USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 337 hydrogens (44 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 170 LYS NZ :NH3+ 170:sc= -0.126 (180deg=-0.586) USER MOD Set 1.2: A 501 C2E O2' : rot -9:sc= 1.01 USER MOD Single : A 139 SER OG : rot 36:sc= 0.0698 USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 150 TYR OH : rot -4:sc= 0.296 USER MOD Single : A 159 ASN :FLIP amide:sc= -0.395 F(o=-2.2!,f=-0.4) USER MOD Single : A 160 SER OG : rot 180:sc= 0 USER MOD Single : A 163 TYR OH : rot 180:sc= 0 USER MOD Single : A 164 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 168 LYS NZ :NH3+ 162:sc= -0.0159 (180deg=-0.317) USER MOD Single : A 174 SER OG : rot -7:sc= 0.705 USER MOD Single : A 501 C2E O2A : rot -12:sc= 0.313 USER MOD Single : A 502 C2E O2' : rot -23:sc= 0.27 USER MOD Single : A 502 C2E O2A : rot -19:sc= 0.338 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 139 9.835 -7.231 -0.681 1.00 0.00 N ATOM 2 CA SER A 139 9.428 -5.897 -1.207 1.00 0.00 C ATOM 3 C SER A 139 10.688 -5.113 -1.605 1.00 0.00 C ATOM 4 O SER A 139 10.894 -4.810 -2.785 1.00 0.00 O ATOM 5 CB SER A 139 8.626 -5.149 -0.120 1.00 0.00 C ATOM 6 OG SER A 139 7.441 -5.881 0.167 1.00 0.00 O ATOM 0 HA SER A 139 8.795 -6.007 -2.087 1.00 0.00 H new ATOM 0 HB2 SER A 139 9.228 -5.038 0.782 1.00 0.00 H new ATOM 0 HB3 SER A 139 8.375 -4.145 -0.461 1.00 0.00 H new ATOM 0 HG SER A 139 7.630 -6.841 0.119 1.00 0.00 H new ATOM 14 N LYS A 140 11.528 -4.798 -0.603 1.00 0.00 N ATOM 15 CA LYS A 140 12.787 -4.055 -0.818 1.00 0.00 C ATOM 16 C LYS A 140 12.538 -2.724 -1.583 1.00 0.00 C ATOM 17 O LYS A 140 12.818 -2.646 -2.785 1.00 0.00 O ATOM 18 CB LYS A 140 13.814 -4.953 -1.592 1.00 0.00 C ATOM 19 CG LYS A 140 14.035 -6.319 -0.854 1.00 0.00 C ATOM 20 CD LYS A 140 15.212 -7.148 -1.482 1.00 0.00 C ATOM 21 CE LYS A 140 14.909 -7.587 -2.944 1.00 0.00 C ATOM 22 NZ LYS A 140 15.941 -8.571 -3.386 1.00 0.00 N ATOM 0 H LYS A 140 11.357 -5.048 0.371 1.00 0.00 H new ATOM 0 HA LYS A 140 13.202 -3.800 0.157 1.00 0.00 H new ATOM 0 HB2 LYS A 140 13.452 -5.137 -2.604 1.00 0.00 H new ATOM 0 HB3 LYS A 140 14.765 -4.428 -1.684 1.00 0.00 H new ATOM 0 HG2 LYS A 140 14.246 -6.131 0.199 1.00 0.00 H new ATOM 0 HG3 LYS A 140 13.117 -6.905 -0.896 1.00 0.00 H new ATOM 0 HD2 LYS A 140 16.124 -6.551 -1.466 1.00 0.00 H new ATOM 0 HD3 LYS A 140 15.398 -8.031 -0.871 1.00 0.00 H new ATOM 0 HE2 LYS A 140 13.916 -8.032 -3.004 1.00 0.00 H new ATOM 0 HE3 LYS A 140 14.910 -6.720 -3.