USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 124:sc= -0.144 USER MOD Set 1.2: A 57 SER OG : rot -79:sc= 0.163 USER MOD Set 2.1: A 7 THR OG1 : rot 146:sc= 0.863 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.632 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -164:sc= 2.41 (180deg=1.77) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -161:sc= 1.23 (180deg=0.509) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -73:sc= 0.27 USER MOD Single : A 20 SER OG : rot -91:sc= 0.0819 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.231 K(o=-0.23,f=-1.2) USER MOD Single : A 27 LYS NZ :NH3+ -152:sc= 1.27 (180deg=1.11) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0299 X(o=-0.03,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= -0.0131 (180deg=-0.0131) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 41 GLN : amide:sc= -0.168 K(o=-0.17,f=-4.2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.819 USER MOD Single : A 60 ASN : amide:sc=-0.00569 X(o=-0.0057,f=-0.22) 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 -115:sc= 0.957 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.00255 X(o=0.0025,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.380 -7.067 -5.169 1.00 9.67 N ATOM 2 CA MET A 1 11.421 -7.316 -3.675 1.00 10.38 C ATOM 3 C MET A 1 10.007 -7.559 -3.078 1.00 9.62 C ATOM 4 O MET A 1 8.992 -7.215 -3.628 1.00 9.62 O ATOM 5 CB MET A 1 12.223 -6.196 -2.934 1.00 13.77 C ATOM 6 CG MET A 1 11.321 -5.139 -2.216 1.00 16.29 C ATOM 7 SD MET A 1 12.226 -3.731 -1.553 1.00 17.17 S ATOM 8 CE MET A 1 10.761 -2.639 -1.079 1.00 16.11 C ATOM 0 H1 MET A 1 12.335 -7.179 -5.566 1.00 9.67 H new ATOM 0 H2 MET A 1 10.736 -7.750 -5.617 1.00 9.67 H new ATOM 0 H3 MET A 1 11.041 -6.101 -5.351 1.00 9.67 H new ATOM 0 HA MET A 1 11.966 -8.246 -3.510 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.879 -6.660 -2.197 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.863 -5.685 -3.653 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.572 -4.777 -2.921 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.784 -5.628 -1.403 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.126 -1.708 -0.645 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.170 -2.418 -1.968 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.140 -3.160 -0.350 1.00 16.11 H new ATOM 20 N GLN A 2 9.870 -8.299 -1.923 1.00 9.27 N ATOM 21 CA GLN A 2 8.633 -8.605 -1.248 1.00 9.07 C ATOM 22 C GLN A 2 8.150 -7.711 -0.185 1.00 8.72 C ATOM 23 O GLN A 2 9.035 -7.217 0.577 1.00 8.22 O ATOM 24 CB GLN A 2 8.677 -10.022 -0.687 1.00 14.46 C ATOM 25 CG GLN A 2 9.009 -11.226 -1.734 1.00 17.01 C ATOM 26 CD GLN A 2 9.102 -12.610 -1.042 1.00 20.10 C ATOM 27 OE1 GLN A 2 9.738 -12.757 0.002 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.437 -13.612 -1.635 1.00 19.49 N ATOM 0 H GLN A 2 10.678 -8.699 -1.446 1.00 9.27 H new ATOM 0 HA GLN A 2 7.912 -8.464 -2.053 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.424 -10.048 0.106 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.713 -10.233 -0.224 1.00 14.46 H new ATOM 0 HG2 GLN A 2 8.235 -11.259 -2.501 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.951 -11.013 -2.240 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.924 -13.442 -2.500 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.444 -14.544 -1.221 1.00 19.49 H new ATOM 37 N ILE A 3 6.856 -7.448 -0.145 1.00 5.87 N ATOM 38 CA ILE A 3 6.245 -6.735 0.991 1.00 5.07 C ATOM 39 C ILE A 3 5.025 -7.534 1.392 1.00 4.01 C ATOM 40 O ILE A 3 4.650 -8.447 0.660 1.00 4.61 O ATOM 41 CB ILE A 3 5.795 -5.275 0.782 1.00 6.55 C ATOM 42 CG1 ILE A 3 4.901 -5.202 -0.519 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.060 -4.345 0.684 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.313 -3.796 -0.767 1.00 10.83 C ATOM 0 H ILE A 3 6.199 -7.712 -0.879 1.00 5.87 H new ATOM 0 HA ILE A 3 7.038 -6.659 1.735 1.00 5.07 H new ATOM 0 HB ILE A 3 5.199 -4.927 1.625 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.499 -5.497 -1.381 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.086 -5.921 -0.434 1.00 4.72 H new ATOM 0 HG21 ILE A 3 6.742 -3.313 0.536 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.638 -4.418 1.605 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.678 -4.658 -0.158 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.709 -3.809 -1.674 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.690 -3.508 0.080 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.124 -3.077 -0.882 1.00 10.83 H new ATOM 56 N PHE A 4 4.497 -7.334 2.601 1.00 4.55 N ATOM 57 CA PHE A 4 3.293 -7.983 3.088 1.00 4.68 C ATOM 58 C PHE A 4 2.273 -6.826 3.331 1.00 5.30 C ATOM 59 O PHE A 4 2.580 -5.795 3.903 1.00 5.58 O ATOM 60 CB PHE A 4 3.413 -8.821 4.417 1.00 4.83 C ATOM 61 CG PHE A 4 4.505 -9.803 4.175 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.271 -10.863 3.258 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.829 -9.636 4.662 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.215 -11.833 3.071 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.800 -10.622 4.444 1.00 10.61 C ATOM 66 CZ PHE A 4 6.532 -11.708 3.600 1.00 8.90 C ATOM 0 H PHE A 4 4.912 -6.698 3.282 1.00 4.55 H new ATOM 0 HA PHE A 4 3.009 -8.723 2.340 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.645 -8.178 5.266 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.475 -9.327 4.647 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.343 -10.902 2.707 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.090 -8.740 5.206 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.956 -12.717 2.508 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.762 -10.545 4.930 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.300 -12.428 3.358 1.00 8.90 H new ATOM 76 N VAL A 5 1.007 -6.966 2.869 1.00 4.44 N ATOM 77 CA VAL A 5 -0.068 -6.012 3.050 1.00 3.87 C ATOM 78 C VAL A 5 -1.178 -6.679 3.791 1.00 4.93 C ATOM 79 O VAL A 5 -1.656 -7.762 3.400 1.00 6.84 O ATOM 80 CB VAL A 5 -0.662 -5.570 1.754 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.661 -4.459 2.009 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.544 -5.059 0.952 1.00 9.13 C ATOM 0 H VAL A 5 0.714 -7.788 2.340 1.00 4.44 H new ATOM 0 HA VAL A 5 0.355 -5.156 3.575 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.199 -6.359 1.227 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.095 -4.136 1.063 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.451 -4.824 2.665 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.156 -3.617 2.483 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.210 -4.709 -0.025 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.017 -4.237 1.490 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.263 -5.868 0.821 1.00 9.13 H new ATOM 92 N LYS A 6 -1.561 -6.084 4.872 1.00 6.04 N ATOM 93 CA LYS A 6 -2.520 -6.641 5.876 1.00 6.12 C ATOM 94 C LYS A 6 -3.821 -5.871 5.859 1.00 6.57 C ATOM 95 O LYS A 6 -3.847 -4.707 6.329 1.00 5.76 O ATOM 96 CB LYS A 6 -1.895 -6.650 7.309 1.00 7.45 C ATOM 97 CG LYS A 6 -0.647 -7.513 7.491 1.00 11.12 C ATOM 98 CD LYS A 6 -0.295 -7.451 8.976 1.00 14.54 C ATOM 99 CE LYS A 6 0.919 -8.282 9.337 1.00 18.84 C ATOM 100 NZ LYS A 6 1.311 -8.119 10.727 1.00 20.55 N ATOM 0 H LYS A 6 -1.223 -5.156 5.126 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.733 -7.674 5.600 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.646 -5.624 7.581 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.654 -6.991 8.013 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.836 -8.540 7.179 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.176 -7.140 6.881 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.114 -6.414 9.257 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.149 -7.794 9.560 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.706 -9.333 9.144 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.752 -8.002 8.692 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 2.146 -8.708 10.924 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 1.541 -7.121 10.908 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.528 -8.412 11.345 1.00 20.55 H new ATOM 114 N THR A 7 -4.951 -6.471 5.351 1.00 7.41 N ATOM 115 CA THR A 7 -6.302 -5.868 5.297 1.00 7.48 C ATOM 116 C THR A 7 -6.903 -5.449 6.696 1.00 8.75 C ATOM 117 O THR A 7 -6.296 -5.676 7.725 1.00 8.58 O ATOM 118 CB THR A 7 -7.366 -6.593 4.446 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.951 -7.629 5.095 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.743 -7.051 3.114 1.00 9.17 C ATOM 0 H THR A 7 -4.930 -7.413 4.961 1.00 7.41 H new ATOM 0 HA THR A 7 -6.068 -4.958 4.745 1.00 7.48 H new ATOM 0 HB THR A 7 -8.165 -5.879 4.246 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.888 -7.702 4.818 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.497 -7.562 2.516 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.374 -6.183 2.567 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.916 -7.732 3.314 1.00 9.17 H new ATOM 128 N LEU A 8 -8.153 -4.904 6.769 1.00 9.84 N ATOM 129 CA LEU A 8 -8.910 -4.689 7.967 1.00 14.15 C ATOM 130 C LEU A 8 -9.632 -5.986 8.382 1.00 17.37 C ATOM 131 O LEU A 8 -10.129 -6.153 9.494 1.00 17.01 O ATOM 132 CB LEU A 8 -10.044 -3.677 7.697 1.00 16.63 C ATOM 133 CG LEU A 8 -9.574 -2.284 7.348 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.718 -1.323 6.946 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.919 -1.563 8.549 1.00 18.59 C ATOM 0 H LEU A 8 -8.654 -4.599 5.934 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.214 -4.343 8.731 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.662 -4.053 6.881 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.681 -3.621 8.580 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.884 -2.466 