USER MOD reduce.3.24.130724 H: found=0, std=0, add=646, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 645 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 23 HIS : no HE2:sc= -0.308 K(o=1.9,f=-0.64!) USER MOD Set 1.2: A 64 GLN : amide:sc= 1.09 K(o=1.9,f=-0.84!) USER MOD Set 1.3: A 67 THR OG1 : rot 158:sc= 1.14 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.0528 K(o=-0.053,f=-1.6) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc=-0.00529 X(o=-0.0053,f=-0.18) USER MOD Single : A 27 SER OG : rot -160:sc= 0.0159 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 11:sc= 0.369 USER MOD Single : A 55 GLN : amide:sc= -1.25 K(o=-1.2,f=-1.9) USER MOD Single : A 58 MET CE :methyl 179:sc= 0 (180deg=-0.00204) USER MOD Single : A 65 HIS : no HD1:sc= 0.112 K(o=0.11,f=-6.7!) USER MOD Single : A 70 LYS NZ :NH3+ 170:sc= 1.45 (180deg=0.797) USER MOD Single : A 72 LYS NZ :NH3+ -133:sc= 1 (180deg=-0.231) USER MOD Single : A 73 LYS NZ :NH3+ -148:sc= -0.176 (180deg=-1.06) USER MOD Single : A 75 ASN : amide:sc= -1.29 K(o=-1.3,f=-0.13) USER MOD Single : A 79 THR OG1 : rot -17:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 22 N ARG A 3 -12.641 7.204 0.382 1.00 41.45 N ATOM 23 CA ARG A 3 -11.388 6.482 0.250 1.00 33.03 C ATOM 24 C ARG A 3 -10.550 6.660 1.497 1.00 41.32 C ATOM 25 O ARG A 3 -10.583 7.721 2.128 1.00 35.44 O ATOM 26 CB ARG A 3 -10.585 6.881 -0.997 1.00 34.10 C ATOM 27 CG ARG A 3 -10.212 8.360 -1.132 1.00 70.34 C ATOM 28 CD ARG A 3 -8.957 8.438 -2.001 1.00 52.23 C ATOM 29 NE ARG A 3 -8.618 9.823 -2.334 1.00 0.30 N ATOM 30 CZ ARG A 3 -8.637 10.378 -3.548 1.00 35.31 C ATOM 31 NH1 ARG A 3 -9.105 9.724 -4.607 1.00 11.24 N ATOM 32 NH2 ARG A 3 -8.229 11.629 -3.709 1.00 63.21 N ATOM 0 HA ARG A 3 -11.645 5.430 0.126 1.00 33.03 H new ATOM 0 HB2 ARG A 3 -9.666 6.296 -1.011 1.00 34.10 H new ATOM 0 HB3 ARG A 3 -11.159 6.593 -1.878 1.00 34.10 H new ATOM 0 HG2 ARG A 3 -11.028 8.922 -1.586 1.00 70.34 H new ATOM 0 HG3 ARG A 3 -10.028 8.800 -0.152 1.00 70.34 H new ATOM 0 HD2 ARG A 3 -8.121 7.974 -1.477 1.00 52.23 H new ATOM 0 HD3 ARG A 3 -9.113 7.870 -2.918 1.00 52.23 H new ATOM 0 HE ARG A 3 -8.339 10.425 -1.559 1.00 0.30 H new ATOM 0 HH11 ARG A 3 -9.461 8.774 -4.503 1.00 11.24 H new ATOM 0 HH12 ARG A 3 -9.108 10.172 -5.523 1.00 11.24 H new ATOM 0 HH21 ARG A 3 -7.901 12.166 -2.906 1.00 63.21 H new ATOM 0 HH22 ARG A 3 -8.243 12.055 -4.636 1.00 63.21 H new ATOM 46 N PHE A 4 -9.783 5.626 1.783 1.00 64.13 N ATOM 47 CA PHE A 4 -8.839 5.491 2.868 1.00 14.50 C ATOM 48 C PHE A 4 -7.488 5.362 2.180 1.00 11.14 C ATOM 49 O PHE A 4 -7.400 5.177 0.954 1.00 22.32 O ATOM 50 CB PHE A 4 -9.165 4.275 3.735 1.00 62.43 C ATOM 51 CG PHE A 4 -10.574 4.291 4.304 1.00 75.33 C ATOM 52 CD1 PHE A 4 -11.674 3.831 3.552 1.00 54.15 C ATOM 53 CD2 PHE A 4 -10.797 4.837 5.576 1.00 2.33 C ATOM 54 CE1 PHE A 4 -12.982 3.967 4.046 1.00 64.42 C ATOM 55 CE2 PHE A 4 -12.099 4.939 6.090 1.00 73.45 C ATOM 56 CZ PHE A 4 -13.196 4.525 5.315 1.00 34.00 C ATOM 0 H PHE A 4 -9.810 4.784 1.207 1.00 64.13 H new ATOM 0 HA PHE A 4 -8.862 6.338 3.553 1.00 14.50 H new ATOM 0 HB2 PHE A 4 -9.033 3.370 3.141 1.00 62.43 H new ATOM 0 HB3 PHE A 4 -8.451 4.224 4.557 1.00 62.43 H new ATOM 0 HD1 PHE A 4 -11.510 3.371 2.589 1.00 54.15 H new ATOM 0 HD2 PHE A 4 -9.960 5.182 6.165 1.00 2.33 H new ATOM 0 HE1 PHE A 4 -13.822 3.642 3.449 1.00 64.42 H new ATOM 0 HE2 PHE A 4 -12.258 5.336 7.082 1.00 73.45 H new ATOM 0 HZ PHE A 4 -14.201 4.636 5.695 1.00 34.00 H new ATOM 66 N ILE A 5 -6.430 5.534 2.961 1.00 41.11 N ATOM 67 CA ILE A 5 -5.076 5.494 2.439 1.00 12.11 C ATOM 68 C ILE A 5 -4.213 4.651 3.361 1.00 23.33 C ATOM 69 O ILE A 5 -4.298 4.756 4.585 1.00 22.14 O ATOM 70 CB ILE A 5 -4.570 6.953 2.285 1.00 34.01 C ATOM 71 CG1 ILE A 5 -5.480 7.810 1.361 1.00 60.01 C ATOM 72 CG2 ILE A 5 -3.124 6.990 1.749 1.00 73.31 C ATOM 73 CD1 ILE A 5 -5.419 9.297 1.676 1.00 42.00 C ATOM 0 H ILE A 5 -6.487 5.704 3.965 1.00 41.11 H new ATOM 0 HA ILE A 5 -5.033 5.026 1.455 1.00 12.11 H new ATOM 0 HB ILE A 5 -4.601 7.386 3.285 1.00 34.01 H new ATOM 0 HG12 ILE A 5 -5.186 7.652 0.323 1.00 60.01 H new ATOM 0 HG13 ILE A 5 -6.510 7.467 1.456 1.00 60.01 H new ATOM 0 HG21 ILE A 5 -2.798 8.026 1.652 1.00 73.31 H new ATOM 0 HG22 ILE A 5 -2.466 6.466 2.442 1.00 73.31 H new ATOM 0 HG23 ILE A 5 -3.085 6.505 0.774 1.00 73.31 H new ATOM 0 HD11 ILE A 5 -6.076 9.840 0.997 1.00 42.00 H new ATOM 0 HD12 ILE A 5 -5.741 9.465 2.704 1.00 42.00 H new ATOM 0 HD13 ILE A 5 -4.396 9.653 1.554 1.00 42.00 H new ATOM 85 N VAL A 6 -3.397 3.788 2.776 1.00 51.22 N ATOM 86 CA VAL A 6 -2.479 2.934 3.500 1.00 31.11 C ATOM 87 C VAL A 6 -1.136 3.668 3.455 1.00 14.44 C ATOM 88 O VAL A 6 -0.815 4.345 2.468 1.00 53.43 O ATOM 89 CB VAL A 6 -2.425 1.540 2.837 1.00 12.34 C ATOM 90 CG1 VAL A 6 -1.535 0.569 3.623 1.00 43.31 C ATOM 91 CG2 VAL A 6 -3.823 0.906 2.733 1.00 61.31 C ATOM 0 H VAL A 6 -3.356 3.662 1.765 1.00 51.22 H new ATOM 0 HA VAL A 6 -2.778 2.754 4.533 1.00 31.11 H new ATOM 0 HB VAL A 6 -2.011 1.702 1.842 1.00 12.34 H new ATOM 0 HG11 VAL A 6 -1.524 -0.400 3.124 1.00 43.31 H new ATOM 0 HG12 VAL A 6 -0.520 0.964 3.672 1.00 43.31 H new ATOM 0 HG13 VAL A 6 -1.928 0.452 4.633 1.00 43.31 H new ATOM 0 HG21 VAL A 6 -3.744 -0.074 2.261 1.00 61.31 H new ATOM 0 HG22 VAL A 6 -4.247 0.795 3.731 1.00 61.31 H new ATOM 0 HG23 VAL A 6 -4.469 1.547 2.133 1.00 61.31 H new ATOM 101 N PHE A 7 -0.356 3.554 4.521 1.00 4.53 N ATOM 102 CA PHE A 7 0.963 4.138 4.686 1.00 14.43 C ATOM 103 C PHE A 7 1.912 2.951 4.743 1.00 4.35 C ATOM 104 O PHE A 7 1.656 2.000 5.488 1.00 25.42 O ATOM 105 CB PHE A 7 1.029 4.904 6.008 1.00 42.15 C ATOM 106 CG PHE A 7 2.373 5.549 6.307 1.00 75.11 C ATOM 107 CD1 PHE A 7 3.399 4.804 6.921 1.00 42.21 C ATOM 108 CD2 PHE A 7 2.606 6.898 5.978 1.00 35.34 C ATOM 109 CE1 PHE A 7 4.634 5.397 7.218 1.00 52.25 C ATOM 110 CE2 PHE A 7 3.846 7.492 6.262 1.00 52.52 C ATOM 111 CZ PHE A 7 4.853 6.740 6.884 1.00 23.15 C ATOM 0 H PHE A 7 -0.646 3.020 5.340 1.00 4.53 H new ATOM 0 HA PHE A 7 1.209 4.833 3.883 1.00 14.43 H new ATOM 0 HB2 PHE A 7 0.264 5.680 6.000 1.00 42.15 H new ATOM 0 HB3 PHE A 7 0.782 4.220 6.820 1.00 42.15 H new ATOM 0 HD1 PHE A 7 3.232 3.765 7.165 1.00 42.21 H new ATOM 0 HD2 PHE A 7 1.828 7.478 5.505 1.00 35.34 H new ATOM 0 HE1 PHE A 7 5.411 4.823 7.701 1.00 52.25 H new ATOM 0 HE2 PHE A 7 4.024 8.525 6.002 1.00 52.52 H new ATOM 0 HZ PHE A 7 5.805 7.199 7.107 1.00 23.15 H new ATOM 121 N VAL A 8 2.998 2.993 3.977 1.00 32.14 N ATOM 122 CA VAL A 8 3.979 1.920 3.955 1.00 12.14 C ATOM 123 C VAL A 8 5.344 2.595 3.995 1.00 41.22 C ATOM 124 O VAL A 8 5.576 3.491 3.180 1.00 12.20 O ATOM 125 CB VAL A 8 3.774 1.008 2.722 1.00 5.51 C ATOM 126 CG1 VAL A 8 4.668 -0.243 2.777 1.00 32.11 C ATOM 127 CG2 VAL A 8 2.328 0.503 2.583 1.00 2.43 C ATOM 0 H VAL A 8 3.220 3.771 3.356 1.00 32.14 H new ATOM 0 HA VAL A 8 3.878 1.251 4.810 1.00 12.14 H new ATOM 0 HB VAL A 8 4.033 1.640 1.873 1.00 5.51 H new ATOM 0 HG11 VAL A 8 4.492 -0.855 1.892 1.00 32.11 H new ATOM 0 HG12 VAL A 8 5.715 0.059 2.807 1.00 32.11 H new ATOM 0 HG13 VAL A 8 4.431 -0.820 3.671 1.00 32.11 H new ATOM 0 HG21 VAL A 8 2.247 -0.131 1.700 1.00 2.43 H new ATOM 0 HG22 VAL A 8 2.057 -0.072 3.469 1.00 2.43 H new ATOM 0 HG23 VAL A 8 1.654 1.353 2.482 1.00 2.43 H new ATOM 137 N GLY A 9 6.223 2.231 4.940 1.00 33.21 N ATOM 138 CA GLY A 9 7.558 2.821 5.050 1.00 61.11 C ATOM 139 C GLY A 9 8.652 1.765 5.182 1.00 63.25 C ATOM 140 O GLY A 9 8.383 0.562 5.213 1.00 73.43 O ATOM 0 H GLY A 9 6.026 1.521 5.646 1.00 33.21 H new ATOM 0 HA2 GLY A 9 7.754 3.435 4.171 1.00 61.11 H new ATOM 0 HA3 GLY A 9 7.589 3.483 5.915 1.00 61.11 H new ATOM 144 N SER A 10 9.895 2.245 5.236 1.00 31.32 N ATOM 145 CA SER A 10 11.153 1.508 5.326 1.00 41.43 C ATOM 146 C SER A 10 11.521 0.893 3.964 1.00 33.21 C ATOM 147 O SER A 10 12.344 -0.019 3.879 1.00 23.33 O ATOM 148 CB SER A 10 11.094 0.465 6.444 1.00 52.52 C ATOM 149 OG SER A 10 12.277 0.497 7.213 1.00 21.14 O ATOM 0 H SER A 10 10.060 3.251 5.216 1.00 31.32 H new ATOM 0 HA SER A 10 11.950 2.204 5.587 1.00 41.43 H new ATOM 0 HB2 SER A 10 10.232 0.657 7.083 1.00 52.52 H new ATOM 0 HB3 SER A 10 10.958 -0.528 6.016 1.00 52.52 H new ATOM 0 HG SER A 10 12.223 -0.175 7.925 1.00 21.14 H new ATOM 155 N LEU A 11 10.909 1.372 2.880 1.00 1.31 N ATOM 156 CA LEU A 11 11.118 0.888 1.523 1.00 70.01 C ATOM 157 C LEU A 11 12.589 1.003 1.100 1.00 33.52 C ATOM 158 O LEU A 11 13.248 1.981 1.473 1.00 70.23 O ATOM 159 CB LEU A 11 10.217 1.648 0.536 1.00 24.44 C ATOM 160 CG LEU A 11 8.757 1.163 0.524 1.00 10.04 C ATOM 161 CD1 LEU A 11 8.041 1.260 1.876 1.00 14.43 C ATOM 162 CD2 LEU A 11 7.958 2.030 -0.441 1.00 32.32 C ATOM 0 H LEU A 11 10.232 2.133 2.929 1.00 1.31 H new ATOM 0 HA LEU A 11 10.850 -0.168 1.506 1.00 70.01 H new ATOM 0 HB2 LEU A 11 10.235 2.709 0.786 1.00 24.44 H new ATOM 0 HB3 LEU A 11 10.630 1.550 -0.468 1.00 24.44 H new ATOM 0 HG LEU A 11 8.804 0.112 0.240 1.00 10.04 H new ATOM 0 HD11 LEU