USER MOD reduce.3.24.130724 H: found=0, std=0, add=646, rem=0, adj=11 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 16 THR OG1 : rot 180:sc= 0.851 USER MOD Set 1.2: A 70 LYS NZ :NH3+ -138:sc= 2.4 (180deg=0.981) USER MOD Single : A 10 SER OG : rot -117:sc= 0.447 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.197 X(o=-0.2,f=-0.28) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 27 SER OG : rot 33:sc= 1.26 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+ 172:sc= 0 (180deg=-0.0773) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0.106 USER MOD Single : A 55 GLN : amide:sc= -1.38 X(o=-1.4,f=-1.7) USER MOD Single : A 58 MET CE :methyl 175:sc= -0.191 (180deg=-0.247) USER MOD Single : A 64 GLN : amide:sc= 1.18 K(o=1.2,f=-0.0011) USER MOD Single : A 65 HIS : no HD1:sc= 0.201 K(o=0.2,f=-6.3!) USER MOD Single : A 67 THR OG1 : rot -86:sc= 1.26 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ -154:sc= -0.0662 (180deg=-0.571) USER MOD Single : A 75 ASN : amide:sc= -0.269 X(o=-0.27,f=0.0007) USER MOD Single : A 79 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N ARG A 3 -12.570 7.190 0.362 1.00 61.00 N ATOM 23 CA ARG A 3 -11.389 6.413 0.031 1.00 65.43 C ATOM 24 C ARG A 3 -10.361 6.496 1.147 1.00 11.02 C ATOM 25 O ARG A 3 -10.043 7.588 1.623 1.00 72.33 O ATOM 26 CB ARG A 3 -10.876 6.824 -1.349 1.00 65.41 C ATOM 27 CG ARG A 3 -10.409 8.276 -1.496 1.00 62.44 C ATOM 28 CD ARG A 3 -8.887 8.377 -1.522 1.00 21.23 C ATOM 29 NE ARG A 3 -8.498 9.631 -2.177 1.00 44.43 N ATOM 30 CZ ARG A 3 -7.849 10.671 -1.645 1.00 62.53 C ATOM 31 NH1 ARG A 3 -7.285 10.584 -0.447 1.00 75.10 N ATOM 32 NH2 ARG A 3 -7.781 11.800 -2.329 1.00 2.22 N ATOM 0 HA ARG A 3 -11.634 5.353 -0.043 1.00 65.43 H new ATOM 0 HB2 ARG A 3 -10.046 6.169 -1.614 1.00 65.41 H new ATOM 0 HB3 ARG A 3 -11.668 6.644 -2.076 1.00 65.41 H new ATOM 0 HG2 ARG A 3 -10.818 8.699 -2.414 1.00 62.44 H new ATOM 0 HG3 ARG A 3 -10.799 8.870 -0.670 1.00 62.44 H new ATOM 0 HD2 ARG A 3 -8.491 8.345 -0.507 1.00 21.23 H new ATOM 0 HD3 ARG A 3 -8.463 7.527 -2.057 1.00 21.23 H new ATOM 0 HE ARG A 3 -8.755 9.720 -3.160 1.00 44.43 H new ATOM 0 HH11 ARG A 3 -7.343 9.714 0.082 1.00 75.10 H new ATOM 0 HH12 ARG A 3 -6.793 11.387 -0.055 1.00 75.10 H new ATOM 0 HH21 ARG A 3 -8.220 11.867 -3.247 1.00 2.22 H new ATOM 0 HH22 ARG A 3 -7.290 12.604 -1.938 1.00 2.22 H new ATOM 46 N PHE A 4 -9.890 5.334 1.582 1.00 61.41 N ATOM 47 CA PHE A 4 -8.901 5.167 2.636 1.00 33.15 C ATOM 48 C PHE A 4 -7.515 5.133 1.983 1.00 13.43 C ATOM 49 O PHE A 4 -7.416 5.079 0.754 1.00 35.33 O ATOM 50 CB PHE A 4 -9.207 3.876 3.413 1.00 1.50 C ATOM 51 CG PHE A 4 -10.469 3.916 4.265 1.00 50.42 C ATOM 52 CD1 PHE A 4 -11.750 3.879 3.675 1.00 71.00 C ATOM 53 CD2 PHE A 4 -10.361 3.960 5.669 1.00 52.14 C ATOM 54 CE1 PHE A 4 -12.904 3.924 4.478 1.00 10.44 C ATOM 55 CE2 PHE A 4 -11.513 4.012 6.471 1.00 32.43 C ATOM 56 CZ PHE A 4 -12.787 4.004 5.877 1.00 23.44 C ATOM 0 H PHE A 4 -10.201 4.444 1.192 1.00 61.41 H new ATOM 0 HA PHE A 4 -8.929 5.992 3.348 1.00 33.15 H new ATOM 0 HB2 PHE A 4 -9.294 3.055 2.702 1.00 1.50 H new ATOM 0 HB3 PHE A 4 -8.359 3.650 4.059 1.00 1.50 H new ATOM 0 HD1 PHE A 4 -11.845 3.816 2.601 1.00 71.00 H new ATOM 0 HD2 PHE A 4 -9.385 3.954 6.132 1.00 52.14 H new ATOM 0 HE1 PHE A 4 -13.881 3.897 4.019 1.00 10.44 H new ATOM 0 HE2 PHE A 4 -11.420 4.058 7.546 1.00 32.43 H new ATOM 0 HZ PHE A 4 -13.673 4.059 6.493 1.00 23.44 H new ATOM 66 N ILE A 5 -6.454 5.289 2.777 1.00 2.35 N ATOM 67 CA ILE A 5 -5.060 5.283 2.331 1.00 64.44 C ATOM 68 C ILE A 5 -4.233 4.414 3.290 1.00 3.10 C ATOM 69 O ILE A 5 -4.516 4.372 4.494 1.00 74.52 O ATOM 70 CB ILE A 5 -4.487 6.724 2.247 1.00 32.15 C ATOM 71 CG1 ILE A 5 -5.400 7.744 1.533 1.00 74.13 C ATOM 72 CG2 ILE A 5 -3.114 6.767 1.538 1.00 2.51 C ATOM 73 CD1 ILE A 5 -5.631 8.984 2.379 1.00 73.35 C ATOM 0 H ILE A 5 -6.545 5.428 3.783 1.00 2.35 H new ATOM 0 HA ILE A 5 -5.008 4.863 1.327 1.00 64.44 H new ATOM 0 HB ILE A 5 -4.400 7.013 3.294 1.00 32.15 H new ATOM 0 HG12 ILE A 5 -4.950 8.031 0.583 1.00 74.13 H new ATOM 0 HG13 ILE A 5 -6.358 7.277 1.304 1.00 74.13 H new ATOM 0 HG21 ILE A 5 -2.754 7.795 1.504 1.00 2.51 H new ATOM 0 HG22 ILE A 5 -2.401 6.151 2.087 1.00 2.51 H new ATOM 0 HG23 ILE A 5 -3.217 6.384 0.523 1.00 2.51 H new ATOM 0 HD11 ILE A 5 -6.278 9.676 1.841 1.00 73.35 H new ATOM 0 HD12 ILE A 5 -6.105 8.700 3.319 1.00 73.35 H new ATOM 0 HD13 ILE A 5 -4.676 9.467 2.586 1.00 73.35 H new ATOM 85 N VAL A 6 -3.192 3.758 2.776 1.00 42.11 N ATOM 86 CA VAL A 6 -2.270 2.901 3.520 1.00 13.40 C ATOM 87 C VAL A 6 -0.906 3.597 3.529 1.00 12.13 C ATOM 88 O VAL A 6 -0.481 4.139 2.502 1.00 51.44 O ATOM 89 CB VAL A 6 -2.196 1.506 2.862 1.00 11.41 C ATOM 90 CG1 VAL A 6 -1.223 0.579 3.597 1.00 44.02 C ATOM 91 CG2 VAL A 6 -3.558 0.807 2.860 1.00 25.24 C ATOM 0 H VAL A 6 -2.959 3.813 1.785 1.00 42.11 H new ATOM 0 HA VAL A 6 -2.610 2.750 4.545 1.00 13.40 H new ATOM 0 HB VAL A 6 -1.855 1.685 1.842 1.00 11.41 H new ATOM 0 HG11 VAL A 6 -1.201 -0.392 3.102 1.00 44.02 H new ATOM 0 HG12 VAL A 6 -0.224 1.016 3.584 1.00 44.02 H new ATOM 0 HG13 VAL A 6 -1.550 0.452 4.629 1.00 44.02 H new ATOM 0 HG21 VAL A 6 -3.464 -0.171 2.389 1.00 25.24 H new ATOM 0 HG22 VAL A 6 -3.905 0.684 3.886 1.00 25.24 H new ATOM 0 HG23 VAL A 6 -4.276 1.410 2.304 1.00 25.24 H new ATOM 101 N PHE A 7 -0.230 3.606 4.681 1.00 42.12 N ATOM 102 CA PHE A 7 1.080 4.209 4.873 1.00 24.43 C ATOM 103 C PHE A 7 2.102 3.098 4.981 1.00 15.10 C ATOM 104 O PHE A 7 2.033 2.301 5.920 1.00 44.21 O ATOM 105 CB PHE A 7 1.146 5.078 6.136 1.00 11.22 C ATOM 106 CG PHE A 7 2.456 5.836 6.225 1.00 51.11 C ATOM 107 CD1 PHE A 7 2.665 6.981 5.434 1.00 15.52 C ATOM 108 CD2 PHE A 7 3.511 5.339 7.011 1.00 31.21 C ATOM 109 CE1 PHE A 7 3.925 7.598 5.404 1.00 55.04 C ATOM 110 CE2 PHE A 7 4.767 5.956 6.991 1.00 72.44 C ATOM 111 CZ PHE A 7 4.972 7.075 6.176 1.00 70.11 C ATOM 0 H PHE A 7 -0.597 3.178 5.531 1.00 42.12 H new ATOM 0 HA PHE A 7 1.283 4.859 4.022 1.00 24.43 H new ATOM 0 HB2 PHE A 7 0.316 5.784 6.136 1.00 11.22 H new ATOM 0 HB3 PHE A 7 1.029 4.448 7.018 1.00 11.22 H new ATOM 0 HD1 PHE A 7 1.853 7.386 4.848 1.00 15.52 H new ATOM 0 HD2 PHE A 7 3.350 4.473 7.636 1.00 31.21 H new ATOM 0 HE1 PHE A 7 4.087 8.471 4.789 1.00 55.04 H new ATOM 0 HE2 PHE A 7 5.572 5.572 7.600 1.00 72.44 H new ATOM 0 HZ PHE A 7 5.946 7.540 6.141 1.00 70.11 H new ATOM 121 N VAL A 8 3.042 3.047 4.042 1.00 60.51 N ATOM 122 CA VAL A 8 4.085 2.026 4.052 1.00 25.23 C ATOM 123 C VAL A 8 5.439 2.731 4.089 1.00 41.11 C ATOM 124 O VAL A 8 5.601 3.711 3.363 1.00 41.01 O ATOM 125 CB VAL A 8 3.953 1.105 2.819 1.00 41.53 C ATOM 126 CG1 VAL A 8 4.794 -0.168 2.986 1.00 24.44 C ATOM 127 CG2 VAL A 8 2.500 0.689 2.526 1.00 11.23 C ATOM 0 H VAL A 8 3.103 3.702 3.263 1.00 60.51 H new ATOM 0 HA VAL A 8 3.987 1.390 4.932 1.00 25.23 H new ATOM 0 HB VAL A 8 4.317 1.695 1.978 1.00 41.53 H new ATOM 0 HG11 VAL A 8 4.681 -0.797 2.103 1.00 24.44 H new ATOM 0 HG12 VAL A 8 5.843 0.102 3.108 1.00 24.44 H new ATOM 0 HG13 VAL A 8 4.456 -0.715 3.866 1.00 24.44 H new ATOM 0 HG21 VAL A 8 2.476 0.043 1.648 1.00 11.23 H new ATOM 0 HG22 VAL A 8 2.096 0.151 3.383 1.00 11.23 H new ATOM 0 HG23 VAL A 8 1.898 1.578 2.339 1.00 11.23 H new ATOM 137 N GLY A 9 6.403 2.283 4.907 1.00 11.33 N ATOM 138 CA GLY A 9 7.732 2.901 4.962 1.00 61.42 C ATOM 139 C GLY A 9 8.826 1.857 5.192 1.00 71.32 C ATOM 140 O GLY A 9 8.508 0.710 5.515 1.00 53.55 O ATOM 0 H GLY A 9 6.284 1.492 5.540 1.00 11.33 H new ATOM 0 HA2 GLY A 9 7.926 3.434 4.031 1.00 61.42 H new ATOM 0 HA3 GLY A 9 7.758 3.640 5.763 1.00 61.42 H new ATOM 144 N SER A 10 10.093 2.273 5.048 1.00 44.15 N ATOM 145 CA SER A 10 11.338 1.489 5.182 1.00 71.42 C ATOM 146 C SER A 10 11.628 0.742 3.865 1.00 24.44 C ATOM 147 O SER A 10 12.374 -0.239 3.846 1.00 51.21 O ATOM 148 CB SER A 10 11.235 0.489 6.341 1.00 13.01 C ATOM 149 OG SER A 10 12.470 -0.040 6.788 1.00 74.32 O ATOM 0 H SER A 10 10.294 3.246 4.816 1.00 44.15 H new ATOM 0 HA SER A 10 12.157 2.176 5.397 1.00 71.42 H new ATOM 0 HB2 SER A 10 10.742 0.979 7.181 1.00 13.01 H new ATOM 0 HB3 SER A 10 10.594 -0.337 6.032 1.00 13.01 H new ATOM 0 HG SER A 10 12.486 -1.008 6.635 1.00 74.32 H new ATOM 155 N LEU A 11 10.996 1.149 2.762 1.00 41.01 N ATOM 156 CA LEU A 11 11.129 0.522 1.452 1.00 40.23 C ATOM 157 C LEU A 11 12.587 0.402 1.003 1.00 61.44 C ATOM 158 O LEU A 11 13.402 1.253 1.365 1.00 20.33 O ATOM 159 CB LEU A 11 10.286 1.294 0.420 1.00 5.41 C ATOM 160 CG LEU A 11 8.791 0.923 0.450 1.00 20.52 C ATOM 161 CD1 LEU A 11 8.133 1.141 1.819 1.00 71.43 C ATOM 162 CD2 LEU A 11 8.023 1.801 -0.527 1.00 22.54 C ATOM 0 H LEU A 11 10.360 1.947 2.759 1.00 41.01 H new ATOM 0 HA LEU A 11 10.753 -0.498 1.530 1.00 40.23 H new ATOM 0 HB2 LEU A 11 10.391 2.363 0.603 1.00 5.41 H new ATOM 0 HB3 LEU A 11 10.681 1.101 -0.578 1.00 5.41 H new ATOM 0 HG LEU A 11 8.750 -0.136 0.196 1.00 20.52 H new ATOM 0 HD11 LEU A 11 7.081 0.859 1.766 1.00 71.43 H new ATOM 0 HD12 LEU