USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 THR OG1 : rot -38:sc= 1.17 USER MOD Set 1.2: A 25 ASN : amide:sc= 2 K(o=3.2,f=-7.2!) USER MOD Set 2.1: A 7 THR OG1 : rot 170:sc= -0.133 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -133:sc= 1.8 (180deg=-0.0806) USER MOD Set 3.2: A 12 THR OG1 : rot 180:sc= 0.552 USER MOD Single : A 1 MET CE :methyl -174:sc= 0 (180deg=-0.0601) USER MOD Single : A 1 MET N :NH3+ -163:sc= 1.31 (180deg=1.12) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 11 LYS NZ :NH3+ -159:sc= 1.26 (180deg=1.01) USER MOD Single : A 14 THR OG1 : rot -88:sc= 0.205 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 177:sc= 1.29 (180deg=1.22) USER MOD Single : A 29 LYS NZ :NH3+ -168:sc= -0.0213 (180deg=-0.191) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc=-0.00382 K(o=-0.0038,f=-1.5) USER MOD Single : A 41 GLN : amide:sc= 1.08 K(o=1.1,f=-4.6!) USER MOD Single : A 48 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0995) USER MOD Single : A 49 GLN : amide:sc= -0.487 X(o=-0.49,f=-0.73) USER MOD Single : A 55 THR OG1 : rot -71:sc= 1.43 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 141:sc= 0.455 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 82:sc= 1.61 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0339 X(o=-0.034,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.896 -7.054 -4.710 1.00 9.67 N ATOM 2 CA MET A 1 11.784 -7.374 -3.250 1.00 10.38 C ATOM 3 C MET A 1 10.401 -7.822 -2.844 1.00 9.62 C ATOM 4 O MET A 1 9.410 -7.410 -3.431 1.00 9.62 O ATOM 5 CB MET A 1 12.324 -6.219 -2.346 1.00 13.77 C ATOM 6 CG MET A 1 11.554 -4.897 -2.134 1.00 16.29 C ATOM 7 SD MET A 1 12.500 -3.556 -1.436 1.00 17.17 S ATOM 8 CE MET A 1 10.989 -2.594 -1.203 1.00 16.11 C ATOM 0 H1 MET A 1 12.899 -7.035 -4.985 1.00 9.67 H new ATOM 0 H2 MET A 1 11.399 -7.780 -5.264 1.00 9.67 H new ATOM 0 H3 MET A 1 11.469 -6.124 -4.895 1.00 9.67 H new ATOM 0 HA MET A 1 12.434 -8.233 -3.084 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.485 -6.647 -1.357 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.304 -5.949 -2.739 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.153 -4.573 -3.094 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.702 -5.094 -1.483 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.245 -1.593 -0.855 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.453 -2.523 -2.150 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.356 -3.084 -0.464 1.00 16.11 H new ATOM 20 N GLN A 2 10.300 -8.611 -1.764 1.00 9.27 N ATOM 21 CA GLN A 2 9.036 -8.961 -1.137 1.00 9.07 C ATOM 22 C GLN A 2 8.533 -8.011 -0.091 1.00 8.72 C ATOM 23 O GLN A 2 9.222 -7.729 0.895 1.00 8.22 O ATOM 24 CB GLN A 2 9.179 -10.363 -0.546 1.00 14.46 C ATOM 25 CG GLN A 2 9.558 -11.506 -1.593 1.00 17.01 C ATOM 26 CD GLN A 2 8.547 -11.687 -2.757 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.387 -12.076 -2.547 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.975 -11.405 -3.977 1.00 19.49 N ATOM 0 H GLN A 2 11.110 -9.025 -1.302 1.00 9.27 H new ATOM 0 HA GLN A 2 8.281 -8.909 -1.922 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.943 -10.336 0.231 1.00 14.46 H new ATOM 0 HB3 GLN A 2 8.241 -10.633 -0.061 1.00 14.46 H new ATOM 0 HG2 GLN A 2 10.538 -11.282 -2.014 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.649 -12.452 -1.059 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.934 -11.087 -4.120 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.346 -11.505 -4.774 1.00 19.49 H new ATOM 37 N ILE A 3 7.340 -7.411 -0.189 1.00 5.87 N ATOM 38 CA ILE A 3 6.698 -6.647 0.904 1.00 5.07 C ATOM 39 C ILE A 3 5.452 -7.386 1.260 1.00 4.01 C ATOM 40 O ILE A 3 4.838 -8.018 0.440 1.00 4.61 O ATOM 41 CB ILE A 3 6.336 -5.147 0.650 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.327 -4.994 -0.548 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.589 -4.341 0.384 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.784 -3.521 -0.710 1.00 10.83 C ATOM 0 H ILE A 3 6.780 -7.439 -1.041 1.00 5.87 H new ATOM 0 HA ILE A 3 7.450 -6.585 1.691 1.00 5.07 H new ATOM 0 HB ILE A 3 5.851 -4.765 1.548 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.819 -5.298 -1.472 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.486 -5.671 -0.397 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.321 -3.299 0.209 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.253 -4.405 1.246 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.097 -4.738 -0.495 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.093 -3.478 -1.552 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.265 -3.222 0.201 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.618 -2.843 -0.891 1.00 10.83 H new ATOM 56 N PHE A 4 4.961 -7.222 2.542 1.00 4.55 N ATOM 57 CA PHE A 4 3.762 -7.775 3.040 1.00 4.68 C ATOM 58 C PHE A 4 2.819 -6.641 3.316 1.00 5.30 C ATOM 59 O PHE A 4 3.206 -5.613 3.887 1.00 5.58 O ATOM 60 CB PHE A 4 4.017 -8.702 4.260 1.00 4.83 C ATOM 61 CG PHE A 4 5.111 -9.696 4.018 1.00 7.97 C ATOM 62 CD1 PHE A 4 5.105 -10.520 2.877 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.110 -9.860 4.990 1.00 8.34 C ATOM 64 CE1 PHE A 4 6.208 -11.462 2.698 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.210 -10.694 4.700 1.00 10.61 C ATOM 66 CZ PHE A 4 7.255 -11.477 3.525 1.00 8.90 C ATOM 0 H PHE A 4 5.455 -6.667 3.241 1.00 4.55 H new ATOM 0 HA PHE A 4 3.302 -8.433 2.303 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.272 -8.092 5.126 1.00 4.83 H new ATOM 0 HB3 PHE A 4 3.097 -9.234 4.504 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.306 -10.458 2.153 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.038 -9.357 5.943 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.175 -12.163 1.877 1.00 9.10 H new ATOM 0 HE2 PHE A 4 8.038 -10.735 5.393 1.00 10.61 H new ATOM 0 HZ PHE A 4 8.123 -12.078 3.300 1.00 8.90 H new ATOM 76 N VAL A 5 1.538 -6.831 2.969 1.00 4.44 N ATOM 77 CA VAL A 5 0.471 -5.882 3.257 1.00 3.87 C ATOM 78 C VAL A 5 -0.580 -6.718 3.866 1.00 4.93 C ATOM 79 O VAL A 5 -0.877 -7.900 3.514 1.00 6.84 O ATOM 80 CB VAL A 5 -0.070 -5.247 1.998 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.035 -4.078 2.357 1.00 5.28 C ATOM 82 CG2 VAL A 5 1.143 -4.655 1.307 1.00 9.13 C ATOM 0 H VAL A 5 1.217 -7.663 2.473 1.00 4.44 H new ATOM 0 HA VAL A 5 0.818 -5.065 3.890 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.611 -5.970 1.387 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.418 -3.628 1.441 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -1.866 -4.461 2.949 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.496 -3.325 2.933 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.834 -4.173 0.380 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.611 -3.919 1.961 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.857 -5.447 1.084 1.00 9.13 H new ATOM 92 N LYS A 6 -1.161 -6.138 4.958 1.00 6.04 N ATOM 93 CA LYS A 6 -2.278 -6.747 5.678 1.00 6.12 C ATOM 94 C LYS A 6 -3.547 -6.015 5.316 1.00 6.57 C ATOM 95 O LYS A 6 -3.598 -4.795 5.089 1.00 5.76 O ATOM 96 CB LYS A 6 -2.137 -6.990 7.183 1.00 7.45 C ATOM 97 CG LYS A 6 -0.915 -7.795 7.506 1.00 11.12 C ATOM 98 CD LYS A 6 -0.897 -8.155 9.019 1.00 14.54 C ATOM 99 CE LYS A 6 -2.018 -9.093 9.586 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.942 -10.393 8.973 1.00 20.55 N ATOM 0 H LYS A 6 -0.858 -5.244 5.346 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.299 -7.780 5.330 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -2.089 -6.033 7.703 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -3.022 -7.509 7.552 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.901 -8.706 6.907 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.019 -7.230 7.248 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.064 -8.621 9.236 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.932 -7.222 9.581 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.911 -9.187 10.667 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.998 -8.653 9.400 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.892 -10.690 8.671 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.313 -10.351 8.146 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -1.566 -11.079 9.659 1.00 20.55 H new ATOM 114 N THR A 7 -4.610 -6.832 5.059 1.00 7.41 N ATOM 115 CA THR A 7 -5.938 -6.402 4.574 1.00 7.48 C ATOM 116 C THR A 7 -6.796 -5.810 5.662 1.00 8.75 C ATOM 117 O THR A 7 -6.436 -5.712 6.832 1.00 8.58 O ATOM 118 CB THR A 7 -6.665 -7.351 3.657 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.072 -8.515 4.396 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.724 -7.904 2.563 1.00 9.17 C ATOM 0 H THR A 7 -4.554 -7.842 5.191 1.00 7.41 H new ATOM 0 HA THR A 7 -5.701 -5.586 3.891 1.00 7.48 H new ATOM 0 HB THR A 7 -7.500 -6.796 3.229 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.679 -9.055 3.848 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.278 -8.586 1.917 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.333 -7.079 1.968 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.897 -8.438 3.031 1.00 9.17 H new ATOM 128 N LEU A 8 -8.005 -5.353 5.334 1.00 9.84 N ATOM 129 CA LEU A 8 -9.013 -4.906 6.279 1.00 14.15 C ATOM 130 C LEU A 8 -9.478 -5.945 7.317 1.00 17.37 C ATOM 131 O LEU A 8 -9.579 -5.712 8.520 1.00 17.01 O ATOM 132 CB LEU A 8 -10.260 -4.402 5.532 1.00 16.63 C ATOM 133 CG LEU A 8 -9.973 -3.505 4.381 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.374 -3.232 3.715 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.338 -2.205 4.925 1.00 18.59 C ATOM 0 H LEU A 8 -8.315 -5.284 4.365 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.509 -4.117 6.837 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.825 -5.262 5.173 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.900 -3.872 6.237 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.280 -3.930 3.655 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.246 -2.575 2.855 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.812 -4.175 3.389 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -12.035 -2.756 4.440 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.119 -1.532 4.096 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.032 -1.721 5.612 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.414 -2.444 5.452 1.00 18.59 H new ATOM 147 N THR A 9 -9.654 -7.152 6.821 1.00 18.33 N ATOM 148 CA THR A 9 -9.955 -8.315 7.654 1.00 19.24 C ATOM 149 C THR A 9 -8.763 -8.991 8.421 1.00 19.48 C ATOM 150 O THR A 9 -8.807 -9.922 9.245 1.00 23.14 O ATOM 151 CB THR A 9 -10.710 -9.370 6.875 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.031 -9.793 5.688 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.085 -8.768 6.354 1.00 19.70 C ATOM 0 H THR A 9 -9.594 -7.363 5.825 1.00 18.33 H new ATOM 0 HA THR A 9 -10.570 -7.877 8.440 1.00 19.24 H new ATOM 0 HB THR A 9 -10.826 -10.207 7.564 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.566 -10.475 5.230 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.627 -9.530 5.793 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.687 -8.447 7.204 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.886 -7.914 5.707 1.00 19.70 H new ATOM 161 N GLY A 10 -7.528 -8.537 8.077 1.00 19.43 N ATOM 162 CA GLY A 10 -6.280 -8.971 8.707 1.00 18.74 C ATOM 163 C GLY A 10 -5.623 -10.124 7.951 1.00 17.62 C ATOM 164 O GLY A 10 -4.664 -10.700 8.480 1.00 19.74 O ATOM 0 H GLY A 10 -7.384 -7.847 7.340 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.588 -8.130 8.756 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.481 -9.279 9.733 1.00 18.74 H new ATOM 168 N LYS A 11 -6.088 -10.484 6.729 1.00 13.56 N ATOM 169 CA LYS A 11 -5.332 -11.355 5.889 1.00 11.91 C ATOM 170 C LYS A 11 -4.045 -10.723 5.415 1.00 10.18 C ATOM 171 O LYS A 11 -3.940 -9.549 5.108 1.00 9.10 O ATOM 172 CB LYS A 11 -6.186 -11.793 4.751 1.00 13.43 C ATOM 173 CG LYS A 11 -5.525 -12.655 3.713 1.00 16.69 C ATOM 174 CD LYS A 11 -6.478 -13.034 2.547 1.00 17.92 C ATOM 175 CE LYS A 11 -6.596 -11.810 1.614 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.661 -12.036 0.568 1.00 21.93 N ATOM 0 H LYS A 11 -6.976 -10.172 6.335 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.034 -12.227 6.470 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.040 -12.338 5.154 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.579 -10.904 4.257 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.658 -12.131 3.311 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.156 -13.566 4.185 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.090 -13.894 2.001 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.458 -13.317 2.932 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.837 -10.922 2.199 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.638 -11.622 1.130 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.496 -11.400 -0.238 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.625 -13.023 0.244 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.597 -11.840 0.977 1.00 21.93 H new ATOM 190 N THR A 12 -3.022 -11.519 5.219 1.00 9.63 N ATOM 191 CA THR A 12 -1.798 -10.945 4.740 1.00 9.85 C ATOM 192 C THR A 12 -1.693 -11.193 3.243 1.00 11.66 C ATOM 193 O THR A 12 -1.968 -12.288 2.806 1.00 12.33 O ATOM 194 CB THR A 12 -0.539 -11.508 5.390 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.761 -11.619 6.755 1.00 10.91 O ATOM 196 CG2 THR A 12 0.743 -10.628 5.150 1.00 9.63 C ATOM 0 H THR A 12 -3.012 -12.527 5.377 1.00 9.63 H new ATOM 0 HA THR A 12 -1.845 -9.886 4.994 1.00 9.85 H new ATOM 0 HB THR A 12 -0.344 -12.476 4.928 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.040 -11.982 7.188 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.599 -11.090 5.641 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.937 -10.551 4.080 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.583 -9.632 5.562 1.00 9.63 H new ATOM 204 N ILE A 13 -1.304 -10.249 2.398 1.00 10.42 N ATOM 205 CA ILE A 13 -1.018 -10.315 0.982 1.00 11.84 C ATOM 206 C ILE A 13 0.476 -9.979 0.659 1.00 10.55 C ATOM 207 O ILE A 13 1.047 -9.089 1.298 1.00 11.92 O ATOM 208 CB ILE A 13 -2.049 -9.557 0.085 1.00 14.86 C ATOM 209 CG1 ILE A 13 -1.807 -8.053 0.113 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.458 -9.937 0.564 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.964 -7.269 -0.535 1.00 16.46 C ATOM 0 H ILE A 13 -1.166 -9.298 2.740 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.154 -11.360 0.703 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.935 -9.851 -0.958 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -1.681 -7.726 1.145 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -0.878 -7.826 -0.410 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.201 -9.422 -0.045 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.596 -11.014 0.470 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.579 -9.645 1.607 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.749 -6.201 -0.493 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.074 -7.576 -1.575 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.889 -7.474 0.004 1.00 16.46 H new ATOM 223 N THR A 14 1.107 -10.751 -0.243 1.00 9.39 N ATOM 224 CA THR A 14 2.504 -10.682 -0.526 1.00 9.63 C ATOM 225 C THR A 14 2.668 -10.100 -1.873 1.00 11.20 C ATOM 226 O THR A 14 2.094 -10.568 -2.821 1.00 11.63 O ATOM 227 CB THR A 14 3.196 -12.040 -0.449 1.00 10.38 C ATOM 228 OG1 THR A 14 3.164 -12.502 0.893 1.00 16.30 O ATOM 229 CG2 THR A 14 4.673 -11.861 -0.882 1.00 11.66 C ATOM 0 H THR A 14 0.620 -11.454 -0.799 1.00 9.39 H new ATOM 0 HA THR A 14 2.978 -10.060 0.233 1.00 9.63 H new ATOM 0 HB THR A 14 2.693 -12.757 -1.098 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.948 -12.165 1.374 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.185 -12.822 -0.834 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.709 -11.481 -1.903 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.165 -11.154 -0.214 1.00 11.66 H new ATOM 237 N LEU A 15 3.428 -9.008 -1.965 1.00 8.29 N ATOM 238 CA LEU A 15 3.586 -8.141 -3.141 1.00 9.03 C ATOM 239 C LEU A 15 5.059 -8.103 -3.606 1.00 8.59 C ATOM 240 O LEU A 15 5.908 -7.672 -2.858 1.00 7.79 O ATOM 241 CB LEU A 15 3.093 -6.710 -2.894 1.00 11.08 C ATOM 242 CG LEU A 15 1.721 -6.504 -2.262 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.342 -4.956 -2.259 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.567 -7.274 -2.935 1.00 15.27 C ATOM 0 H LEU A 15 3.985 -8.683 -1.175 1.00 8.29 H new ATOM 0 HA LEU A 15 2.965 -8.577 -3.923 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.827 -6.213 -2.259 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.096 -6.190 -3.852 1.00 11.08 H new ATOM 0 HG LEU A 15 1.823 -6.904 -1.253 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.360 -4.823 -1.805 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.085 -4.401 -1.686 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.322 -4.584 -3.284 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.366 -7.061 -2.413 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.479 -6.962 -3.976 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.770 -8.344 -2.893 1.00 15.27 H new ATOM 256 N GLU A 16 5.391 -8.350 -4.926 1.00 11.04 N ATOM 257 CA GLU A 16 6.801 -8.284 -5.462 1.00 11.50 C ATOM 258 C GLU A 16 6.938 -6.815 -5.947 1.00 10.13 C ATOM 259 O GLU A 16 6.262 -6.455 -6.906 1.00 9.83 O ATOM 260 CB GLU A 16 6.974 -9.327 -6.610 1.00 17.22 C ATOM 261 CG GLU A 16 8.338 -9.378 -7.266 1.00 23.33 C ATOM 262 CD GLU A 16 8.310 -10.395 -8.384 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.433 -11.574 -8.042 1.00 28.90 O ATOM 264 OE2 GLU A 16 8.178 -10.080 -9.596 1.00 28.86 O ATOM 0 H GLU A 16 4.699 -8.596 -5.634 1.00 11.04 H new ATOM 0 HA GLU A 16 7.574 -8.530 -4.733 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.748 -10.316 -6.211 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.231 -9.116 -7.379 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.604 -8.396 -7.657 1.00 23.33 H new ATOM 0 HG3 GLU A 16 9.098 -9.646 -6.533 1.00 23.33 H new ATOM 271 N VAL A 17 7.767 -5.972 -5.318 1.00 8.99 N ATOM 272 CA VAL A 17 7.953 -4.536 -5.636 1.00 8.85 C ATOM 273 C VAL A 17 9.404 -4.250 -5.657 1.00 8.04 C ATOM 274 O VAL A 17 10.247 -5.062 -5.374 1.00 8.99 O ATOM 275 CB VAL A 17 7.257 -3.593 -4.633 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.761 -3.894 -4.788 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.672 -3.965 -3.225 1.00 10.54 C ATOM 0 H VAL A 17 8.354 -6.276 -4.541 1.00 8.99 H new ATOM 0 HA VAL A 17 7.492 -4.349 -6.606 1.00 8.85 H new ATOM 0 HB VAL A 17 7.505 -2.547 -4.810 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.190 -3.263 -4.107 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.453 -3.691 -5.814 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.575 -4.942 -4.554 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.182 -3.300 -2.514 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.380 -4.995 -3.020 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.753 -3.868 -3.127 1.00 10.54 H new ATOM 287 N GLU A 18 9.754 -2.973 -6.167 1.00 7.29 N ATOM 288 CA GLU A 18 11.128 -2.495 -6.125 1.00 7.08 C ATOM 289 C GLU A 18 11.157 -1.232 -5.197 1.00 6.45 C ATOM 290 O GLU A 18 10.113 -0.677 -4.865 1.00 5.28 O ATOM 291 CB GLU A 18 11.591 -2.060 -7.536 1.00 10.28 C ATOM 292 CG GLU A 18 11.624 -3.134 -8.617 1.00 12.65 C ATOM 293 CD GLU A 18 12.555 -4.328 -8.328 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.745 -4.020 -7.988 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.197 -5.531 -8.458 1.00 14.33 O ATOM 0 H GLU A 18 9.090 -2.321 -6.585 1.00 7.29 H new ATOM 0 HA GLU A 18 11.782 -3.287 -5.761 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.935 -1.258 -7.875 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.592 -1.637 -7.448 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.612 -3.510 -8.764 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.932 -2.673 -9.556 1.00 12.65 H new ATOM 302 N PRO A 19 12.310 -0.680 -4.750 1.00 7.24 N ATOM 303 CA PRO A 19 12.396 0.510 -3.911 1.00 7.07 C ATOM 304 C PRO A 19 11.905 1.748 -4.626 1.00 6.65 C ATOM 305 O PRO A 19 11.600 2.794 -4.059 1.00 6.37 O ATOM 306 CB PRO A 19 13.903 0.725 -3.722 1.00 7.61 C ATOM 307 CG PRO A 19 14.553 -0.699 -3.812 1.00 8.16 C ATOM 308 CD PRO A 19 13.678 -1.301 -4.895 1.00 7.49 C ATOM 0 HA PRO A 19 11.809 0.369 -3.004 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.303 1.387 -4.491 1.00 7.61 H new ATOM 0 HB3 PRO A 19 14.114 1.191 -2.759 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.605 -0.663 -4.094 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.494 -1.247 -2.872 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.092 -1.098 -5.883 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.623 -2.384 -4.789 1.00 7.49 H new ATOM 316 N SER A 20 11.951 1.714 -5.991 1.00 6.80 N ATOM 317 CA SER A 20 11.635 2.790 -7.001 1.00 6.28 C ATOM 318 C SER A 20 10.222 2.707 -7.486 1.00 8.45 C ATOM 319 O SER A 20 9.858 3.487 -8.351 1.00 7.26 O ATOM 320 CB SER A 20 12.528 2.836 -8.276 1.00 8.57 C ATOM 321 OG SER A 20 13.913 2.750 -7.892 1.00 11.13 O ATOM 0 H SER A 20 12.236 0.856 -6.464 1.00 6.80 H new ATOM 0 HA SER A 20 11.832 3.692 -6.422 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.272 2.013 -8.943 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.348 3.759 -8.826 1.00 8.57 H new ATOM 0 HG SER A 20 14.477 2.777 -8.693 1.00 11.13 H new ATOM 327 N ASP A 21 9.362 1.829 -7.012 1.00 7.50 N ATOM 328 CA ASP A 21 8.009 1.756 -7.445 1.00 7.70 C ATOM 329 C ASP A 21 7.194 2.841 -6.648 1.00 7.08 C ATOM 330 O ASP A 21 7.643 3.337 -5.575 1.00 8.11 O ATOM 331 CB ASP A 21 7.393 0.403 -7.086 1.00 11.00 C ATOM 332 CG ASP A 21 7.659 -0.627 -8.126 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.507 -0.311 -9.341 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.854 -1.823 -7.764 1.00 14.36 O ATOM 0 H ASP A 21 9.603 1.139 -6.301 1.00 7.50 H new ATOM 0 HA ASP A 21 7.978 1.905 -8.524 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.794 0.065 -6.131 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.317 0.518 -6.957 1.00 11.00 H new ATOM 339 N THR A 22 6.106 3.321 -7.192 1.00 5.37 N ATOM 340 CA THR A 22 5.390 4.351 -6.438 1.00 6.01 C ATOM 341 C THR A 22 4.350 3.715 -5.584 1.00 8.01 C ATOM 342 O THR A 22 4.007 2.527 -5.777 1.00 8.11 O ATOM 343 CB THR A 22 4.799 5.538 -7.298 1.00 8.92 C ATOM 344 OG1 THR A 22 4.016 5.100 -8.349 1.00 10.22 O ATOM 345 CG2 THR A 22 5.962 6.346 -7.899 1.00 9.65 C ATOM 0 H THR A 22 5.706 3.049 -8.090 1.00 5.37 H new ATOM 0 HA THR A 22 6.139 4.839 -5.815 1.00 6.01 H new ATOM 0 HB THR A 22 4.179 6.135 -6.630 1.00 8.92 H new ATOM 0 HG1 THR A 22 4.413 4.294 -8.739 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.565 7.168 -8.495 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.581 6.746 -7.096 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.566 5.697 -8.533 1.00 9.65 H new ATOM 353 N ILE A 23 3.812 4.382 -4.591 1.00 8.32 N ATOM 354 CA ILE A 23 2.648 3.874 -3.809 1.00 9.92 C ATOM 355 C ILE A 23 1.414 3.711 -4.765 1.00 10.01 C ATOM 356 O ILE A 23 0.746 2.691 -4.706 1.00 8.71 O ATOM 357 CB ILE A 23 2.356 4.862 -2.593 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.497 4.901 -1.565 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.965 4.598 -1.909 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.893 3.628 -0.805 1.00 12.30 C ATOM 0 H ILE A 23 4.149 5.294 -4.282 1.00 8.32 H new ATOM 0 HA ILE A 23 2.864 2.893 -3.385 1.00 9.92 H new ATOM 0 HB ILE A 23 2.302 5.856 -3.038 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.387 5.259 -2.083 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.237 5.654 -0.821 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.824 5.302 -1.089 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.169 4.730 -2.641 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.937 3.579 -1.522 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.715 3.851 -0.125 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.039 3.264 -0.234 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.207 2.863 -1.515 1.00 12.30 H new ATOM 372 N GLU A 24 1.207 4.590 -5.776 1.00 9.54 N ATOM 373 CA GLU A 24 0.303 4.422 -6.873 1.00 11.81 C ATOM 374 C GLU A 24 0.389 3.079 -7.632 1.00 11.14 C ATOM 375 O GLU A 24 -0.577 2.334 -7.866 1.00 10.62 O ATOM 376 CB GLU A 24 0.416 5.601 -7.823 1.00 19.24 C ATOM 377 CG GLU A 24 -0.709 5.726 -8.831 1.00 27.76 C ATOM 378 CD GLU A 24 -0.546 6.874 -9.777 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.561 6.994 -10.376 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.525 7.660 -9.973 1.00 34.80 O ATOM 0 H GLU A 24 1.709 5.476 -5.823 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.687 4.390 -6.417 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.460 6.518 -7.235 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.360 5.523 -8.363 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.775 4.801 -9.404 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.652 5.838 -8.297 1.00 27.76 H new ATOM 387 N ASN A 25 1.605 2.601 -7.911 1.00 9.43 N ATOM 388 CA ASN A 25 1.837 1.204 -8.351 1.00 10.96 C ATOM 389 C ASN A 25 1.440 0.102 -7.348 1.00 9.68 C ATOM 390 O ASN A 25 0.918 -0.954 -7.670 1.00 9.33 O ATOM 391 CB ASN A 25 3.303 0.925 -8.689 1.00 16.78 C ATOM 392 CG ASN A 25 3.768 1.920 -9.747 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.717 2.712 -9.493 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.205 1.836 -11.020 1.00 24.70 N ATOM 0 H ASN A 25 2.456 3.159 -7.842 1.00 9.43 H new ATOM 0 HA ASN A 25 1.184 1.150 -9.222 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.919 1.012 -7.794 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.417 -0.095 -9.056 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.560 2.424 -11.774 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.439 1.187 -11.197 1.00 24.70 H new ATOM 401 N VAL A 26 1.624 0.285 -5.995 1.00 6.52 N ATOM 402 CA VAL A 26 1.298 -0.709 -5.001 1.00 5.53 C ATOM 403 C VAL A 26 -0.181 -0.844 -4.939 1.00 4.42 C ATOM 404 O VAL A 26 -0.666 -1.961 -4.822 1.00 3.40 O ATOM 405 CB VAL A 26 1.965 -0.459 -3.691 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.395 -1.306 -2.512 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.465 -0.775 -3.840 1.00 8.12 C ATOM 0 H VAL A 26 2.007 1.144 -5.599 1.00 6.52 H new ATOM 0 HA VAL A 26 1.705 -1.677 -5.294 1.00 5.53 H new ATOM 0 HB VAL A 26 1.781 0.586 -3.441 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.934 -1.064 -1.596 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.337 -1.080 -2.380 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.515 -2.366 -2.734 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.970 -0.598 -2.891 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.590 -1.819 -4.128 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.898 -0.132 -4.607 1.00 8.12 H new ATOM 417 N LYS A 27 -0.983 0.287 -5.047 1.00 2.64 N ATOM 418 CA LYS A 27 -2.436 0.176 -4.960 1.00 4.14 C ATOM 419 C LYS A 27 -3.022 -0.554 -6.155 1.00 5.58 C ATOM 420 O LYS A 27 -3.972 -1.337 -6.097 1.00 4.11 O ATOM 421 CB LYS A 27 -3.147 1.484 -4.944 1.00 3.97 C ATOM 422 CG LYS A 27 -2.657 2.246 -3.702 1.00 7.45 C ATOM 423 CD LYS A 27 -3.345 3.578 -3.626 1.00 9.02 C ATOM 424 CE LYS A 27 -2.924 4.532 -2.501 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.957 5.517 -2.223 1.00 15.47 N ATOM 0 H LYS A 27 -0.631 1.234 -5.188 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.584 -0.356 -4.020 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.935 2.049 -5.852 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.226 1.336 -4.905 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.864 1.667 -2.802 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.577 2.385 -3.751 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.191 4.090 -4.576 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.416 3.398 -3.531 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.713 3.960 -1.598 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.001 5.040 -2.780 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.662 6.114 -1.424 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.105 6.112 -3.063 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.844 5.031 -1.983 1.00 15.47 H new ATOM 439 N ALA A 28 -2.330 -0.410 -7.293 1.00 6.61 N ATOM 440 CA ALA A 28 -2.766 -1.053 -8.523 1.00 7.74 C ATOM 441 C ALA A 28 -2.702 -2.604 -8.511 1.00 9.17 C ATOM 442 O ALA A 28 -3.600 -3.312 -8.945 1.00 11.45 O ATOM 443 CB ALA A 28 -1.798 -0.598 -9.625 1.00 7.68 C ATOM 0 H ALA A 28 -1.476 0.141 -7.380 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.809 -0.773 -8.669 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.084 -1.055 -10.572 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.838 0.487 -9.719 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.784 -0.902 -9.367 1.00 7.68 H new ATOM 449 N LYS A 29 -1.691 -3.188 -7.871 1.00 8.96 N ATOM 450 CA LYS A 29 -1.639 -4.596 -7.545 1.00 7.90 C ATOM 451 C LYS A 29 -2.583 -5.096 -6.487 1.00 6.92 C ATOM 452 O LYS A 29 -3.162 -6.167 -6.577 1.00 6.87 O ATOM 453 CB LYS A 29 -0.172 -4.906 -7.127 1.00 10.28 C ATOM 454 CG LYS A 29 0.121 -6.365 -6.857 1.00 14.94 C ATOM 455 CD LYS A 29 1.548 -6.656 -6.438 1.00 19.69 C ATOM 456 CE LYS A 29 2.637 -6.595 -7.520 1.00 22.63 C ATOM 457 NZ LYS A 29 2.327 -7.487 -8.610 1.00 24.98 N ATOM 0 H LYS A 29 -0.867 -2.673 -7.560 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.972 -5.124 -8.438 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.496 -4.557 -7.914 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.064 -4.332 -6.231 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -0.552 -6.718 -6.076 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -0.104 -6.939 -7.756 1.00 14.94 H new ATOM 0 HD2 LYS A 29 1.817 -5.951 -5.652 1.00 19.69 H new ATOM 0 HD3 LYS A 29 1.571 -7.652 -5.995 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.728 -5.575 -7.894 1.00 22.63 H new ATOM 0 HE3 LYS A 29 3.601 -6.863 -7.088 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 3.159 -7.585 -9.226 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 2.064 -8.419 -8.232 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 1.534 -7.100 -9.160 1.00 24.98 H new ATOM 471 N ILE A 30 -2.902 -4.260 -5.493 1.00 4.57 N ATOM 472 CA ILE A 30 -3.924 -4.545 -4.475 1.00 5.58 C ATOM 473 C ILE A 30 -5.337 -4.533 -5.014 1.00 7.26 C ATOM 474 O ILE A 30 -6.198 -5.344 -4.685 1.00 9.46 O ATOM 475 CB ILE A 30 -3.783 -3.585 -3.282 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.380 -3.854 -2.542 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.854 -3.914 -2.202 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.043 -2.945 -1.356 1.00 2.00 C ATOM 0 H ILE A 30 -2.452 -3.353 -5.370 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.742 -5.565 -4.138 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.876 -2.569 -3.665 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.372 -4.886 -2.193 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.583 -3.761 -3.280 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.746 -3.229 -1.361 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.850 -3.806 -2.632 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.718 -4.938 -1.855 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.074 -3.228 -0.945 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.007 -1.908 -1.691 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.808 -3.051 -0.587 1.00 2.00 H new ATOM 490 N GLN A 31 -5.663 -3.652 -5.939 1.00 7.06 N ATOM 491 CA GLN A 31 -6.875 -3.647 -6.721 1.00 8.67 C ATOM 492 C GLN A 31 -7.113 -4.984 -7.424 1.00 10.90 C ATOM 493 O GLN A 31 -8.173 -5.570 -7.460 1.00 9.63 O ATOM 494 CB GLN A 31 -6.887 -2.468 -7.724 1.00 9.12 C ATOM 495 CG GLN A 31 -8.247 -2.299 -8.481 1.00 10.76 C ATOM 496 CD GLN A 31 -8.172 -1.103 -9.410 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.147 -0.417 -9.574 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.301 -0.818 -10.073 1.00 14.76 N ATOM 0 H GLN A 31 -5.048 -2.874 -6.176 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.704 -3.505 -6.028 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.662 -1.545 -7.189 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.091 -2.615 -8.454 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.471 -3.201 -9.051 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.058 -2.165 -7.765 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.134 -1.388 -9.930 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.327 -0.031 -10.721 1.00 14.76 H new ATOM 507 N ASP A 32 -6.048 -5.482 -8.078 1.00 10.93 N ATOM 508 CA ASP A 32 -6.058 -6.776 -8.605 1.00 14.01 C ATOM 509 C ASP A 32 -6.353 -7.974 -7.596 1.00 14.04 C ATOM 510 O ASP A 32 -7.204 -8.800 -7.907 1.00 13.39 O ATOM 511 CB ASP A 32 -4.813 -7.060 -9.507 1.00 18.01 C ATOM 512 CG ASP A 32 -4.843 -8.238 -10.408 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.869 -8.503 -11.053 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.860 -9.081 -10.351 1.00 25.17 O ATOM 0 H ASP A 32 -5.181 -4.968 -8.233 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.951 -6.766 -9.230 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.642 -6.177 -10.122 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.947 -7.165 -8.853 1.00 18.01 H new ATOM 519 N LYS A 33 -5.655 -7.965 -6.450 1.00 14.22 N ATOM 520 CA LYS A 33 -5.719 -9.034 -5.462 1.00 14.00 C ATOM 521 C LYS A 33 -7.110 -8.996 -4.763 1.00 12.37 C ATOM 522 O LYS A 33 -7.761 -10.006 -4.575 1.00 12.17 O ATOM 523 CB LYS A 33 -4.644 -8.774 -4.392 1.00 18.62 C ATOM 524 CG LYS A 33 -3.230 -9.266 -4.748 1.00 24.00 C ATOM 525 CD LYS A 33 -3.069 -10.757 -4.977 1.00 27.61 C ATOM 526 CE LYS A 33 -1.567 -11.149 -5.005 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.388 -12.623 -5.215 1.00 30.06 N ATOM 0 H LYS A 33 -5.027 -7.205 -6.188 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.562 -9.998 -5.947 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.600 -7.702 -4.198 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.955 -9.254 -3.464 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.905 -8.746 -5.649 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.554 -8.969 -3.946 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.579 -11.308 -4.187 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.541 -11.038 -5.918 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.062 -10.603 -5.802 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.095 -10.854 -4.068 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.373 -12.851 -5.229 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.849 -13.142 -4.441 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.817 -12.899 -6.121 1.00 30.06 H new ATOM 541 N GLU A 34 -7.598 -7.761 -4.419 1.00 10.11 N ATOM 542 CA GLU A 34 -8.703 -7.628 -3.473 1.00 10.07 C ATOM 543 C GLU A 34 -9.858 -6.724 -4.032 1.00 9.32 C ATOM 544 O GLU A 34 -10.905 -6.635 -3.383 1.00 11.61 O ATOM 545 CB GLU A 34 -8.150 -6.870 -2.164 1.00 14.77 C ATOM 546 CG GLU A 34 -7.156 -7.753 -1.367 1.00 18.75 C ATOM 547 CD GLU A 34 -7.898 -8.915 -0.830 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.807 -8.749 0.052 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.662 -10.099 -1.265 1.00 25.19 O ATOM 0 H GLU A 34 -7.239 -6.879 -4.784 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.084 -8.629 -3.273 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.657 -5.944 -2.461 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.987 -6.594 -1.522 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.343 -8.086 -2.011 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.706 -7.181 -0.555 1.00 18.75 H new ATOM 556 N GLY A 35 -9.658 -6.100 -5.225 1.00 7.22 N ATOM 557 CA GLY A 35 -10.775 -5.406 -5.932 1.00 6.29 C ATOM 558 C GLY A 35 -10.924 -4.045 -5.439 1.00 6.93 C ATOM 559 O GLY A 35 -11.583 -3.216 -6.053 1.00 7.41 O ATOM 0 H GLY A 35 -8.760 -6.062 -5.708 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.581 -5.391 -7.004 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.704 -5.956 -5.784 1.00 6.29 H new ATOM 563 N ILE A 36 -10.314 -3.575 -4.301 1.00 5.86 N ATOM 564 CA ILE A 36 -10.589 -2.254 -3.874 1.00 6.07 C ATOM 565 C ILE A 36 -9.973 -1.199 -4.837 1.00 6.36 C ATOM 566 O ILE A 36 -8.832 -1.380 -5.248 1.00 6.18 O ATOM 567 CB ILE A 36 -10.033 -2.092 -2.445 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.680 -3.138 -1.459 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.398 -0.665 -1.918 1.00 7.36 C ATOM 570 CD1 ILE A 36 -10.295 -2.903 0.023 1.00 9.49 C ATOM 0 H ILE A 36 -9.664 -4.102 -3.719 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.666 -2.084 -3.881 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.955 -2.246 -2.483 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.765 -3.096 -1.556 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.372 -4.142 -1.752 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.009 -0.540 -0.907 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.958 0.088 -2.572 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.482 -0.547 -1.907 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.774 -3.657 0.647 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -9.213 -2.974 0.133 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.627 -1.912 0.332 1.00 9.49 H new ATOM 582 N PRO A 37 -10.698 -0.161 -5.308 1.00 8.65 N ATOM 583 CA PRO A 37 -9.997 0.880 -6.125 1.00 9.18 C ATOM 584 C PRO A 37 -8.921 1.727 -5.402 1.00 9.85 C ATOM 585 O PRO A 37 -9.100 1.994 -4.188 1.00 8.51 O ATOM 586 CB PRO A 37 -11.215 1.698 -6.659 1.00 11.42 C ATOM 587 CG PRO A 37 -12.215 1.634 -5.571 1.00 9.27 C ATOM 588 CD PRO A 37 -12.112 0.123 -5.180 1.00 8.33 C ATOM 0 HA PRO A 37 -9.360 0.448 -6.897 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.935 2.728 -6.879 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.606 1.270 -7.582 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -11.967 2.295 -4.741 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.214 1.908 -5.909 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.467 -0.054 -4.165 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.709 -0.505 -5.841 1.00 8.33 H new ATOM 596 N PRO A 38 -7.883 2.249 -6.033 1.00 8.71 N ATOM 597 CA PRO A 38 -6.789 3.070 -5.409 1.00 9.08 C ATOM 598 C PRO A 38 -7.296 4.293 -4.643 1.00 9.28 C ATOM 599 O PRO A 38 -6.611 4.727 -3.640 1.00 6.50 O ATOM 600 CB PRO A 38 -5.774 3.311 -6.544 1.00 10.31 C ATOM 601 CG PRO A 38 -5.907 2.072 -7.414 1.00 10.81 C ATOM 602 CD PRO A 38 -7.375 1.655 -7.235 1.00 12.00 C ATOM 0 HA PRO A 38 -6.285 2.555 -4.591 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.005 4.219 -7.102 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.761 3.423 -6.158 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.677 2.289 -8.457 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.225 1.284 -7.095 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.965 