A 11 7.018 0.897 1.773 1.00 14.43 H new ATOM 0 HD12 LEU A 11 8.569 0.653 2.612 1.00 14.43 H new ATOM 0 HD13 LEU A 11 8.026 2.299 2.206 1.00 14.43 H new ATOM 0 HD21 LEU A 11 6.921 1.695 -0.458 1.00 32.32 H new ATOM 0 HD22 LEU A 11 7.998 3.069 -0.115 1.00 32.32 H new ATOM 0 HD23 LEU A 11 8.382 1.947 -1.442 1.00 32.32 H new ATOM 174 N PRO A 12 13.093 0.036 0.308 1.00 53.40 N ATOM 175 CA PRO A 12 14.470 0.028 -0.170 1.00 23.55 C ATOM 176 C PRO A 12 14.760 1.180 -1.127 1.00 13.01 C ATOM 177 O PRO A 12 13.850 1.731 -1.742 1.00 4.21 O ATOM 178 CB PRO A 12 14.649 -1.295 -0.931 1.00 71.34 C ATOM 179 CG PRO A 12 13.247 -1.849 -1.169 1.00 71.43 C ATOM 180 CD PRO A 12 12.361 -1.135 -0.156 1.00 62.32 C ATOM 0 HA PRO A 12 15.149 0.135 0.676 1.00 23.55 H new ATOM 0 HB2 PRO A 12 15.168 -1.132 -1.876 1.00 71.34 H new ATOM 0 HB3 PRO A 12 15.251 -1.997 -0.354 1.00 71.34 H new ATOM 0 HG2 PRO A 12 12.915 -1.656 -2.189 1.00 71.43 H new ATOM 0 HG3 PRO A 12 13.220 -2.929 -1.024 1.00 71.43 H new ATOM 0 HD2 PRO A 12 11.415 -0.842 -0.612 1.00 62.32 H new ATOM 0 HD3 PRO A 12 12.122 -1.795 0.678 1.00 62.32 H new ATOM 188 N ARG A 13 16.037 1.514 -1.319 1.00 2.43 N ATOM 189 CA ARG A 13 16.430 2.572 -2.248 1.00 4.23 C ATOM 190 C ARG A 13 16.104 2.114 -3.666 1.00 50.41 C ATOM 191 O ARG A 13 15.607 2.913 -4.457 1.00 23.43 O ATOM 192 CB ARG A 13 17.926 2.911 -2.098 1.00 75.35 C ATOM 193 CG ARG A 13 18.176 3.952 -0.996 1.00 63.12 C ATOM 194 CD ARG A 13 17.860 5.366 -1.507 1.00 72.41 C ATOM 195 NE ARG A 13 17.629 6.327 -0.416 1.00 10.43 N ATOM 196 CZ ARG A 13 16.903 7.449 -0.507 1.00 73.50 C ATOM 197 NH1 ARG A 13 16.425 7.848 -1.680 1.00 23.24 N ATOM 198 NH2 ARG A 13 16.643 8.151 0.586 1.00 1.34 N ATOM 0 H ARG A 13 16.818 1.065 -0.841 1.00 2.43 H new ATOM 0 HA ARG A 13 15.876 3.484 -2.025 1.00 4.23 H new ATOM 0 HB2 ARG A 13 18.482 2.002 -1.870 1.00 75.35 H new ATOM 0 HB3 ARG A 13 18.308 3.289 -3.046 1.00 75.35 H new ATOM 0 HG2 ARG A 13 17.557 3.726 -0.128 1.00 63.12 H new ATOM 0 HG3 ARG A 13 19.215 3.901 -0.669 1.00 63.12 H new ATOM 0 HD2 ARG A 13 18.686 5.717 -2.126 1.00 72.41 H new ATOM 0 HD3 ARG A 13 16.977 5.328 -2.145 1.00 72.41 H new ATOM 0 HE ARG A 13 18.058 6.121 0.486 1.00 10.43 H new ATOM 0 HH11 ARG A 13 16.610 7.299 -2.519 1.00 23.24 H new ATOM 0 HH12 ARG A 13 15.873 8.703 -1.741 1.00 23.24 H new ATOM 0 HH21 ARG A 13 16.995 7.836 1.490 1.00 1.34 H new ATOM 0 HH22 ARG A 13 16.091 9.006 0.523 1.00 1.34 H new ATOM 212 N ASP A 14 16.290 0.826 -3.974 1.00 40.31 N ATOM 213 CA ASP A 14 16.007 0.262 -5.298 1.00 3.01 C ATOM 214 C ASP A 14 14.520 -0.010 -5.547 1.00 43.02 C ATOM 215 O ASP A 14 14.154 -0.766 -6.448 1.00 21.13 O ATOM 216 CB ASP A 14 16.865 -0.971 -5.594 1.00 40.44 C ATOM 217 CG ASP A 14 17.539 -0.771 -6.950 1.00 1.44 C ATOM 218 OD1 ASP A 14 16.841 -0.692 -7.987 1.00 25.33 O ATOM 219 OD2 ASP A 14 18.778 -0.582 -6.944 1.00 32.01 O ATOM 0 H ASP A 14 16.644 0.141 -3.306 1.00 40.31 H new ATOM 0 HA ASP A 14 16.289 1.039 -6.008 1.00 3.01 H new ATOM 0 HB2 ASP A 14 17.614 -1.109 -4.814 1.00 40.44 H new ATOM 0 HB3 ASP A 14 16.248 -1.869 -5.605 1.00 40.44 H new ATOM 224 N ILE A 15 13.631 0.522 -4.709 1.00 22.05 N ATOM 225 CA ILE A 15 12.206 0.329 -4.901 1.00 1.24 C ATOM 226 C ILE A 15 11.747 0.982 -6.219 1.00 61.51 C ATOM 227 O ILE A 15 12.118 2.119 -6.542 1.00 20.11 O ATOM 228 CB ILE A 15 11.440 0.824 -3.663 1.00 12.31 C ATOM 229 CG1 ILE A 15 9.966 0.389 -3.729 1.00 70.34 C ATOM 230 CG2 ILE A 15 11.536 2.347 -3.519 1.00 65.50 C ATOM 231 CD1 ILE A 15 9.724 -1.070 -3.370 1.00 5.10 C ATOM 0 H ILE A 15 13.877 1.087 -3.896 1.00 22.05 H new ATOM 0 HA ILE A 15 11.981 -0.733 -5.000 1.00 1.24 H new ATOM 0 HB ILE A 15 11.902 0.372 -2.786 1.00 12.31 H new ATOM 0 HG12 ILE A 15 9.384 1.018 -3.055 1.00 70.34 H new ATOM 0 HG13 ILE A 15 9.591 0.569 -4.737 1.00 70.34 H new ATOM 0 HG21 ILE A 15 10.984 2.664 -2.634 1.00 65.50 H new ATOM 0 HG22 ILE A 15 12.582 2.638 -3.418 1.00 65.50 H new ATOM 0 HG23 ILE A 15 11.111 2.824 -4.402 1.00 65.50 H new ATOM 0 HD11 ILE A 15 8.659 -1.291 -3.443 1.00 5.10 H new ATOM 0 HD12 ILE A 15 10.275 -1.710 -4.059 1.00 5.10 H new ATOM 0 HD13 ILE A 15 10.064 -1.255 -2.351 1.00 5.10 H new ATOM 243 N THR A 16 10.938 0.250 -6.980 1.00 71.20 N ATOM 244 CA THR A 16 10.345 0.651 -8.245 1.00 43.14 C ATOM 245 C THR A 16 8.837 0.384 -8.142 1.00 62.12 C ATOM 246 O THR A 16 8.415 -0.507 -7.401 1.00 53.51 O ATOM 247 CB THR A 16 11.137 0.048 -9.428 1.00 14.12 C ATOM 248 OG1 THR A 16 11.642 -1.249 -9.159 1.00 63.22 O ATOM 249 CG2 THR A 16 12.355 0.925 -9.734 1.00 34.32 C ATOM 0 H THR A 16 10.665 -0.695 -6.711 1.00 71.20 H new ATOM 0 HA THR A 16 10.424 1.716 -8.463 1.00 43.14 H new ATOM 0 HB THR A 16 10.434 -0.004 -10.259 1.00 14.12 H new ATOM 0 HG1 THR A 16 12.131 -1.579 -9.942 1.00 63.22 H new ATOM 0 HG21 THR A 16 12.911 0.497 -10.568 1.00 34.32 H new ATOM 0 HG22 THR A 16 12.023 1.930 -9.996 1.00 34.32 H new ATOM 0 HG23 THR A 16 12.999 0.973 -8.856 1.00 34.32 H new ATOM 257 N ALA A 17 8.002 1.165 -8.839 1.00 15.01 N ATOM 258 CA ALA A 17 6.545 1.014 -8.789 1.00 33.13 C ATOM 259 C ALA A 17 6.083 -0.371 -9.229 1.00 31.14 C ATOM 260 O ALA A 17 5.024 -0.815 -8.796 1.00 44.23 O ATOM 261 CB ALA A 17 5.853 2.090 -9.624 1.00 3.43 C ATOM 0 H ALA A 17 8.318 1.917 -9.451 1.00 15.01 H new ATOM 0 HA ALA A 17 6.259 1.135 -7.744 1.00 33.13 H new ATOM 0 HB1 ALA A 17 4.773 1.954 -9.569 1.00 3.43 H new ATOM 0 HB2 ALA A 17 6.115 3.075 -9.238 1.00 3.43 H new ATOM 0 HB3 ALA A 17 6.177 2.009 -10.662 1.00 3.43 H new ATOM 267 N VAL A 18 6.862 -1.052 -10.069 1.00 31.14 N ATOM 268 CA VAL A 18 6.523 -2.398 -10.528 1.00 64.32 C ATOM 269 C VAL A 18 6.530 -3.339 -9.319 1.00 32.45 C ATOM 270 O VAL A 18 5.682 -4.232 -9.229 1.00 43.44 O ATOM 271 CB VAL A 18 7.475 -2.836 -11.670 1.00 75.23 C ATOM 272 CG1 VAL A 18 8.952 -2.501 -11.419 1.00 21.34 C ATOM 273 CG2 VAL A 18 7.366 -4.332 -12.009 1.00 62.52 C ATOM 0 H VAL A 18 7.738 -0.690 -10.447 1.00 31.14 H new ATOM 0 HA VAL A 18 5.522 -2.426 -10.959 1.00 64.32 H new ATOM 0 HB VAL A 18 7.129 -2.247 -12.519 1.00 75.23 H new ATOM 0 HG11 VAL A 18 9.551 -2.840 -12.264 1.00 21.34 H new ATOM 0 HG12 VAL A 18 9.066 -1.423 -11.303 1.00 21.34 H new ATOM 0 HG13 VAL A 18 9.289 -3.001 -10.511 1.00 21.34 H new ATOM 0 HG21 VAL A 18 8.058 -4.574 -12.816 1.00 62.52 H new ATOM 0 HG22 VAL A 18 7.615 -4.924 -11.128 1.00 62.52 H new ATOM 0 HG23 VAL A 18 6.348 -4.560 -12.324 1.00 62.52 H new ATOM 283 N GLU A 19 7.453 -3.119 -8.379 1.00 10.14 N ATOM 284 CA GLU A 19 7.589 -3.917 -7.171 1.00 53.12 C ATOM 285 C GLU A 19 6.402 -3.626 -6.260 1.00 64.24 C ATOM 286 O GLU A 19 5.815 -4.549 -5.705 1.00 73.24 O ATOM 287 CB GLU A 19 8.909 -3.591 -6.459 1.00 11.44 C ATOM 288 CG GLU A 19 10.149 -3.727 -7.358 1.00 30.32 C ATOM 289 CD GLU A 19 10.611 -5.173 -7.560 1.00 25.32 C ATOM 290 OE1 GLU A 19 9.771 -6.092 -7.636 1.00 45.02 O ATOM 291 OE2 GLU A 19 11.850 -5.375 -7.574 1.00 60.01 O ATOM 0 H GLU A 19 8.137 -2.365 -8.443 1.00 10.14 H new ATOM 0 HA GLU A 19 7.603 -4.976 -7.428 1.00 53.12 H new ATOM 0 HB2 GLU A 19 8.861 -2.573 -6.073 1.00 11.44 H new ATOM 0 HB3 GLU A 19 9.020 -4.252 -5.600 1.00 11.44 H new ATOM 0 HG2 GLU A 19 9.931 -3.286 -8.331 1.00 30.32 H new ATOM 0 HG3 GLU A 19 10.966 -3.152 -6.923 1.00 30.32 H new ATOM 298 N LEU A 20 6.030 -2.348 -6.121 1.00 73.45 N ATOM 299 CA LEU A 20 4.900 -1.943 -5.293 1.00 74.52 C ATOM 300 C LEU A 20 3.625 -2.566 -5.845 1.00 45.14 C ATOM 301 O LEU A 20 2.852 -3.143 -5.087 1.00 33.01 O ATOM 302 CB LEU A 20 4.764 -0.414 -5.245 1.00 34.32 C ATOM 303 CG LEU A 20 5.886 0.296 -4.479 1.00 33.24 C ATOM 304 CD1 LEU A 20 5.629 1.802 -4.483 1.00 11.34 C ATOM 305 CD2 LEU A 20 5.995 -0.162 -3.023 1.00 54.05 C ATOM 0 H LEU A 20 6.506 -1.571 -6.580 1.00 73.45 H new ATOM 0 HA LEU A 20 5.071 -2.293 -4.275 1.00 74.52 H new ATOM 0 HB2 LEU A 20 4.738 -0.031 -6.265 1.00 34.32 H new ATOM 0 HB3 LEU A 20 3.809 -0.160 -4.785 1.00 34.32 H new ATOM 0 HG LEU A 20 6.819 0.045 -4.984 1.00 33.24 H new ATOM 0 HD11 LEU A 20 6.426 2.309 -3.939 1.00 11.34 H new ATOM 0 HD12 LEU A 20 5.604 2.164 -5.511 1.00 11.34 H new ATOM 0 HD13 LEU A 20 4.673 2.009 -4.002 1.00 11.34 H new ATOM 0 HD21 LEU A 20 6.806 0.376 -2.532 1.00 54.05 H new ATOM 0 HD22 LEU A 20 5.058 0.044 -2.506 1.00 54.05 H new ATOM 0 HD23 LEU A 20 6.198 -1.232 -2.993 1.00 54.05 H new ATOM 317 N GLN A 21 3.408 -2.471 -7.158 1.00 2.31 N ATOM 318 CA GLN A 21 2.259 -3.021 -7.821 1.00 31.44 C ATOM 319 C GLN A 21 2.237 -4.530 -7.596 1.00 34.44 C ATOM 320 O GLN A 21 1.165 -5.071 -7.404 1.00 11.22 O ATOM 321 CB GLN A 21 2.351 -2.608 -9.292 1.00 43.25 C ATOM 322 CG GLN A 21 1.406 -3.367 -10.215 1.00 74.13 C ATOM 323 CD GLN A 21 -0.084 -3.219 -9.875 1.00 51.01 C ATOM 324 OE1 GLN A 21 -0.493 -2.321 -9.142 1.00 35.13 O ATOM 325 NE2 GLN A 21 -0.938 -4.042 -10.454 1.00 41.11 N ATOM 0 H GLN A 21 4.051 -1.995 -7.791 1.00 2.31 H new ATOM 0 HA GLN A 21 1.314 -2.646 -7.428 1.00 31.44 H new ATOM 0 HB2 GLN A 21 2.140 -1.542 -9.372 