6.524 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.304 -0.343 6.710 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.235 -1.719 6.072 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.422 -1.229 7.773 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.599 -0.566 8.245 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.641 -1.480 9.361 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.055 -2.134 8.889 1.00 18.59 H new ATOM 147 N THR A 9 -9.823 -6.891 7.385 1.00 18.33 N ATOM 148 CA THR A 9 -10.598 -8.139 7.494 1.00 19.24 C ATOM 149 C THR A 9 -9.730 -9.258 7.913 1.00 19.48 C ATOM 150 O THR A 9 -10.044 -10.425 7.872 1.00 23.14 O ATOM 151 CB THR A 9 -11.385 -8.484 6.211 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.549 -8.656 5.102 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.236 -7.203 5.824 1.00 19.70 C ATOM 0 H THR A 9 -9.425 -6.759 6.455 1.00 18.33 H new ATOM 0 HA THR A 9 -11.349 -7.973 8.266 1.00 19.24 H new ATOM 0 HB THR A 9 -11.954 -9.391 6.416 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.090 -8.874 4.315 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.809 -7.406 4.919 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.918 -6.960 6.638 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.567 -6.361 5.648 1.00 19.70 H new ATOM 161 N GLY A 10 -8.433 -9.019 8.239 1.00 19.43 N ATOM 162 CA GLY A 10 -7.473 -9.986 8.785 1.00 18.74 C ATOM 163 C GLY A 10 -6.688 -10.737 7.751 1.00 17.62 C ATOM 164 O GLY A 10 -5.836 -11.550 8.162 1.00 19.74 O ATOM 0 H GLY A 10 -8.017 -8.095 8.118 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.778 -9.459 9.438 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.012 -10.703 9.405 1.00 18.74 H new ATOM 168 N LYS A 11 -6.878 -10.429 6.475 1.00 13.56 N ATOM 169 CA LYS A 11 -6.076 -11.153 5.513 1.00 11.91 C ATOM 170 C LYS A 11 -4.772 -10.466 5.230 1.00 10.18 C ATOM 171 O LYS A 11 -4.686 -9.276 5.021 1.00 9.10 O ATOM 172 CB LYS A 11 -6.908 -11.139 4.183 1.00 13.43 C ATOM 173 CG LYS A 11 -6.444 -12.140 3.058 1.00 16.69 C ATOM 174 CD LYS A 11 -7.466 -12.080 1.863 1.00 17.92 C ATOM 175 CE LYS A 11 -7.012 -12.919 0.681 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.083 -12.997 -0.392 1.00 21.93 N ATOM 0 H LYS A 11 -7.529 -9.736 6.106 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.854 -12.149 5.895 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.948 -11.357 4.428 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.882 -10.129 3.774 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.444 -11.879 2.711 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.389 -13.153 3.456 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.441 -12.430 2.202 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.592 -11.045 1.545 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.103 -12.491 0.258 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.763 -13.924 1.021 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.892 -13.808 -1.015 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.014 -13.116 0.055 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.077 -12.121 -0.952 1.00 21.93 H new ATOM 190 N THR A 12 -3.682 -11.302 5.109 1.00 9.63 N ATOM 191 CA THR A 12 -2.382 -10.868 4.655 1.00 9.85 C ATOM 192 C THR A 12 -2.249 -11.270 3.223 1.00 11.66 C ATOM 193 O THR A 12 -2.636 -12.364 2.880 1.00 12.33 O ATOM 194 CB THR A 12 -1.181 -11.600 5.377 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.373 -11.340 6.767 1.00 10.91 O ATOM 196 CG2 THR A 12 0.214 -10.990 5.000 1.00 9.63 C ATOM 0 H THR A 12 -3.720 -12.296 5.335 1.00 9.63 H new ATOM 0 HA THR A 12 -2.328 -9.797 4.850 1.00 9.85 H new ATOM 0 HB THR A 12 -1.176 -12.653 5.095 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.658 -11.770 7.282 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.001 -11.531 5.524 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.370 -11.075 3.925 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.242 -9.939 5.289 1.00 9.63 H new ATOM 204 N ILE A 13 -1.603 -10.452 2.432 1.00 10.42 N ATOM 205 CA ILE A 13 -1.238 -10.824 1.093 1.00 11.84 C ATOM 206 C ILE A 13 0.207 -10.492 0.910 1.00 10.55 C ATOM 207 O ILE A 13 0.700 -9.596 1.608 1.00 11.92 O ATOM 208 CB ILE A 13 -2.008 -10.151 -0.048 1.00 14.86 C ATOM 209 CG1 ILE A 13 -1.983 -8.589 -0.103 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.423 -10.791 -0.065 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.589 -7.967 -1.351 1.00 16.46 C ATOM 0 H ILE A 13 -1.316 -9.510 2.700 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.481 -11.884 1.018 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.483 -10.349 -0.982 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.514 -8.204 0.768 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -0.948 -8.257 -0.019 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.015 -10.344 -0.864 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.335 -11.864 -0.235 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.914 -10.615 0.892 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.520 -6.881 -1.287 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.046 -8.313 -2.230 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.636 -8.260 -1.432 1.00 16.46 H new ATOM 223 N THR A 14 0.937 -11.096 -0.059 1.00 9.39 N ATOM 224 CA THR A 14 2.325 -10.723 -0.434 1.00 9.63 C ATOM 225 C THR A 14 2.398 -10.095 -1.795 1.00 11.20 C ATOM 226 O THR A 14 2.016 -10.630 -2.797 1.00 11.63 O ATOM 227 CB THR A 14 3.168 -11.960 -0.563 1.00 10.38 C ATOM 228 OG1 THR A 14 3.005 -12.751 0.567 1.00 16.30 O ATOM 229 CG2 THR A 14 4.652 -11.553 -0.731 1.00 11.66 C ATOM 0 H THR A 14 0.572 -11.871 -0.613 1.00 9.39 H new ATOM 0 HA THR A 14 2.665 -10.036 0.341 1.00 9.63 H new ATOM 0 HB THR A 14 2.858 -12.532 -1.438 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.470 -12.339 1.325 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.266 -12.448 -0.825 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.762 -10.942 -1.627 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.974 -10.982 0.140 1.00 11.66 H new ATOM 237 N LEU A 15 2.890 -8.849 -1.809 1.00 8.29 N ATOM 238 CA LEU A 15 3.243 -8.162 -3.005 1.00 9.03 C ATOM 239 C LEU A 15 4.694 -8.147 -3.447 1.00 8.59 C ATOM 240 O LEU A 15 5.546 -7.835 -2.628 1.00 7.79 O ATOM 241 CB LEU A 15 2.756 -6.722 -2.982 1.00 11.08 C ATOM 242 CG LEU A 15 1.326 -6.569 -2.582 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.882 -5.101 -2.365 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.310 -7.178 -3.584 1.00 15.27 C ATOM 0 H LEU A 15 3.047 -8.303 -0.962 1.00 8.29 H new ATOM 0 HA LEU A 15 2.735 -8.783 -3.743 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.378 -6.150 -2.293 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.894 -6.287 -3.972 1.00 11.08 H new ATOM 0 HG LEU A 15 1.306 -7.119 -1.641 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.169 -5.078 -2.077 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.485 -4.651 -1.576 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.017 -4.540 -3.289 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.704 -7.022 -3.215 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.421 -6.694 -4.554 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.497 -8.247 -3.688 1.00 15.27 H new ATOM 256 N GLU A 16 5.014 -8.410 -4.777 1.00 11.04 N ATOM 257 CA GLU A 16 6.312 -8.295 -5.368 1.00 11.50 C ATOM 258 C GLU A 16 6.291 -6.840 -5.911 1.00 10.13 C ATOM 259 O GLU A 16 5.376 -6.481 -6.632 1.00 9.83 O ATOM 260 CB GLU A 16 6.454 -9.342 -6.435 1.00 17.22 C ATOM 261 CG GLU A 16 7.584 -9.108 -7.455 1.00 23.33 C ATOM 262 CD GLU A 16 8.891 -9.090 -6.771 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.326 -10.160 -6.233 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.550 -8.034 -6.783 1.00 28.90 O ATOM 0 H GLU A 16 4.309 -8.716 -5.447 1.00 11.04 H new ATOM 0 HA GLU A 16 7.160 -8.458 -4.703 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.619 -10.306 -5.953 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.510 -9.413 -6.976 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.571 -9.894 -8.210 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.424 -8.164 -7.975 1.00 23.33 H new ATOM 271 N VAL A 17 7.307 -6.032 -5.536 1.00 8.99 N ATOM 272 CA VAL A 17 7.437 -4.633 -5.766 1.00 8.85 C ATOM 273 C VAL A 17 8.896 -4.292 -6.055 1.00 8.04 C ATOM 274 O VAL A 17 9.751 -5.055 -5.542 1.00 8.99 O ATOM 275 CB VAL A 17 6.889 -3.820 -4.630 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.328 -3.809 -4.575 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.517 -4.245 -3.331 1.00 10.54 C ATOM 0 H VAL A 17 8.108 -6.403 -5.024 1.00 8.99 H new ATOM 0 HA VAL A 17 6.839 -4.373 -6.639 1.00 8.85 H new ATOM 0 HB VAL A 17 7.164 -2.781 -4.810 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.998 -3.204 -3.731 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.934 -3.387 -5.500 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.961 -4.828 -4.456 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.109 -3.646 -2.517 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.302 -5.298 -3.150 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.596 -4.099 -3.384 1.00 10.54 H new ATOM 287 N GLU A 18 9.195 -3.209 -6.760 1.00 7.29 N ATOM 288 CA GLU A 18 10.517 -2.664 -6.841 1.00 7.08 C ATOM 289 C GLU A 18 10.659 -1.441 -5.935 1.00 6.45 C ATOM 290 O GLU A 18 9.658 -0.809 -5.666 1.00 5.28 O ATOM 291 CB GLU A 18 10.911 -2.271 -8.332 1.00 10.28 C ATOM 292 CG GLU A 18 10.795 -3.394 -9.399 1.00 12.65 C ATOM 293 CD GLU A 18 11.752 -4.606 -9.174 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.938 -4.409 -8.745 1.00 18.17 O ATOM 295 OE2 GLU A 18 11.327 -5.739 -9.432 1.00 14.33 O ATOM 0 