1.976 -8.093 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.455 0.569 -7.182 1.00 12.00 H new ATOM 610 N ASP A 39 -8.382 4.945 -5.149 1.00 11.20 N ATOM 611 CA ASP A 39 -9.096 6.021 -4.407 1.00 14.96 C ATOM 612 C ASP A 39 -9.575 5.586 -3.041 1.00 13.99 C ATOM 613 O ASP A 39 -9.622 6.345 -2.038 1.00 13.75 O ATOM 614 CB ASP A 39 -10.178 6.785 -5.232 1.00 24.16 C ATOM 615 CG ASP A 39 -9.539 7.479 -6.413 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.531 8.211 -6.251 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.068 7.355 -7.532 1.00 35.55 O ATOM 0 H ASP A 39 -8.780 4.743 -6.066 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.328 6.774 -4.229 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.941 6.088 -5.579 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.680 7.517 -4.599 1.00 24.16 H new ATOM 622 N GLN A 40 -10.066 4.349 -2.867 1.00 11.60 N ATOM 623 CA GLN A 40 -10.536 3.889 -1.549 1.00 10.76 C ATOM 624 C GLN A 40 -9.470 3.154 -0.757 1.00 8.01 C ATOM 625 O GLN A 40 -9.685 2.783 0.358 1.00 8.96 O ATOM 626 CB GLN A 40 -11.792 3.001 -1.662 1.00 11.14 C ATOM 627 CG GLN A 40 -12.919 3.545 -2.560 1.00 14.85 C ATOM 628 CD GLN A 40 -14.025 2.554 -2.593 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.839 1.348 -2.383 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.213 3.025 -3.088 1.00 18.16 N ATOM 0 H GLN A 40 -10.148 3.656 -3.611 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.788 4.800 -1.006 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.491 2.024 -2.041 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.194 2.844 -0.661 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.279 4.500 -2.177 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.545 3.726 -3.567 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.337 4.024 -3.251 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.973 2.376 -3.293 1.00 18.16 H new ATOM 639 N GLN A 41 -8.233 2.957 -1.270 1.00 6.52 N ATOM 640 CA GLN A 41 -7.092 2.451 -0.500 1.00 3.87 C ATOM 641 C GLN A 41 -6.301 3.574 0.105 1.00 4.79 C ATOM 642 O GLN A 41 -5.783 4.449 -0.575 1.00 6.34 O ATOM 643 CB GLN A 41 -6.164 1.610 -1.480 1.00 4.20 C ATOM 644 CG GLN A 41 -6.939 0.508 -2.195 1.00 3.20 C ATOM 645 CD GLN A 41 -5.920 -0.281 -2.984 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.714 -0.300 -2.631 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.389 -0.882 -4.116 1.00 7.13 N ATOM 0 H GLN A 41 -8.005 3.150 -2.245 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.459 1.828 0.315 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.718 2.277 -2.218 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.345 1.168 -0.913 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.457 -0.131 -1.479 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.699 0.930 -2.853 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.381 -0.830 -4.347 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.747 -1.383 -4.731 1.00 7.13 H new ATOM 656 N ARG A 42 -6.128 3.484 1.435 1.00 5.73 N ATOM 657 CA ARG A 42 -5.104 4.223 2.185 1.00 6.97 C ATOM 658 C ARG A 42 -4.115 3.251 2.830 1.00 7.15 C ATOM 659 O ARG A 42 -4.525 2.491 3.677 1.00 7.33 O ATOM 660 CB ARG A 42 -5.774 5.120 3.308 1.00 13.23 C ATOM 661 CG ARG A 42 -6.333 6.403 2.806 1.00 21.27 C ATOM 662 CD ARG A 42 -7.221 7.140 3.898 1.00 26.14 C ATOM 663 NE ARG A 42 -7.562 8.561 3.458 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.419 9.379 4.087 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.095 8.936 5.158 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.569 10.695 3.778 1.00 36.39 N ATOM 0 H ARG A 42 -6.706 2.886 2.026 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.571 4.869 1.487 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.571 4.550 3.785 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.032 5.335 4.077 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.517 7.058 2.502 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -6.936 6.212 1.919 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.139 6.577 4.065 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.687 7.168 4.848 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.102 8.917 2.620 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.956 7.982 5.490 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.748 9.554 5.640 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.012 11.110 3.031 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.238 11.267 4.293 1.00 36.39 H new ATOM 680 N LEU A 43 -2.783 3.260 2.504 1.00 4.65 N ATOM 681 CA LEU A 43 -1.885 2.475 3.374 1.00 3.51 C ATOM 682 C LEU A 43 -1.471 3.284 4.551 1.00 5.56 C ATOM 683 O LEU A 43 -1.304 4.489 4.530 1.00 4.19 O ATOM 684 CB LEU A 43 -0.633 2.039 2.592 1.00 3.74 C ATOM 685 CG LEU A 43 -0.849 1.208 1.250 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.537 0.922 0.644 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.644 -0.115 1.432 1.00 6.41 C ATOM 0 H LEU A 43 -2.352 3.754 1.722 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.424 1.591 3.715 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.064 2.935 2.344 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.012 1.442 3.260 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.465 1.814 0.585 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.420 0.353 -0.278 1.00 9.55 H new ATOM 0 HD12 LEU A 43 1.041 1.864 0.428 1.00 9.55 H new ATOM 0 HD13 LEU A 43 1.132 0.346 1.353 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.744 -0.615 0.469 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.112 -0.766 2.126 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.634 0.107 1.830 1.00 6.41 H new ATOM 699 N ILE A 44 -1.195 2.508 5.617 1.00 4.58 N ATOM 700 CA ILE A 44 -0.635 3.046 6.840 1.00 5.55 C ATOM 701 C ILE A 44 0.678 2.329 7.057 1.00 5.46 C ATOM 702 O ILE A 44 0.813 1.126 7.168 1.00 6.04 O ATOM 703 CB ILE A 44 -1.453 2.992 8.133 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.788 3.785 7.747 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.804 3.713 9.260 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.651 5.296 7.536 1.00 13.90 C ATOM 0 H ILE A 44 -1.358 1.501 5.640 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.571 4.120 6.665 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.591 1.963 8.465 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.191 3.349 6.833 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.524 3.616 8.533 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.431 3.639 10.148 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.169 3.267 9.465 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.674 4.762 8.994 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.623 5.717 7.279 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.285 5.760 8.452 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.947 5.488 6.726 1.00 13.90 H new ATOM 718 N PHE A 45 1.801 3.120 7.097 1.00 6.75 N ATOM 719 CA PHE A 45 3.063 2.568 7.605 1.00 4.70 C ATOM 720 C PHE A 45 3.749 3.605 8.444 1.00 6.34 C ATOM 721 O PHE A 45 4.097 4.696 7.945 1.00 5.45 O ATOM 722 CB PHE A 45 3.883 2.184 6.370 1.00 5.51 C ATOM 723 CG PHE A 45 5.279 1.559 6.560 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.422 0.210 6.935 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.445 2.365 6.520 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.651 -0.368 7.152 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.707 1.744 6.709 1.00 6.64 C ATOM 728 CZ PHE A 45 7.813 0.396 7.059 1.00 6.84 C ATOM 0 H PHE A 45 1.841 4.093 6.795 1.00 6.75 H new ATOM 0 HA PHE A 45 2.920 1.694 8.240 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.287 1.484 5.785 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.005 3.082 5.765 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.534 -0.393 7.057 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.374 3.429 6.349 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.716 -1.418 7.395 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.607 2.327 6.579 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.779 -0.047 7.254 1.00 6.84 H new ATOM 738 N ALA A 46 3.924 3.359 9.754 1.00 6.53 N ATOM 739 CA ALA A 46 4.546 4.194 10.742 1.00 7.15 C ATOM 740 C ALA A 46 3.630 5.298 11.172 1.00 9.00 C ATOM 741 O ALA A 46 4.062 6.391 11.575 1.00 11.15 O ATOM 742 CB ALA A 46 5.993 4.634 10.334 1.00 8.99 C ATOM 0 H ALA A 46 3.596 2.485 10.164 1.00 6.53 H new ATOM 0 HA ALA A 46 4.711 3.601 11.641 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.416 5.264 11.117 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.618 3.751 10.201 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.953 5.194 9.400 1.00 8.99 H new ATOM 748 N GLY A 47 2.307 5.013 11.249 1.00 9.35 N ATOM 749 CA GLY A 47 1.290 6.078 11.618 1.00 11.68 C ATOM 750 C GLY A 47 1.084 7.066 10.519 1.00 11.14 C ATOM 751 O GLY A 47 0.401 8.073 10.769 1.00 13.93 O ATOM 0 H GLY A 47 1.909 4.091 11.070 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.339 5.602 11.859 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.622 6.600 12.516 1.00 11.68 H new ATOM 755 N LYS A 48 1.617 6.895 9.325 1.00 10.47 N ATOM 756 CA LYS A 48 1.695 7.834 8.174 1.00 8.82 C ATOM 757 C LYS A 48 0.894 7.280 7.044 1.00 7.68 C ATOM 758 O LYS A 48 0.972 6.119 6.700 1.00 6.47 O ATOM 759 CB LYS A 48 3.151 8.055 7.685 1.00 9.74 C ATOM 760 CG LYS A 48 4.085 8.636 8.716 1.00 14.14 C ATOM 761 CD LYS A 48 3.798 10.107 9.011 1.00 16.32 C ATOM 762 CE LYS A 48 5.019 11.029 9.273 1.00 20.04 C ATOM 763 NZ LYS A 48 5.892 11.114 8.060 1.00 23.92 N ATOM 0 H LYS A 48 2.059 6.006 9.091 1.00 10.47 H new ATOM 0 HA LYS A 48 1.305 8.795 8.508 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.554 7.100 