1.00 43.25 H new ATOM 0 HB3 GLN A 21 3.374 -2.757 -9.636 1.00 43.25 H new ATOM 0 HG2 GLN A 21 1.567 -3.025 -11.237 1.00 74.13 H new ATOM 0 HG3 GLN A 21 1.667 -4.425 -10.188 1.00 74.13 H new ATOM 0 HE21 GLN A 21 -0.597 -4.786 -11.062 1.00 41.11 H new ATOM 0 HE22 GLN A 21 -1.939 -3.934 -10.294 1.00 41.11 H new ATOM 334 N ASN A 22 3.380 -5.220 -7.610 1.00 0.41 N ATOM 335 CA ASN A 22 3.464 -6.662 -7.380 1.00 65.21 C ATOM 336 C ASN A 22 3.131 -7.008 -5.926 1.00 13.23 C ATOM 337 O ASN A 22 2.407 -7.971 -5.671 1.00 53.24 O ATOM 338 CB ASN A 22 4.889 -7.137 -7.724 1.00 30.22 C ATOM 339 CG ASN A 22 5.242 -8.471 -7.073 1.00 21.10 C ATOM 340 OD1 ASN A 22 4.554 -9.469 -7.271 1.00 55.53 O ATOM 341 ND2 ASN A 22 6.328 -8.502 -6.320 1.00 30.21 N ATOM 0 H ASN A 22 4.286 -4.785 -7.784 1.00 0.41 H new ATOM 0 HA ASN A 22 2.737 -7.167 -8.016 1.00 65.21 H new ATOM 0 HB2 ASN A 22 4.985 -7.229 -8.806 1.00 30.22 H new ATOM 0 HB3 ASN A 22 5.606 -6.381 -7.404 1.00 30.22 H new ATOM 0 HD21 ASN A 22 6.619 -9.375 -5.881 1.00 30.21 H new ATOM 0 HD22 ASN A 22 6.875 -7.653 -6.178 1.00 30.21 H new ATOM 348 N HIS A 23 3.622 -6.231 -4.963 1.00 33.41 N ATOM 349 CA HIS A 23 3.371 -6.488 -3.549 1.00 3.22 C ATOM 350 C HIS A 23 1.917 -6.222 -3.153 1.00 62.31 C ATOM 351 O HIS A 23 1.331 -6.947 -2.345 1.00 34.32 O ATOM 352 CB HIS A 23 4.338 -5.660 -2.697 1.00 71.53 C ATOM 353 CG HIS A 23 4.834 -6.493 -1.557 1.00 25.30 C ATOM 354 ND1 HIS A 23 5.929 -7.344 -1.630 1.00 24.02 N ATOM 355 CD2 HIS A 23 4.192 -6.682 -0.374 1.00 21.11 C ATOM 356 CE1 HIS A 23 5.931 -8.038 -0.486 1.00 31.02 C ATOM 357 NE2 HIS A 23 4.907 -7.649 0.296 1.00 2.41 N ATOM 0 H HIS A 23 4.202 -5.411 -5.140 1.00 33.41 H new ATOM 0 HA HIS A 23 3.546 -7.548 -3.365 1.00 3.22 H new ATOM 0 HB2 HIS A 23 5.176 -5.320 -3.305 1.00 71.53 H new ATOM 0 HB3 HIS A 23 3.836 -4.769 -2.320 1.00 71.53 H new ATOM 0 HD1 HIS A 23 6.595 -7.424 -2.398 1.00 24.02 H new ATOM 0 HD2 HIS A 23 3.302 -6.176 -0.030 1.00 21.11 H new ATOM 0 HE1 HIS A 23 6.651 -8.801 -0.227 1.00 31.02 H new ATOM 365 N PHE A 24 1.303 -5.203 -3.755 1.00 44.14 N ATOM 366 CA PHE A 24 -0.078 -4.819 -3.487 1.00 23.20 C ATOM 367 C PHE A 24 -1.040 -5.321 -4.560 1.00 21.31 C ATOM 368 O PHE A 24 -2.230 -5.046 -4.492 1.00 14.30 O ATOM 369 CB PHE A 24 -0.160 -3.317 -3.212 1.00 43.41 C ATOM 370 CG PHE A 24 0.562 -2.964 -1.928 1.00 74.00 C ATOM 371 CD1 PHE A 24 -0.020 -3.300 -0.691 1.00 1.55 C ATOM 372 CD2 PHE A 24 1.834 -2.367 -1.965 1.00 34.33 C ATOM 373 CE1 PHE A 24 0.674 -3.052 0.506 1.00 61.44 C ATOM 374 CE2 PHE A 24 2.520 -2.101 -0.770 1.00 30.24 C ATOM 375 CZ PHE A 24 1.949 -2.466 0.463 1.00 50.41 C ATOM 0 H PHE A 24 1.760 -4.615 -4.452 1.00 44.14 H new ATOM 0 HA PHE A 24 -0.416 -5.319 -2.579 1.00 23.20 H new ATOM 0 HB2 PHE A 24 0.278 -2.766 -4.044 1.00 43.41 H new ATOM 0 HB3 PHE A 24 -1.204 -3.012 -3.143 1.00 43.41 H new ATOM 0 HD1 PHE A 24 -1.002 -3.749 -0.662 1.00 1.55 H new ATOM 0 HD2 PHE A 24 2.284 -2.113 -2.914 1.00 34.33 H new ATOM 0 HE1 PHE A 24 0.228 -3.311 1.455 1.00 61.44 H new ATOM 0 HE2 PHE A 24 3.485 -1.617 -0.797 1.00 30.24 H new ATOM 0 HZ PHE A 24 2.494 -2.295 1.380 1.00 50.41 H new ATOM 385 N LYS A 25 -0.580 -6.131 -5.513 1.00 21.11 N ATOM 386 CA LYS A 25 -1.380 -6.688 -6.596 1.00 5.11 C ATOM 387 C LYS A 25 -2.598 -7.416 -6.047 1.00 15.13 C ATOM 388 O LYS A 25 -3.715 -7.215 -6.513 1.00 73.41 O ATOM 389 CB LYS A 25 -0.476 -7.611 -7.436 1.00 1.14 C ATOM 390 CG LYS A 25 -0.672 -7.351 -8.923 1.00 64.21 C ATOM 391 CD LYS A 25 0.166 -8.337 -9.738 1.00 23.14 C ATOM 392 CE LYS A 25 0.202 -7.926 -11.208 1.00 24.13 C ATOM 393 NZ LYS A 25 1.215 -8.680 -11.973 1.00 2.41 N ATOM 0 H LYS A 25 0.396 -6.426 -5.551 1.00 21.11 H new ATOM 0 HA LYS A 25 -1.763 -5.893 -7.235 1.00 5.11 H new ATOM 0 HB2 LYS A 25 0.568 -7.447 -7.168 1.00 1.14 H new ATOM 0 HB3 LYS A 25 -0.703 -8.653 -7.211 1.00 1.14 H new ATOM 0 HG2 LYS A 25 -1.725 -7.454 -9.183 1.00 64.21 H new ATOM 0 HG3 LYS A 25 -0.382 -6.328 -9.164 1.00 64.21 H new ATOM 0 HD2 LYS A 25 1.180 -8.375 -9.341 1.00 23.14 H new ATOM 0 HD3 LYS A 25 -0.251 -9.340 -9.645 1.00 23.14 H new ATOM 0 HE2 LYS A 25 -0.780 -8.086 -11.653 1.00 24.13 H new ATOM 0 HE3 LYS A 25 0.414 -6.859 -11.280 1.00 24.13 H new ATOM 0 HZ1 LYS A 25 1.204 -8.368 -12.965 1.00 2.41 H new ATOM 0 HZ2 LYS A 25 2.157 -8.507 -11.566 1.00 2.41 H new ATOM 0 HZ3 LYS A 25 0.999 -9.696 -11.927 1.00 2.41 H new ATOM 407 N ASN A 26 -2.388 -8.205 -4.992 1.00 52.22 N ATOM 408 CA ASN A 26 -3.425 -8.982 -4.327 1.00 70.41 C ATOM 409 C ASN A 26 -4.531 -8.095 -3.754 1.00 0.43 C ATOM 410 O ASN A 26 -5.685 -8.525 -3.688 1.00 1.11 O ATOM 411 CB ASN A 26 -2.792 -9.839 -3.221 1.00 73.31 C ATOM 412 CG ASN A 26 -1.789 -10.820 -3.804 1.00 10.23 C ATOM 413 OD1 ASN A 26 -0.618 -10.494 -3.948 1.00 55.33 O ATOM 414 ND2 ASN A 26 -2.215 -12.005 -4.205 1.00 4.44 N ATOM 0 H ASN A 26 -1.467 -8.321 -4.569 1.00 52.22 H new ATOM 0 HA ASN A 26 -3.892 -9.629 -5.070 1.00 70.41 H new ATOM 0 HB2 ASN A 26 -2.297 -9.195 -2.494 1.00 73.31 H new ATOM 0 HB3 ASN A 26 -3.571 -10.383 -2.686 1.00 73.31 H new ATOM 0 HD21 ASN A 26 -1.565 -12.660 -4.640 1.00 4.44 H new ATOM 0 HD22 ASN A 26 -3.193 -12.265 -4.079 1.00 4.44 H new ATOM 421 N SER A 27 -4.209 -6.875 -3.317 1.00 0.35 N ATOM 422 CA SER A 27 -5.156 -5.918 -2.752 1.00 14.44 C ATOM 423 C SER A 27 -5.686 -4.944 -3.832 1.00 21.31 C ATOM 424 O SER A 27 -6.811 -4.455 -3.720 1.00 52.32 O ATOM 425 CB SER A 27 -4.503 -5.242 -1.529 1.00 31.13 C ATOM 426 OG SER A 27 -3.111 -4.998 -1.674 1.00 72.21 O ATOM 0 H SER A 27 -3.254 -6.518 -3.349 1.00 0.35 H new ATOM 0 HA SER A 27 -6.052 -6.424 -2.394 1.00 14.44 H new ATOM 0 HB2 SER A 27 -5.009 -4.295 -1.338 1.00 31.13 H new ATOM 0 HB3 SER A 27 -4.661 -5.871 -0.653 1.00 31.13 H new ATOM 0 HG SER A 27 -2.707 -4.874 -0.790 1.00 72.21 H new ATOM 432 N SER A 28 -4.944 -4.769 -4.930 1.00 4.32 N ATOM 433 CA SER A 28 -5.193 -3.927 -6.094 1.00 50.04 C ATOM 434 C SER A 28 -5.452 -2.454 -5.710 1.00 64.22 C ATOM 435 O SER A 28 -6.607 -2.020 -5.681 1.00 65.33 O ATOM 436 CB SER A 28 -6.250 -4.585 -6.991 1.00 54.54 C ATOM 437 OG SER A 28 -6.444 -3.858 -8.191 1.00 52.32 O ATOM 0 H SER A 28 -4.061 -5.269 -5.031 1.00 4.32 H new ATOM 0 HA SER A 28 -4.291 -3.858 -6.702 1.00 50.04 H new ATOM 0 HB2 SER A 28 -5.943 -5.604 -7.228 1.00 54.54 H new ATOM 0 HB3 SER A 28 -7.194 -4.654 -6.451 1.00 54.54 H new ATOM 0 HG SER A 28 -7.122 -4.306 -8.739 1.00 52.32 H new ATOM 443 N PRO A 29 -4.401 -1.662 -5.433 1.00 41.02 N ATOM 444 CA PRO A 29 -4.523 -0.251 -5.065 1.00 21.53 C ATOM 445 C PRO A 29 -5.091 0.579 -6.213 1.00 31.02 C ATOM 446 O PRO A 29 -5.166 0.117 -7.355 1.00 32.32 O ATOM 447 CB PRO A 29 -3.105 0.195 -4.699 1.00 14.52 C ATOM 448 CG PRO A 29 -2.231 -0.747 -5.527 1.00 20.13 C ATOM 449 CD PRO A 29 -3.003 -2.053 -5.444 1.00 64.22 C ATOM 0 HA PRO A 29 -5.215 -0.111 -4.235 1.00 21.53 H new ATOM 0 HB2 PRO A 29 -2.930 1.240 -4.956 1.00 14.52 H new ATOM 0 HB3 PRO A 29 -2.911 0.093 -3.631 1.00 14.52 H new ATOM 0 HG2 PRO A 29 -2.122 -0.403 -6.555 1.00 20.13 H new ATOM 0 HG3 PRO A 29 -1.227 -0.840 -5.114 1.00 20.13 H new ATOM 0 HD2 PRO A 29 -2.780 -2.698 -6.294 1.00 64.22 H new ATOM 0 HD3 PRO A 29 -2.742 -2.610 -4.544 1.00 64.22 H new ATOM 457 N ASP A 30 -5.509 1.805 -5.912 1.00 2.20 N ATOM 458 CA ASP A 30 -6.067 2.739 -6.881 1.00 60.31 C ATOM 459 C ASP A 30 -4.976 3.685 -7.358 1.00 53.23 C ATOM 460 O ASP A 30 -4.881 4.000 -8.546 1.00 61.55 O ATOM 461 CB ASP A 30 -7.181 3.557 -6.233 1.00 32.10 C ATOM 462 CG ASP A 30 -7.998 4.231 -7.318 1.00 72.13 C ATOM 463 OD1 ASP A 30 -8.884 3.545 -7.876 1.00 41.34 O ATOM 464 OD2 ASP A 30 -7.755 5.424 -7.598 1.00 24.13 O ATOM 0 H ASP A 30 -5.468 2.184 -4.966 1.00 2.20 H new ATOM 0 HA ASP A 30 -6.470 2.177 -7.724 1.00 60.31 H new ATOM 0 HB2 ASP A 30 -7.818 2.912 -5.629 1.00 32.10 H new ATOM 0 HB3 ASP A 30 -6.757 4.305 -5.562 1.00 32.10 H new ATOM 469 N GLN A 31 -4.105 4.093 -6.435 1.00 44.35 N ATOM 470 CA GLN A 31 -2.991 4.992 -6.679 1.00 3.14 C ATOM 471 C GLN A 31 -1.732 4.398 -6.058 1.00 20.34 C ATOM 472 O GLN A 31 -1.819 3.658 -5.078 1.00 14.15 O ATOM 473 CB GLN A 31 -3.335 6.368 -6.111 1.00 54.00 C ATOM 474 CG GLN A 31 -2.252 7.437 -6.326 1.00 32.10 C ATOM 475 CD GLN A 31 -2.627 8.747 -5.652 1.00 54.05 C ATOM 476 OE1 GLN A 31 -2.033 9.130 -4.651 1.00 10.41 O ATOM 477 NE2 GLN A 31 -3.598 9.468 -6.182 1.00 53.31 N ATOM 0 H GLN A 31 -4.163 3.792 -5.462 1.00 44.35 H new ATOM 0 HA GLN A 31 -2.804 5.114 -7.746 1.00 3.14 H new ATOM 0 HB2 GLN A 31 -4.263 6.713 -6.566 1.00 54.00 H new ATOM 0 HB3 GLN A 31 -3.522 6.269 -5.042 1.00 54.00 H new ATOM 0 HG2 GLN A 31 -1.302 7.080 -5.929 1.00 32.10 H new ATOM 0 HG3 GLN A 31 -2.109 7.603 -7.394 1.00 32.10 H new ATOM 0 HE21 GLN A 31 -4.083 9.136 -7.015 1.00 53.31 H new ATOM 0 HE22 GLN A 31 -3.863 10.357 -5.758 1.00 53.31 H new ATOM 486 N ILE A 32 -0.571 4.718 -6.632 1.00 22.15 N ATOM 487 CA ILE A 32 0.729 4.255 -6.175 1.00 54.23 C ATOM 488 C ILE A 32 1.683 5.446 -6.301 1.00 