USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot -78:sc= 0.803 USER MOD Set 1.2: A 57 SER OG : rot -22:sc= 0.38 USER MOD Set 2.1: A 22 THR OG1 : rot -146:sc= 0.735 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.81 K(o=1.5,f=-0.17) USER MOD Set 3.1: A 6 LYS NZ :NH3+ -163:sc= 1.11 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 150:sc= 0.969 USER MOD Single : A 1 MET CE :methyl 173:sc= -0.428 (180deg=-0.446) USER MOD Single : A 1 MET N :NH3+ 172:sc= 1.24 (180deg=1.17) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 170:sc= 0.535 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -120:sc= 1.15 (180deg=-0.412) USER MOD Single : A 14 THR OG1 : rot -72:sc= 0.101 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 159:sc= 1.19 (180deg=1.16) USER MOD Single : A 29 LYS NZ :NH3+ 161:sc= 0.996 (180deg=0.733) USER MOD Single : A 31 GLN : amide:sc= -0.169 X(o=-0.17,f=-0.29) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.087) USER MOD Single : A 41 GLN : amide:sc= 0.101 K(o=0.1,f=-1.5) 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=-0.0089) USER MOD Single : A 59 TYR OH : rot 60:sc= 0.275 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 84:sc= 1.19 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.06) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.855 -7.038 -4.864 1.00 9.67 N ATOM 2 CA MET A 1 11.578 -6.975 -3.392 1.00 10.38 C ATOM 3 C MET A 1 10.239 -7.473 -3.060 1.00 9.62 C ATOM 4 O MET A 1 9.349 -7.494 -3.904 1.00 9.62 O ATOM 5 CB MET A 1 11.855 -5.559 -2.908 1.00 13.77 C ATOM 6 CG MET A 1 11.691 -5.218 -1.443 1.00 16.29 C ATOM 7 SD MET A 1 12.405 -3.548 -1.059 1.00 17.17 S ATOM 8 CE MET A 1 10.842 -2.718 -0.725 1.00 16.11 C ATOM 0 H1 MET A 1 12.752 -6.554 -5.069 1.00 9.67 H new ATOM 0 H2 MET A 1 11.921 -8.032 -5.163 1.00 9.67 H new ATOM 0 H3 MET A 1 11.084 -6.571 -5.383 1.00 9.67 H new ATOM 0 HA MET A 1 12.247 -7.648 -2.856 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.881 -5.316 -3.185 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.205 -4.890 -3.472 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.633 -5.234 -1.179 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.183 -5.976 -0.833 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.037 -1.714 -0.347 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.261 -2.653 -1.645 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.281 -3.284 0.019 1.00 16.11 H new ATOM 20 N GLN A 2 9.948 -7.918 -1.810 1.00 9.27 N ATOM 21 CA GLN A 2 8.698 -8.536 -1.356 1.00 9.07 C ATOM 22 C GLN A 2 8.260 -7.857 -0.125 1.00 8.72 C ATOM 23 O GLN A 2 9.054 -7.787 0.799 1.00 8.22 O ATOM 24 CB GLN A 2 8.936 -10.065 -1.098 1.00 14.46 C ATOM 25 CG GLN A 2 7.694 -10.796 -0.481 1.00 17.01 C ATOM 26 CD GLN A 2 7.912 -12.285 -0.367 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.215 -12.815 0.708 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.028 -12.993 -1.529 1.00 19.49 N ATOM 0 H GLN A 2 10.629 -7.845 -1.054 1.00 9.27 H new ATOM 0 HA GLN A 2 7.922 -8.435 -2.115 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.201 -10.547 -2.039 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.788 -10.184 -0.428 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.484 -10.384 0.506 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.817 -10.604 -1.099 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.779 -12.559 -2.418 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.364 -13.956 -1.508 1.00 19.49 H new ATOM 37 N ILE A 3 7.015 -7.388 -0.052 1.00 5.87 N ATOM 38 CA ILE A 3 6.544 -6.690 1.070 1.00 5.07 C ATOM 39 C ILE A 3 5.107 -7.166 1.318 1.00 4.01 C ATOM 40 O ILE A 3 4.467 -7.672 0.408 1.00 4.61 O ATOM 41 CB ILE A 3 6.591 -5.161 0.905 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.552 -4.710 -0.153 1.00 4.72 C ATOM 43 CG2 ILE A 3 8.011 -4.599 0.716 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.448 -3.155 -0.264 1.00 10.83 C ATOM 0 H ILE A 3 6.324 -7.500 -0.794 1.00 5.87 H new ATOM 0 HA ILE A 3 7.194 -6.902 1.919 1.00 5.07 H new ATOM 0 HB ILE A 3 6.291 -4.705 1.848 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.824 -5.123 -1.124 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.575 -5.119 0.105 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.962 -3.516 0.607 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.620 -4.849 1.585 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.459 -5.034 -0.178 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.707 -2.893 -1.019 1.00 10.83 H new ATOM 0 HD12 ILE A 3 5.148 -2.741 0.699 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.417 -2.745 -0.549 1.00 10.83 H new ATOM 56 N PHE A 4 4.572 -6.944 2.517 1.00 4.55 N ATOM 57 CA PHE A 4 3.248 -7.494 2.990 1.00 4.68 C ATOM 58 C PHE A 4 2.292 -6.377 3.433 1.00 5.30 C ATOM 59 O PHE A 4 2.624 -5.328 3.943 1.00 5.58 O ATOM 60 CB PHE A 4 3.356 -8.453 4.235 1.00 4.83 C ATOM 61 CG PHE A 4 4.533 -9.418 4.118 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.576 -10.295 3.013 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.563 -9.353 5.074 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.669 -11.192 2.886 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.581 -10.336 4.983 1.00 10.61 C ATOM 66 CZ PHE A 4 6.672 -11.165 3.879 1.00 8.90 C ATOM 0 H PHE A 4 5.035 -6.369 3.221 1.00 4.55 H new ATOM 0 HA PHE A 4 2.882 -8.042 2.122 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.465 -7.858 5.142 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.431 -9.021 4.336 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.788 -10.284 2.274 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.578 -8.592 5.840 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.731 -11.876 2.053 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.295 -10.439 5.787 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.533 -11.808 3.774 1.00 8.90 H new ATOM 76 N VAL A 5 1.035 -6.580 3.165 1.00 4.44 N ATOM 77 CA VAL A 5 0.030 -5.541 3.420 1.00 3.87 C ATOM 78 C VAL A 5 -1.032 -6.137 4.273 1.00 4.93 C ATOM 79 O VAL A 5 -1.777 -7.021 3.867 1.00 6.84 O ATOM 80 CB VAL A 5 -0.591 -4.918 2.194 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.356 -3.712 2.570 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.559 -4.468 1.223 1.00 9.13 C ATOM 0 H VAL A 5 0.664 -7.445 2.771 1.00 4.44 H new ATOM 0 HA VAL A 5 0.552 -4.718 3.908 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.250 -5.646 1.721 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.800 -3.270 1.678 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.145 -3.985 3.271 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.688 -2.989 3.039 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.126 -4.015 0.331 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.196 -3.741 1.726 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.154 -5.335 0.937 1.00 9.13 H new ATOM 92 N LYS A 6 -1.079 -5.645 5.502 1.00 6.04 N ATOM 93 CA LYS A 6 -1.942 -6.137 6.550 1.00 6.12 C ATOM 94 C LYS A 6 -3.286 -5.443 6.710 1.00 6.57 C ATOM 95 O LYS A 6 -3.328 -4.209 6.793 1.00 5.76 O ATOM 96 CB LYS A 6 -1.244 -5.946 7.951 1.00 7.45 C ATOM 97 CG LYS A 6 -0.306 -7.220 8.191 1.00 11.12 C ATOM 98 CD LYS A 6 -1.148 -8.448 8.661 1.00 14.54 C ATOM 99 CE LYS A 6 -0.441 -9.387 9.629 1.00 18.84 C ATOM 100 NZ LYS A 6 0.347 -10.319 8.817 1.00 20.55 N ATOM 0 H LYS A 6 -0.494 -4.865 5.801 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.118 -7.170 6.249 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.657 -5.028 7.966 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.988 -5.862 8.743 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.222 -7.467 7.270 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.451 -6.984 8.939 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.060 -8.083 9.134 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.451 -9.018 7.783 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.202 -8.828 10.309 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.164 -9.925 10.243 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.613 -11.143 9.394 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.218 -10.634 8.003 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.207 -9.842 8.478 1.00 20.55 H new ATOM 114 N THR A 7 -4.394 -6.165 6.813 1.00 7.41 N ATOM 115 CA THR A 7 -5.740 -5.556 6.952 1.00 7.48 C ATOM 116 C THR A 7 -6.166 -5.494 8.384 1.00 8.75 C ATOM 117 O THR A 7 -5.845 -6.370 9.213 1.00 8.58 O ATOM 118 CB THR A 7 -6.886 -6.117 6.084 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.415 -7.421 6.477 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.275 -6.318 4.731 1.00 9.17 C ATOM 0 H THR A 7 -4.402 -7.185 6.804 1.00 7.41 H new ATOM 0 HA THR A 7 -5.576 -4.560 6.542 1.00 7.48 H new ATOM 0 HB THR A 7 -7.718 -5.417 6.160 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.233 -7.609 5.970 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.025 -6.717 4.048 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.910 -5.364 4.351 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.445 -7.020 4.807 1.00 9.17 H new ATOM 128 N LEU A 8 -7.046 -4.508 8.717 1.00 9.84 N ATOM 129 CA LEU A 8 -7.690 -4.345 10.034 1.00 14.15 C ATOM 130 C LEU A 8 -8.405 -5.566 10.510 1.00 17.37 C ATOM 131 O LEU A 8 -8.396 -5.770 11.710 1.00 17.01 O ATOM 132 CB LEU A 8 -8.614 -3.080 9.812 1.00 16.63 C ATOM 133 CG LEU A 8 -9.504 -2.636 10.986 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.590 -2.274 12.131 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.432 -1.520 10.509 1.00 18.59 C ATOM 0 H LEU A 8 -7.329 -3.789 8.051 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.978 -4.198 10.846 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -7.975 -2.241 9.538 