USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 491 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 THR OG1 : rot 35:sc= 1.67 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot -147:sc= 1.18 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0895 K(o=-0.089,f=-1.2!) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.121 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 29:sc= 0.382 USER MOD Single : A 37 LYS NZ :NH3+ -163:sc= 0.594 (180deg=0.495) USER MOD Single : A 42 MET CE :methyl 161:sc= -2.41 (180deg=-4.53!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : B 5 THR OG1 : rot -28:sc= 0.979 USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 12 TYR OH : rot -132:sc= 1.16 USER MOD Single : B 16 SER OG : rot 180:sc= 0.0588 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 18 GLN : amide:sc= -0.198 X(o=-0.2,f=0) USER MOD Single : B 19 THR OG1 : rot -130:sc= -1.56 USER MOD Single : B 21 SER OG : rot 167:sc= -2.34! USER MOD Single : B 37 LYS NZ :NH3+ 154:sc= 1.29 (180deg=0.34) USER MOD Single : B 42 MET CE :methyl 158:sc= -2.07 (180deg=-4.57!) USER MOD ----------------------------------------------------------------- ATOM 72 N THR A 5 -7.104 -0.131 -11.017 1.00 3.14 N ATOM 73 CA THR A 5 -6.957 0.063 -9.599 1.00 3.01 C ATOM 74 C THR A 5 -8.348 -0.071 -9.021 1.00 2.85 C ATOM 75 O THR A 5 -9.325 0.067 -9.756 1.00 2.89 O ATOM 76 CB THR A 5 -6.373 1.450 -9.275 1.00 3.29 C ATOM 77 OG1 THR A 5 -5.916 2.090 -10.475 1.00 3.55 O ATOM 78 CG2 THR A 5 -5.216 1.323 -8.306 1.00 3.52 C ATOM 0 HA THR A 5 -6.266 -0.666 -9.176 1.00 3.01 H new ATOM 0 HB THR A 5 -7.159 2.052 -8.820 1.00 3.29 H new ATOM 0 HG1 THR A 5 -6.502 1.844 -11.221 1.00 3.55 H new ATOM 0 HG21 THR A 5 -4.814 2.312 -8.087 1.00 3.52 H new ATOM 0 HG22 THR A 5 -5.564 0.860 -7.382 1.00 3.52 H new ATOM 0 HG23 THR A 5 -4.436 0.705 -8.750 1.00 3.52 H new ATOM 86 N LEU A 6 -8.476 -0.354 -7.741 1.00 2.72 N ATOM 87 CA LEU A 6 -9.809 -0.506 -7.171 1.00 2.62 C ATOM 88 C LEU A 6 -10.653 0.756 -7.359 1.00 2.85 C ATOM 89 O LEU A 6 -11.881 0.701 -7.362 1.00 2.79 O ATOM 90 CB LEU A 6 -9.724 -0.903 -5.715 1.00 2.55 C ATOM 91 CG LEU A 6 -10.203 -2.311 -5.432 1.00 2.31 C ATOM 92 CD1 LEU A 6 -10.170 -2.598 -3.943 1.00 2.37 C ATOM 93 CD2 LEU A 6 -11.601 -2.515 -6.001 1.00 2.25 C ATOM 0 H LEU A 6 -7.703 -0.481 -7.088 1.00 2.72 H new ATOM 0 HA LEU A 6 -10.313 -1.307 -7.711 1.00 2.62 H new ATOM 0 HB2 LEU A 6 -8.690 -0.808 -5.383 1.00 2.55 H new ATOM 0 HB3 LEU A 6 -10.314 -0.203 -5.123 1.00 2.55 H new ATOM 0 HG LEU A 6 -9.530 -3.015 -5.921 1.00 2.31 H new ATOM 0 HD11 LEU A 6 -10.518 -3.615 -3.761 1.00 2.37 H new ATOM 0 HD12 LEU A 6 -9.150 -2.492 -3.575 1.00 2.37 H new ATOM 0 HD13 LEU A 6 -10.819 -1.894 -3.422 1.00 2.37 H new ATOM 0 HD21 LEU A 6 -11.935 -3.531 -5.791 1.00 2.25 H new ATOM 0 HD22 LEU A 6 -12.288 -1.805 -5.541 1.00 2.25 H new ATOM 0 HD23 LEU A 6 -11.582 -2.355 -7.079 1.00 2.25 H new ATOM 105 N TYR A 7 -9.977 1.881 -7.535 1.00 3.13 N ATOM 106 CA TYR A 7 -10.639 3.168 -7.760 1.00 3.41 C ATOM 107 C TYR A 7 -11.401 3.153 -9.084 1.00 3.42 C ATOM 108 O TYR A 7 -12.496 3.692 -9.201 1.00 3.50 O ATOM 109 CB TYR A 7 -9.608 4.302 -7.803 1.00 3.74 C ATOM 110 CG TYR A 7 -9.215 4.858 -6.457 1.00 3.86 C ATOM 111 CD1 TYR A 7 -10.148 5.513 -5.667 1.00 3.98 C ATOM 112 CD2 TYR A 7 -7.924 4.707 -5.962 1.00 3.89 C ATOM 113 CE1 TYR A 7 -9.808 6.008 -4.425 1.00 4.16 C ATOM 114 CE2 TYR A 7 -7.579 5.195 -4.718 1.00 4.04 C ATOM 115 CZ TYR A 7 -8.459 5.919 -4.003 1.00 4.20 C ATOM 116 OH TYR A 7 -8.183 6.333 -2.714 1.00 4.39 O ATOM 0 H TYR A 7 -8.958 1.934 -7.527 1.00 3.13 H new ATOM 0 HA TYR A 7 -11.334 3.333 -6.937 1.00 3.41 H new ATOM 0 HB2 TYR A 7 -8.711 3.939 -8.305 1.00 3.74 H new ATOM 0 HB3 TYR A 7 -10.008 5.113 -8.412 1.00 3.74 H new ATOM 0 HD1 TYR A 7 -11.157 5.638 -6.030 1.00 3.98 H new ATOM 0 HD2 TYR A 7 -7.181 4.201 -6.560 1.00 3.89 H new ATOM 0 HE1 TYR A 7 -10.556 6.455 -3.787 1.00 4.16 H new ATOM 0 HE2 TYR A 7 -6.597 4.994 -4.316 1.00 4.04 H new ATOM 0 HH TYR A 7 -7.226 6.226 -2.534 1.00 4.39 H new ATOM 126 N ASP A 8 -10.803 2.480 -10.052 1.00 3.37 N ATOM 127 CA ASP A 8 -11.323 2.375 -11.410 1.00 3.45 C ATOM 128 C ASP A 8 -12.627 1.618 -11.421 1.00 3.21 C ATOM 129 O ASP A 8 -13.596 2.032 -12.056 1.00 3.31 O ATOM 130 CB ASP A 8 -10.288 1.675 -12.296 1.00 3.49 C ATOM 131 CG ASP A 8 -9.095 2.553 -12.601 1.00 3.79 C ATOM 132 OD1 ASP A 8 -9.221 3.425 -13.486 1.00 4.13 O ATOM 133 OD2 ASP A 8 -8.036 2.371 -11.963 1.00 3.72 O ATOM 0 H ASP A 8 -9.924 1.980 -9.916 1.00 3.37 H new ATOM 0 HA ASP A 8 -11.512 3.375 -11.800 1.00 3.45 H new ATOM 0 HB2 ASP A 8 -9.948 0.765 -11.802 1.00 3.49 H new ATOM 0 HB3 ASP A 8 -10.760 1.372 -13.231 1.00 3.49 H new ATOM 138 N VAL A 9 -12.653 0.515 -10.696 1.00 2.91 N ATOM 139 CA VAL A 9 -13.833 -0.306 -10.621 1.00 2.70 C ATOM 140 C VAL A 9 -14.911 0.441 -9.874 1.00 2.72 C ATOM 141 O VAL A 9 -16.077 0.425 -10.244 1.00 2.70 O ATOM 142 CB VAL A 9 -13.532 -1.626 -9.904 1.00 2.43 C ATOM 143 CG1 VAL A 9 -14.790 -2.438 -9.729 1.00 2.28 C ATOM 144 CG2 VAL A 9 -12.485 -2.422 -10.662 1.00 2.45 C ATOM 0 H VAL A 9 -11.863 0.171 -10.150 1.00 2.91 H new ATOM 0 HA VAL A 9 -14.169 -0.532 -11.633 1.00 2.70 H new ATOM 0 HB VAL A 9 -13.136 -1.392 -8.916 1.00 2.43 H new ATOM 0 HG11 VAL A 9 -14.553 -3.371 -9.218 1.00 2.28 H new ATOM 0 HG12 VAL A 9 -15.509 -1.872 -9.136 1.00 2.28 H new ATOM 0 HG13 VAL A 9 -15.219 -2.659 -10.706 1.00 2.28 H new ATOM 0 HG21 VAL A 9 -12.286 -3.356 -10.136 1.00 2.45 H new ATOM 0 HG22 VAL A 9 -12.851 -2.642 -11.665 1.00 2.45 H new ATOM 0 HG23 VAL A 9 -11.565 -1.841 -10.730 1.00 2.45 H new ATOM 154 N ALA A 10 -14.483 1.111 -8.828 1.00 2.80 N ATOM 155 CA ALA A 10 -15.375 1.883 -7.977 1.00 2.91 C ATOM 156 C ALA A 10 -16.107 2.960 -8.759 1.00 3.14 C ATOM 157 O ALA A 10 -17.334 3.074 -8.684 1.00 3.12 O ATOM 158 CB ALA A 10 -14.563 2.491 -6.853 1.00 3.09 C ATOM 0 H ALA A 10 -13.505 1.139 -8.539 1.00 2.80 H new ATOM 0 HA ALA A 10 -16.138 1.220 -7.568 1.00 2.91 H new ATOM 0 HB1 ALA A 10 -15.218 3.074 -6.205 1.00 3.09 H new ATOM 0 HB2 ALA A 10 -14.092 1.697 -6.273 1.00 3.09 H new ATOM 0 HB3 ALA A 10 -13.794 3.141 -7.270 1.00 3.09 H new ATOM 164 N GLU A 11 -15.363 3.707 -9.546 1.00 3.37 N ATOM 165 CA GLU A 11 -15.944 4.785 -10.331 1.00 3.64 C ATOM 166 C GLU A 11 -16.859 4.198 -11.394 1.00 3.52 C ATOM 167 O GLU A 11 -17.995 4.639 -11.572 1.00 3.57 O ATOM 168 CB GLU A 11 -14.855 5.661 -10.969 1.00 3.95 C ATOM 169 CG GLU A 11 -13.899 6.293 -9.961 1.00 4.31 C ATOM 170 CD GLU A 11 -14.468 7.521 -9.264 1.00 4.89 C ATOM 171 OE1 GLU A 11 -15.703 7.574 -9.063 1.00 5.24 O ATOM 172 OE2 GLU A 11 -13.693 8.439 -8.923 1.00 5.23 O ATOM 0 H GLU A 11 -14.356 3.591 -9.662 1.00 3.37 H new ATOM 0 HA GLU A 11 -16.527 5.426 -9.670 1.00 3.64 H new ATOM 0 HB2 GLU A 11 -14.280 5.056 -11.670 1.00 3.95 H new ATOM 0 HB3 GLU A 11 -15.332 6.452 -11.548 1.00 3.95 H new ATOM 0 HG2 GLU A 11 -13.634 5.549 -9.209 1.00 4.31 H new ATOM 0 HG3 GLU A 11 -12.978 6.571 -10.473 1.00 4.31 H new ATOM 179 N