21.01 C ATOM 489 O ILE A 32 2.030 5.830 -7.427 1.00 21.35 O ATOM 490 CB ILE A 32 1.210 3.022 -6.994 1.00 54.54 C ATOM 491 CG1 ILE A 32 0.200 1.853 -6.915 1.00 73.23 C ATOM 492 CG2 ILE A 32 2.601 2.538 -6.534 1.00 53.20 C ATOM 493 CD1 ILE A 32 0.601 0.620 -7.734 1.00 2.24 C ATOM 0 H ILE A 32 -0.514 5.324 -7.451 1.00 22.15 H new ATOM 0 HA ILE A 32 0.687 3.914 -5.141 1.00 54.23 H new ATOM 0 HB ILE A 32 1.282 3.350 -8.031 1.00 54.54 H new ATOM 0 HG12 ILE A 32 0.082 1.560 -5.872 1.00 73.23 H new ATOM 0 HG13 ILE A 32 -0.773 2.204 -7.260 1.00 73.23 H new ATOM 0 HG21 ILE A 32 2.902 1.676 -7.130 1.00 53.20 H new ATOM 0 HG22 ILE A 32 3.327 3.340 -6.665 1.00 53.20 H new ATOM 0 HG23 ILE A 32 2.558 2.255 -5.482 1.00 53.20 H new ATOM 0 HD11 ILE A 32 -0.160 -0.153 -7.624 1.00 2.24 H new ATOM 0 HD12 ILE A 32 0.690 0.895 -8.785 1.00 2.24 H new ATOM 0 HD13 ILE A 32 1.558 0.240 -7.375 1.00 2.24 H new ATOM 505 N ARG A 33 2.051 6.083 -5.184 1.00 1.14 N ATOM 506 CA ARG A 33 2.983 7.206 -5.155 1.00 3.14 C ATOM 507 C ARG A 33 4.133 6.822 -4.232 1.00 52.44 C ATOM 508 O ARG A 33 3.969 6.811 -3.012 1.00 3.30 O ATOM 509 CB ARG A 33 2.322 8.541 -4.769 1.00 11.00 C ATOM 510 CG ARG A 33 2.600 9.655 -5.799 1.00 54.24 C ATOM 511 CD ARG A 33 4.072 10.095 -5.966 1.00 22.42 C ATOM 512 NE ARG A 33 4.880 9.203 -6.829 1.00 40.21 N ATOM 513 CZ ARG A 33 6.106 9.436 -7.325 1.00 34.45 C ATOM 514 NH1 ARG A 33 6.752 10.574 -7.108 1.00 30.35 N ATOM 515 NH2 ARG A 33 6.686 8.501 -8.067 1.00 4.34 N ATOM 0 H ARG A 33 1.701 5.825 -4.261 1.00 1.14 H new ATOM 0 HA ARG A 33 3.360 7.391 -6.161 1.00 3.14 H new ATOM 0 HB2 ARG A 33 1.246 8.397 -4.676 1.00 11.00 H new ATOM 0 HB3 ARG A 33 2.687 8.855 -3.791 1.00 11.00 H new ATOM 0 HG2 ARG A 33 2.233 9.321 -6.769 1.00 54.24 H new ATOM 0 HG3 ARG A 33 2.013 10.530 -5.520 1.00 54.24 H new ATOM 0 HD2 ARG A 33 4.093 11.102 -6.383 1.00 22.42 H new ATOM 0 HD3 ARG A 33 4.537 10.148 -4.982 1.00 22.42 H new ATOM 0 HE ARG A 33 4.456 8.308 -7.075 1.00 40.21 H new ATOM 0 HH11 ARG A 33 6.318 11.308 -6.548 1.00 30.35 H new ATOM 0 HH12 ARG A 33 7.683 10.715 -7.501 1.00 30.35 H new ATOM 0 HH21 ARG A 33 6.201 7.623 -8.252 1.00 4.34 H new ATOM 0 HH22 ARG A 33 7.617 8.660 -8.452 1.00 4.34 H new ATOM 529 N LEU A 34 5.278 6.483 -4.820 1.00 63.03 N ATOM 530 CA LEU A 34 6.488 6.091 -4.111 1.00 32.11 C ATOM 531 C LEU A 34 7.284 7.351 -3.773 1.00 60.12 C ATOM 532 O LEU A 34 7.593 8.139 -4.668 1.00 14.55 O ATOM 533 CB LEU A 34 7.261 5.090 -4.998 1.00 24.20 C ATOM 534 CG LEU A 34 8.545 4.455 -4.411 1.00 54.35 C ATOM 535 CD1 LEU A 34 9.765 5.282 -4.819 1.00 74.32 C ATOM 536 CD2 LEU A 34 8.535 4.315 -2.892 1.00 22.52 C ATOM 0 H LEU A 34 5.390 6.474 -5.834 1.00 63.03 H new ATOM 0 HA LEU A 34 6.274 5.590 -3.167 1.00 32.11 H new ATOM 0 HB2 LEU A 34 6.579 4.283 -5.266 1.00 24.20 H new ATOM 0 HB3 LEU A 34 7.531 5.600 -5.923 1.00 24.20 H new ATOM 0 HG LEU A 34 8.590 3.446 -4.822 1.00 54.35 H new ATOM 0 HD11 LEU A 34 10.666 4.831 -4.403 1.00 74.32 H new ATOM 0 HD12 LEU A 34 9.840 5.307 -5.906 1.00 74.32 H new ATOM 0 HD13 LEU A 34 9.659 6.298 -4.439 1.00 74.32 H new ATOM 0 HD21 LEU A 34 9.470 3.862 -2.562 1.00 22.52 H new ATOM 0 HD22 LEU A 34 8.428 5.300 -2.437 1.00 22.52 H new ATOM 0 HD23 LEU A 34 7.699 3.683 -2.590 1.00 22.52 H new ATOM 548 N ARG A 35 7.623 7.563 -2.497 1.00 34.30 N ATOM 549 CA ARG A 35 8.389 8.691 -1.988 1.00 71.42 C ATOM 550 C ARG A 35 9.701 8.132 -1.441 1.00 1.33 C ATOM 551 O ARG A 35 9.876 7.947 -0.232 1.00 25.25 O ATOM 552 CB ARG A 35 7.547 9.477 -0.966 1.00 1.05 C ATOM 553 CG ARG A 35 6.403 10.286 -1.604 1.00 43.43 C ATOM 554 CD ARG A 35 6.949 11.373 -2.538 1.00 73.30 C ATOM 555 NE ARG A 35 5.928 12.353 -2.926 1.00 35.01 N ATOM 556 CZ ARG A 35 6.181 13.585 -3.381 1.00 35.44 C ATOM 557 NH1 ARG A 35 7.425 13.969 -3.652 1.00 15.24 N ATOM 558 NH2 ARG A 35 5.195 14.449 -3.581 1.00 70.21 N ATOM 0 H ARG A 35 7.353 6.914 -1.757 1.00 34.30 H new ATOM 0 HA ARG A 35 8.636 9.417 -2.762 1.00 71.42 H new ATOM 0 HB2 ARG A 35 7.128 8.780 -0.240 1.00 1.05 H new ATOM 0 HB3 ARG A 35 8.199 10.156 -0.416 1.00 1.05 H new ATOM 0 HG2 ARG A 35 5.748 9.617 -2.163 1.00 43.43 H new ATOM 0 HG3 ARG A 35 5.798 10.745 -0.822 1.00 43.43 H new ATOM 0 HD2 ARG A 35 7.773 11.889 -2.045 1.00 73.30 H new ATOM 0 HD3 ARG A 35 7.356 10.905 -3.434 1.00 73.30 H new ATOM 0 HE ARG A 35 4.951 12.073 -2.842 1.00 35.01 H new ATOM 0 HH11 ARG A 35 8.200 13.321 -3.513 1.00 15.24 H new ATOM 0 HH12 ARG A 35 7.604 14.912 -3.998 1.00 15.24 H new ATOM 0 HH21 ARG A 35 4.231 14.177 -3.387 1.00 70.21 H new ATOM 0 HH22 ARG A 35 5.400 15.386 -3.928 1.00 70.21 H new ATOM 572 N ALA A 36 10.640 7.853 -2.354 1.00 15.52 N ATOM 573 CA ALA A 36 11.962 7.315 -2.033 1.00 11.05 C ATOM 574 C ALA A 36 12.731 8.232 -1.081 1.00 23.42 C ATOM 575 O ALA A 36 13.563 7.744 -0.313 1.00 23.51 O ATOM 576 CB ALA A 36 12.783 7.123 -3.309 1.00 73.22 C ATOM 0 H ALA A 36 10.497 7.999 -3.353 1.00 15.52 H new ATOM 0 HA ALA A 36 11.807 6.355 -1.541 1.00 11.05 H new ATOM 0 HB1 ALA A 36 13.764 6.722 -3.054 1.00 73.22 H new ATOM 0 HB2 ALA A 36 12.268 6.427 -3.972 1.00 73.22 H new ATOM 0 HB3 ALA A 36 12.903 8.082 -3.812 1.00 73.22 H new ATOM 582 N ASP A 37 12.368 9.520 -1.056 1.00 63.32 N ATOM 583 CA ASP A 37 12.959 10.577 -0.241 1.00 21.04 C ATOM 584 C ASP A 37 13.047 10.181 1.227 1.00 62.30 C ATOM 585 O ASP A 37 14.003 10.563 1.901 1.00 15.13 O ATOM 586 CB ASP A 37 12.070 11.825 -0.311 1.00 55.04 C ATOM 587 CG ASP A 37 12.283 12.644 -1.574 1.00 12.23 C ATOM 588 OD1 ASP A 37 11.612 12.378 -2.601 1.00 31.25 O ATOM 589 OD2 ASP A 37 13.080 13.604 -1.523 1.00 41.32 O ATOM 0 H ASP A 37 11.608 9.868 -1.641 1.00 63.32 H new ATOM 0 HA ASP A 37 13.960 10.761 -0.630 1.00 21.04 H new ATOM 0 HB2 ASP A 37 11.025 11.522 -0.255 1.00 55.04 H new ATOM 0 HB3 ASP A 37 12.267 12.452 0.558 1.00 55.04 H new ATOM 594 N LYS A 38 12.062 9.424 1.715 1.00 5.12 N ATOM 595 CA LYS A 38 11.989 8.947 3.090 1.00 1.15 C ATOM 596 C LYS A 38 11.686 7.446 3.143 1.00 2.45 C ATOM 597 O LYS A 38 11.280 6.946 4.195 1.00 23.30 O ATOM 598 CB LYS A 38 10.966 9.772 3.872 1.00 44.15 C ATOM 599 CG LYS A 38 11.335 11.244 4.071 1.00 42.50 C ATOM 600 CD LYS A 38 10.344 11.875 5.060 1.00 53.12 C ATOM 601 CE LYS A 38 10.895 13.197 5.586 1.00 63.11 C ATOM 602 NZ LYS A 38 9.974 13.830 6.547 1.00 12.20 N ATOM 0 H LYS A 38 11.273 9.120 1.145 1.00 5.12 H new ATOM 0 HA LYS A 38 12.962 9.081 3.564 1.00 1.15 H new ATOM 0 HB2 LYS A 38 10.008 9.720 3.354 1.00 44.15 H new ATOM 0 HB3 LYS A 38 10.824 9.313 4.851 1.00 44.15 H new ATOM 0 HG2 LYS A 38 12.353 11.330 4.451 1.00 42.50 H new ATOM 0 HG3 LYS A 38 11.305 11.772 3.118 1.00 42.50 H new ATOM 0 HD2 LYS A 38 9.385 12.042 4.569 1.00 53.12 H new ATOM 0 HD3 LYS A 38 10.163 11.192 5.890 1.00 53.12 H new ATOM 0 HE2 LYS A 38 11.858 13.024 6.066 1.00 63.11 H new ATOM 0 HE3 LYS A 38 11.072 13.875 4.751 1.00 63.11 H new ATOM 0 HZ1 LYS A 38 10.383 14.726 6.882 1.00 12.20 H new ATOM 0 HZ2 LYS A 38 9.063 14.018 6.082 1.00 12.20 H new ATOM 0 HZ3 LYS A 38 9.825 13.194 7.356 1.00 12.20 H new ATOM 616 N GLY A 39 11.834 6.737 2.020 1.00 25.32 N ATOM 617 CA GLY A 39 11.589 5.306 1.916 1.00 14.34 C ATOM 618 C GLY A 39 10.166 4.963 2.328 1.00 53.33 C ATOM 619 O GLY A 39 9.969 4.072 3.144 1.00 14.32 O ATOM 0 H GLY A 39 12.135 7.157 1.141 1.00 25.32 H new ATOM 0 HA2 GLY A 39 11.763 4.978 0.891 1.00 14.34 H new ATOM 0 HA3 GLY A 39 12.294 4.766 2.548 1.00 14.34 H new ATOM 623 N ILE A 40 9.177 5.659 1.778 1.00 75.23 N ATOM 624 CA ILE A 40 7.758 5.472 2.060 1.00 33.01 C ATOM 625 C ILE A 40 6.969 5.550 0.764 1.00 13.14 C ATOM 626 O ILE A 40 7.513 5.913 -0.279 1.00 23.54 O ATOM 627 CB ILE A 40 7.239 6.549 3.040 1.00 33.25 C ATOM 628 CG1 ILE A 40 7.880 7.902 2.726 1.00 33.23 C ATOM 629 CG2 ILE A 40 7.463 6.164 4.507 1.00 34.25 C ATOM 630 CD1 ILE A 40 7.119 9.117 3.252 1.00 14.24 C ATOM 0 H ILE A 40 9.349 6.398 1.096 1.00 75.23 H new ATOM 0 HA ILE A 40 7.627 4.493 2.521 1.00 33.01 H new ATOM 0 HB ILE A 40 6.161 6.625 2.899 1.00 33.25 H new ATOM 0 HG12 ILE A 40 8.887 7.915 3.143 1.00 33.23 H new ATOM 0 HG13 ILE A 40 7.981 7.996 1.645 1.00 33.23 H new ATOM 0 HG21 ILE A 40 7.081 6.954 5.153 1.00 34.25 H new ATOM 0 HG22 ILE A 40 6.939 5.233 4.723 1.00 34.25 H new ATOM 0 HG23 ILE A 40 8.529 6.030 4.689 1.00 34.25 H new ATOM 0 HD11 ILE A 40 7.653 10.027 2.979 1.00 14.24 H new ATOM 0 HD12 ILE A 40 6.120 9.137 2.816 1.00 14.24 H new ATOM 0 HD13 ILE A 40 7.040 9.055 4.337 1.00 14.24 H new ATOM 642 N ALA A 41 5.687 5.216 0.828 1.00 61.11 N ATOM 643 CA ALA A 41 4.775 5.246 -0.292 1.00 25.12 C ATOM 644 C ALA A 41 3.365 5.521 0.220 1.00 42.54 C ATOM 645 O ALA A 41 3.098 5.384 1.420 1.00 52.11 O ATOM 646 CB ALA A 41 4.835 3.891 -0.999 1.00 15.41 C ATOM 0 H ALA A 41 5.245 4.907 1.694 1.00 61.11 H new ATOM 0 HA ALA A 41 5.050 6.033 -0.995 1.00 25.12 H new ATOM 0 HB1 ALA A 41 4.152 3.893 -1.849 1.00 15.41 H new ATOM 0 HB2 ALA A 41 5.851 3.708 -1.350 1.00 15.41 H new ATOM 0 HB3 ALA A 41 