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.260 -3.281 8.957 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.167 -3.420 11.350 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.186 -1.953 12.985 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.995 -3.143 12.410 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -7.928 -1.464 11.826 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.068 -1.198 11.334 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.837 -0.677 10.159 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.055 -1.888 9.694 1.00 18.59 H new ATOM 147 N THR A 9 -9.036 -6.436 9.693 1.00 18.33 N ATOM 148 CA THR A 9 -9.639 -7.669 10.206 1.00 19.24 C ATOM 149 C THR A 9 -8.701 -8.766 9.993 1.00 19.48 C ATOM 150 O THR A 9 -9.017 -9.929 10.213 1.00 23.14 O ATOM 151 CB THR A 9 -10.990 -8.127 9.584 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.960 -8.428 8.206 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.991 -6.974 9.685 1.00 19.70 C ATOM 0 H THR A 9 -9.137 -6.303 8.687 1.00 18.33 H new ATOM 0 HA THR A 9 -9.856 -7.431 11.247 1.00 19.24 H new ATOM 0 HB THR A 9 -11.245 -9.031 10.138 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.853 -8.706 7.912 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.944 -7.280 9.253 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.136 -6.709 10.732 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.607 -6.110 9.142 1.00 19.70 H new ATOM 161 N GLY A 10 -7.462 -8.539 9.610 1.00 19.43 N ATOM 162 CA GLY A 10 -6.394 -9.460 9.830 1.00 18.74 C ATOM 163 C GLY A 10 -6.185 -10.449 8.702 1.00 17.62 C ATOM 164 O GLY A 10 -5.938 -11.641 8.867 1.00 19.74 O ATOM 0 H GLY A 10 -7.175 -7.687 9.128 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.472 -8.900 9.983 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.588 -10.011 10.750 1.00 18.74 H new ATOM 168 N LYS A 11 -6.319 -9.863 7.491 1.00 13.56 N ATOM 169 CA LYS A 11 -5.896 -10.526 6.273 1.00 11.91 C ATOM 170 C LYS A 11 -4.503 -9.993 5.890 1.00 10.18 C ATOM 171 O LYS A 11 -4.189 -8.876 6.352 1.00 9.10 O ATOM 172 CB LYS A 11 -7.051 -10.249 5.174 1.00 13.43 C ATOM 173 CG LYS A 11 -6.874 -11.118 3.917 1.00 16.69 C ATOM 174 CD LYS A 11 -8.136 -11.139 3.042 1.00 17.92 C ATOM 175 CE LYS A 11 -7.865 -11.636 1.576 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.107 -10.589 0.818 1.00 21.93 N ATOM 0 H LYS A 11 -6.717 -8.935 7.349 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.784 -11.606 6.370 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.027 -10.447 5.617 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.037 -9.196 4.891 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -6.035 -10.741 3.332 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.623 -12.136 4.214 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.881 -11.785 3.506 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.562 -10.136 3.006 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.297 -12.566 1.597 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -8.809 -11.850 1.074 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.663 -10.287 -0.007 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -6.933 -9.771 1.436 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -6.198 -10.981 0.499 1.00 21.93 H new ATOM 190 N THR A 12 -3.618 -10.824 5.336 1.00 9.63 N ATOM 191 CA THR A 12 -2.266 -10.493 4.930 1.00 9.85 C ATOM 192 C THR A 12 -2.125 -10.702 3.501 1.00 11.66 C ATOM 193 O THR A 12 -2.387 -11.784 3.001 1.00 12.33 O ATOM 194 CB THR A 12 -1.088 -11.230 5.572 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.337 -11.335 6.934 1.00 10.91 O ATOM 196 CG2 THR A 12 0.247 -10.466 5.413 1.00 9.63 C ATOM 0 H THR A 12 -3.847 -11.801 5.151 1.00 9.63 H new ATOM 0 HA THR A 12 -2.187 -9.462 5.275 1.00 9.85 H new ATOM 0 HB THR A 12 -0.996 -12.198 5.079 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.917 -12.149 7.282 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.049 -11.033 5.886 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.469 -10.338 4.354 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.165 -9.488 5.887 1.00 9.63 H new ATOM 204 N ILE A 13 -1.699 -9.668 2.759 1.00 10.42 N ATOM 205 CA ILE A 13 -1.611 -9.659 1.322 1.00 11.84 C ATOM 206 C ILE A 13 -0.123 -9.698 0.932 1.00 10.55 C ATOM 207 O ILE A 13 0.637 -8.710 1.191 1.00 11.92 O ATOM 208 CB ILE A 13 -2.247 -8.458 0.600 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.735 -8.378 1.016 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.126 -8.523 -0.901 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.423 -7.061 0.744 1.00 16.46 C ATOM 0 H ILE A 13 -1.398 -8.788 3.178 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.184 -10.529 1.002 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.703 -7.562 0.899 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.281 -9.166 0.497 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.807 -8.590 2.083 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.596 -7.644 -1.342 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.073 -8.550 -1.180 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.621 -9.422 -1.267 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.460 -7.117 1.075 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.912 -6.265 1.286 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.394 -6.849 -0.325 1.00 16.46 H new ATOM 223 N THR A 14 0.389 -10.717 0.231 1.00 9.39 N ATOM 224 CA THR A 14 1.817 -10.732 -0.107 1.00 9.63 C ATOM 225 C THR A 14 2.066 -10.134 -1.527 1.00 11.20 C ATOM 226 O THR A 14 1.456 -10.545 -2.485 1.00 11.63 O ATOM 227 CB THR A 14 2.478 -12.148 -0.042 1.00 10.38 C ATOM 228 OG1 THR A 14 2.448 -12.582 1.328 1.00 16.30 O ATOM 229 CG2 THR A 14 3.932 -12.083 -0.517 1.00 11.66 C ATOM 0 H THR A 14 -0.145 -11.519 -0.104 1.00 9.39 H new ATOM 0 HA THR A 14 2.287 -10.116 0.660 1.00 9.63 H new ATOM 0 HB THR A 14 1.936 -12.840 -0.686 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.102 -12.070 1.848 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.376 -13.077 -0.465 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.963 -11.725 -1.546 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.493 -11.401 0.122 1.00 11.66 H new ATOM 237 N LEU A 15 2.969 -9.154 -1.598 1.00 8.29 N ATOM 238 CA LEU A 15 3.217 -8.442 -2.836 1.00 9.03 C ATOM 239 C LEU A 15 4.703 -8.447 -3.141 1.00 8.59 C ATOM 240 O LEU A 15 5.548 -8.198 -2.294 1.00 7.79 O ATOM 241 CB LEU A 15 2.815 -6.900 -2.631 1.00 11.08 C ATOM 242 CG LEU A 15 1.395 -6.463 -2.248 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.223 -4.951 -2.315 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.264 -7.118 -3.154 1.00 15.27 C ATOM 0 H LEU A 15 3.536 -8.842 -0.810 1.00 8.29 H new ATOM 0 HA LEU A 15 2.646 -8.917 -3.634 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.481 -6.503 -1.865 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.059 -6.388 -3.562 1.00 11.08 H new ATOM 0 HG LEU A 15 1.275 -6.814 -1.223 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.203 -4.688 -2.036 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.922 -4.475 -1.627 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.422 -4.607 -3.330 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.714 -6.765 -2.827 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.423 -6.836 -4.195 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.307 -8.203 -3.062 1.00 15.27 H new ATOM 256 N GLU A 16 5.034 -8.602 -4.425 1.00 11.04 N ATOM 257 CA GLU A 16 6.363 -8.465 -5.015 1.00 11.50 C ATOM 258 C GLU A 16 6.374 -7.123 -5.695 1.00 10.13 C ATOM 259 O GLU A 16 5.393 -6.712 -6.387 1.00 9.83 O ATOM 260 CB GLU A 16 6.688 -9.630 -5.957 1.00 17.22 C ATOM 261 CG GLU A 16 8.043 -9.641 -6.584 1.00 23.33 C ATOM 262 CD GLU A 16 8.300 -10.951 -7.240 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.644 -11.932 -6.498 1.00 28.86 O ATOM 264 OE2 GLU A 16 8.151 -11.134 -8.486 1.00 28.90 O ATOM 0 H GLU A 16 4.332 -8.843 -5.125 1.00 11.04 H new ATOM 0 HA GLU A 16 7.149 -8.509 -4.261 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.565 -10.559 -5.400 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.946 -9.636 -6.755 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.118 -8.839 -7.318 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.803 -9.451 -5.826 1.00 23.33 H new ATOM 271 N VAL A 17 7.464 -6.323 -5.409 1.00 8.99 N ATOM 272 CA VAL A 17 7.512 -4.886 -5.539 1.00 8.85 C ATOM 273 C VAL A 17 8.990 -4.492 -5.844 1.00 8.04 C ATOM 274 O VAL A 17 9.924 -5.294 -5.567 1.00 8.99 O ATOM 275 CB VAL A 17 6.887 -4.086 -4.414 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.402 -4.323 -4.245 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.680 -4.448 -3.116 1.00 10.54 C ATOM 0 H VAL A 17 8.344 -6.713 -5.073 1.00 8.99 H new ATOM 0 HA VAL A 17 6.860 -4.607 -6.367 1.00 8.85 H new ATOM 0 HB VAL A 17 6.959 -3.023 -4.645 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.028 -3.715 -3.421 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.883 -4.048 -5.163 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.224 -5.376 -4.029 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.268 -3.896 -2.272 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.597 -5.518 -2.925 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.729 -4.183 -3.245 1.00 10.54 H new ATOM 287 N GLU A 18 9.279 -3.277 -6.316 1.00 7.29 N ATOM 288 CA GLU A 18 10.624 -2.771 -6.503 1.00 7.08 C ATOM 289 C GLU A 18 10.703 -1.403 -5.936 1.00 6.45 C ATOM 290 O GLU A 18 9.705 -0.670 -6.102 1.00 5.28 O ATOM 291 CB GLU A 18 10.985 -2.715 -8.000 1.00 10.28 C ATOM 292 CG GLU A 18 10.865 -4.077 -8.696 1.00 12.65 C ATOM 293 CD GLU A 18 11.201 -4.027 -10.149 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.332 -3.670 -10.498 1.00 18.17 O ATOM 295 OE2 GLU A 18 10.392 -4.326 -11.030 1.00 14.33 O ATOM 0 H GLU A 18 8.558 -2.607 -6.583 1.00 7.29 H new ATOM 0 HA GLU A 18 11.324 -3.438 -6.000 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.332 -1.999 -8.499 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.005 -2.346 -8.109 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.525 -4.790 -8.202 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.848 -4.450 -8.578 1.00 12.65 H new ATOM 302 N PRO A 19 11.788 -0.967 -5.278 1.00 7.24 N ATOM 303 CA PRO A 19 11.955 0.371 -4.714 1.00 7.07 C ATOM 304 C PRO A 19 11.400 1.604 -5.483 1.00 6.65 C ATOM 305 O PRO A 19 10.885 2.524 -4.801 1.00 6.37 O ATOM 306 CB PRO A 19 13.392 0.457 -4.350 1.00 7.61 C ATOM 307 CG PRO A 19 13.907 -0.942 -4.249 1.00 8.16 C ATOM 308 CD PRO A 19 13.012 -1.721 -5.220 1.00 7.49 C ATOM 0 HA PRO A 19 11.286 0.458 -3.858 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.947 1.018 -5.103 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.518 0.983 -3.404 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.958 -1.005 -4.532 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.828 -1.327 -3.232 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.473 -1.802 -6.204 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.835 -2.737 -4.866 1.00 7.49 H new ATOM 316 N SER A 20 11.562 1.625 -6.795 1.00 6.80 N ATOM 317 CA SER A 20 11.048 2.677 -7.682 1.00 6.28 C ATOM 318 C SER A 20 9.597 2.826 -7.613 1.00 8.45 C ATOM 319 O SER A 20 9.047 3.862 -7.897 1.00 7.26 O ATOM 320 CB SER A 20 11.488 2.403 -9.235 1.00 8.57 C ATOM 321 OG SER A 20 11.045 3.449 -10.096 1.00 11.13 O ATOM 0 H SER A 20 12.068 0.894 -7.295 1.00 6.80 H new ATOM 0 HA SER A 20 11.494 3.607 -7.328 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.573 2.314 -9.297 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.071 1.453 -9.570 1.00 8.57 H new ATOM 0 HG SER A 20 11.325 3.256 -11.015 1.00 11.13 H new ATOM 327 N ASP A 21 8.776 1.808 -7.378 1.00 7.50 N ATOM 328 CA ASP A 21 7.303 1.881 -7.408 1.00 7.70 C ATOM 329 C ASP A 21 6.607 2.938 -6.582 1.00 7.08 C ATOM 330 O ASP A 21 6.893 3.044 -5.373 1.00 8.11 O ATOM 331 CB ASP A 21 6.705 0.441 -7.070 1.00 11.00 C ATOM 332 CG ASP A 21 7.006 -0.660 -8.066 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.053 -0.411 -9.303 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.924 -1.866 -7.714 1.00 14.36 O ATOM 0 H ASP A 21 9.120 0.874 -7.153 1.00 7.50 H new ATOM 0 HA ASP A 21 7.090 2.211 -8.425 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.083 0.133 -6.095 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.623 0.533 -6.978 1.00 11.00 H new ATOM 339 N THR A 22 5.709 3.668 -7.158 1.00 5.37 N ATOM 340 CA THR A 22 4.905 4.722 -6.542 1.00 6.01 C ATOM 341 C THR A 22 3.831 3.988 -5.713 1.00 8.01 C ATOM 342 O THR A 22 3.463 2.866 -6.057 1.00 8.11 O ATOM 343 CB THR A 22 4.122 5.709 -7.418 1.00 8.92 C ATOM 344 OG1 THR A 22 3.434 5.123 -8.474 1.00 10.22 O ATOM 345 CG2 THR A 22 5.223 6.659 -8.015 1.00 9.65 C ATOM 0 H THR A 22 5.487 3.550 -8.146 1.00 5.37 H new ATOM 0 HA THR A 22 5.641 5.343 -6.032 1.00 6.01 H new ATOM 0 HB THR A 22 3.360 6.199 -6.812 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.428 5.734 -9.240 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.752 7.402 -8.659 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.748 7.163 -7.203 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.933 6.072 -8.597 1.00 9.65 H new ATOM 353 N ILE A 23 3.298 4.536 -4.671 1.00 8.32 N ATOM 354 CA ILE A 23 2.263 3.983 -3.761 1.00 9.92 C ATOM 355 C ILE A 23 0.905 3.798 -4.499 1.00 10.01 C ATOM 356 O ILE A 23 0.186 2.835 -4.303 1.00 8.71 O ATOM 357 CB ILE A 23 2.024 4.894 -2.545 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.356 5.240 -1.790 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.008 4.185 -1.540 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.213 4.039 -1.309 1.00 12.30 C ATOM 0 H ILE A 23 3.581 5.472 -4.379 1.00 8.32 H new ATOM 0 HA ILE A 23 2.640 3.018 -3.423 1.00 9.92 H new ATOM 0 HB ILE A 23 1.603 5.830 -2.912 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.970 5.856 -2.447 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.107 5.851 -0.922 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.839 4.831 -0.678 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.061 4.002 -2.048 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.429 3.237 -1.206 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.105 4.408 -0.803 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.630 3.429 -0.619 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.507 3.435 -2.167 1.00 12.30 H new ATOM 372 N GLU A 24 0.545 4.720 -5.420 1.00 9.54 N ATOM 373 CA GLU A 24 -0.498 4.545 -6.372 1.00 11.81 C ATOM 374 C GLU A 24 -0.470 3.235 -7.155 1.00 11.14 C ATOM 375 O GLU A 24 -1.466 2.525 -7.318 1.00 10.62 O ATOM 376 CB GLU A 24 -0.337 5.693 -7.423 1.00 19.24 C ATOM 377 CG GLU A 24 -1.535 5.950 -8.397 1.00 27.76 C ATOM 378 CD GLU A 24 -1.526 7.345 -9.025 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.396 7.891 -9.288 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.631 7.944 -9.121 1.00 34.80 O ATOM 0 H GLU A 24 1.008 5.626 -5.497 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.431 4.547 -5.809 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.137 6.619 -6.883 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.546 5.478 -8.025 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.514 5.203 -9.191 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.470 5.811 -7.854 1.00 27.76 H new ATOM 387 N ASN A 25 0.744 2.829 -7.625 1.00 9.43 N ATOM 388 CA ASN A 25 0.974 1.582 -8.353 1.00 10.96 C ATOM 389 C ASN A 25 0.978 0.312 -7.493 1.00 9.68 C ATOM 390 O ASN A 25 0.691 -0.867 -7.867 1.00 9.33 O ATOM 391 CB ASN A 25 2.359 1.675 -9.066 1.00 16.78 C ATOM 392 CG ASN A 25 2.016 2.290 -10.395 1.00 22.31 C ATOM 393 OD1 ASN A 25 1.314 1.614 -11.215 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.380 3.558 -10.652 1.00 24.70 N ATOM 0 H ASN A 25 1.593 3.380 -7.498 1.00 9.43 H new ATOM 0 HA ASN A 25 0.135 1.485 -9.042 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.061 2.292 -8.505 1.00 16.78 H new ATOM 0 HB3 ASN A 25 2.820 0.694 -9.182 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.094 4.004 -11.523 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.943 4.074 -9.976 1.00 24.70 H new ATOM 401 N VAL A 26 1.137 0.474 -6.173 1.00 6.52 N ATOM 402 CA VAL A 26 0.920 -0.594 -5.208 1.00 5.53 C ATOM 403 C VAL A 26 -0.539 -0.902 -4.979 1.00 4.42 C ATOM 404 O VAL A 26 -0.952 -2.048 -5.102 1.00 3.40 O ATOM 405 CB VAL A 26 1.584 -0.221 -3.888 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.361 -1.367 -2.819 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.058 -0.033 -4.033 1.00 8.12 C ATOM 0 H VAL A 26 1.421 1.357 -5.750 1.00 6.52 H new ATOM 0 HA VAL A 26 1.366 -1.498 -5.622 1.00 5.53 H new ATOM 0 HB VAL A 26 1.128 0.716 -3.568 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.840 -1.088 -1.881 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.293 -1.507 -2.653 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.796 -2.297 -3.186 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.488 0.232 -3.067 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.510 -0.959 -4.390 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.254 0.766 -4.748 1.00 8.12 H new ATOM 417 N LYS A 27 -1.304 0.151 -4.807 1.00 2.64 N ATOM 418 CA LYS A 27 -2.754 0.059 -4.722 1.00 4.14 C ATOM 419 C LYS A 27 -3.362 -0.511 -5.999 1.00 5.58 C ATOM 420 O LYS A 27 -4.248 -1.346 -6.070 1.00 4.11 O ATOM 421 CB LYS A 27 -3.413 1.409 -4.319 1.00 3.97 C ATOM 422 CG LYS A 27 -2.832 2.081 -3.082 1.00 7.45 C ATOM 423 CD LYS A 27 -2.967 3.580 -3.178 1.00 9.02 C ATOM 424 CE LYS A 27 -4.320 4.165 -2.730 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.623 5.298 -3.659 1.00 15.47 N ATOM 0 H LYS A 27 -0.943 1.101 -4.721 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.973 -0.644 -3.919 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.329 2.099 -5.159 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.477 1.238 -4.152 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.346 1.721 -2.191 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.781 1.811 -2.975 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.180 4.035 -2.577 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.790 3.876 -4.212 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -5.103 3.408 -2.773 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -4.270 4.513 -1.698 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -5.644 5.496 -3.644 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.101 6.145 -3.355 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.335 5.042 -4.625 1.00 15.47 H new ATOM 439 N ALA A 28 -2.735 -0.179 -7.182 1.00 6.61 N ATOM 440 CA ALA A 28 -3.044 -0.870 -8.426 1.00 7.74 C ATOM 441 C ALA A 28 -2.652 -2.357 -8.441 1.00 9.17 C ATOM 442 O ALA A 28 -3.422 -3.199 -8.927 1.00 11.45 O ATOM 443 CB ALA A 28 -2.364 -0.140 -9.592 1.00 7.68 C ATOM 0 H ALA A 28 -2.030 0.553 -7.269 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.129 -0.850 -8.527 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.592 -0.654 -10.526 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.731 0.885 -9.643 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.285 -0.132 -9.437 1.00 7.68 H new ATOM 449 N LYS A 29 -1.554 -2.758 -7.847 1.00 8.96 N ATOM 450 CA LYS A 29 -1.277 -4.173 -7.710 1.00 7.90 C ATOM 451 C LYS A 29 -2.233 -4.870 -6.772 1.00 6.92 C ATOM 452 O LYS A 29 -2.632 -5.986 -7.002 1.00 6.87 O ATOM 453 CB LYS A 29 0.092 -4.278 -7.173 1.00 10.28 C ATOM 454 CG LYS A 29 0.611 -5.745 -7.314 1.00 14.94 C ATOM 455 CD LYS A 29 2.124 -5.780 -7.224 1.00 19.69 C ATOM 456 CE LYS A 29 2.775 -5.651 -8.645 1.00 22.63 C ATOM 457 NZ LYS A 29 4.235 -5.243 -8.580 1.00 24.98 N ATOM 0 H LYS A 29 -0.845 -2.138 -7.455 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.390 -4.657 -8.680 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.754 -3.596 -7.707 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.104 -3.978 -6.125 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.179 -6.367 -6.530 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.287 -6.162 -8.267 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.473 -4.968 -6.585 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.443 -6.712 -6.757 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.690 -6.604 -9.168 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.221 -4.916 -9.229 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.701 -5.478 -9.479 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.302 -4.219 -8.412 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.704 -5.752 -7.804 1.00 24.98 H new ATOM 471 N ILE A 30 -2.690 -4.212 -5.693 1.00 4.57 N ATOM 472 CA ILE A 30 -3.768 -4.710 -4.820 1.00 5.58 C ATOM 473 C ILE A 30 -5.091 -4.860 -5.632 1.00 7.26 C ATOM 474 O ILE A 30 -5.724 -5.922 -5.476 1.00 9.46 O ATOM 475 CB ILE A 30 -3.982 -3.964 -3.535 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.683 -4.028 -2.711 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.234 -4.398 -2.779 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.537 -3.206 -1.396 1.00 2.00 C ATOM 0 H ILE A 30 -2.317 -3.309 -5.399 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.425 -5.687 -4.480 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.192 -2.918 -3.757 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.516 -5.074 -2.456 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.869 -3.726 -3.370 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.325 -3.817 -1.861 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.112 -4.230 -3.403 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.161 -5.457 -2.532 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.553 -3.384 -0.963 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.650 -2.144 -1.616 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.306 -3.513 -0.688 1.00 2.00 H new ATOM 490 N GLN A 31 -5.546 -3.906 -6.537 1.00 7.06 N ATOM 491 CA GLN A 31 -6.671 -4.175 -7.442 1.00 8.67 C ATOM 492 C GLN A 31 -6.519 -5.368 -8.350 1.00 10.90 C ATOM 493 O GLN A 31 -7.482 -6.085 -8.710 1.00 9.63 O ATOM 494 CB GLN A 31 -7.043 -2.917 -8.352 1.00 9.12 C ATOM 495 CG GLN A 31 -8.311 -3.175 -9.232 1.00 10.76 C ATOM 496 CD GLN A 31 -8.850 -1.928 -9.940 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.992 -1.649 -9.916 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.936 -1.304 -10.721 1.00 14.76 N ATOM 0 H GLN A 31 -5.141 -2.975 -6.634 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.472 -4.402 -6.739 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -7.216 -2.049 -7.715 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.198 -2.676 -8.997 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.072 -3.929 -9.982 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.098 -3.590 -8.602 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.959 -1.595 -10.694 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.225 -0.543 -11.336 1.00 14.76 H new ATOM 507 N ASP A 32 -5.273 -5.609 -8.775 1.00 10.93 N ATOM 508 CA ASP A 32 -4.897 -6.812 -9.486 1.00 14.01 C ATOM 509 C ASP A 32 -5.056 -8.085 -8.733 1.00 14.04 C ATOM 510 O ASP A 32 -5.406 -9.135 -9.279 1.00 13.39 O ATOM 511 CB ASP A 32 -3.437 -6.535 -9.902 1.00 18.01 C ATOM 512 CG ASP A 32 -2.956 -7.361 -11.100 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.125 -6.966 -12.248 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.269 -8.422 -10.907 1.00 26.29 O ATOM 0 H ASP A 32 -4.499 -4.961 -8.628 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.567 -6.991 -10.327 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.334 -5.476 -10.140 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.785 -6.735 -9.052 1.00 18.01 H new ATOM 519 N LYS A 33 -4.699 -8.117 -7.442 1.00 14.22 N ATOM 520 CA LYS A 33 -4.893 -9.310 -6.638 1.00 14.00 C ATOM 521 C LYS A 33 -6.368 -9.533 -6.263 1.00 12.37 C ATOM 522 O LYS A 33 -6.986 -10.602 -6.349 1.00 12.17 O ATOM 523 CB LYS A 33 -4.137 -9.163 -5.279 1.00 18.62 C ATOM 524 CG LYS A 33 -2.654 -8.925 -5.203 1.00 24.00 C ATOM 525 CD LYS A 33 -1.875 -10.224 -5.367 1.00 27.61 C ATOM 526 CE LYS A 33 -0.372 -10.044 -5.252 1.00 27.64 C ATOM 527 NZ LYS A 33 0.285 -11.355 -5.417 1.00 30.06 N ATOM 0 H LYS A 33 -4.278 -7.332 -6.944 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.525 -10.140 -7.241 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.613 -8.341 -4.744 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.337 -10.071 -4.711 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.357 -8.220 -5.979 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.406 -8.468 -4.245 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.207 -10.936 -4.611 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.108 -10.659 -6.339 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.017 -9.347 -6.012 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.118 -9.615 -4.283 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 1.316 -11.239 -5.339 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.047 -12.005 -4.676 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 0.050 -11.746 -6.352 1.00 30.06 H new ATOM 541 N GLU A 34 -6.943 -8.431 -5.736 1.00 10.11 N ATOM 542 CA GLU A 34 -8.064 -8.449 -4.776 1.00 10.07 C ATOM 543 C GLU A 34 -9.311 -7.643 -5.334 1.00 9.32 C ATOM 544 O GLU A 34 -10.334 -7.575 -4.631 1.00 11.61 O ATOM 545 CB GLU A 34 -7.697 -7.955 -3.360 1.00 14.77 C ATOM 546 CG GLU A 34 -6.594 -8.774 -2.642 1.00 18.75 C ATOM 547 CD GLU A 34 -7.014 -10.179 -2.423 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.954 -10.434 -1.650 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.374 -11.089 -2.906 1.00 25.19 O ATOM 0 H GLU A 34 -6.635 -7.488 -5.971 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.328 -9.501 -4.669 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.371 -6.917 -3.428 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.596 -7.967 -2.744 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.681 -8.755 -3.236 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.361 -8.310 -1.684 1.00 18.75 H new ATOM 556 N GLY A 35 -9.263 -7.066 -6.583 1.00 7.22 N ATOM 557 CA GLY A 35 -10.441 -6.375 -7.204 1.00 6.29 C ATOM 558 C GLY A 35 -10.787 -5.048 -6.547 1.00 6.93 C ATOM 559 O GLY A 35 -11.693 -4.397 -7.024 1.00 7.41 O ATOM 0 H GLY A 35 -8.429 -7.068 -7.170 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.235 -6.204 -8.261 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.308 -7.034 -7.150 1.00 6.29 H new ATOM 563 N ILE A 36 -10.076 -4.596 -5.499 1.00 5.86 N ATOM 564 CA ILE A 36 -10.440 -3.378 -4.741 1.00 6.07 C ATOM 565 C ILE A 36 -9.980 -2.143 -5.549 1.00 6.36 C ATOM 566 O ILE A 36 -8.747 -1.951 -5.713 1.00 6.18 O ATOM 567 CB ILE A 36 -9.755 -3.408 -3.376 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.207 -4.555 -2.479 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.979 -2.097 -2.534 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.253 -4.723 -1.278 1.00 9.49 C ATOM 0 H ILE A 36 -9.236 -5.060 -5.152 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.518 -3.331 -4.588 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.706 -3.526 -3.648 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.219 -4.365 -2.121 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.241 -5.480 -3.054 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.465 -2.187 -1.577 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.582 -1.241 -3.080 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.046 -1.953 -2.361 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.597 -5.547 -0.653 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.247 -4.936 -1.639 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.241 -3.804 -0.692 1.00 9.49 H new ATOM 582 N PRO A 37 -10.870 -1.215 -6.006 1.00 8.65 N ATOM 583 CA PRO A 37 -10.406 -0.062 -6.789 1.00 9.18 C ATOM 584 C PRO A 37 -9.480 0.862 -6.021 1.00 9.85 C ATOM 585 O PRO A 37 -9.866 1.144 -4.886 1.00 8.51 O ATOM 586 CB PRO A 37 -11.718 0.693 -7.210 1.00 11.42 C ATOM 587 CG PRO A 37 -12.726 -0.510 -7.253 1.00 9.27 C ATOM 588 CD PRO A 37 -12.335 -1.380 -6.104 1.00 8.33 C ATOM 0 HA PRO A 37 -9.811 -0.398 -7.638 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -12.010 1.455 -6.487 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.621 1.190 -8.175 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.756 -0.166 -7.156 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.658 -1.049 -8.198 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.833 -1.073 -5.184 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.608 -2.420 -6.281 1.00 8.33 H new ATOM 596 N PRO A 38 -8.305 1.361 -6.529 1.00 8.71 N ATOM 597 CA PRO A 38 -7.320 2.091 -5.719 1.00 9.08 C ATOM 598 C PRO A 38 -7.747 3.377 -5.035 1.00 9.28 C ATOM 599 O PRO A 38 -7.058 3.853 -4.155 1.00 6.50 O ATOM 600 CB PRO A 38 -6.176 2.307 -6.747 1.00 10.31 C ATOM 601 CG PRO A 38 -6.365 1.231 -7.734 1.00 10.81 C ATOM 602 CD PRO A 38 -7.821 1.039 -7.876 1.00 12.00 C ATOM 0 HA PRO A 38 -7.068 1.518 -4.827 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.241 3.290 -7.213 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.197 2.243 -6.272 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.915 1.499 -8.690 