H GLU A 18 8.503 -2.685 -7.296 1.00 7.29 H new ATOM 0 HA GLU A 18 11.199 -3.444 -6.504 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.280 -1.438 -8.643 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.939 -1.908 -8.329 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.767 -3.757 -9.415 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.997 -2.966 -10.381 1.00 12.65 H new ATOM 302 N PRO A 19 11.815 -1.014 -5.356 1.00 7.24 N ATOM 303 CA PRO A 19 11.856 0.117 -4.463 1.00 7.07 C ATOM 304 C PRO A 19 11.463 1.437 -5.137 1.00 6.65 C ATOM 305 O PRO A 19 11.002 2.378 -4.469 1.00 6.37 O ATOM 306 CB PRO A 19 13.333 0.206 -4.009 1.00 7.61 C ATOM 307 CG PRO A 19 14.107 -0.666 -4.936 1.00 8.16 C ATOM 308 CD PRO A 19 13.097 -1.721 -5.363 1.00 7.49 C ATOM 0 HA PRO A 19 11.145 -0.025 -3.649 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.692 1.234 -4.052 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.444 -0.128 -2.977 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.487 -0.106 -5.790 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.968 -1.113 -4.440 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.328 -2.117 -6.352 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.089 -2.567 -4.675 1.00 7.49 H new ATOM 316 N SER A 20 11.573 1.448 -6.456 1.00 6.80 N ATOM 317 CA SER A 20 11.284 2.556 -7.394 1.00 6.28 C ATOM 318 C SER A 20 9.818 2.586 -7.747 1.00 8.45 C ATOM 319 O SER A 20 9.321 3.600 -8.278 1.00 7.26 O ATOM 320 CB SER A 20 12.105 2.355 -8.670 1.00 8.57 C ATOM 321 OG SER A 20 12.038 0.964 -9.092 1.00 11.13 O ATOM 0 H SER A 20 11.893 0.618 -6.955 1.00 6.80 H new ATOM 0 HA SER A 20 11.548 3.500 -6.917 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.727 3.002 -9.461 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.142 2.640 -8.494 1.00 8.57 H new ATOM 0 HG SER A 20 12.779 0.464 -8.691 1.00 11.13 H new ATOM 327 N ASP A 21 8.936 1.582 -7.462 1.00 7.50 N ATOM 328 CA ASP A 21 7.494 1.787 -7.503 1.00 7.70 C ATOM 329 C ASP A 21 6.897 2.881 -6.614 1.00 7.08 C ATOM 330 O ASP A 21 7.048 2.993 -5.380 1.00 8.11 O ATOM 331 CB ASP A 21 6.777 0.415 -7.173 1.00 11.00 C ATOM 332 CG ASP A 21 6.949 -0.628 -8.264 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.763 -0.331 -9.423 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.189 -1.746 -7.880 1.00 18.03 O ATOM 0 H ASP A 21 9.218 0.636 -7.205 1.00 7.50 H new ATOM 0 HA ASP A 21 7.312 2.150 -8.515 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.174 0.021 -6.237 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.714 0.597 -7.017 1.00 11.00 H new ATOM 339 N THR A 22 6.068 3.657 -7.278 1.00 5.37 N ATOM 340 CA THR A 22 5.239 4.623 -6.599 1.00 6.01 C ATOM 341 C THR A 22 4.198 4.038 -5.683 1.00 8.01 C ATOM 342 O THR A 22 3.844 2.843 -5.806 1.00 8.11 O ATOM 343 CB THR A 22 4.655 5.607 -7.556 1.00 8.92 C ATOM 344 OG1 THR A 22 3.749 5.038 -8.485 1.00 10.22 O ATOM 345 CG2 THR A 22 5.673 6.454 -8.363 1.00 9.65 C ATOM 0 H THR A 22 5.952 3.636 -8.291 1.00 5.37 H new ATOM 0 HA THR A 22 5.916 5.153 -5.929 1.00 6.01 H new ATOM 0 HB THR A 22 4.129 6.270 -6.868 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.405 5.739 -9.078 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.137 7.134 -9.025 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.292 7.030 -7.676 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.306 5.794 -8.956 1.00 9.65 H new ATOM 353 N ILE A 23 3.613 4.806 -4.697 1.00 8.32 N ATOM 354 CA ILE A 23 2.699 4.280 -3.788 1.00 9.92 C ATOM 355 C ILE A 23 1.355 3.904 -4.503 1.00 10.01 C ATOM 356 O ILE A 23 0.713 2.936 -4.172 1.00 8.71 O ATOM 357 CB ILE A 23 2.460 5.243 -2.645 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.762 5.616 -1.858 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.489 4.719 -1.601 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.627 4.431 -1.394 1.00 12.30 C ATOM 0 H ILE A 23 3.806 5.799 -4.566 1.00 8.32 H new ATOM 0 HA ILE A 23 3.122 3.366 -3.371 1.00 9.92 H new ATOM 0 HB ILE A 23 2.050 6.115 -3.155 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.373 6.262 -2.489 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.480 6.200 -0.982 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.366 5.462 -0.813 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.524 4.523 -2.068 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.879 3.796 -1.172 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.501 4.805 -0.861 1.00 12.30 H new ATOM 0 HD12 ILE A 23 4.043 3.792 -0.731 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.950 3.855 -2.261 1.00 12.30 H new ATOM 372 N GLU A 24 0.953 4.724 -5.465 1.00 9.54 N ATOM 373 CA GLU A 24 -0.136 4.483 -6.400 1.00 11.81 C ATOM 374 C GLU A 24 -0.015 3.100 -7.080 1.00 11.14 C ATOM 375 O GLU A 24 -1.004 2.365 -7.226 1.00 10.62 O ATOM 376 CB GLU A 24 -0.107 5.630 -7.494 1.00 19.24 C ATOM 377 CG GLU A 24 -1.142 5.499 -8.681 1.00 27.76 C ATOM 378 CD GLU A 24 -1.198 6.581 -9.769 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.203 6.723 -10.501 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.281 7.248 -9.926 1.00 34.80 O ATOM 0 H GLU A 24 1.404 5.625 -5.622 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.080 4.489 -5.855 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.280 6.583 -6.994 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.896 5.671 -7.919 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.948 4.548 -9.178 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.136 5.431 -8.239 1.00 27.76 H new ATOM 387 N ASN A 25 1.139 2.721 -7.585 1.00 9.43 N ATOM 388 CA ASN A 25 1.354 1.488 -8.297 1.00 10.96 C ATOM 389 C ASN A 25 1.130 0.282 -7.371 1.00 9.68 C ATOM 390 O ASN A 25 0.604 -0.700 -7.864 1.00 9.33 O ATOM 391 CB ASN A 25 2.854 1.529 -8.835 1.00 16.78 C ATOM 392 CG ASN A 25 3.077 0.370 -9.772 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.175 -0.821 -9.395 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.027 0.709 -11.094 1.00 24.70 N ATOM 0 H ASN A 25 1.983 3.288 -7.506 1.00 9.43 H new ATOM 0 HA ASN A 25 0.651 1.382 -9.123 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.042 2.471 -9.351 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.554 1.477 -8.001 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.070 -0.017 -11.809 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.947 1.689 -11.367 1.00 24.70 H new ATOM 401 N VAL A 26 1.613 0.378 -6.123 1.00 6.52 N ATOM 402 CA VAL A 26 1.353 -0.626 -5.082 1.00 5.53 C ATOM 403 C VAL A 26 -0.199 -0.811 -4.860 1.00 4.42 C ATOM 404 O VAL A 26 -0.640 -1.933 -4.701 1.00 3.40 O ATOM 405 CB VAL A 26 1.994 -0.355 -3.802 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.855 -1.422 -2.750 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.504 -0.286 -4.143 1.00 8.12 C ATOM 0 H VAL A 26 2.195 1.154 -5.808 1.00 6.52 H new ATOM 0 HA VAL A 26 1.800 -1.545 -5.462 1.00 5.53 H new ATOM 0 HB VAL A 26 1.530 0.538 -3.383 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.372 -1.108 -1.843 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.799 -1.580 -2.530 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.293 -2.351 -3.114 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.073 -0.084 -3.236 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.825 -1.237 -4.569 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.678 0.512 -4.865 1.00 8.12 H new ATOM 417 N LYS A 27 -1.020 0.272 -4.768 1.00 2.64 N ATOM 418 CA LYS A 27 -2.529 0.294 -4.699 1.00 4.14 C ATOM 419 C LYS A 27 -3.136 -0.458 -5.894 1.00 5.58 C ATOM 420 O LYS A 27 -4.068 -1.219 -5.716 1.00 4.11 O ATOM 421 CB LYS A 27 -3.015 1.758 -4.562 1.00 3.97 C ATOM 422 CG LYS A 27 -2.714 2.401 -3.233 1.00 7.45 C ATOM 423 CD LYS A 27 -3.220 3.846 -3.129 1.00 9.02 C ATOM 424 CE LYS A 27 -3.070 4.335 -1.676 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.452 5.780 -1.605 1.00 15.47 N ATOM 0 H LYS A 27 -0.634 1.215 -4.737 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.878 -0.238 -3.814 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.556 2.354 -5.351 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.092 1.786 -4.728 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.167 1.807 -2.439 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.637 2.388 -3.067 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.655 4.491 -3.802 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.264 3.901 -3.437 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.703 3.745 -1.013 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.043 4.200 -1.338 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.939 6.237 -0.824 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.207 6.248 -2.501 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.476 5.861 -1.441 1.00 15.47 H new ATOM 439 N ALA A 28 -2.537 -0.243 -7.074 1.00 6.61 N ATOM 440 CA ALA A 28 -2.981 -1.013 -8.246 1.00 7.74 C ATOM 441 C ALA A 28 -2.600 -2.459 -8.177 1.00 9.17 C ATOM 442 O ALA A 28 -3.409 -3.253 -8.678 1.00 11.45 O ATOM 443 CB ALA A 28 -2.464 -0.325 -9.538 1.00 7.68 C ATOM 0 H ALA A 28 -1.782 0.422 -7.241 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.071 -1.014 -8.259 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.791 -0.893 -10.409 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.862 0.688 -9.595 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.375 -0.286 -9.519 1.00 7.68 H new ATOM 449 N LYS A 29 -1.464 -2.897 -7.519 1.00 8.96 N ATOM 450 CA LYS A 29 -1.198 -4.301 -7.278 1.00 7.90 C ATOM 451 C LYS A 29 -2.273 -4.855 -6.332 1.00 6.92 C ATOM 452 O LYS A 29 -2.773 -6.012 -6.528 1.00 6.87 O ATOM 453 CB LYS A 29 0.248 -4.469 -6.726 1.00 10.28 C ATOM 454 CG LYS A 29 1.362 -4.118 -7.736 1.00 14.94 C ATOM 455 CD LYS A 29 2.814 -4.352 -7.294 