4.545 3.104 -0.303 1.00 15.41 H new ATOM 652 N PHE A 42 2.458 5.886 -0.681 1.00 34.50 N ATOM 653 CA PHE A 42 1.058 6.158 -0.388 1.00 24.03 C ATOM 654 C PHE A 42 0.264 5.321 -1.382 1.00 60.15 C ATOM 655 O PHE A 42 0.553 5.356 -2.586 1.00 14.34 O ATOM 656 CB PHE A 42 0.739 7.653 -0.490 1.00 40.14 C ATOM 657 CG PHE A 42 1.436 8.500 0.559 1.00 35.42 C ATOM 658 CD1 PHE A 42 0.908 8.579 1.863 1.00 40.12 C ATOM 659 CD2 PHE A 42 2.621 9.191 0.245 1.00 2.34 C ATOM 660 CE1 PHE A 42 1.545 9.368 2.837 1.00 5.50 C ATOM 661 CE2 PHE A 42 3.260 9.974 1.224 1.00 14.55 C ATOM 662 CZ PHE A 42 2.708 10.087 2.513 1.00 45.12 C ATOM 0 H PHE A 42 2.687 6.004 -1.668 1.00 34.50 H new ATOM 0 HA PHE A 42 0.800 5.892 0.637 1.00 24.03 H new ATOM 0 HB2 PHE A 42 1.024 8.009 -1.480 1.00 40.14 H new ATOM 0 HB3 PHE A 42 -0.338 7.792 -0.399 1.00 40.14 H new ATOM 0 HD1 PHE A 42 0.012 8.032 2.115 1.00 40.12 H new ATOM 0 HD2 PHE A 42 3.040 9.120 -0.748 1.00 2.34 H new ATOM 0 HE1 PHE A 42 1.139 9.422 3.837 1.00 5.50 H new ATOM 0 HE2 PHE A 42 4.178 10.490 0.985 1.00 14.55 H new ATOM 0 HZ PHE A 42 3.176 10.723 3.250 1.00 45.12 H new ATOM 672 N LEU A 43 -0.681 4.526 -0.886 1.00 22.02 N ATOM 673 CA LEU A 43 -1.537 3.651 -1.665 1.00 24.01 C ATOM 674 C LEU A 43 -2.964 3.923 -1.218 1.00 74.02 C ATOM 675 O LEU A 43 -3.328 3.607 -0.085 1.00 4.21 O ATOM 676 CB LEU A 43 -1.144 2.176 -1.480 1.00 34.44 C ATOM 677 CG LEU A 43 0.168 1.807 -2.200 1.00 71.41 C ATOM 678 CD1 LEU A 43 1.419 1.837 -1.319 1.00 24.25 C ATOM 679 CD2 LEU A 43 0.075 0.409 -2.795 1.00 53.11 C ATOM 0 H LEU A 43 -0.875 4.476 0.114 1.00 22.02 H new ATOM 0 HA LEU A 43 -1.432 3.850 -2.732 1.00 24.01 H new ATOM 0 HB2 LEU A 43 -1.040 1.964 -0.416 1.00 34.44 H new ATOM 0 HB3 LEU A 43 -1.948 1.542 -1.854 1.00 34.44 H new ATOM 0 HG LEU A 43 0.279 2.578 -2.962 1.00 71.41 H new ATOM 0 HD11 LEU A 43 2.290 1.563 -1.914 1.00 24.25 H new ATOM 0 HD12 LEU A 43 1.556 2.840 -0.916 1.00 24.25 H new ATOM 0 HD13 LEU A 43 1.303 1.129 -0.499 1.00 24.25 H new ATOM 0 HD21 LEU A 43 1.010 0.165 -3.299 1.00 53.11 H new ATOM 0 HD22 LEU A 43 -0.107 -0.314 -2.000 1.00 53.11 H new ATOM 0 HD23 LEU A 43 -0.745 0.373 -3.513 1.00 53.11 H new ATOM 691 N GLU A 44 -3.725 4.606 -2.066 1.00 14.10 N ATOM 692 CA GLU A 44 -5.118 4.967 -1.816 1.00 53.40 C ATOM 693 C GLU A 44 -5.996 3.912 -2.488 1.00 61.40 C ATOM 694 O GLU A 44 -5.585 3.350 -3.512 1.00 23.25 O ATOM 695 CB GLU A 44 -5.430 6.360 -2.398 1.00 75.34 C ATOM 696 CG GLU A 44 -4.295 7.390 -2.230 1.00 61.12 C ATOM 697 CD GLU A 44 -4.788 8.839 -2.325 1.00 4.24 C ATOM 698 OE1 GLU A 44 -5.684 9.131 -3.145 1.00 70.23 O ATOM 699 OE2 GLU A 44 -4.188 9.700 -1.640 1.00 45.03 O ATOM 0 H GLU A 44 -3.383 4.933 -2.970 1.00 14.10 H new ATOM 0 HA GLU A 44 -5.310 5.004 -0.744 1.00 53.40 H new ATOM 0 HB2 GLU A 44 -5.654 6.255 -3.459 1.00 75.34 H new ATOM 0 HB3 GLU A 44 -6.329 6.747 -1.919 1.00 75.34 H new ATOM 0 HG2 GLU A 44 -3.813 7.238 -1.264 1.00 61.12 H new ATOM 0 HG3 GLU A 44 -3.538 7.218 -2.995 1.00 61.12 H new ATOM 706 N PHE A 45 -7.190 3.645 -1.948 1.00 2.23 N ATOM 707 CA PHE A 45 -8.118 2.663 -2.506 1.00 32.22 C ATOM 708 C PHE A 45 -9.517 3.285 -2.480 1.00 54.22 C ATOM 709 O PHE A 45 -9.881 3.897 -1.479 1.00 62.42 O ATOM 710 CB PHE A 45 -8.074 1.365 -1.688 1.00 3.54 C ATOM 711 CG PHE A 45 -6.780 0.561 -1.683 1.00 43.53 C ATOM 712 CD1 PHE A 45 -5.593 1.062 -1.102 1.00 70.14 C ATOM 713 CD2 PHE A 45 -6.812 -0.779 -2.107 1.00 43.45 C ATOM 714 CE1 PHE A 45 -4.450 0.249 -0.988 1.00 52.21 C ATOM 715 CE2 PHE A 45 -5.684 -1.598 -1.952 1.00 3.44 C ATOM 716 CZ PHE A 45 -4.491 -1.087 -1.415 1.00 72.43 C ATOM 0 H PHE A 45 -7.539 4.107 -1.108 1.00 2.23 H new ATOM 0 HA PHE A 45 -7.843 2.408 -3.529 1.00 32.22 H new ATOM 0 HB2 PHE A 45 -8.315 1.614 -0.655 1.00 3.54 H new ATOM 0 HB3 PHE A 45 -8.869 0.714 -2.053 1.00 3.54 H new ATOM 0 HD1 PHE A 45 -5.563 2.080 -0.742 1.00 70.14 H new ATOM 0 HD2 PHE A 45 -7.710 -1.180 -2.554 1.00 43.45 H new ATOM 0 HE1 PHE A 45 -3.540 0.654 -0.571 1.00 52.21 H new ATOM 0 HE2 PHE A 45 -5.733 -2.635 -2.249 1.00 3.44 H new ATOM 0 HZ PHE A 45 -3.616 -1.715 -1.332 1.00 72.43 H new ATOM 726 N ASP A 46 -10.302 3.171 -3.551 1.00 21.00 N ATOM 727 CA ASP A 46 -11.652 3.744 -3.624 1.00 3.14 C ATOM 728 C ASP A 46 -12.664 2.859 -2.890 1.00 33.53 C ATOM 729 O ASP A 46 -12.950 1.740 -3.323 1.00 3.21 O ATOM 730 CB ASP A 46 -12.039 3.988 -5.084 1.00 23.24 C ATOM 731 CG ASP A 46 -13.346 4.767 -5.204 1.00 2.02 C ATOM 732 OD1 ASP A 46 -14.364 4.355 -4.621 1.00 31.24 O ATOM 733 OD2 ASP A 46 -13.385 5.779 -5.944 1.00 72.32 O ATOM 0 H ASP A 46 -10.021 2.677 -4.398 1.00 21.00 H new ATOM 0 HA ASP A 46 -11.659 4.709 -3.117 1.00 3.14 H new ATOM 0 HB2 ASP A 46 -11.242 4.538 -5.584 1.00 23.24 H new ATOM 0 HB3 ASP A 46 -12.138 3.032 -5.598 1.00 23.24 H new ATOM 738 N ALA A 47 -13.164 3.337 -1.747 1.00 1.11 N ATOM 739 CA ALA A 47 -14.130 2.656 -0.892 1.00 42.22 C ATOM 740 C ALA A 47 -15.543 2.628 -1.466 1.00 60.52 C ATOM 741 O ALA A 47 -16.340 1.784 -1.046 1.00 73.34 O ATOM 742 CB ALA A 47 -14.141 3.305 0.498 1.00 43.31 C ATOM 0 H ALA A 47 -12.892 4.249 -1.380 1.00 1.11 H new ATOM 0 HA ALA A 47 -13.807 1.617 -0.825 1.00 42.22 H new ATOM 0 HB1 ALA A 47 -14.864 2.793 1.133 1.00 43.31 H new ATOM 0 HB2 ALA A 47 -13.149 3.229 0.943 1.00 43.31 H new ATOM 0 HB3 ALA A 47 -14.418 4.355 0.407 1.00 43.31 H new ATOM 748 N ASP A 48 -15.900 3.573 -2.337 1.00 34.41 N ATOM 749 CA ASP A 48 -17.223 3.595 -2.956 1.00 54.10 C ATOM 750 C ASP A 48 -17.281 2.507 -4.028 1.00 53.35 C ATOM 751 O ASP A 48 -18.345 1.929 -4.260 1.00 24.43 O ATOM 752 CB ASP A 48 -17.551 4.960 -3.576 1.00 41.35 C ATOM 753 CG ASP A 48 -18.813 4.868 -4.430 1.00 74.43 C ATOM 754 OD1 ASP A 48 -19.932 4.870 -3.877 1.00 44.41 O ATOM 755 OD2 ASP A 48 -18.719 4.711 -5.667 1.00 5.52 O ATOM 0 H ASP A 48 -15.288 4.335 -2.629 1.00 34.41 H new ATOM 0 HA ASP A 48 -17.967 3.410 -2.181 1.00 54.10 H new ATOM 0 HB2 ASP A 48 -17.691 5.700 -2.788 1.00 41.35 H new ATOM 0 HB3 ASP A 48 -16.715 5.299 -4.187 1.00 41.35 H new ATOM 760 N LYS A 49 -16.132 2.124 -4.598 1.00 54.03 N ATOM 761 CA LYS A 49 -16.040 1.110 -5.641 1.00 2.51 C ATOM 762 C LYS A 49 -16.561 -0.235 -5.145 1.00 24.04 C ATOM 763 O LYS A 49 -17.060 -1.011 -5.964 1.00 3.35 O ATOM 764 CB LYS A 49 -14.569 0.995 -6.069 1.00 13.12 C ATOM 765 CG LYS A 49 -14.402 0.464 -7.494 1.00 55.21 C ATOM 766 CD LYS A 49 -12.913 0.292 -7.828 1.00 53.43 C ATOM 767 CE LYS A 49 -12.656 0.209 -9.337 1.00 72.35 C ATOM 768 NZ LYS A 49 -12.478 1.543 -9.949 1.00 32.20 N ATOM 0 H LYS A 49 -15.228 2.520 -4.339 1.00 54.03 H new ATOM 0 HA LYS A 49 -16.657 1.401 -6.491 1.00 2.51 H new ATOM 0 HB2 LYS A 49 -14.097 1.975 -5.994 1.00 13.12 H new ATOM 0 HB3 LYS A 49 -14.045 0.335 -5.377 1.00 13.12 H new ATOM 0 HG2 LYS A 49 -14.917 -0.491 -7.596 1.00 55.21 H new ATOM 0 HG3 LYS A 49 -14.863 1.152 -8.202 1.00 55.21 H new ATOM 0 HD2 LYS A 49 -12.352 1.129 -7.413 1.00 53.43 H new ATOM 0 HD3 LYS A 49 -12.538 -0.612 -7.349 1.00 53.43 H new ATOM 0 HE2 LYS A 49 -11.766 -0.394 -9.519 1.00 72.35 H new ATOM 0 HE3 LYS A 49 -13.491 -0.301 -9.818 1.00 72.35 H new ATOM 0 HZ1 LYS A 49 -12.307 1.437 -10.969 1.00 32.20 H new ATOM 0 HZ2 LYS A 49 -13.336 2.111 -9.799 1.00 32.20 H new ATOM 0 HZ3 LYS A 49 -11.665 2.021 -9.510 1.00 32.20 H new ATOM 782 N ASP A 50 -16.486 -0.514 -3.840 1.00 63.11 N ATOM 783 CA ASP A 50 -16.972 -1.760 -3.269 1.00 22.53 C ATOM 784 C ASP A 50 -17.183 -1.626 -1.757 1.00 24.44 C ATOM 785 O ASP A 50 -16.287 -1.931 -0.966 1.00 32.42 O ATOM 786 CB ASP A 50 -16.011 -2.913 -3.599 1.00 43.03 C ATOM 787 CG ASP A 50 -16.610 -4.265 -3.229 1.00 1.04 C ATOM 788 OD1 ASP A 50 -17.673 -4.299 -2.572 1.00 1.14 O ATOM 789 OD2 ASP A 50 -16.007 -5.285 -3.632 1.00 71.43 O ATOM 0 H ASP A 50 -16.084 0.124 -3.153 1.00 63.11 H new ATOM 0 HA ASP A 50 -17.940 -1.988 -3.716 1.00 22.53 H new ATOM 0 HB2 ASP A 50 -15.775 -2.898 -4.663 1.00 43.03 H new ATOM 0 HB3 ASP A 50 -15.073 -2.771 -3.062 1.00 43.03 H new ATOM 794 N ARG A 51 -18.374 -1.192 -1.322 1.00 1.00 N ATOM 795 CA ARG A 51 -18.661 -1.042 0.112 1.00 43.53 C ATOM 796 C ARG A 51 -18.523 -2.352 0.884 1.00 62.22 C ATOM 797 O ARG A 51 -18.250 -2.306 2.086 1.00 25.14 O ATOM 798 CB ARG A 51 -20.088 -0.536 0.391 1.00 43.11 C ATOM 799 CG ARG A 51 -20.455 0.842 -0.172 1.00 12.25 C ATOM 800 CD ARG A 51 -21.571 1.510 0.651 1.00 25.11 C ATOM 801 NE ARG A 51 -22.783 0.683 0.773 1.00 13.14 N ATOM 802 CZ ARG A 51 -23.739 0.802 1.708 1.00 40.13 C ATOM 803 NH1 ARG A 51 -23.657 1.711 2.672 1.00 23.41 N ATOM 804 NH2 ARG A 51 -24.793 -0.002 1.667 1.00 54.35 N ATOM 0 H ARG A 51 -19.148 -0.940 -1.936 1.00 1.00 H new ATOM 0 HA ARG A 51 -17.921 -0.314 0.445 1.00 43.53 H new ATOM 0 HB2 ARG A 51 -20.792 -1.265 -0.010 1.00 43.11 H new ATOM 0 HB3 ARG A 51 -20.235 -0.512 1.471 1.00 43.11 H new ATOM 0 HG2 ARG A 51 -19.572 1.481 -0.176 1.00 12.25 H new ATOM 0 HG3 ARG A 51 -20.778 0.738 -1.208 1.00 12.25 H new ATOM 0 HD2 ARG A 51 -21.192 1.735 1.648 1.00 