TYR A 12 -16.342 3.200 -12.096 1.00 3.40 N ATOM 180 CA TYR A 12 -17.079 2.518 -13.149 1.00 3.35 C ATOM 181 C TYR A 12 -18.342 1.837 -12.608 1.00 3.08 C ATOM 182 O TYR A 12 -19.334 1.696 -13.328 1.00 3.11 O ATOM 183 CB TYR A 12 -16.171 1.479 -13.802 1.00 3.31 C ATOM 184 CG TYR A 12 -16.761 0.810 -15.017 1.00 3.39 C ATOM 185 CD1 TYR A 12 -17.067 1.555 -16.138 1.00 3.70 C ATOM 186 CD2 TYR A 12 -17.022 -0.552 -15.038 1.00 3.19 C ATOM 187 CE1 TYR A 12 -17.618 0.972 -17.256 1.00 3.82 C ATOM 188 CE2 TYR A 12 -17.576 -1.152 -16.153 1.00 3.34 C ATOM 189 CZ TYR A 12 -17.821 -0.459 -17.247 1.00 3.64 C ATOM 190 OH TYR A 12 -18.431 -0.983 -18.371 1.00 3.82 O ATOM 0 H TYR A 12 -15.399 2.840 -11.951 1.00 3.40 H new ATOM 0 HA TYR A 12 -17.393 3.260 -13.883 1.00 3.35 H new ATOM 0 HB2 TYR A 12 -15.235 1.960 -14.086 1.00 3.31 H new ATOM 0 HB3 TYR A 12 -15.926 0.714 -13.065 1.00 3.31 H new ATOM 0 HD1 TYR A 12 -16.870 2.617 -16.138 1.00 3.70 H new ATOM 0 HD2 TYR A 12 -16.789 -1.152 -14.171 1.00 3.19 H new ATOM 0 HE1 TYR A 12 -17.891 1.566 -18.115 1.00 3.82 H new ATOM 0 HE2 TYR A 12 -17.812 -2.206 -16.127 1.00 3.34 H new ATOM 0 HH TYR A 12 -18.982 -1.752 -18.116 1.00 3.82 H new ATOM 200 N ALA A 13 -18.313 1.430 -11.339 1.00 2.87 N ATOM 201 CA ALA A 13 -19.463 0.757 -10.739 1.00 2.66 C ATOM 202 C ALA A 13 -20.464 1.787 -10.252 1.00 2.78 C ATOM 203 O ALA A 13 -21.664 1.528 -10.142 1.00 2.70 O ATOM 204 CB ALA A 13 -19.020 -0.099 -9.576 1.00 2.47 C ATOM 0 H ALA A 13 -17.516 1.553 -10.714 1.00 2.87 H new ATOM 0 HA ALA A 13 -19.929 0.122 -11.493 1.00 2.66 H new ATOM 0 HB1 ALA A 13 -19.886 -0.595 -9.138 1.00 2.47 H new ATOM 0 HB2 ALA A 13 -18.311 -0.849 -9.926 1.00 2.47 H new ATOM 0 HB3 ALA A 13 -18.542 0.528 -8.824 1.00 2.47 H new ATOM 210 N GLY A 14 -19.943 2.957 -9.936 1.00 3.02 N ATOM 211 CA GLY A 14 -20.768 4.043 -9.479 1.00 3.22 C ATOM 212 C GLY A 14 -20.940 3.987 -7.994 1.00 3.21 C ATOM 213 O GLY A 14 -22.011 4.268 -7.459 1.00 3.28 O ATOM 0 H GLY A 14 -18.948 3.174 -9.990 1.00 3.02 H new ATOM 0 HA2 GLY A 14 -20.316 4.994 -9.762 1.00 3.22 H new ATOM 0 HA3 GLY A 14 -21.742 3.996 -9.965 1.00 3.22 H new ATOM 217 N VAL A 15 -19.877 3.570 -7.342 1.00 3.16 N ATOM 218 CA VAL A 15 -19.853 3.427 -5.901 1.00 3.22 C ATOM 219 C VAL A 15 -18.534 3.916 -5.357 1.00 3.39 C ATOM 220 O VAL A 15 -17.514 3.816 -6.034 1.00 3.33 O ATOM 221 CB VAL A 15 -20.050 1.971 -5.490 1.00 2.96 C ATOM 222 CG1 VAL A 15 -21.494 1.571 -5.631 1.00 2.89 C ATOM 223 CG2 VAL A 15 -19.183 1.094 -6.349 1.00 2.72 C ATOM 0 H VAL A 15 -19.000 3.319 -7.798 1.00 3.16 H new ATOM 0 HA VAL A 15 -20.669 4.022 -5.492 1.00 3.22 H new ATOM 0 HB VAL A 15 -19.766 1.853 -4.444 1.00 2.96 H new ATOM 0 HG11 VAL A 15 -21.614 0.529 -5.333 1.00 2.89 H new ATOM 0 HG12 VAL A 15 -22.111 2.204 -4.993 1.00 2.89 H new ATOM 0 HG13 VAL A 15 -21.805 1.690 -6.669 1.00 2.89 H new ATOM 0 HG21 VAL A 15 -19.320 0.052 -6.060 1.00 2.72 H new ATOM 0 HG22 VAL A 15 -19.462 1.220 -7.395 1.00 2.72 H new ATOM 0 HG23 VAL A 15 -18.138 1.373 -6.216 1.00 2.72 H new ATOM 233 N SER A 16 -18.548 4.483 -4.169 1.00 3.63 N ATOM 234 CA SER A 16 -17.319 4.969 -3.582 1.00 3.82 C ATOM 235 C SER A 16 -16.301 3.845 -3.504 1.00 3.58 C ATOM 236 O SER A 16 -16.646 2.672 -3.343 1.00 3.34 O ATOM 237 CB SER A 16 -17.557 5.571 -2.204 1.00 4.13 C ATOM 238 OG SER A 16 -18.557 6.573 -2.258 1.00 4.34 O ATOM 0 H SER A 16 -19.383 4.617 -3.599 1.00 3.63 H new ATOM 0 HA SER A 16 -16.929 5.760 -4.222 1.00 3.82 H new ATOM 0 HB2 SER A 16 -17.857 4.788 -1.507 1.00 4.13 H new ATOM 0 HB3 SER A 16 -16.629 5.997 -1.823 1.00 4.13 H new ATOM 0 HG SER A 16 -18.696 6.945 -1.362 1.00 4.34 H new ATOM 244 N TYR A 17 -15.057 4.225 -3.627 1.00 3.68 N ATOM 245 CA TYR A 17 -13.937 3.300 -3.590 1.00 3.49 C ATOM 246 C TYR A 17 -13.999 2.383 -2.379 1.00 3.42 C ATOM 247 O TYR A 17 -13.927 1.162 -2.502 1.00 3.16 O ATOM 248 CB TYR A 17 -12.665 4.121 -3.540 1.00 3.71 C ATOM 249 CG TYR A 17 -11.461 3.290 -3.291 1.00 3.56 C ATOM 250 CD1 TYR A 17 -10.959 2.491 -4.290 1.00 3.31 C ATOM 251 CD2 TYR A 17 -10.829 3.297 -2.059 1.00 3.69 C ATOM 252 CE1 TYR A 17 -9.863 1.718 -4.081 1.00 3.18 C ATOM 253 CE2 TYR A 17 -9.723 2.521 -1.836 1.00 3.55 C ATOM 254 CZ TYR A 17 -9.241 1.729 -2.855 1.00 3.28 C ATOM 255 OH TYR A 17 -8.140 0.950 -2.650 1.00 3.16 O ATOM 0 H TYR A 17 -14.781 5.198 -3.758 1.00 3.68 H new ATOM 0 HA TYR A 17 -13.968 2.666 -4.476 1.00 3.49 H new ATOM 0 HB2 TYR A 17 -12.545 4.656 -4.482 1.00 3.71 H new ATOM 0 HB3 TYR A 17 -12.752 4.873 -2.755 1.00 3.71 H new ATOM 0 HD1 TYR A 17 -11.443 2.478 -5.255 1.00 3.31 H new ATOM 0 HD2 TYR A 17 -11.212 3.921 -1.265 1.00 3.69 H new ATOM 0 HE1 TYR A 17 -9.480 1.096 -4.876 1.00 3.18 H new ATOM 0 HE2 TYR A 17 -9.234 2.530 -0.873 1.00 3.55 H new ATOM 0 HH TYR A 17 -7.819 1.073 -1.732 1.00 3.16 H new ATOM 265 N GLN A 18 -14.157 2.991 -1.222 1.00 3.70 N ATOM 266 CA GLN A 18 -14.226 2.270 0.049 1.00 3.76 C ATOM 267 C GLN A 18 -15.374 1.255 0.071 1.00 3.60 C ATOM 268 O GLN A 18 -15.341 0.286 0.833 1.00 3.59 O ATOM 269 CB GLN A 18 -14.364 3.259 1.204 1.00 4.16 C ATOM 270 CG GLN A 18 -14.714 4.670 0.755 1.00 4.57 C ATOM 271 CD GLN A 18 -15.403 5.474 1.830 1.00 5.01 C ATOM 272 OE1 GLN A 18 -16.175 4.934 2.618 1.00 5.50 O ATOM 273 NE2 GLN A 18 -15.131 6.769 1.864 1.00 5.22 N ATOM 0 H GLN A 18 -14.242 4.003 -1.127 1.00 3.70 H new ATOM 0 HA GLN A 18 -13.298 1.710 0.164 1.00 3.76 H new ATOM 0 HB2 GLN A 18 -15.134 2.902 1.888 1.00 4.16 H new ATOM 0 HB3 GLN A 18 -13.429 3.285 1.763 1.00 4.16 H new ATOM 0 HG2 GLN A 18 -13.803 5.185 0.450 1.00 4.57 H new ATOM 0 HG3 GLN A 18 -15.359 4.617 -0.122 1.00 4.57 H new ATOM 0 HE21 GLN A 18 -14.482 7.172 1.188 1.00 5.22 H new ATOM 0 HE22 GLN A 18 -15.570 7.364 2.567 1.00 5.22 H new ATOM 282 N THR A 19 -16.385 1.482 -0.756 1.00 3.52 N ATOM 283 CA THR A 19 -17.520 0.584 -0.855 1.00 3.39 C ATOM 284 C THR A 19 -17.105 -0.736 -1.506 1.00 3.07 C ATOM 285 O THR A 19 -17.130 -1.783 -0.866 1.00 3.08 O ATOM 286 CB THR A 19 -18.643 1.250 -1.687 1.00 3.36 C ATOM 287 OG1 THR A 19 -18.875 2.575 -1.190 1.00 3.65 O ATOM 288 CG2 THR A 19 -19.937 0.458 -1.647 1.00 3.31 C ATOM 0 H THR A 19 -16.439 2.292 -1.374 1.00 3.52 H new ATOM 0 HA THR A 19 -17.889 0.375 0.149 1.00 3.39 H new ATOM 0 HB THR A 19 -18.313 1.282 -2.725 1.00 3.36 H new ATOM 0 HG1 THR A 19 -19.584 3.002 -1.715 1.00 3.65 H new ATOM 0 HG21 THR A 19 -20.693 0.966 -2.245 1.00 3.31 H new ATOM 0 HG22 THR A 19 -19.765 -0.540 -2.050 1.00 3.31 H new ATOM 0 HG23 THR A 19 -20.283 0.378 -0.616 1.00 3.31 H new ATOM 296 N VAL A 20 -16.674 -0.664 -2.757 1.00 2.85 N ATOM 297 CA VAL A 20 -16.267 -1.852 -3.502 1.00 2.58 C ATOM 298 C VAL A 20 -14.970 -2.448 -2.961 1.00 2.57 C ATOM 299 O VAL A 20 -14.755 -3.658 -3.042 1.00 2.46 O ATOM 300 CB VAL A 20 -16.188 -1.571 -5.024 1.00 2.42 C ATOM 301 CG1 VAL A 20 -16.477 -0.118 -5.321 1.00 2.61 C ATOM 302 CG2 VAL A 20 -14.860 -1.943 -5.643 1.00 2.31 C ATOM 0 H VAL A 20 -16.596 0.207 -3.281 1.00 2.85 H new ATOM 0 HA VAL A 20 -17.042 -2.605 -3.356 1.00 2.58 H new ATOM 0 HB