1.00 19.69 C ATOM 456 CE LYS A 29 4.003 -3.842 -8.120 1.00 22.63 C ATOM 457 NZ LYS A 29 4.070 -4.389 -9.476 1.00 24.98 N ATOM 0 H LYS A 29 -0.743 -2.270 -7.162 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.250 -4.876 -8.203 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.362 -3.839 -5.844 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.382 -5.501 -6.400 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.189 -4.696 -8.644 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.256 -3.066 -8.003 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.914 -3.921 -6.298 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.942 -5.429 -7.189 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.949 -2.755 -8.181 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.927 -4.086 -7.596 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.898 -3.997 -9.968 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.153 -5.425 -9.429 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.206 -4.135 -9.996 1.00 24.98 H new ATOM 471 N ILE A 30 -2.698 -4.197 -5.340 1.00 4.57 N ATOM 472 CA ILE A 30 -3.767 -4.608 -4.439 1.00 5.58 C ATOM 473 C ILE A 30 -5.127 -4.783 -5.235 1.00 7.26 C ATOM 474 O ILE A 30 -5.946 -5.668 -4.910 1.00 9.46 O ATOM 475 CB ILE A 30 -3.907 -3.802 -3.134 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.603 -3.963 -2.371 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.191 -4.117 -2.321 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.377 -2.836 -1.374 1.00 2.00 C ATOM 0 H ILE A 30 -2.305 -3.290 -5.089 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.465 -5.583 -4.056 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.061 -2.747 -3.361 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.608 -4.917 -1.843 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.773 -3.994 -3.077 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.209 -3.506 -1.419 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.069 -3.895 -2.927 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.198 -5.172 -2.045 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.433 -2.995 -0.853 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.344 -1.884 -1.903 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.192 -2.821 -0.651 1.00 2.00 H new ATOM 490 N GLN A 31 -5.434 -3.896 -6.261 1.00 7.06 N ATOM 491 CA GLN A 31 -6.589 -4.068 -7.156 1.00 8.67 C ATOM 492 C GLN A 31 -6.512 -5.373 -7.884 1.00 10.90 C ATOM 493 O GLN A 31 -7.517 -6.097 -8.063 1.00 9.63 O ATOM 494 CB GLN A 31 -6.772 -2.970 -8.157 1.00 9.12 C ATOM 495 CG GLN A 31 -7.945 -3.112 -9.218 1.00 10.76 C ATOM 496 CD GLN A 31 -7.939 -1.874 -10.204 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.927 -1.143 -10.338 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.790 -1.657 -10.879 1.00 14.76 N ATOM 0 H GLN A 31 -4.879 -3.064 -6.464 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.454 -4.042 -6.494 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.930 -2.042 -7.608 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.837 -2.861 -8.706 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.825 -4.037 -9.782 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.905 -3.173 -8.705 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -5.994 -2.280 -10.744 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.718 -0.870 -11.524 1.00 14.76 H new ATOM 507 N ASP A 32 -5.308 -5.798 -8.384 1.00 10.93 N ATOM 508 CA ASP A 32 -5.093 -7.035 -9.045 1.00 14.01 C ATOM 509 C ASP A 32 -5.346 -8.205 -8.157 1.00 14.04 C ATOM 510 O ASP A 32 -6.010 -9.171 -8.669 1.00 13.39 O ATOM 511 CB ASP A 32 -3.635 -7.155 -9.579 1.00 18.01 C ATOM 512 CG ASP A 32 -3.411 -6.069 -10.619 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.384 -5.745 -11.452 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.240 -5.547 -10.693 1.00 25.17 O ATOM 0 H ASP A 32 -4.460 -5.236 -8.312 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.802 -7.046 -9.873 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -2.922 -7.049 -8.761 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.472 -8.139 -10.018 1.00 18.01 H new ATOM 519 N LYS A 33 -4.842 -8.093 -6.890 1.00 14.22 N ATOM 520 CA LYS A 33 -4.986 -9.206 -5.982 1.00 14.00 C ATOM 521 C LYS A 33 -6.320 -9.340 -5.248 1.00 12.37 C ATOM 522 O LYS A 33 -6.917 -10.430 -5.101 1.00 12.17 O ATOM 523 CB LYS A 33 -3.811 -9.134 -4.997 1.00 18.62 C ATOM 524 CG LYS A 33 -2.516 -9.536 -5.776 1.00 24.00 C ATOM 525 CD LYS A 33 -1.541 -10.213 -4.813 1.00 27.61 C ATOM 526 CE LYS A 33 -0.259 -10.730 -5.471 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.422 -11.433 -6.798 1.00 30.06 N ATOM 0 H LYS A 33 -4.361 -7.275 -6.516 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.977 -10.109 -6.592 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.715 -8.128 -4.588 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.976 -9.806 -4.155 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.765 -10.211 -6.595 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.055 -8.653 -6.219 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.273 -9.505 -4.029 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.048 -11.047 -4.328 1.00 27.61 H new ATOM 0 HE2 LYS A 33 0.417 -9.887 -5.612 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.228 -11.416 -4.778 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.509 -11.738 -7.146 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.036 -12.264 -6.678 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.852 -10.782 -7.485 1.00 30.06 H new ATOM 541 N GLU A 34 -6.952 -8.251 -4.820 1.00 10.11 N ATOM 542 CA GLU A 34 -8.172 -8.221 -4.051 1.00 10.07 C ATOM 543 C GLU A 34 -9.315 -7.509 -4.684 1.00 9.32 C ATOM 544 O GLU A 34 -10.344 -7.451 -4.001 1.00 11.61 O ATOM 545 CB GLU A 34 -7.874 -7.522 -2.682 1.00 14.77 C ATOM 546 CG GLU A 34 -6.942 -8.389 -1.719 1.00 18.75 C ATOM 547 CD GLU A 34 -7.693 -9.624 -1.334 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.744 -9.505 -0.700 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.226 -10.758 -1.677 1.00 25.19 O ATOM 0 H GLU A 34 -6.597 -7.315 -5.017 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.480 -9.262 -3.954 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.396 -6.561 -2.870 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.816 -7.316 -2.175 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.012 -8.651 -2.224 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.673 -7.815 -0.832 1.00 18.75 H new ATOM 556 N GLY A 35 -9.163 -6.914 -5.867 1.00 7.22 N ATOM 557 CA GLY A 35 -10.281 -6.402 -6.553 1.00 6.29 C ATOM 558 C GLY A 35 -10.805 -5.027 -6.134 1.00 6.93 C ATOM 559 O GLY A 35 -11.819 -4.527 -6.666 1.00 7.41 O ATOM 0 H GLY A 35 -8.270 -6.790 -6.343 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.032 -6.357 -7.613 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.096 -7.118 -6.447 1.00 6.29 H new ATOM 563 N ILE A 36 -10.175 -4.317 -5.167 1.00 5.86 N ATOM 564 CA ILE A 36 -10.634 -3.052 -4.552 1.00 6.07 C ATOM 565 C ILE A 36 -10.117 -1.887 -5.298 1.00 6.36 C ATOM 566 O ILE A 36 -8.917 -1.901 -5.569 1.00 6.18 O ATOM 567 CB ILE A 36 -10.134 -2.977 -3.090 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.422 -4.263 -2.296 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.668 -1.692 -2.341 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.513 -4.425 -1.065 1.00 9.49 C ATOM 0 H ILE A 36 -9.286 -4.629 -4.776 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.723 -3.032 -4.579 1.00 6.07 H new ATOM 0 HB ILE A 36 -9.049 -2.886 -3.147 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.463 -4.259 -1.974 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.294 -5.125 -2.951 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.290 -1.684 -1.319 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.325 -0.798 -2.862 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.758 -1.707 -2.325 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.764 -5.350 -0.546 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.471 -4.459 -1.384 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.659 -3.580 -0.391 1.00 9.49 H new ATOM 582 N PRO A 37 -10.815 -0.867 -5.751 1.00 8.65 N ATOM 583 CA PRO A 37 -10.157 0.108 -6.622 1.00 9.18 C ATOM 584 C PRO A 37 -9.168 1.036 -5.938 1.00 9.85 C ATOM 585 O PRO A 37 -9.385 1.353 -4.795 1.00 8.51 O ATOM 586 CB PRO A 37 -11.354 0.919 -7.291 1.00 11.42 C ATOM 587 CG PRO A 37 -12.544 -0.079 -7.125 1.00 9.27 C ATOM 588 CD PRO A 37 -12.268 -0.823 -5.828 1.00 8.33 C ATOM 0 HA PRO A 37 -9.525 -0.414 -7.341 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.540 1.866 -6.785 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.157 1.151 -8.338 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.496 0.449 -7.080 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.600 -0.767 -7.968 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.698 -0.305 -4.971 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.698 -1.825 -5.843 1.00 8.33 H new ATOM 596 N PRO A 38 -8.034 1.467 -6.552 1.00 8.71 N ATOM 597 CA PRO A 38 -6.880 2.107 -5.862 1.00 9.08 C ATOM 598 C PRO A 38 -7.218 3.417 -5.241 1.00 9.28 C ATOM 599 O PRO A 38 -6.472 3.912 -4.354 1.00 6.50 O ATOM 600 CB PRO A 38 -5.844 2.171 -6.928 1.00 10.31 C ATOM 601 CG PRO A 38 -6.612 2.196 -8.285 1.00 10.81 C ATOM 602 CD PRO A 38 -7.754 1.245 -7.971 1.00 12.00 C ATOM 0 HA PRO A 38 -6.532 1.546 -4.995 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.225 3.061 -6.815 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.177 1.310 -6.874 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.963 3.195 -8.545 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.998 1.848 -9.116 