25.11 H new ATOM 0 HD3 ARG A 51 -21.834 2.461 0.188 1.00 25.11 H new ATOM 0 HE ARG A 51 -22.909 -0.053 0.078 1.00 13.14 H new ATOM 0 HH11 ARG A 51 -22.854 2.339 2.714 1.00 23.41 H new ATOM 0 HH12 ARG A 51 -24.397 1.781 3.371 1.00 23.41 H new ATOM 0 HH21 ARG A 51 -24.872 -0.703 0.930 1.00 54.35 H new ATOM 0 HH22 ARG A 51 -25.525 0.080 2.373 1.00 54.35 H new ATOM 818 N THR A 52 -18.683 -3.505 0.238 1.00 63.52 N ATOM 819 CA THR A 52 -18.601 -4.799 0.892 1.00 10.33 C ATOM 820 C THR A 52 -17.221 -5.460 0.754 1.00 30.41 C ATOM 821 O THR A 52 -16.924 -6.389 1.509 1.00 10.35 O ATOM 822 CB THR A 52 -19.767 -5.662 0.369 1.00 24.13 C ATOM 823 OG1 THR A 52 -19.788 -5.726 -1.043 1.00 23.45 O ATOM 824 CG2 THR A 52 -21.128 -5.093 0.789 1.00 1.05 C ATOM 0 H THR A 52 -18.875 -3.563 -0.762 1.00 63.52 H new ATOM 0 HA THR A 52 -18.706 -4.678 1.970 1.00 10.33 H new ATOM 0 HB THR A 52 -19.604 -6.650 0.800 1.00 24.13 H new ATOM 0 HG1 THR A 52 -18.956 -5.350 -1.400 1.00 23.45 H new ATOM 0 HG21 THR A 52 -21.924 -5.729 0.401 1.00 1.05 H new ATOM 0 HG22 THR A 52 -21.188 -5.059 1.877 1.00 1.05 H new ATOM 0 HG23 THR A 52 -21.241 -4.086 0.388 1.00 1.05 H new ATOM 832 N GLY A 53 -16.337 -4.960 -0.114 1.00 11.21 N ATOM 833 CA GLY A 53 -15.005 -5.510 -0.350 1.00 30.22 C ATOM 834 C GLY A 53 -13.845 -4.572 -0.045 1.00 60.30 C ATOM 835 O GLY A 53 -12.714 -5.058 0.013 1.00 13.41 O ATOM 0 H GLY A 53 -16.536 -4.139 -0.686 1.00 11.21 H new ATOM 0 HA2 GLY A 53 -14.890 -6.410 0.254 1.00 30.22 H new ATOM 0 HA3 GLY A 53 -14.937 -5.816 -1.394 1.00 30.22 H new ATOM 839 N ILE A 54 -14.058 -3.270 0.171 1.00 11.03 N ATOM 840 CA ILE A 54 -12.959 -2.347 0.472 1.00 15.41 C ATOM 841 C ILE A 54 -12.198 -2.798 1.721 1.00 23.34 C ATOM 842 O ILE A 54 -10.969 -2.701 1.777 1.00 71.11 O ATOM 843 CB ILE A 54 -13.452 -0.888 0.571 1.00 74.33 C ATOM 844 CG1 ILE A 54 -12.267 0.080 0.778 1.00 62.12 C ATOM 845 CG2 ILE A 54 -14.485 -0.674 1.687 1.00 55.51 C ATOM 846 CD1 ILE A 54 -11.375 0.185 -0.462 1.00 55.20 C ATOM 0 H ILE A 54 -14.979 -2.832 0.143 1.00 11.03 H new ATOM 0 HA ILE A 54 -12.255 -2.373 -0.359 1.00 15.41 H new ATOM 0 HB ILE A 54 -13.945 -0.675 -0.377 1.00 74.33 H new ATOM 0 HG12 ILE A 54 -12.649 1.069 1.032 1.00 62.12 H new ATOM 0 HG13 ILE A 54 -11.669 -0.258 1.625 1.00 62.12 H new ATOM 0 HG21 ILE A 54 -14.791 0.372 1.704 1.00 55.51 H new ATOM 0 HG22 ILE A 54 -15.355 -1.304 1.503 1.00 55.51 H new ATOM 0 HG23 ILE A 54 -14.043 -0.938 2.648 1.00 55.51 H new ATOM 0 HD11 ILE A 54 -10.557 0.878 -0.264 1.00 55.20 H new ATOM 0 HD12 ILE A 54 -10.968 -0.797 -0.702 1.00 55.20 H new ATOM 0 HD13 ILE A 54 -11.964 0.550 -1.304 1.00 55.20 H new ATOM 858 N GLN A 55 -12.933 -3.325 2.703 1.00 53.12 N ATOM 859 CA GLN A 55 -12.386 -3.825 3.946 1.00 44.43 C ATOM 860 C GLN A 55 -11.386 -4.930 3.602 1.00 21.43 C ATOM 861 O GLN A 55 -10.207 -4.794 3.906 1.00 31.22 O ATOM 862 CB GLN A 55 -13.550 -4.269 4.838 1.00 35.54 C ATOM 863 CG GLN A 55 -13.120 -4.870 6.174 1.00 11.20 C ATOM 864 CD GLN A 55 -12.719 -6.334 6.016 1.00 53.40 C ATOM 865 OE1 GLN A 55 -13.542 -7.184 5.676 1.00 23.24 O ATOM 866 NE2 GLN A 55 -11.445 -6.642 6.139 1.00 53.33 N ATOM 0 H GLN A 55 -13.947 -3.414 2.645 1.00 53.12 H new ATOM 0 HA GLN A 55 -11.839 -3.072 4.513 1.00 44.43 H new ATOM 0 HB2 GLN A 55 -14.195 -3.411 5.029 1.00 35.54 H new ATOM 0 HB3 GLN A 55 -14.148 -5.003 4.298 1.00 35.54 H new ATOM 0 HG2 GLN A 55 -12.282 -4.302 6.579 1.00 11.20 H new ATOM 0 HG3 GLN A 55 -13.936 -4.789 6.892 1.00 11.20 H new ATOM 0 HE21 GLN A 55 -10.773 -5.929 6.421 1.00 53.33 H new ATOM 0 HE22 GLN A 55 -11.130 -7.594 5.952 1.00 53.33 H new ATOM 875 N ARG A 56 -11.812 -5.996 2.910 1.00 70.54 N ATOM 876 CA ARG A 56 -10.927 -7.090 2.535 1.00 43.30 C ATOM 877 C ARG A 56 -9.696 -6.591 1.791 1.00 3.20 C ATOM 878 O ARG A 56 -8.595 -7.065 2.061 1.00 53.32 O ATOM 879 CB ARG A 56 -11.678 -8.128 1.691 1.00 35.53 C ATOM 880 CG ARG A 56 -11.450 -9.520 2.280 1.00 23.34 C ATOM 881 CD ARG A 56 -12.472 -9.838 3.382 1.00 30.05 C ATOM 882 NE ARG A 56 -13.709 -10.384 2.797 1.00 5.14 N ATOM 883 CZ ARG A 56 -13.833 -11.626 2.311 1.00 34.11 C ATOM 884 NH1 ARG A 56 -12.873 -12.531 2.481 1.00 71.22 N ATOM 885 NH2 ARG A 56 -14.915 -11.976 1.631 1.00 65.33 N ATOM 0 H ARG A 56 -12.776 -6.117 2.599 1.00 70.54 H new ATOM 0 HA ARG A 56 -10.587 -7.564 3.456 1.00 43.30 H new ATOM 0 HB2 ARG A 56 -12.743 -7.898 1.674 1.00 35.53 H new ATOM 0 HB3 ARG A 56 -11.329 -8.096 0.659 1.00 35.53 H new ATOM 0 HG2 ARG A 56 -11.521 -10.267 1.489 1.00 23.34 H new ATOM 0 HG3 ARG A 56 -10.441 -9.583 2.688 1.00 23.34 H new ATOM 0 HD2 ARG A 56 -12.047 -10.556 4.084 1.00 30.05 H new ATOM 0 HD3 ARG A 56 -12.698 -8.934 3.948 1.00 30.05 H new ATOM 0 HE ARG A 56 -14.526 -9.775 2.760 1.00 5.14 H new ATOM 0 HH11 ARG A 56 -12.024 -12.284 2.989 1.00 71.22 H new ATOM 0 HH12 ARG A 56 -12.986 -13.472 2.103 1.00 71.22 H new ATOM 0 HH21 ARG A 56 -15.661 -11.298 1.475 1.00 65.33 H new ATOM 0 HH22 ARG A 56 -15.002 -12.924 1.264 1.00 65.33 H new ATOM 899 N ARG A 57 -9.869 -5.655 0.855 1.00 74.23 N ATOM 900 CA ARG A 57 -8.757 -5.094 0.093 1.00 34.12 C ATOM 901 C ARG A 57 -7.742 -4.494 1.069 1.00 64.13 C ATOM 902 O ARG A 57 -6.541 -4.716 0.898 1.00 74.03 O ATOM 903 CB ARG A 57 -9.288 -4.059 -0.902 1.00 53.14 C ATOM 904 CG ARG A 57 -10.108 -4.674 -2.039 1.00 22.44 C ATOM 905 CD ARG A 57 -10.809 -3.553 -2.804 1.00 3.31 C ATOM 906 NE ARG A 57 -11.324 -4.023 -4.092 1.00 64.52 N ATOM 907 CZ ARG A 57 -12.508 -4.588 -4.323 1.00 20.42 C ATOM 908 NH1 ARG A 57 -13.296 -4.925 -3.311 1.00 54.11 N ATOM 909 NH2 ARG A 57 -12.876 -4.831 -5.572 1.00 25.34 N ATOM 0 H ARG A 57 -10.780 -5.268 0.607 1.00 74.23 H new ATOM 0 HA ARG A 57 -8.252 -5.869 -0.484 1.00 34.12 H new ATOM 0 HB2 ARG A 57 -9.905 -3.336 -0.368 1.00 53.14 H new ATOM 0 HB3 ARG A 57 -8.448 -3.509 -1.326 1.00 53.14 H new ATOM 0 HG2 ARG A 57 -9.460 -5.239 -2.708 1.00 22.44 H new ATOM 0 HG3 ARG A 57 -10.842 -5.374 -1.639 1.00 22.44 H new ATOM 0 HD2 ARG A 57 -11.630 -3.160 -2.204 1.00 3.31 H new ATOM 0 HD3 ARG A 57 -10.112 -2.731 -2.968 1.00 3.31 H new ATOM 0 HE ARG A 57 -10.710 -3.905 -4.898 1.00 64.52 H new ATOM 0 HH11 ARG A 57 -12.996 -4.752 -2.352 1.00 54.11 H new ATOM 0 HH12 ARG A 57 -14.202 -5.357 -3.492 1.00 54.11 H new ATOM 0 HH21 ARG A 57 -12.255 -4.586 -6.343 1.00 25.34 H new ATOM 0 HH22 ARG A 57 -13.780 -5.263 -5.762 1.00 25.34 H new ATOM 923 N MET A 58 -8.206 -3.761 2.088 1.00 23.11 N ATOM 924 CA MET A 58 -7.347 -3.162 3.098 1.00 34.34 C ATOM 925 C MET A 58 -6.657 -4.271 3.883 1.00 14.02 C ATOM 926 O MET A 58 -5.455 -4.199 4.071 1.00 5.44 O ATOM 927 CB MET A 58 -8.142 -2.253 4.062 1.00 1.43 C ATOM 928 CG MET A 58 -7.880 -0.783 3.752 1.00 0.04 C ATOM 929 SD MET A 58 -8.593 0.417 4.899 1.00 75.25 S ATOM 930 CE MET A 58 -10.235 0.619 4.179 1.00 71.42 C ATOM 0 H MET A 58 -9.198 -3.569 2.230 1.00 23.11 H new ATOM 0 HA MET A 58 -6.609 -2.538 2.594 1.00 34.34 H new ATOM 0 HB2 MET A 58 -9.208 -2.464 3.974 1.00 1.43 H new ATOM 0 HB3 MET A 58 -7.858 -2.469 5.092 1.00 1.43 H new ATOM 0 HG2 MET A 58 -6.802 -0.627 3.720 1.00 0.04 H new ATOM 0 HG3 MET A 58 -8.262 -0.571 2.754 1.00 0.04 H new ATOM 0 HE1 MET A 58 -10.813 1.319 4.782 1.00 71.42 H new ATOM 0 HE2 MET A 58 -10.142 1.005 3.164 1.00 71.42 H new ATOM 0 HE3 MET A 58 -10.743 -0.345 4.155 1.00 71.42 H new ATOM 940 N ASP A 59 -7.371 -5.328 4.261 1.00 1.13 N ATOM 941 CA ASP A 59 -6.873 -6.484 5.017 1.00 50.44 C ATOM 942 C ASP A 59 -5.670 -7.117 4.338 1.00 31.14 C ATOM 943 O ASP A 59 -4.652 -7.407 4.968 1.00 40.13 O ATOM 944 CB ASP A 59 -7.979 -7.543 5.093 1.00 21.13 C ATOM 945 CG ASP A 59 -8.074 -8.199 6.465 1.00 4.32 C ATOM 946 OD1 ASP A 59 -8.248 -7.473 7.463 1.00 62.24 O ATOM 947 OD2 ASP A 59 -8.013 -9.451 6.541 1.00 54.04 O ATOM 0 H ASP A 59 -8.363 -5.410 4.039 1.00 1.13 H new ATOM 0 HA ASP A 59 -6.581 -6.136 6.008 1.00 50.44 H new ATOM 0 HB2 ASP A 59 -8.936 -7.081 4.849 1.00 21.13 H new ATOM 0 HB3 ASP A 59 -7.794 -8.310 4.341 1.00 21.13 H new ATOM 952 N ILE A 60 -5.809 -7.332 3.030 1.00 2.41 N ATOM 953 CA ILE A 60 -4.802 -7.918 2.166 1.00 12.13 C ATOM 954 C ILE A 60 -3.608 -6.959 2.114 1.00 40.52 C ATOM 955 O ILE A 60 -2.470 -7.422 2.070 1.00 1.14 O ATOM 956 CB ILE A 60 -5.454 -8.255 0.806 1.00 43.34 C ATOM 957 CG1 ILE A 60 -6.548 -9.339 0.969 1.00 21.34 C ATOM 958 CG2 ILE A 60 -4.423 -8.766 -0.214 1.00 13.05 C ATOM 959 CD1 ILE A 60 -7.641 -9.263 -0.099 1.00 41.31 C ATOM 0 H ILE A 60 -6.664 -7.090 2.529 1.00 2.41 H new ATOM 0 HA ILE A 60 -4.409 -8.865 2.537 1.00 12.13 H new ATOM 0 HB ILE A 60 -5.894 -7.327 0.439 1.00 43.34 H new ATOM 0 HG12 ILE A 60 -6.082 -10.324 0.932 1.00 21.34 H new ATOM 0 HG13 ILE A 60 -7.005 -9.239 1.954 1.00 21.34 H new ATOM 0 HG21 ILE A 60 -4.924 -8.991 -1.156 1.00 13.05 H new ATOM 0 HG22 ILE A 60 -3.665 -8.000 -0.380 1.00 13.05 H new ATOM 0 HG23 ILE A 60 -3.949 -9.669 0.170 1.00 13.05 H new ATOM 0 HD11 ILE A 60 -8.375 -10.050 0.074 1.00 41.31 H new ATOM 0 HD12 ILE A 60 -8.133 -8.291 -0.048 