VAL A 20 -16.948 -2.210 -5.473 1.00 2.42 H new ATOM 0 HG11 VAL A 20 -16.415 0.053 -6.396 1.00 2.61 H new ATOM 0 HG12 VAL A 20 -17.478 0.133 -4.971 1.00 2.61 H new ATOM 0 HG13 VAL A 20 -15.746 0.510 -4.811 1.00 2.61 H new ATOM 0 HG21 VAL A 20 -14.880 -1.718 -6.709 1.00 2.31 H new ATOM 0 HG22 VAL A 20 -14.064 -1.372 -5.166 1.00 2.31 H new ATOM 0 HG23 VAL A 20 -14.678 -3.008 -5.500 1.00 2.31 H new ATOM 312 N SER A 21 -14.113 -1.601 -2.415 1.00 2.73 N ATOM 313 CA SER A 21 -12.861 -2.062 -1.830 1.00 2.74 C ATOM 314 C SER A 21 -13.162 -3.072 -0.725 1.00 2.85 C ATOM 315 O SER A 21 -12.589 -4.162 -0.684 1.00 2.78 O ATOM 316 CB SER A 21 -12.058 -0.876 -1.278 1.00 2.97 C ATOM 317 OG SER A 21 -10.894 -1.303 -0.590 1.00 3.19 O ATOM 0 H SER A 21 -14.259 -0.593 -2.364 1.00 2.73 H new ATOM 0 HA SER A 21 -12.259 -2.545 -2.600 1.00 2.74 H new ATOM 0 HB2 SER A 21 -11.774 -0.216 -2.098 1.00 2.97 H new ATOM 0 HB3 SER A 21 -12.686 -0.294 -0.603 1.00 2.97 H new ATOM 0 HG SER A 21 -10.407 -0.521 -0.254 1.00 3.19 H new ATOM 323 N ARG A 22 -14.099 -2.710 0.145 1.00 3.06 N ATOM 324 CA ARG A 22 -14.506 -3.569 1.245 1.00 3.25 C ATOM 325 C ARG A 22 -15.282 -4.758 0.702 1.00 3.12 C ATOM 326 O ARG A 22 -15.341 -5.812 1.326 1.00 3.25 O ATOM 327 CB ARG A 22 -15.321 -2.758 2.264 1.00 3.54 C ATOM 328 CG ARG A 22 -16.734 -3.267 2.519 1.00 3.73 C ATOM 329 CD ARG A 22 -17.788 -2.261 2.076 1.00 3.83 C ATOM 330 NE ARG A 22 -17.421 -0.890 2.427 1.00 3.92 N ATOM 331 CZ ARG A 22 -18.101 -0.122 3.273 1.00 4.17 C ATOM 332 NH1 ARG A 22 -19.256 -0.540 3.788 1.00 4.31 N ATOM 333 NH2 ARG A 22 -17.633 1.076 3.583 1.00 4.44 N ATOM 0 H ARG A 22 -14.593 -1.819 0.106 1.00 3.06 H new ATOM 0 HA ARG A 22 -13.629 -3.957 1.764 1.00 3.25 H new ATOM 0 HB2 ARG A 22 -14.780 -2.746 3.210 1.00 3.54 H new ATOM 0 HB3 ARG A 22 -15.381 -1.726 1.918 1.00 3.54 H new ATOM 0 HG2 ARG A 22 -16.883 -4.207 1.987 1.00 3.73 H new ATOM 0 HG3 ARG A 22 -16.858 -3.479 3.581 1.00 3.73 H new ATOM 0 HD2 ARG A 22 -17.927 -2.334 0.997 1.00 3.83 H new ATOM 0 HD3 ARG A 22 -18.743 -2.510 2.538 1.00 3.83 H new ATOM 0 HE ARG A 22 -16.586 -0.496 1.993 1.00 3.92 H new ATOM 0 HH11 ARG A 22 -19.626 -1.456 3.534 1.00 4.31 H new ATOM 0 HH12 ARG A 22 -19.771 0.056 4.436 1.00 4.31 H new ATOM 0 HH21 ARG A 22 -16.758 1.403 3.174 1.00 4.44 H new ATOM 0 HH22 ARG A 22 -18.147 1.672 4.231 1.00 4.44 H new ATOM 347 N VAL A 23 -15.861 -4.577 -0.479 1.00 2.91 N ATOM 348 CA VAL A 23 -16.613 -5.626 -1.135 1.00 2.82 C ATOM 349 C VAL A 23 -15.659 -6.767 -1.486 1.00 2.72 C ATOM 350 O VAL A 23 -15.899 -7.926 -1.147 1.00 2.86 O ATOM 351 CB VAL A 23 -17.296 -5.083 -2.416 1.00 2.62 C ATOM 352 CG1 VAL A 23 -17.733 -6.201 -3.334 1.00 2.56 C ATOM 353 CG2 VAL A 23 -18.481 -4.188 -2.074 1.00 2.76 C ATOM 0 H VAL A 23 -15.820 -3.702 -1.002 1.00 2.91 H new ATOM 0 HA VAL A 23 -17.393 -5.990 -0.466 1.00 2.82 H new ATOM 0 HB VAL A 23 -16.552 -4.486 -2.943 1.00 2.62 H new ATOM 0 HG11 VAL A 23 -18.207 -5.780 -4.220 1.00 2.56 H new ATOM 0 HG12 VAL A 23 -16.864 -6.788 -3.632 1.00 2.56 H new ATOM 0 HG13 VAL A 23 -18.443 -6.843 -2.813 1.00 2.56 H new ATOM 0 HG21 VAL A 23 -18.939 -3.823 -2.994 1.00 2.76 H new ATOM 0 HG22 VAL A 23 -19.215 -4.758 -1.505 1.00 2.76 H new ATOM 0 HG23 VAL A 23 -18.138 -3.342 -1.479 1.00 2.76 H new ATOM 363 N VAL A 24 -14.555 -6.410 -2.143 1.00 2.54 N ATOM 364 CA VAL A 24 -13.527 -7.372 -2.526 1.00 2.46 C ATOM 365 C VAL A 24 -12.821 -7.945 -1.289 1.00 2.68 C ATOM 366 O VAL A 24 -12.248 -9.033 -1.328 1.00 2.72 O ATOM 367 CB VAL A 24 -12.482 -6.728 -3.478 1.00 2.28 C ATOM 368 CG1 VAL A 24 -11.367 -7.707 -3.817 1.00 2.42 C ATOM 369 CG2 VAL A 24 -13.146 -6.227 -4.755 1.00 2.15 C ATOM 0 H VAL A 24 -14.351 -5.450 -2.422 1.00 2.54 H new ATOM 0 HA VAL A 24 -14.024 -8.185 -3.055 1.00 2.46 H new ATOM 0 HB VAL A 24 -12.044 -5.878 -2.956 1.00 2.28 H new ATOM 0 HG11 VAL A 24 -10.652 -7.227 -4.485 1.00 2.42 H new ATOM 0 HG12 VAL A 24 -10.860 -8.013 -2.902 1.00 2.42 H new ATOM 0 HG13 VAL A 24 -11.789 -8.584 -4.308 1.00 2.42 H new ATOM 0 HG21 VAL A 24 -12.394 -5.780 -5.405 1.00 2.15 H new ATOM 0 HG22 VAL A 24 -13.621 -7.062 -5.270 1.00 2.15 H new ATOM 0 HG23 VAL A 24 -13.899 -5.480 -4.505 1.00 2.15 H new ATOM 508 N THR A 34 -25.334 -3.090 -5.589 1.00 2.54 N ATOM 509 CA THR A 34 -23.987 -2.621 -5.373 1.00 2.50 C ATOM 510 C THR A 34 -22.974 -3.657 -5.798 1.00 2.40 C ATOM 511 O THR A 34 -22.076 -3.369 -6.581 1.00 2.28 O ATOM 512 CB THR A 34 -23.745 -2.297 -3.905 1.00 2.73 C ATOM 513 OG1 THR A 34 -24.891 -1.631 -3.367 1.00 2.86 O ATOM 514 CG2 THR A 34 -22.505 -1.437 -3.778 1.00 2.75 C ATOM 0 HA THR A 34 -23.870 -1.720 -5.975 1.00 2.50 H new ATOM 0 HB THR A 34 -23.587 -3.216 -3.341 1.00 2.73 H new ATOM 0 HG1 THR A 34 -25.695 -1.926 -3.844 1.00 2.86 H new ATOM 0 HG21 THR A 34 -22.330 -1.204 -2.728 1.00 2.75 H new ATOM 0 HG22 THR A 34 -21.646 -1.976 -4.178 1.00 2.75 H new ATOM 0 HG23 THR A 34 -22.645 -0.512 -4.337 1.00 2.75 H new ATOM 522 N ARG A 35 -23.154 -4.873 -5.317 1.00 2.51 N ATOM 523 CA ARG A 35 -22.229 -5.941 -5.626 1.00 2.50 C ATOM 524 C ARG A 35 -22.293 -6.245 -7.112 1.00 2.38 C ATOM 525 O ARG A 35 -21.286 -6.557 -7.737 1.00 2.33 O ATOM 526 CB ARG A 35 -22.550 -7.192 -4.808 1.00 2.77 C ATOM 527 CG ARG A 35 -22.505 -6.963 -3.307 1.00 2.94 C ATOM 528 CD ARG A 35 -22.859 -8.224 -2.540 1.00 3.35 C ATOM 529 NE ARG A 35 -23.876 -7.973 -1.515 1.00 3.39 N ATOM 530 CZ ARG A 35 -24.494 -8.929 -0.821 1.00 3.73 C ATOM 531 NH1 ARG A 35 -24.216 -10.208 -1.046 1.00 4.16 N ATOM 532 NH2 ARG A 35 -25.389 -8.604 0.104 1.00 3.92 N ATOM 0 H ARG A 35 -23.930 -5.143 -4.713 1.00 2.51 H new ATOM 0 HA ARG A 35 -21.219 -5.624 -5.365 1.00 2.50 H new ATOM 0 HB2 ARG A 35 -23.542 -7.552 -5.083 1.00 2.77 H new ATOM 0 HB3 ARG A 35 -21.842 -7.979 -5.069 1.00 2.77 H new ATOM 0 HG2 ARG A 35 -21.508 -6.629 -3.019 1.00 2.94 H new ATOM 0 HG3 ARG A 35 -23.199 -6.166 -3.039 1.00 2.94 H new ATOM 0 HD2 ARG A 35 -23.223 -8.981 -3.235 1.00 3.35 H new ATOM 0 HD3 ARG A 35 -21.962 -8.627 -2.070 1.00 3.35 H new ATOM 0 HE ARG A 35 -24.127 -7.004 -1.320 1.00 3.39 H new ATOM 0 HH11 ARG A 35 -23.526 -10.463 -1.753 1.00 4.16 H new ATOM 0 HH12 ARG A 35 -24.692 -10.935 -0.512 1.00 4.16 H new ATOM 0 HH21 ARG A 35 -25.604 -7.623 0.284 1.00 3.92 H new ATOM 0 HH22 ARG A 35 -25.862 -9.335 0.635 1.00 3.92 H new ATOM 546 N GLU A 36 -23.489 -6.105 -7.667 1.00 2.39 N ATOM 547 CA GLU A 36 -23.720 -6.368 -9.077 1.00 2.38 C ATOM 548 C GLU A 36 -22.933 -5.398 -9.947 1.00 2.27 C ATOM 549 O GLU A 36 -22.377 -5.792 -10.968 1.00 2.33 O ATOM 550 CB GLU A 36 -25.216 -6.278 -9.414 1.00 2.47 C ATOM 551 CG GLU A 36 -26.100 -7.160 -8.545 1.00 2.59 C ATOM 552 CD GLU A 36 -27.542 -7.223 -9.032 1.00 3.03 C ATOM 553 OE1 GLU A 36 -27.841 -8.026 -9.945 1.00 3.21 O ATOM 554 OE2 GLU A 36 -28.386 -6.460 -8.512 1.00 3.55 O ATOM 0 H GLU A 36 -24.320 -5.808 -7.155 1.00 2.39 H new ATOM 0 HA GLU A 36 -23.376 -7.381 -9.285 1.00 2.38 H new ATOM 0 HB2 GLU A 36 -25.540 -5.242 -9.310 1.00 2.47 H new ATOM 0 HB3 GLU A 36 -25.360 -6.554 -10.459 1.00 2.47 H