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 15.742 -8.867 -4.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 16.882 -8.130 -3.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 15.919 -9.402 -2.761 1.00 0.00 H new ATOM 36 N PRO A 141 12.021 -1.670 -0.929 1.00 0.00 N ATOM 37 CA PRO A 141 11.760 -0.345 -1.612 1.00 0.00 C ATOM 38 C PRO A 141 13.018 0.222 -2.295 1.00 0.00 C ATOM 39 O PRO A 141 14.117 -0.317 -2.140 1.00 0.00 O ATOM 40 CB PRO A 141 11.265 0.577 -0.468 1.00 0.00 C ATOM 41 CG PRO A 141 10.721 -0.365 0.570 1.00 0.00 C ATOM 42 CD PRO A 141 11.624 -1.608 0.507 1.00 0.00 C ATOM 0 HA PRO A 141 11.034 -0.440 -2.420 1.00 0.00 H new ATOM 0 HB2 PRO A 141 12.078 1.182 -0.067 1.00 0.00 H new ATOM 0 HB3 PRO A 141 10.497 1.267 -0.819 1.00 0.00 H new ATOM 0 HG2 PRO A 141 10.744 0.087 1.561 1.00 0.00 H new ATOM 0 HG3 PRO A 141 9.683 -0.623 0.361 1.00 0.00 H new ATOM 0 HD2 PRO A 141 12.491 -1.509 1.160 1.00 0.00 H new ATOM 0 HD3 PRO A 141 11.092 -2.508 0.817 1.00 0.00 H new ATOM 50 N ARG A 142 12.832 1.302 -3.063 1.00 0.00 N ATOM 51 CA ARG A 142 13.924 1.957 -3.803 1.00 0.00 C ATOM 52 C ARG A 142 14.913 2.669 -2.853 1.00 0.00 C ATOM 53 O ARG A 142 14.509 3.511 -2.049 1.00 0.00 O ATOM 54 CB ARG A 142 13.306 2.991 -4.794 1.00 0.00 C ATOM 55 CG ARG A 142 12.404 2.276 -5.857 1.00 0.00 C ATOM 56 CD ARG A 142 11.706 3.310 -6.785 1.00 0.00 C ATOM 57 NE ARG A 142 10.753 4.122 -6.009 1.00 0.00 N ATOM 58 CZ ARG A 142 9.921 5.005 -6.588 1.00 0.00 C ATOM 59 NH1 ARG A 142 9.935 5.182 -7.884 1.00 0.00 N ATOM 60 NH2 ARG A 142 9.092 5.690 -5.849 1.00 0.00 N ATOM 0 H ARG A 142 11.924 1.748 -3.191 1.00 0.00 H new ATOM 0 HA ARG A 142 14.483 1.194 -4.345 1.00 0.00 H new ATOM 0 HB2 ARG A 142 12.715 3.722 -4.242 1.00 0.00 H new ATOM 0 HB3 ARG A 142 14.102 3.540 -5.297 1.00 0.00 H new ATOM 0 HG2 ARG A 142 13.011 1.597 -6.456 1.00 0.00 H new ATOM 0 HG3 ARG A 142 11.652 1.670 -5.352 1.00 0.00 H new ATOM 0 HD2 ARG A 142 12.452 3.955 -7.250 1.00 0.00 H new ATOM 0 HD3 ARG A 142 11.184 2.794 -7.591 1.00 0.00 H new ATOM 0 HE ARG A 142 10.723 4.010 -4.996 1.00 0.00 H new ATOM 0 HH11 ARG A 142 10.581 4.648 -8.465 1.00 0.00 H new ATOM 0 HH12 ARG A 142 9.300 5.854 -8.314 