1.00 41.31 H new ATOM 0 HD13 ILE A 60 -7.196 -9.393 -1.085 1.00 41.31 H new ATOM 971 N ALA A 61 -3.827 -5.640 2.110 1.00 4.01 N ATOM 972 CA ALA A 61 -2.736 -4.675 2.101 1.00 75.43 C ATOM 973 C ALA A 61 -2.066 -4.647 3.485 1.00 61.13 C ATOM 974 O ALA A 61 -0.842 -4.559 3.561 1.00 54.52 O ATOM 975 CB ALA A 61 -3.249 -3.285 1.708 1.00 44.31 C ATOM 0 H ALA A 61 -4.757 -5.220 2.113 1.00 4.01 H new ATOM 0 HA ALA A 61 -1.996 -4.975 1.359 1.00 75.43 H new ATOM 0 HB1 ALA A 61 -2.419 -2.578 1.707 1.00 44.31 H new ATOM 0 HB2 ALA A 61 -3.690 -3.328 0.712 1.00 44.31 H new ATOM 0 HB3 ALA A 61 -4.003 -2.959 2.425 1.00 44.31 H new ATOM 981 N LEU A 62 -2.833 -4.764 4.577 1.00 44.12 N ATOM 982 CA LEU A 62 -2.307 -4.741 5.944 1.00 1.20 C ATOM 983 C LEU A 62 -1.459 -5.978 6.222 1.00 42.10 C ATOM 984 O LEU A 62 -0.501 -5.918 6.997 1.00 33.23 O ATOM 985 CB LEU A 62 -3.456 -4.610 6.952 1.00 4.43 C ATOM 986 CG LEU A 62 -4.057 -3.191 6.970 1.00 12.23 C ATOM 987 CD1 LEU A 62 -5.465 -3.220 7.578 1.00 33.14 C ATOM 988 CD2 LEU A 62 -3.156 -2.201 7.729 1.00 60.34 C ATOM 0 H LEU A 62 -3.846 -4.878 4.533 1.00 44.12 H new ATOM 0 HA LEU A 62 -1.659 -3.871 6.054 1.00 1.20 H new ATOM 0 HB2 LEU A 62 -4.237 -5.330 6.706 1.00 4.43 H new ATOM 0 HB3 LEU A 62 -3.093 -4.861 7.949 1.00 4.43 H new ATOM 0 HG LEU A 62 -4.125 -2.843 5.939 1.00 12.23 H new ATOM 0 HD11 LEU A 62 -5.879 -2.212 7.585 1.00 33.14 H new ATOM 0 HD12 LEU A 62 -6.105 -3.871 6.982 1.00 33.14 H new ATOM 0 HD13 LEU A 62 -5.413 -3.598 8.599 1.00 33.14 H new ATOM 0 HD21 LEU A 62 -3.614 -1.212 7.720 1.00 60.34 H new ATOM 0 HD22 LEU A 62 -3.035 -2.535 8.759 1.00 60.34 H new ATOM 0 HD23 LEU A 62 -2.180 -2.154 7.246 1.00 60.34 H new ATOM 1000 N LEU A 63 -1.755 -7.094 5.550 1.00 44.40 N ATOM 1001 CA LEU A 63 -1.007 -8.339 5.691 1.00 44.11 C ATOM 1002 C LEU A 63 0.420 -8.186 5.152 1.00 43.33 C ATOM 1003 O LEU A 63 1.239 -9.079 5.360 1.00 62.01 O ATOM 1004 CB LEU A 63 -1.747 -9.489 4.980 1.00 3.43 C ATOM 1005 CG LEU A 63 -2.818 -10.138 5.876 1.00 52.50 C ATOM 1006 CD1 LEU A 63 -3.837 -10.890 5.014 1.00 12.13 C ATOM 1007 CD2 LEU A 63 -2.189 -11.097 6.896 1.00 73.14 C ATOM 0 H LEU A 63 -2.528 -7.156 4.888 1.00 44.40 H new ATOM 0 HA LEU A 63 -0.935 -8.580 6.752 1.00 44.11 H new ATOM 0 HB2 LEU A 63 -2.217 -9.109 4.073 1.00 3.43 H new ATOM 0 HB3 LEU A 63 -1.026 -10.247 4.673 1.00 3.43 H new ATOM 0 HG LEU A 63 -3.322 -9.343 6.426 1.00 52.50 H new ATOM 0 HD11 LEU A 63 -4.591 -11.346 5.656 1.00 12.13 H new ATOM 0 HD12 LEU A 63 -4.318 -10.193 4.328 1.00 12.13 H new ATOM 0 HD13 LEU A 63 -3.328 -11.667 4.444 1.00 12.13 H new ATOM 0 HD21 LEU A 63 -2.973 -11.538 7.512 1.00 73.14 H new ATOM 0 HD22 LEU A 63 -1.653 -11.887 6.370 1.00 73.14 H new ATOM 0 HD23 LEU A 63 -1.494 -10.548 7.531 1.00 73.14 H new ATOM 1019 N GLN A 64 0.745 -7.068 4.491 1.00 55.15 N ATOM 1020 CA GLN A 64 2.074 -6.821 3.953 1.00 1.10 C ATOM 1021 C GLN A 64 2.998 -6.186 5.016 1.00 31.22 C ATOM 1022 O GLN A 64 4.125 -5.792 4.713 1.00 24.11 O ATOM 1023 CB GLN A 64 1.993 -6.019 2.643 1.00 1.14 C ATOM 1024 CG GLN A 64 0.963 -6.530 1.620 1.00 54.35 C ATOM 1025 CD GLN A 64 1.021 -8.034 1.373 1.00 60.54 C ATOM 1026 OE1 GLN A 64 2.045 -8.588 0.993 1.00 40.54 O ATOM 1027 NE2 GLN A 64 -0.092 -8.727 1.535 1.00 35.43 N ATOM 0 H GLN A 64 0.085 -6.310 4.317 1.00 55.15 H new ATOM 0 HA GLN A 64 2.534 -7.775 3.695 1.00 1.10 H new ATOM 0 HB2 GLN A 64 1.757 -4.983 2.885 1.00 1.14 H new ATOM 0 HB3 GLN A 64 2.977 -6.020 2.174 1.00 1.14 H new ATOM 0 HG2 GLN A 64 -0.037 -6.268 1.966 1.00 54.35 H new ATOM 0 HG3 GLN A 64 1.119 -6.011 0.674 1.00 54.35 H new ATOM 0 HE21 GLN A 64 -0.942 -8.260 1.852 1.00 35.43 H new ATOM 0 HE22 GLN A 64 -0.101 -9.729 1.343 1.00 35.43 H new ATOM 1036 N HIS A 65 2.548 -6.011 6.264 1.00 14.20 N ATOM 1037 CA HIS A 65 3.346 -5.469 7.337 1.00 63.43 C ATOM 1038 C HIS A 65 4.450 -6.470 7.649 1.00 75.54 C ATOM 1039 O HIS A 65 4.206 -7.661 7.835 1.00 50.04 O ATOM 1040 CB HIS A 65 2.500 -5.265 8.590 1.00 53.31 C ATOM 1041 CG HIS A 65 3.320 -4.665 9.694 1.00 41.40 C ATOM 1042 ND1 HIS A 65 4.047 -3.485 9.586 1.00 40.43 N ATOM 1043 CD2 HIS A 65 3.516 -5.203 10.929 1.00 73.52 C ATOM 1044 CE1 HIS A 65 4.650 -3.321 10.773 1.00 14.13 C ATOM 1045 NE2 HIS A 65 4.344 -4.333 11.601 1.00 31.45 N ATOM 0 H HIS A 65 1.598 -6.251 6.548 1.00 14.20 H new ATOM 0 HA HIS A 65 3.756 -4.505 7.034 1.00 63.43 H new ATOM 0 HB2 HIS A 65 1.656 -4.614 8.362 1.00 53.31 H new ATOM 0 HB3 HIS A 65 2.087 -6.220 8.915 1.00 53.31 H new ATOM 0 HD2 HIS A 65 3.104 -6.127 11.306 1.00 73.52 H new ATOM 0 HE1 HIS A 65 5.292 -2.491 11.027 1.00 14.13 H new ATOM 0 HE2 HIS A 65 4.669 -4.439 12.562 1.00 31.45 H new ATOM 1053 N GLY A 66 5.665 -5.965 7.725 1.00 23.23 N ATOM 1054 CA GLY A 66 6.866 -6.734 8.024 1.00 71.34 C ATOM 1055 C GLY A 66 7.288 -7.703 6.926 1.00 54.25 C ATOM 1056 O GLY A 66 8.167 -8.524 7.187 1.00 74.44 O ATOM 0 H GLY A 66 5.854 -4.974 7.576 1.00 23.23 H new ATOM 0 HA2 GLY A 66 7.686 -6.042 8.215 1.00 71.34 H new ATOM 0 HA3 GLY A 66 6.702 -7.296 8.943 1.00 71.34 H new ATOM 1060 N THR A 67 6.692 -7.687 5.732 1.00 52.24 N ATOM 1061 CA THR A 67 7.140 -8.609 4.696 1.00 13.50 C ATOM 1062 C THR A 67 8.527 -8.157 4.225 1.00 62.20 C ATOM 1063 O THR A 67 8.832 -6.960 4.237 1.00 24.12 O ATOM 1064 CB THR A 67 6.145 -8.638 3.528 1.00 30.03 C ATOM 1065 OG1 THR A 67 5.821 -7.338 3.084 1.00 54.05 O ATOM 1066 CG2 THR A 67 4.849 -9.360 3.912 1.00 73.15 C ATOM 0 H THR A 67 5.925 -7.068 5.467 1.00 52.24 H new ATOM 0 HA THR A 67 7.197 -9.622 5.095 1.00 13.50 H new ATOM 0 HB THR A 67 6.639 -9.180 2.722 1.00 30.03 H new ATOM 0 HG1 THR A 67 5.495 -7.379 2.161 1.00 54.05 H new ATOM 0 HG21 THR A 67 4.168 -9.362 3.061 1.00 73.15 H new ATOM 0 HG22 THR A 67 5.076 -10.387 4.197 1.00 73.15 H new ATOM 0 HG23 THR A 67 4.381 -8.845 4.751 1.00 73.15 H new ATOM 1074 N LEU A 68 9.392 -9.095 3.845 1.00 54.32 N ATOM 1075 CA LEU A 68 10.721 -8.783 3.344 1.00 53.42 C ATOM 1076 C LEU A 68 10.543 -8.633 1.844 1.00 23.32 C ATOM 1077 O LEU A 68 10.280 -9.609 1.147 1.00 61.05 O ATOM 1078 CB LEU A 68 11.726 -9.893 3.670 1.00 5.33 C ATOM 1079 CG LEU A 68 12.068 -10.000 5.166 1.00 11.21 C ATOM 1080 CD1 LEU A 68 13.002 -11.161 5.456 1.00 32.34 C ATOM 1081 CD2 LEU A 68 12.801 -8.754 5.648 1.00 13.50 C ATOM 0 H LEU A 68 9.187 -10.094 3.877 1.00 54.32 H new ATOM 0 HA LEU A 68 11.124 -7.882 3.806 1.00 53.42 H new ATOM 0 HB2 LEU A 68 11.323 -10.847 3.330 1.00 5.33 H new ATOM 0 HB3 LEU A 68 12.643 -9.716 3.109 1.00 5.33 H new ATOM 0 HG LEU A 68 11.113 -10.134 5.674 1.00 11.21 H new ATOM 0 HD11 LEU A 68 13.216 -11.198 6.524 1.00 32.34 H new ATOM 0 HD12 LEU A 68 12.529 -12.094 5.148 1.00 32.34 H new ATOM 0 HD13 LEU A 68 13.932 -11.026 4.904 1.00 32.34 H new ATOM 0 HD21 LEU A 68 13.031 -8.855 6.709 1.00 13.50 H new ATOM 0 HD22 LEU A 68 13.727 -8.636 5.085 1.00 13.50 H new ATOM 0 HD23 LEU A 68 12.170 -7.879 5.495 1.00 13.50 H new ATOM 1093 N LEU A 69 10.625 -7.400 1.366 1.00 21.42 N ATOM 1094 CA LEU A 69 10.490 -7.032 -0.036 1.00 1.21 C ATOM 1095 C LEU A 69 11.875 -6.602 -0.489 1.00 12.44 C ATOM 1096 O LEU A 69 12.448 -5.686 0.098 1.00 70.03 O ATOM 1097 CB LEU A 69 9.448 -5.909 -0.194 1.00 2.24 C ATOM 1098 CG LEU A 69 9.417 -5.276 -1.601 1.00 53.31 C ATOM 1099 CD1 LEU A 69 9.177 -6.284 -2.733 1.00 41.01 C ATOM 1100 CD2 LEU A 69 8.336 -4.192 -1.668 1.00 45.22 C ATOM 0 H LEU A 69 10.794 -6.595 1.969 1.00 21.42 H new ATOM 0 HA LEU A 69 10.133 -7.860 -0.649 1.00 1.21 H new ATOM 0 HB2 LEU A 69 8.460 -6.309 0.035 1.00 2.24 H new ATOM 0 HB3 LEU A 69 9.655 -5.130 0.540 1.00 2.24 H new ATOM 0 HG LEU A 69 10.409 -4.852 -1.755 1.00 53.31 H new ATOM 0 HD11 LEU A 69 9.169 -5.762 -3.690 1.00 41.01 H new ATOM 0 HD12 LEU A 69 9.974 -7.028 -2.733 1.00 41.01 H new ATOM 0 HD13 LEU A 69 8.218 -6.779 -2.582 1.00 41.01 H new ATOM 0 HD21 LEU A 69 8.323 -3.752 -2.665 1.00 45.22 H new ATOM 0 HD22 LEU A 69 7.363 -4.635 -1.454 1.00 45.22 H new ATOM 0 HD23 LEU A 69 8.552 -3.417 -0.932 1.00 45.22 H new ATOM 1112 N LYS A 70 12.424 -7.259 -1.513 1.00 2.50 N ATOM 1113 CA LYS A 70 13.753 -6.961 -2.055 1.00 42.13 C ATOM 1114 C LYS A 70 14.821 -6.990 -0.957 1.00 34.53 C ATOM 1115 O LYS A 70 15.731 -6.162 -0.945 1.00 51.12 O ATOM 1116 CB LYS A 70 13.721 -5.648 -2.856 1.00 61.22 C ATOM 1117 CG LYS A 70 12.755 -5.728 -4.050 1.00 1.05 C ATOM 1118 CD LYS A 70 12.060 -4.398 -4.336 1.00 51.12 C ATOM 1119 CE LYS A 70 12.952 -3.315 -4.944 1.00 24.31 C ATOM 1120 NZ LYS A 70 13.573 -3.712 -6.226 1.00 62.34 N ATOM 0 H LYS A 70 11.952 -8.023 -1.996 1.00 2.50 H new ATOM 0 HA LYS A 70 14.039 -7.744 -2.757 1.00 42.13 H new ATOM 0 HB2 LYS A 70 13.421 -4.830 -2.201 1.00 61.22 H new ATOM 0 HB3 LYS A 70 14.724 -5.417 -3.215 1.00 61.22 H new ATOM 0 HG2 LYS A 70 13.305 -6.044 -4.936 1.00 1.05 H new ATOM 0 HG3 LYS A 70 12.002 -6.492 -3.853 1.00 1.05 H new ATOM 0 HD2 LYS A 70 11.225 -4.581 -5.013 1.00 51.12 H new ATOM 0 HD3 LYS A 70 11.639 -4.019 -3.405 1.00 51.12 H new ATOM 0 HE2 LYS A 70 