A 11 8.636 0.527 2.566 1.00 71.43 H new ATOM 0 HD13 LEU A 11 8.214 2.192 2.098 1.00 71.43 H new ATOM 0 HD21 LEU A 11 6.966 1.535 -0.502 1.00 22.54 H new ATOM 0 HD22 LEU A 11 8.140 2.847 -0.245 1.00 22.54 H new ATOM 0 HD23 LEU A 11 8.411 1.651 -1.534 1.00 22.54 H new ATOM 174 N PRO A 12 12.920 -0.602 0.164 1.00 32.43 N ATOM 175 CA PRO A 12 14.274 -0.801 -0.336 1.00 10.30 C ATOM 176 C PRO A 12 14.824 0.482 -0.963 1.00 43.01 C ATOM 177 O PRO A 12 14.072 1.301 -1.500 1.00 43.33 O ATOM 178 CB PRO A 12 14.230 -1.991 -1.305 1.00 1.23 C ATOM 179 CG PRO A 12 12.753 -2.350 -1.455 1.00 51.14 C ATOM 180 CD PRO A 12 12.035 -1.655 -0.305 1.00 30.41 C ATOM 0 HA PRO A 12 14.967 -1.033 0.472 1.00 10.30 H new ATOM 0 HB2 PRO A 12 14.668 -1.728 -2.268 1.00 1.23 H new ATOM 0 HB3 PRO A 12 14.800 -2.834 -0.915 1.00 1.23 H new ATOM 0 HG2 PRO A 12 12.365 -2.015 -2.417 1.00 51.14 H new ATOM 0 HG3 PRO A 12 12.607 -3.429 -1.411 1.00 51.14 H new ATOM 0 HD2 PRO A 12 11.083 -1.241 -0.637 1.00 30.41 H new ATOM 0 HD3 PRO A 12 11.814 -2.360 0.496 1.00 30.41 H new ATOM 188 N ARG A 13 16.141 0.687 -0.877 1.00 74.23 N ATOM 189 CA ARG A 13 16.783 1.884 -1.422 1.00 51.01 C ATOM 190 C ARG A 13 16.549 1.996 -2.925 1.00 32.35 C ATOM 191 O ARG A 13 16.377 3.106 -3.431 1.00 61.31 O ATOM 192 CB ARG A 13 18.279 1.887 -1.068 1.00 12.11 C ATOM 193 CG ARG A 13 18.900 3.290 -1.121 1.00 64.52 C ATOM 194 CD ARG A 13 18.505 4.142 0.091 1.00 13.54 C ATOM 195 NE ARG A 13 18.854 5.550 -0.119 1.00 3.34 N ATOM 196 CZ ARG A 13 18.652 6.552 0.743 1.00 74.01 C ATOM 197 NH1 ARG A 13 18.136 6.347 1.955 1.00 61.33 N ATOM 198 NH2 ARG A 13 18.990 7.778 0.366 1.00 55.12 N ATOM 0 H ARG A 13 16.786 0.034 -0.432 1.00 74.23 H new ATOM 0 HA ARG A 13 16.331 2.765 -0.968 1.00 51.01 H new ATOM 0 HB2 ARG A 13 18.412 1.473 -0.068 1.00 12.11 H new ATOM 0 HB3 ARG A 13 18.812 1.232 -1.757 1.00 12.11 H new ATOM 0 HG2 ARG A 13 19.986 3.204 -1.165 1.00 64.52 H new ATOM 0 HG3 ARG A 13 18.583 3.792 -2.035 1.00 64.52 H new ATOM 0 HD2 ARG A 13 17.433 4.052 0.269 1.00 13.54 H new ATOM 0 HD3 ARG A 13 19.009 3.768 0.982 1.00 13.54 H new ATOM 0 HE ARG A 13 19.293 5.788 -1.008 1.00 3.34 H new ATOM 0 HH11 ARG A 13 17.883 5.404 2.249 1.00 61.33 H new ATOM 0 HH12 ARG A 13 17.995 7.134 2.589 1.00 61.33 H new ATOM 0 HH21 ARG A 13 19.391 7.935 -0.559 1.00 55.12 H new ATOM 0 HH22 ARG A 13 18.849 8.564 1.001 1.00 55.12 H new ATOM 212 N ASP A 14 16.444 0.853 -3.599 1.00 22.25 N ATOM 213 CA ASP A 14 16.220 0.744 -5.033 1.00 52.45 C ATOM 214 C ASP A 14 14.855 0.134 -5.348 1.00 53.32 C ATOM 215 O ASP A 14 14.711 -0.676 -6.264 1.00 34.44 O ATOM 216 CB ASP A 14 17.369 -0.010 -5.661 1.00 41.34 C ATOM 217 CG ASP A 14 17.492 0.151 -7.173 1.00 11.34 C ATOM 218 OD1 ASP A 14 16.949 1.114 -7.757 1.00 54.12 O ATOM 219 OD2 ASP A 14 18.289 -0.607 -7.771 1.00 35.44 O ATOM 0 H ASP A 14 16.516 -0.056 -3.141 1.00 22.25 H new ATOM 0 HA ASP A 14 16.195 1.741 -5.473 1.00 52.45 H new ATOM 0 HB2 ASP A 14 18.298 0.321 -5.198 1.00 41.34 H new ATOM 0 HB3 ASP A 14 17.258 -1.070 -5.431 1.00 41.34 H new ATOM 224 N ILE A 15 13.860 0.415 -4.502 1.00 51.44 N ATOM 225 CA ILE A 15 12.486 -0.056 -4.674 1.00 31.03 C ATOM 226 C ILE A 15 12.017 0.353 -6.079 1.00 11.14 C ATOM 227 O ILE A 15 12.351 1.447 -6.530 1.00 35.43 O ATOM 228 CB ILE A 15 11.584 0.501 -3.552 1.00 1.22 C ATOM 229 CG1 ILE A 15 10.121 0.070 -3.741 1.00 24.44 C ATOM 230 CG2 ILE A 15 11.629 2.029 -3.454 1.00 23.45 C ATOM 231 CD1 ILE A 15 9.798 -1.391 -3.453 1.00 45.21 C ATOM 0 H ILE A 15 13.990 0.985 -3.666 1.00 51.44 H new ATOM 0 HA ILE A 15 12.429 -1.142 -4.594 1.00 31.03 H new ATOM 0 HB ILE A 15 11.982 0.082 -2.628 1.00 1.22 H new ATOM 0 HG12 ILE A 15 9.497 0.690 -3.097 1.00 24.44 H new ATOM 0 HG13 ILE A 15 9.832 0.287 -4.769 1.00 24.44 H new ATOM 0 HG21 ILE A 15 10.975 2.361 -2.648 1.00 23.45 H new ATOM 0 HG22 ILE A 15 12.650 2.351 -3.249 1.00 23.45 H new ATOM 0 HG23 ILE A 15 11.294 2.464 -4.396 1.00 23.45 H new ATOM 0 HD11 ILE A 15 8.736 -1.569 -3.623 1.00 45.21 H new ATOM 0 HD12 ILE A 15 10.383 -2.030 -4.114 1.00 45.21 H new ATOM 0 HD13 ILE A 15 10.043 -1.620 -2.416 1.00 45.21 H new ATOM 243 N THR A 16 11.232 -0.483 -6.757 1.00 33.22 N ATOM 244 CA THR A 16 10.724 -0.194 -8.093 1.00 52.51 C ATOM 245 C THR A 16 9.201 -0.250 -8.052 1.00 53.41 C ATOM 246 O THR A 16 8.625 -1.006 -7.268 1.00 3.41 O ATOM 247 CB THR A 16 11.404 -1.110 -9.131 1.00 33.23 C ATOM 248 OG1 THR A 16 11.704 -2.370 -8.559 1.00 32.00 O ATOM 249 CG2 THR A 16 12.732 -0.516 -9.611 1.00 73.34 C ATOM 0 H THR A 16 10.930 -1.386 -6.390 1.00 33.22 H new ATOM 0 HA THR A 16 10.979 0.814 -8.421 1.00 52.51 H new ATOM 0 HB THR A 16 10.708 -1.210 -9.964 1.00 33.23 H new ATOM 0 HG1 THR A 16 12.133 -2.940 -9.230 1.00 32.00 H new ATOM 0 HG21 THR A 16 13.187 -1.185 -10.342 1.00 73.34 H new ATOM 0 HG22 THR A 16 12.551 0.455 -10.071 1.00 73.34 H new ATOM 0 HG23 THR A 16 13.405 -0.395 -8.762 1.00 73.34 H new ATOM 257 N ALA A 17 8.533 0.566 -8.870 1.00 54.52 N ATOM 258 CA ALA A 17 7.076 0.606 -8.912 1.00 45.43 C ATOM 259 C ALA A 17 6.498 -0.749 -9.318 1.00 21.22 C ATOM 260 O ALA A 17 5.396 -1.057 -8.882 1.00 4.30 O ATOM 261 CB ALA A 17 6.612 1.725 -9.847 1.00 23.01 C ATOM 0 H ALA A 17 8.986 1.212 -9.516 1.00 54.52 H new ATOM 0 HA ALA A 17 6.701 0.822 -7.912 1.00 45.43 H new ATOM 0 HB1 ALA A 17 5.523 1.749 -9.873 1.00 23.01 H new ATOM 0 HB2 ALA A 17 6.987 2.682 -9.484 1.00 23.01 H new ATOM 0 HB3 ALA A 17 6.995 1.543 -10.851 1.00 23.01 H new ATOM 267 N VAL A 18 7.213 -1.571 -10.096 1.00 52.33 N ATOM 268 CA VAL A 18 6.719 -2.892 -10.492 1.00 64.11 C ATOM 269 C VAL A 18 6.538 -3.763 -9.249 1.00 3.24 C ATOM 270 O VAL A 18 5.602 -4.556 -9.191 1.00 43.34 O ATOM 271 CB VAL A 18 7.643 -3.550 -11.545 1.00 71.12 C ATOM 272 CG1 VAL A 18 9.083 -3.777 -11.064 1.00 10.32 C ATOM 273 CG2 VAL A 18 7.077 -4.898 -12.018 1.00 64.30 C ATOM 0 H VAL A 18 8.137 -1.342 -10.463 1.00 52.33 H new ATOM 0 HA VAL A 18 5.747 -2.781 -10.972 1.00 64.11 H new ATOM 0 HB VAL A 18 7.676 -2.833 -12.365 1.00 71.12 H new ATOM 0 HG11 VAL A 18 9.664 -4.241 -11.861 1.00 10.32 H new ATOM 0 HG12 VAL A 18 9.533 -2.821 -10.797 1.00 10.32 H new ATOM 0 HG13 VAL A 18 9.076 -4.431 -10.192 1.00 10.32 H new ATOM 0 HG21 VAL A 18 7.748 -5.335 -12.757 1.00 64.30 H new ATOM 0 HG22 VAL A 18 6.985 -5.573 -11.167 1.00 64.30 H new ATOM 0 HG23 VAL A 18 6.095 -4.743 -12.466 1.00 64.30 H new ATOM 283 N GLU A 19 7.412 -3.617 -8.250 1.00 50.21 N ATOM 284 CA GLU A 19 7.348 -4.390 -7.016 1.00 55.30 C ATOM 285 C GLU A 19 6.099 -4.000 -6.266 1.00 72.44 C ATOM 286 O GLU A 19 5.339 -4.858 -5.838 1.00 41.52 O ATOM 287 CB GLU A 19 8.570 -4.068 -6.152 1.00 44.20 C ATOM 288 CG GLU A 19 9.851 -4.457 -6.871 1.00 15.54 C ATOM 289 CD GLU A 19 9.913 -5.947 -7.202 1.00 22.23 C ATOM 290 OE1 GLU A 19 9.360 -6.770 -6.445 1.00 21.45 O ATOM 291 OE2 GLU A 19 10.546 -6.280 -8.227 1.00 15.31 O ATOM 0 H GLU A 19 8.187 -2.954 -8.279 1.00 50.21 H new ATOM 0 HA GLU A 19 7.333 -5.456 -7.245 1.00 55.30 H new ATOM 0 HB2 GLU A 19 8.587 -3.003 -5.918 1.00 44.20 H new ATOM 0 HB3 GLU A 19 8.502 -4.601 -5.204 1.00 44.20 H new ATOM 0 HG2 GLU A 19 9.935 -3.881 -7.792 1.00 15.54 H new ATOM 0 HG3 GLU A 19 10.706 -4.191 -6.250 1.00 15.54 H new ATOM 298 N LEU A 20 5.883 -2.698 -6.130 1.00 14.43 N ATOM 299 CA LEU A 20 4.733 -2.143 -5.449 1.00 54.11 C ATOM 300 C LEU A 20 3.464 -2.613 -6.153 1.00 71.02 C ATOM 301 O LEU A 20 2.555 -3.155 -5.519 1.00 74.43 O ATOM 302 CB LEU A 20 4.874 -0.614 -5.430 1.00 74.12 C ATOM 303 CG LEU A 20 6.069 -0.143 -4.585 1.00 21.51 C ATOM 304 CD1 LEU A 20 6.082 1.378 -4.554 1.00 15.32 C ATOM 305 CD2 LEU A 20 6.042 -0.665 -3.145 1.00 63.22 C ATOM 0 H LEU A 20 6.517 -1.990 -6.499 1.00 14.43 H new ATOM 0 HA LEU A 20 4.672 -2.485 -4.416 1.00 54.11 H new ATOM 0 HB2 LEU A 20 4.989 -0.250 -6.451 1.00 74.12 H new ATOM 0 HB3 LEU A 20 3.958 -0.173 -5.036 1.00 74.12 H new ATOM 0 HG LEU A 20 6.967 -0.546 -5.054 1.00 21.51 H new ATOM 0 HD11 LEU A 20 6.926 1.723 -3.957 1.00 15.32 H new ATOM 0 HD12 LEU A 20 6.175 1.762 -5.570 1.00 15.32 H new ATOM 0 HD13 LEU A 20 5.154 1.741 -4.113 1.00 15.32 H new ATOM 0 HD21 LEU A 20 6.914 -0.294 -2.607 1.00 63.22 H new ATOM 0 HD22 LEU A 20 5.135 -0.318 -2.649 1.00 63.22 H new ATOM 0 HD23 LEU A 20 6.057 -1.755 -3.153 1.00 63.22 H new ATOM 317 N GLN A 21 3.391 -2.423 -7.468 1.00 1.41 N ATOM 318 CA GLN A 21 2.279 -2.794 -8.305 1.00 42.40 C ATOM 319 C GLN A 21 2.012 -4.298 -8.177 1.00 42.05 C ATOM 320 O GLN A 21 0.852 -4.700 -8.172 1.00 20.14 O ATOM 321 CB GLN A 21 2.608 -2.312 -9.729 1.00 73.03 C ATOM 322 CG GLN A 21 1.740 -2.965 -10.791 1.00 21.31 C ATOM 323 CD GLN A 21 1.770 -2.220 -12.122 1.00 53.14 C ATOM 324 OE1 GLN A 21 2.828 -1.900 -12.661 1.00 33.01 O ATOM 325 NE2 GLN A 21 0.622 -1.969 -12.723 1.00 23.31 N ATOM 0 H GLN A 21 4.147 -1.984 -7.993 1.00 1.41 H new ATOM 0 HA GLN A 21 1.344 -2.321 -8.005 1.00 42.40 H new ATOM 0 HB2 GLN A 21 2.482 -1.230 -9.779 1.00 73.03 H new ATOM 0 HB3 GLN A 21 3.656 -2.521 -9.945 1.00 73.03 H new ATOM 0 HG2 GLN A 21 2.075 -3.991 -10.947 1.00 21.31 H new ATOM 0 HG3 GLN A 21 0.712 -3.016 -10.432 1.00 21.31 H new ATOM 0 HE21 GLN A 21 -0.256 -2.234 -12.277 1.00 23.31 H new ATOM 0 HE22 GLN A 21 0.613 -1.510 -13.634 1.00 23.31 H new ATOM 334 N ASN A 22 3.052 -5.123 -8.041 1.00 10.25 N ATOM 335 CA ASN A 22 2.964 -6.571 -7.903 1.00 20.23 C ATOM 336 C ASN A 22 2.515 -7.009 -6.506 1.00 12.32 C ATOM 337 O ASN A 22 1.621 -7.847 -6.381 1.00 74.32 O ATOM 338 CB ASN A 22 4.339 -7.179 -8.216 1.00 12.30 C ATOM 339 CG ASN A 22 4.343 -8.675 -7.977 1.00 12.51 C ATOM 340 OD1 ASN A 22 3.540 -9.384 -8.572 1.00 13.45 O ATOM 341 ND2 ASN A 22 5.228 -9.180 -7.141 1.00 45.14 N ATOM 0 H ASN A 22 4.014 -4.784 -8.024 1.00 10.25 H new ATOM 0 HA ASN A 22 2.208 -6.927 -8.603 1.00 20.23 H new ATOM 0 HB2 ASN A 22 4.603 -6.973 -9.253 1.00 12.30 H new ATOM 0 HB3 ASN A 22 5.099 -6.706 -7.594 1.00 12.30 H new ATOM 0 HD21 ASN A 22 5.257 -10.186 -6.975 1.00 45.14 H new ATOM 0 HD22 ASN A 22 5.884 -8.565 -6.660 1.00 45.14 H new ATOM 348 N HIS A 23 3.094 -6.435 -5.452 1.00 72.12 N ATOM 349 CA HIS A 23 2.771 -6.771 -4.071 1.00 33.02 C ATOM 350 C HIS A 23 1.345 -6.380 -3.708 1.00 21.24 C ATOM 351 O HIS A 23 0.689 -7.127 -2.976 1.00 3.43 O ATOM 352 CB HIS A 23 3.774 -6.136 -3.093 1.00 64.34 C ATOM 353 CG HIS A 23 4.615 -7.175 -2.411 1.00 43.42 C ATOM 354 ND1 HIS A 23 5.736 -7.791 -2.967 1.00 20.11 N ATOM 355 CD2 HIS A 23 4.373 -7.694 -1.175 1.00 21.41 C ATOM 356 CE1 HIS A 23 6.163 -8.659 -2.038 1.00 33.20 C ATOM 357 NE2 HIS A 23 5.379 -8.603 -0.947 1.00 73.33 N ATOM 0 H HIS A 23 3.810 -5.714 -5.538 1.00 72.12 H new ATOM 0 HA HIS A 23 2.847 -7.855 -3.983 1.00 33.02 H new ATOM 0 HB2 HIS A 23 4.419 -5.442 -3.632 1.00 64.34 H new ATOM 0 HB3 HIS A 23 3.235 -5.555 -2.345 1.00 64.34 H new ATOM 0 HD2 HIS A 23 3.559 -7.443 -0.511 1.00 21.41 H new ATOM 0 HE1 HIS A 23 7.016 -9.311 -2.150 1.00 33.20 H new ATOM 0 HE2 HIS A 23 5.509 -9.145 -0.093 1.00 73.33 H new ATOM 365 N PHE A 24 0.841 -5.259 -4.237 1.00 31.10 N ATOM 366 CA PHE A 24 -0.514 -4.774 -3.971 1.00 21.44 C ATOM 367 C PHE A 24 -1.517 -5.150 -5.065 1.00 75.35 C ATOM 368 O PHE A 24 -2.707 -4.870 -4.909 1.00 31.40 O ATOM 369 CB PHE A 24 -0.511 -3.287 -3.625 1.00 2.20 C ATOM 370 CG PHE A 24 0.228 -3.008 -2.330 1.00 3.03 C ATOM 371 CD1 PHE A 24 -0.381 -3.255 -1.081 1.00 55.41 C ATOM 372 CD2 PHE A 24 1.548 -2.531 -2.372 1.00 15.32 C ATOM 373 CE1 PHE A 24 0.326 -3.007 0.112 1.00 44.14 C ATOM 374 CE2 PHE A 24 2.241 -2.261 -1.188 1.00 23.35 C ATOM 375 CZ PHE A 24 1.633 -2.496 0.055 1.00 23.53 C ATOM 0 H PHE A 24 1.370 -4.658 -4.869 1.00 31.10 H new ATOM 0 HA PHE A 24 -0.874 -5.299 -3.086 1.00 21.44 H new ATOM 0 HB2 PHE A 24 -0.046 -2.727 -4.436 1.00 2.20 H new ATOM 0 HB3 PHE A 24 -1.538 -2.932 -3.540 1.00 2.20 H new ATOM 0 HD1 PHE A 24 -1.391 -3.635 -1.040 1.00 55.41 H new ATOM 0 HD2 PHE A 24 2.031 -2.372 -3.325 1.00 15.32 H new ATOM 0 HE1 PHE A 24 -0.135 -3.209 1.067 1.00 44.14 H new ATOM 0 HE2 PHE A 24 3.247 -1.870 -1.230 1.00 23.35 H new ATOM 0 HZ PHE A 24 2.170 -2.284 0.968 1.00 23.53 H new ATOM 385 N LYS A 25 -1.096 -5.860 -6.118 1.00 73.45 N ATOM 386 CA LYS A 25 -1.920 -6.301 -7.233 1.00 72.02 C ATOM 387 C LYS A 25 -3.186 -7.020 -6.777 1.00 30.03 C ATOM 388 O LYS A 25 -4.247 -6.824 -7.375 1.00 65.04 O ATOM 389 CB LYS A 25 -1.054 -7.230 -8.093 1.00 64.10 C ATOM 390 CG LYS A 25 -1.325 -7.081 -9.580 1.00 13.35 C ATOM 391 CD LYS A 25 -0.562 -8.182 -10.325 1.00 73.20 C ATOM 392 CE LYS A 25 -0.667 -8.101 -11.850 1.00 3.43 C ATOM 393 NZ LYS A 25 0.321 -8.987 -12.503 1.00 2.44 N ATOM 0 H LYS A 25 -0.124 -6.153 -6.214 1.00 73.45 H new ATOM 0 HA LYS A 25 -2.258 -5.433 -7.799 1.00 72.02 H new ATOM 0 HB2 LYS A 25 -0.002 -7.022 -7.898 1.00 64.10 H new ATOM 0 HB3 LYS A 25 -1.235 -8.264 -7.798 1.00 64.10 H new ATOM 0 HG2 LYS A 25 -2.394 -7.159 -9.780 1.00 13.35 H new ATOM 0 HG3 LYS A 25 -1.006 -6.098 -9.927 1.00 13.35 H new ATOM 0 HD2 LYS A 25 0.490 -8.134 -10.042 1.00 73.20 H new ATOM 0 HD3 LYS A 25 -0.936 -9.152 -9.998 1.00 73.20 H new ATOM 0 HE2 LYS A 25 -1.673 -8.381 -12.163 1.00 3.43 H new ATOM 0 HE3 LYS A 25 -0.507 -7.073 -12.174 1.00 3.43 H new ATOM 0 HZ1 LYS A 25 0.226 -8.911 -13.536 1.00 2.44 H new ATOM 0 HZ2 LYS A 25 1.281 -8.703 -12.222 1.00 2.44 H new ATOM 0 HZ3 LYS A 25 0.151 -9.971 -12.211 1.00 2.44 H new ATOM 407 N ASN A 26 -3.087 -7.873 -5.751 1.00 62.33 N ATOM 408 CA ASN A 26 -4.234 -8.608 -5.226 1.00 43.11 C ATOM 409 C ASN A 26 -5.213 -7.623 -4.584 1.00 2.51 C ATOM 410 O ASN A 26 -6.397 -7.638 -4.905 1.00 4.53 O ATOM 411 CB ASN A 26 -3.784 -9.700 -4.242 1.00 63.13 C ATOM 412 CG ASN A 26 -4.931 -10.581 -3.787 1.00 52.11 C ATOM 413 OD1 ASN A 26 -5.994 -10.623 -4.399 1.00 11.12 O ATOM 414 ND2 ASN A 26 -4.735 -11.320 -2.713 1.00 32.43 N ATOM 0 H ASN A 26 -2.212 -8.070 -5.266 1.00 62.33 H new ATOM 0 HA ASN A 26 -4.745 -9.118 -6.043 1.00 43.11 H new ATOM 0 HB2 ASN A 26 -3.021 -10.318 -4.715 1.00 63.13 H new ATOM 0 HB3 ASN A 26 -3.322 -9.233 -3.372 1.00 63.13 H new ATOM 0 HD21 ASN A 26 -5.473 -11.939 -2.378 1.00 32.43 H new ATOM 0 HD22 ASN A 26 -3.845 -11.272 -2.217 1.00 32.43 H new ATOM 421 N SER A 27 -4.709 -6.737 -3.718 1.00 70.22 N ATOM 422 CA SER A 27 -5.489 -5.712 -3.023 1.00 23.13 C ATOM 423 C SER A 27 -6.059 -4.646 -3.976 1.00 24.24 C ATOM 424 O SER A 27 -6.988 -3.952 -3.589 1.00 65.43 O ATOM 425 CB SER A 27 -4.646 -5.064 -1.910 1.00 52.11 C ATOM 426 OG SER A 27 -3.274 -4.979 -2.247 1.00 1.34 O ATOM 0 H SER A 27 -3.718 -6.714 -3.476 1.00 70.22 H new ATOM 0 HA SER A 27 -6.348 -6.212 -2.575 1.00 23.13 H new ATOM 0 HB2 SER A 27 -5.029 -4.064 -1.705 1.00 52.11 H new ATOM 0 HB3 SER A 27 -4.756 -5.642 -0.992 1.00 52.11 H new ATOM 0 HG SER A 27 -3.183 -4.835 -3.212 1.00 1.34 H new ATOM 432 N SER A 28 -5.552 -4.520 -5.205 1.00 11.25 N ATOM 433 CA SER A 28 -6.003 -3.570 -6.219 1.00 10.52 C ATOM 434 C SER A 28 -6.168 -2.126 -5.689 1.00 54.12 C ATOM 435 O SER A 28 -7.297 -1.679 -5.443 1.00 52.13 O ATOM 436 CB SER A 28 -7.267 -4.149 -6.872 1.00 20.24 C ATOM 437 OG SER A 28 -7.678 -3.412 -8.007 1.00 43.13 O ATOM 0 H SER A 28 -4.782 -5.104 -5.532 1.00 11.25 H new ATOM 0 HA SER A 28 -5.231 -3.453 -6.980 1.00 10.52 H new ATOM 0 HB2 SER A 28 -7.081 -5.183 -7.162 1.00 20.24 H new ATOM 0 HB3 SER A 28 -8.075 -4.164 -6.141 1.00 20.24 H new ATOM 0 HG SER A 28 -8.484 -3.820 -8.388 1.00 43.13 H new ATOM 443 N PRO A 29 -5.063 -1.378 -5.505 1.00 61.12 N ATOM 444 CA PRO A 29 -5.096 0.005 -5.035 1.00 14.25 C ATOM 445 C PRO A 29 -5.733 0.918 -6.087 1.00 71.25 C ATOM 446 O PRO A 29 -5.958 0.535 -7.236 1.00 71.41 O ATOM 447 CB PRO A 29 -3.639 0.375 -4.750 1.00 3.51 C ATOM 448 CG PRO A 29 -2.865 -0.504 -5.728 1.00 52.42 C ATOM 449 CD PRO A 29 -3.687 -1.788 -5.753 1.00 10.23 C ATOM 0 HA PRO A 29 -5.705 0.123 -4.139 1.00 14.25 H new ATOM 0 HB2 PRO A 29 -3.450 1.435 -4.923 1.00 3.51 H new ATOM 0 HB3 PRO A 29 -3.364 0.167 -3.716 1.00 3.51 H new ATOM 0 HG2 PRO A 29 -2.798 -0.048 -6.716 1.00 52.42 H new ATOM 0 HG3 PRO A 29 -1.845 -0.684 -5.390 1.00 52.42 H new ATOM 0 HD2 PRO A 29 -3.596 -2.293 -6.715 1.00 10.23 H new ATOM 0 HD3 PRO A 29 -3.343 -2.488 -4.992 1.00 10.23 H new ATOM 457 N ASP A 30 -6.126 2.115 -5.668 1.00 35.12 N ATOM 458 CA ASP A 30 -6.738 3.132 -6.515 1.00 71.23 C ATOM 459 C ASP A 30 -5.629 3.901 -7.222 1.00 23.01 C ATOM 460 O ASP A 30 -5.735 4.202 -8.412 1.00 50.33 O ATOM 461 CB ASP A 30 -7.603 4.075 -5.672 1.00 61.45 C ATOM 462 CG ASP A 30 -7.964 5.356 -6.424 1.00 72.32 C ATOM 463 OD1 ASP A 30 -8.450 5.262 -7.577 1.00 15.44 O ATOM 464 OD2 ASP A 30 -7.814 6.446 -5.834 1.00 24.34 O ATOM 0 H ASP A 30 -6.024 2.414 -4.698 1.00 35.12 H new ATOM 0 HA ASP A 30 -7.386 2.663 -7.256 1.00 71.23 H new ATOM 0 HB2 ASP A 30 -8.517 3.560 -5.376 1.00 61.45 H new ATOM 0 HB3 ASP A 30 -7.071 4.331 -4.756 1.00 61.45 H new ATOM 469 N GLN A 31 -4.559 4.214 -6.493 1.00 70.42 N ATOM 470 CA GLN A 31 -3.394 4.926 -6.997 1.00 31.44 C ATOM 471 C GLN A 31 -2.170 4.447 -6.215 1.00 11.44 C ATOM 472 O GLN A 31 -2.321 3.838 -5.154 1.00 34.34 O ATOM 473 CB GLN A 31 -3.620 6.449 -6.945 1.00 54.42 C ATOM 474 CG GLN A 31 -3.377 7.112 -8.309 1.00 34.32 C ATOM 475 CD GLN A 31 -4.064 8.474 -8.417 1.00 71.43 C ATOM 476 OE1 GLN A 31 -3.699 9.436 -7.743 1.00 44.42 O ATOM 477 NE2 GLN A 31 -5.086 8.603 -9.246 1.00 63.31 N ATOM 0 H GLN A 31 -4.480 3.970 -5.506 1.00 70.42 H new ATOM 0 HA GLN A 31 -3.220 4.706 -8.050 1.00 31.44 H new ATOM 0 HB2 GLN A 31 -4.640 6.654 -6.619 1.00 54.42 H new ATOM 0 HB3 GLN A 31 -2.954 6.890 -6.204 1.00 54.42 H new ATOM 0 HG2 GLN A 31 -2.305 7.233 -8.467 1.00 34.32 H new ATOM 0 HG3 GLN A 31 -3.744 6.458 -9.100 1.00 34.32 H new ATOM 0 HE21 GLN A 31 -5.392 7.807 -9.807 1.00 63.31 H new ATOM 0 HE22 GLN A 31 -5.569 9.498 -9.325 1.00 63.31 H new ATOM 486 N ILE A 32 -0.976 4.694 -6.757 1.00 2.13 N ATOM 487 CA ILE A 32 0.319 4.293 -6.211 1.00 51.23 C ATOM 488 C ILE A 32 1.261 5.484 -6.325 1.00 23.44 C ATOM 489 O ILE A 32 1.405 