USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 376 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 Single : A 5 SER OG : rot 27:sc= 0.142 USER MOD Single : A 7 THR OG1 : rot -72:sc= -1.86! USER MOD Single : A 12 LYS NZ :NH3+ -169:sc= 1.27 (180deg=0.828) USER MOD Single : A 13 MET CE :methyl -175:sc= -0.441 (180deg=-0.576) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0392) USER MOD Single : A 24 LYS NZ :NH3+ 161:sc= -0.0533 (180deg=-0.344) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 1.16 K(o=1.2,f=-0.051) USER MOD Single : A 29 THR OG1 : rot 36:sc= 0.59 USER MOD Single : A 31 ASN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 32 TYR OH : rot 80:sc= -1.59! USER MOD Single : A 42 THR OG1 : rot -141:sc= -1.09! USER MOD Single : A 48 LYS NZ :NH3+ -169:sc=-0.000852 (180deg=-0.132) USER MOD ----------------------------------------------------------------- ATOM 61 N SER A 5 0.886 -8.813 -3.333 1.00 31.23 N ATOM 62 CA SER A 5 0.351 -8.539 -4.649 1.00 52.30 C ATOM 63 C SER A 5 -0.454 -7.247 -4.639 1.00 10.02 C ATOM 64 O SER A 5 -1.546 -7.188 -4.075 1.00 23.44 O ATOM 65 CB SER A 5 -0.521 -9.706 -5.096 1.00 63.13 C ATOM 66 OG SER A 5 0.203 -10.923 -5.045 1.00 54.41 O ATOM 0 HA SER A 5 1.176 -8.419 -5.351 1.00 52.30 H new ATOM 0 HB2 SER A 5 -1.401 -9.774 -4.457 1.00 63.13 H new ATOM 0 HB3 SER A 5 -0.877 -9.532 -6.111 1.00 63.13 H new ATOM 0 HG SER A 5 0.914 -10.853 -4.374 1.00 54.41 H new ATOM 72 N TRP A 6 0.103 -6.205 -5.235 1.00 63.34 N ATOM 73 CA TRP A 6 -0.582 -4.927 -5.331 1.00 32.33 C ATOM 74 C TRP A 6 -1.581 -4.938 -6.475 1.00 10.42 C ATOM 75 O TRP A 6 -1.315 -5.495 -7.541 1.00 5.42 O ATOM 76 CB TRP A 6 0.421 -3.792 -5.527 1.00 64.20 C ATOM 77 CG TRP A 6 1.156 -3.424 -4.277 1.00 12.41 C ATOM 78 CD1 TRP A 6 2.005 -4.213 -3.554 1.00 51.04 C ATOM 79 CD2 TRP A 6 1.109 -2.162 -3.607 1.00 4.24 C ATOM 80 NE1 TRP A 6 2.483 -3.517 -2.472 1.00 64.24 N ATOM 81 CE2 TRP A 6 1.950 -2.255 -2.485 1.00 11.34 C ATOM 82 CE3 TRP A 6 0.437 -0.960 -3.850 1.00 11.44 C ATOM 83 CZ2 TRP A 6 2.138 -1.192 -1.607 1.00 21.11 C ATOM 84 CZ3 TRP A 6 0.622 0.095 -2.976 1.00 13.00 C ATOM 85 CH2 TRP A 6 1.469 -0.027 -1.867 1.00 52.12 C ATOM 0 H TRP A 6 1.030 -6.220 -5.660 1.00 63.34 H new ATOM 0 HA TRP A 6 -1.120 -4.763 -4.398 1.00 32.33 H new ATOM 0 HB2 TRP A 6 1.142 -4.083 -6.291 1.00 64.20 H new ATOM 0 HB3 TRP A 6 -0.105 -2.914 -5.902 1.00 64.20 H new ATOM 0 HD1 TRP A 6 2.262 -5.233 -3.798 1.00 51.04 H new ATOM 0 HE1 TRP A 6 3.130 -3.880 -1.772 1.00 64.24 H new ATOM 0 HE3 TRP A 6 -0.215 -0.858 -4.705 1.00 11.44 H new ATOM 0 HZ2 TRP A 6 2.789 -1.283 -0.750 1.00 21.11 H new ATOM 0 HZ3 TRP A 6 0.106 1.027 -3.151 1.00 13.00 H new ATOM 0 HH2 TRP A 6 1.597 0.816 -1.204 1.00 52.12 H new ATOM 96 N THR A 7 -2.731 -4.333 -6.242 1.00 4.11 N ATOM 97 CA THR A 7 -3.764 -4.241 -7.255 1.00 12.12 C ATOM 98 C THR A 7 -3.560 -3.008 -8.122 1.00 12.25 C ATOM 99 O THR A 7 -2.837 -2.084 -7.740 1.00 65.04 O ATOM 100 CB THR A 7 -5.161 -4.180 -6.614 1.00 51.44 C ATOM 101 OG1 THR A 7 -5.200 -3.138 -5.631 1.00 14.02 O ATOM 102 CG2 THR A 7 -5.518 -5.506 -5.966 1.00 65.41 C ATOM 0 H THR A 7 -2.973 -3.895 -5.353 1.00 4.11 H new ATOM 0 HA THR A 7 -3.694 -5.135 -7.875 1.00 12.12 H new ATOM 0 HB THR A 7 -5.889 -3.971 -7.398 1.00 51.44 H new ATOM 0 HG1 THR A 7 -4.680 -3.409 -4.846 1.00 14.02 H new ATOM 0 HG21 THR A 7 -6.510 -5.437 -5.520 1.00 65.41 H new ATOM 0 HG22 THR A 7 -5.513 -6.293 -6.720 1.00 65.41 H new ATOM 0 HG23 THR A 7 -4.788 -5.741 -5.192 1.00 65.41 H new ATOM 110 N ALA A 8 -4.207 -2.997 -9.281 1.00 10.42 N ATOM 111 CA ALA A 8 -4.137 -1.862 -10.191 1.00 24.24 C ATOM 112 C ALA A 8 -4.591 -0.579 -9.506 1.00 25.42 C ATOM 113 O ALA A 8 -4.029 0.489 -9.740 1.00 21.05 O ATOM 114 CB ALA A 8 -4.984 -2.127 -11.424 1.00 21.13 C ATOM 0 H ALA A 8 -4.789 -3.766 -9.614 1.00 10.42 H new ATOM 0 HA ALA A 8 -3.098 -1.734 -10.493 1.00 24.24 H new ATOM 0 HB1 ALA A 8 -4.924 -1.272 -12.097 1.00 21.13 H new ATOM 0 HB2 ALA A 8 -4.615 -3.017 -11.934 1.00 21.13 H new ATOM 0 HB3 ALA A 8 -6.021 -2.283 -11.126 1.00 21.13 H new ATOM 120 N GLU A 9 -5.602 -0.704 -8.654 1.00 4.12 N ATOM 121 CA GLU A 9 -6.142 0.432 -7.917 1.00 23.33 C ATOM 122 C GLU A 9 -5.129 0.975 -6.916 1.00 64.23 C ATOM 123 O GLU A 9 -4.922 2.188 -6.822 1.00 31.32 O ATOM 124 CB GLU A 9 -7.426 0.019 -7.199 1.00 52.32 C ATOM 125 CG GLU A 9 -8.566 -0.301 -8.148 1.00 21.03 C ATOM 126 CD GLU A 9 -8.983 0.906 -8.960 1.00 60.22 C ATOM 127 OE1 GLU A 9 -9.863 1.659 -8.499 1.00 41.24 O ATOM 128 OE2 GLU A 9 -8.434 1.113 -10.060 1.00 31.31 O ATOM 0 H GLU A 9 -6.068 -1.589 -8.456 1.00 4.12 H new ATOM 0 HA GLU A 9 -6.365 1.227 -8.629 1.00 23.33 H new ATOM 0 HB2 GLU A 9 -7.223 -0.854 -6.578 1.00 52.32 H new ATOM 0 HB3 GLU A 9 -7.734 0.822 -6.529 1.00 52.32 H new ATOM 0 HG2 GLU A 9 -8.263 -1.104 -8.821 1.00 21.03 H new ATOM 0 HG3 GLU A 9 -9.420 -0.667 -7.578 1.00 21.03 H new ATOM 135 N ALA A 10 -4.493 0.072 -6.179 1.00 33.53 N ATOM 136 CA ALA A 10 -3.506 0.458 -5.179 1.00 73.20 C ATOM 137 C ALA A 10 -2.308 1.135 -5.836 1.00 31.31 C ATOM 138 O ALA A 10 -1.868 2.201 -5.400 1.00 43.12 O ATOM 139 CB ALA A 10 -3.062 -0.754 -4.373 1.00 74.53 C ATOM 0 H ALA A 10 -4.644 -0.934 -6.256 1.00 33.53 H new ATOM 0 HA