new ATOM 0 HG2 GLU A 36 -25.686 -8.168 -8.521 1.00 2.59 H new ATOM 0 HG3 GLU A 36 -26.084 -6.785 -7.522 1.00 2.59 H new ATOM 561 N LYS A 37 -22.864 -4.135 -9.540 1.00 2.21 N ATOM 562 CA LYS A 37 -22.136 -3.156 -10.330 1.00 2.23 C ATOM 563 C LYS A 37 -20.643 -3.187 -10.024 1.00 2.19 C ATOM 564 O LYS A 37 -19.842 -2.998 -10.932 1.00 2.26 O ATOM 565 CB LYS A 37 -22.709 -1.739 -10.208 1.00 2.31 C ATOM 566 CG LYS A 37 -23.024 -1.278 -8.801 1.00 2.44 C ATOM 567 CD LYS A 37 -24.211 -0.329 -8.813 1.00 2.48 C ATOM 568 CE LYS A 37 -24.094 0.728 -7.735 1.00 2.57 C ATOM 569 NZ LYS A 37 -23.977 2.096 -8.312 1.00 2.84 N ATOM 0 H LYS A 37 -23.293 -3.773 -8.688 1.00 2.21 H new ATOM 0 HA LYS A 37 -22.269 -3.447 -11.372 1.00 2.23 H new ATOM 0 HB2 LYS A 37 -21.998 -1.040 -10.649 1.00 2.31 H new ATOM 0 HB3 LYS A 37 -23.621 -1.683 -10.802 1.00 2.31 H new ATOM 0 HG2 LYS A 37 -23.244 -2.139 -8.169 1.00 2.44 H new ATOM 0 HG3 LYS A 37 -22.155 -0.780 -8.371 1.00 2.44 H new ATOM 0 HD2 LYS A 37 -24.282 0.152 -9.788 1.00 2.48 H new ATOM 0 HD3 LYS A 37 -25.131 -0.895 -8.669 1.00 2.48 H new ATOM 0 HE2 LYS A 37 -24.967 0.682 -7.084 1.00 2.57 H new ATOM 0 HE3 LYS A 37 -23.222 0.519 -7.115 1.00 2.57 H new ATOM 0 HZ1 LYS A 37 -23.616 2.749 -7.587 1.00 2.84 H new ATOM 0 HZ2 LYS A 37 -23.321 2.077 -9.119 1.00 2.84 H new ATOM 0 HZ3 LYS A 37 -24.912 2.419 -8.633 1.00 2.84 H new ATOM 583 N VAL A 38 -20.249 -3.407 -8.764 1.00 2.13 N ATOM 584 CA VAL A 38 -18.820 -3.484 -8.452 1.00 2.10 C ATOM 585 C VAL A 38 -18.221 -4.667 -9.215 1.00 2.10 C ATOM 586 O VAL A 38 -17.177 -4.546 -9.853 1.00 2.14 O ATOM 587 CB VAL A 38 -18.531 -3.617 -6.938 1.00 2.11 C ATOM 588 CG1 VAL A 38 -19.322 -2.585 -6.156 1.00 2.26 C ATOM 589 CG2 VAL A 38 -18.813 -5.014 -6.423 1.00 2.12 C ATOM 0 H VAL A 38 -20.876 -3.531 -7.969 1.00 2.13 H new ATOM 0 HA VAL A 38 -18.358 -2.547 -8.762 1.00 2.10 H new ATOM 0 HB VAL A 38 -17.467 -3.432 -6.791 1.00 2.11 H new ATOM 0 HG11 VAL A 38 -19.108 -2.692 -5.093 1.00 2.26 H new ATOM 0 HG12 VAL A 38 -19.040 -1.585 -6.485 1.00 2.26 H new ATOM 0 HG13 VAL A 38 -20.388 -2.736 -6.328 1.00 2.26 H new ATOM 0 HG21 VAL A 38 -18.596 -5.059 -5.356 1.00 2.12 H new ATOM 0 HG22 VAL A 38 -19.862 -5.259 -6.590 1.00 2.12 H new ATOM 0 HG23 VAL A 38 -18.185 -5.731 -6.952 1.00 2.12 H new ATOM 599 N GLU A 39 -18.920 -5.800 -9.155 1.00 2.16 N ATOM 600 CA GLU A 39 -18.517 -7.008 -9.855 1.00 2.30 C ATOM 601 C GLU A 39 -18.528 -6.758 -11.347 1.00 2.42 C ATOM 602 O GLU A 39 -17.619 -7.185 -12.054 1.00 2.56 O ATOM 603 CB GLU A 39 -19.437 -8.179 -9.506 1.00 2.46 C ATOM 604 CG GLU A 39 -18.959 -8.980 -8.308 1.00 2.53 C ATOM 605 CD GLU A 39 -19.981 -9.992 -7.824 1.00 2.89 C ATOM 606 OE1 GLU A 39 -20.664 -10.611 -8.666 1.00 3.12 O ATOM 607 OE2 GLU A 39 -20.093 -10.181 -6.592 1.00 3.27 O ATOM 0 H GLU A 39 -19.781 -5.901 -8.618 1.00 2.16 H new ATOM 0 HA GLU A 39 -17.507 -7.271 -9.540 1.00 2.30 H new ATOM 0 HB2 GLU A 39 -20.438 -7.798 -9.304 1.00 2.46 H new ATOM 0 HB3 GLU A 39 -19.516 -8.840 -10.369 1.00 2.46 H new ATOM 0 HG2 GLU A 39 -18.037 -9.500 -8.570 1.00 2.53 H new ATOM 0 HG3 GLU A 39 -18.719 -8.297 -7.494 1.00 2.53 H new ATOM 614 N ALA A 40 -19.559 -6.064 -11.826 1.00 2.42 N ATOM 615 CA ALA A 40 -19.640 -5.734 -13.239 1.00 2.60 C ATOM 616 C ALA A 40 -18.434 -4.910 -13.616 1.00 2.65 C ATOM 617 O ALA A 40 -17.668 -5.287 -14.491 1.00 2.86 O ATOM 618 CB ALA A 40 -20.902 -4.955 -13.568 1.00 2.61 C ATOM 0 H ALA A 40 -20.338 -5.725 -11.261 1.00 2.42 H new ATOM 0 HA ALA A 40 -19.667 -6.665 -13.805 1.00 2.60 H new ATOM 0 HB1 ALA A 40 -20.922 -4.729 -14.634 1.00 2.61 H new ATOM 0 HB2 ALA A 40 -21.776 -5.551 -13.307 1.00 2.61 H new ATOM 0 HB3 ALA A 40 -20.914 -4.025 -13.000 1.00 2.61 H new ATOM 624 N ALA A 41 -18.249 -3.805 -12.906 1.00 2.52 N ATOM 625 CA ALA A 41 -17.143 -2.909 -13.159 1.00 2.63 C ATOM 626 C ALA A 41 -15.799 -3.620 -13.204 1.00 2.66 C ATOM 627 O ALA A 41 -15.053 -3.473 -14.167 1.00 2.89 O ATOM 628 CB ALA A 41 -17.119 -1.849 -12.091 1.00 2.54 C ATOM 0 H ALA A 41 -18.861 -3.511 -12.144 1.00 2.52 H new ATOM 0 HA ALA A 41 -17.298 -2.468 -14.144 1.00 2.63 H new ATOM 0 HB1 ALA A 41 -16.288 -1.168 -12.273 1.00 2.54 H new ATOM 0 HB2 ALA A 41 -18.056 -1.292 -12.110 1.00 2.54 H new ATOM 0 HB3 ALA A 41 -16.996 -2.319 -11.115 1.00 2.54 H new ATOM 634 N MET A 42 -15.496 -4.408 -12.184 1.00 2.47 N ATOM 635 CA MET A 42 -14.232 -5.123 -12.146 1.00 2.49 C ATOM 636 C MET A 42 -14.159 -6.136 -13.285 1.00 2.73 C ATOM 637 O MET A 42 -13.088 -6.404 -13.807 1.00 2.88 O ATOM 638 CB MET A 42 -13.981 -5.795 -10.791 1.00 2.29 C ATOM 639 CG MET A 42 -15.056 -6.759 -10.357 1.00 2.26 C ATOM 640 SD MET A 42 -14.852 -7.279 -8.650 1.00 2.15 S ATOM 641 CE MET A 42 -14.955 -5.680 -7.858 1.00 2.02 C ATOM 0 H MET A 42 -16.102 -4.567 -11.379 1.00 2.47 H new ATOM 0 HA MET A 42 -13.438 -4.388 -12.280 1.00 2.49 H new ATOM 0 HB2 MET A 42 -13.031 -6.327 -10.835 1.00 2.29 H new ATOM 0 HB3 MET A 42 -13.878 -5.021 -10.031 1.00 2.29 H new ATOM 0 HG2 MET A 42 -16.033 -6.290 -10.478 1.00 2.26 H new ATOM 0 HG3 MET A 42 -15.040 -7.635 -11.006 1.00 2.26 H new ATOM 0 HE1 MET A 42 -15.187 -5.812 -6.801 1.00 2.02 H new ATOM 0 HE2 MET A 42 -14.001 -5.162 -7.959 1.00 2.02 H new ATOM 0 HE3 MET A 42 -15.740 -5.090 -8.331 1.00 2.02 H new ATOM 651 N ALA A 43 -15.307 -6.687 -13.668 1.00 2.80 N ATOM 652 CA ALA A 43 -15.354 -7.691 -14.727 1.00 3.09 C ATOM 653 C ALA A 43 -15.097 -7.062 -16.088 1.00 3.36 C ATOM 654 O ALA A 43 -14.330 -7.586 -16.895 1.00 3.60 O ATOM 655 CB ALA A 43 -16.689 -8.420 -14.726 1.00 3.15 C ATOM 0 H ALA A 43 -16.214 -6.457 -13.263 1.00 2.80 H new ATOM 0 HA ALA A 43 -14.565 -8.417 -14.530 1.00 3.09 H new ATOM 0 HB1 ALA A 43 -16.699 -9.162 -15.524 1.00 3.15 H new ATOM 0 HB2 ALA A 43 -16.832 -8.917 -13.766 1.00 3.15 H new ATOM 0 HB3 ALA A 43 -17.495 -7.704 -14.887 1.00 3.15 H new ATOM 661 N GLU A 44 -15.741 -5.926 -16.330 1.00 3.34 N ATOM 662 CA GLU A 44 -15.608 -5.217 -17.595 1.00 3.63 C ATOM 663 C GLU A 44 -14.210 -4.651 -17.745 1.00 3.73 C ATOM 664 O GLU A 44 -13.595 -4.749 -18.807 1.00 4.02 O ATOM 665 CB GLU A 44 -16.616 -4.081 -17.666 1.00 3.61 C ATOM 666 CG GLU A 44 -18.004 -4.472 -17.209 1.00 3.44 C ATOM 667 CD GLU A 44 -19.062 -4.281 -18.281 1.00 3.74 C ATOM 668 OE1 GLU A 44 -19.119 -5.091 -19.229 1.00 4.09 O ATOM 669 OE2 GLU A 44 -19.843 -3.309 -18.179 1.00 3.86 O ATOM 0 H GLU A 44 -16.364 -5.475 -15.661 1.00 3.34 H new ATOM 0 HA GLU A 44 -15.796 -5.925 -18.402 1.00 3.63 H new ATOM 0 HB2 GLU A 44 -16.261 -3.253 -17.053 1.00 3.61 H new ATOM 0 HB3 GLU A 44 -16.670 -3.718 -18.692 1.00 3.61 H new ATOM 0 HG2 GLU A 44 -17.996 -5.516 -16.897 1.00 3.44 H new ATOM 0 HG3 GLU A 44 -18.272 -3.880 -16.334 1.00 3.44 H new ATOM 676 N LEU A 45 -13.715 -4.056 -16.672 1.00 3.50 N ATOM 677 CA LEU A 45 -12.376 -3.481 -16.685 1.00 3.59 C ATOM 678 C LEU A 45 -11.328 -4.569 -16.475 1.00 3.56 C ATOM 679 O LEU A 45 -10.129 -4.283 -16.454 1.00 3.63 O ATOM 680 CB LEU A 45 -12.225 -2.413 -15.595 1.00 3.41 C ATOM 681 CG LEU A 45 -13.409 -1.459 -15.419 1.00 