7.347 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.132 8.717 6.819 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.003 8.062 9.639 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.113 8.534 8.368 1.00 14.14 H new ATOM 0 HD2 LYS A 48 3.239 10.517 8.170 1.00 16.32 H new ATOM 0 HD3 LYS A 48 3.145 10.156 9.882 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.675 12.026 9.549 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.595 10.646 10.115 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.582 11.883 8.182 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.396 10.214 7.932 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 5.305 11.305 7.223 1.00 23.92 H new ATOM 777 N GLN A 49 0.138 8.184 6.372 1.00 8.89 N ATOM 778 CA GLN A 49 -0.679 7.773 5.313 1.00 7.18 C ATOM 779 C GLN A 49 0.088 8.203 4.063 1.00 8.23 C ATOM 780 O GLN A 49 0.516 9.333 3.887 1.00 9.70 O ATOM 781 CB GLN A 49 -2.072 8.468 5.370 1.00 11.67 C ATOM 782 CG GLN A 49 -3.141 7.784 4.475 1.00 15.82 C ATOM 783 CD GLN A 49 -2.902 7.826 2.930 1.00 20.21 C ATOM 784 OE1 GLN A 49 -2.476 6.877 2.306 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.043 9.057 2.344 1.00 20.67 N ATOM 0 H GLN A 49 0.109 9.183 6.577 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.880 6.702 5.339 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.424 8.476 6.402 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.963 9.508 5.063 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -3.219 6.740 4.778 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -4.105 8.249 4.682 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.403 9.842 2.887 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -2.788 9.188 1.365 1.00 20.67 H new ATOM 794 N LEU A 50 0.323 7.254 3.168 1.00 6.51 N ATOM 795 CA LEU A 50 1.270 7.390 2.129 1.00 7.41 C ATOM 796 C LEU A 50 0.844 7.957 0.789 1.00 8.27 C ATOM 797 O LEU A 50 -0.136 7.482 0.210 1.00 8.34 O ATOM 798 CB LEU A 50 2.033 6.074 1.862 1.00 7.13 C ATOM 799 CG LEU A 50 2.212 5.157 3.116 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.791 3.883 2.601 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.260 5.691 4.179 1.00 9.11 C ATOM 0 H LEU A 50 -0.163 6.357 3.165 1.00 6.51 H new ATOM 0 HA LEU A 50 1.892 8.171 2.566 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.504 5.513 1.091 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.018 6.315 1.462 1.00 7.13 H new ATOM 0 HG LEU A 50 1.243 5.086 3.610 1.00 7.53 H new ATOM 0 HD11 LEU A 50 2.943 3.191 3.430 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.107 3.438 1.878 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.747 4.087 2.118 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.319 4.993 5.014 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.240 5.780 3.710 1.00 9.11 H new ATOM 0 HD23 LEU A 50 2.942 6.667 4.544 1.00 9.11 H new ATOM 813 N GLU A 51 1.479 9.079 0.407 1.00 9.43 N ATOM 814 CA GLU A 51 1.134 9.804 -0.834 1.00 11.90 C ATOM 815 C GLU A 51 1.427 9.082 -2.130 1.00 11.49 C ATOM 816 O GLU A 51 2.516 8.543 -2.317 1.00 9.88 O ATOM 817 CB GLU A 51 1.905 11.094 -0.734 1.00 16.56 C ATOM 818 CG GLU A 51 1.789 12.029 -1.934 1.00 26.06 C ATOM 819 CD GLU A 51 2.559 13.278 -1.672 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.108 13.490 -0.553 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.829 14.047 -2.635 1.00 32.13 O ATOM 0 H GLU A 51 2.236 9.506 0.940 1.00 9.43 H new ATOM 0 HA GLU A 51 0.053 9.932 -0.890 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.568 11.629 0.154 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.958 10.856 -0.583 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.169 11.537 -2.829 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.742 12.268 -2.122 1.00 26.06 H new ATOM 828 N ASP A 52 0.412 9.062 -3.012 1.00 12.71 N ATOM 829 CA ASP A 52 0.412 8.244 -4.224 1.00 16.56 C ATOM 830 C ASP A 52 1.574 8.221 -5.175 1.00 15.83 C ATOM 831 O ASP A 52 2.121 7.146 -5.446 1.00 17.21 O ATOM 832 CB ASP A 52 -0.873 8.615 -4.991 1.00 21.05 C ATOM 833 CG ASP A 52 -2.057 8.315 -4.073 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.347 9.069 -3.110 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.784 7.336 -4.337 1.00 25.82 O ATOM 0 H ASP A 52 -0.435 9.619 -2.897 1.00 12.71 H new ATOM 0 HA ASP A 52 0.489 7.229 -3.834 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.862 9.668 -5.271 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.948 8.040 -5.914 1.00 21.05 H new ATOM 840 N GLY A 53 2.107 9.376 -5.579 1.00 15.00 N ATOM 841 CA GLY A 53 3.278 9.459 -6.452 1.00 11.77 C ATOM 842 C GLY A 53 4.628 9.291 -5.820 1.00 11.10 C ATOM 843 O GLY A 53 5.666 9.312 -6.434 1.00 11.25 O ATOM 0 H GLY A 53 1.735 10.286 -5.307 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.173 8.700 -7.228 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.258 10.429 -6.950 1.00 11.77 H new ATOM 847 N ARG A 54 4.688 9.222 -4.452 1.00 8.53 N ATOM 848 CA ARG A 54 5.940 8.919 -3.746 1.00 9.05 C ATOM 849 C ARG A 54 6.385 7.480 -3.884 1.00 8.96 C ATOM 850 O ARG A 54 5.573 6.583 -4.015 1.00 11.60 O ATOM 851 CB ARG A 54 5.897 9.327 -2.253 1.00 7.97 C ATOM 852 CG ARG A 54 5.382 10.763 -2.081 1.00 9.62 C ATOM 853 CD ARG A 54 6.363 11.930 -2.313 1.00 12.20 C ATOM 854 NE ARG A 54 5.676 13.237 -1.952 1.00 18.23 N ATOM 855 CZ ARG A 54 6.094 14.391 -2.522 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.368 14.657 -2.799 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.191 15.325 -2.778 1.00 23.38 N ATOM 0 H ARG A 54 3.886 9.373 -3.840 1.00 8.53 H new ATOM 0 HA ARG A 54 6.688 9.534 -4.247 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.253 8.639 -1.704 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.895 9.242 -1.822 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.541 10.897 -2.761 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.991 10.856 -1.068 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.258 11.795 -1.705 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.685 11.949 -3.354 1.00 12.20 H new ATOM 0 HE ARG A 54 4.905 13.244 -1.284 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.091 13.972 -2.581 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.621 15.546 -3.230 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.211 15.164 -2.546 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.476 16.205 -3.207 1.00 23.38 H new ATOM 871 N THR A 55 7.750 7.255 -3.815 1.00 9.05 N ATOM 872 CA THR A 55 8.275 5.853 -3.821 1.00 9.03 C ATOM 873 C THR A 55 8.397 5.116 -2.503 1.00 8.15 C ATOM 874 O THR A 55 8.457 5.737 -1.425 1.00 5.91 O ATOM 875 CB THR A 55 9.692 5.748 -4.483 1.00 11.15 C ATOM 876 OG1 THR A 55 10.696 6.418 -3.705 1.00 11.95 O ATOM 877 CG2 THR A 55 9.693 6.417 -5.878 1.00 11.71 C ATOM 0 H THR A 55 8.460 7.986 -3.758 1.00 9.05 H new ATOM 0 HA THR A 55 7.479 5.372 -4.389 1.00 9.03 H new ATOM 0 HB THR A 55 9.917 4.684 -4.552 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.569 7.387 -3.773 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.685 6.334 -6.321 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.966 5.920 -6.520 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.428 7.470 -5.777 1.00 11.71 H new ATOM 885 N LEU A 56 8.578 3.788 -2.591 1.00 6.91 N ATOM 886 CA LEU A 56 9.032 2.983 -1.456 1.00 8.29 C ATOM 887 C LEU A 56 10.355 3.364 -0.875 1.00 8.05 C ATOM 888 O LEU A 56 10.609 3.265 0.331 1.00 10.17 O ATOM 889 CB LEU A 56 9.105 1.472 -1.944 1.00 6.60 C ATOM 890 CG LEU A 56 7.734 0.769 -1.883 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.642 1.409 -2.776 1.00 9.85 C ATOM 892 CD2 LEU A 56 7.848 -0.656 -2.265 1.00 8.64 C ATOM 0 H LEU A 56 8.415 3.251 -3.443 1.00 6.91 H new ATOM 0 HA LEU A 56 8.314 3.151 -0.654 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.481 1.441 -2.967 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.818 0.927 -1.325 1.00 6.60 H new ATOM 0 HG LEU A 56 7.424 0.881 -0.844 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.712 0.850 -2.670 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.481 2.443 -2.470 1.00 9.85 H new ATOM 0 HD13 LEU A 56 6.963 1.385 -3.817 1.00 9.85 H new ATOM 0 HD21 LEU A 56 6.866 -1.126 -2.213 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.232 -0.730 -3.282 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.530 -1.162 -1.582 1.00 8.64 H new ATOM 904 N SER A 57 11.345 3.799 -1.630 1.00 8.92 N ATOM 905 CA SER A 57 12.541 4.383 -1.112 1.00 9.00 C ATOM 906 C SER A 57 12.261 5.696 -0.274 1.00 9.44 C ATOM 907 O SER A 57 12.846 5.815 0.794 1.00 10.91 O ATOM 908 CB SER A 57 13.527 4.807 -2.237 1.00 10.32 C ATOM 909 OG SER A 57 14.887 4.880 -1.721 1.00 13.59 O ATOM 0 H SER A 57 11.327 3.749 -2.649 1.00 8.92 H new ATOM 0 HA SER A 57 12.969 3.601 -0.485 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.481 4.092 -3.058 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.232 5.775 -2.641 1.00 10.32 H new ATOM 0 HG SER A 57 15.496 5.146 -2.441 1.00 13.59 H new ATOM 915 N ASP A 58 11.352 6.632 -0.702 1.00 9.11 N ATOM 916 CA ASP A 58 11.093 7.865 0.120 1.00 7.91 C ATOM 917 C ASP A 58 10.535 7.582 1.504 1.00 9.12 C ATOM 918 O ASP A 58 10.844 8.291 2.442 1.00 8.61 O ATOM 919 CB ASP A 58 10.142 8.814 -0.659 1.00 8.41 C ATOM 920 CG ASP A 58 10.700 9.218 -2.019 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.765 9.937 -2.125 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.027 8.918 -3.032 1.00 11.70 O ATOM 0 H ASP A 58 10.812 6.565 -1.565 1.00 9.11 H new ATOM 0 HA ASP A 58 12.061 8.338 0.284 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.179 8.323 -0.797 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.961 9.709 -0.064 1.00 8.41 H new ATOM 927 N TYR A 59 9.734 6.491 1.555 1.00 7.97 N ATOM 928 CA TYR A 