ALA A 10 -3.969 1.173 -4.499 1.00 73.20 H new ATOM 0 HB1 ALA A 10 -2.325 -0.447 -3.631 1.00 74.53 H new ATOM 0 HB2 ALA A 10 -3.924 -1.191 -3.869 1.00 74.53 H new ATOM 0 HB3 ALA A 10 -2.619 -1.493 -5.041 1.00 74.53 H new ATOM 145 N GLU A 11 -1.802 0.525 -6.903 1.00 23.43 N ATOM 146 CA GLU A 11 -0.654 1.067 -7.622 1.00 75.05 C ATOM 147 C GLU A 11 -0.997 2.405 -8.270 1.00 14.30 C ATOM 148 O GLU A 11 -0.157 3.299 -8.348 1.00 32.23 O ATOM 149 CB GLU A 11 -0.177 0.087 -8.692 1.00 13.23 C ATOM 150 CG GLU A 11 0.242 -1.265 -8.144 1.00 74.53 C ATOM 151 CD GLU A 11 0.798 -2.167 -9.220 1.00 62.50 C ATOM 152 OE1 GLU A 11 0.061 -2.478 -10.180 1.00 61.20 O ATOM 153 OE2 GLU A 11 1.981 -2.558 -9.123 1.00 71.50 O ATOM 0 H GLU A 11 -2.169 -0.345 -7.289 1.00 23.43 H new ATOM 0 HA GLU A 11 0.146 1.223 -6.898 1.00 75.05 H new ATOM 0 HB2 GLU A 11 -0.975 -0.058 -9.420 1.00 13.23 H new ATOM 0 HB3 GLU A 11 0.664 0.528 -9.226 1.00 13.23 H new ATOM 0 HG2 GLU A 11 0.993 -1.124 -7.367 1.00 74.53 H new ATOM 0 HG3 GLU A 11 -0.616 -1.747 -7.675 1.00 74.53 H new ATOM 160 N LYS A 12 -2.244 2.534 -8.713 1.00 72.31 N ATOM 161 CA LYS A 12 -2.720 3.752 -9.364 1.00 23.13 C ATOM 162 C LYS A 12 -2.587 4.954 -8.431 1.00 71.22 C ATOM 163 O LYS A 12 -2.186 6.041 -8.851 1.00 12.32 O ATOM 164 CB LYS A 12 -4.179 3.566 -9.796 1.00 51.12 C ATOM 165 CG LYS A 12 -4.739 4.701 -10.637 1.00 42.21 C ATOM 166 CD LYS A 12 -6.152 4.387 -11.114 1.00 60.22 C ATOM 167 CE LYS A 12 -7.139 4.330 -9.957 1.00 13.13 C ATOM 168 NZ LYS A 12 -8.466 3.804 -10.376 1.00 33.43 N ATOM 0 H LYS A 12 -2.950 1.802 -8.632 1.00 72.31 H new ATOM 0 HA LYS A 12 -2.107 3.943 -10.245 1.00 23.13 H new ATOM 0 HB2 LYS A 12 -4.261 2.638 -10.361 1.00 51.12 H new ATOM 0 HB3 LYS A 12 -4.796 3.453 -8.905 1.00 51.12 H new ATOM 0 HG2 LYS A 12 -4.745 5.621 -10.053 1.00 42.21 H new ATOM 0 HG3 LYS A 12 -4.092 4.874 -11.497 1.00 42.21 H new ATOM 0 HD2 LYS A 12 -6.472 5.146 -11.828 1.00 60.22 H new ATOM 0 HD3 LYS A 12 -6.154 3.433 -11.641 1.00 60.22 H new ATOM 0 HE2 LYS A 12 -6.733 3.699 -9.166 1.00 13.13 H new ATOM 0 HE3 LYS A 12 -7.262 5.328 -9.537 1.00 13.13 H new ATOM 0 HZ1 LYS A 12 -9.156 3.955 -9.613 1.00 33.43 H new ATOM 0 HZ2 LYS A 12 -8.782 4.302 -11.232 1.00 33.43 H new ATOM 0 HZ3 LYS A 12 -8.389 2.786 -10.576 1.00 33.43 H new ATOM 182 N MET A 13 -2.906 4.746 -7.158 1.00 31.52 N ATOM 183 CA MET A 13 -2.796 5.805 -6.162 1.00 53.35 C ATOM 184 C MET A 13 -1.353 5.966 -5.702 1.00 34.24 C ATOM 185 O MET A 13 -0.913 7.070 -5.379 1.00 32.33 O ATOM 186 CB MET A 13 -3.702 5.514 -4.964 1.00 42.41 C ATOM 187 CG MET A 13 -5.185 5.604 -5.288 1.00 33.05 C ATOM 188 SD MET A 13 -6.238 5.298 -3.857 1.00 12.22 S ATOM 189 CE MET A 13 -5.802 3.600 -3.479 1.00 12.31 C ATOM 0 H MET A 13 -3.242 3.855 -6.792 1.00 31.52 H new ATOM 0 HA MET A 13 -3.118 6.738 -6.624 1.00 53.35 H new ATOM 0 HB2 MET A 13 -3.481 4.516 -4.586 1.00 42.41 H new ATOM 0 HB3 MET A 13 -3.470 6.217 -4.164 1.00 42.41 H new ATOM 0 HG2 MET A 13 -5.404 6.594 -5.689 1.00 33.05 H new ATOM 0 HG3 MET A 13 -5.425 4.883 -6.070 1.00 33.05 H new ATOM 0 HE1 MET A 13 -6.434 3.233 -2.670 1.00 12.31 H new ATOM 0 HE2 MET A 13 -5.949 2.981 -4.364 1.00 12.31 H new ATOM 0 HE3 MET A 13 -4.757 3.552 -3.172 1.00 12.31 H new ATOM 199 N LEU A 14 -0.613 4.863 -5.691 1.00 40.02 N ATOM 200 CA LEU A 14 0.789 4.882 -5.287 1.00 40.32 C ATOM 201 C LEU A 14 1.624 5.666 -6.298 1.00 22.25 C ATOM 202 O LEU A 14 2.681 6.204 -5.967 1.00 71.15 O ATOM 203 CB LEU A 14 1.318 3.449 -5.154 1.00 71.23 C ATOM 204 CG LEU A 14 2.727 3.321 -4.568 1.00 55.34 C ATOM 205 CD1 LEU A 14 2.762 3.837 -3.138 1.00 13.25 C ATOM 206 CD2 LEU A 14 3.204 1.876 -4.630 1.00 54.11 C ATOM 0 H LEU A 14 -0.961 3.942 -5.958 1.00 40.02 H new ATOM 0 HA LEU A 14 0.868 5.376 -4.319 1.00 40.32 H new ATOM 0 HB2 LEU A 14 0.629 2.882 -4.527 1.00 71.23 H new ATOM 0 HB3 LEU A 14 1.309 2.983 -6.140 1.00 71.23 H new ATOM 0 HG LEU A 14 3.404 3.930 -5.167 1.00 55.34 H new ATOM 0 HD11 LEU A 14 3.772 3.737 -2.740 1.00 13.25 H new ATOM 0 HD12 LEU A 14 2.468 4.886 -3.123 1.00 13.25 H new ATOM 0 HD13 LEU A 14 2.071 3.258 -2.525 1.00 13.25 H new ATOM 0 HD21 LEU A 14 4.207 1.806 -4.209 1.00 54.11 H new ATOM 0 HD22 LEU A 14 2.525 1.244 -4.058 1.00 54.11 H new ATOM 0 HD23 LEU A 14 3.222 1.543 -5.668 1.00 54.11 H new ATOM 218 N GLY A 15 1.134 5.733 -7.532 1.00 52.51 N ATOM 219 CA GLY A 15 1.813 6.483 -8.574 1.00 62.41 C ATOM 220 C GLY A 15 1.758 7.982 -8.344 1.00 42.23 C ATOM 221 O GLY A 15 2.584 8.729 -8.870 1.00 4.24 O ATOM 0 H GLY A 15 0.272 5.277 -7.831 1.00 52.51 H new ATOM 0 HA2 GLY A 15 2.854 6.165 -8.626 1.00 62.41 H new ATOM 0 HA3 GLY A 15 1.360 6.250 -9.538 1.00 62.41 H new ATOM 225 N LYS A 16 0.784 8.425 -7.557 1.00 24.12 N ATOM 226 CA LYS A 16 0.660 9.837 -7.211 1.00 54.13 C ATOM 227 C LYS A 16 1.658 10.205 -6.121 1.00 2.43 C ATOM 228 O LYS A 16 1.931 11.380 -5.877 1.00 51.12 O ATOM 229 CB LYS A 16 -0.760 10.154 -6.738 1.00 21.23 C ATOM 230 CG LYS A 16 -1.791 10.174 -7.854 1.00 23.13 C ATOM 231 CD LYS A 16 -3.171 10.542 -7.331 1.00 43.10 C ATOM 232 CE LYS A 16 -4.151 10.797 -8.467 1.00 1.02 C ATOM 233 NZ LYS A 16 -5.493 11.194 -7.962 1.00 54.11 N ATOM 0 H LYS A 16 0.068 7.826 -7.146 1.00 24.12 H new ATOM 0 HA LYS A 16 0.873 