3.38 C ATOM 682 CD1 LEU A 45 -13.024 -0.299 -14.513 1.00 3.36 C ATOM 683 CD2 LEU A 45 -13.914 -0.961 -16.765 1.00 3.71 C ATOM 0 H LEU A 45 -14.213 -3.958 -15.787 1.00 3.50 H new ATOM 0 HA LEU A 45 -12.225 -3.014 -17.658 1.00 3.59 H new ATOM 0 HB2 LEU A 45 -12.045 -2.916 -14.645 1.00 3.41 H new ATOM 0 HB3 LEU A 45 -11.337 -1.821 -15.816 1.00 3.41 H new ATOM 0 HG LEU A 45 -14.224 -2.006 -14.945 1.00 3.38 H new ATOM 0 HD11 LEU A 45 -13.876 0.371 -14.397 1.00 3.36 H new ATOM 0 HD12 LEU A 45 -12.729 -0.683 -13.536 1.00 3.36 H new ATOM 0 HD13 LEU A 45 -12.191 0.247 -14.955 1.00 3.36 H new ATOM 0 HD21 LEU A 45 -14.755 -0.285 -16.611 1.00 3.71 H new ATOM 0 HD22 LEU A 45 -13.113 -0.432 -17.281 1.00 3.71 H new ATOM 0 HD23 LEU A 45 -14.236 -1.809 -17.369 1.00 3.71 H new ATOM 695 N ASN A 46 -11.801 -5.810 -16.315 1.00 3.49 N ATOM 696 CA ASN A 46 -10.943 -6.987 -16.103 1.00 3.50 C ATOM 697 C ASN A 46 -10.364 -6.987 -14.685 1.00 3.19 C ATOM 698 O ASN A 46 -10.379 -8.014 -14.001 1.00 3.08 O ATOM 699 CB ASN A 46 -9.821 -7.051 -17.147 1.00 3.80 C ATOM 700 CG ASN A 46 -8.958 -8.294 -17.016 1.00 3.84 C ATOM 701 OD1 ASN A 46 -9.431 -9.366 -16.643 1.00 4.18 O ATOM 702 ND2 ASN A 46 -7.679 -8.159 -17.335 1.00 3.81 N ATOM 0 H ASN A 46 -12.797 -6.030 -16.329 1.00 3.49 H new ATOM 0 HA ASN A 46 -11.561 -7.877 -16.222 1.00 3.50 H new ATOM 0 HB2 ASN A 46 -10.259 -7.023 -18.145 1.00 3.80 H new ATOM 0 HB3 ASN A 46 -9.191 -6.167 -17.050 1.00 3.80 H new ATOM 0 HD21 ASN A 46 -7.051 -8.961 -17.275 1.00 3.81 H new ATOM 0 HD22 ASN A 46 -7.322 -7.254 -17.641 1.00 3.81 H new ATOM 1030 N THR B 5 6.237 -9.908 4.508 1.00 2.76 N ATOM 1031 CA THR B 5 6.238 -8.573 3.935 1.00 2.63 C ATOM 1032 C THR B 5 7.674 -8.257 3.629 1.00 2.52 C ATOM 1033 O THR B 5 8.564 -8.871 4.215 1.00 2.57 O ATOM 1034 CB THR B 5 5.706 -7.481 4.893 1.00 2.87 C ATOM 1035 OG1 THR B 5 6.379 -7.551 6.156 1.00 3.17 O ATOM 1036 CG2 THR B 5 4.206 -7.581 5.100 1.00 2.93 C ATOM 0 HA THR B 5 5.581 -8.570 3.065 1.00 2.63 H new ATOM 0 HB THR B 5 5.911 -6.518 4.425 1.00 2.87 H new ATOM 0 HG1 THR B 5 6.666 -8.473 6.323 1.00 3.17 H new ATOM 0 HG21 THR B 5 3.879 -6.794 5.780 1.00 2.93 H new ATOM 0 HG22 THR B 5 3.698 -7.467 4.142 1.00 2.93 H new ATOM 0 HG23 THR B 5 3.962 -8.554 5.527 1.00 2.93 H new ATOM 1044 N LEU B 6 7.941 -7.349 2.719 1.00 2.40 N ATOM 1045 CA LEU B 6 9.335 -7.032 2.457 1.00 2.35 C ATOM 1046 C LEU B 6 9.979 -6.488 3.738 1.00 2.56 C ATOM 1047 O LEU B 6 11.195 -6.539 3.918 1.00 2.56 O ATOM 1048 CB LEU B 6 9.479 -6.099 1.269 1.00 2.33 C ATOM 1049 CG LEU B 6 10.216 -6.714 0.100 1.00 2.21 C ATOM 1050 CD1 LEU B 6 10.337 -5.738 -1.060 1.00 2.35 C ATOM 1051 CD2 LEU B 6 11.572 -7.202 0.556 1.00 2.15 C ATOM 0 H LEU B 6 7.253 -6.836 2.169 1.00 2.40 H new ATOM 0 HA LEU B 6 9.871 -7.939 2.176 1.00 2.35 H new ATOM 0 HB2 LEU B 6 8.487 -5.789 0.940 1.00 2.33 H new ATOM 0 HB3 LEU B 6 10.006 -5.199 1.587 1.00 2.33 H new ATOM 0 HG LEU B 6 9.642 -7.565 -0.266 1.00 2.21 H new ATOM 0 HD11 LEU B 6 10.872 -6.214 -1.882 1.00 2.35 H new ATOM 0 HD12 LEU B 6 9.342 -5.446 -1.395 1.00 2.35 H new ATOM 0 HD13 LEU B 6 10.884 -4.853 -0.735 1.00 2.35 H new ATOM 0 HD21 LEU B 6 12.102 -7.645 -0.287 1.00 2.15 H new ATOM 0 HD22 LEU B 6 12.148 -6.363 0.946 1.00 2.15 H new ATOM 0 HD23 LEU B 6 11.445 -7.950 1.338 1.00 2.15 H new ATOM 1063 N TYR B 7 9.115 -5.993 4.627 1.00 2.79 N ATOM 1064 CA TYR B 7 9.503 -5.482 5.942 1.00 3.08 C ATOM 1065 C TYR B 7 10.087 -6.612 6.801 1.00 3.12 C ATOM 1066 O TYR B 7 11.040 -6.418 7.552 1.00 3.25 O ATOM 1067 CB TYR B 7 8.269 -4.929 6.651 1.00 3.33 C ATOM 1068 CG TYR B 7 8.084 -3.432 6.584 1.00 3.53 C ATOM 1069 CD1 TYR B 7 9.159 -2.549 6.468 1.00 3.59 C ATOM 1070 CD2 TYR B 7 6.807 -2.902 6.679 1.00 3.70 C ATOM 1071 CE1 TYR B 7 8.954 -1.188 6.455 1.00 3.84 C ATOM 1072 CE2 TYR B 7 6.598 -1.540 6.655 1.00 3.93 C ATOM 1073 CZ TYR B 7 7.675 -0.685 6.546 1.00 4.03 C ATOM 1074 OH TYR B 7 7.476 0.676 6.538 1.00 4.28 O ATOM 0 H TYR B 7 8.112 -5.935 4.450 1.00 2.79 H new ATOM 0 HA TYR B 7 10.251 -4.701 5.807 1.00 3.08 H new ATOM 0 HB2 TYR B 7 7.386 -5.404 6.224 1.00 3.33 H new ATOM 0 HB3 TYR B 7 8.314 -5.223 7.700 1.00 3.33 H new ATOM 0 HD1 TYR B 7 10.163 -2.938 6.388 1.00 3.59 H new ATOM 0 HD2 TYR B 7 5.962 -3.567 6.773 1.00 3.70 H new ATOM 0 HE1 TYR B 7 9.795 -0.515 6.374 1.00 3.84 H new ATOM 0 HE2 TYR B 7 5.595 -1.144 6.721 1.00 3.93 H new ATOM 0 HH TYR B 7 6.517 0.867 6.608 1.00 4.28 H new ATOM 1084 N ASP B 8 9.491 -7.793 6.650 1.00 3.03 N ATOM 1085 CA ASP B 8 9.861 -9.000 7.394 1.00 3.14 C ATOM 1086 C ASP B 8 11.266 -9.423 7.018 1.00 2.96 C ATOM 1087 O ASP B 8 12.088 -9.746 7.879 1.00 3.10 O ATOM 1088 CB ASP B 8 8.860 -10.131 7.085 1.00 3.13 C ATOM 1089 CG ASP B 8 7.633 -10.128 7.979 1.00 3.41 C ATOM 1090 OD1 ASP B 8 7.767 -10.493 9.171 1.00 3.77 O ATOM 1091 OD2 ASP B 8 6.548 -9.732 7.506 1.00 3.29 O ATOM 0 H ASP B 8 8.723 -7.943 5.996 1.00 3.03 H new ATOM 0 HA ASP B 8 9.832 -8.789 8.463 1.00 3.14 H new ATOM 0 HB2 ASP B 8 8.541 -10.047 6.046 1.00 3.13 H new ATOM 0 HB3 ASP B 8 9.368 -11.090 7.185 1.00 3.13 H new ATOM 1096 N VAL B 9 11.540 -9.398 5.721 1.00 2.68 N ATOM 1097 CA VAL B 9 12.842 -9.765 5.206 1.00 2.52 C ATOM 1098 C VAL B 9 13.857 -8.736 5.646 1.00 2.58 C ATOM 1099 O VAL B 9 14.957 -9.059 6.074 1.00 2.60 O ATOM 1100 CB VAL B 9 12.825 -9.840 3.672 1.00 2.28 C ATOM 1101 CG1 VAL B 9 14.210 -10.107 3.136 1.00 2.17 C ATOM 1102 CG2 VAL B 9 11.857 -10.904 3.195 1.00 2.28 C ATOM 0 H VAL B 9 10.868 -9.124 5.004 1.00 2.68 H new ATOM 0 HA VAL B 9 13.107 -10.748 5.596 1.00 2.52 H new ATOM 0 HB VAL B 9 12.488 -8.876 3.290 1.00 2.28 H new ATOM 0 HG11 VAL B 9 14.176 -10.156 2.048 1.00 2.17 H new ATOM 0 HG12 VAL B 9 14.880 -9.303 3.442 1.00 2.17 H new ATOM 0 HG13 VAL B 9 14.577 -11.055 3.531 1.00 2.17 H new ATOM 0 HG21 VAL B 9 11.862 -10.939 2.106 1.00 2.28 H new ATOM 0 HG22 VAL B 9 12.159 -11.874 3.590 1.00 2.28 H new ATOM 0 HG23 VAL B 9 10.853 -10.666 3.546 1.00 2.28 H new ATOM 1112 N ALA B 10 13.440 -7.490 5.542 1.00 2.67 N ATOM 1113 CA ALA B 10 14.262 -6.350 5.919 1.00 2.84 C ATOM 1114 C ALA B 10 14.687 -6.439 7.374 1.00 3.09 C ATOM 1115 O ALA B 10 15.866 -6.296 7.701 1.00 3.13 O ATOM 1116 CB ALA B 10 13.464 -5.088 5.668 1.00 2.99 C ATOM 0 H ALA B 10 12.517 -7.235 5.192 1.00 2.67 H new ATOM 0 HA ALA B 10 15.173 -6.340 5.321 1.00 2.84 H new ATOM 0 HB1 ALA B 10 14.061 -4.219 5.944 1.00 2.99 H new ATOM 0 HB2 ALA B 10 13.202 -5.027 4.612 1.00 2.99 H new ATOM 0 HB3 ALA B 10 12.554 -5.108 6.267 1.00 2.99 H new ATOM 1122 N GLU B 11 13.728 -6.732 8.232 1.00 3.27 N ATOM 1123 CA GLU B 11 13.984 -6.839 9.657 1.00 3.56 C ATOM 1124 C GLU B 11 14.920 -8.002 9.919 1.00 3.49 C ATOM 1125 O GLU B 11 15.912 -7.876 10.638 1.00 3.61 O ATOM 1126 CB GLU B 11 12.682 -7.025 10.439 1.00 3.79 C ATOM 1127 CG GLU B 11 12.014 -5.724 10.848 1.00 4.20 C ATOM 1128 CD GLU B 11 11.367 -5.820 12.213 1.00 4.71 C ATOM 1129 OE1 GLU B 11 10.245 -6.356 12.308 1.00 5.21 O ATOM 1130 OE2 GLU B 11 11.986 -5.368 13.202 1.00 4.85 O ATOM 0 H GLU B 11 12.758 -6.901 7.965 