1.00 0.00 H new ATOM 0 HH21 ARG A 142 9.078 5.554 -4.838 1.00 0.00 H new ATOM 0 HH22 ARG A 142 8.458 6.362 -6.282 1.00 0.00 H new ATOM 74 N GLU A 143 16.210 2.318 -2.979 1.00 0.00 N ATOM 75 CA GLU A 143 17.298 2.911 -2.168 1.00 0.00 C ATOM 76 C GLU A 143 17.097 2.643 -0.661 1.00 0.00 C ATOM 77 O GLU A 143 17.264 3.549 0.161 1.00 0.00 O ATOM 78 CB GLU A 143 17.409 4.452 -2.440 1.00 0.00 C ATOM 79 CG GLU A 143 17.527 4.745 -3.968 1.00 0.00 C ATOM 80 CD GLU A 143 17.665 6.255 -4.217 1.00 0.00 C ATOM 81 OE1 GLU A 143 18.660 6.660 -4.801 1.00 0.00 O ATOM 82 OE2 GLU A 143 16.769 6.981 -3.820 1.00 0.00 O ATOM 0 H GLU A 143 16.534 1.616 -3.645 1.00 0.00 H new ATOM 0 HA GLU A 143 18.230 2.432 -2.467 1.00 0.00 H new ATOM 0 HB2 GLU A 143 16.533 4.960 -2.036 1.00 0.00 H new ATOM 0 HB3 GLU A 143 18.279 4.854 -1.921 1.00 0.00 H new ATOM 0 HG2 GLU A 143 18.391 4.222 -4.379 1.00 0.00 H new ATOM 0 HG3 GLU A 143 16.647 4.364 -4.486 1.00 0.00 H new ATOM 89 N TRP A 144 16.730 1.394 -0.322 1.00 0.00 N ATOM 90 CA TRP A 144 16.494 0.997 1.083 1.00 0.00 C ATOM 91 C TRP A 144 17.313 -0.244 1.479 1.00 0.00 C ATOM 92 O TRP A 144 17.124 -1.320 0.903 1.00 0.00 O ATOM 93 CB TRP A 144 14.986 0.723 1.289 1.00 0.00 C ATOM 94 CG TRP A 144 14.647 0.709 2.762 1.00 0.00 C ATOM 95 CD1 TRP A 144 14.635 -0.383 3.563 1.00 0.00 C ATOM 96 CD2 TRP A 144 14.282 1.835 3.610 1.00 0.00 C ATOM 97 NE1 TRP A 144 14.269 0.006 4.842 1.00 0.00 N ATOM 98 CE2 TRP A 144 14.039 1.362 4.919 1.00 0.00 C ATOM 99 CE3 TRP A 144 14.134 3.205 3.362 1.00 0.00 C ATOM 100 CZ2 TRP A 144 13.658 2.220 5.950 1.00 0.00 C ATOM 101 CZ3 TRP A 144 13.752 4.082 4.397 1.00 0.00 C ATOM 102 CH2 TRP A 144 13.511 3.589 5.691 1.00 0.00 C ATOM 0 H TRP A 144 16.590 0.643 -0.997 1.00 0.00 H new ATOM 0 HA TRP A 144 16.819 1.817 1.724 1.00 0.00 H new ATOM 0 HB2 TRP A 144 14.399 1.488 0.782 1.00 0.00 H new ATOM 0 HB3 TRP A 144 14.719 -0.233 0.839 1.00 0.00 H new ATOM 0 HD1 TRP A 144 14.872 -1.391 3.256 1.00 0.00 H new ATOM 0 HE1 TRP A 144 14.181 -0.634 5.631 1.00 0.00 H new ATOM 0 HE3 TRP A 144 14.314 3.593 2.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 144 13.477 1.832 6.