10.425 -8.104 1.00 54.13 H new ATOM 0 HB2 LYS A 16 -1.058 9.415 -5.994 1.00 21.23 H new ATOM 0 HB3 LYS A 16 -0.759 11.124 -6.241 1.00 21.23 H new ATOM 0 HG2 LYS A 16 -1.488 10.889 -8.618 1.00 23.13 H new ATOM 0 HG3 LYS A 16 -1.831 9.195 -8.332 1.00 23.13 H new ATOM 0 HD2 LYS A 16 -3.547 9.738 -6.699 1.00 43.10 H new ATOM 0 HD3 LYS A 16 -3.098 11.432 -6.706 1.00 43.10 H new ATOM 0 HE2 LYS A 16 -3.760 11.582 -9.115 1.00 1.02 H new ATOM 0 HE3 LYS A 16 -4.243 9.898 -9.076 1.00 1.02 H new ATOM 0 HZ1 LYS A 16 -6.132 11.359 -8.766 1.00 54.11 H new ATOM 0 HZ2 LYS A 16 -5.878 10.435 -7.364 1.00 54.11 H new ATOM 0 HZ3 LYS A 16 -5.409 12.066 -7.402 1.00 54.11 H new ATOM 247 N VAL A 17 2.189 9.185 -5.472 1.00 74.12 N ATOM 248 CA VAL A 17 3.168 9.363 -4.417 1.00 33.23 C ATOM 249 C VAL A 17 4.573 9.428 -5.013 1.00 72.21 C ATOM 250 O VAL A 17 4.933 8.590 -5.845 1.00 23.24 O ATOM 251 CB VAL A 17 3.074 8.207 -3.395 1.00 45.22 C ATOM 252 CG1 VAL A 17 4.199 8.268 -2.371 1.00 43.51 C ATOM 253 CG2 VAL A 17 1.722 8.225 -2.698 1.00 62.44 C ATOM 0 H VAL A 17 1.954 8.211 -5.662 1.00 74.12 H new ATOM 0 HA VAL A 17 2.960 10.300 -3.900 1.00 33.23 H new ATOM 0 HB VAL A 17 3.178 7.271 -3.944 1.00 45.22 H new ATOM 0 HG11 VAL A 17 4.098 7.439 -1.670 1.00 43.51 H new ATOM 0 HG12 VAL A 17 5.160 8.197 -2.881 1.00 43.51 H new ATOM 0 HG13 VAL A 17 4.145 9.211 -1.827 1.00 43.51 H new ATOM 0 HG21 VAL A 17 1.671 7.405 -1.982 1.00 62.44 H new ATOM 0 HG22 VAL A 17 1.595 9.173 -2.175 1.00 62.44 H new ATOM 0 HG23 VAL A 17 0.930 8.110 -3.438 1.00 62.44 H new ATOM 263 N PRO A 18 5.367 10.443 -4.618 1.00 15.35 N ATOM 264 CA PRO A 18 6.745 10.613 -5.095 1.00 14.14 C ATOM 265 C PRO A 18 7.549 9.322 -5.001 1.00 53.01 C ATOM 266 O PRO A 18 7.576 8.675 -3.953 1.00 72.13 O ATOM 267 CB PRO A 18 7.314 11.670 -4.151 1.00 0.22 C ATOM 268 CG PRO A 18 6.131 12.470 -3.730 1.00 34.32 C ATOM 269 CD PRO A 18 4.977 11.507 -3.672 1.00 55.43 C ATOM 0 HA PRO A 18 6.785 10.897 -6.147 1.00 14.14 H new ATOM 0 HB2 PRO A 18 7.809 11.212 -3.294 1.00 0.22 H new ATOM 0 HB3 PRO A 18 8.056 12.292 -4.652 1.00 0.22 H new ATOM 0 HG2 PRO A 18 6.300 12.935 -2.759 1.00 34.32 H new ATOM 0 HG3 PRO A 18 5.932 13.275 -4.438 1.00 34.32 H new ATOM 0 HD2 PRO A 18 4.832 11.115 -2.665 1.00 55.43 H new ATOM 0 HD3 PRO A 18 4.042 11.983 -3.967 1.00 55.43 H new ATOM 277 N PHE A 19 8.217 8.961 -6.094 1.00 54.41 N ATOM 278 CA PHE A 19 8.904 7.674 -6.180 1.00 22.04 C ATOM 279 C PHE A 19 10.045 7.572 -5.169 1.00 34.44 C ATOM 280 O PHE A 19 10.501 6.476 -4.850 1.00 3.34 O ATOM 281 CB PHE A 19 9.417 7.411 -7.605 1.00 21.22 C ATOM 282 CG PHE A 19 10.481 8.358 -8.086 1.00 52.41 C ATOM 283 CD1 PHE A 19 10.140 9.572 -8.664 1.00 72.12 C ATOM 284 CD2 PHE A 19 11.822 8.027 -7.980 1.00 51.43 C ATOM 285 CE1 PHE A 19 11.115 10.437 -9.120 1.00 50.23 C ATOM 286 CE2 PHE A 19 12.801 8.887 -8.437 1.00 65.21 C ATOM 287 CZ PHE A 19 12.447 10.093 -9.007 1.00 21.34 C ATOM 0 H PHE A 19 8.297 9.539 -6.930 1.00 54.41 H new ATOM 0 HA PHE A 19 8.173 6.904 -5.933 1.00 22.04 H new ATOM 0 HB2 PHE A 19 9.809 6.395 -7.651 1.00 21.22 H new ATOM 0 HB3 PHE A 19 8.573 7.458 -8.293 1.00 21.22 H new ATOM 0 HD1 PHE A 19 9.099 9.844 -8.759 1.00 72.12 H new ATOM 0 HD2 PHE A 19 12.105 7.085 -7.534 1.00 51.43 H new ATOM 0 HE1 PHE A 19 10.836 11.381 -9.564 1.00 50.23 H new ATOM 0 HE2 PHE A 19 13.843 8.616 -8.348 1.00 65.21 H new ATOM 0 HZ PHE A 19 13.211 10.767 -9.364 1.00 21.34 H new ATOM 297 N PHE A 20 10.496 8.716 -4.668 1.00 22.33 N ATOM 298 CA PHE A 20 11.521 8.746 -3.631 1.00 63.13 C ATOM 299 C PHE A 20 11.000 8.082 -2.361 1.00 32.43 C ATOM 300 O PHE A 20 11.551 7.090 -1.885 1.00 52.14 O ATOM 301 CB PHE A 20 11.931 10.186 -3.311 1.00 61.53 C ATOM 302 CG PHE A 20 12.439 10.966 -4.489 1.00 44.14 C ATOM 303 CD1 PHE A 20 13.750 10.824 -4.917 1.00 12.53 C ATOM 304 CD2 PHE A 20 11.610 11.850 -5.157 1.00 21.15 C ATOM 305 CE1 PHE A 20 14.223 11.550 -5.994 1.00 33.13 C ATOM 306 CE2 PHE A 20 12.077 12.580 -6.232 1.00 55.11 C ATOM 307 CZ PHE A 20 13.385 12.430 -6.652 1.00 73.03 C ATOM 0 H PHE A 20 10.168 9.636 -4.963 1.00 22.33 H new ATOM 0 HA PHE A 20 12.391 8.203 -4.001 1.00 63.13 H new ATOM 0 HB2 PHE A 20 11.073 10.709 -2.888 1.00 61.53 H new ATOM 0 HB3 PHE A 20 12.704 10.168 -2.543 1.00 61.53 H new ATOM 0 HD1 PHE A 20 14.409 10.139 -4.404 1.00 12.53 H new ATOM 0 HD2 PHE A 20 10.586 11.970 -4.834 1.00 21.15 H new ATOM 0 HE1 PHE A 20 15.245 11.430 -6.321 1.00 33.13 H new ATOM 0 HE2 PHE A 20 11.420 13.268 -6.744 1.00 55.11 H new ATOM 0 HZ PHE A 20 13.752 13.000 -7.493 1.00 73.03 H new ATOM 317 N VAL A 21 9.909 8.624 -1.835 1.00 62.32 N ATOM 318 CA VAL A 21 9.343 8.147 -0.580 1.00 35.44 C ATOM 319 C VAL A 21 8.465 6.919 -0.799 1.00 55.41 C ATOM 320 O VAL A 21 8.114 6.220 0.153 1.00 71.33 O ATOM 321 CB VAL A 21 8.523 9.252 0.123 1.00 3.13 C ATOM 322 CG1 VAL A 21 9.401 10.458 0.421 1.00 70.31 C ATOM 323 CG2 VAL A 21 7.320 9.660 -0.718 1.00 3.25 C ATOM 0 H VAL A 21 9.397 9.397 -2.260 1.00 62.32 H new ATOM 0 HA VAL A 21 10.180 7.870 0.061 1.00 35.44 H new ATOM 0 HB VAL A 21 8.153 8.850 1.066 1.00 3.13 H new ATOM 0 HG11 VAL A 21 8.808 11.227 0.916 1.00 70.31 H new ATOM 0 HG12 VAL A 21 10.222 10.158 1.072 1.00 70.31 H new ATOM 0 HG13 VAL A 21 9.803 