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.628 1.457 -8.586 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.473 0.210 -8.163 1.00 12.00 H new ATOM 610 N ASP A 39 -8.281 4.059 -5.671 1.00 11.20 N ATOM 611 CA ASP A 39 -8.566 5.320 -5.000 1.00 14.96 C ATOM 612 C ASP A 39 -9.456 5.185 -3.741 1.00 13.99 C ATOM 613 O ASP A 39 -9.754 6.204 -3.070 1.00 13.75 O ATOM 614 CB ASP A 39 -9.316 6.246 -5.974 1.00 24.16 C ATOM 615 CG ASP A 39 -8.473 6.577 -7.195 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.313 5.743 -8.146 1.00 34.22 O ATOM 617 OD2 ASP A 39 -7.942 7.709 -7.152 1.00 35.55 O ATOM 0 H ASP A 39 -8.917 3.769 -6.414 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.598 5.712 -4.687 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.243 5.768 -6.290 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -9.592 7.167 -5.461 1.00 24.16 H new ATOM 622 N GLN A 40 -9.802 3.914 -3.393 1.00 11.60 N ATOM 623 CA GLN A 40 -10.633 3.533 -2.226 1.00 10.76 C ATOM 624 C GLN A 40 -9.705 3.142 -1.030 1.00 8.01 C ATOM 625 O GLN A 40 -10.065 2.816 0.075 1.00 8.96 O ATOM 626 CB GLN A 40 -11.589 2.353 -2.570 1.00 11.14 C ATOM 627 CG GLN A 40 -12.716 2.049 -1.580 1.00 14.85 C ATOM 628 CD GLN A 40 -13.600 0.957 -2.080 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.627 -0.118 -1.456 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.393 1.079 -3.167 1.00 18.16 N ATOM 0 H GLN A 40 -9.499 3.106 -3.936 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.249 4.389 -1.949 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.040 2.557 -3.541 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -10.986 1.452 -2.681 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.290 1.763 -0.618 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.307 2.949 -1.412 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.395 1.948 -3.702 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.990 0.303 -3.453 1.00 18.16 H new ATOM 639 N GLN A 41 -8.425 3.196 -1.289 1.00 6.52 N ATOM 640 CA GLN A 41 -7.397 2.581 -0.483 1.00 3.87 C ATOM 641 C GLN A 41 -6.483 3.577 0.167 1.00 4.79 C ATOM 642 O GLN A 41 -5.902 4.495 -0.423 1.00 6.34 O ATOM 643 CB GLN A 41 -6.434 1.731 -1.427 1.00 4.20 C ATOM 644 CG GLN A 41 -7.132 0.611 -2.162 1.00 3.20 C ATOM 645 CD GLN A 41 -6.058 -0.223 -2.891 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.895 -0.241 -2.521 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.526 -0.914 -3.953 1.00 7.13 N ATOM 0 H GLN A 41 -8.052 3.689 -2.100 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.924 1.996 0.271 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.973 2.398 -2.155 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.629 1.311 -0.825 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.690 -0.013 -1.464 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.851 1.013 -2.875 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.512 -0.853 -4.207 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.893 -1.497 -4.501 1.00 7.13 H new ATOM 656 N ARG A 42 -6.286 3.353 1.491 1.00 5.73 N ATOM 657 CA ARG A 42 -5.305 4.241 2.203 1.00 6.97 C ATOM 658 C ARG A 42 -4.198 3.337 2.806 1.00 7.15 C ATOM 659 O ARG A 42 -4.479 2.336 3.466 1.00 7.33 O ATOM 660 CB ARG A 42 -5.960 5.169 3.280 1.00 13.23 C ATOM 661 CG ARG A 42 -6.921 6.252 2.695 1.00 21.27 C ATOM 662 CD ARG A 42 -6.932 7.526 3.550 1.00 26.14 C ATOM 663 NE ARG A 42 -7.767 8.549 2.845 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.071 8.651 3.035 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.758 8.173 4.115 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.807 9.462 2.256 1.00 36.39 N ATOM 0 H ARG A 42 -6.742 2.636 2.055 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.877 4.936 1.481 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.514 4.551 3.986 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.170 5.666 3.843 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.614 6.499 1.679 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.931 5.847 2.634 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.339 7.318 4.539 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.917 7.897 3.695 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.313 9.190 2.195 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.261 7.689 4.863 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.768 8.300 4.174 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.360 10.001 1.515 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.813 9.538 2.406 1.00 36.39 H new ATOM 680 N LEU A 43 -2.948 3.671 2.624 1.00 4.65 N ATOM 681 CA LEU A 43 -1.779 2.835 3.049 1.00 3.51 C ATOM 682 C LEU A 43 -1.002 3.513 4.150 1.00 5.56 C ATOM 683 O LEU A 43 -0.761 4.709 4.151 1.00 4.19 O ATOM 684 CB LEU A 43 -0.847 2.420 1.858 1.00 3.74 C ATOM 685 CG LEU A 43 -1.583 1.425 0.935 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.656 1.100 -0.236 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.948 0.132 1.684 1.00 6.41 C ATOM 0 H LEU A 43 -2.673 4.542 2.170 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.191 1.905 3.441 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.551 3.303 1.292 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.067 1.966 2.241 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.512 1.874 0.585 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.150 0.397 -0.907 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.421 2.016 -0.779 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.265 0.655 0.141 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.465 -0.547 1.006 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.039 -0.344 2.052 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.599 0.370 2.525 1.00 6.41 H new ATOM 699 N ILE A 44 -0.668 2.650 5.171 1.00 4.58 N ATOM 700 CA ILE A 44 -0.141 3.056 6.417 1.00 5.55 C ATOM 701 C ILE A 44 1.175 2.284 6.707 1.00 5.46 C ATOM 702 O ILE A 44 1.240 1.079 6.556 1.00 6.04 O ATOM 703 CB ILE A 44 -1.094 3.054 7.563 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.018 4.314 7.520 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.409 3.117 8.952 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.278 4.242 6.670 1.00 13.90 C ATOM 0 H ILE A 44 -0.781 1.639 5.094 1.00 4.58 H new ATOM 0 HA ILE A 44 0.082 4.118 6.318 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.637 2.115 7.453 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.317 4.545 8.542 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -1.422 5.154 7.164 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.169 3.112 9.733 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.244 2.253 9.075 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.181 4.031 9.026 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.817 5.187 6.738 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.006 4.053 5.632 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.915 3.434 7.031 1.00 13.90 H new ATOM 718 N PHE A 45 2.260 3.006 7.034 1.00 6.75 N ATOM 719 CA PHE A 45 3.570 2.416 7.266 1.00 4.70 C ATOM 720 C PHE A 45 4.344 3.358 8.152 1.00 6.34 C ATOM 721 O PHE A 45 4.432 4.576 7.825 1.00 5.45 O ATOM 722 CB PHE A 45 4.319 2.043 5.950 1.00 5.51 C ATOM 723 CG PHE A 45 5.673 1.452 6.229 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.907 0.145 6.531 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.745 2.339 6.066 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.231 -0.332 6.789 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.052 1.904 6.306 1.00 6.64 C ATOM 728 CZ PHE A 45 8.278 0.581 6.650 1.00 6.84 C ATOM 0 H PHE A 45 2.243 4.020 7.143 1.00 6.75 H new ATOM 0 HA PHE A 45 3.456 1.456 7.770 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.722 1.331 5.381 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.431 2.933 5.330 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.077 -0.545 6.577 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.562 3.357 5.755 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.413 -1.356 7.079 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.879 2.594 6.224 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.292 0.247 6.815 1.00 6.84 H new ATOM 738 N ALA A 46 4.854 2.871 9.333 1.00 6.53 N ATOM 739 CA ALA A 46 5.446 3.516 10.456 1.00 7.15 C ATOM 740 C ALA A 46 4.679 4.718 10.898 1.00 9.00 C ATOM 741 O ALA A 46 5.144 5.793 11.271 1.00 11.15 O ATOM 742 CB ALA A 46 6.880 3.851 10.058 1.00 8.99 C ATOM 0 H ALA A 46 4.833 1.864 9.494 1.00 6.53 H new ATOM 0 HA ALA A 46 5.434 2.857 11.324 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.381 4.349 10.888 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.413 2.933 9.811 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.872 4.510 9.190 1.00 8.99 H new ATOM 748 N GLY A 47 3.372 4.531 10.887 1.00 9.35 N ATOM 749 CA GLY A 47 2.318 5.447 11.399 1.00 11.68 C ATOM 750 C GLY A 47 2.028 6.542 10.356 1.00 11.14 C ATOM 751 O GLY A 47 1.188 7.393 10.590 1.00 13.93 O ATOM 0 H GLY A 47 2.969 3.679 10.496 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.408 4.886 11.613 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.641 5.901 12.336 1.00 11.68 H new ATOM 755 N LYS A 48 2.746 6.593 9.211 1.00 10.47 N ATOM 756 CA LYS A 48 2.500 7.542 8.188 1.00 8.82 C ATOM 757 C LYS A 48 1.477 7.143 7.112 1.00 7.68 C ATOM 758 O LYS A 48 1.437 5.989 6.685 1.00 6.47 O ATOM 759 CB LYS A 48 3.782 7.882 7.358 1.00 9.74 C ATOM 760 CG LYS A 48 5.054 8.171 8.245 1.00 14.14 C ATOM 761 CD LYS A 48 6.365 8.342 7.428 1.00 16.32 C ATOM 762 CE LYS A 48 7.640 8.831 8.188 1.00 20.04 C ATOM 763 NZ LYS A 48 8.775 8.702 7.229 1.00 23.92 N ATOM 0 H LYS A 48 3.513 5.954 9.003 1.00 10.47 H new ATOM 0 HA LYS A 48 2.118 8.373 8.781 