59 8.992 6.120 2.669 1.00 8.45 C ATOM 929 C TYR A 59 9.715 5.087 3.552 1.00 10.98 C ATOM 930 O TYR A 59 9.261 4.619 4.617 1.00 12.95 O ATOM 931 CB TYR A 59 7.653 5.522 2.332 1.00 7.94 C ATOM 932 CG TYR A 59 6.602 6.684 2.236 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.269 7.412 3.416 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.074 7.052 1.045 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.261 8.382 3.346 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.033 8.048 1.047 1.00 6.52 C ATOM 937 CZ TYR A 59 4.637 8.721 2.167 1.00 6.76 C ATOM 938 OH TYR A 59 3.800 9.820 2.168 1.00 7.63 O ATOM 0 H TYR A 59 9.618 5.856 0.765 1.00 7.97 H new ATOM 0 HA TYR A 59 8.858 7.062 3.201 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.706 4.980 1.388 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.355 4.803 3.096 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.784 7.219 4.346 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.422 6.613 0.122 1.00 6.98 H new ATOM 0 HE1 TYR A 59 4.961 8.884 4.254 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.540 8.274 0.113 1.00 6.52 H new ATOM 0 HH TYR A 59 3.916 10.320 1.333 1.00 7.63 H new ATOM 948 N ASN A 60 11.017 4.759 3.209 1.00 12.38 N ATOM 949 CA ASN A 60 11.820 3.781 3.922 1.00 13.94 C ATOM 950 C ASN A 60 11.212 2.413 4.105 1.00 14.16 C ATOM 951 O ASN A 60 11.209 1.832 5.196 1.00 14.26 O ATOM 952 CB ASN A 60 12.432 4.225 5.282 1.00 19.23 C ATOM 953 CG ASN A 60 13.076 5.668 5.107 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.708 6.570 5.845 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.025 5.889 4.105 1.00 24.09 N ATOM 0 H ASN A 60 11.506 5.187 2.423 1.00 12.38 H new ATOM 0 HA ASN A 60 12.630 3.707 3.196 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.662 4.246 6.053 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.189 3.511 5.607 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.426 6.818 3.978 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.317 5.121 3.501 1.00 24.09 H new ATOM 962 N ILE A 61 10.591 1.921 3.040 1.00 11.08 N ATOM 963 CA ILE A 61 10.058 0.558 2.956 1.00 11.78 C ATOM 964 C ILE A 61 11.119 -0.295 2.486 1.00 13.74 C ATOM 965 O ILE A 61 11.752 -0.113 1.475 1.00 14.60 O ATOM 966 CB ILE A 61 8.831 0.632 2.130 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.674 1.286 2.822 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.446 -0.800 1.701 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.524 1.682 1.871 1.00 11.42 C ATOM 0 H ILE A 61 10.438 2.466 2.191 1.00 11.08 H new ATOM 0 HA ILE A 61 9.747 0.115 3.902 1.00 11.78 H new ATOM 0 HB ILE A 61 9.055 1.261 1.268 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.287 0.608 3.583 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.029 2.177 3.340 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.543 -0.767 1.091 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.259 -1.237 1.122 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.263 -1.408 2.587 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.723 2.149 2.444 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.895 2.385 1.125 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.142 0.792 1.372 1.00 11.42 H new ATOM 981 N GLN A 62 11.211 -1.423 3.146 1.00 13.97 N ATOM 982 CA GLN A 62 12.342 -2.383 2.948 1.00 15.52 C ATOM 983 C GLN A 62 11.823 -3.734 2.699 1.00 13.94 C ATOM 984 O GLN A 62 10.633 -4.030 2.880 1.00 12.15 O ATOM 985 CB GLN A 62 13.221 -2.610 4.225 1.00 19.53 C ATOM 986 CG GLN A 62 13.860 -1.307 4.719 1.00 26.38 C ATOM 987 CD GLN A 62 14.688 -1.585 5.968 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.934 -1.696 5.949 1.00 33.23 O ATOM 989 NE2 GLN A 62 13.941 -1.744 7.070 1.00 32.71 N ATOM 0 H GLN A 62 10.525 -1.728 3.837 1.00 13.97 H new ATOM 0 HA GLN A 62 12.916 -1.940 2.134 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.606 -3.036 5.018 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.003 -3.336 4.003 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.491 -0.881 3.939 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.086 -0.572 4.940 1.00 26.38 H new ATOM 0 HE21 GLN A 62 12.928 -1.640 7.019 1.00 32.71 H new ATOM 0 HE22 GLN A 62 14.386 -1.969 7.960 1.00 32.71 H new ATOM 998 N LYS A 63 12.656 -4.768 2.258 1.00 11.73 N ATOM 999 CA LYS A 63 12.159 -6.135 2.096 1.00 11.97 C ATOM 1000 C LYS A 63 11.625 -6.692 3.444 1.00 10.41 C ATOM 1001 O LYS A 63 12.239 -6.590 4.479 1.00 9.59 O ATOM 1002 CB LYS A 63 13.277 -7.128 1.652 1.00 13.73 C ATOM 1003 CG LYS A 63 14.490 -7.336 2.603 1.00 16.98 C ATOM 1004 CD LYS A 63 15.549 -8.050 1.880 1.00 20.19 C ATOM 1005 CE LYS A 63 16.749 -8.478 2.717 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.694 -9.232 1.857 1.00 25.97 N ATOM 0 H LYS A 63 13.641 -4.646 2.024 1.00 11.73 H new ATOM 0 HA LYS A 63 11.380 -6.068 1.337 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.813 -8.100 1.485 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.661 -6.789 0.690 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.859 -6.374 2.957 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.186 -7.904 3.482 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.115 -8.938 1.421 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.903 -7.413 1.070 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.242 -7.604 3.142 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.423 -9.098 3.552 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.516 -9.528 2.421 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.218 -10.073 1.472 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.011 -8.625 1.075 1.00 25.97 H new ATOM 1020 N GLU A 64 10.471 -7.360 3.313 1.00 10.04 N ATOM 1021 CA GLU A 64 9.749 -8.052 4.372 1.00 10.94 C ATOM 1022 C GLU A 64 9.188 -7.159 5.514 1.00 9.74 C ATOM 1023 O GLU A 64 8.815 -7.579 6.583 1.00 9.42 O ATOM 1024 CB GLU A 64 10.470 -9.288 4.844 1.00 18.31 C ATOM 1025 CG GLU A 64 10.678 -10.362 3.767 1.00 24.16 C ATOM 1026 CD GLU A 64 11.314 -11.644 4.317 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.078 -11.529 5.308 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.048 -12.733 3.765 1.00 31.72 O ATOM 0 H GLU A 64 9.996 -7.432 2.413 1.00 10.04 H new ATOM 0 HA GLU A 64 8.832 -8.395 3.892 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.443 -8.996 5.239 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.909 -9.725 5.670 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.717 -10.605 3.313 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.311 -9.959 2.977 1.00 24.16 H new ATOM 1035 N SER A 65 9.025 -5.845 5.185 1.00 6.85 N ATOM 1036 CA SER A 65 8.212 -4.895 5.922 1.00 6.90 C ATOM 1037 C SER A 65 6.706 -5.287 5.913 1.00 4.72 C ATOM 1038 O SER A 65 6.230 -5.853 4.908 1.00 3.91 O ATOM 1039 CB SER A 65 8.253 -3.475 5.192 1.00 7.28 C ATOM 1040 OG SER A 65 9.579 -3.041 5.032 1.00 10.56 O ATOM 0 H SER A 65 9.479 -5.429 4.372 1.00 6.85 H new ATOM 0 HA SER A 65 8.611 -4.877 6.936 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.768 -3.546 4.219 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.693 -2.744 5.775 1.00 7.28 H new ATOM 0 HG SER A 65 9.969 -3.467 4.241 1.00 10.56 H new ATOM 1046 N THR A 66 5.950 -5.051 6.985 1.00 4.48 N ATOM 1047 CA THR A 66 4.545 -5.329 7.071 1.00 3.80 C ATOM 1048 C THR A 66 3.793 -3.964 6.891 1.00 4.60 C ATOM 1049 O THR A 66 4.043 -2.991 7.565 1.00 5.33 O ATOM 1050 CB THR A 66 4.131 -5.979 8.406 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.870 -7.185 8.516 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.687 -6.303 8.513 1.00 3.40 C ATOM 0 H THR A 66 6.328 -4.646 7.841 1.00 4.48 H new ATOM 0 HA THR A 66 4.286 -6.049 6.295 1.00 3.80 H new ATOM 0 HB THR A 66 4.335 -5.261 9.201 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.639 -7.635 9.356 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.487 -6.756 9.484 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.101 -5.390 8.411 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.411 -7.001 7.723 1.00 3.40 H new ATOM 1060 N LEU A 67 2.809 -3.875 5.982 1.00 4.17 N ATOM 1061 CA LEU A 67 2.115 -2.626 5.841 1.00 3.85 C ATOM 1062 C LEU A 67 0.645 -2.878 6.150 1.00 3.80 C ATOM 1063 O LEU A 67 0.088 -3.940 5.933 1.00 5.54 O ATOM 1064 CB LEU A 67 2.160 -2.087 4.399 1.00 7.18 C ATOM 1065 CG LEU A 67 3.569 -1.548 4.025 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.558 -2.632 3.564 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.549 -0.459 2.961 1.00 11.66 C ATOM 0 H LEU A 67 2.500 -4.628 5.367 1.00 4.17 H new ATOM 0 HA LEU A 67 2.590 -1.906 6.508 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.879 -2.880 3.706 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.425 -1.290 4.286 1.00 7.18 H new ATOM 0 HG LEU A 67 3.914 -1.129 4.970 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.516 -2.172 3.322 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.697 -3.361 4.362 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.163 -3.133 2.680 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.569 -0.134 2.754 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.100 -0.851 2.048 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.964 0.388 3.318 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.028 -1.768 6.548 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.478 -1.862 6.818 1.00 4.17 C ATOM 1081 C HIS A 68 -2.133 -1.262 5.597 1.00 5.32 C ATOM 1082 O HIS A 68 -1.799 -0.203 5.162 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.847 -1.042 8.098 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.653 -1.960 9.312 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -2.431 -3.043 9.547 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.653 -2.068 10.179 