10.855 -0.511 1.00 70.31 H new ATOM 0 HG21 VAL A 21 6.761 10.439 -0.199 1.00 3.25 H new ATOM 0 HG22 VAL A 21 7.661 10.039 -1.682 1.00 3.25 H new ATOM 0 HG23 VAL A 21 6.676 8.795 -0.876 1.00 3.25 H new ATOM 333 N ARG A 22 8.136 6.657 -2.060 1.00 2.32 N ATOM 334 CA ARG A 22 7.283 5.528 -2.433 1.00 45.44 C ATOM 335 C ARG A 22 7.839 4.209 -1.896 1.00 34.13 C ATOM 336 O ARG A 22 7.082 3.334 -1.480 1.00 12.23 O ATOM 337 CB ARG A 22 7.148 5.455 -3.957 1.00 73.52 C ATOM 338 CG ARG A 22 6.199 4.370 -4.440 1.00 20.40 C ATOM 339 CD ARG A 22 6.134 4.322 -5.960 1.00 71.54 C ATOM 340 NE ARG A 22 5.640 5.575 -6.531 1.00 32.52 N ATOM 341 CZ ARG A 22 5.809 5.929 -7.803 1.00 52.22 C ATOM 342 NH1 ARG A 22 6.451 5.118 -8.640 1.00 44.53 N ATOM 343 NH2 ARG A 22 5.339 7.096 -8.234 1.00 23.53 N ATOM 0 H ARG A 22 8.451 7.218 -2.852 1.00 2.32 H new ATOM 0 HA ARG A 22 6.301 5.687 -1.988 1.00 45.44 H new ATOM 0 HB2 ARG A 22 6.801 6.419 -4.328 1.00 73.52 H new ATOM 0 HB3 ARG A 22 8.133 5.282 -4.391 1.00 73.52 H new ATOM 0 HG2 ARG A 22 6.526 3.403 -4.058 1.00 20.40 H new ATOM 0 HG3 ARG A 22 5.202 4.551 -4.038 1.00 20.40 H new ATOM 0 HD2 ARG A 22 7.126 4.109 -6.358 1.00 71.54 H new ATOM 0 HD3 ARG A 22 5.485 3.503 -6.269 1.00 71.54 H new ATOM 0 HE ARG A 22 5.136 6.216 -5.918 1.00 32.52 H new ATOM 0 HH11 ARG A 22 6.814 4.225 -8.307 1.00 44.53 H new ATOM 0 HH12 ARG A 22 6.580 5.390 -9.615 1.00 44.53 H new ATOM 0 HH21 ARG A 22 4.850 7.718 -7.590 1.00 23.53 H new ATOM 0 HH22 ARG A 22 5.468 7.369 -9.208 1.00 23.53 H new ATOM 357 N LYS A 23 9.162 4.079 -1.899 1.00 65.54 N ATOM 358 CA LYS A 23 9.816 2.874 -1.397 1.00 65.04 C ATOM 359 C LYS A 23 9.518 2.664 0.083 1.00 13.43 C ATOM 360 O LYS A 23 9.317 1.539 0.538 1.00 32.40 O ATOM 361 CB LYS A 23 11.327 2.960 -1.617 1.00 5.34 C ATOM 362 CG LYS A 23 11.736 2.891 -3.080 1.00 51.43 C ATOM 363 CD LYS A 23 13.231 3.121 -3.258 1.00 15.52 C ATOM 364 CE LYS A 23 14.068 2.098 -2.492 1.00 13.51 C ATOM 365 NZ LYS A 23 13.837 0.708 -2.967 1.00 71.04 N ATOM 0 H LYS A 23 9.803 4.793 -2.244 1.00 65.54 H new ATOM 0 HA LYS A 23 9.421 2.022 -1.951 1.00 65.04 H new ATOM 0 HB2 LYS A 23 11.695 3.893 -1.189 1.00 5.34 H new ATOM 0 HB3 LYS A 23 11.811 2.148 -1.075 1.00 5.34 H new ATOM 0 HG2 LYS A 23 11.467 1.917 -3.488 1.00 51.43 H new ATOM 0 HG3 LYS A 23 11.183 3.638 -3.648 1.00 51.43 H new ATOM 0 HD2 LYS A 23 13.481 3.072 -4.318 1.00 15.52 H new ATOM 0 HD3 LYS A 23 13.486 4.125 -2.917 1.00 15.52 H new ATOM 0 HE2 LYS A 23 15.124 2.344 -2.598 1.00 13.51 H new ATOM 0 HE3 LYS A 23 13.831 2.160 -1.430 1.00 13.51 H new ATOM 0 HZ1 LYS A 23 14.487 0.061 -2.477 1.00 71.04 H new ATOM 0 HZ2 LYS A 23 12.855 0.431 -2.765 1.00 71.04 H new ATOM 0 HZ3 LYS A 23 14.007 0.659 -3.992 1.00 71.04 H new ATOM 379 N LYS A 24 9.484 3.755 0.834 1.00 40.21 N ATOM 380 CA LYS A 24 9.209 3.683 2.262 1.00 71.40 C ATOM 381 C LYS A 24 7.723 3.460 2.513 1.00 13.30 C ATOM 382 O LYS A 24 7.345 2.746 3.440 1.00 23.14 O ATOM 383 CB LYS A 24 9.704 4.941 2.987 1.00 40.20 C ATOM 384 CG LYS A 24 11.207 4.950 3.250 1.00 21.44 C ATOM 385 CD LYS A 24 12.019 5.077 1.968 1.00 74.02 C ATOM 386 CE LYS A 24 11.970 6.489 1.410 1.00 2.41 C ATOM 387 NZ LYS A 24 12.665 7.452 2.301 1.00 42.15 N ATOM 0 H LYS A 24 9.643 4.698 0.480 1.00 40.21 H new ATOM 0 HA LYS A 24 9.755 2.831 2.667 1.00 71.40 H new ATOM 0 HB2 LYS A 24 9.443 5.817 2.393 1.00 40.20 H new ATOM 0 HB3 LYS A 24 9.178 5.032 3.937 1.00 40.20 H new ATOM 0 HG2 LYS A 24 11.452 5.778 3.916 1.00 21.44 H new ATOM 0 HG3 LYS A 24 11.489 4.032 3.766 1.00 21.44 H new ATOM 0 HD2 LYS A 24 13.055 4.799 2.164 1.00 74.02 H new ATOM 0 HD3 LYS A 24 11.636 4.378 1.224 1.00 74.02 H new ATOM 0 HE2 LYS A 24 12.432 6.507 0.423 1.00 2.41 H new ATOM 0 HE3 LYS A 24 10.932 6.795 1.282 1.00 2.41 H new ATOM 0 HZ1 LYS A 24 12.897 8.314 1.767 1.00 42.15 H new ATOM 0 HZ2 LYS A 24 12.045 7.696 3.099 1.00 42.15 H new ATOM 0 HZ3 LYS A 24 13.541 7.022 2.662 1.00 42.15 H new ATOM 401 N VAL A 25 6.883 4.065 1.680 1.00 71.42 N ATOM 402 CA VAL A 25 5.441 3.862 1.771 1.00 64.51 C ATOM 403 C VAL A 25 5.099 2.401 1.488 1.00 73.11 C ATOM 404 O VAL A 25 4.325 1.780 2.215 1.00 70.20 O ATOM 405 CB VAL A 25 4.672 4.771 0.787 1.00 21.21 C ATOM 406 CG1 VAL A 25 3.172 4.540 0.897 1.00 35.22 C ATOM 407 CG2 VAL A 25 5.007 6.233 1.040 1.00 60.31 C ATOM 0 H VAL A 25 7.175 4.699 0.936 1.00 71.42 H new ATOM 0 HA VAL A 25 5.136 4.124 2.784 1.00 64.51 H new ATOM 0 HB VAL A 25 4.982 4.515 -0.226 1.00 21.21 H new ATOM 0 HG11 VAL A 25 2.651 5.191 0.195 1.00 35.22 H new ATOM 0 HG12 VAL A 25 2.946 3.500 0.663 1.00 35.22 H new ATOM 0 HG13 VAL A 25 2.843 4.764 1.912 1.00 35.22 H new ATOM 0 HG21 VAL A 25 4.457 6.859 0.338 1.00 60.31 H new ATOM 0 HG22 VAL A 25 4.728 6.499 2.060 1.00 60.31 H new ATOM 0 HG23 VAL A 25 6.077 6.390 0.904 1.00 60.31 H new ATOM 417 N ARG A 26 5.716 1.861 0.440 1.00 61.20 N ATOM 418 CA ARG A 26 5.528 0.465 0.052 1.00 54.43 C ATOM 419 C ARG A 26 5.939 -0.457 1.199 1.00 10.14 C ATOM 420 O ARG A 26 5.235 -1.409 1.527 1.00 4.14 O ATOM 421 CB ARG A 26 6.364 0.167 -1.199 1.00 22.45 C ATOM 422 CG ARG A 26 5.726 -0.806 -2.187 1.00 55.14 C ATOM 423 CD ARG A 26 5.833 -2.257 -1.746 1.00 61.21 C ATOM 424 NE ARG A 26 5.554 -3.171 -2.859 1.00 45.13 N ATOM 425 