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 144 13.644 5.137 4.195 1.00 0.00 H new ATOM 0 HH2 TRP A 144 13.214 4.262 6.482 1.00 0.00 H new ATOM 113 N VAL A 145 18.187 -0.084 2.493 1.00 0.00 N ATOM 114 CA VAL A 145 19.010 -1.187 3.022 1.00 0.00 C ATOM 115 C VAL A 145 18.525 -1.490 4.451 1.00 0.00 C ATOM 116 O VAL A 145 18.384 -0.564 5.259 1.00 0.00 O ATOM 117 CB VAL A 145 20.533 -0.791 2.990 1.00 0.00 C ATOM 118 CG1 VAL A 145 20.804 0.528 3.782 1.00 0.00 C ATOM 119 CG2 VAL A 145 21.426 -1.953 3.551 1.00 0.00 C ATOM 0 H VAL A 145 18.341 0.807 2.965 1.00 0.00 H new ATOM 0 HA VAL A 145 18.905 -2.082 2.409 1.00 0.00 H new ATOM 0 HB VAL A 145 20.798 -0.617 1.947 1.00 0.00 H new ATOM 0 HG11 VAL A 145 21.866 0.768 3.737 1.00 0.00 H new ATOM 0 HG12 VAL A 145 20.229 1.342 3.341 1.00 0.00 H new ATOM 0 HG13 VAL A 145 20.506 0.396 4.822 1.00 0.00 H new ATOM 0 HG21 VAL A 145 22.474 -1.655 3.518 1.00 0.00 H new ATOM 0 HG22 VAL A 145 21.141 -2.166 4.581 1.00 0.00 H new ATOM 0 HG23 VAL A 145 21.284 -2.847 2.943 1.00 0.00 H new ATOM 129 N GLU A 146 18.242 -2.770 4.750 1.00 0.00 N ATOM 130 CA GLU A 146 17.748 -3.174 6.083 1.00 0.00 C ATOM 131 C GLU A 146 18.760 -4.107 6.766 1.00 0.00 C ATOM 132 O GLU A 146 18.910 -5.266 6.370 1.00 0.00 O ATOM 133 CB GLU A 146 16.358 -3.876 5.923 1.00 0.00 C ATOM 134 CG GLU A 146 15.611 -4.051 7.290 1.00 0.00 C ATOM 135 CD GLU A 146 16.287 -5.116 8.170 1.00 0.00 C ATOM 136 OE1 GLU A 146 16.985 -4.739 9.100 1.00 0.00 O ATOM 137 OE2 GLU A 146 16.097 -6.291 7.898 1.00 0.00 O ATOM 0 H GLU A 146 18.346 -3.542 4.091 1.00 0.00 H new ATOM 0 HA GLU A 146 17.630 -2.293 6.714 1.00 0.00 H new ATOM 0 HB2 GLU A 146 15.736 -3.292 5.245 1.00 0.00 H new ATOM 0 HB3 GLU A 146 16.500 -4.854 5.463 1.00 0.00 H new ATOM 0 HG2 GLU A 146 15.592 -3.099 7.820 1.00 0.00 H new ATOM 0 HG3 GLU A 146 14.575 -4.334 7.106 1.00 0.00 H new ATOM 144 N ALA A 147 19.430 -3.583 7.807 1.00 0.00 N ATOM 145 CA ALA A 147 20.420 -4.339 8.594 1.00 0.00 C ATOM 146 C ALA A 147 19.993 -4.303 10.067 1.00 0.00 C ATOM 147 O ALA A 147 19.274 -3.390 10.482 1.00 0.00 O ATOM 148 CB ALA A 147 21.822 -3.720 8.408 1.00 0.00 C ATOM 0 H ALA A 147 19.300 -2.623 8.127 1.00 0.00 H new ATOM 0 HA ALA A 147 20.467 -5.374 8.257 1.00 0.00 H new ATOM 0 HB1 ALA A 147 22.549 -4.284 8.993 1.00 0.00 H new ATOM 0 HB2 ALA A 147 22.098 -3.755 7.354 1.00 0.00 H new ATOM 0 HB3 ALA A 147 21.810 -2.684 8.746 1.00 0.00 H new ATOM 154 N VAL A 148 20.395 -5.316 10.842 1.00 0.00 N ATOM 155 CA VAL A 148 19.993 -5.446 12.254 1.00 0.00 C