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.000 7.052 6.686 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.580 8.753 6.734 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.880 9.075 8.828 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.183 7.354 8.955 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.598 7.383 6.965 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.166 9.046 6.620 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.524 9.864 8.517 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.815 8.230 9.080 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.654 9.016 7.687 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.872 7.708 6.938 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.591 9.291 6.392 1.00 23.92 H new ATOM 777 N GLN A 49 0.578 8.019 6.677 1.00 8.89 N ATOM 778 CA GLN A 49 -0.392 7.758 5.661 1.00 7.18 C ATOM 779 C GLN A 49 0.123 7.962 4.296 1.00 8.23 C ATOM 780 O GLN A 49 0.321 9.055 3.838 1.00 9.70 O ATOM 781 CB GLN A 49 -1.635 8.549 5.958 1.00 11.67 C ATOM 782 CG GLN A 49 -2.905 8.193 5.253 1.00 15.82 C ATOM 783 CD GLN A 49 -4.110 8.946 5.781 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.980 8.465 6.507 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.003 10.265 5.608 1.00 20.67 N ATOM 0 H GLN A 49 0.516 8.967 7.049 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.644 6.698 5.683 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.822 8.478 7.029 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.420 9.595 5.740 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.793 8.400 4.189 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.081 7.122 5.353 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.275 10.642 5.002 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.650 10.896 6.082 1.00 20.67 H new ATOM 794 N LEU A 50 0.557 6.958 3.499 1.00 6.51 N ATOM 795 CA LEU A 50 1.400 7.123 2.346 1.00 7.41 C ATOM 796 C LEU A 50 0.805 7.881 1.191 1.00 8.27 C ATOM 797 O LEU A 50 -0.177 7.447 0.572 1.00 8.34 O ATOM 798 CB LEU A 50 1.918 5.764 1.913 1.00 7.13 C ATOM 799 CG LEU A 50 2.403 4.865 3.191 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.945 3.475 2.715 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.451 5.564 4.082 1.00 9.11 C ATOM 0 H LEU A 50 0.307 5.984 3.668 1.00 6.51 H new ATOM 0 HA LEU A 50 2.217 7.769 2.667 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.136 5.233 1.370 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.752 5.895 1.223 1.00 7.13 H new ATOM 0 HG LEU A 50 1.516 4.725 3.809 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.262 2.893 3.580 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.157 2.939 2.186 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.793 3.625 2.047 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.723 4.907 4.908 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.338 5.791 3.491 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.033 6.489 4.478 1.00 9.11 H new ATOM 813 N GLU A 51 1.443 9.050 0.852 1.00 9.43 N ATOM 814 CA GLU A 51 1.007 9.834 -0.360 1.00 11.90 C ATOM 815 C GLU A 51 1.287 9.119 -1.718 1.00 11.49 C ATOM 816 O GLU A 51 2.324 8.429 -1.855 1.00 9.88 O ATOM 817 CB GLU A 51 1.392 11.345 -0.175 1.00 16.56 C ATOM 818 CG GLU A 51 0.964 12.042 1.103 1.00 26.06 C ATOM 819 CD GLU A 51 1.282 13.548 1.126 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.631 14.337 0.438 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.338 13.855 1.738 1.00 32.13 O ATOM 0 H GLU A 51 2.222 9.456 1.370 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.080 9.858 -0.438 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.477 11.424 -0.250 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.973 11.901 -1.014 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.109 11.905 1.239 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.456 11.563 1.949 1.00 26.06 H new ATOM 828 N ASP A 52 0.413 9.259 -2.698 1.00 12.71 N ATOM 829 CA ASP A 52 0.467 8.442 -3.916 1.00 16.56 C ATOM 830 C ASP A 52 1.651 8.671 -4.830 1.00 15.83 C ATOM 831 O ASP A 52 2.182 7.738 -5.407 1.00 17.21 O ATOM 832 CB ASP A 52 -0.787 8.692 -4.764 1.00 21.05 C ATOM 833 CG ASP A 52 -2.069 8.312 -4.087 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.263 7.113 -3.765 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.855 9.260 -3.782 1.00 28.37 O ATOM 0 H ASP A 52 -0.352 9.934 -2.682 1.00 12.71 H new ATOM 0 HA ASP A 52 0.551 7.424 -3.534 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.828 9.748 -5.030 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.700 8.132 -5.695 1.00 21.05 H new ATOM 840 N GLY A 53 2.010 9.924 -5.066 1.00 15.00 N ATOM 841 CA GLY A 53 3.062 10.275 -6.017 1.00 11.77 C ATOM 842 C GLY A 53 4.462 10.072 -5.538 1.00 11.10 C ATOM 843 O GLY A 53 5.415 10.353 -6.309 1.00 11.25 O ATOM 0 H GLY A 53 1.583 10.728 -4.606 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.919 9.686 -6.923 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.941 11.322 -6.295 1.00 11.77 H new ATOM 847 N ARG A 54 4.671 9.581 -4.226 1.00 8.53 N ATOM 848 CA ARG A 54 5.918 9.162 -3.591 1.00 9.05 C ATOM 849 C ARG A 54 6.158 7.700 -4.041 1.00 8.96 C ATOM 850 O ARG A 54 5.294 7.119 -4.714 1.00 11.60 O ATOM 851 CB ARG A 54 5.739 9.206 -2.066 1.00 7.97 C ATOM 852 CG ARG A 54 4.914 10.351 -1.514 1.00 9.62 C ATOM 853 CD ARG A 54 5.753 11.557 -1.044 1.00 12.20 C ATOM 854 NE ARG A 54 4.888 12.611 -0.441 1.00 18.23 N ATOM 855 CZ ARG A 54 4.374 13.622 -1.135 1.00 22.08 C ATOM 856 NH1 ARG A 54 4.703 13.838 -2.400 1.00 25.50 N ATOM 857 NH2 ARG A 54 3.663 14.541 -0.513 1.00 23.38 N ATOM 0 H ARG A 54 3.884 9.482 -3.584 1.00 8.53 H new ATOM 0 HA ARG A 54 6.753 9.806 -3.865 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.278 8.270 -1.750 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.727 9.246 -1.608 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.215 10.684 -2.281 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.319 9.986 -0.677 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.492 11.227 -0.314 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.303 11.973 -1.888 1.00 12.20 H new ATOM 0 HE ARG A 54 4.680 12.554 0.556 1.00 18.23 H new ATOM 0 HH11 ARG A 54 5.367 13.220 -2.867 1.00 25.50 H new ATOM 0 HH12 ARG A 54 4.292 14.622 -2.907 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.511 14.473 0.493 1.00 23.38 H new ATOM 0 HH22 ARG A 54 3.265 15.320 -1.038 1.00 23.38 H new ATOM 871 N THR A 55 7.356 7.185 -3.628 1.00 9.05 N ATOM 872 CA THR A 55 7.824 5.870 -3.896 1.00 9.03 C ATOM 873 C THR A 55 8.127 5.157 -2.607 1.00 8.15 C ATOM 874 O THR A 55 8.380 5.709 -1.522 1.00 5.91 O ATOM 875 CB THR A 55 9.113 5.835 -4.727 1.00 11.15 C ATOM 876 OG1 THR A 55 10.119 6.556 -4.056 1.00 11.95 O ATOM 877 CG2 THR A 55 8.922 6.519 -6.049 1.00 11.71 C ATOM 0 H THR A 55 8.019 7.732 -3.079 1.00 9.05 H new ATOM 0 HA THR A 55 7.025 5.390 -4.461 1.00 9.03 H new ATOM 0 HB THR A 55 9.380 4.788 -4.872 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.900 5.979 -3.920 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.851 6.479 -6.617 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.133 6.016 -6.608 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.642 7.559 -5.883 1.00 11.71 H new ATOM 885 N LEU A 56 8.091 3.811 -2.712 1.00 6.91 N ATOM 886 CA LEU A 56 8.408 2.812 -1.617 1.00 8.29 C ATOM 887 C LEU A 56 9.747 3.110 -1.010 1.00 8.05 C ATOM 888 O LEU A 56 9.987 3.136 0.162 1.00 10.17 O ATOM 889 CB LEU A 56 8.454 1.378 -2.210 1.00 6.60 C ATOM 890 CG LEU A 56 7.071 0.747 -2.527 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.263 -0.667 -2.998 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.122 0.753 -1.308 1.00 8.64 C ATOM 0 H LEU A 56 7.833 3.353 -3.586 1.00 6.91 H new ATOM 0 HA LEU A 56 7.632 2.884 -0.855 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.044 1.400 -3.127 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.979 0.729 -1.509 1.00 6.60 H new ATOM 0 HG LEU A 56 6.609 1.354 -3.305 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.293 -1.111 -3.221 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.879 -0.670 -3.897 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.757 -1.246 -2.218 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.170 0.301 -1.586 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.571 0.183 -0.495 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.954 1.780 -0.982 1.00 8.64 H new ATOM 904 N SER A 57 10.764 3.461 -1.853 1.00 8.92 N ATOM 905 CA SER A 57 12.056 3.867 -1.398 1.00 9.00 C ATOM 906 C SER A 57 12.131 5.150 -0.630 1.00 9.44 C ATOM 907 O SER A 57 12.874 5.377 0.310 1.00 10.91 O ATOM 908 CB SER A 57 13.167 3.821 -2.441 1.00 10.32 C ATOM 909 OG SER A 57 12.823 4.657 -3.559 1.00 13.59 O ATOM 0 H SER A 57 10.671 3.458 -2.869 1.00 8.92 H new ATOM 0 HA SER A 57 12.240 3.069 -0.678 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.106 4.156 -2.000 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.321 2.795 -2.776 1.00 10.32 H new ATOM 0 HG SER A 57 12.193 4.182 -4.141 1.00 13.59 H new ATOM 915 N ASP A 58 11.322 6.154 -1.027 1.00 9.11 N ATOM 916 CA ASP A 58 11.213 7.479 -0.399 1.00 7.91 C ATOM 917 C ASP A 58 10.674 7.393 0.998 1.00 9.12 C ATOM 918 O ASP A 58 11.087 8.207 1.806 1.00 8.61 O ATOM 919 CB ASP A 58 10.271 8.352 -1.302 1.00 8.41 C ATOM 920 CG ASP A 58 10.274 9.802 -0.968 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.417 10.404 -0.885 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.152 10.401 -0.832 1.00 11.70 O ATOM 0 H ASP A 58 10.701 6.055 -1.830 1.00 9.11 H new ATOM 0 HA ASP A 58 12.203 7.929 -0.320 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.570 8.230 -2.343 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.252 