CZ ARG A 26 5.667 -4.499 -2.801 1.00 33.41 C ATOM 426 NH1 ARG A 26 5.937 -5.113 -1.656 1.00 42.01 N ATOM 427 NH2 ARG A 26 5.463 -5.219 -3.897 1.00 50.21 N ATOM 0 H ARG A 26 6.358 2.376 -0.162 1.00 61.20 H new ATOM 0 HA ARG A 26 4.476 0.289 -0.172 1.00 54.43 H new ATOM 0 HB2 ARG A 26 6.564 1.106 -1.715 1.00 22.45 H new ATOM 0 HB3 ARG A 26 7.327 -0.236 -0.886 1.00 22.45 H new ATOM 0 HG2 ARG A 26 4.675 -0.548 -2.315 1.00 55.14 H new ATOM 0 HG3 ARG A 26 6.203 -0.692 -3.160 1.00 55.14 H new ATOM 0 HD2 ARG A 26 6.833 -2.449 -1.356 1.00 61.21 H new ATOM 0 HD3 ARG A 26 5.132 -2.445 -0.933 1.00 61.21 H new ATOM 0 HE ARG A 26 5.251 -2.761 -3.742 1.00 45.13 H new ATOM 0 HH11 ARG A 26 6.062 -4.569 -0.802 1.00 42.01 H new ATOM 0 HH12 ARG A 26 6.020 -6.129 -1.629 1.00 42.01 H new ATOM 0 HH21 ARG A 26 5.222 -4.756 -4.774 1.00 50.21 H new ATOM 0 HH22 ARG A 26 5.547 -6.235 -3.863 1.00 50.21 H new ATOM 441 N LYS A 27 7.070 -0.145 1.819 1.00 32.35 N ATOM 442 CA LYS A 27 7.570 -0.914 2.953 1.00 74.44 C ATOM 443 C LYS A 27 6.610 -0.827 4.139 1.00 30.13 C ATOM 444 O LYS A 27 6.405 -1.803 4.861 1.00 12.25 O ATOM 445 CB LYS A 27 8.953 -0.403 3.357 1.00 50.43 C ATOM 446 CG LYS A 27 9.546 -1.114 4.561 1.00 21.22 C ATOM 447 CD LYS A 27 10.875 -0.498 4.956 1.00 1.12 C ATOM 448 CE LYS A 27 11.443 -1.133 6.212 1.00 23.33 C ATOM 449 NZ LYS A 27 12.707 -0.477 6.634 1.00 72.34 N ATOM 0 H LYS A 27 7.663 0.641 1.553 1.00 32.35 H new ATOM 0 HA LYS A 27 7.645 -1.959 2.654 1.00 74.44 H new ATOM 0 HB2 LYS A 27 9.632 -0.514 2.511 1.00 50.43 H new ATOM 0 HB3 LYS A 27 8.886 0.663 3.574 1.00 50.43 H new ATOM 0 HG2 LYS A 27 8.852 -1.058 5.399 1.00 21.22 H new ATOM 0 HG3 LYS A 27 9.685 -2.171 4.332 1.00 21.22 H new ATOM 0 HD2 LYS A 27 11.586 -0.613 4.138 1.00 1.12 H new ATOM 0 HD3 LYS A 27 10.745 0.572 5.117 1.00 1.12 H new ATOM 0 HE2 LYS A 27 10.711 -1.066 7.017 1.00 23.33 H new ATOM 0 HE3 LYS A 27 11.624 -2.193 6.034 1.00 23.33 H new ATOM 0 HZ1 LYS A 27 13.066 -0.937 7.495 1.00 72.34 H new ATOM 0 HZ2 LYS A 27 13.413 -0.563 5.875 1.00 72.34 H new ATOM 0 HZ3 LYS A 27 12.528 0.529 6.828 1.00 72.34 H new ATOM 463 N ASN A 28 6.021 0.346 4.336 1.00 44.21 N ATOM 464 CA ASN A 28 5.051 0.543 5.409 1.00 32.05 C ATOM 465 C ASN A 28 3.816 -0.318 5.187 1.00 50.54 C ATOM 466 O ASN A 28 3.315 -0.950 6.118 1.00 23.33 O ATOM 467 CB ASN A 28 4.655 2.018 5.530 1.00 35.31 C ATOM 468 CG ASN A 28 5.537 2.783 6.498 1.00 63.13 C ATOM 469 OD1 ASN A 28 5.242 2.861 7.690 1.00 13.54 O ATOM 470 ND2 ASN A 28 6.624 3.352 6.002 1.00 53.11 N ATOM 0 H ASN A 28 6.197 1.175 3.768 1.00 44.21 H new ATOM 0 HA ASN A 28 5.523 0.238 6.343 1.00 32.05 H new ATOM 0 HB2 ASN A 28 4.709 2.486 4.547 1.00 35.31 H new ATOM 0 HB3 ASN A 28 3.618 2.086 5.858 1.00 35.31 H new ATOM 0 HD21 ASN A 28 7.249 3.877 6.614 1.00 53.11 H new ATOM 0 HD22 ASN A 28 6.836 3.266 5.008 1.00 53.11 H new ATOM 477 N THR A 29 3.332 -0.359 3.951 1.00 65.33 N ATOM 478 CA THR A 29 2.194 -1.201 3.614 1.00 25.41 C ATOM 479 C THR A 29 2.566 -2.676 3.670 1.00 70.42 C ATOM 480 O THR A 29 1.735 -3.516 4.008 1.00 20.22 O ATOM 481 CB THR A 29 1.634 -0.877 2.226 1.00 24.20 C ATOM 482 OG1 THR A 29 2.702 -0.652 1.301 1.00 61.14 O ATOM 483 CG2 THR A 29 0.731 0.341 2.271 1.00 54.45 C ATOM 0 H THR A 29 3.709 0.179 3.170 1.00 65.33 H new ATOM 0 HA THR A 29 1.424 -0.993 4.357 1.00 25.41 H new ATOM 0 HB THR A 29 1.044 -1.732 1.895 1.00 24.20 H new ATOM 0 HG1 THR A 29 3.450 -1.248 1.514 1.00 61.14 H new ATOM 0 HG21 THR A 29 0.348 0.547 1.272 1.00 54.45 H new ATOM 0 HG22 THR A 29 -0.103 0.151 2.947 1.00 54.45 H new ATOM 0 HG23 THR A 29 1.298 1.201 2.627 1.00 54.45 H new ATOM 491 N ASP A 30 3.817 -2.976 3.335 1.00 73.25 N ATOM 492 CA ASP A 30 4.339 -4.337 3.425 1.00 15.34 C ATOM 493 C ASP A 30 4.111 -4.896 4.819 1.00 3.30 C ATOM 494 O ASP A 30 3.672 -6.035 4.991 1.00 74.04 O ATOM 495 CB ASP A 30 5.838 -4.357 3.115 1.00 53.43 C ATOM 496 CG ASP A 30 6.158 -4.886 1.734 1.00 32.54 C ATOM 497 OD1 ASP A 30 6.115 -4.106 0.760 1.00 60.55 O ATOM 498 OD2 ASP A 30 6.486 -6.084 1.621 1.00 22.22 O ATOM 0 H ASP A 30 4.492 -2.291 2.997 1.00 73.25 H new ATOM 0 HA ASP A 30 3.812 -4.952 2.695 1.00 15.34 H new ATOM 0 HB2 ASP A 30 6.235 -3.346 3.210 1.00 53.43 H new ATOM 0 HB3 ASP A 30 6.347 -4.971 3.858 1.00 53.43 H new ATOM 503 N ASN A 31 4.402 -4.067 5.812 1.00 5.22 N ATOM 504 CA ASN A 31 4.227 -4.440 7.206 1.00 3.13 C ATOM 505 C ASN A 31 2.749 -4.531 7.563 1.00 64.42 C ATOM 506 O ASN A 31 2.334 -5.426 8.301 1.00 52.22 O ATOM 507 CB ASN A 31 4.915 -3.421 8.125 1.00 50.14 C ATOM 508 CG ASN A 31 6.419 -3.385 7.937 1.00 11.40 C ATOM 509 OD1 ASN A 31 7.042 -4.394 7.616 1.00 20.41 O ATOM 510 ND2 ASN A 31 7.016 -2.219 8.131 1.00 50.34 N ATOM 0 H ASN A 31 4.764 -3.123 5.674 1.00 5.22 H new ATOM 0 HA ASN A 31 4.684 -5.419 7.349 1.00 3.13 H new ATOM 0 HB2 ASN A 31 4.505 -2.430 7.932 1.00 50.14 H new ATOM 0 HB3 ASN A 31 4.688 -3.663 9.163 1.00 50.14 H new ATOM 0 HD21 ASN A 31 8.026 -2.138 8.014 1.00 50.34 H new ATOM 0 HD22 ASN A 31 6.466 -1.402 8.397 1.00 50.34 H new ATOM 517 N TYR A 32 1.952 -3.609 7.025 1.00 32.41 N ATOM 518 CA TYR A 32 0.543 -3.521 7.388 1.00 22.31 C ATOM 519 C TYR A 32 -0.269 -4.655 6.769 1.00 51.02 C ATOM 520 O TYR A 32 -1.091 -5.278 7.442 1.00 