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.884 0.311 -7.401 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.248 1.699 -8.631 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.071 0.019 -8.166 1.00 12.00 H new ATOM 610 N ASP A 39 -8.875 4.010 -5.410 1.00 11.20 N ATOM 611 CA ASP A 39 -9.417 5.271 -4.778 1.00 14.96 C ATOM 612 C ASP A 39 -10.329 4.825 -3.638 1.00 13.99 C ATOM 613 O ASP A 39 -10.893 5.676 -2.953 1.00 13.75 O ATOM 614 CB ASP A 39 -10.085 6.266 -5.737 1.00 24.16 C ATOM 615 CG ASP A 39 -9.222 6.839 -6.806 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.285 7.646 -6.517 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.385 6.376 -7.959 1.00 34.22 O ATOM 0 H ASP A 39 -9.460 3.669 -6.173 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.580 5.865 -4.410 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.930 5.768 -6.211 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.490 7.089 -5.148 1.00 24.16 H new ATOM 622 N GLN A 40 -10.388 3.519 -3.305 1.00 11.60 N ATOM 623 CA GLN A 40 -11.120 3.058 -2.225 1.00 10.76 C ATOM 624 C GLN A 40 -10.146 2.513 -1.212 1.00 8.01 C ATOM 625 O GLN A 40 -10.569 1.841 -0.277 1.00 8.96 O ATOM 626 CB GLN A 40 -12.260 2.045 -2.625 1.00 11.14 C ATOM 627 CG GLN A 40 -13.462 2.678 -3.347 1.00 14.85 C ATOM 628 CD GLN A 40 -14.549 1.648 -3.486 1.00 16.11 C ATOM 629 OE1 GLN A 40 -15.044 1.088 -2.502 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.972 1.378 -4.803 1.00 18.16 N ATOM 0 H GLN A 40 -9.902 2.785 -3.820 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.676 3.883 -1.780 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.833 1.275 -3.267 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.617 1.547 -1.723 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.828 3.538 -2.786 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.162 3.043 -4.329 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.537 1.863 -5.588 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.713 0.698 -4.971 1.00 18.16 H new ATOM 639 N GLN A 41 -8.852 2.784 -1.342 1.00 6.52 N ATOM 640 CA GLN A 41 -7.743 2.265 -0.598 1.00 3.87 C ATOM 641 C GLN A 41 -6.915 3.411 -0.103 1.00 4.79 C ATOM 642 O GLN A 41 -6.782 4.476 -0.798 1.00 6.34 O ATOM 643 CB GLN A 41 -6.783 1.427 -1.518 1.00 4.20 C ATOM 644 CG GLN A 41 -7.353 0.171 -2.095 1.00 3.20 C ATOM 645 CD GLN A 41 -6.281 -0.626 -2.750 1.00 4.89 C ATOM 646 OE1 GLN A 41 -5.369 -1.044 -2.060 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.392 -1.012 -4.051 1.00 7.13 N ATOM 0 H GLN A 41 -8.536 3.445 -2.051 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.147 1.649 0.205 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.454 2.063 -2.340 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.896 1.167 -0.941 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.825 -0.418 -1.308 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.130 0.415 -2.820 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.158 -0.659 -4.624 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.709 -1.655 -4.452 1.00 7.13 H new ATOM 656 N ARG A 42 -6.362 3.227 1.079 1.00 5.73 N ATOM 657 CA ARG A 42 -5.268 4.010 1.571 1.00 6.97 C ATOM 658 C ARG A 42 -4.280 3.019 2.222 1.00 7.15 C ATOM 659 O ARG A 42 -4.670 1.891 2.529 1.00 7.33 O ATOM 660 CB ARG A 42 -5.772 5.064 2.603 1.00 13.23 C ATOM 661 CG ARG A 42 -6.430 6.243 1.947 1.00 21.27 C ATOM 662 CD ARG A 42 -6.926 7.119 3.092 1.00 26.14 C ATOM 663 NE ARG A 42 -7.514 8.345 2.555 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.581 9.054 3.054 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.547 8.423 3.753 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.839 10.241 2.583 1.00 36.39 N ATOM 0 H ARG A 42 -6.675 2.509 1.733 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.783 4.566 0.768 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.479 4.591 3.285 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.931 5.410 3.204 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.726 6.784 1.315 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.255 5.927 1.308 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.665 6.578 3.683 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.100 7.363 3.760 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.081 8.719 1.710 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.487 7.417 3.912 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.337 8.952 4.122 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.251 10.637 1.850 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.629 10.774 2.948 1.00 36.39 H new ATOM 680 N LEU A 43 -3.015 3.423 2.487 1.00 4.65 N ATOM 681 CA LEU A 43 -1.974 2.614 3.086 1.00 3.51 C ATOM 682 C LEU A 43 -1.224 3.343 4.181 1.00 5.56 C ATOM 683 O LEU A 43 -1.181 4.556 4.198 1.00 4.19 O ATOM 684 CB LEU A 43 -0.945 2.166 2.008 1.00 3.74 C ATOM 685 CG LEU A 43 -1.573 1.314 0.862 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.480 1.047 -0.200 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.091 -0.029 1.344 1.00 6.41 C ATOM 0 H LEU A 43 -2.697 4.368 2.272 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.476 1.752 3.525 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.475 3.050 1.577 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.156 1.588 2.489 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.416 1.876 0.460 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.899 0.452 -1.011 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.118 1.996 -0.596 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.347 0.505 0.258 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.517 -0.578 0.504 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.270 -0.603 1.774 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.859 0.128 2.101 1.00 6.41 H new ATOM 699 N ILE A 44 -0.786 2.619 5.210 1.00 4.58 N ATOM 700 CA ILE A 44 -0.020 3.115 6.330 1.00 5.55 C ATOM 701 C ILE A 44 1.197 2.189 6.509 1.00 5.46 C ATOM 702 O ILE A 44 1.039 0.961 6.439 1.00 6.04 O ATOM 703 CB ILE A 44 -0.828 3.048 7.660 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.006 3.997 7.565 1.00 10.31 C ATOM 705 CG2 ILE A 44 0.052 3.535 8.878 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.877 3.805 8.921 1.00 13.90 C ATOM 0 H ILE A 44 -0.971 1.618 5.279 1.00 4.58 H new ATOM 0 HA ILE A 44 0.251 4.151 6.126 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.143 2.016 7.814 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.665 5.028 7.468 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.609 3.777 6.684 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.534 3.479 9.795 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.931 2.897 8.970 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.367 4.565 8.711 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.739 4.471 8.897 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.218 2.772 8.991 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.259 4.042 9.787 1.00 13.90 H new ATOM 718 N PHE A 45 2.402 2.804 6.728 1.00 6.75 N ATOM 719 CA PHE A 45 3.609 2.048 7.059 1.00 4.70 C ATOM 720 C PHE A 45 4.139 2.588 8.312 1.00 6.34 C ATOM 721 O PHE A 45 4.436 3.765 8.361 1.00 5.45 O ATOM 722 CB PHE A 45 4.748 2.151 5.968 1.00 5.51 C ATOM 723 CG PHE A 45 6.063 1.465 6.303 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.184 0.091 6.691 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.191 2.260 6.217 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.426 -0.428 7.020 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.457 1.738 6.597 1.00 6.64 C ATOM 728 CZ PHE A 45 8.536 0.384 6.983 1.00 6.84 C ATOM 0 H PHE A 45 2.541 3.813 6.677 1.00 6.75 H new ATOM 0 HA PHE A 45 3.325 0.998 7.126 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.369 1.730 5.037 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.950 3.206 5.782 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.308 -0.540 6.727 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.110 3.277 5.861 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.522 -1.465 7.304 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.338 2.363 6.590 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.496 -0.028 7.258 1.00 6.84 H new ATOM 738 N ALA A 46 4.231 1.760 9.366 1.00 6.53 N ATOM 739 CA ALA A 46 4.831 2.105 10.592 1.00 7.15 C ATOM 740 C ALA A 46 4.344 3.365 11.377 1.00 9.00 C ATOM 741 O ALA A 46 5.158 4.069 12.015 1.00 11.15 O ATOM 742 CB ALA A 46 6.361 2.054 10.598 1.00 8.99 C ATOM 0 H ALA A 46 3.866 0.808 9.351 1.00 6.53 H new ATOM 0 HA ALA A 46 4.420 1.274 11.165 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.731 2.335 11.584 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.692 1.043 10.361 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.751 2.747 9.853 1.00 8.99 H new ATOM 748 N GLY A 47 3.045 3.721 11.247 1.00 9.35 N ATOM 749 CA GLY A 47 2.452 4.988 11.687 1.00 11.68 C ATOM 750 C GLY A 47 2.604 6.165 10.722 1.00 11.14 C ATOM 751 O GLY A 47 2.051 7.204 10.998 1.00 13.93 O ATOM 0 H GLY A 47 2.360 3.102 10.814 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.389 4.826 11.868 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.900 5.265 12.641 1.00 11.68 H new ATOM 755 N LYS A 48 3.231 5.977 9.508 1.00 10.47 N ATOM 756 CA LYS A 48 3.246 7.009 8.499 1.00 8.82 C ATOM 757 C LYS A 48 2.131 6.799 7.488 1.00 7.68 C ATOM 758 O LYS A 48 1.873 5.688 7.018 1.00 6.47 O ATOM 759 CB LYS A 48 4.600 7.064 7.748 1.00 9.74 C ATOM 760 CG LYS A 48 5.745 7.577 8.623 1.00 14.14 C ATOM 761 CD LYS A 48 7.010 7.766 7.794 1.00 16.32 C ATOM 762 CE LYS A 48 8.225 8.259 8.619 1.00 20.04 C ATOM 763 NZ LYS A 48 8.138 9.723 8.773 1.00 23.92 N ATOM 0 H LYS A 48 3.716 5.120 9.243 1.00 10.47 H new ATOM 0 HA LYS A 48 3.096 7.954 9.020 