1.00 3.27 H new ATOM 0 HA GLU B 11 14.449 -5.913 9.995 1.00 3.56 H new ATOM 0 HB2 GLU B 11 11.986 -7.604 9.832 1.00 3.79 H new ATOM 0 HB3 GLU B 11 12.889 -7.612 11.334 1.00 3.79 H new ATOM 0 HG2 GLU B 11 12.754 -4.923 10.854 1.00 4.20 H new ATOM 0 HG3 GLU B 11 11.260 -5.456 10.108 1.00 4.20 H new ATOM 1137 N TYR B 12 14.573 -9.136 9.338 1.00 3.31 N ATOM 1138 CA TYR B 12 15.352 -10.353 9.467 1.00 3.27 C ATOM 1139 C TYR B 12 16.765 -10.172 8.902 1.00 3.07 C ATOM 1140 O TYR B 12 17.709 -10.816 9.362 1.00 3.12 O ATOM 1141 CB TYR B 12 14.629 -11.489 8.744 1.00 3.15 C ATOM 1142 CG TYR B 12 15.270 -12.834 8.921 1.00 3.21 C ATOM 1143 CD1 TYR B 12 15.429 -13.393 10.177 1.00 3.52 C ATOM 1144 CD2 TYR B 12 15.718 -13.539 7.823 1.00 3.01 C ATOM 1145 CE1 TYR B 12 16.025 -14.625 10.334 1.00 3.62 C ATOM 1146 CE2 TYR B 12 16.311 -14.773 7.960 1.00 3.12 C ATOM 1147 CZ TYR B 12 16.464 -15.317 9.225 1.00 3.42 C ATOM 1148 OH TYR B 12 17.056 -16.548 9.387 1.00 3.57 O ATOM 0 H TYR B 12 13.739 -9.239 8.761 1.00 3.31 H new ATOM 0 HA TYR B 12 15.452 -10.596 10.525 1.00 3.27 H new ATOM 0 HB2 TYR B 12 13.601 -11.538 9.104 1.00 3.15 H new ATOM 0 HB3 TYR B 12 14.584 -11.257 7.680 1.00 3.15 H new ATOM 0 HD1 TYR B 12 15.081 -12.856 11.047 1.00 3.52 H new ATOM 0 HD2 TYR B 12 15.601 -13.114 6.837 1.00 3.01 H new ATOM 0 HE1 TYR B 12 16.148 -15.047 11.321 1.00 3.62 H new ATOM 0 HE2 TYR B 12 16.654 -15.313 7.090 1.00 3.12 H new ATOM 0 HH TYR B 12 17.883 -16.585 8.863 1.00 3.57 H new ATOM 1158 N ALA B 13 16.915 -9.286 7.919 1.00 2.88 N ATOM 1159 CA ALA B 13 18.218 -9.049 7.315 1.00 2.72 C ATOM 1160 C ALA B 13 18.998 -8.040 8.157 1.00 2.94 C ATOM 1161 O ALA B 13 20.235 -8.016 8.159 1.00 2.90 O ATOM 1162 CB ALA B 13 18.041 -8.548 5.899 1.00 2.52 C ATOM 0 H ALA B 13 16.156 -8.727 7.529 1.00 2.88 H new ATOM 0 HA ALA B 13 18.782 -9.981 7.282 1.00 2.72 H new ATOM 0 HB1 ALA B 13 19.019 -8.372 5.451 1.00 2.52 H new ATOM 0 HB2 ALA B 13 17.502 -9.293 5.314 1.00 2.52 H new ATOM 0 HB3 ALA B 13 17.474 -7.617 5.911 1.00 2.52 H new ATOM 1168 N GLY B 14 18.250 -7.198 8.871 1.00 3.18 N ATOM 1169 CA GLY B 14 18.849 -6.201 9.740 1.00 3.46 C ATOM 1170 C GLY B 14 19.130 -4.917 8.991 1.00 3.50 C ATOM 1171 O GLY B 14 20.067 -4.180 9.300 1.00 3.66 O ATOM 0 H GLY B 14 17.230 -7.191 8.860 1.00 3.18 H new ATOM 0 HA2 GLY B 14 18.182 -5.997 10.578 1.00 3.46 H new ATOM 0 HA3 GLY B 14 19.777 -6.591 10.159 1.00 3.46 H new ATOM 1175 N VAL B 15 18.294 -4.674 7.997 1.00 3.38 N ATOM 1176 CA VAL B 15 18.429 -3.535 7.088 1.00 3.45 C ATOM 1177 C VAL B 15 17.065 -2.924 6.776 1.00 3.53 C ATOM 1178 O VAL B 15 16.049 -3.620 6.850 1.00 3.41 O ATOM 1179 CB VAL B 15 19.145 -3.987 5.798 1.00 3.19 C ATOM 1180 CG1 VAL B 15 20.601 -4.329 6.085 1.00 3.17 C ATOM 1181 CG2 VAL B 15 18.452 -5.201 5.248 1.00 2.87 C ATOM 0 H VAL B 15 17.490 -5.266 7.791 1.00 3.38 H new ATOM 0 HA VAL B 15 19.029 -2.763 7.570 1.00 3.45 H new ATOM 0 HB VAL B 15 19.111 -3.173 5.074 1.00 3.19 H new ATOM 0 HG11 VAL B 15 21.089 -4.646 5.163 1.00 3.17 H new ATOM 0 HG12 VAL B 15 21.110 -3.450 6.482 1.00 3.17 H new ATOM 0 HG13 VAL B 15 20.648 -5.136 6.816 1.00 3.17 H new ATOM 0 HG21 VAL B 15 18.954 -5.525 4.336 1.00 2.87 H new ATOM 0 HG22 VAL B 15 18.485 -6.004 5.985 1.00 2.87 H new ATOM 0 HG23 VAL B 15 17.414 -4.957 5.023 1.00 2.87 H new ATOM 1191 N SER B 16 17.031 -1.619 6.510 1.00 3.79 N ATOM 1192 CA SER B 16 15.780 -0.919 6.180 1.00 3.90 C ATOM 1193 C SER B 16 15.016 -1.647 5.120 1.00 3.60 C ATOM 1194 O SER B 16 15.550 -2.498 4.403 1.00 3.35 O ATOM 1195 CB SER B 16 16.090 0.505 5.724 1.00 4.20 C ATOM 1196 OG SER B 16 17.071 1.046 6.576 1.00 4.38 O ATOM 0 H SER B 16 17.856 -1.019 6.515 1.00 3.79 H new ATOM 0 HA SER B 16 15.159 -0.885 7.075 1.00 3.90 H new ATOM 0 HB2 SER B 16 16.444 0.503 4.693 1.00 4.20 H new ATOM 0 HB3 SER B 16 15.187 1.116 5.751 1.00 4.20 H new ATOM 0 HG SER B 16 17.281 1.961 6.294 1.00 4.38 H new ATOM 1202 N TYR B 17 13.746 -1.321 5.036 1.00 3.62 N ATOM 1203 CA TYR B 17 12.893 -1.962 4.065 1.00 3.38 C ATOM 1204 C TYR B 17 13.499 -1.818 2.685 1.00 3.32 C ATOM 1205 O TYR B 17 14.088 -2.775 2.218 1.00 3.10 O ATOM 1206 CB TYR B 17 11.543 -1.277 4.152 1.00 3.51 C ATOM 1207 CG TYR B 17 10.492 -1.761 3.215 1.00 3.30 C ATOM 1208 CD1 TYR B 17 10.047 -3.073 3.287 1.00 3.03 C ATOM 1209 CD2 TYR B 17 9.889 -0.910 2.306 1.00 3.42 C ATOM 1210 CE1 TYR B 17 9.023 -3.530 2.496 1.00 2.87 C ATOM 1211 CE2 TYR B 17 8.863 -1.369 1.493 1.00 3.26 C ATOM 1212 CZ TYR B 17 8.432 -2.690 1.591 1.00 2.94 C ATOM 1213 OH TYR B 17 7.412 -3.165 0.786 1.00 2.85 O ATOM 0 H TYR B 17 13.286 -0.624 5.622 1.00 3.62 H new ATOM 0 HA TYR B 17 12.784 -3.029 4.260 1.00 3.38 H new ATOM 0 HB2 TYR B 17 11.169 -1.387 5.170 1.00 3.51 H new ATOM 0 HB3 TYR B 17 11.689 -0.211 3.979 1.00 3.51 H new ATOM 0 HD1 TYR B 17 10.518 -3.751 3.983 1.00 3.03 H new ATOM 0 HD2 TYR B 17 10.218 0.116 2.229 1.00 3.42 H new ATOM 0 HE1 TYR B 17 8.684 -4.551 2.587 1.00 2.87 H new ATOM 0 HE2 TYR B 17 8.398 -0.701 0.783 1.00 3.26 H new ATOM 0 HH TYR B 17 7.097 -2.446 0.199 1.00 2.85 H new ATOM 1223 N GLN B 18 13.530 -0.587 2.130 1.00 3.58 N ATOM 1224 CA GLN B 18 14.148 -0.277 0.831 1.00 3.64 C ATOM 1225 C GLN B 18 15.605 -0.564 0.824 1.00 3.63 C ATOM 1226 O GLN B 18 16.230 -0.425 -0.214 1.00 3.77 O ATOM 1227 CB GLN B 18 13.931 1.109 0.288 1.00 3.96 C ATOM 1228 CG GLN B 18 13.771 2.201 1.396 1.00 4.35 C ATOM 1229 CD GLN B 18 14.320 3.598 1.002 1.00 4.69 C ATOM 1230 OE1 GLN B 18 14.871 4.362 1.814 1.00 5.01 O ATOM 1231 NE2 GLN B 18 14.158 3.945 -0.244 1.00 5.04 N ATOM 0 H GLN B 18 13.119 0.229 2.583 1.00 3.58 H new ATOM 0 HA GLN B 18 13.608 -0.947 0.162 1.00 3.64 H new ATOM 0 HB2 GLN B 18 14.772 1.374 -0.352 1.00 3.96 H new ATOM 0 HB3 GLN B 18 13.040 1.108 -0.340 1.00 3.96 H new ATOM 0 HG2 GLN B 18 12.714 2.296 1.645 1.00 4.35 H new ATOM 0 HG3 GLN B 18 14.282 1.864 2.298 1.00 4.35 H new ATOM 0 HE21 GLN B 18 13.704 3.306 -0.896 1.00 5.04 H new ATOM 0 HE22 GLN B 18 14.485 4.856 -0.566 1.00 5.04 H new ATOM 1240 N THR B 19 16.164 -1.025 1.967 1.00 3.52 N ATOM 1241 CA THR B 19 17.542 -1.450 1.944 1.00 3.47 C ATOM 1242 C THR B 19 17.492 -2.665 1.032 1.00 3.18 C ATOM 1243 O THR B 19 18.213 -2.718 0.058 1.00 3.24 O ATOM 1244 CB THR B 19 18.281 -1.971 3.244 1.00 3.43 C ATOM 1245 OG1 THR B 19 18.315 -1.059 4.339 1.00 3.78 O ATOM 1246 CG2 THR B 19 19.726 -2.333 2.879 1.00 3.34 C ATOM 0 H THR B 19 15.691 -1.103 2.867 1.00 3.52 H new ATOM 0 HA THR B 19 18.104 -0.552 1.689 1.00 3.47 H new ATOM 0 HB THR B 19 17.698 -2.827 3.584 1.00 3.43 H new ATOM 0 HG1 THR B 19 19.233 -0.983 4.673 1.00 3.78 H new ATOM 0 HG21 THR B 19 20.246 -2.693 3.767 1.00 3.34 H new ATOM 0 HG22 THR B 19 19.724 -3.113 2.118 1.00 3.34 H new ATOM 0 HG23 THR B 19 20.236 -1.450 2.493 1.00 3.34 H new ATOM 1254 N VAL B 20 16.662 -3.682 1.471 1.00 2.93 N ATOM 1255 CA VAL B 20 16.381 -4.938 0.701 1.00 2.66 C ATOM 1256 C VAL B 20 15.389 -4.742 -0.442 1.00 2.69 C ATOM 1257 O VAL B 20 15.472 -5.431 -1.447 1.00 2.62 O ATOM 1258 CB VAL B 20 15.935 -6.166 1.586 1.00 2.44 