20.21 O ATOM 521 CB TYR A 32 -0.048 -2.172 6.971 1.00 50.00 C ATOM 522 CG TYR A 32 -1.496 -2.014 7.379 1.00 51.54 C ATOM 523 CD1 TYR A 32 -1.839 -1.816 8.709 1.00 22.02 C ATOM 524 CD2 TYR A 32 -2.517 -2.078 6.440 1.00 34.32 C ATOM 525 CE1 TYR A 32 -3.158 -1.687 9.094 1.00 64.12 C ATOM 526 CE2 TYR A 32 -3.838 -1.946 6.818 1.00 23.22 C ATOM 527 CZ TYR A 32 -4.153 -1.751 8.145 1.00 50.45 C ATOM 528 OH TYR A 32 -5.469 -1.625 8.527 1.00 3.44 O ATOM 0 H TYR A 32 2.258 -2.917 6.341 1.00 32.41 H new ATOM 0 HA TYR A 32 0.486 -3.612 8.473 1.00 22.31 H new ATOM 0 HB2 TYR A 32 0.540 -1.370 7.417 1.00 50.00 H new ATOM 0 HB3 TYR A 32 0.034 -2.064 5.889 1.00 50.00 H new ATOM 0 HD1 TYR A 32 -1.060 -1.762 9.456 1.00 22.02 H new ATOM 0 HD2 TYR A 32 -2.274 -2.233 5.399 1.00 34.32 H new ATOM 0 HE1 TYR A 32 -3.408 -1.537 10.134 1.00 64.12 H new ATOM 0 HE2 TYR A 32 -4.622 -1.995 6.076 1.00 23.22 H new ATOM 0 HH TYR A 32 -5.683 -0.677 8.656 1.00 3.44 H new ATOM 538 N ALA A 33 -0.032 -4.916 5.490 1.00 44.23 N ATOM 539 CA ALA A 33 -0.785 -5.928 4.758 1.00 2.02 C ATOM 540 C ALA A 33 -0.603 -7.303 5.386 1.00 61.45 C ATOM 541 O ALA A 33 -1.556 -8.069 5.522 1.00 3.04 O ATOM 542 CB ALA A 33 -0.362 -5.947 3.295 1.00 70.54 C ATOM 0 H ALA A 33 0.679 -4.439 4.935 1.00 44.23 H new ATOM 0 HA ALA A 33 -1.843 -5.671 4.811 1.00 2.02 H new ATOM 0 HB1 ALA A 33 -0.932 -6.707 2.761 1.00 70.54 H new ATOM 0 HB2 ALA A 33 -0.552 -4.971 2.849 1.00 70.54 H new ATOM 0 HB3 ALA A 33 0.701 -6.177 3.227 1.00 70.54 H new ATOM 548 N ARG A 34 0.618 -7.604 5.794 1.00 31.54 N ATOM 549 CA ARG A 34 0.906 -8.890 6.408 1.00 1.42 C ATOM 550 C ARG A 34 0.355 -8.937 7.834 1.00 40.12 C ATOM 551 O ARG A 34 0.052 -10.008 8.361 1.00 75.42 O ATOM 552 CB ARG A 34 2.411 -9.155 6.406 1.00 71.51 C ATOM 553 CG ARG A 34 2.762 -10.607 6.675 1.00 42.42 C ATOM 554 CD ARG A 34 4.260 -10.842 6.645 1.00 64.30 C ATOM 555 NE ARG A 34 4.585 -12.263 6.743 1.00 25.15 N ATOM 556 CZ ARG A 34 5.806 -12.737 6.982 1.00 73.44 C ATOM 557 NH1 ARG A 34 6.828 -11.905 7.150 1.00 33.34 N ATOM 558 NH2 ARG A 34 6.007 -14.045 7.042 1.00 44.02 N ATOM 0 H ARG A 34 1.421 -6.981 5.712 1.00 31.54 H new ATOM 0 HA ARG A 34 0.417 -9.670 5.825 1.00 1.42 H new ATOM 0 HB2 ARG A 34 2.824 -8.861 5.441 1.00 71.51 H new ATOM 0 HB3 ARG A 34 2.885 -8.527 7.161 1.00 71.51 H new ATOM 0 HG2 ARG A 34 2.368 -10.902 7.648 1.00 42.42 H new ATOM 0 HG3 ARG A 34 2.280 -11.241 5.931 1.00 42.42 H new ATOM 0 HD2 ARG A 34 4.674 -10.437 5.722 1.00 64.30 H new ATOM 0 HD3 ARG A 34 4.730 -10.303 7.468 1.00 64.30 H new ATOM 0 HE ARG A 34 3.828 -12.935 6.620 1.00 25.15 H new ATOM 0 HH11 ARG A 34 6.679 -10.897 7.096 1.00 33.34 H new ATOM 0 HH12 ARG A 34 7.761 -12.274 7.333 1.00 33.34 H new ATOM 0 HH21 ARG A 34 5.227 -14.688 6.905 1.00 44.02 H new ATOM 0 HH22 ARG A 34 6.942 -14.409 7.225 1.00 44.02 H new ATOM 572 N GLU A 35 0.205 -7.764 8.438 1.00 43.54 N ATOM 573 CA GLU A 35 -0.290 -7.653 9.805 1.00 31.33 C ATOM 574 C GLU A 35 -1.800 -7.885 9.857 1.00 20.12 C ATOM 575 O GLU A 35 -2.318 -8.452 10.820 1.00 72.44 O ATOM 576 CB GLU A 35 0.070 -6.278 10.379 1.00 73.34 C ATOM 577 CG GLU A 35 -0.370 -6.072 11.815 1.00 72.51 C ATOM 578 CD GLU A 35 0.187 -4.799 12.413 1.00 42.22 C ATOM 579 OE1 GLU A 35 -0.439 -3.733 12.257 1.00 31.44 O ATOM 580 OE2 GLU A 35 1.264 -4.858 13.044 1.00 60.42 O ATOM 0 H GLU A 35 0.421 -6.869 7.998 1.00 43.54 H new ATOM 0 HA GLU A 35 0.185 -8.422 10.413 1.00 31.33 H new ATOM 0 HB2 GLU A 35 1.150 -6.142 10.318 1.00 73.34 H new ATOM 0 HB3 GLU A 35 -0.384 -5.506 9.757 1.00 73.34 H new ATOM 0 HG2 GLU A 35 -1.459 -6.044 11.858 1.00 72.51 H new ATOM 0 HG3 GLU A 35 -0.049 -6.923 12.416 1.00 72.51 H new ATOM 587 N ILE A 36 -2.503 -7.451 8.817 1.00 52.22 N ATOM 588 CA ILE A 36 -3.948 -7.660 8.739 1.00 12.44 C ATOM 589 C ILE A 36 -4.270 -8.990 8.070 1.00 52.32 C ATOM 590 O ILE A 36 -5.434 -9.379 7.964 1.00 62.21 O ATOM 591 CB ILE A 36 -4.663 -6.523 7.980 1.00 32.45 C ATOM 592 CG1 ILE A 36 -4.116 -6.393 6.555 1.00 22.25 C ATOM 593 CG2 ILE A 36 -4.511 -5.213 8.738 1.00 42.10 C ATOM 594 CD1 ILE A 36 -4.839 -5.360 5.716 1.00 12.31 C ATOM 0 H ILE A 36 -2.102 -6.956 8.021 1.00 52.22 H new ATOM 0 HA ILE A 36 -4.315 -7.668 9.765 1.00 12.44 H new ATOM 0 HB ILE A 36 -5.724 -6.764 7.911 1.00 32.45 H new ATOM 0 HG12 ILE A 36 -3.059 -6.133 6.604 1.00 22.25 H new ATOM 0 HG13 ILE A 36 -4.183 -7.362 6.060 1.00 22.25 H new ATOM 0 HG21 ILE A 36 -5.019 -4.417 8.194 1.00 42.10 H new ATOM 0 HG22 ILE A 36 -4.952 -5.313 9.730 1.00 42.10 H new ATOM 0 HG23 ILE A 36 -3.453 -4.969 8.834 1.00 42.10 H new ATOM 0 HD11 ILE A 36 -4.396 -5.325 4.721 1.00 12.31 H new ATOM 0 HD12 ILE A 36 -5.892 -5.629 5.635 1.00 12.31 H new ATOM 0 HD13 ILE A 36 -4.750 -4.381 6.187 1.00 12.31 H new ATOM 606 N GLY A 37 -3.231 -9.679 7.619 1.00 33.35 N ATOM 607 CA GLY A 37 -3.408 -10.983 7.012 1.00 13.52 C ATOM 608 C GLY A 37 -3.945 -10.910 5.596 1.00 43.14 C ATOM 609 O GLY A 37 -4.770 -11.733 5.195 1.00 2.23 O ATOM 0 H GLY A 37 -2.264 -9.356 7.663 1.00 33.35 H new ATOM 0 HA2 GLY A 37 -2.452 -11.507 7.006 1.00 13.52 H new ATOM 0 HA3 GLY A 37 -4.091 -11.573 7.624 1.00 13.52 H new ATOM 613 N GLU A 38 -3.478 -9.929 4.839 1.00 2.34 N ATOM 614 CA GLU A 38 -3.916 -9.744 3.468 1.00 34.25 