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.847 6.068 7.382 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.500 7.709 6.875 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.462 8.523 9.085 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.936 6.872 9.432 1.00 14.14 H new ATOM 0 HD2 LYS A 48 7.266 6.820 7.316 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.808 8.482 6.997 1.00 16.32 H new ATOM 0 HE2 LYS A 48 8.237 7.778 9.597 1.00 20.04 H new ATOM 0 HE3 LYS A 48 9.155 7.988 8.119 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.951 10.063 9.326 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.146 10.172 7.835 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.256 9.968 9.267 1.00 23.92 H new ATOM 777 N GLN A 49 1.392 7.874 7.223 1.00 8.89 N ATOM 778 CA GLN A 49 0.417 7.916 6.159 1.00 7.18 C ATOM 779 C GLN A 49 1.090 8.201 4.829 1.00 8.23 C ATOM 780 O GLN A 49 1.785 9.232 4.675 1.00 9.70 O ATOM 781 CB GLN A 49 -0.715 8.936 6.489 1.00 11.67 C ATOM 782 CG GLN A 49 -1.751 8.349 7.536 1.00 15.82 C ATOM 783 CD GLN A 49 -2.792 9.421 7.928 1.00 20.21 C ATOM 784 OE1 GLN A 49 -2.453 10.565 8.307 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.102 9.105 7.819 1.00 20.67 N ATOM 0 H GLN A 49 1.461 8.744 7.751 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.056 6.938 6.072 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.275 9.851 6.887 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.239 9.207 5.572 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.256 7.482 7.110 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.223 8.005 8.425 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.378 8.173 7.510 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.815 9.799 8.046 1.00 20.67 H new ATOM 794 N LEU A 50 0.846 7.284 3.895 1.00 6.51 N ATOM 795 CA LEU A 50 1.557 7.146 2.626 1.00 7.41 C ATOM 796 C LEU A 50 0.819 7.822 1.524 1.00 8.27 C ATOM 797 O LEU A 50 -0.414 7.814 1.525 1.00 8.34 O ATOM 798 CB LEU A 50 1.859 5.597 2.232 1.00 7.13 C ATOM 799 CG LEU A 50 2.544 4.674 3.223 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.073 3.418 2.577 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.599 5.303 4.139 1.00 9.11 C ATOM 0 H LEU A 50 0.113 6.584 4.008 1.00 6.51 H new ATOM 0 HA LEU A 50 2.521 7.635 2.764 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.905 5.139 1.971 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.467 5.607 1.327 1.00 7.13 H new ATOM 0 HG LEU A 50 1.726 4.415 3.896 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.553 2.795 3.332 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.249 2.868 2.123 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.800 3.682 1.809 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.011 4.539 4.798 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.399 5.730 3.534 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.139 6.089 4.738 1.00 9.11 H new ATOM 813 N GLU A 51 1.550 8.529 0.656 1.00 9.43 N ATOM 814 CA GLU A 51 1.018 9.328 -0.420 1.00 11.90 C ATOM 815 C GLU A 51 1.267 8.781 -1.747 1.00 11.49 C ATOM 816 O GLU A 51 2.345 8.298 -2.113 1.00 9.88 O ATOM 817 CB GLU A 51 1.786 10.682 -0.378 1.00 16.56 C ATOM 818 CG GLU A 51 1.409 11.429 0.903 1.00 26.06 C ATOM 819 CD GLU A 51 2.089 12.772 0.908 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.701 13.692 0.151 1.00 32.13 O ATOM 821 OE2 GLU A 51 3.083 12.960 1.618 1.00 33.44 O ATOM 0 H GLU A 51 2.569 8.552 0.697 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.061 9.391 -0.276 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.861 10.506 -0.409 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.536 11.284 -1.252 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.328 11.555 0.961 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.710 10.852 1.777 1.00 26.06 H new ATOM 828 N ASP A 52 0.223 8.789 -2.617 1.00 12.71 N ATOM 829 CA ASP A 52 0.143 8.118 -3.856 1.00 16.56 C ATOM 830 C ASP A 52 1.306 8.352 -4.794 1.00 15.83 C ATOM 831 O ASP A 52 1.888 7.404 -5.270 1.00 17.21 O ATOM 832 CB ASP A 52 -1.174 8.467 -4.584 1.00 21.05 C ATOM 833 CG ASP A 52 -2.302 8.589 -3.586 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.422 9.640 -2.861 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.099 7.622 -3.479 1.00 25.82 O ATOM 0 H ASP A 52 -0.627 9.316 -2.416 1.00 12.71 H new ATOM 0 HA ASP A 52 0.176 7.061 -3.592 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.059 9.403 -5.131 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.409 7.696 -5.317 1.00 21.05 H new ATOM 840 N GLY A 53 1.764 9.614 -5.046 1.00 15.00 N ATOM 841 CA GLY A 53 2.868 9.961 -6.011 1.00 11.77 C ATOM 842 C GLY A 53 4.255 9.692 -5.445 1.00 11.10 C ATOM 843 O GLY A 53 5.221 9.761 -6.180 1.00 11.25 O ATOM 0 H GLY A 53 1.375 10.434 -4.581 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.737 9.385 -6.927 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.789 11.014 -6.282 1.00 11.77 H new ATOM 847 N ARG A 54 4.413 9.308 -4.168 1.00 8.53 N ATOM 848 CA ARG A 54 5.684 8.951 -3.542 1.00 9.05 C ATOM 849 C ARG A 54 5.944 7.468 -3.750 1.00 8.96 C ATOM 850 O ARG A 54 5.140 6.665 -4.199 1.00 11.60 O ATOM 851 CB ARG A 54 5.619 9.136 -1.967 1.00 7.97 C ATOM 852 CG ARG A 54 5.423 10.532 -1.485 1.00 9.62 C ATOM 853 CD ARG A 54 6.432 11.570 -2.060 1.00 12.20 C ATOM 854 NE ARG A 54 6.153 12.914 -1.358 1.00 18.23 N ATOM 855 CZ ARG A 54 7.030 13.441 -0.490 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.874 12.736 0.235 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.020 14.798 -0.417 1.00 23.38 N ATOM 0 H ARG A 54 3.625 9.237 -3.524 1.00 8.53 H new ATOM 0 HA ARG A 54 6.450 9.588 -3.984 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.806 8.521 -1.581 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.543 8.749 -1.536 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.412 10.850 -1.739 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.496 10.539 -0.397 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.458 11.249 -1.882 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.311 11.667 -3.139 1.00 12.20 H new ATOM 0 HE ARG A 54 5.285 13.412 -1.557 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.888 11.719 0.156 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.513 13.207 0.875 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.376 15.335 -0.998 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.656 15.279 0.219 1.00 23.38 H new ATOM 871 N THR A 55 7.188 7.054 -3.409 1.00 9.05 N ATOM 872 CA THR A 55 7.698 5.750 -3.663 1.00 9.03 C ATOM 873 C THR A 55 7.899 4.891 -2.431 1.00 8.15 C ATOM 874 O THR A 55 7.873 5.323 -1.329 1.00 5.91 O ATOM 875 CB THR A 55 8.856 5.665 -4.644 1.00 11.15 C ATOM 876 OG1 THR A 55 10.072 6.093 -4.050 1.00 11.95 O ATOM 877 CG2 THR A 55 8.602 6.404 -5.925 1.00 11.71 C ATOM 0 H THR A 55 7.858 7.661 -2.937 1.00 9.05 H new ATOM 0 HA THR A 55 6.866 5.294 -4.200 1.00 9.03 H new ATOM 0 HB THR A 55 8.948 4.611 -4.905 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.091 7.072 -4.014 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.467 6.303 -6.581 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.723 5.988 -6.417 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.431 7.459 -5.709 1.00 11.71 H new ATOM 885 N LEU A 56 8.181 3.570 -2.624 1.00 6.91 N ATOM 886 CA LEU A 56 8.671 2.639 -1.554 1.00 8.29 C ATOM 887 C LEU A 56 10.029 2.952 -0.902 1.00 8.05 C ATOM 888 O LEU A 56 10.158 2.953 0.342 1.00 10.17 O ATOM 889 CB LEU A 56 8.697 1.215 -2.074 1.00 6.60 C ATOM 890 CG LEU A 56 7.390 0.628 -2.604 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.532 -0.771 -3.241 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.219 0.569 -1.559 1.00 8.64 C ATOM 0 H LEU A 56 8.075 3.115 -3.531 1.00 6.91 H new ATOM 0 HA LEU A 56 7.945 2.785 -0.754 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.436 1.163 -2.873 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.052 0.571 -1.270 1.00 6.60 H new ATOM 0 HG LEU A 56 7.129 1.350 -3.378 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.558 -1.112 -3.590 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.222 -0.719 -4.083 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.917 -1.471 -2.500 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.334 0.138 -2.028 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.518 -0.048 -0.712 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.991 1.576 -1.211 1.00 8.64 H new ATOM 904 N SER A 57 11.055 3.308 -1.726 1.00 8.92 N ATOM 905 CA SER A 57 12.329 3.811 -1.321 1.00 9.00 C ATOM 906 C SER A 57 12.279 5.009 -0.480 1.00 9.44 C ATOM 907 O SER A 57 13.042 5.130 0.433 1.00 10.91 O ATOM 908 CB SER A 57 13.271 4.095 -2.513 1.00 10.32 C ATOM 909 OG SER A 57 12.754 5.102 -3.449 1.00 13.59 O ATOM 0 H SER A 57 10.975 3.234 -2.740 1.00 8.92 H new ATOM 0 HA SER A 57 12.727 2.995 -0.717 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.235 4.429 -2.131 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.447 3.166 -3.054 1.00 10.32 H new ATOM 0 HG SER A 57 11.779 5.158 -3.364 1.00 13.59 H new ATOM 915 N ASP A 58 11.340 5.949 -0.762 1.00 9.11 N ATOM 916 CA ASP A 58 11.199 7.228 -0.118 1.00 7.91 C ATOM 917 C ASP A 58 10.877 7.071 1.410 1.00 9.12 C ATOM 918 O ASP A 58 11.357 7.835 2.239 1.00 8.61 O ATOM 919 CB ASP A 58 9.980 7.907 -0.832 1.00 8.41 C ATOM 920 CG ASP A 58 10.352 8.477 -2.195 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.476 9.043 -2.251 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.496 8.425 -3.129 1.00 11.70 O ATOM 0 H ASP A 58 10.637 5.802 -1.486 1.00 9.11 H new ATOM 0 HA ASP A 58 12.120 7.806 -0.191 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.180 7.177 -0.952 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.591 8.706 -0.201 