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -1.857 -3.757 10.532 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.744 -3.225 10.981 1.00 16.30 N ATOM 0 H HIS A 68 0.386 -0.846 6.683 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.802 -2.887 6.998 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.214 -0.158 8.182 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.878 -0.692 8.044 1.00 5.57 H new ATOM 0 HD2 HIS A 68 0.146 -1.346 10.261 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -2.271 -4.678 10.916 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.115 -3.558 11.712 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.207 -1.983 5.084 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.139 -1.369 4.183 1.00 3.97 C ATOM 1098 C LEU A 69 -5.445 -1.001 4.855 1.00 5.07 C ATOM 1099 O LEU A 69 -6.028 -1.891 5.453 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.449 -2.344 2.947 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.755 -2.267 2.069 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.731 -1.076 1.091 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.837 -3.571 1.265 1.00 9.96 C ATOM 0 H LEU A 69 -3.402 -2.960 5.302 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.668 -0.450 3.833 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.612 -2.236 2.257 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.408 -3.359 3.342 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.616 -2.130 2.723 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.652 -1.065 0.508 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.646 -0.146 1.653 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.878 -1.174 0.420 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.731 -3.558 0.641 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.954 -3.664 0.632 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.884 -4.418 1.949 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.939 0.262 4.773 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.232 0.564 5.327 1.00 6.26 C ATOM 1117 C VAL A 70 -8.093 1.284 4.245 1.00 9.22 C ATOM 1118 O VAL A 70 -7.647 1.690 3.136 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.165 1.430 6.671 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.536 0.530 7.786 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.293 2.692 6.482 1.00 8.54 C ATOM 0 H VAL A 70 -5.458 1.049 4.337 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.695 -0.381 5.612 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.169 1.756 6.942 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.476 1.093 8.717 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.158 -0.353 7.935 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.535 0.222 7.483 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.267 3.259 7.412 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.280 2.397 6.209 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.716 3.311 5.691 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.361 1.288 4.569 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.274 2.086 3.751 1.00 16.06 C ATOM 1133 C LEU A 71 -10.198 3.619 3.745 1.00 18.09 C ATOM 1134 O LEU A 71 -9.694 4.299 4.651 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.758 1.681 4.004 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.191 0.345 3.391 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.513 -0.096 3.921 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -12.087 0.267 1.835 1.00 19.57 C ATOM 0 H LEU A 71 -9.781 0.781 5.348 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.892 1.820 2.765 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.926 1.639 5.080 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.403 2.467 3.611 1.00 17.10 H new ATOM 0 HG LEU A 71 -11.449 -0.381 3.724 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -13.789 -1.047 3.465 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.449 -0.217 5.002 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -14.268 0.653 3.684 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -12.415 -0.716 1.497 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -12.720 1.034 1.389 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -11.053 0.428 1.531 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.813 4.160 2.692 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.237 5.519 2.533 1.00 25.83 C ATOM 1152 C ARG A 72 -12.724 5.561 2.267 1.00 27.74 C ATOM 1153 O ARG A 72 -13.159 5.144 1.142 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.436 6.274 1.474 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.608 7.838 1.575 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.653 8.442 0.558 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.872 9.932 0.628 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.277 10.803 -0.203 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.507 10.425 -1.205 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.403 12.097 0.118 1.00 35.02 N ATOM 0 H ARG A 72 -11.038 3.598 1.871 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.036 6.044 3.467 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.380 6.022 1.576 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.749 5.942 0.484 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.637 8.130 1.363 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.378 8.190 2.581 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.619 8.187 0.792 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.856 8.063 -0.444 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.503 10.296 1.342 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.342 9.433 -1.375 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.077 11.125 -1.810 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.926 12.367 0.951 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.976 12.812 -0.470 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.589 5.950 3.183 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.988 5.937 2.873 1.00 30.76 C ATOM 1176 C LEU A 73 -15.563 7.271 3.350 1.00 32.18 C ATOM 1177 O LEU A 73 -15.021 7.945 4.260 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.661 4.743 3.602 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.677 3.412 2.830 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.483 2.401 3.607 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.278 3.434 1.390 1.00 29.11 C ATOM 0 H LEU A 73 -13.349 6.269 4.121 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.166 5.817 1.804 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.148 4.585 4.551 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.689 5.018 3.837 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.620 3.169 2.721 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.499 1.455 3.066 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.031 2.251 4.587 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.503 2.766 3.730 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.228 2.434 0.960 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.318 3.758 1.435 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.709 4.125 0.769 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.676 7.719 2.721 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.388 8.989 2.990 1.00 35.33 C ATOM 1195 C ARG A 74 -17.915 9.143 4.377 1.00 36.22 C ATOM 1196 O ARG A 74 -17.916 10.238 4.929 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.593 9.227 2.034 1.00 36.91 C ATOM 1198 CG ARG A 74 -18.217 9.391 0.559 1.00 38.62 C ATOM 1199 CD ARG A 74 -17.618 10.784 0.306 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.168 10.598 -1.151 1.00 41.13 N ATOM 1201 CZ ARG A 74 -16.332 11.390 -1.835 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -15.923 12.591 -1.385 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -15.846 10.924 -2.962 1.00 41.93 N ATOM 0 H ARG A 74 -17.121 7.179 1.979 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.599 9.723 2.827 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.284 8.390 2.128 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -19.127 10.119 2.360 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.498 8.623 0.274 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -19.100 9.250 -0.065 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -18.350 11.583 0.421 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.789 11.013 0.976 1.00 39.75 H new ATOM 0 HE ARG A 74 -17.544 9.790 -1.647 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -16.251 12.937 -0.483 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -15.285 13.155 -1.946 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.109 9.993 -3.284 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -15.206 11.493 -3.515 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.385 8.089 5.026 1.00 36.31 N ATOM 1218 CA GLY A 75 -19.070 8.170 6.285 1.00 36.07 C ATOM 1219 C GLY A 75 -18.183 8.160 7.445 1.00 36.16 C ATOM 1220 O GLY A 75 -18.646 8.071 8.566 1.00 36.26 O ATOM 0 H GLY A 75 -18.293 7.136 4.675 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -19.667 9.082 6.304 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -19.764 7.333 6.364 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.869 8.188 7.207 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.941 8.385 8.325 1.00 36.19 C ATOM 1226 C GLY A 76 -14.462 8.263 7.903 1.00 36.20 C ATOM 1227 O GLY A 76 -13.689 9.221 7.954 1.00 0.00 O ATOM 1228 OXT GLY A 76 -14.068 7.098 7.665 1.00 0.00 O ATOM 0 H GLY A 76 -16.436 8.082 6.290 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -16.109 9.369 8.762 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -16.154 7.651 9.102 1.00 36.19 H new TER 1232 GLY A 76