C ATOM 615 C GLU A 38 -2.708 -9.664 2.537 1.00 64.42 C ATOM 616 O GLU A 38 -1.919 -8.723 2.610 1.00 22.54 O ATOM 617 CB GLU A 38 -4.751 -8.466 3.362 1.00 52.51 C ATOM 618 CG GLU A 38 -5.310 -8.211 1.974 1.00 74.04 C ATOM 619 CD GLU A 38 -6.280 -9.282 1.534 1.00 74.44 C ATOM 620 OE1 GLU A 38 -7.422 -9.294 2.037 1.00 24.11 O ATOM 621 OE2 GLU A 38 -5.905 -10.131 0.699 1.00 1.32 O ATOM 0 H GLU A 38 -2.791 -9.245 5.156 1.00 2.34 H new ATOM 0 HA GLU A 38 -4.529 -10.595 3.170 1.00 34.25 H new ATOM 0 HB2 GLU A 38 -5.577 -8.523 4.071 1.00 52.51 H new ATOM 0 HB3 GLU A 38 -4.136 -7.616 3.657 1.00 52.51 H new ATOM 0 HG2 GLU A 38 -5.812 -7.243 1.960 1.00 74.04 H new ATOM 0 HG3 GLU A 38 -4.488 -8.154 1.260 1.00 74.04 H new ATOM 628 N PRO A 39 -2.528 -10.668 1.670 1.00 74.42 N ATOM 629 CA PRO A 39 -1.425 -10.699 0.713 1.00 62.02 C ATOM 630 C PRO A 39 -1.677 -9.799 -0.493 1.00 54.34 C ATOM 631 O PRO A 39 -0.760 -9.503 -1.263 1.00 32.41 O ATOM 632 CB PRO A 39 -1.360 -12.168 0.266 1.00 21.44 C ATOM 633 CG PRO A 39 -2.391 -12.898 1.070 1.00 0.13 C ATOM 634 CD PRO A 39 -3.363 -11.866 1.561 1.00 73.34 C ATOM 0 HA PRO A 39 -0.500 -10.336 1.162 1.00 62.02 H new ATOM 0 HB2 PRO A 39 -1.563 -12.259 -0.801 1.00 21.44 H new ATOM 0 HB3 PRO A 39 -0.367 -12.583 0.438 1.00 21.44 H new ATOM 0 HG2 PRO A 39 -2.897 -13.648 0.462 1.00 0.13 H new ATOM 0 HG3 PRO A 39 -1.929 -13.424 1.906 1.00 0.13 H new ATOM 0 HD2 PRO A 39 -4.189 -11.723 0.864 1.00 73.34 H new ATOM 0 HD3 PRO A 39 -3.800 -12.144 2.520 1.00 73.34 H new ATOM 642 N VAL A 40 -2.920 -9.371 -0.657 1.00 24.04 N ATOM 643 CA VAL A 40 -3.300 -8.554 -1.797 1.00 42.13 C ATOM 644 C VAL A 40 -3.615 -7.126 -1.367 1.00 74.31 C ATOM 645 O VAL A 40 -4.606 -6.874 -0.687 1.00 32.04 O ATOM 646 CB VAL A 40 -4.520 -9.149 -2.531 1.00 5.25 C ATOM 647 CG1 VAL A 40 -4.901 -8.292 -3.728 1.00 23.25 C ATOM 648 CG2 VAL A 40 -4.237 -10.578 -2.965 1.00 52.34 C ATOM 0 H VAL A 40 -3.683 -9.577 -0.013 1.00 24.04 H new ATOM 0 HA VAL A 40 -2.450 -8.541 -2.480 1.00 42.13 H new ATOM 0 HB VAL A 40 -5.362 -9.159 -1.839 1.00 5.25 H new ATOM 0 HG11 VAL A 40 -5.763 -8.731 -4.230 1.00 23.25 H new ATOM 0 HG12 VAL A 40 -5.151 -7.286 -3.391 1.00 23.25 H new ATOM 0 HG13 VAL A 40 -4.062 -8.244 -4.423 1.00 23.25 H new ATOM 0 HG21 VAL A 40 -5.109 -10.981 -3.481 1.00 52.34 H new ATOM 0 HG22 VAL A 40 -3.379 -10.591 -3.637 1.00 52.34 H new ATOM 0 HG23 VAL A 40 -4.020 -11.188 -2.088 1.00 52.34 H new ATOM 658 N VAL A 41 -2.769 -6.192 -1.773 1.00 2.11 N ATOM 659 CA VAL A 41 -2.966 -4.793 -1.436 1.00 32.13 C ATOM 660 C VAL A 41 -3.949 -4.152 -2.410 1.00 41.11 C ATOM 661 O VAL A 41 -3.603 -3.850 -3.555 1.00 14.40 O ATOM 662 CB VAL A 41 -1.638 -4.003 -1.441 1.00 2.25 C ATOM 663 CG1 VAL A 41 -1.877 -2.550 -1.054 1.00 23.05 C ATOM 664 CG2 VAL A 41 -0.631 -4.647 -0.501 1.00 41.53 C ATOM 0 H VAL A 41 -1.939 -6.379 -2.336 1.00 2.11 H new ATOM 0 HA VAL A 41 -3.372 -4.756 -0.425 1.00 32.13 H new ATOM 0 HB VAL A 41 -1.229 -4.026 -2.451 1.00 2.25 H new ATOM 0 HG11 VAL A 41 -0.930 -2.010 -1.063 1.00 23.05 H new ATOM 0 HG12 VAL A 41 -2.563 -2.092 -1.767 1.00 23.05 H new ATOM 0 HG13 VAL A 41 -2.310 -2.506 -0.055 1.00 23.05 H new ATOM 0 HG21 VAL A 41 0.298 -4.077 -0.517 1.00 41.53 H new ATOM 0 HG22 VAL A 41 -1.033 -4.656 0.512 1.00 41.53 H new ATOM 0 HG23 VAL A 41 -0.435 -5.670 -0.823 1.00 41.53 H new ATOM 674 N THR A 42 -5.183 -3.986 -1.962 1.00 74.03 N ATOM 675 CA THR A 42 -6.214 -3.359 -2.770 1.00 60.43 C ATOM 676 C THR A 42 -6.266 -1.864 -2.494 1.00 52.32 C ATOM 677 O THR A 42 -5.534 -1.359 -1.639 1.00 64.53 O ATOM 678 CB THR A 42 -7.597 -3.970 -2.474 1.00 73.51 C ATOM 679 OG1 THR A 42 -7.935 -3.765 -1.094 1.00 64.40 O ATOM 680 CG2 THR A 42 -7.614 -5.456 -2.795 1.00 15.23 C ATOM 0 H THR A 42 -5.495 -4.279 -1.036 1.00 74.03 H new ATOM 0 HA THR A 42 -5.964 -3.533 -3.817 1.00 60.43 H new ATOM 0 HB THR A 42 -8.334 -3.474 -3.106 1.00 73.51 H new ATOM 0 HG1 THR A 42 -8.385 -4.563 -0.745 1.00 64.40 H new ATOM 0 HG21 THR A 42 -8.601 -5.864 -2.578 1.00 15.23 H new ATOM 0 HG22 THR A 42 -7.385 -5.603 -3.851 1.00 15.23 H new ATOM 0 HG23 THR A 42 -6.868 -5.968 -2.187 1.00 15.23 H new ATOM 688 N ALA A 43 -7.131 -1.154 -3.213 1.00 10.13 N ATOM 689 CA ALA A 43 -7.378 0.250 -2.923 1.00 30.14 C ATOM 690 C ALA A 43 -7.888 0.410 -1.497 1.00 23.21 C ATOM 691 O ALA A 43 -7.577 1.385 -0.816 1.00 2.11 O ATOM 692 CB ALA A 43 -8.381 0.828 -3.907 1.00 52.05 C ATOM 0 H ALA A 43 -7.668 -1.527 -3.995 1.00 10.13 H new ATOM 0 HA ALA A 43 -6.440 0.795 -3.025 1.00 30.14 H new ATOM 0 HB1 ALA A 43 -8.554 1.879 -3.675 1.00 52.05 H new ATOM 0 HB2 ALA A 43 -7.989 0.740 -4.920 1.00 52.05 H new ATOM 0 HB3 ALA A 43 -9.321 0.281 -3.832 1.00 52.05 H new ATOM 698 N ASP A 44 -8.655 -0.576 -1.046 1.00 42.35 N ATOM 699 CA ASP A 44 -9.219 -0.560 0.297 1.00 51.21 C ATOM 700 C ASP A 44 -8.127 -0.783 1.338 1.00 63.41 C ATOM 701 O ASP A 44 -8.091 -0.105 2.363 1.00 31.41 O ATOM 702 CB ASP A 44 -10.306 -1.629 0.428 1.00 61.21 C ATOM 703 CG ASP A 44 -10.956 -1.635 1.796 1.00 5.42 C ATOM 704 OD1 ASP A 44 -11.769 -0.726 2.078 1.00 44.03 O ATOM 705 OD2 ASP A 44 -10.663 -2.549 2.591 1.00 23.42 O ATOM 0 H ASP A 44 -8.901 -1.400 -1.594 1.00 42.35 H new ATOM 0 HA ASP A 44 -9.668 0.418 0.473 1.00 51.21 