6.064 -7.405 1.00 31.31 O ATOM 490 CB ILE A 32 0.835 3.075 -7.030 1.00 14.13 C ATOM 491 CG1 ILE A 32 -0.047 1.846 -6.731 1.00 65.41 C ATOM 492 CG2 ILE A 32 2.311 2.690 -6.792 1.00 73.21 C ATOM 493 CD1 ILE A 32 0.054 0.745 -7.793 1.00 71.34 C ATOM 0 H ILE A 32 -0.883 5.206 -7.634 1.00 2.13 H new ATOM 0 HA ILE A 32 0.250 3.999 -5.164 1.00 51.23 H new ATOM 0 HB ILE A 32 0.773 3.389 -8.072 1.00 14.13 H new ATOM 0 HG12 ILE A 32 0.237 1.433 -5.763 1.00 65.41 H new ATOM 0 HG13 ILE A 32 -1.086 2.166 -6.649 1.00 65.41 H new ATOM 0 HG21 ILE A 32 2.567 1.830 -7.411 1.00 73.21 H new ATOM 0 HG22 ILE A 32 2.953 3.531 -7.055 1.00 73.21 H new ATOM 0 HG23 ILE A 32 2.456 2.437 -5.742 1.00 73.21 H new ATOM 0 HD11 ILE A 32 -0.593 -0.088 -7.517 1.00 71.34 H new ATOM 0 HD12 ILE A 32 -0.258 1.142 -8.759 1.00 71.34 H new ATOM 0 HD13 ILE A 32 1.085 0.397 -7.859 1.00 71.34 H new ATOM 505 N ARG A 33 1.908 5.845 -5.221 1.00 2.00 N ATOM 506 CA ARG A 33 2.866 6.947 -5.139 1.00 23.44 C ATOM 507 C ARG A 33 4.025 6.544 -4.228 1.00 55.03 C ATOM 508 O ARG A 33 3.868 6.523 -3.009 1.00 34.32 O ATOM 509 CB ARG A 33 2.178 8.247 -4.671 1.00 42.01 C ATOM 510 CG ARG A 33 2.120 9.282 -5.808 1.00 14.42 C ATOM 511 CD ARG A 33 1.552 10.607 -5.288 1.00 51.24 C ATOM 512 NE ARG A 33 1.689 11.708 -6.255 1.00 21.43 N ATOM 513 CZ ARG A 33 1.517 13.005 -5.977 1.00 2.12 C ATOM 514 NH1 ARG A 33 1.088 13.388 -4.779 1.00 13.10 N ATOM 515 NH2 ARG A 33 1.761 13.933 -6.895 1.00 45.43 N ATOM 0 H ARG A 33 1.777 5.365 -4.330 1.00 2.00 H new ATOM 0 HA ARG A 33 3.269 7.153 -6.131 1.00 23.44 H new ATOM 0 HB2 ARG A 33 1.168 8.024 -4.326 1.00 42.01 H new ATOM 0 HB3 ARG A 33 2.720 8.664 -3.822 1.00 42.01 H new ATOM 0 HG2 ARG A 33 3.118 9.441 -6.216 1.00 14.42 H new ATOM 0 HG3 ARG A 33 1.499 8.906 -6.621 1.00 14.42 H new ATOM 0 HD2 ARG A 33 0.498 10.474 -5.044 1.00 51.24 H new ATOM 0 HD3 ARG A 33 2.062 10.877 -4.363 1.00 51.24 H new ATOM 0 HE ARG A 33 1.935 11.462 -7.214 1.00 21.43 H new ATOM 0 HH11 ARG A 33 0.887 12.691 -4.062 1.00 13.10 H new ATOM 0 HH12 ARG A 33 0.960 14.379 -4.576 1.00 13.10 H new ATOM 0 HH21 ARG A 33 2.083 13.660 -7.823 1.00 45.43 H new ATOM 0 HH22 ARG A 33 1.626 14.919 -6.672 1.00 45.43 H new ATOM 529 N LEU A 34 5.180 6.222 -4.815 1.00 3.23 N ATOM 530 CA LEU A 34 6.402 5.837 -4.102 1.00 43.52 C ATOM 531 C LEU A 34 7.228 7.112 -3.912 1.00 33.13 C ATOM 532 O LEU A 34 7.451 7.818 -4.894 1.00 12.12 O ATOM 533 CB LEU A 34 7.168 4.763 -4.927 1.00 54.32 C ATOM 534 CG LEU A 34 8.499 4.184 -4.363 1.00 1.22 C ATOM 535 CD1 LEU A 34 9.690 5.085 -4.717 1.00 51.04 C ATOM 536 CD2 LEU A 34 8.437 4.047 -2.845 1.00 72.42 C ATOM 0 H LEU A 34 5.295 6.222 -5.828 1.00 3.23 H new ATOM 0 HA LEU A 34 6.186 5.395 -3.129 1.00 43.52 H new ATOM 0 HB2 LEU A 34 6.488 3.927 -5.089 1.00 54.32 H new ATOM 0 HB3 LEU A 34 7.385 5.192 -5.905 1.00 54.32 H new ATOM 0 HG LEU A 34 8.634 3.202 -4.817 1.00 1.22 H new ATOM 0 HD11 LEU A 34 10.605 4.655 -4.310 1.00 51.04 H new ATOM 0 HD12 LEU A 34 9.777 5.164 -5.801 1.00 51.04 H new ATOM 0 HD13 LEU A 34 9.535 6.077 -4.292 1.00 51.04 H new ATOM 0 HD21 LEU A 34 9.379 3.640 -2.478 1.00 72.42 H new ATOM 0 HD22 LEU A 34 8.265 5.026 -2.398 1.00 72.42 H new ATOM 0 HD23 LEU A 34 7.622 3.376 -2.573 1.00 72.42 H new ATOM 548 N ARG A 35 7.622 7.459 -2.678 1.00 74.03 N ATOM 549 CA ARG A 35 8.444 8.633 -2.372 1.00 44.13 C ATOM 550 C ARG A 35 9.746 8.169 -1.732 1.00 11.43 C ATOM 551 O ARG A 35 9.839 8.006 -0.510 1.00 61.02 O ATOM 552 CB ARG A 35 7.710 9.695 -1.528 1.00 22.03 C ATOM 553 CG ARG A 35 7.189 10.857 -2.385 1.00 12.11 C ATOM 554 CD ARG A 35 8.310 11.821 -2.813 1.00 74.04 C ATOM 555 NE ARG A 35 7.828 12.822 -3.783 1.00 31.01 N ATOM 556 CZ ARG A 35 7.954 14.155 -3.717 1.00 42.05 C ATOM 557 NH1 ARG A 35 8.706 14.760 -2.803 1.00 64.32 N ATOM 558 NH2 ARG A 35 7.305 14.902 -4.600 1.00 73.53 N ATOM 0 H ARG A 35 7.372 6.919 -1.850 1.00 74.03 H new ATOM 0 HA ARG A 35 8.668 9.147 -3.307 1.00 44.13 H new ATOM 0 HB2 ARG A 35 6.875 9.228 -1.006 1.00 22.03 H new ATOM 0 HB3 ARG A 35 8.386 10.082 -0.766 1.00 22.03 H new ATOM 0 HG2 ARG A 35 6.698 10.458 -3.273 1.00 12.11 H new ATOM 0 HG3 ARG A 35 6.434 11.408 -1.824 1.00 12.11 H new ATOM 0 HD2 ARG A 35 8.709 12.328 -1.935 1.00 74.04 H new ATOM 0 HD3 ARG A 35 9.130 11.253 -3.253 1.00 74.04 H new ATOM 0 HE ARG A 35 7.341 12.457 -4.601 1.00 31.01 H new ATOM 0 HH11 ARG A 35 9.216 14.207 -2.115 1.00 64.32 H new ATOM 0 HH12 ARG A 35 8.773 15.778 -2.790 1.00 64.32 H new ATOM 0 HH21 ARG A 35 6.723 14.460 -5.312 1.00 73.53 H new ATOM 0 HH22 ARG A 35 7.387 15.918 -4.567 1.00 73.53 H new ATOM 572 N ALA A 36 10.760 7.949 -2.562 1.00 71.23 N ATOM 573 CA ALA A 36 12.086 7.526 -2.139 1.00 25.15 C ATOM 574 C ALA A 36 12.726 8.586 -1.233 1.00 32.12 C ATOM 575 O ALA A 36 13.543 8.252 -0.376 1.00 71.31 O ATOM 576 CB ALA A 36 12.934 7.275 -3.374 1.00 31.02 C ATOM 0 H ALA A 36 10.678 8.063 -3.572 1.00 71.23 H new ATOM 0 HA ALA A 36 12.014 6.605 -1.560 1.00 25.15 H new ATOM 0 HB1 ALA A 36 13.932 6.957 -3.072 1.00 31.02 H new ATOM 0 HB2 ALA A 36 12.473 6.495 -3.980 1.00 31.02 H new ATOM 0 HB3 ALA A 36 13.007 8.193 -3.958 1.00 31.02 H new ATOM 582 N ASP A 37 12.243 9.832 -1.311 1.00 62.25 N ATOM 583 CA ASP A 37 12.676 10.993 -0.534 1.00 53.41 C ATOM 584 C ASP A 37 12.684 10.653 0.960 1.00 22.11 C ATOM 585 O ASP A 37 13.507 11.175 1.712 1.00 0.45 O ATOM 586 CB ASP A 37 11.657 12.132 -0.703 1.00 42.51 C ATOM 587 CG ASP A 37 11.541 12.766 -2.084 1.00 31.41 C ATOM 588 OD1 ASP A 37 11.549 12.033 -3.098 1.00 12.05 O ATOM 589 OD2 ASP A 37 11.257 13.981 -2.141 1.00 10.12 O ATOM 0 H ASP A 37 11.492 10.068 -1.960 1.00 62.25 H new ATOM 0 HA ASP A 37 13.669 11.279 -0.882 1.00 53.41 H new ATOM 0 HB2 ASP A 37 10.675 11.750 -0.423 1.00 42.51 H new ATOM 0 HB3 ASP A 37 11.908 12.918 0.009 1.00 42.51 H new ATOM 594 N LYS A 38 11.763 9.777 1.388 1.00 24.15 N ATOM 595 CA LYS A 38 11.604 9.302 2.759 1.00 4.12 C ATOM 596 C LYS A 38 11.475 7.772 2.826 1.00 11.13 C ATOM 597 O LYS A 38 11.303 7.236 3.920 1.00 63.34 O ATOM 598 CB LYS A 38 10.435 10.040 3.431 1.00 13.34 C ATOM 599 CG LYS A 38 10.775 11.467 3.888 1.00 52.14 C ATOM 600 CD LYS A 38 11.611 11.487 5.178 1.00 63.44 C ATOM 601 CE LYS A 38 11.864 12.912 5.682 1.00 74.05 C ATOM 602 NZ LYS A 38 10.630 13.593 6.123 1.00 40.15 N ATOM 0 H LYS A 38 11.079 9.365 0.753 1.00 24.15 H new ATOM 0 HA LYS A 38 12.508 9.535 3.322 1.00 4.12 H new ATOM 0 HB2 LYS A 38 9.598 10.083 2.735 1.00 13.34 H new ATOM 0 HB3 LYS A 38 10.103 9.463 4.294 1.00 13.34 H new ATOM 0 HG2 LYS A 38 11.322 11.978 3.096 1.00 52.14 H new ATOM 0 HG3 LYS A 38 9.852 12.024 4.048 1.00 52.14 H new ATOM 0 HD2 LYS A 38 11.097 10.916 5.951 1.00 63.44 H new ATOM 0 HD3 LYS A 38 12.565 10.992 4.998 1.00 63.44 H new ATOM 0 HE2 LYS A 38 12.571 12.879 6.511 1.00 74.05 H new ATOM 0 HE3 LYS A 38 12.331 13.495 4.888 1.00 74.05 H new ATOM 0 HZ1 LYS A 38 10.875 14.496 6.577 1.00 40.15 H new ATOM 0 HZ2 LYS A 38 10.020 13.774 5.300 1.00 40.15 H new ATOM 0 HZ3 LYS A 38 10.124 12.990 6.803 1.00 40.15 H new ATOM 616 N GLY A 39 11.589 7.048 1.706 1.00 24.35 N ATOM 617 CA GLY A 39 11.480 5.589 1.658 1.00 54.13 C ATOM 618 C GLY A 39 10.097 5.108 2.076 1.00 3.31 C ATOM 619 O GLY A 39 9.983 4.063 2.720 1.00 52.24 O ATOM 0 H GLY A 39 11.763 7.469 0.793 1.00 24.35 H new ATOM 0 HA2 GLY A 39 11.695 5.242 0.647 1.00 54.13 H new ATOM 0 HA3 GLY A 39 12.231 5.147 2.313 1.00 54.13 H new ATOM 623 N ILE A 40 9.055 5.870 1.745 1.00 73.13 N ATOM 624 CA ILE A 40 7.669 5.582 2.068 1.00 53.02 C ATOM 625 C ILE A 40 6.821 5.574 0.798 1.00 45.42 C ATOM 626 O ILE A 40 7.302 5.933 -0.281 1.00 62.43 O ATOM 627 CB ILE A 40 7.161 6.559 3.160 1.00 25.14 C ATOM 628 CG1 ILE A 40 7.556 8.025 2.971 1.00 64.15 C ATOM 629 CG2 ILE A 40 7.702 6.149 4.542 1.00 12.03 C ATOM 630 CD1 ILE A 40 7.061 8.664 1.683 1.00 55.11 C ATOM 0 H ILE A 40 9.164 6.739 1.223 1.00 73.13 H new ATOM 0 HA ILE A 40 7.582 4.582 2.493 1.00 53.02 H new ATOM 0 HB ILE A 40 6.076 6.487 3.079 1.00 25.14 H new ATOM 0 HG12 ILE A 40 7.174 8.600 3.814 1.00 64.15 H new ATOM 0 HG13 ILE A 40 8.643 8.099 3.001 1.00 64.15 H new ATOM 0 HG21 ILE A 40 7.336 6.845 5.297 1.00 12.03 H new ATOM 0 HG22 ILE A 40 7.362 5.142 4.782 1.00 12.03 H new ATOM 0 HG23 ILE A 40 8.792 6.170 4.527 1.00 12.03 H new ATOM 0 HD11 ILE A 40 7.392 9.702 1.641 1.00 55.11 H new ATOM 0 HD12 ILE A 40 7.464 8.120 0.829 1.00 55.11 H new ATOM 0 HD13 ILE A 40 5.972 8.629 1.654 1.00 55.11 H new ATOM 642 N ALA A 41 5.567 5.150 0.916 1.00 52.30 N ATOM 643 CA ALA A 41 4.635 5.075 -0.187 1.00 64.43 C ATOM 644 C ALA A 41 3.214 5.376 0.276 1.00 72.12 C ATOM 645 O ALA A 41 2.889 5.313 1.469 1.00 71.12 O ATOM 646 CB ALA A 41 4.720 3.677 -0.805 1.00 64.02 C ATOM 0 H ALA A 41 5.168 4.844 1.804 1.00 52.30 H new ATOM 0 HA ALA A 41 4.897 5.824 -0.935 1.00 64.43 H new ATOM 0 HB1 ALA A 41 4.022 3.605 -1.639 1.00 64.02 H new ATOM 0 HB2 ALA A 41 5.734 3.499 -1.164 1.00 64.02 H new ATOM 0 HB3 ALA A 41 4.465 2.931 -0.053 