7.974 -1.217 1.00 8.41 H new ATOM 927 N TYR A 59 9.825 6.419 1.237 1.00 7.97 N ATOM 928 CA TYR A 59 9.065 6.103 2.443 1.00 8.45 C ATOM 929 C TYR A 59 9.801 5.166 3.303 1.00 10.98 C ATOM 930 O TYR A 59 9.213 4.833 4.366 1.00 12.95 O ATOM 931 CB TYR A 59 7.677 5.542 2.172 1.00 7.94 C ATOM 932 CG TYR A 59 6.669 6.674 2.263 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.570 7.568 3.345 1.00 4.59 C ATOM 934 CD2 TYR A 59 5.809 6.926 1.170 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.761 8.680 3.249 1.00 5.39 C ATOM 936 CE2 TYR A 59 4.885 7.949 1.102 1.00 6.52 C ATOM 937 CZ TYR A 59 4.876 8.827 2.133 1.00 6.76 C ATOM 938 OH TYR A 59 3.912 9.785 2.094 1.00 7.63 O ATOM 0 H TYR A 59 9.620 5.741 0.503 1.00 7.97 H new ATOM 0 HA TYR A 59 8.933 7.059 2.950 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.641 5.082 1.184 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.436 4.763 2.895 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.128 7.383 4.251 1.00 4.59 H new ATOM 0 HD2 TYR A 59 5.881 6.265 0.319 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.795 9.440 4.015 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.204 8.044 0.269 1.00 6.52 H new ATOM 0 HH TYR A 59 4.205 10.565 2.610 1.00 7.63 H new ATOM 948 N ASN A 60 10.996 4.654 2.958 1.00 12.38 N ATOM 949 CA ASN A 60 11.752 3.736 3.837 1.00 13.94 C ATOM 950 C ASN A 60 11.053 2.409 4.045 1.00 14.16 C ATOM 951 O ASN A 60 11.149 1.793 5.085 1.00 14.26 O ATOM 952 CB ASN A 60 12.299 4.403 5.134 1.00 19.23 C ATOM 953 CG ASN A 60 13.103 5.630 4.677 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.990 5.567 3.862 1.00 25.45 O ATOM 955 ND2 ASN A 60 12.785 6.845 5.238 1.00 24.09 N ATOM 0 H ASN A 60 11.462 4.860 2.074 1.00 12.38 H new ATOM 0 HA ASN A 60 12.660 3.484 3.289 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.483 4.696 5.795 1.00 19.23 H new ATOM 0 HB3 ASN A 60 12.929 3.710 5.692 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.298 7.683 4.964 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.036 6.908 5.928 1.00 24.09 H new ATOM 962 N ILE A 61 10.427 1.892 2.925 1.00 11.08 N ATOM 963 CA ILE A 61 9.837 0.529 2.908 1.00 11.78 C ATOM 964 C ILE A 61 10.859 -0.325 2.326 1.00 13.74 C ATOM 965 O ILE A 61 11.439 -0.002 1.322 1.00 14.60 O ATOM 966 CB ILE A 61 8.521 0.564 2.126 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.422 1.441 2.855 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.908 -0.888 1.840 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.442 1.991 1.864 1.00 11.42 C ATOM 0 H ILE A 61 10.328 2.401 2.047 1.00 11.08 H new ATOM 0 HA ILE A 61 9.573 0.143 3.893 1.00 11.78 H new ATOM 0 HB ILE A 61 8.783 1.017 1.170 1.00 11.80 H new ATOM 0 HG12 ILE A 61 6.898 0.836 3.595 1.00 11.56 H new ATOM 0 HG13 ILE A 61 7.900 2.259 3.394 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.977 -0.786 1.283 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.618 -1.474 1.257 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.711 -1.393 2.786 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.695 2.590 2.385 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.967 2.614 1.140 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.949 1.169 1.345 1.00 11.42 H new ATOM 981 N GLN A 62 11.150 -1.499 2.965 1.00 13.97 N ATOM 982 CA GLN A 62 12.278 -2.399 2.612 1.00 15.52 C ATOM 983 C GLN A 62 11.707 -3.761 2.394 1.00 13.94 C ATOM 984 O GLN A 62 10.509 -4.031 2.620 1.00 12.15 O ATOM 985 CB GLN A 62 13.342 -2.510 3.749 1.00 19.53 C ATOM 986 CG GLN A 62 14.073 -1.126 3.970 1.00 26.38 C ATOM 987 CD GLN A 62 15.091 -1.381 5.085 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.828 -1.222 6.294 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.305 -1.797 4.670 1.00 32.71 N ATOM 0 H GLN A 62 10.596 -1.845 3.749 1.00 13.97 H new ATOM 0 HA GLN A 62 12.773 -1.993 1.730 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.860 -2.824 4.675 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.074 -3.277 3.495 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.565 -0.791 3.057 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.365 -0.348 4.254 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.490 -1.918 3.674 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.038 -1.991 5.352 1.00 32.71 H new ATOM 998 N LYS A 63 12.613 -4.741 2.005 1.00 11.73 N ATOM 999 CA LYS A 63 12.252 -6.141 1.827 1.00 11.97 C ATOM 1000 C LYS A 63 11.717 -6.830 3.079 1.00 10.41 C ATOM 1001 O LYS A 63 12.361 -6.856 4.129 1.00 9.59 O ATOM 1002 CB LYS A 63 13.405 -6.896 1.174 1.00 13.73 C ATOM 1003 CG LYS A 63 14.761 -6.997 1.932 1.00 16.98 C ATOM 1004 CD LYS A 63 15.765 -7.853 1.097 1.00 20.19 C ATOM 1005 CE LYS A 63 16.737 -8.607 2.025 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.473 -9.595 1.314 1.00 25.97 N ATOM 0 H LYS A 63 13.596 -4.546 1.817 1.00 11.73 H new ATOM 0 HA LYS A 63 11.396 -6.160 1.153 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.063 -7.911 0.973 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.601 -6.429 0.209 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.170 -6.001 2.101 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.609 -7.450 2.912 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.218 -8.565 0.479 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.326 -7.208 0.420 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.426 -7.899 2.485 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.178 -9.079 2.833 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.118 -10.084 1.967 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.815 -10.284 0.896 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.025 -9.140 0.559 1.00 25.97 H new ATOM 1020 N GLU A 64 10.507 -7.384 3.002 1.00 10.04 N ATOM 1021 CA GLU A 64 9.827 -7.975 4.120 1.00 10.94 C ATOM 1022 C GLU A 64 9.208 -6.921 5.053 1.00 9.74 C ATOM 1023 O GLU A 64 8.794 -7.225 6.158 1.00 9.42 O ATOM 1024 CB GLU A 64 10.513 -9.117 4.716 1.00 18.31 C ATOM 1025 CG GLU A 64 10.738 -10.380 3.815 1.00 24.16 C ATOM 1026 CD GLU A 64 11.608 -11.440 4.471 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.147 -12.322 5.205 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.834 -11.410 4.148 1.00 32.61 O ATOM 0 H GLU A 64 9.973 -7.428 2.134 1.00 10.04 H new ATOM 0 HA GLU A 64 8.945 -8.487 3.735 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.487 -8.777 5.068 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.947 -9.428 5.595 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.771 -10.817 3.566 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.199 -10.071 2.877 1.00 24.16 H new ATOM 1035 N SER A 65 9.063 -5.670 4.611 1.00 6.85 N ATOM 1036 CA SER A 65 8.336 -4.688 5.345 1.00 6.90 C ATOM 1037 C SER A 65 6.888 -5.118 5.276 1.00 4.72 C ATOM 1038 O SER A 65 6.431 -5.639 4.299 1.00 3.91 O ATOM 1039 CB SER A 65 8.382 -3.273 4.700 1.00 7.28 C ATOM 1040 OG SER A 65 9.622 -2.595 5.073 1.00 10.56 O ATOM 0 H SER A 65 9.454 -5.331 3.732 1.00 6.85 H new ATOM 0 HA SER A 65 8.765 -4.623 6.345 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.315 -3.356 3.615 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.524 -2.686 5.028 1.00 7.28 H new ATOM 0 HG SER A 65 9.413 -1.810 5.622 1.00 10.56 H new ATOM 1046 N THR A 66 6.124 -4.789 6.316 1.00 4.48 N ATOM 1047 CA THR A 66 4.706 -4.954 6.336 1.00 3.80 C ATOM 1048 C THR A 66 4.147 -3.530 6.171 1.00 4.60 C ATOM 1049 O THR A 66 4.454 -2.642 6.979 1.00 5.33 O ATOM 1050 CB THR A 66 4.184 -5.524 7.649 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.647 -6.892 7.669 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.671 -5.647 7.664 1.00 3.40 C ATOM 0 H THR A 66 6.500 -4.393 7.178 1.00 4.48 H new ATOM 0 HA THR A 66 4.404 -5.655 5.558 1.00 3.80 H new ATOM 0 HB THR A 66 4.510 -4.884 8.469 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.347 -7.327 8.495 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.349 -6.058 8.621 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.225 -4.663 7.523 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.352 -6.309 6.859 1.00 3.40 H new ATOM 1060 N LEU A 67 3.157 -3.381 5.230 1.00 4.17 N ATOM 1061 CA LEU A 67 2.332 -2.209 5.123 1.00 3.85 C ATOM 1062 C LEU A 67 0.927 -2.465 5.639 1.00 3.80 C ATOM 1063 O LEU A 67 0.518 -3.595 5.654 1.00 5.54 O ATOM 1064 CB LEU A 67 2.018 -1.852 3.636 1.00 7.18 C ATOM 1065 CG LEU A 67 3.197 -1.485 2.676 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.580 -0.933 1.388 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.155 -0.418 3.270 1.00 11.66 C ATOM 0 H LEU A 67 2.938 -4.097 4.537 1.00 4.17 H new ATOM 0 HA LEU A 67 2.890 -1.446 5.666 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.490 -2.700 3.199 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.324 -1.012 3.639 1.00 7.18 H new ATOM 0 HG LEU A 67 3.792 -2.382 2.505 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.373 -0.665 0.690 1.00 8.12 H new ATOM 0 HD12 LEU A 67 1.941 -1.692 0.936 1.00 8.12 H new ATOM 0 HD13 LEU A 67 1.986 -0.049 1.619 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.951 -0.207 2.556 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.599 0.497 3.475 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.589 -0.794 4.197 1.00 11.66 H new ATOM 1079 N HIS A 68 0.156 -1.523 6.059 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.135 -1.754 6.621 1.00 4.17 C ATOM 1081 C HIS A 68 -2.141 -1.099 5.694 1.00 5.32 C ATOM 1082 O HIS A 68 -1.960 0.067 5.262 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.270 -1.112 8.009 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.187 -1.556 8.966 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.124 -1.092 8.992 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.181 -2.686 9.725 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.846 -1.892 9.827 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.029 -2.859 10.316 1.00 16.30 N ATOM 0 H HIS A 68 0.413 -0.537 6.021 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.298 -2.826 6.728 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.237 -0.027 7.908 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.244 -1.363 8.428 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.484 -0.290 8.475 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.023 -3.353 9.841 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.894 -1.776 10.061 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.281 -1.784 5.465 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.326 -1.265 4.620 1.00 3.97 C ATOM 1098 C LEU A 69 -5.478 -0.702 5.508 1.00 5.07 C ATOM 1099 O LEU A 69 -6.035 -1.443 6.328 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.795 -2.370 3.660 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.844 -2.067 2.669 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.277 -1.227 1.515 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.381 -3.362 2.060 1.00 9.96 C ATOM 0 H LEU A 69 -3.482 -2.700 5.865 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.960 -0.440 4.009 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.920 -2.722 3.114 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.149 -3.203 4.267 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.633 -1.520 3.186 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.068 -1.015 0.796 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.883 -0.289 1.907 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.477 -1.779 1.022 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.155 -3.127 1.330 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.569 -3.897 1.568 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.803 -3.987 2.847 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.913 0.538 5.226 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.071 1.032 5.822 1.00 6.26 C ATOM 1117 C VAL A 70 -8.017 1.522 4.720 1.00 9.22 C ATOM 1118 O VAL A 70 -7.578 2.292 3.879 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.870 2.261 6.638 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.153 2.999 7.054 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.111 1.879 7.917 1.00 8.54 C ATOM 0 H VAL A 70 -5.450 1.182 4.584 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.433 0.212 6.443 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.320 2.949 5.995 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.892 3.878 7.644 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.700 3.309 6.163 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.778 2.334 7.650 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.955 2.769 8.527 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.692 1.150 8.481 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.146 1.447 7.652 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.276 1.088 4.630 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.072 1.539 3.469 1.00 16.06 C ATOM 1133 C LEU A 71 -10.729 2.908 3.637 1.00 18.09 C ATOM 1134 O LEU A 71 -11.284 3.253 4.686 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.075 0.424 2.958 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.354 -0.926 2.627 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.283 -1.905 2.020 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.260 -0.858 1.528 1.00 19.57 C ATOM 0 H LEU A 71 -9.747 0.470 5.290 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.344 1.696 2.673 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.836 0.249 3.718 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.591 0.784 2.068 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.942 -1.189 3.601 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.747 -2.829 1.804 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.098 -2.112 2.714 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.689 -1.496 1.095 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.829 -1.848 1.382 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.704 -0.514 0.594 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.478 -0.164 1.836 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.787 3.741 2.591 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.591 4.943 2.471 1.00 25.83 C ATOM 1152 C ARG A 72 -13.060 4.662 2.704 1.00 27.74 C ATOM 1153 O ARG A 72 -13.561 3.566 2.558 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.197 5.560 1.135 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.946 6.850 0.878 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.553 7.359 -0.535 1.00 34.05 C ATOM 1157 NE ARG A 72 -12.233 8.602 -0.928 1.00 35.08 N ATOM 1158 CZ ARG A 72 -12.173 9.076 -2.182 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -11.484 8.425 -3.143 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -12.921 10.091 -2.535 1.00 35.02 N ATOM 0 H ARG A 72 -10.231 3.573 1.753 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.399 5.682 3.249 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.124 5.752 1.124 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.402 4.853 0.332 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -13.022 6.685 0.938 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.695 7.594 1.634 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.475 7.520 -0.566 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.781 6.584 -1.267 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.765 9.119 -0.228 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.997 7.556 -2.922 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -11.450 8.802 -4.090 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -13.549 10.522 -1.857 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -12.875 10.451 -3.488 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.755 5.704 3.192 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.187 5.606 3.497 1.00 30.76 C ATOM 1176 C LEU A 73 -15.852 6.899 2.899 1.00 32.18 C ATOM 1177 O LEU A 73 -15.204 7.879 2.581 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.525 5.593 5.005 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.147 4.243 5.717 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -15.262 4.273 7.237 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.851 3.012 5.192 1.00 29.11 C ATOM 0 H LEU A 73 -13.347 6.619 3.382 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.545 4.664 3.082 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.000 6.413 5.495 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.592 5.776 5.132 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.093 4.156 5.451 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -14.982 3.301 7.642 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -14.597 5.038 7.637 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -16.290 4.502 7.520 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.519 2.137 5.751 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.928 3.131 5.310 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.614 2.880 4.136 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.157 6.928 2.678 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.901 8.057 2.111 1.00 35.33 C ATOM 1195 C ARG A 74 -17.730 9.330 3.015 1.00 36.22 C ATOM 1196 O ARG A 74 -17.578 10.457 2.499 1.00 36.70 O ATOM 1197 CB ARG A 74 -19.368 7.628 2.059 1.00 36.91 C ATOM 1198 CG ARG A 74 -19.533 6.594 0.960 1.00 38.62 C ATOM 1199 CD ARG A 74 -20.947 6.203 0.737 1.00 39.75 C ATOM 1200 NE ARG A 74 -20.957 5.045 -0.157 1.00 41.13 N ATOM 1201 CZ ARG A 74 -21.056 3.781 0.295 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -21.132 3.414 1.554 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -21.097 2.795 -0.586 1.00 41.93 N ATOM 0 H ARG A 74 -17.759 6.134 2.896 1.00 33.82 H new ATOM 0 HA ARG A 74 -17.534 8.314 1.117 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.674 7.212 3.019 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -20.007 8.490 1.866 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -19.121 6.990 0.032 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -18.953 5.707 1.214 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -21.429 5.959 1.683 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -21.507 7.029 0.298 1.00 39.75 H new ATOM 0 HE ARG A 74 -20.886 5.202 -1.162 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -21.118 4.118 2.292 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -21.205 2.425 1.793 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -21.054 3.001 -1.584 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -21.172 1.829 -0.267 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.773 9.197 4.322 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.564 10.165 5.374 1.00 36.07 C ATOM 1219 C GLY A 75 -16.104 10.446 5.640 1.00 36.16 C ATOM 1220 O GLY A 75 -15.732 11.197 6.567 1.00 36.26 O ATOM 0 H GLY A 75 -17.984 8.283 4.724 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.064 11.096 5.107 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.031 9.803 6.290 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.145 9.842 4.895 1.00 36.05 N ATOM 1225 CA GLY A 76 -13.727 9.956 5.271 1.00 36.19 C ATOM 1226 C GLY A 76 -12.813 9.356 4.169 1.00 36.20 C ATOM 1227 O GLY A 76 -12.672 8.133 4.132 1.00 0.00 O ATOM 1228 OXT GLY A 76 -12.225 10.068 3.311 1.00 0.00 O ATOM 0 H GLY A 76 -15.326 9.289 4.057 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.472 11.004 5.430 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -13.554 9.439 6.215 1.00 36.19 H new TER 1232 GLY A 76