12.360 -2.413 -5.100 1.00 24.31 H new ATOM 0 HE3 LYS A 70 13.738 -3.061 -4.232 1.00 24.31 H new ATOM 0 HZ1 LYS A 70 14.023 -2.883 -6.665 1.00 62.34 H new ATOM 0 HZ2 LYS A 70 14.291 -4.444 -6.052 1.00 62.34 H new ATOM 0 HZ3 LYS A 70 12.843 -4.088 -6.864 1.00 62.34 H new ATOM 1134 N GLU A 71 14.685 -7.940 -0.024 1.00 71.21 N ATOM 1135 CA GLU A 71 15.597 -8.158 1.095 1.00 13.43 C ATOM 1136 C GLU A 71 15.654 -6.957 2.047 1.00 71.32 C ATOM 1137 O GLU A 71 16.683 -6.672 2.670 1.00 2.40 O ATOM 1138 CB GLU A 71 16.961 -8.657 0.581 1.00 33.11 C ATOM 1139 CG GLU A 71 16.741 -9.822 -0.395 1.00 23.44 C ATOM 1140 CD GLU A 71 18.000 -10.611 -0.699 1.00 73.14 C ATOM 1141 OE1 GLU A 71 18.242 -11.612 0.020 1.00 14.11 O ATOM 1142 OE2 GLU A 71 18.652 -10.317 -1.721 1.00 63.03 O ATOM 0 H GLU A 71 13.907 -8.600 -0.032 1.00 71.21 H new ATOM 0 HA GLU A 71 15.206 -8.957 1.725 1.00 13.43 H new ATOM 0 HB2 GLU A 71 17.494 -7.846 0.083 1.00 33.11 H new ATOM 0 HB3 GLU A 71 17.581 -8.980 1.417 1.00 33.11 H new ATOM 0 HG2 GLU A 71 15.992 -10.496 0.021 1.00 23.44 H new ATOM 0 HG3 GLU A 71 16.334 -9.431 -1.328 1.00 23.44 H new ATOM 1149 N LYS A 72 14.520 -6.266 2.188 1.00 63.21 N ATOM 1150 CA LYS A 72 14.330 -5.106 3.039 1.00 42.32 C ATOM 1151 C LYS A 72 12.954 -5.211 3.673 1.00 74.44 C ATOM 1152 O LYS A 72 11.941 -5.275 2.978 1.00 75.22 O ATOM 1153 CB LYS A 72 14.493 -3.819 2.209 1.00 21.53 C ATOM 1154 CG LYS A 72 15.890 -3.207 2.406 1.00 44.45 C ATOM 1155 CD LYS A 72 15.996 -2.445 3.734 1.00 41.24 C ATOM 1156 CE LYS A 72 15.278 -1.100 3.614 1.00 3.51 C ATOM 1157 NZ LYS A 72 14.873 -0.547 4.919 1.00 30.14 N ATOM 0 H LYS A 72 13.671 -6.520 1.683 1.00 63.21 H new ATOM 0 HA LYS A 72 15.078 -5.069 3.831 1.00 42.32 H new ATOM 0 HB2 LYS A 72 14.335 -4.041 1.154 1.00 21.53 H new ATOM 0 HB3 LYS A 72 13.731 -3.096 2.500 1.00 21.53 H new ATOM 0 HG2 LYS A 72 16.640 -3.997 2.380 1.00 44.45 H new ATOM 0 HG3 LYS A 72 16.110 -2.531 1.580 1.00 44.45 H new ATOM 0 HD2 LYS A 72 15.555 -3.033 4.538 1.00 41.24 H new ATOM 0 HD3 LYS A 72 17.043 -2.288 3.992 1.00 41.24 H new ATOM 0 HE2 LYS A 72 15.932 -0.388 3.111 1.00 3.51 H new ATOM 0 HE3 LYS A 72 14.395 -1.220 2.986 1.00 3.51 H new ATOM 0 HZ1 LYS A 72 13.885 -0.225 4.868 1.00 30.14 H new ATOM 0 HZ2 LYS A 72 14.960 -1.282 5.650 1.00 30.14 H new ATOM 0 HZ3 LYS A 72 15.487 0.257 5.161 1.00 30.14 H new ATOM 1171 N LYS A 73 12.902 -5.300 4.999 1.00 65.31 N ATOM 1172 CA LYS A 73 11.640 -5.385 5.704 1.00 33.11 C ATOM 1173 C LYS A 73 11.019 -4.004 5.660 1.00 44.43 C ATOM 1174 O LYS A 73 11.728 -2.994 5.740 1.00 14.42 O ATOM 1175 CB LYS A 73 11.856 -5.828 7.154 1.00 12.01 C ATOM 1176 CG LYS A 73 10.634 -6.604 7.651 1.00 65.40 C ATOM 1177 CD LYS A 73 10.944 -7.580 8.787 1.00 25.44 C ATOM 1178 CE LYS A 73 11.358 -6.895 10.085 1.00 53.23 C ATOM 1179 NZ LYS A 73 12.762 -6.413 10.089 1.00 2.11 N ATOM 0 H LYS A 73 13.724 -5.315 5.602 1.00 65.31 H new ATOM 0 HA LYS A 73 10.987 -6.123 5.237 1.00 33.11 H new ATOM 0 HB2 LYS A 73 12.747 -6.452 7.223 1.00 12.01 H new ATOM 0 HB3 LYS A 73 12.027 -4.958 7.787 1.00 12.01 H new ATOM 0 HG2 LYS A 73 9.878 -5.895 7.989 1.00 65.40 H new ATOM 0 HG3 LYS A 73 10.202 -7.157 6.817 1.00 65.40 H new ATOM 0 HD2 LYS A 73 10.065 -8.196 8.976 1.00 25.44 H new ATOM 0 HD3 LYS A 73 11.742 -8.252 8.470 1.00 25.44 H new ATOM 0 HE2 LYS A 73 10.694 -6.050 10.267 1.00 53.23 H new ATOM 0 HE3 LYS A 73 11.221 -7.592 10.912 1.00 53.23 H new ATOM 0 HZ1 LYS A 73 13.145 -6.468 11.054 1.00 2.11 H new ATOM 0 HZ2 LYS A 73 13.334 -7.006 9.455 1.00 2.11 H new ATOM 0 HZ3 LYS A 73 12.791 -5.426 9.761 1.00 2.11 H new ATOM 1193 N ILE A 74 9.701 -3.968 5.634 1.00 50.25 N ATOM 1194 CA ILE A 74 8.901 -2.750 5.569 1.00 61.23 C ATOM 1195 C ILE A 74 7.756 -2.785 6.581 1.00 33.24 C ATOM 1196 O ILE A 74 7.487 -3.821 7.190 1.00 32.32 O ATOM 1197 CB ILE A 74 8.439 -2.535 4.112 1.00 54.43 C ATOM 1198 CG1 ILE A 74 7.653 -3.760 3.596 1.00 42.11 C ATOM 1199 CG2 ILE A 74 9.652 -2.238 3.209 1.00 32.01 C ATOM 1200 CD1 ILE A 74 7.262 -3.666 2.129 1.00 3.43 C ATOM 0 H ILE A 74 9.133 -4.815 5.658 1.00 50.25 H new ATOM 0 HA ILE A 74 9.502 -1.886 5.854 1.00 61.23 H new ATOM 0 HB ILE A 74 7.769 -1.676 4.084 1.00 54.43 H new ATOM 0 HG12 ILE A 74 8.256 -4.656 3.745 1.00 42.11 H new ATOM 0 HG13 ILE A 74 6.751 -3.880 4.196 1.00 42.11 H new ATOM 0 HG21 ILE A 74 9.314 -2.088 2.184 1.00 32.01 H new ATOM 0 HG22 ILE A 74 10.155 -1.337 3.561 1.00 32.01 H new ATOM 0 HG23 ILE A 74 10.346 -3.078 3.243 1.00 32.01 H new ATOM 0 HD11 ILE A 74 6.713 -4.563 1.840 1.00 3.43 H new ATOM 0 HD12 ILE A 74 6.632 -2.790 1.976 1.00 3.43 H new ATOM 0 HD13 ILE A 74 8.160 -3.578 1.518 1.00 3.43 H new ATOM 1212 N ASN A 75 7.083 -1.654 6.784 1.00 50.44 N ATOM 1213 CA ASN A 75 5.966 -1.495 7.719 1.00 5.20 C ATOM 1214 C ASN A 75 4.710 -1.044 6.998 1.00 44.14 C ATOM 1215 O ASN A 75 4.836 -0.330 6.009 1.00 74.30 O ATOM 1216 CB ASN A 75 6.303 -0.427 8.783 1.00 72.44 C ATOM 1217 CG ASN A 75 6.722 0.929 8.220 1.00 64.20 C ATOM 1218 OD1 ASN A 75 7.901 1.259 8.167 1.00 54.33 O ATOM 1219 ND2 ASN A 75 5.797 1.776 7.807 1.00 3.33 N ATOM 0 H ASN A 75 7.306 -0.792 6.286 1.00 50.44 H new ATOM 0 HA ASN A 75 5.798 -2.465 8.187 1.00 5.20 H new ATOM 0 HB2 ASN A 75 5.432 -0.285 9.423 1.00 72.44 H new ATOM 0 HB3 ASN A 75 7.106 -0.806 9.416 1.00 72.44 H new ATOM 0 HD21 ASN A 75 6.068 2.692 7.449 1.00 3.33 H new ATOM 0 HD22 ASN A 75 4.812 1.514 7.846 1.00 3.33 H new ATOM 1226 N VAL A 76 3.526 -1.377 7.523 1.00 52.00 N ATOM 1227 CA VAL A 76 2.236 -0.989 6.965 1.00 42.33 C ATOM 1228 C VAL A 76 1.333 -0.501 8.114 1.00 43.23 C ATOM 1229 O VAL A 76 1.301 -1.119 9.185 1.00 73.21 O ATOM 1230 CB VAL A 76 1.603 -2.179 6.212 1.00 4.12 C ATOM 1231 CG1 VAL A 76 0.256 -1.779 5.599 1.00 75.12 C ATOM 1232 CG2 VAL A 76 2.472 -2.725 5.071 1.00 43.22 C ATOM 0 H VAL A 76 3.442 -1.939 8.370 1.00 52.00 H new ATOM 0 HA VAL A 76 2.361 -0.180 6.245 1.00 42.33 H new ATOM 0 HB VAL A 76 1.491 -2.957 6.967 1.00 4.12 H new ATOM 0 HG11 VAL A 76 -0.172 -2.632 5.073 1.00 75.12 H new ATOM 0 HG12 VAL A 76 -0.424 -1.462 6.390 1.00 75.12 H new ATOM 0 HG13 VAL A 76 0.405 -0.958 4.897 1.00 75.12 H new ATOM 0 HG21 VAL A 76 1.960 -3.559 4.591 1.00 43.22 H new ATOM 0 HG22 VAL A 76 2.648 -1.937 4.339 1.00 43.22 H new ATOM 0 HG23 VAL A 76 3.426 -3.068 5.472 1.00 43.22 H new ATOM 1242 N GLU A 77 0.614 0.604 7.905 1.00 21.43 N ATOM 1243 CA GLU A 77 -0.328 1.223 8.840 1.00 64.24 C ATOM 1244 C GLU A 77 -1.414 1.949 8.030 1.00 63.23 C ATOM 1245 O GLU A 77 -1.245 2.188 6.833 1.00 71.21 O ATOM 1246 CB GLU A 77 0.368 2.153 9.860 1.00 54.13 C ATOM 1247 CG GLU A 77 1.320 3.213 9.303 1.00 73.42 C ATOM 1248 CD GLU A 77 2.161 3.876 10.396 1.00 43.34 C ATOM 1249 OE1 GLU A 77 1.676 4.832 11.051 1.00 64.53 O ATOM 1250 OE2 GLU A 77 3.317 3.438 10.609 1.00 73.44 O ATOM 0 H GLU A 77 0.677 1.121 7.028 1.00 21.43 H new ATOM 0 HA GLU A 77 -0.791 0.444 9.445 1.00 64.24 H new ATOM 0 HB2 GLU A 77 -0.405 2.662 10.435 1.00 54.13 H new ATOM 0 HB3 GLU A 77 0.927 1.530 10.558 1.00 54.13 H new ATOM 0 HG2 GLU A 77 1.981 2.753 8.569 1.00 73.42 H new ATOM 0 HG3 GLU A 77 0.744 3.976 8.779 1.00 73.42 H new ATOM 1257 N LEU A 78 -2.548 2.279 8.654 1.00 44.52 N ATOM 1258 CA LEU A 78 -3.668 2.968 8.038 1.00 20.20 C ATOM 1259 C LEU A 78 -3.622 4.462 8.308 1.00 15.15 C ATOM 1260 O LEU A 78 -3.156 4.894 9.363 1.00 65.30 O ATOM 1261 CB LEU A 78 -4.956 2.434 8.678 1.00 21.54 C ATOM 1262 CG LEU A 78 -5.958 1.853 7.693 1.00 51.04 C ATOM 1263 CD1 LEU A 78 -6.453 2.883 6.671 1.00 72.34 C ATOM 1264 CD2 LEU A 78 -5.417 0.601 7.000 1.00 11.22 C ATOM 0 H LEU A 78 -2.710 2.063 9.638 1.00 44.52 H new ATOM 0 HA LEU A 78 -3.628 2.798 6.962 1.00 20.20 H new ATOM 0 HB2 LEU A 78 -4.693 1.665 9.405 1.00 21.54 H new ATOM 0 HB3 LEU A 78 -5.435 3.243 9.229 1.00 21.54 H new ATOM 0 HG LEU A 78 -6.824 1.557 8.285 1.00 51.04 H new ATOM 0 HD11 LEU A 78 -7.165 2.411 5.995 1.00 72.34 H new ATOM 0 HD12 LEU A 78 -6.939 3.708 7.192 1.00 72.34 H new ATOM 0 HD13 LEU A 78 -5.607 3.264 6.099 1.00 72.34 H new ATOM 0 HD21 LEU A 78 -6.164 0.218 6.305 1.00 11.22 H new ATOM 0 HD22 LEU A 78 -4.508 0.852 6.453 1.00 11.22 H new ATOM 0 HD23 LEU A 78 -5.193 -0.160 7.747 1.00 11.22 H new ATOM 1276 N THR A 79 -4.191 5.242 7.397 1.00 63.22 N ATOM 1277 CA THR A 79 -4.282 6.686 7.473 1.00 72.22 C ATOM 1278 C THR A 79 -5.637 7.124 6.899 1.00 31.52 C ATOM 1279 O THR A 79 -6.283 6.377 6.160 1.00 75.33 O ATOM 1280 CB THR A 79 -3.089 7.344 6.752 1.00 34.40 C ATOM 1281 OG1 THR A 79 -2.965 6.936 5.403 1.00 51.43 O ATOM 1282 CG2 THR A 79 -1.746 7.071 7.430 1.00 34.42 C ATOM 0 H THR A 79 -4.618 4.865 6.551 1.00 63.22 H new ATOM 0 HA THR A 79 -4.229 7.016 8.510 1.00 72.22 H new ATOM 0 HB THR A 79 -3.318 8.409 6.802 1.00 34.40 H new ATOM 0 HG1 THR A 79 -3.491 6.122 5.258 1.00 51.43 H new ATOM 0 HG21 THR A 79 -0.950 7.563 6.871 1.00 34.42 H new ATOM 0 HG22 THR A 79 -1.767 7.458 8.449 1.00 34.42 H new ATOM 0 HG23 THR A 79 -1.562 5.997 7.454 1.00 34.42 H new