1.00 64.02 H new ATOM 652 N PHE A 42 2.358 5.659 -0.702 1.00 52.45 N ATOM 653 CA PHE A 42 0.954 5.976 -0.524 1.00 72.53 C ATOM 654 C PHE A 42 0.156 5.111 -1.483 1.00 14.10 C ATOM 655 O PHE A 42 0.547 4.953 -2.644 1.00 10.12 O ATOM 656 CB PHE A 42 0.691 7.464 -0.817 1.00 15.31 C ATOM 657 CG PHE A 42 1.507 8.432 0.014 1.00 21.41 C ATOM 658 CD1 PHE A 42 2.827 8.761 -0.351 1.00 25.01 C ATOM 659 CD2 PHE A 42 0.947 8.984 1.176 1.00 33.13 C ATOM 660 CE1 PHE A 42 3.597 9.595 0.478 1.00 24.31 C ATOM 661 CE2 PHE A 42 1.731 9.767 2.035 1.00 71.44 C ATOM 662 CZ PHE A 42 3.056 10.076 1.684 1.00 54.13 C ATOM 0 H PHE A 42 2.642 5.673 -1.682 1.00 52.45 H new ATOM 0 HA PHE A 42 0.658 5.781 0.507 1.00 72.53 H new ATOM 0 HB2 PHE A 42 0.893 7.653 -1.871 1.00 15.31 H new ATOM 0 HB3 PHE A 42 -0.367 7.670 -0.654 1.00 15.31 H new ATOM 0 HD1 PHE A 42 3.247 8.373 -1.267 1.00 25.01 H new ATOM 0 HD2 PHE A 42 -0.092 8.805 1.410 1.00 33.13 H new ATOM 0 HE1 PHE A 42 4.602 9.866 0.190 1.00 24.31 H new ATOM 0 HE2 PHE A 42 1.318 10.132 2.964 1.00 71.44 H new ATOM 0 HZ PHE A 42 3.660 10.684 2.341 1.00 54.13 H new ATOM 672 N LEU A 43 -0.936 4.529 -0.996 1.00 53.41 N ATOM 673 CA LEU A 43 -1.818 3.675 -1.770 1.00 61.03 C ATOM 674 C LEU A 43 -3.235 3.971 -1.319 1.00 70.22 C ATOM 675 O LEU A 43 -3.557 3.726 -0.155 1.00 50.14 O ATOM 676 CB LEU A 43 -1.521 2.183 -1.544 1.00 32.04 C ATOM 677 CG LEU A 43 -0.148 1.723 -2.058 1.00 41.32 C ATOM 678 CD1 LEU A 43 0.911 1.689 -0.946 1.00 4.13 C ATOM 679 CD2 LEU A 43 -0.263 0.331 -2.666 1.00 20.44 C ATOM 0 H LEU A 43 -1.235 4.644 -0.028 1.00 53.41 H new ATOM 0 HA LEU A 43 -1.673 3.877 -2.831 1.00 61.03 H new ATOM 0 HB2 LEU A 43 -1.586 1.970 -0.477 1.00 32.04 H new ATOM 0 HB3 LEU A 43 -2.295 1.593 -2.034 1.00 32.04 H new ATOM 0 HG LEU A 43 0.170 2.447 -2.808 1.00 41.32 H new ATOM 0 HD11 LEU A 43 1.863 1.358 -1.360 1.00 4.13 H new ATOM 0 HD12 LEU A 43 1.027 2.687 -0.523 1.00 4.13 H new ATOM 0 HD13 LEU A 43 0.596 0.998 -0.164 1.00 4.13 H new ATOM 0 HD21 LEU A 43 0.714 0.011 -3.029 1.00 20.44 H new ATOM 0 HD22 LEU A 43 -0.616 -0.369 -1.909 1.00 20.44 H new ATOM 0 HD23 LEU A 43 -0.969 0.354 -3.496 1.00 20.44 H new ATOM 691 N GLU A 44 -4.037 4.576 -2.189 1.00 15.13 N ATOM 692 CA GLU A 44 -5.428 4.888 -1.882 1.00 32.24 C ATOM 693 C GLU A 44 -6.271 3.643 -2.171 1.00 25.52 C ATOM 694 O GLU A 44 -5.898 2.817 -3.010 1.00 1.15 O ATOM 695 CB GLU A 44 -5.948 6.004 -2.794 1.00 44.12 C ATOM 696 CG GLU A 44 -5.460 7.382 -2.371 1.00 4.22 C ATOM 697 CD GLU A 44 -4.096 7.718 -2.959 1.00 11.04 C ATOM 698 OE1 GLU A 44 -4.053 7.961 -4.188 1.00 62.55 O ATOM 699 OE2 GLU A 44 -3.123 7.933 -2.208 1.00 51.34 O ATOM 0 H GLU A 44 -3.743 4.863 -3.123 1.00 15.13 H new ATOM 0 HA GLU A 44 -5.495 5.201 -0.840 1.00 32.24 H new ATOM 0 HB2 GLU A 44 -5.630 5.809 -3.818 1.00 44.12 H new ATOM 0 HB3 GLU A 44 -7.038 5.992 -2.791 1.00 44.12 H new ATOM 0 HG2 GLU A 44 -6.184 8.134 -2.686 1.00 4.22 H new ATOM 0 HG3 GLU A 44 -5.405 7.428 -1.283 1.00 4.22 H new ATOM 706 N PHE A 45 -7.462 3.558 -1.585 1.00 1.33 N ATOM 707 CA PHE A 45 -8.400 2.465 -1.759 1.00 2.21 C ATOM 708 C PHE A 45 -9.810 3.062 -1.732 1.00 31.14 C ATOM 709 O PHE A 45 -10.295 3.486 -0.682 1.00 11.20 O ATOM 710 CB PHE A 45 -8.163 1.390 -0.693 1.00 70.53 C ATOM 711 CG PHE A 45 -6.860 0.630 -0.852 1.00 3.22 C ATOM 712 CD1 PHE A 45 -6.812 -0.502 -1.685 1.00 23.13 C ATOM 713 CD2 PHE A 45 -5.692 1.057 -0.194 1.00 40.13 C ATOM 714 CE1 PHE A 45 -5.617 -1.226 -1.834 1.00 11.33 C ATOM 715 CE2 PHE A 45 -4.490 0.349 -0.368 1.00 21.40 C ATOM 716 CZ PHE A 45 -4.454 -0.805 -1.168 1.00 33.42 C ATOM 0 H PHE A 45 -7.809 4.279 -0.952 1.00 1.33 H new ATOM 0 HA PHE A 45 -8.263 1.959 -2.714 1.00 2.21 H new ATOM 0 HB2 PHE A 45 -8.178 1.860 0.290 1.00 70.53 H new ATOM 0 HB3 PHE A 45 -8.990 0.680 -0.719 1.00 70.53 H new ATOM 0 HD1 PHE A 45 -7.700 -0.817 -2.214 1.00 23.13 H new ATOM 0 HD2 PHE A 45 -5.719 1.928 0.444 1.00 40.13 H new ATOM 0 HE1 PHE A 45 -5.593 -2.106 -2.460 1.00 11.33 H new ATOM 0 HE2 PHE A 45 -3.589 0.695 0.116 1.00 21.40 H new ATOM 0 HZ PHE A 45 -3.537 -1.366 -1.271 1.00 33.42 H new ATOM 726 N ASP A 46 -10.443 3.174 -2.903 1.00 71.53 N ATOM 727 CA ASP A 46 -11.788 3.730 -3.073 1.00 13.52 C ATOM 728 C ASP A 46 -12.868 2.800 -2.536 1.00 71.42 C ATOM 729 O ASP A 46 -13.130 1.747 -3.120 1.00 61.05 O ATOM 730 CB ASP A 46 -12.066 4.113 -4.528 1.00 14.42 C ATOM 731 CG ASP A 46 -13.502 4.637 -4.669 1.00 50.54 C ATOM 732 OD1 ASP A 46 -13.925 5.456 -3.817 1.00 62.53 O ATOM 733 OD2 ASP A 46 -14.209 4.243 -5.613 1.00 3.54 O ATOM 0 H ASP A 46 -10.023 2.872 -3.782 1.00 71.53 H new ATOM 0 HA ASP A 46 -11.821 4.643 -2.478 1.00 13.52 H new ATOM 0 HB2 ASP A 46 -11.358 4.876 -4.853 1.00 14.42 H new ATOM 0 HB3 ASP A 46 -11.921 3.247 -5.174 1.00 14.42 H new ATOM 738 N ALA A 47 -13.510 3.186 -1.429 1.00 71.44 N ATOM 739 CA ALA A 47 -14.558 2.376 -0.828 1.00 31.13 C ATOM 740 C ALA A 47 -15.774 2.186 -1.731 1.00 0.33 C ATOM 741 O ALA A 47 -16.428 1.146 -1.643 1.00 21.11 O ATOM 742 CB ALA A 47 -14.989 2.915 0.537 1.00 11.20 C ATOM 0 H ALA A 47 -13.317 4.057 -0.935 1.00 71.44 H new ATOM 0 HA ALA A 47 -14.110 1.393 -0.687 1.00 31.13 H new ATOM 0 HB1 ALA A 47 -15.773 2.279 0.948 1.00 11.20 H new ATOM 0 HB2 ALA A 47 -14.134 2.920 1.213 1.00 11.20 H new ATOM 0 HB3 ALA A 47 -15.368 3.931 0.424 1.00 11.20 H new ATOM 748 N ASP A 48 -16.112 3.158 -2.582 1.00 42.12 N ATOM 749 CA ASP A 48 -17.286 3.022 -3.443 1.00 4.41 C ATOM 750 C ASP A 48 -17.034 2.063 -4.605 1.00 31.13 C ATOM 751 O ASP A 48 -17.961 1.383 -5.057 1.00 72.30 O ATOM 752 CB ASP A 48 -17.811 4.388 -3.909 1.00 4.30 C ATOM 753 CG ASP A 48 -19.302 4.345 -4.274 1.00 63.34 C ATOM 754 OD1 ASP A 48 -19.948 3.274 -4.187 1.00 75.24 O ATOM 755 OD2 ASP A 48 -19.873 5.400 -4.613 1.00 33.32 O ATOM 0 H ASP A 48 -15.599 4.033 -2.692 1.00 42.12 H new ATOM 0 HA ASP A 48 -18.077 2.574 -2.842 1.00 4.41 H new ATOM 0 HB2 ASP A 48 -17.653 5.124 -3.120 1.00 4.30 H new ATOM 0 HB3 ASP A 48 -17.237 4.720 -4.774 1.00 4.30 H new ATOM 760 N LYS A 49 -15.768 1.874 -5.003 1.00 25.32 N ATOM 761 CA LYS A 49 -15.445 0.960 -6.103 1.00 41.33 C ATOM 762 C LYS A 49 -15.877 -0.460 -5.755 1.00 54.43 C ATOM 763 O LYS A 49 -16.237 -1.232 -6.641 1.00 33.51 O ATOM 764 CB LYS A 49 -13.935 0.974 -6.378 1.00 51.14 C ATOM 765 CG LYS A 49 -13.558 1.101 -7.855 1.00 61.31 C ATOM 766 CD LYS A 49 -13.964 -0.075 -8.750 1.00 41.42 C ATOM 767 CE LYS A 49 -13.291 0.139 -10.112 1.00 31.53 C ATOM 768 NZ LYS A 49 -13.674 -0.883 -11.102 1.00 15.52 N ATOM 0 H LYS A 49 -14.961 2.337 -4.584 1.00 25.32 H new ATOM 0 HA LYS A 49 -15.979 1.293 -6.993 1.00 41.33 H new ATOM 0 HB2 LYS A 49 -13.487 1.803 -5.830 1.00 51.14 H new ATOM 0 HB3 LYS A 49 -13.498 0.057 -5.983 1.00 51.14 H new ATOM 0 HG2 LYS A 49 -14.014 2.009 -8.250 1.00 61.31 H new ATOM 0 HG3 LYS A 49 -12.478 1.231 -7.925 1.00 61.31 H new ATOM 0 HD2 LYS A 49 -13.649 -1.021 -8.309 1.00 41.42 H new ATOM 0 HD3 LYS A 49 -15.048 -0.120 -8.859 1.00 41.42 H new ATOM 0 HE2 LYS A 49 -13.556 1.125 -10.493 1.00 31.53 H new ATOM 0 HE3 LYS A 49 -12.209 0.127 -9.984 1.00 31.53 H new ATOM 0 HZ1 LYS A 49 -13.192 -0.691 -12.003 1.00 15.52 H new ATOM 0 HZ2 LYS A 49 -13.398 -1.824 -10.755 1.00 15.52 H new ATOM 0 HZ3 LYS A 49 -14.703 -0.856 -11.248 1.00 15.52 H new ATOM 782 N ASP A 50 -15.859 -0.824 -4.471 1.00 61.32 N ATOM 783 CA ASP A 50 -16.260 -2.145 -4.013 1.00 34.34 C ATOM 784 C ASP A 50 -16.666 -2.059 -2.548 1.00 1.22 C ATOM 785 O ASP A 50 -15.858 -2.342 -1.662 1.00 44.22 O ATOM 786 CB ASP A 50 -15.127 -3.152 -4.233 1.00 34.33 C ATOM 787 CG ASP A 50 -15.592 -4.596 -4.032 1.00 4.13 C ATOM 788 OD1 ASP A 50 -16.765 -4.844 -3.661 1.00 73.04 O ATOM 789 OD2 ASP A 50 -14.749 -5.503 -4.205 1.00 12.51 O ATOM 0 H ASP A 50 -15.563 -0.202 -3.719 1.00 61.32 H new ATOM 0 HA ASP A 50 -17.116 -2.496 -4.589 1.00 34.34 H new ATOM 0 HB2 ASP A 50 -14.731 -3.036 -5.242 1.00 34.33 H new ATOM 0 HB3 ASP A 50 -14.311 -2.935 -3.543 1.00 34.33 H new ATOM 794 N ARG A 51 -17.918 -1.677 -2.275 1.00 62.21 N ATOM 795 CA ARG A 51 -18.428 -1.539 -0.909 1.00 3.23 C ATOM 796 C ARG A 51 -18.198 -2.785 -0.073 1.00 73.02 C ATOM 797 O ARG A 51 -17.895 -2.685 1.113 1.00 44.42 O ATOM 798 CB ARG A 51 -19.934 -1.231 -0.939 1.00 30.31 C ATOM 799 CG ARG A 51 -20.469 -0.816 0.443 1.00 11.11 C ATOM 800 CD ARG A 51 -21.835 -0.125 0.376 1.00 51.02 C ATOM 801 NE ARG A 51 -22.923 -1.057 0.037 1.00 3.33 N ATOM 802 CZ ARG A 51 -24.177 -0.727 -0.285 1.00 14.10 C ATOM 803 NH1 ARG A 51 -24.546 0.542 -0.400 1.00 53.34 N ATOM 804 NH2 ARG A 51 -25.072 -1.683 -0.496 1.00 55.41 N ATOM 0 H ARG A 51 -18.605 -1.455 -2.995 1.00 62.21 H new ATOM 0 HA ARG A 51 -17.877 -0.719 -0.448 1.00 3.23 H new ATOM 0 HB2 ARG A 51 -20.126 -0.433 -1.656 1.00 30.31 H new ATOM 0 HB3 ARG A 51 -20.476 -2.110 -1.288 1.00 30.31 H new ATOM 0 HG2 ARG A 51 -20.546 -1.700 1.076 1.00 11.11 H new ATOM 0 HG3 ARG A 51 -19.752 -0.146 0.917 1.00 11.11 H new ATOM 0 HD2 ARG A 51 -22.049 0.344 1.337 1.00 