H new ATOM 0 HB2 ASP A 44 -11.069 -1.461 -0.332 1.00 61.21 H new ATOM 0 HB3 ASP A 44 -9.872 -2.609 0.232 1.00 61.21 H new ATOM 710 N VAL A 45 -7.227 -1.722 1.059 1.00 70.01 N ATOM 711 CA VAL A 45 -6.095 -1.982 1.946 1.00 42.13 C ATOM 712 C VAL A 45 -5.197 -0.748 2.045 1.00 40.44 C ATOM 713 O VAL A 45 -4.671 -0.433 3.113 1.00 24.43 O ATOM 714 CB VAL A 45 -5.262 -3.192 1.464 1.00 62.22 C ATOM 715 CG1 VAL A 45 -4.040 -3.407 2.348 1.00 55.34 C ATOM 716 CG2 VAL A 45 -6.114 -4.450 1.434 1.00 62.43 C ATOM 0 H VAL A 45 -7.258 -2.314 0.229 1.00 70.01 H new ATOM 0 HA VAL A 45 -6.500 -2.215 2.931 1.00 42.13 H new ATOM 0 HB VAL A 45 -4.917 -2.976 0.453 1.00 62.22 H new ATOM 0 HG11 VAL A 45 -3.474 -4.265 1.984 1.00 55.34 H new ATOM 0 HG12 VAL A 45 -3.410 -2.518 2.320 1.00 55.34 H new ATOM 0 HG13 VAL A 45 -4.361 -3.592 3.373 1.00 55.34 H new ATOM 0 HG21 VAL A 45 -5.510 -5.290 1.092 1.00 62.43 H new ATOM 0 HG22 VAL A 45 -6.491 -4.658 2.435 1.00 62.43 H new ATOM 0 HG23 VAL A 45 -6.953 -4.305 0.753 1.00 62.43 H new ATOM 726 N PHE A 46 -5.042 -0.044 0.925 1.00 35.55 N ATOM 727 CA PHE A 46 -4.254 1.184 0.889 1.00 64.33 C ATOM 728 C PHE A 46 -4.896 2.247 1.781 1.00 45.02 C ATOM 729 O PHE A 46 -4.205 3.010 2.461 1.00 14.05 O ATOM 730 CB PHE A 46 -4.131 1.691 -0.552 1.00 60.32 C ATOM 731 CG PHE A 46 -3.093 2.760 -0.738 1.00 22.11 C ATOM 732 CD1 PHE A 46 -1.763 2.423 -0.914 1.00 74.23 C ATOM 733 CD2 PHE A 46 -3.450 4.100 -0.747 1.00 53.32 C ATOM 734 CE1 PHE A 46 -0.804 3.401 -1.095 1.00 63.42 C ATOM 735 CE2 PHE A 46 -2.495 5.082 -0.925 1.00 14.41 C ATOM 736 CZ PHE A 46 -1.170 4.731 -1.101 1.00 72.11 C ATOM 0 H PHE A 46 -5.453 -0.305 0.029 1.00 35.55 H new ATOM 0 HA PHE A 46 -3.253 0.974 1.267 1.00 64.33 H new ATOM 0 HB2 PHE A 46 -3.892 0.850 -1.203 1.00 60.32 H new ATOM 0 HB3 PHE A 46 -5.098 2.078 -0.874 1.00 60.32 H new ATOM 0 HD1 PHE A 46 -1.471 1.383 -0.910 1.00 74.23 H new ATOM 0 HD2 PHE A 46 -4.485 4.379 -0.614 1.00 53.32 H new ATOM 0 HE1 PHE A 46 0.231 3.125 -1.232 1.00 63.42 H new ATOM 0 HE2 PHE A 46 -2.783 6.123 -0.927 1.00 14.41 H new ATOM 0 HZ PHE A 46 -0.422 5.497 -1.243 1.00 72.11 H new ATOM 746 N ARG A 47 -6.226 2.285 1.780 1.00 54.11 N ATOM 747 CA ARG A 47 -6.971 3.192 2.649 1.00 52.23 C ATOM 748 C ARG A 47 -6.731 2.836 4.111 1.00 65.41 C ATOM 749 O ARG A 47 -6.484 3.715 4.944 1.00 13.42 O ATOM 750 CB ARG A 47 -8.469 3.124 2.341 1.00 74.35 C ATOM 751 CG ARG A 47 -8.826 3.559 0.932 1.00 71.03 C ATOM 752 CD ARG A 47 -10.304 3.347 0.650 1.00 61.42 C ATOM 753 NE ARG A 47 -10.660 3.709 -0.719 1.00 34.01 N ATOM 754 CZ ARG A 47 -11.814 3.388 -1.300 1.00 64.24 C ATOM 755 NH1 ARG A 47 -12.733 2.694 -0.639 1.00 64.12 N ATOM 756 NH2 ARG A 47 -12.057 3.773 -2.542 1.00 43.51 N ATOM 0 H ARG A 47 -6.811 1.697 1.186 1.00 54.11 H new ATOM 0 HA ARG A 47 -6.620 4.207 2.465 1.00 52.23 H new ATOM 0 HB2 ARG A 47 -8.816 2.102 2.494 1.00 74.35 H new ATOM 0 HB3 ARG A 47 -9.005 3.753 3.052 1.00 74.35 H new ATOM 0 HG2 ARG A 47 -8.575 4.611 0.799 1.00 71.03 H new ATOM 0 HG3 ARG A 47 -8.231 2.996 0.213 1.00 71.03 H new ATOM 0 HD2 ARG A 47 -10.560 2.302 0.826 1.00 61.42 H new ATOM 0 HD3 ARG A 47 -10.894 3.942 1.347 1.00 61.42 H new ATOM 0 HE ARG A 47 -9.982 4.241 -1.264 1.00 34.01 H new ATOM 0 HH11 ARG A 47 -12.558 2.402 0.323 1.00 64.12 H new ATOM 0 HH12 ARG A 47 -13.614 2.453 -1.093 1.00 64.12 H new ATOM 0 HH21 ARG A 47 -11.361 4.315 -3.053 1.00 43.51 H new ATOM 0 HH22 ARG A 47 -12.941 3.528 -2.988 1.00 43.51 H new ATOM 770 N LYS A 48 -6.802 1.542 4.407 1.00 65.41 N ATOM 771 CA LYS A 48 -6.551 1.037 5.752 1.00 62.34 C ATOM 772 C LYS A 48 -5.148 1.408 6.219 1.00 0.35 C ATOM 773 O LYS A 48 -4.945 1.796 7.372 1.00 44.41 O ATOM 774 CB LYS A 48 -6.707 -0.485 5.793 1.00 63.12 C ATOM 775 CG LYS A 48 -8.118 -0.987 5.549 1.00 72.53 C ATOM 776 CD LYS A 48 -8.165 -2.508 5.602 1.00 63.42 C ATOM 777 CE LYS A 48 -9.567 -3.046 5.379 1.00 33.13 C ATOM 778 NZ LYS A 48 -10.514 -2.611 6.438 1.00 20.14 N ATOM 0 H LYS A 48 -7.034 0.818 3.726 1.00 65.41 H new ATOM 0 HA LYS A 48 -7.282 1.495 6.418 1.00 62.34 H new ATOM 0 HB2 LYS A 48 -6.046 -0.924 5.046 1.00 63.12 H new ATOM 0 HB3 LYS A 48 -6.372 -0.844 6.766 1.00 63.12 H new ATOM 0 HG2 LYS A 48 -8.792 -0.571 6.298 1.00 72.53 H new ATOM 0 HG3 LYS A 48 -8.469 -0.641 4.577 1.00 72.53 H new ATOM 0 HD2 LYS A 48 -7.496 -2.917 4.845 1.00 63.42 H new ATOM 0 HD3 LYS A 48 -7.797 -2.848 6.570 1.00 63.42 H new ATOM 0 HE2 LYS A 48 -9.932 -2.711 4.408 1.00 33.13 H new ATOM 0 HE3 LYS A 48 -9.535 -4.135 5.349 1.00 33.13 H new ATOM 0 HZ1 LYS A 48 -11.402 -3.146 6.351 1.00 20.14 H new ATOM 0 HZ2 LYS A 48 -10.094 -2.787 7.373 1.00 20.14 H new ATOM 0 HZ3 LYS A 48 -10.710 -1.595 6.332 1.00 20.14 H new ATOM 792 N ALA A 49 -4.187 1.279 5.313 1.00 34.35 N ATOM 793 CA ALA A 49 -2.796 1.582 5.614 1.00 73.11 C ATOM 794 C ALA A 49 -2.634 3.022 6.082 1.00 55.34 C ATOM 795 O ALA A 49 -2.068 3.274 7.145 1.00 2.32 O ATOM 796 CB ALA A 49 -1.925 1.319 4.400 1.00 53.20 C ATOM 0 H ALA A 49 -4.349 0.964 4.357 1.00 34.35 H new ATOM 0 HA ALA A 49 -2.477 0.928 6.425 1.00 73.11 H new ATOM 0 HB1 ALA A 49 -0.887 1.550 4.640 1.00 53.20 H new ATOM 0 HB2 ALA A 49 -2.007 0.270 4.114 1.00 53.20 H new ATOM 0 HB3 ALA A 49 -2.255 1.947 3.573 1.00 53.20 H new