C ATOM 1259 CG1 VAL B 20 16.106 -5.790 3.006 1.00 2.57 C ATOM 1260 CG2 VAL B 20 14.505 -6.715 1.333 1.00 2.33 C ATOM 0 H VAL B 20 16.175 -3.645 2.367 1.00 2.93 H new ATOM 0 HA VAL B 20 17.354 -5.183 0.276 1.00 2.66 H new ATOM 0 HB VAL B 20 16.576 -6.998 1.296 1.00 2.44 H new ATOM 0 HG11 VAL B 20 15.804 -6.622 3.642 1.00 2.57 H new ATOM 0 HG12 VAL B 20 17.152 -5.549 3.195 1.00 2.57 H new ATOM 0 HG13 VAL B 20 15.488 -4.921 3.229 1.00 2.57 H new ATOM 0 HG21 VAL B 20 14.315 -7.556 2.000 1.00 2.33 H new ATOM 0 HG22 VAL B 20 13.774 -5.929 1.523 1.00 2.33 H new ATOM 0 HG23 VAL B 20 14.420 -7.046 0.298 1.00 2.33 H new ATOM 1270 N SER B 21 14.398 -3.866 -0.273 1.00 2.83 N ATOM 1271 CA SER B 21 13.417 -3.592 -1.344 1.00 2.87 C ATOM 1272 C SER B 21 14.088 -3.065 -2.600 1.00 3.09 C ATOM 1273 O SER B 21 13.676 -3.388 -3.703 1.00 3.10 O ATOM 1274 CB SER B 21 12.385 -2.591 -0.898 1.00 3.04 C ATOM 1275 OG SER B 21 11.569 -3.147 0.100 1.00 3.23 O ATOM 0 H SER B 21 14.247 -3.334 0.584 1.00 2.83 H new ATOM 0 HA SER B 21 12.934 -4.543 -1.567 1.00 2.87 H new ATOM 0 HB2 SER B 21 12.877 -1.695 -0.518 1.00 3.04 H new ATOM 0 HB3 SER B 21 11.775 -2.284 -1.747 1.00 3.04 H new ATOM 0 HG SER B 21 11.048 -2.437 0.530 1.00 3.23 H new ATOM 1281 N ARG B 22 15.113 -2.253 -2.422 1.00 3.32 N ATOM 1282 CA ARG B 22 15.851 -1.731 -3.552 1.00 3.59 C ATOM 1283 C ARG B 22 16.547 -2.905 -4.208 1.00 3.45 C ATOM 1284 O ARG B 22 16.749 -2.935 -5.415 1.00 3.63 O ATOM 1285 CB ARG B 22 16.835 -0.653 -3.086 1.00 3.86 C ATOM 1286 CG ARG B 22 18.207 -0.746 -3.719 1.00 4.07 C ATOM 1287 CD ARG B 22 19.294 -0.241 -2.780 1.00 4.20 C ATOM 1288 NE ARG B 22 18.983 1.069 -2.208 1.00 4.64 N ATOM 1289 CZ ARG B 22 19.904 1.971 -1.861 1.00 4.85 C ATOM 1290 NH1 ARG B 22 21.193 1.761 -2.126 1.00 4.70 N ATOM 1291 NH2 ARG B 22 19.526 3.101 -1.276 1.00 5.40 N ATOM 0 H ARG B 22 15.451 -1.943 -1.511 1.00 3.32 H new ATOM 0 HA ARG B 22 15.193 -1.250 -4.276 1.00 3.59 H new ATOM 0 HB2 ARG B 22 16.412 0.327 -3.305 1.00 3.86 H new ATOM 0 HB3 ARG B 22 16.942 -0.719 -2.003 1.00 3.86 H new ATOM 0 HG2 ARG B 22 18.413 -1.781 -3.991 1.00 4.07 H new ATOM 0 HG3 ARG B 22 18.223 -0.165 -4.641 1.00 4.07 H new ATOM 0 HD2 ARG B 22 19.435 -0.961 -1.974 1.00 4.20 H new ATOM 0 HD3 ARG B 22 20.238 -0.181 -3.322 1.00 4.20 H new ATOM 0 HE ARG B 22 18.002 1.308 -2.065 1.00 4.64 H new ATOM 0 HH11 ARG B 22 21.484 0.905 -2.598 1.00 4.70 H new ATOM 0 HH12 ARG B 22 21.889 2.456 -1.857 1.00 4.70 H new ATOM 0 HH21 ARG B 22 18.538 3.275 -1.094 1.00 5.40 H new ATOM 0 HH22 ARG B 22 20.224 3.795 -1.008 1.00 5.40 H new ATOM 1305 N VAL B 23 16.866 -3.888 -3.376 1.00 3.17 N ATOM 1306 CA VAL B 23 17.480 -5.110 -3.825 1.00 3.05 C ATOM 1307 C VAL B 23 16.483 -5.865 -4.713 1.00 3.00 C ATOM 1308 O VAL B 23 16.779 -6.242 -5.847 1.00 3.18 O ATOM 1309 CB VAL B 23 17.882 -5.981 -2.618 1.00 2.77 C ATOM 1310 CG1 VAL B 23 18.395 -7.340 -3.057 1.00 2.66 C ATOM 1311 CG2 VAL B 23 18.905 -5.255 -1.748 1.00 2.87 C ATOM 0 H VAL B 23 16.702 -3.851 -2.370 1.00 3.17 H new ATOM 0 HA VAL B 23 18.381 -4.880 -4.394 1.00 3.05 H new ATOM 0 HB VAL B 23 16.989 -6.154 -2.018 1.00 2.77 H new ATOM 0 HG11 VAL B 23 18.669 -7.926 -2.180 1.00 2.66 H new ATOM 0 HG12 VAL B 23 17.615 -7.861 -3.613 1.00 2.66 H new ATOM 0 HG13 VAL B 23 19.270 -7.210 -3.694 1.00 2.66 H new ATOM 0 HG21 VAL B 23 19.176 -5.886 -0.902 1.00 2.87 H new ATOM 0 HG22 VAL B 23 19.795 -5.037 -2.338 1.00 2.87 H new ATOM 0 HG23 VAL B 23 18.475 -4.322 -1.382 1.00 2.87 H new ATOM 1321 N VAL B 24 15.281 -6.041 -4.169 1.00 2.81 N ATOM 1322 CA VAL B 24 14.177 -6.714 -4.854 1.00 2.77 C ATOM 1323 C VAL B 24 13.660 -5.896 -6.048 1.00 3.04 C ATOM 1324 O VAL B 24 13.084 -6.444 -6.986 1.00 3.12 O ATOM 1325 CB VAL B 24 13.024 -7.013 -3.855 1.00 2.53 C ATOM 1326 CG1 VAL B 24 11.826 -7.654 -4.546 1.00 2.54 C ATOM 1327 CG2 VAL B 24 13.523 -7.906 -2.720 1.00 2.32 C ATOM 0 H VAL B 24 15.042 -5.718 -3.231 1.00 2.81 H new ATOM 0 HA VAL B 24 14.558 -7.656 -5.247 1.00 2.77 H new ATOM 0 HB VAL B 24 12.693 -6.060 -3.441 1.00 2.53 H new ATOM 0 HG11 VAL B 24 11.043 -7.847 -3.813 1.00 2.54 H new ATOM 0 HG12 VAL B 24 11.446 -6.981 -5.314 1.00 2.54 H new ATOM 0 HG13 VAL B 24 12.131 -8.594 -5.006 1.00 2.54 H new ATOM 0 HG21 VAL B 24 12.705 -8.107 -2.028 1.00 2.32 H new ATOM 0 HG22 VAL B 24 13.890 -8.846 -3.131 1.00 2.32 H new ATOM 0 HG23 VAL B 24 14.331 -7.403 -2.189 1.00 2.32 H new ATOM 1480 N ARG B 35 23.342 -7.706 0.271 1.00 2.50 N ATOM 1481 CA ARG B 35 22.580 -8.522 -0.670 1.00 2.44 C ATOM 1482 C ARG B 35 22.444 -9.940 -0.145 1.00 2.25 C ATOM 1483 O ARG B 35 21.391 -10.560 -0.270 1.00 2.20 O ATOM 1484 CB ARG B 35 23.253 -8.555 -2.038 1.00 2.67 C ATOM 1485 CG ARG B 35 23.286 -7.212 -2.741 1.00 2.98 C ATOM 1486 CD ARG B 35 23.864 -7.340 -4.140 1.00 3.19 C ATOM 1487 NE ARG B 35 24.964 -8.309 -4.191 1.00 3.34 N ATOM 1488 CZ ARG B 35 26.205 -8.021 -4.589 1.00 3.60 C ATOM 1489 NH1 ARG B 35 26.530 -6.780 -4.940 1.00 3.81 N ATOM 1490 NH2 ARG B 35 27.125 -8.980 -4.622 1.00 3.91 N ATOM 0 HA ARG B 35 21.592 -8.073 -0.775 1.00 2.44 H new ATOM 0 HB2 ARG B 35 24.274 -8.917 -1.921 1.00 2.67 H new ATOM 0 HB3 ARG B 35 22.731 -9.272 -2.671 1.00 2.67 H new ATOM 0 HG2 ARG B 35 22.277 -6.803 -2.797 1.00 2.98 H new ATOM 0 HG3 ARG B 35 23.883 -6.509 -2.160 1.00 2.98 H new ATOM 0 HD2 ARG B 35 23.078 -7.646 -4.831 1.00 3.19 H new ATOM 0 HD3 ARG B 35 24.222 -6.367 -4.475 1.00 3.19 H new ATOM 0 HE ARG B 35 24.767 -9.267 -3.903 1.00 3.34 H new ATOM 0 HH11 ARG B 35 25.829 -6.040 -4.906 1.00 3.81 H new ATOM 0 HH12 ARG B 35 27.481 -6.568 -5.243 1.00 3.81 H new ATOM 0 HH21 ARG B 35 26.881 -9.931 -4.344 1.00 3.91 H new ATOM 0 HH22 ARG B 35 28.075 -8.765 -4.925 1.00 3.91 H new ATOM 1504 N GLU B 36 23.513 -10.428 0.464 1.00 2.21 N ATOM 1505 CA GLU B 36 23.538 -11.772 1.016 1.00 2.13 C ATOM 1506 C GLU B 36 22.580 -11.865 2.188 1.00 2.03 C ATOM 1507 O GLU B 36 21.922 -12.876 2.383 1.00 2.06 O ATOM 1508 CB GLU B 36 24.949 -12.153 1.480 1.00 2.14 C ATOM 1509 CG GLU B 36 26.060 -11.755 0.518 1.00 2.40 C ATOM 1510 CD GLU B 36 27.440 -12.039 1.088 1.00 2.61 C ATOM 1511 OE1 GLU B 36 27.589 -12.017 2.327 1.00 2.82 O ATOM 1512 OE2 GLU B 36 28.381 -12.286 0.303 1.00 2.94 O ATOM 0 H GLU B 36 24.381 -9.908 0.589 1.00 2.21 H new ATOM 0 HA GLU B 36 23.232 -12.465 0.232 1.00 2.13 H new ATOM 0 HB2 GLU B 36 25.138 -11.686 2.447 1.00 2.14 H new ATOM 0 HB3 GLU B 36 24.988 -13.231 1.634 1.00 2.14 H new ATOM 0 HG2 GLU B 36 25.938 -12.296 -0.420 1.00 2.40 H new ATOM 0 HG3 GLU B 36 25.975 -10.693 0.287 1.00 2.40 H new ATOM 1519 N LYS B 37 22.503 -10.787 2.955 1.00 2.03 N ATOM 1520 CA LYS B 37 21.635 -10.728 4.122 1.00 2.06 C ATOM 1521 C LYS B 37 20.168 -10.659 3.718 1.00 2.07 C ATOM 1522 O LYS B 37 19.337 -11.380 4.263 1.00 2.14 O ATOM 1523 CB LYS B 37 21.990 -9.519 4.992 1.00 2.19 C ATOM 1524 CG LYS B 37 23.057 -9.808 6.036 1.00 2.53 C ATOM 1525 CD LYS B 37 24.048 -8.659 6.165 1.00 2.52 C ATOM 1526 CE LYS B 37 23.373 -7.365 6.593 1.00 2.77 C ATOM 1527 NZ LYS B 37 22.916 -7.411 8.012 1.00 3.10 N