51.02 H new ATOM 0 HD3 ARG A 51 -21.799 0.672 -0.367 1.00 51.02 H new ATOM 0 HE ARG A 51 -22.697 -2.052 0.049 1.00 3.33 H new ATOM 0 HH11 ARG A 51 -23.867 1.287 -0.242 1.00 53.34 H new ATOM 0 HH12 ARG A 51 -25.508 0.773 -0.647 1.00 53.34 H new ATOM 0 HH21 ARG A 51 -24.801 -2.663 -0.412 1.00 55.41 H new ATOM 0 HH22 ARG A 51 -26.031 -1.438 -0.742 1.00 55.41 H new ATOM 818 N THR A 52 -18.349 -3.957 -0.672 1.00 15.55 N ATOM 819 CA THR A 52 -18.196 -5.235 -0.010 1.00 71.11 C ATOM 820 C THR A 52 -16.765 -5.794 -0.054 1.00 74.22 C ATOM 821 O THR A 52 -16.503 -6.817 0.584 1.00 34.31 O ATOM 822 CB THR A 52 -19.234 -6.201 -0.619 1.00 63.14 C ATOM 823 OG1 THR A 52 -19.587 -5.835 -1.943 1.00 35.41 O ATOM 824 CG2 THR A 52 -20.527 -6.157 0.180 1.00 10.21 C ATOM 0 H THR A 52 -18.588 -4.043 -1.660 1.00 15.55 H new ATOM 0 HA THR A 52 -18.381 -5.106 1.056 1.00 71.11 H new ATOM 0 HB THR A 52 -18.773 -7.188 -0.604 1.00 63.14 H new ATOM 0 HG1 THR A 52 -20.244 -6.471 -2.294 1.00 35.41 H new ATOM 0 HG21 THR A 52 -21.250 -6.843 -0.260 1.00 10.21 H new ATOM 0 HG22 THR A 52 -20.328 -6.452 1.210 1.00 10.21 H new ATOM 0 HG23 THR A 52 -20.931 -5.145 0.164 1.00 10.21 H new ATOM 832 N GLY A 53 -15.825 -5.148 -0.750 1.00 43.05 N ATOM 833 CA GLY A 53 -14.447 -5.618 -0.865 1.00 21.23 C ATOM 834 C GLY A 53 -13.391 -4.638 -0.381 1.00 62.43 C ATOM 835 O GLY A 53 -12.267 -5.067 -0.150 1.00 41.05 O ATOM 0 H GLY A 53 -16.003 -4.278 -1.252 1.00 43.05 H new ATOM 0 HA2 GLY A 53 -14.347 -6.545 -0.300 1.00 21.23 H new ATOM 0 HA3 GLY A 53 -14.247 -5.858 -1.909 1.00 21.23 H new ATOM 839 N ILE A 54 -13.709 -3.361 -0.166 1.00 72.31 N ATOM 840 CA ILE A 54 -12.758 -2.354 0.306 1.00 11.44 C ATOM 841 C ILE A 54 -12.031 -2.837 1.564 1.00 10.33 C ATOM 842 O ILE A 54 -10.811 -2.720 1.669 1.00 53.23 O ATOM 843 CB ILE A 54 -13.485 -1.007 0.508 1.00 43.32 C ATOM 844 CG1 ILE A 54 -12.551 0.065 1.105 1.00 72.35 C ATOM 845 CG2 ILE A 54 -14.750 -1.097 1.385 1.00 51.05 C ATOM 846 CD1 ILE A 54 -11.373 0.412 0.202 1.00 24.25 C ATOM 0 H ILE A 54 -14.648 -2.992 -0.317 1.00 72.31 H new ATOM 0 HA ILE A 54 -11.986 -2.197 -0.447 1.00 11.44 H new ATOM 0 HB ILE A 54 -13.797 -0.720 -0.496 1.00 43.32 H new ATOM 0 HG12 ILE A 54 -13.127 0.969 1.302 1.00 72.35 H new ATOM 0 HG13 ILE A 54 -12.172 -0.287 2.065 1.00 72.35 H new ATOM 0 HG21 ILE A 54 -15.200 -0.109 1.477 1.00 51.05 H new ATOM 0 HG22 ILE A 54 -15.464 -1.780 0.925 1.00 51.05 H new ATOM 0 HG23 ILE A 54 -14.481 -1.467 2.375 1.00 51.05 H new ATOM 0 HD11 ILE A 54 -10.757 1.172 0.683 1.00 24.25 H new ATOM 0 HD12 ILE A 54 -10.774 -0.482 0.025 1.00 24.25 H new ATOM 0 HD13 ILE A 54 -11.744 0.794 -0.749 1.00 24.25 H new ATOM 858 N GLN A 55 -12.784 -3.427 2.491 1.00 20.53 N ATOM 859 CA GLN A 55 -12.272 -3.967 3.733 1.00 24.12 C ATOM 860 C GLN A 55 -11.190 -5.005 3.387 1.00 4.43 C ATOM 861 O GLN A 55 -10.079 -4.896 3.906 1.00 14.32 O ATOM 862 CB GLN A 55 -13.480 -4.484 4.529 1.00 44.23 C ATOM 863 CG GLN A 55 -13.157 -5.131 5.880 1.00 75.42 C ATOM 864 CD GLN A 55 -12.701 -6.566 5.671 1.00 60.12 C ATOM 865 OE1 GLN A 55 -13.495 -7.418 5.276 1.00 4.32 O ATOM 866 NE2 GLN A 55 -11.416 -6.824 5.813 1.00 73.31 N ATOM 0 H GLN A 55 -13.792 -3.542 2.389 1.00 20.53 H new ATOM 0 HA GLN A 55 -11.775 -3.241 4.376 1.00 24.12 H new ATOM 0 HB2 GLN A 55 -14.163 -3.652 4.699 1.00 44.23 H new ATOM 0 HB3 GLN A 55 -14.011 -5.212 3.916 1.00 44.23 H new ATOM 0 HG2 GLN A 55 -12.378 -4.563 6.388 1.00 75.42 H new ATOM 0 HG3 GLN A 55 -14.037 -5.110 6.523 1.00 75.42 H new ATOM 0 HE21 GLN A 55 -10.783 -6.095 6.143 1.00 73.31 H new ATOM 0 HE22 GLN A 55 -11.055 -7.752 5.593 1.00 73.31 H new ATOM 875 N ARG A 56 -11.480 -5.974 2.501 1.00 32.31 N ATOM 876 CA ARG A 56 -10.530 -7.008 2.067 1.00 43.30 C ATOM 877 C ARG A 56 -9.293 -6.342 1.484 1.00 63.10 C ATOM 878 O ARG A 56 -8.187 -6.710 1.863 1.00 20.51 O ATOM 879 CB ARG A 56 -11.094 -7.980 1.007 1.00 11.22 C ATOM 880 CG ARG A 56 -11.898 -9.148 1.577 1.00 73.54 C ATOM 881 CD ARG A 56 -13.211 -8.672 2.188 1.00 52.44 C ATOM 882 NE ARG A 56 -13.985 -9.793 2.719 1.00 61.43 N ATOM 883 CZ ARG A 56 -14.780 -10.629 2.047 1.00 11.02 C ATOM 884 NH1 ARG A 56 -14.973 -10.528 0.736 1.00 2.03 N ATOM 885 NH2 ARG A 56 -15.397 -11.580 2.725 1.00 12.42 N ATOM 0 H ARG A 56 -12.396 -6.060 2.061 1.00 32.31 H new ATOM 0 HA ARG A 56 -10.302 -7.596 2.956 1.00 43.30 H new ATOM 0 HB2 ARG A 56 -11.729 -7.420 0.321 1.00 11.22 H new ATOM 0 HB3 ARG A 56 -10.266 -8.378 0.421 1.00 11.22 H new ATOM 0 HG2 ARG A 56 -12.103 -9.871 0.787 1.00 73.54 H new ATOM 0 HG3 ARG A 56 -11.308 -9.663 2.335 1.00 73.54 H new ATOM 0 HD2 ARG A 56 -13.006 -7.958 2.986 1.00 52.44 H new ATOM 0 HD3 ARG A 56 -13.797 -8.147 1.433 1.00 52.44 H new ATOM 0 HE ARG A 56 -13.908 -9.956 3.723 1.00 61.43 H new ATOM 0 HH11 ARG A 56 -14.506 -9.792 0.207 1.00 2.03 H new ATOM 0 HH12 ARG A 56 -15.589 -11.187 0.259 1.00 2.03 H new ATOM 0 HH21 ARG A 56 -15.259 -11.659 3.733 1.00 12.42 H new ATOM 0 HH22 ARG A 56 -16.011 -12.235 2.241 1.00 12.42 H new ATOM 899 N ARG A 57 -9.454 -5.373 0.574 1.00 32.12 N ATOM 900 CA ARG A 57 -8.332 -4.669 -0.043 1.00 1.21 C ATOM 901 C ARG A 57 -7.398 -4.132 1.039 1.00 55.21 C ATOM 902 O ARG A 57 -6.199 -4.412 0.995 1.00 22.43 O ATOM 903 CB ARG A 57 -8.828 -3.552 -0.971 1.00 23.43 C ATOM 904 CG ARG A 57 -9.640 -4.064 -2.172 1.00 5.51 C ATOM 905 CD ARG A 57 -9.940 -2.887 -3.106 1.00 3.22 C ATOM 906 NE ARG A 57 -10.228 -3.251 -4.505 1.00 13.14 N ATOM 907 CZ ARG A 57 -11.337 -3.837 -4.972 1.00 24.42 C ATOM 908 NH1 ARG A 57 -12.088 -4.604 -4.187 1.00 51.32 N ATOM 909 NH2 ARG A 57 -11.662 -3.675 -6.247 1.00 30.11 N ATOM 0 H ARG A 57 -10.367 -5.058 0.247 1.00 32.12 H new ATOM 0 HA ARG A 57 -7.770 -5.370 -0.660 1.00 1.21 H new ATOM 0 HB2 ARG A 57 -9.443 -2.860 -0.396 1.00 23.43 H new ATOM 0 HB3 ARG A 57 -7.970 -2.988 -1.337 1.00 23.43 H new ATOM 0 HG2 ARG A 57 -9.082 -4.834 -2.704 1.00 5.51 H new ATOM 0 HG3 ARG A 57 -10.569 -4.521 -1.832 1.00 5.51 H new ATOM 0 HD2 ARG A 57 -10.793 -2.337 -2.708 1.00 3.22 H new ATOM 0 HD3 ARG A 57 -9.088 -2.207 -3.093 1.00 3.22 H new ATOM 0 HE ARG A 57 -9.505 -3.033 -5.190 1.00 13.14 H new ATOM 0 HH11 ARG A 57 -11.822 -4.753 -3.214 1.00 51.32 H new ATOM 0 HH12 ARG A 57 -12.930 -5.043 -4.558 1.00 51.32 H new ATOM 0 HH21 ARG A 57 -11.070 -3.110 -6.856 1.00 30.11 H new ATOM 0 HH22 ARG A 57 -12.504 -4.115 -6.619 1.00 30.11 H new ATOM 923 N MET A 58 -7.948 -3.401 2.012 1.00 50.02 N ATOM 924 CA MET A 58 -7.175 -2.845 3.113 1.00 74.14 C ATOM 925 C MET A 58 -6.552 -3.958 3.954 1.00 43.25 C ATOM 926 O MET A 58 -5.407 -3.825 4.362 1.00 12.14 O ATOM 927 CB MET A 58 -8.059 -1.971 4.012 1.00 1.23 C ATOM 928 CG MET A 58 -8.159 -0.528 3.522 1.00 70.13 C ATOM 929 SD MET A 58 -8.754 0.579 4.827 1.00 10.43 S ATOM 930 CE MET A 58 -10.508 0.593 4.450 1.00 22.13 C ATOM 0 H MET A 58 -8.943 -3.181 2.054 1.00 50.02 H new ATOM 0 HA MET A 58 -6.383 -2.233 2.683 1.00 74.14 H new ATOM 0 HB2 MET A 58 -9.058 -2.403 4.061 1.00 1.23 H new ATOM 0 HB3 MET A 58 -7.658 -1.979 5.026 1.00 1.23 H new ATOM 0 HG2 MET A 58 -7.181 -0.192 3.176 1.00 70.13 H new ATOM 0 HG3 MET A 58 -8.833 -0.479 2.667 1.00 70.13 H new ATOM 0 HE1 MET A 58 -11.040 1.159 5.215 1.00 22.13 H new ATOM 0 HE2 MET A 58 -10.667 1.058 3.477 1.00 22.13 H new ATOM 0 HE3 MET A 58 -10.884 -0.430 4.429 1.00 22.13 H new ATOM 940 N ASP A 59 -7.261 -5.059 4.205 1.00 31.13 N ATOM 941 CA ASP A 59 -6.776 -6.190 5.001 1.00 15.22 C ATOM 942 C ASP A 59 -5.537 -6.794 4.357 1.00 50.15 C ATOM 943 O ASP A 59 -4.522 -7.001 5.019 1.00 40.23 O ATOM 944 CB ASP A 59 -7.854 -7.271 5.147 1.00 22.44 C ATOM 945 CG ASP A 59 -8.400 -7.349 6.570 1.00 73.33 C ATOM 946 OD1 ASP A 59 -8.802 -6.296 7.117 1.00 62.40 O ATOM 947 OD2 ASP A 59 -8.458 -8.463 7.135 1.00 20.51 O ATOM 0 H ASP A 59 -8.209 -5.194 3.854 1.00 31.13 H new ATOM 0 HA ASP A 59 -6.526 -5.814 5.993 1.00 15.22 H new ATOM 0 HB2 ASP A 59 -8.671 -7.063 4.457 1.00 22.44 H new ATOM 0 HB3 ASP A 59 -7.437 -8.238 4.866 1.00 22.44 H new ATOM 952 N ILE A 60 -5.620 -7.079 3.055 1.00 23.54 N ATOM 953 CA ILE A 60 -4.541 -7.656 2.264 1.00 13.40 C ATOM 954 C ILE A 60 -3.339 -6.713 2.322 1.00 23.31 C ATOM 955 O ILE A 60 -2.206 -7.193 2.397 1.00 41.23 O ATOM 956 CB ILE A 60 -5.035 -7.922 0.819 1.00 62.55 C ATOM 957 CG1 ILE A 60 -6.201 -8.936 0.761 1.00 52.31 C ATOM 958 CG2 ILE A 60 -3.908 -8.413 -0.116 1.00 11.52 C ATOM 959 CD1 ILE A 60 -7.078 -8.727 -0.483 1.00 51.40 C ATOM 0 H ILE A 60 -6.466 -6.908 2.511 1.00 23.54 H new ATOM 0 HA ILE A 60 -4.228 -8.620 2.666 1.00 13.40 H new ATOM 0 HB ILE A 60 -5.391 -6.953 0.469 1.00 62.55 H new ATOM 0 HG12 ILE A 60 -5.801 -9.950 0.757 1.00 52.31 H new ATOM 0 HG13 ILE A 60 -6.813 -8.838 1.658 1.00 52.31 H new ATOM 0 HG21 ILE A 60 -4.312 -8.583 -1.114 1.00 11.52 H new ATOM 0 HG22 ILE A 60 -3.122 -7.659 -0.166 1.00 11.52 H new ATOM 0 HG23 ILE A 60 -3.494 -9.344 0.271 1.00 11.52 H new ATOM 0 HD11 ILE A 60 -7.885 -9.459 -0.486 1.00 51.40 H new ATOM 0 HD12 ILE A 60 -7.500 -7.722 -0.466 1.00 51.40 H new ATOM 0 HD13 ILE A 60 -6.472 -8.851 -1.380 1.00 51.40 H new ATOM 971 N ALA A 61 -3.563 -5.397 2.274 1.00 33.45 N ATOM 972 CA ALA A 61 -2.494 -4.418 2.343 1.00 60.51 C ATOM 973 C ALA A 61 -1.909 -4.365 3.762 1.00 71.15 C ATOM 974 O ALA A 61 -0.691 -4.283 3.911 1.00 52.20 O ATOM 975 CB ALA A 61 -3.026 -3.047 1.912 1.00 44.24 C ATOM 0 H ALA A 61 -4.493 -4.988 2.186 1.00 33.45 H new ATOM 0 HA ALA A 61 -1.692 -4.708 1.664 1.00 60.51 H new ATOM 0 HB1 ALA A 61 -2.223 -2.312 1.964 1.00 44.24 H new ATOM 0 HB2 ALA A 61 -3.398 -3.106 0.889 1.00 44.24 H new ATOM 0 HB3 ALA A 61 -3.836 -2.746 2.576 1.00 44.24 H new ATOM 981 N LEU A 62 -2.752 -4.438 4.799 1.00 74.23 N ATOM 982 CA LEU A 62 -2.340 -4.385 6.205 1.00 60.24 C ATOM 983 C LEU A 62 -1.451 -5.574 6.542 1.00 51.23 C ATOM 984 O LEU A 62 -0.450 -5.427 7.243 1.00 71.14 O ATOM 985 CB LEU A 62 -3.572 -4.353 7.132 1.00 41.04 C ATOM 986 CG LEU A 62 -4.153 -2.937 7.303 1.00 55.24 C ATOM 987 CD1 LEU A 62 -5.592 -3.001 7.825 1.00 60.21 C ATOM 988 CD2 LEU A 62 -3.313 -2.111 8.281 1.00 33.33 C ATOM 0 H LEU A 62 -3.760 -4.538 4.681 1.00 74.23 H new ATOM 0 HA LEU A 62 -1.770 -3.469 6.362 1.00 60.24 H new ATOM 0 HB2 LEU A 62 -4.342 -5.010 6.728 1.00 41.04 H new ATOM 0 HB3 LEU A 62 -3.296 -4.748 8.110 1.00 41.04 H new ATOM 0 HG LEU A 62 -4.138 -2.461 6.323 1.00 55.24 H new ATOM 0 HD11 LEU A 62 -5.983 -1.990 7.939 1.00 60.21 H new ATOM 0 HD12 LEU A 62 -6.211 -3.552 7.118 1.00 60.21 H new ATOM 0 HD13 LEU A 62 -5.607 -3.506 8.791 1.00 60.21 H new ATOM 0 HD21 LEU A 62 -3.746 -1.116 8.382 1.00 33.33 H new ATOM 0 HD22 LEU A 62 -3.300 -2.602 9.254 1.00 33.33 H new ATOM 0 HD23 LEU A 62 -2.294 -2.026 7.904 1.00 33.33 H new ATOM 1000 N LEU A 63 -1.783 -6.742 5.992 1.00 33.35 N ATOM 1001 CA LEU A 63 -1.073 -8.003 6.177 1.00 53.32 C ATOM 1002 C LEU A 63 0.367 -7.987 5.650 1.00 3.34 C ATOM 1003 O LEU A 63 1.051 -9.011 5.747 1.00 55.21 O ATOM 1004 CB LEU A 63 -1.895 -9.131 5.540 1.00 75.01 C ATOM 1005 CG LEU A 63 -3.106 -9.556 6.389 1.00 62.35 C ATOM 1006 CD1 LEU A 63 -4.016 -10.448 5.535 1.00 72.24 C ATOM 1007 CD2 LEU A 63 -2.663 -10.294 7.658 1.00 22.42 C ATOM 0 H LEU A 63 -2.592 -6.837 5.378 1.00 33.35 H new ATOM 0 HA LEU A 63 -0.972 -8.172 7.249 1.00 53.32 H new ATOM 0 HB2 LEU A 63 -2.243 -8.808 4.559 1.00 75.01 H new ATOM 0 HB3 LEU A 63 -1.250 -9.995 5.381 1.00 75.01 H new ATOM 0 HG LEU A 63 -3.651 -8.667 6.706 1.00 62.35 H new ATOM 0 HD11 LEU A 63 -4.879 -10.757 6.124 1.00 72.24 H new ATOM 0 HD12 LEU A 63 -4.354 -9.892 4.661 1.00 72.24 H new ATOM 0 HD13 LEU A 63 -3.462 -11.330 5.212 1.00 72.24 H new ATOM 0 HD21 LEU A 63 -3.541 -10.581 8.237 1.00 22.42 H new ATOM 0 HD22 LEU A 63 -2.102 -11.187 7.382 1.00 22.42 H new ATOM 0 HD23 LEU A 63 -2.031 -9.639 8.258 1.00 22.42 H new ATOM 1019 N GLN A 64 0.822 -6.885 5.043 1.00 1.22 N ATOM 1020 CA GLN A 64 2.183 -6.751 4.546 1.00 25.13 C ATOM 1021 C GLN A 64 3.102 -6.112 5.619 1.00 24.11 C ATOM 1022 O GLN A 64 4.286 -5.886 5.354 1.00 52.21 O ATOM 1023 CB GLN A 64 2.217 -5.951 3.235 1.00 12.14 C ATOM 1024 CG GLN A 64 1.244 -6.383 2.131 1.00 51.00 C ATOM 1025 CD GLN A 64 1.295 -7.866 1.778 1.00 44.21 C ATOM 1026 OE1 GLN A 64 2.351 -8.475 1.627 1.00 33.13 O ATOM 1027 NE2 GLN A 64 0.143 -8.485 1.600 1.00 10.21 N ATOM 0 H GLN A 64 0.246 -6.058 4.885 1.00 1.22 H new ATOM 0 HA GLN A 64 2.564 -7.750 4.332 1.00 25.13 H new ATOM 0 HB2 GLN A 64 2.019 -4.905 3.471 1.00 12.14 H new ATOM 0 HB3 GLN A 64 3.229 -6.001 2.833 1.00 12.14 H new ATOM 0 HG2 GLN A 64 0.230 -6.133 2.442 1.00 51.00 H new ATOM 0 HG3 GLN A 64 1.455 -5.803 1.233 1.00 51.00 H new ATOM 0 HE21 GLN A 64 -0.733 -7.978 1.726 1.00 10.21 H new ATOM 0 HE22 GLN A 64 0.129 -9.470 1.337 1.00 10.21 H new ATOM 1036 N HIS A 65 2.606 -5.790 6.819 1.00 52.51 N ATOM 1037 CA HIS A 65 3.375 -5.190 7.904 1.00 62.44 C ATOM 1038 C HIS A 65 4.475 -6.131 8.381 1.00 1.20 C ATOM 1039 O HIS A 65 4.208 -7.198 8.931 1.00 5.12 O ATOM 1040 CB HIS A 65 2.457 -4.834 9.069 1.00 25.14 C ATOM 1041 CG HIS A 65 3.132 -4.023 10.142 1.00 22.12 C ATOM 1042 ND1 HIS A 65 4.176 -3.110 9.962 1.00 63.44 N ATOM 1043 CD2 HIS A 65 2.727 -3.985 11.437 1.00 34.22 C ATOM 1044 CE1 HIS A 65 4.339 -2.510 11.154 1.00 50.10 C ATOM 1045 NE2 HIS A 65 3.508 -3.042 12.063 1.00 34.24 N ATOM 0 H HIS A 65 1.628 -5.946 7.065 1.00 52.51 H new ATOM 0 HA HIS A 65 3.840 -4.281 7.523 1.00 62.44 H new ATOM 0 HB2 HIS A 65 1.601 -4.277 8.689 1.00 25.14 H new ATOM 0 HB3 HIS A 65 2.070 -5.753 9.509 1.00 25.14 H new ATOM 0 HD2 HIS A 65 1.945 -4.579 11.887 1.00 34.22 H new ATOM 0 HE1 HIS A 65 5.040 -1.712 11.352 1.00 50.10 H new ATOM 0 HE2 HIS A 65 3.463 -2.790 13.050 1.00 34.24 H new ATOM 1053 N GLY A 66 5.718 -5.711 8.187 1.00 40.02 N ATOM 1054 CA GLY A 66 6.918 -6.460 8.559 1.00 30.01 C ATOM 1055 C GLY A 66 7.383 -7.381 7.441 1.00 54.41 C ATOM 1056 O GLY A 66 8.322 -8.143 7.666 1.00 1.52 O ATOM 0 H GLY A 66 5.929 -4.812 7.753 1.00 40.02 H new ATOM 0 HA2 GLY A 66 7.717 -5.763 8.811 1.00 30.01 H new ATOM 0 HA3 GLY A 66 6.715 -7.049 9.453 1.00 30.01 H new ATOM 1060 N THR A 67 6.749 -7.349 6.261 1.00 3.52 N ATOM 1061 CA THR A 67 7.188 -8.208 5.173 1.00 22.02 C ATOM 1062 C THR A 67 8.559 -7.751 4.679 1.00 72.32 C ATOM 1063 O THR A 67 8.982 -6.606 4.877 1.00 24.51 O ATOM 1064 CB THR A 67 6.153 -8.324 4.041 1.00 74.14 C ATOM 1065 OG1 THR A 67 5.758 -7.068 3.518 1.00 32.01 O ATOM 1066 CG2 THR A 67 4.927 -9.105 4.523 1.00 23.11 C ATOM 0 H THR A 67 5.951 -6.751 6.046 1.00 3.52 H new ATOM 0 HA THR A 67 7.284 -9.222 5.560 1.00 22.02 H new ATOM 0 HB THR A 67 6.638 -8.863 3.228 1.00 74.14 H new ATOM 0 HG1 THR A 67 5.025 -6.705 4.057 1.00 32.01 H new ATOM 0 HG21 THR A 67 4.202 -9.180 3.713 1.00 23.11 H new ATOM 0 HG22 THR A 67 5.231 -10.105 4.832 1.00 23.11 H new ATOM 0 HG23 THR A 67 4.474 -8.586 5.368 1.00 23.11 H new ATOM 1074 N LEU A 68 9.262 -8.677 4.038 1.00 4.42 N ATOM 1075 CA LEU A 68 10.580 -8.483 3.480 1.00 5.52 C ATOM 1076 C LEU A 68 10.414 -8.317 1.983 1.00 50.21 C ATOM 1077 O LEU A 68 10.028 -9.258 1.289 1.00 22.12 O ATOM 1078 CB LEU A 68 11.481 -9.675 3.816 1.00 33.23 C ATOM 1079 CG LEU A 68 11.641 -9.951 5.321 1.00 32.50 C ATOM 1080 CD1 LEU A 68 12.774 -10.931 5.582 1.00 72.35 C ATOM 1081 CD2 LEU A 68 11.954 -8.689 6.114 1.00 55.12 C ATOM 0 H LEU A 68 8.907 -9.622 3.891 1.00 4.42 H new ATOM 0 HA LEU A 68 11.058 -7.598 3.901 1.00 5.52 H new ATOM 0 HB2 LEU A 68 11.076 -10.567 3.337 1.00 33.23 H new ATOM 0 HB3 LEU A 68 12.467 -9.502 3.385 1.00 33.23 H new ATOM 0 HG LEU A 68 10.684 -10.362 5.644 1.00 32.50 H new ATOM 0 HD11 LEU A 68 12.863 -11.107 6.654 1.00 72.35 H new ATOM 0 HD12 LEU A 68 12.564 -11.873 5.076 1.00 72.35 H new ATOM 0 HD13 LEU A 68 13.708 -10.516 5.203 1.00 72.35 H new ATOM 0 HD21 LEU A 68 12.057 -8.939 7.170 1.00 55.12 H new ATOM 0 HD22 LEU A 68 12.885 -8.253 5.752 1.00 55.12 H new ATOM 0 HD23 LEU A 68 11.144 -7.970 5.989 1.00 55.12 H new ATOM 1093 N LEU A 69 10.674 -7.112 1.492 1.00 2.33 N ATOM 1094 CA LEU A 69 10.572 -6.745 0.094 1.00 3.42 C ATOM 1095 C LEU A 69 11.970 -6.374 -0.380 1.00 13.14 C ATOM 1096 O LEU A 69 12.541 -5.402 0.108 1.00 45.24 O ATOM 1097 CB LEU A 69 9.559 -5.599 -0.054 1.00 53.44 C ATOM 1098 CG LEU A 69 9.385 -5.112 -1.505 1.00 50.11 C ATOM 1099 CD1 LEU A 69 9.004 -6.252 -2.458 1.00 10.21 C ATOM 1100 CD2 LEU A 69 8.289 -4.043 -1.557 1.00 61.23 C ATOM 0 H LEU A 69 10.973 -6.337 2.084 1.00 2.33 H new ATOM 0 HA LEU A 69 10.205 -7.564 -0.525 1.00 3.42 H new ATOM 0 HB2 LEU A 69 8.593 -5.928 0.328 1.00 53.44 H new ATOM 0 HB3 LEU A 69 9.878 -4.761 0.566 1.00 53.44 H new ATOM 0 HG LEU A 69 10.343 -4.705 -1.828 1.00 50.11 H new ATOM 0 HD11 LEU A 69 8.893 -5.859 -3.469 1.00 10.21 H new ATOM 0 HD12 LEU A 69 9.786 -7.011 -2.448 1.00 10.21 H new ATOM 0 HD13 LEU A 69 8.062 -6.696 -2.136 1.00 10.21 H new ATOM 0 HD21 LEU A 69 8.166 -3.698 -2.584 1.00 61.23 H new ATOM 0 HD22 LEU A 69 7.350 -4.467 -1.201 1.00 61.23 H new ATOM 0 HD23 LEU A 69 8.571 -3.202 -0.923 1.00 61.23 H new ATOM 1112 N LYS A 70 12.517 -7.139 -1.327 1.00 3.13 N ATOM 1113 CA LYS A 70 13.849 -6.932 -1.904 1.00 74.41 C ATOM 1114 C LYS A 70 14.919 -6.762 -0.815 1.00 54.32 C ATOM 1115 O LYS A 70 15.679 -5.795 -0.803 1.00 14.24 O ATOM 1116 CB LYS A 70 13.851 -5.769 -2.908 1.00 22.43 C ATOM 1117 CG LYS A 70 12.674 -5.751 -3.900 1.00 34.12 C ATOM 1118 CD LYS A 70 13.049 -5.111 -5.241 1.00 63.25 C ATOM 1119 CE LYS A 70 13.118 -3.571 -5.303 1.00 11.04 C ATOM 1120 NZ LYS A 70 13.607 -3.168 -6.641 1.00 55.42 N ATOM 0 H LYS A 70 12.032 -7.943 -1.726 1.00 3.13 H new ATOM 0 HA LYS A 70 14.110 -7.832 -2.460 1.00 74.41 H new ATOM 0 HB2 LYS A 70 13.850 -4.831 -2.352 1.00 22.43 H new ATOM 0 HB3 LYS A 70 14.781 -5.802 -3.475 1.00 22.43 H new ATOM 0 HG2 LYS A 70 12.331 -6.771 -4.071 1.00 34.12 H new ATOM 0 HG3 LYS A 70 11.840 -5.204 -3.460 1.00 34.12 H new ATOM 0 HD2 LYS A 70 14.021 -5.503 -5.540 1.00 63.25 H new ATOM 0 HD3 LYS A 70 12.327 -5.445 -5.986 1.00 63.25 H new ATOM 0 HE2 LYS A 70 12.134 -3.141 -5.116 1.00 11.04 H new ATOM 0 HE3 LYS A 70 13.784 -3.192 -4.528 1.00 11.04 H new ATOM 0 HZ1 LYS A 70 14.292 -2.392 -6.541 1.00 55.42 H new ATOM 0 HZ2 LYS A 70 14.068 -3.979 -7.101 1.00 55.42 H new ATOM 0 HZ3 LYS A 70 12.805 -2.850 -7.222 1.00 55.42 H new ATOM 1134 N GLU A 71 14.986 -7.715 0.109 1.00 65.03 N ATOM 1135 CA GLU A 71 15.923 -7.766 1.236 1.00 31.44 C ATOM 1136 C GLU A 71 15.850 -6.541 2.160 1.00 21.43 C ATOM 1137 O GLU A 71 16.842 -6.155 2.789 1.00 70.52 O ATOM 1138 CB GLU A 71 17.354 -8.136 0.802 1.00 2.20 C ATOM 1139 CG GLU A 71 17.396 -9.481 0.064 1.00 70.11 C ATOM 1140 CD GLU A 71 18.750 -10.187 0.154 1.00 33.42 C ATOM 1141 OE1 GLU A 71 19.792 -9.528 0.353 1.00 1.20 O ATOM 1142 OE2 GLU A 71 18.768 -11.438 0.047 1.00 74.21 O ATOM 0 H GLU A 71 14.356 -8.517 0.095 1.00 65.03 H new ATOM 0 HA GLU A 71 15.585 -8.592 1.862 1.00 31.44 H new ATOM 0 HB2 GLU A 71 17.751 -7.354 0.155 1.00 2.20 H new ATOM 0 HB3 GLU A 71 17.999 -8.182 1.679 1.00 2.20 H new ATOM 0 HG2 GLU A 71 16.627 -10.135 0.474 1.00 70.11 H new ATOM 0 HG3 GLU A 71 17.150 -9.318 -0.985 1.00 70.11 H new ATOM 1149 N LYS A 72 14.668 -5.934 2.275 1.00 53.42 N ATOM 1150 CA LYS A 72 14.397 -4.783 3.107 1.00 15.34 C ATOM 1151 C LYS A 72 13.057 -4.988 3.788 1.00 72.01 C ATOM 1152 O LYS A 72 12.042 -5.202 3.129 1.00 54.15 O ATOM 1153 CB LYS A 72 14.457 -3.509 2.248 1.00 53.15 C ATOM 1154 CG LYS A 72 15.628 -2.642 2.717 1.00 14.51 C ATOM 1155 CD LYS A 72 15.161 -1.600 3.745 1.00 22.42 C ATOM 1156 CE LYS A 72 16.316 -1.122 4.625 1.00 14.32 C ATOM 1157 NZ LYS A 72 16.211 -1.644 6.003 1.00 71.21 N ATOM 0 H LYS A 72 13.844 -6.252 1.765 1.00 53.42 H new ATOM 0 HA LYS A 72 15.147 -4.666 3.889 1.00 15.34 H new ATOM 0 HB2 LYS A 72 14.580 -3.770 1.197 1.00 53.15 H new ATOM 0 HB3 LYS A 72 13.522 -2.955 2.332 1.00 53.15 H new ATOM 0 HG2 LYS A 72 16.399 -3.273 3.158 1.00 14.51 H new ATOM 0 HG3 LYS A 72 16.078 -2.138 1.862 1.00 14.51 H new ATOM 0 HD2 LYS A 72 14.721 -0.748 3.227 1.00 22.42 H new ATOM 0 HD3 LYS A 72 14.380 -2.030 4.371 1.00 22.42 H new ATOM 0 HE2 LYS A 72 17.262 -1.441 4.187 1.00 14.32 H new ATOM 0 HE3 LYS A 72 16.327 -0.032 4.649 1.00 14.32 H new ATOM 0 HZ1 LYS A 72 17.013 -1.297 6.568 1.00 71.21 H new ATOM 0 HZ2 LYS A 72 15.320 -1.319 6.430 1.00 71.21 H new ATOM 0 HZ3 LYS A 72 16.226 -2.684 5.982 1.00 71.21 H new ATOM 1171 N LYS A 73 13.066 -5.044 5.117 1.00 21.21 N ATOM 1172 CA LYS A 73 11.856 -5.215 5.895 1.00 13.45 C ATOM 1173 C LYS A 73 11.156 -3.871 5.885 1.00 22.45 C ATOM 1174 O LYS A 73 11.815 -2.834 6.037 1.00 22.33 O ATOM 1175 CB LYS A 73 12.184 -5.644 7.326 1.00 52.04 C ATOM 1176 CG LYS A 73 10.915 -6.079 8.067 1.00 41.54 C ATOM 1177 CD LYS A 73 11.204 -7.152 9.129 1.00 34.40 C ATOM 1178 CE LYS A 73 10.558 -6.865 10.489 1.00 30.05 C ATOM 1179 NZ LYS A 73 10.910 -5.536 11.041 1.00 25.12 N ATOM 0 H LYS A 73 13.914 -4.972 5.679 1.00 21.21 H new ATOM 0 HA LYS A 73 11.223 -5.995 5.473 1.00 13.45 H new ATOM 0 HB2 LYS A 73 12.901 -6.465 7.309 1.00 52.04 H new ATOM 0 HB3 LYS A 73 12.657 -4.819 7.859 1.00 52.04 H new ATOM 0 HG2 LYS A 73 10.459 -5.211 8.544 1.00 41.54 H new ATOM 0 HG3 LYS A 73 10.191 -6.466 7.349 1.00 41.54 H new ATOM 0 HD2 LYS A 73 10.849 -8.116 8.764 1.00 34.40 H new ATOM 0 HD3 LYS A 73 12.283 -7.239 9.260 1.00 34.40 H new ATOM 0 HE2 LYS A 73 9.475 -6.933 10.390 1.00 30.05 H new ATOM 0 HE3 LYS A 73 10.862 -7.636 11.197 1.00 30.05 H new ATOM 0 HZ1 LYS A 73 10.837 -5.560 12.078 1.00 25.12 H new ATOM 0 HZ2 LYS A 73 11.884 -5.294 10.768 1.00 25.12 H new ATOM 0 HZ3 LYS A 73 10.257 -4.820 10.665 1.00 25.12 H new ATOM 1193 N ILE A 74 9.836 -3.910 5.767 1.00 23.02 N ATOM 1194 CA ILE A 74 9.004 -2.721 5.719 1.00 65.12 C ATOM 1195 C ILE A 74 7.882 -2.741 6.751 1.00 53.43 C ATOM 1196 O ILE A 74 7.673 -3.736 7.445 1.00 51.43 O ATOM 1197 CB ILE A 74 8.565 -2.435 4.275 1.00 54.35 C ATOM 1198 CG1 ILE A 74 7.506 -3.450 3.812 1.00 10.02 C ATOM 1199 CG2 ILE A 74 9.762 -2.443 3.308 1.00 51.14 C ATOM 1200 CD1 ILE A 74 7.091 -3.254 2.358 1.00 71.04 C ATOM 0 H ILE A 74 9.308 -4.781 5.701 1.00 23.02 H new ATOM 0 HA ILE A 74 9.601 -1.862 6.025 1.00 65.12 H new ATOM 0 HB ILE A 74 8.125 -1.438 4.263 1.00 54.35 H new ATOM 0 HG12 ILE A 74 7.897 -4.459 3.940 1.00 10.02 H new ATOM 0 HG13 ILE A 74 6.626 -3.366 4.450 1.00 10.02 H new ATOM 0 HG21 ILE A 74 9.414 -2.237 2.296 1.00 51.14 H new ATOM 0 HG22 ILE A 74 10.477 -1.677 3.608 1.00 51.14 H new ATOM 0 HG23 ILE A 74 10.244 -3.420 3.334 1.00 51.14 H new ATOM 0 HD11 ILE A 74 6.342 -3.999 2.090 1.00 71.04 H new ATOM 0 HD12 ILE A 74 6.672 -2.256 2.231 1.00 71.04 H new ATOM 0 HD13 ILE A 74 7.962 -3.366 1.713 1.00 71.04 H new ATOM 1212 N ASN A 75 7.195 -1.613 6.921 1.00 62.24 N ATOM 1213 CA ASN A 75 6.090 -1.433 7.861 1.00 12.33 C ATOM 1214 C ASN A 75 4.857 -0.919 7.146 1.00 73.10 C ATOM 1215 O ASN A 75 5.003 -0.298 6.098 1.00 11.13 O ATOM 1216 CB ASN A 75 6.445 -0.426 8.967 1.00 62.40 C ATOM 1217 CG ASN A 75 7.276 0.761 8.520 1.00 23.32 C ATOM 1218 OD1 ASN A 75 8.469 0.814 8.804 1.00 14.30 O ATOM 1219 ND2 ASN A 75 6.668 1.739 7.881 1.00 52.24 N ATOM 0 H ASN A 75 7.400 -0.768 6.388 1.00 62.24 H new ATOM 0 HA ASN A 75 5.896 -2.410 8.304 1.00 12.33 H new ATOM 0 HB2 ASN A 75 5.520 -0.055 9.409 1.00 62.40 H new ATOM 0 HB3 ASN A 75 6.986 -0.951 9.754 1.00 62.40 H new ATOM 0 HD21 ASN A 75 7.190 2.571 7.607 1.00 52.24 H new ATOM 0 HD22 ASN A 75 5.675 1.664 7.660 1.00 52.24 H new ATOM 1226 N VAL A 76 3.676 -1.144 7.731 1.00 15.44 N ATOM 1227 CA VAL A 76 2.382 -0.713 7.211 1.00 41.12 C ATOM 1228 C VAL A 76 1.536 -0.147 8.376 1.00 71.25 C ATOM 1229 O VAL A 76 1.697 -0.591 9.514 1.00 52.01 O ATOM 1230 CB VAL A 76 1.697 -1.909 6.517 1.00 64.24 C ATOM 1231 CG1 VAL A 76 0.315 -1.520 5.983 1.00 3.33 C ATOM 1232 CG2 VAL A 76 2.493 -2.472 5.331 1.00 53.30 C ATOM 0 H VAL A 76 3.596 -1.651 8.613 1.00 15.44 H new ATOM 0 HA VAL A 76 2.499 0.078 6.470 1.00 41.12 H new ATOM 0 HB VAL A 76 1.628 -2.673 7.291 1.00 64.24 H new ATOM 0 HG11 VAL A 76 -0.144 -2.382 5.499 1.00 3.33 H new ATOM 0 HG12 VAL A 76 -0.315 -1.190 6.809 1.00 3.33 H new ATOM 0 HG13 VAL A 76 0.419 -0.711 5.260 1.00 3.33 H new ATOM 0 HG21 VAL A 76 1.950 -3.310 4.893 1.00 53.30 H new ATOM 0 HG22 VAL A 76 2.626 -1.694 4.580 1.00 53.30 H new ATOM 0 HG23 VAL A 76 3.469 -2.813 5.677 1.00 53.30 H new ATOM 1242 N GLU A 77 0.663 0.835 8.110 1.00 31.42 N ATOM 1243 CA GLU A 77 -0.257 1.503 9.040 1.00 10.43 C ATOM 1244 C GLU A 77 -1.314 2.285 8.233 1.00 21.13 C ATOM 1245 O GLU A 77 -1.246 2.322 7.001 1.00 43.10 O ATOM 1246 CB GLU A 77 0.490 2.419 10.031 1.00 33.24 C ATOM 1247 CG GLU A 77 1.384 3.492 9.414 1.00 54.13 C ATOM 1248 CD GLU A 77 2.473 3.940 10.377 1.00 51.33 C ATOM 1249 OE1 GLU A 77 2.244 4.886 11.161 1.00 74.45 O ATOM 1250 OE2 GLU A 77 3.587 3.371 10.310 1.00 62.05 O ATOM 0 H GLU A 77 0.576 1.211 7.166 1.00 31.42 H new ATOM 0 HA GLU A 77 -0.756 0.745 9.643 1.00 10.43 H new ATOM 0 HB2 GLU A 77 -0.247 2.911 10.666 1.00 33.24 H new ATOM 0 HB3 GLU A 77 1.103 1.794 10.680 1.00 33.24 H new ATOM 0 HG2 GLU A 77 1.841 3.105 8.503 1.00 54.13 H new ATOM 0 HG3 GLU A 77 0.777 4.350 9.127 1.00 54.13 H new ATOM 1257 N LEU A 78 -2.313 2.875 8.903 1.00 42.13 N ATOM 1258 CA LEU A 78 -3.381 3.659 8.277 1.00 74.25 C ATOM 1259 C LEU A 78 -2.992 5.131 8.240 1.00 53.44 C ATOM 1260 O LEU A 78 -2.301 5.630 9.133 1.00 32.42 O ATOM 1261 CB LEU A 78 -4.694 3.559 9.094 1.00 21.45 C ATOM 1262 CG LEU A 78 -5.719 2.513 8.631 1.00 72.41 C ATOM 1263 CD1 LEU A 78 -6.360 2.880 7.290 1.00 61.31 C ATOM 1264 CD2 LEU A 78 -5.114 1.114 8.554 1.00 14.01 C ATOM 0 H LEU A 78 -2.401 2.818 9.918 1.00 42.13 H new ATOM 0 HA LEU A 78 -3.529 3.263 7.272 1.00 74.25 H new ATOM 0 HB2 LEU A 78 -4.434 3.344 10.130 1.00 21.45 H new ATOM 0 HB3 LEU A 78 -5.177 4.536 9.082 1.00 21.45 H new ATOM 0 HG LEU A 78 -6.502 2.508 9.389 1.00 72.41 H new ATOM 0 HD11 LEU A 78 -7.077 2.109 7.006 1.00 61.31 H new ATOM 0 HD12 LEU A 78 -6.873 3.837 7.382 1.00 61.31 H new ATOM 0 HD13 LEU A 78 -5.587 2.955 6.526 1.00 61.31 H new ATOM 0 HD21 LEU A 78 -5.874 0.407 8.223 1.00 14.01 H new ATOM 0 HD22 LEU A 78 -4.285 1.114 7.846 1.00 14.01 H new ATOM 0 HD23 LEU A 78 -4.750 0.820 9.539 1.00 14.01 H new ATOM 1276 N THR A 79 -3.513 5.864 7.258 1.00 45.44 N ATOM 1277 CA THR A 79 -3.265 7.291 7.110 1.00 30.12 C ATOM 1278 C THR A 79 -4.572 7.947 6.686 1.00 53.23 C ATOM 1279 O THR A 79 -4.833 8.160 5.504 1.00 53.05 O ATOM 1280 CB THR A 79 -2.068 7.553 6.188 1.00 33.24 C ATOM 1281 OG1 THR A 79 -1.871 8.938 5.984 1.00 12.13 O ATOM 1282 CG2 THR A 79 -2.051 6.762 4.892 1.00 12.00 C ATOM 0 H THR A 79 -4.124 5.478 6.538 1.00 45.44 H new ATOM 0 HA THR A 79 -2.964 7.749 8.052 1.00 30.12 H new ATOM 0 HB THR A 79 -1.208 7.160 6.730 1.00 33.24 H new ATOM 0 HG1 THR A 79 -1.101 9.075 5.394 1.00 12.13 H new ATOM 0 HG21 THR A 79 -1.163 7.024 4.317 1.00 12.00 H new ATOM 0 HG22 THR A 79 -2.036 5.696 5.117 1.00 12.00 H new ATOM 0 HG23 THR A 79 -2.942 6.998 4.310 1.00 12.00 H new