ATOM 156 C VAL A 148 20.328 -4.207 13.106 1.00 0.00 C ATOM 157 O VAL A 148 19.531 -3.837 13.976 1.00 0.00 O ATOM 158 CB VAL A 148 20.684 -6.728 12.842 1.00 0.00 C ATOM 159 CG1 VAL A 148 22.247 -6.604 12.776 1.00 0.00 C ATOM 160 CG2 VAL A 148 20.223 -6.998 14.318 1.00 0.00 C ATOM 0 H VAL A 148 21.004 -6.066 10.515 1.00 0.00 H new ATOM 0 HA VAL A 148 18.907 -5.535 12.290 1.00 0.00 H new ATOM 0 HB VAL A 148 20.377 -7.575 12.229 1.00 0.00 H new ATOM 0 HG11 VAL A 148 22.701 -7.505 13.189 1.00 0.00 H new ATOM 0 HG12 VAL A 148 22.559 -6.484 11.739 1.00 0.00 H new ATOM 0 HG13 VAL A 148 22.568 -5.738 13.354 1.00 0.00 H new ATOM 0 HG21 VAL A 148 20.719 -7.892 14.696 1.00 0.00 H new ATOM 0 HG22 VAL A 148 20.486 -6.145 14.943 1.00 0.00 H new ATOM 0 HG23 VAL A 148 19.143 -7.145 14.341 1.00 0.00 H new ATOM 170 N ALA A 149 21.491 -3.587 12.881 1.00 0.00 N ATOM 171 CA ALA A 149 21.889 -2.410 13.676 1.00 0.00 C ATOM 172 C ALA A 149 21.572 -1.100 12.941 1.00 0.00 C ATOM 173 O ALA A 149 21.378 -0.060 13.579 1.00 0.00 O ATOM 174 CB ALA A 149 23.413 -2.491 13.943 1.00 0.00 C ATOM 0 H ALA A 149 22.165 -3.870 12.170 1.00 0.00 H new ATOM 0 HA ALA A 149 21.328 -2.413 14.611 1.00 0.00 H new ATOM 0 HB1 ALA A 149 23.726 -1.628 14.530 1.00 0.00 H new ATOM 0 HB2 ALA A 149 23.638 -3.405 14.493 1.00 0.00 H new ATOM 0 HB3 ALA A 149 23.949 -2.497 12.994 1.00 0.00 H new ATOM 180 N TYR A 150 21.520 -1.170 11.599 1.00 0.00 N ATOM 181 CA TYR A 150 21.220 0.003 10.754 1.00 0.00 C ATOM 182 C TYR A 150 19.931 -0.202 9.938 1.00 0.00 C ATOM 183 O TYR A 150 19.823 -1.180 9.196 1.00 0.00 O ATOM 184 CB TYR A 150 22.423 0.308 9.820 1.00 0.00 C ATOM 185 CG TYR A 150 22.210 1.663 9.120 1.00 0.00 C ATOM 186 CD1 TYR A 150 21.753 1.721 7.785 1.00 0.00 C ATOM 187 CD2 TYR A 150 22.452 2.867 9.820 1.00 0.00 C ATOM 188 CE1 TYR A 150 21.543 2.961 7.168 1.00 0.00 C ATOM 189 CE2 TYR A 150 22.241 4.102 9.190 1.00 0.00 C ATOM 190 CZ TYR A 150 21.787 4.148 7.868 1.00 0.00 C ATOM 191 OH TYR A 150 21.574 5.366 7.256 1.00 0.00 O ATOM 0 H TYR A 150 21.682 -2.029 11.073 1.00 0.00 H new ATOM 0 HA TYR A 150 21.056 0.859 11.408 1.00 0.00 H new ATOM 0 HB2 TYR A 150 23.347 0.328 10.397 1.00 0.00 H new ATOM 0 HB3 TYR A 150 22.528 -0.483 9.077 1.00 0.00 H new ATOM 0 HD1 TYR A 150 21.565 0.808 7.239 1.00 0.00 H new ATOM 0 HD2 TYR A 150 22.800 2.836 10.842 1.00 