ATOM 0 H LYS B 37 23.037 -9.934 2.788 1.00 2.03 H new ATOM 0 HA LYS B 37 21.790 -11.642 4.696 1.00 2.06 H new ATOM 0 HB2 LYS B 37 22.334 -8.709 4.349 1.00 2.19 H new ATOM 0 HB3 LYS B 37 21.089 -9.167 5.494 1.00 2.19 H new ATOM 0 HG2 LYS B 37 22.582 -9.989 7.000 1.00 2.53 H new ATOM 0 HG3 LYS B 37 23.591 -10.720 5.768 1.00 2.53 H new ATOM 0 HD2 LYS B 37 24.816 -8.924 6.891 1.00 2.52 H new ATOM 0 HD3 LYS B 37 24.551 -8.506 5.210 1.00 2.52 H new ATOM 0 HE2 LYS B 37 24.067 -6.535 6.463 1.00 2.77 H new ATOM 0 HE3 LYS B 37 22.519 -7.171 5.944 1.00 2.77 H new ATOM 0 HZ1 LYS B 37 22.877 -6.445 8.396 1.00 3.10 H new ATOM 0 HZ2 LYS B 37 21.970 -7.840 8.058 1.00 3.10 H new ATOM 0 HZ3 LYS B 37 23.582 -7.980 8.573 1.00 3.10 H new ATOM 1541 N VAL B 38 19.853 -9.795 2.760 1.00 2.07 N ATOM 1542 CA VAL B 38 18.479 -9.642 2.299 1.00 2.08 C ATOM 1543 C VAL B 38 18.013 -10.898 1.558 1.00 2.04 C ATOM 1544 O VAL B 38 16.931 -11.414 1.837 1.00 2.07 O ATOM 1545 CB VAL B 38 18.327 -8.387 1.420 1.00 2.17 C ATOM 1546 CG1 VAL B 38 19.081 -7.221 2.037 1.00 2.33 C ATOM 1547 CG2 VAL B 38 18.798 -8.634 0.009 1.00 2.21 C ATOM 0 H VAL B 38 20.528 -9.192 2.289 1.00 2.07 H new ATOM 0 HA VAL B 38 17.841 -9.511 3.173 1.00 2.08 H new ATOM 0 HB VAL B 38 17.266 -8.140 1.372 1.00 2.17 H new ATOM 0 HG11 VAL B 38 18.966 -6.339 1.407 1.00 2.33 H new ATOM 0 HG12 VAL B 38 18.680 -7.013 3.029 1.00 2.33 H new ATOM 0 HG13 VAL B 38 20.138 -7.474 2.119 1.00 2.33 H new ATOM 0 HG21 VAL B 38 18.675 -7.725 -0.580 1.00 2.21 H new ATOM 0 HG22 VAL B 38 19.850 -8.919 0.021 1.00 2.21 H new ATOM 0 HG23 VAL B 38 18.210 -9.437 -0.436 1.00 2.21 H new ATOM 1557 N GLU B 39 18.838 -11.391 0.629 1.00 2.06 N ATOM 1558 CA GLU B 39 18.514 -12.599 -0.118 1.00 2.17 C ATOM 1559 C GLU B 39 18.401 -13.763 0.846 1.00 2.25 C ATOM 1560 O GLU B 39 17.550 -14.630 0.673 1.00 2.39 O ATOM 1561 CB GLU B 39 19.540 -12.894 -1.222 1.00 2.31 C ATOM 1562 CG GLU B 39 19.100 -12.387 -2.594 1.00 2.51 C ATOM 1563 CD GLU B 39 19.797 -13.081 -3.758 1.00 2.75 C ATOM 1564 OE1 GLU B 39 19.462 -14.252 -4.046 1.00 2.96 O ATOM 1565 OE2 GLU B 39 20.705 -12.469 -4.371 1.00 3.00 O ATOM 0 H GLU B 39 19.733 -10.969 0.380 1.00 2.06 H new ATOM 0 HA GLU B 39 17.559 -12.446 -0.621 1.00 2.17 H new ATOM 0 HB2 GLU B 39 20.492 -12.434 -0.958 1.00 2.31 H new ATOM 0 HB3 GLU B 39 19.710 -13.969 -1.275 1.00 2.31 H new ATOM 0 HG2 GLU B 39 18.023 -12.524 -2.694 1.00 2.51 H new ATOM 0 HG3 GLU B 39 19.292 -11.316 -2.654 1.00 2.51 H new ATOM 1572 N ALA B 40 19.256 -13.780 1.871 1.00 2.22 N ATOM 1573 CA ALA B 40 19.171 -14.831 2.872 1.00 2.38 C ATOM 1574 C ALA B 40 17.852 -14.698 3.594 1.00 2.45 C ATOM 1575 O ALA B 40 17.050 -15.619 3.593 1.00 2.65 O ATOM 1576 CB ALA B 40 20.302 -14.764 3.887 1.00 2.37 C ATOM 0 H ALA B 40 19.995 -13.094 2.023 1.00 2.22 H new ATOM 0 HA ALA B 40 19.251 -15.790 2.360 1.00 2.38 H new ATOM 0 HB1 ALA B 40 20.190 -15.571 4.611 1.00 2.37 H new ATOM 0 HB2 ALA B 40 21.258 -14.867 3.374 1.00 2.37 H new ATOM 0 HB3 ALA B 40 20.270 -13.805 4.405 1.00 2.37 H new ATOM 1582 N ALA B 41 17.610 -13.514 4.151 1.00 2.34 N ATOM 1583 CA ALA B 41 16.395 -13.245 4.893 1.00 2.45 C ATOM 1584 C ALA B 41 15.134 -13.653 4.144 1.00 2.47 C ATOM 1585 O ALA B 41 14.301 -14.375 4.683 1.00 2.68 O ATOM 1586 CB ALA B 41 16.334 -11.777 5.222 1.00 2.39 C ATOM 0 H ALA B 41 18.251 -12.722 4.098 1.00 2.34 H new ATOM 0 HA ALA B 41 16.430 -13.847 5.801 1.00 2.45 H new ATOM 0 HB1 ALA B 41 15.422 -11.567 5.781 1.00 2.39 H new ATOM 0 HB2 ALA B 41 17.200 -11.503 5.825 1.00 2.39 H new ATOM 0 HB3 ALA B 41 16.336 -11.197 4.299 1.00 2.39 H new ATOM 1592 N MET B 42 15.001 -13.217 2.902 1.00 2.31 N ATOM 1593 CA MET B 42 13.827 -13.559 2.114 1.00 2.35 C ATOM 1594 C MET B 42 13.775 -15.060 1.864 1.00 2.59 C ATOM 1595 O MET B 42 12.703 -15.644 1.797 1.00 2.74 O ATOM 1596 CB MET B 42 13.779 -12.789 0.791 1.00 2.21 C ATOM 1597 CG MET B 42 15.007 -12.953 -0.068 1.00 2.23 C ATOM 1598 SD MET B 42 15.033 -11.795 -1.440 1.00 2.21 S ATOM 1599 CE MET B 42 14.995 -10.270 -0.514 1.00 2.06 C ATOM 0 H MET B 42 15.684 -12.631 2.421 1.00 2.31 H new ATOM 0 HA MET B 42 12.949 -13.265 2.690 1.00 2.35 H new ATOM 0 HB2 MET B 42 12.907 -13.117 0.225 1.00 2.21 H new ATOM 0 HB3 MET B 42 13.639 -11.730 1.006 1.00 2.21 H new ATOM 0 HG2 MET B 42 15.898 -12.810 0.543 1.00 2.23 H new ATOM 0 HG3 MET B 42 15.045 -13.972 -0.454 1.00 2.23 H new ATOM 0 HE1 MET B 42 15.389 -9.461 -1.129 1.00 2.06 H new ATOM 0 HE2 MET B 42 13.968 -10.042 -0.230 1.00 2.06 H new ATOM 0 HE3 MET B 42 15.605 -10.374 0.383 1.00 2.06 H new ATOM 1609 N ALA B 43 14.944 -15.680 1.744 1.00 2.65 N ATOM 1610 CA ALA B 43 15.023 -17.110 1.464 1.00 2.94 C ATOM 1611 C ALA B 43 14.612 -17.929 2.678 1.00 3.17 C ATOM 1612 O ALA B 43 13.855 -18.892 2.566 1.00 3.43 O ATOM 1613 CB ALA B 43 16.422 -17.496 1.010 1.00 2.97 C ATOM 0 H ALA B 43 15.848 -15.217 1.836 1.00 2.65 H new ATOM 0 HA ALA B 43 14.326 -17.329 0.655 1.00 2.94 H new ATOM 0 HB1 ALA B 43 16.456 -18.566 0.807 1.00 2.97 H new ATOM 0 HB2 ALA B 43 16.675 -16.947 0.103 1.00 2.97 H new ATOM 0 HB3 ALA B 43 17.139 -17.252 1.794 1.00 2.97 H new ATOM 1619 N GLU B 44 15.116 -17.530 3.838 1.00 3.13 N ATOM 1620 CA GLU B 44 14.824 -18.224 5.084 1.00 3.41 C ATOM 1621 C GLU B 44 13.369 -18.037 5.466 1.00 3.51 C ATOM 1622 O GLU B 44 12.694 -18.979 5.883 1.00 3.81 O ATOM 1623 CB GLU B 44 15.717 -17.704 6.206 1.00 3.38 C ATOM 1624 CG GLU B 44 17.132 -17.396 5.764 1.00 3.23 C ATOM 1625 CD GLU B 44 18.204 -17.993 6.657 1.00 3.42 C ATOM 1626 OE1 GLU B 44 18.552 -19.177 6.459 1.00 3.57 O ATOM 1627 OE2 GLU B 44 18.682 -17.295 7.575 1.00 3.67 O ATOM 0 H GLU B 44 15.733 -16.724 3.942 1.00 3.13 H new ATOM 0 HA GLU B 44 15.020 -19.286 4.935 1.00 3.41 H new ATOM 0 HB2 GLU B 44 15.272 -16.801 6.624 1.00 3.38 H new ATOM 0 HB3 GLU B 44 15.748 -18.444 7.006 1.00 3.38 H new ATOM 0 HG2 GLU B 44 17.273 -17.766 4.748 1.00 3.23 H new ATOM 0 HG3 GLU B 44 17.263 -16.314 5.730 1.00 3.23 H new ATOM 1634 N LEU B 45 12.886 -16.810 5.325 1.00 3.28 N ATOM 1635 CA LEU B 45 11.496 -16.507 5.650 1.00 3.36 C ATOM 1636 C LEU B 45 10.574 -16.918 4.512 1.00 3.35 C ATOM 1637 O LEU B 45 9.356 -16.747 4.608 1.00 3.40 O ATOM 1638 CB LEU B 45 11.301 -15.011 5.913 1.00 3.17 C ATOM 1639 CG LEU B 45 12.336 -14.344 6.815 1.00 3.15 C ATOM 1640 CD1 LEU B 45 11.834 -12.979 7.256 1.00 3.11 C ATOM 1641 CD2 LEU B 45 12.666 -15.225 8.011 1.00 3.47 C ATOM 0 H LEU B 45 13.429 -16.014 4.991 1.00 3.28 H new ATOM 0 HA LEU B 45 11.249 -17.069 6.550 1.00 3.36 H new ATOM 0 HB2 LEU B 45 11.297 -14.492 4.954 1.00 3.17 H new ATOM 0 HB3 LEU B 45 10.316 -14.867 6.357 1.00 3.17 H new ATOM 0 HG LEU B 45 13.258 -14.207 6.250 1.00 3.15 H new ATOM 0 HD11 LEU B 45 12.577 -12.508 7.899 1.00 3.11 H new ATOM 0 HD12 LEU B 45 11.664 -12.353 6.380 1.00 3.11 H new ATOM 0 HD13 LEU B 45 10.900 -13.095 7.805 1.00 3.11 H new ATOM 0 HD21 LEU B 45 13.406 -14.726 8.637 1.00 3.47 H new ATOM 0 HD22 LEU B 45 11.761 -15.405 8.591 1.00 3.47 H new ATOM 0 HD23 LEU B 45 13.068 -16.176 7.662 1.00 3.47 H new