1.00 8.41 H new ATOM 927 N TYR A 59 9.983 6.131 1.726 1.00 7.97 N ATOM 928 CA TYR A 59 9.673 5.811 3.106 1.00 8.45 C ATOM 929 C TYR A 59 10.597 4.817 3.813 1.00 10.98 C ATOM 930 O TYR A 59 10.359 4.350 4.938 1.00 12.95 O ATOM 931 CB TYR A 59 8.226 5.190 3.218 1.00 7.94 C ATOM 932 CG TYR A 59 7.215 6.253 2.813 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.948 7.371 3.603 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.420 6.131 1.633 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.922 8.235 3.320 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.428 7.044 1.349 1.00 6.52 C ATOM 937 CZ TYR A 59 5.219 8.091 2.140 1.00 6.76 C ATOM 938 OH TYR A 59 4.331 9.078 1.711 1.00 7.63 O ATOM 0 H TYR A 59 9.465 5.583 1.039 1.00 7.97 H new ATOM 0 HA TYR A 59 9.789 6.777 3.598 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.137 4.316 2.572 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.035 4.854 4.237 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.569 7.562 4.465 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.599 5.311 0.953 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.666 9.022 4.014 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.812 6.907 0.472 1.00 6.52 H new ATOM 0 HH TYR A 59 4.814 9.922 1.589 1.00 7.63 H new ATOM 948 N ASN A 60 11.700 4.503 3.105 1.00 12.38 N ATOM 949 CA ASN A 60 12.674 3.539 3.549 1.00 13.94 C ATOM 950 C ASN A 60 12.113 2.121 3.915 1.00 14.16 C ATOM 951 O ASN A 60 12.493 1.527 4.930 1.00 14.26 O ATOM 952 CB ASN A 60 13.504 4.236 4.714 1.00 19.23 C ATOM 953 CG ASN A 60 14.859 3.669 5.039 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.943 3.000 6.095 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.903 3.806 4.196 1.00 24.09 N ATOM 0 H ASN A 60 11.924 4.926 2.204 1.00 12.38 H new ATOM 0 HA ASN A 60 13.325 3.281 2.714 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.633 5.286 4.452 1.00 19.23 H new ATOM 0 HB3 ASN A 60 12.901 4.205 5.621 1.00 19.23 H new ATOM 0 HD21 ASN A 60 16.794 3.358 4.410 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.802 4.358 3.344 1.00 24.09 H new ATOM 962 N ILE A 61 11.152 1.615 3.062 1.00 11.08 N ATOM 963 CA ILE A 61 10.559 0.296 3.134 1.00 11.78 C ATOM 964 C ILE A 61 11.635 -0.680 2.663 1.00 13.74 C ATOM 965 O ILE A 61 12.381 -0.439 1.695 1.00 14.60 O ATOM 966 CB ILE A 61 9.341 0.240 2.244 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.141 1.132 2.825 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.869 -1.173 2.029 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.039 1.456 1.834 1.00 11.42 C ATOM 0 H ILE A 61 10.780 2.165 2.288 1.00 11.08 H new ATOM 0 HA ILE A 61 10.232 0.046 4.143 1.00 11.78 H new ATOM 0 HB ILE A 61 9.644 0.651 1.281 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.701 0.611 3.676 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.555 2.067 3.203 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.991 -1.169 1.383 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.662 -1.754 1.559 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.611 -1.621 2.989 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.276 2.062 2.323 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.457 2.009 0.993 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.591 0.530 1.473 1.00 11.42 H new ATOM 981 N GLN A 62 11.767 -1.790 3.430 1.00 13.97 N ATOM 982 CA GLN A 62 12.787 -2.778 3.199 1.00 15.52 C ATOM 983 C GLN A 62 12.222 -4.130 2.872 1.00 13.94 C ATOM 984 O GLN A 62 11.013 -4.241 2.860 1.00 12.15 O ATOM 985 CB GLN A 62 13.670 -2.832 4.480 1.00 19.53 C ATOM 986 CG GLN A 62 12.992 -3.102 5.829 1.00 26.38 C ATOM 987 CD GLN A 62 13.978 -2.958 6.980 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.330 -1.859 7.433 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.323 -4.109 7.639 1.00 32.71 N ATOM 0 H GLN A 62 11.157 -2.002 4.220 1.00 13.97 H new ATOM 0 HA GLN A 62 13.377 -2.495 2.327 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.425 -3.603 4.329 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.197 -1.881 4.559 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.163 -2.408 5.968 1.00 26.38 H new ATOM 0 HG3 GLN A 62 12.570 -4.107 5.832 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.035 -5.015 7.269 1.00 32.71 H new ATOM 0 HE22 GLN A 62 14.868 -4.060 8.500 1.00 32.71 H new ATOM 998 N LYS A 63 13.080 -5.175 2.618 1.00 11.73 N ATOM 999 CA LYS A 63 12.603 -6.562 2.358 1.00 11.97 C ATOM 1000 C LYS A 63 11.830 -7.162 3.475 1.00 10.41 C ATOM 1001 O LYS A 63 12.237 -7.051 4.642 1.00 9.59 O ATOM 1002 CB LYS A 63 13.756 -7.468 1.998 1.00 13.73 C ATOM 1003 CG LYS A 63 14.862 -7.452 3.006 1.00 16.98 C ATOM 1004 CD LYS A 63 16.146 -8.055 2.467 1.00 20.19 C ATOM 1005 CE LYS A 63 17.059 -8.644 3.565 1.00 23.42 C ATOM 1006 NZ LYS A 63 18.274 -9.220 2.934 1.00 25.97 N ATOM 0 H LYS A 63 14.095 -5.075 2.590 1.00 11.73 H new ATOM 0 HA LYS A 63 11.915 -6.473 1.517 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.387 -8.488 1.891 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.154 -7.169 1.028 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.050 -6.425 3.319 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.549 -8.003 3.893 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.897 -8.840 1.753 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.696 -7.289 1.920 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.338 -7.868 4.277 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.526 -9.413 4.124 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.892 -9.618 3.670 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.997 -9.972 2.270 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.785 -8.474 2.419 1.00 25.97 H new ATOM 1020 N GLU A 64 10.609 -7.632 3.144 1.00 10.04 N ATOM 1021 CA GLU A 64 9.728 -8.381 4.033 1.00 10.94 C ATOM 1022 C GLU A 64 8.963 -7.503 4.972 1.00 9.74 C ATOM 1023 O GLU A 64 8.427 -7.906 5.997 1.00 9.42 O ATOM 1024 CB GLU A 64 10.489 -9.605 4.705 1.00 18.31 C ATOM 1025 CG GLU A 64 11.036 -10.568 3.672 1.00 24.16 C ATOM 1026 CD GLU A 64 11.677 -11.732 4.390 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.559 -11.583 5.285 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.311 -12.886 4.056 1.00 31.72 O ATOM 0 H GLU A 64 10.206 -7.490 2.218 1.00 10.04 H new ATOM 0 HA GLU A 64 8.944 -8.835 3.428 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.307 -9.230 5.320 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.807 -10.135 5.370 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.235 -10.919 3.021 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.766 -10.067 3.037 1.00 24.16 H new ATOM 1035 N SER A 65 8.833 -6.252 4.567 1.00 6.85 N ATOM 1036 CA SER A 65 8.180 -5.302 5.474 1.00 6.90 C ATOM 1037 C SER A 65 6.641 -5.382 5.472 1.00 4.72 C ATOM 1038 O SER A 65 6.038 -5.649 4.485 1.00 3.91 O ATOM 1039 CB SER A 65 8.401 -3.808 5.164 1.00 7.28 C ATOM 1040 OG SER A 65 9.814 -3.550 5.271 1.00 10.56 O ATOM 0 H SER A 65 9.147 -5.877 3.672 1.00 6.85 H new ATOM 0 HA SER A 65 8.647 -5.609 6.410 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.041 -3.566 4.164 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.843 -3.184 5.863 1.00 7.28 H new ATOM 0 HG SER A 65 10.255 -3.790 4.429 1.00 10.56 H new ATOM 1046 N THR A 66 6.083 -5.109 6.627 1.00 4.48 N ATOM 1047 CA THR A 66 4.692 -5.125 6.869 1.00 3.80 C ATOM 1048 C THR A 66 4.233 -3.737 6.698 1.00 4.60 C ATOM 1049 O THR A 66 4.879 -2.819 7.179 1.00 5.33 O ATOM 1050 CB THR A 66 4.415 -5.491 8.350 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.748 -6.850 8.675 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.857 -5.516 8.664 1.00 3.40 C ATOM 0 H THR A 66 6.628 -4.860 7.452 1.00 4.48 H new ATOM 0 HA THR A 66 4.201 -5.838 6.206 1.00 3.80 H new ATOM 0 HB THR A 66 4.998 -4.748 8.894 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.553 -7.017 9.621 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.701 -5.776 9.711 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.430 -4.533 8.467 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.370 -6.257 8.030 1.00 3.40 H new ATOM 1060 N LEU A 67 3.098 -3.537 5.972 1.00 4.17 N ATOM 1061 CA LEU A 67 2.464 -2.287 5.651 1.00 3.85 C ATOM 1062 C LEU A 67 1.026 -2.593 6.015 1.00 3.80 C ATOM 1063 O LEU A 67 0.685 -3.771 6.184 1.00 5.54 O ATOM 1064 CB LEU A 67 2.604 -1.861 4.150 1.00 7.18 C ATOM 1065 CG LEU A 67 4.044 -1.404 3.772 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.820 -2.620 3.313 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.990 -0.249 2.745 1.00 11.66 C ATOM 0 H LEU A 67 2.585 -4.326 5.579 1.00 4.17 H new ATOM 0 HA LEU A 67 2.908 -1.440 6.175 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.317 -2.698 3.514 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.906 -1.049 3.943 1.00 7.18 H new ATOM 0 HG LEU A 67 4.573 -0.990 4.630 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.834 -2.324 3.042 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.859 -3.352 4.119 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.327 -3.060 2.446 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.004 0.059 2.491 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.477 -0.586 1.845 1.00 11.66 H new ATOM 0 HD23 LEU A 67 3.451 0.595 3.175 1.00 11.66 H new ATOM 1079 N HIS A 68 0.146 -1.594 6.074 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.244 -1.850 6.563 1.00 4.17 C ATOM 1081 C HIS A 68 -2.273 -1.288 5.574 1.00 5.32 C ATOM 1082 O HIS A 68 -2.002 -0.310 4.888 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.462 -1.063 7.909 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.507 -1.581 8.892 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.717 -1.020 9.120 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.594 -2.711 9.669 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.326 -1.710 10.056 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.561 -2.732 10.436 1.00 16.30 N ATOM 0 H HIS A 68 0.341 -0.630 5.805 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.369 -2.926 6.684 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.310 0.005 7.755 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.484 -1.192 8.265 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.396 -3.434 9.680 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.302 -1.483 10.458 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.785 -3.411 11.163 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.454 -1.879 5.352 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.443 -1.357 4.405 1.00 3.97 C ATOM 1098 C LEU A 69 -5.533 -0.700 5.262 1.00 5.07 C ATOM 1099 O LEU A 69 -6.050 -1.252 6.300 1.00 4.34 O ATOM 1100 CB LEU A 69 -5.042 -2.461 3.546 1.00 6.08 C ATOM 1101 CG LEU A 69 -6.125 -2.141 2.452 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.576 -1.375 1.272 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.802 -3.359 1.950 1.00 9.96 C ATOM 0 H LEU A 69 -3.749 -2.733 5.825 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.980 -0.652 3.714 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -4.213 -2.956 3.039 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.481 -3.191 4.226 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.849 -1.510 2.968 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.376 -1.188 0.556 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.166 -0.425 1.614 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.790 -1.959 0.793 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.540 -3.081 1.197 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -6.065 -4.028 1.506 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -7.300 -3.865 2.777 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.040 0.459 4.763 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.102 1.343 5.374 1.00 6.26 C ATOM 1117 C VAL A 70 -8.105 1.490 4.321 1.00 9.22 C ATOM 1118 O VAL A 70 -7.779 2.080 3.291 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.563 2.687 5.863 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.693 3.683 6.245 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.732 2.297 7.112 1.00 8.54 C ATOM 0 H VAL A 70 -5.708 0.834 3.874 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.517 0.899 6.279 1.00 6.26 H new ATOM 0 HB VAL A 70 -5.990 3.203 5.092 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.252 4.620 6.585 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.321 3.872 5.374 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.299 3.256 7.044 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.293 3.193 7.551 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.380 1.815 7.844 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.938 1.609 6.821 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.383 1.032 4.523 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.455 1.235 3.609 1.00 16.06 C ATOM 1133 C LEU A 71 -10.907 2.670 3.614 1.00 18.09 C ATOM 1134 O LEU A 71 -10.894 3.401 4.613 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.730 0.408 3.855 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.568 -1.099 4.080 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.921 -1.803 4.001 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.623 -1.730 3.032 1.00 19.57 C ATOM 0 H LEU A 71 -9.656 0.507 5.354 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.015 0.914 2.665 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.237 0.825 4.725 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.392 0.551 3.001 1.00 17.10 H new ATOM 0 HG LEU A 71 -11.137 -1.229 5.073 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.785 -2.872 4.163 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.585 -1.401 4.766 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.360 -1.638 3.017 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.531 -2.799 3.222 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.030 -1.572 2.033 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.640 -1.264 3.101 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.295 3.164 2.380 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.815 4.485 2.096 1.00 25.83 C ATOM 1152 C ARG A 72 -13.134 4.424 1.392 1.00 27.74 C ATOM 1153 O ARG A 72 -13.311 3.631 0.447 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.809 5.274 1.188 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.198 6.747 0.911 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.144 7.530 0.145 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.545 8.968 -0.034 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.816 9.833 -0.701 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.597 9.517 -1.200 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -10.239 11.090 -0.836 1.00 35.02 N ATOM 0 H ARG A 72 -11.235 2.590 1.539 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.949 4.990 3.053 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.826 5.255 1.659 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.716 4.753 0.235 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.131 6.766 0.348 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.389 7.247 1.861 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.194 7.480 0.677 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.987 7.071 -0.831 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.421 9.285 0.381 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.217 8.581 -1.063 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.059 10.216 -1.713 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.126 11.377 -0.422 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.676 11.765 -1.353 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.188 5.070 1.892 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.466 5.221 1.211 1.00 30.76 C ATOM 1176 C LEU A 73 -15.404 6.400 0.282 1.00 32.18 C ATOM 1177 O LEU A 73 -14.669 7.353 0.518 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.685 5.299 2.222 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.712 4.128 3.248 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.850 4.319 4.253 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.639 2.717 2.631 1.00 29.11 C ATOM 0 H LEU A 73 -14.171 5.514 2.810 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.650 4.327 0.615 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.640 6.245 2.762 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.617 5.299 1.657 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.775 4.181 3.803 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.852 3.491 4.962 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.707 5.256 4.791 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.802 4.346 3.723 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.664 1.971 3.425 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.489 2.567 1.965 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.712 2.614 2.066 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.064 6.251 -0.861 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.961 7.040 -2.048 1.00 35.33 C ATOM 1195 C ARG A 74 -16.543 8.472 -1.973 1.00 36.22 C ATOM 1196 O ARG A 74 -16.157 9.336 -2.734 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.722 6.273 -3.249 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.510 6.947 -4.624 1.00 38.62 C ATOM 1199 CD ARG A 74 -17.162 6.190 -5.809 1.00 39.75 C ATOM 1200 NE ARG A 74 -16.871 6.929 -7.078 1.00 41.13 N ATOM 1201 CZ ARG A 74 -16.590 6.275 -8.242 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -16.701 4.946 -8.486 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -16.259 6.994 -9.321 1.00 41.93 N ATOM 0 H ARG A 74 -16.744 5.499 -0.973 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.889 7.158 -2.206 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.369 5.243 -3.297 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.789 6.234 -3.030 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.915 7.958 -4.587 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -15.440 7.038 -4.810 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.772 5.174 -5.867 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -18.239 6.110 -5.658 1.00 39.75 H new ATOM 0 HE ARG A 74 -16.883 7.949 -7.072 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -17.027 4.318 -7.751 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -16.459 4.574 -9.404 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.220 8.012 -9.264 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.045 6.524 -10.201 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.366 8.716 -0.992 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.947 9.924 -0.477 1.00 36.07 C ATOM 1219 C GLY A 75 -16.993 10.778 0.445 1.00 36.16 C ATOM 1220 O GLY A 75 -17.465 11.745 1.054 1.00 36.26 O ATOM 0 H GLY A 75 -17.701 7.926 -0.440 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.267 10.542 -1.316 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.842 9.667 0.090 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.724 10.294 0.680 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.787 11.023 1.549 1.00 36.19 C ATOM 1226 C GLY A 76 -13.366 10.720 1.034 1.00 36.20 C ATOM 1227 O GLY A 76 -12.645 9.973 1.749 1.00 0.00 O ATOM 1228 OXT GLY A 76 -12.968 11.258 -0.056 1.00 0.00 O ATOM 0 H GLY A 76 -15.356 9.429 0.284 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -14.988 12.094 1.520 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.897 10.706 2.586 1.00 36.19 H new TER 1232 GLY A 76