0.00 H new ATOM 0 HE1 TYR A 150 21.191 3.001 6.148 1.00 0.00 H new ATOM 0 HE2 TYR A 150 22.430 5.020 9.727 1.00 0.00 H new ATOM 0 HH TYR A 150 21.324 5.222 6.319 1.00 0.00 H new ATOM 201 N VAL A 151 18.990 0.750 10.043 1.00 0.00 N ATOM 202 CA VAL A 151 17.731 0.711 9.273 1.00 0.00 C ATOM 203 C VAL A 151 17.528 2.103 8.662 1.00 0.00 C ATOM 204 O VAL A 151 17.438 3.092 9.395 1.00 0.00 O ATOM 205 CB VAL A 151 16.525 0.327 10.201 1.00 0.00 C ATOM 206 CG1 VAL A 151 15.181 0.279 9.393 1.00 0.00 C ATOM 207 CG2 VAL A 151 16.787 -1.064 10.871 1.00 0.00 C ATOM 0 H VAL A 151 19.076 1.561 10.656 1.00 0.00 H new ATOM 0 HA VAL A 151 17.784 -0.045 8.489 1.00 0.00 H new ATOM 0 HB VAL A 151 16.435 1.093 10.972 1.00 0.00 H new ATOM 0 HG11 VAL A 151 14.364 0.010 10.062 1.00 0.00 H new ATOM 0 HG12 VAL A 151 14.985 1.258 8.955 1.00 0.00 H new ATOM 0 HG13 VAL A 151 15.260 -0.464 8.600 1.00 0.00 H new ATOM 0 HG21 VAL A 151 15.945 -1.323 11.513 1.00 0.00 H new ATOM 0 HG22 VAL A 151 16.901 -1.824 10.098 1.00 0.00 H new ATOM 0 HG23 VAL A 151 17.697 -1.014 11.468 1.00 0.00 H new ATOM 217 N GLY A 152 17.473 2.168 7.321 1.00 0.00 N ATOM 218 CA GLY A 152 17.300 3.441 6.605 1.00 0.00 C ATOM 219 C GLY A 152 18.027 3.401 5.253 1.00 0.00 C ATOM 220 O GLY A 152 18.576 2.362 4.889 1.00 0.00 O ATOM 0 H GLY A 152 17.546 1.353 6.712 1.00 0.00 H new ATOM 0 HA2 GLY A 152 16.239 3.636 6.448 1.00 0.00 H new ATOM 0 HA3 GLY A 152 17.689 4.261 7.209 1.00 0.00 H new ATOM 224 N PRO A 153 18.049 4.505 4.498 1.00 0.00 N ATOM 225 CA PRO A 153 18.742 4.559 3.160 1.00 0.00 C ATOM 226 C PRO A 153 20.273 4.431 3.285 1.00 0.00 C ATOM 227 O PRO A 153 20.852 4.706 4.335 1.00 0.00 O ATOM 228 CB PRO A 153 18.322 5.934 2.578 1.00 0.00 C ATOM 229 CG PRO A 153 17.995 6.775 3.775 1.00 0.00 C ATOM 230 CD PRO A 153 17.414 5.810 4.822 1.00 0.00 C ATOM 0 HA PRO A 153 18.457 3.727 2.517 1.00 0.00 H new ATOM 0 HB2 PRO A 153 19.127 6.377 1.991 1.00 0.00 H new ATOM 0 HB3 PRO A 153 17.461 5.837 1.916 1.00 0.00 H new ATOM 0 HG2 PRO A 153 18.885 7.275 4.156 1.00 0.00 H new ATOM 0 HG3 PRO A 153 17.276 7.554 3.521 1.00 0.00 H new ATOM 0 HD2 PRO A 153 17.653 6.130 5.836 1.00 0.00 H new ATOM 0 HD3 PRO A 153 16.328 5.753 4.754 1.00 0.00 H new ATOM 238 N ASP A 154 20.897 3.996 2.184 1.00 0.00 N ATOM 239 CA ASP A 154 22.350 3.785 2.088 1.00 0.00 C ATOM 240 C ASP A 154 23.140 5.096 2.226 1.00 0.00 C ATOM 241 O ASP A 154 22.889 6.065 1.506 1.00 0.00 O ATOM 242 CB ASP A 154 22.643 3.135 0.711 1.00 0.00 C ATOM 243 CG ASP A 154 24.112 2.755 0.531 1.00 0.00 C ATOM 244 OD1 ASP A 154 24.417 2.140 -0.479 1.00 0.00 O ATOM 245 OD2 ASP A 154 24.903 3.070 1.397 1.00 0.00 O ATOM 0 H ASP A 154 20.401 3.777 1.320 1.00 0.00 H new ATOM 0 HA ASP A 154 22.668 3.140 2.907 1.00 0.00 H new ATOM 0 HB2 ASP A 154 22.026 2.243 0.598 1.00 0.00 H new ATOM 0 HB3 ASP A 154 22.353 3.826 -0.080 1.00 0.00 H new ATOM 250 N ARG A 155 24.089 5.096 3.165 1.00 0.00 N ATOM 251 CA ARG A 155 24.943 6.266 3.438 1.00 0.00 C ATOM 252 C ARG A 155 26.057 6.399 2.376 1.00 0.00 C ATOM 253 O ARG A 155 26.857 7.335 2.434 1.00 0.00 O ATOM 254 CB ARG A 155 25.554 6.130 4.865 1.00 0.00 C ATOM 255 CG ARG A 155 24.434 6.211 5.956 1.00 0.00 C ATOM 256 CD ARG A 155 25.007 5.982 7.385 1.00 0.00 C ATOM 257 NE ARG A 155 25.277 4.548 7.627 1.00 0.00 N ATOM 258 CZ ARG A 155 25.719 4.102 8.813 1.00 0.00 C ATOM 259 NH1 ARG A 155 26.015 4.940 9.774 1.00 0.00 N ATOM 260 NH2 ARG A 155 25.861 2.824 9.005 1.00 0.00 N ATOM 0 H ARG A 155 24.291 4.291 3.758 1.00 0.00 H new ATOM 0 HA ARG A 155 24.336 7.170 3.389 1.00 0.00 H new ATOM 0 HB2 ARG A 155 26.084 5.181 4.950 1.00 0.00 H new ATOM 0 HB3 ARG A 155 26.287 6.920 5.029 1.00 0.00 H new ATOM 0 HG2 ARG A 155 23.950 7.187 5.910 1.00 0.00 H new ATOM 0 HG3 ARG A 155 23.667 5.465 5.747 1.00 0.00 H new ATOM 0 HD2 ARG A 155 25.927 6.554 7.507 1.00 0.00 H new ATOM 0 HD3 ARG A 155 24.300 6.352 8.127 1.00 0.00 H new ATOM 0 HE ARG A 155 25.123 3.880 6.872 1.00 0.00 H new ATOM 0 HH11 ARG A 155 25.911 5.944 9.626 1.00 0.00 H new ATOM 0 HH12 ARG A 155 26.350 4.589 10.671 1.00 0.00 H new ATOM 0 HH21 ARG A 155 25.637 2.168 8.257 1.00 0.00 H new ATOM 0 HH22 ARG A 155 26.196 2.477 9.904 1.00 0.00 H new ATOM 274 N ARG A 156 26.091 5.456 1.418 1.00 0.00 N ATOM 275 CA ARG A 156 27.099 5.449 0.331 1.00 0.00 C ATOM 276 C ARG A 156 26.562 6.184 -0.909 1.00 0.00 C ATOM 277 O ARG A 156 25.456 5.904 -1.375 1.00 0.00 O ATOM 278 CB ARG A 156 27.456 3.977 -0.043 1.00 0.00 C ATOM 279 CG ARG A 156 28.027 3.221 1.206 1.00 0.00 C ATOM 280 CD ARG A 156 28.283 1.721 0.908 1.00 0.00 C ATOM 281 NE ARG A 156 28.554 1.013 2.172 1.00 0.00 N ATOM 282 CZ ARG A 156 28.738 -0.310 2.236 1.00 0.00 C ATOM 283 NH1 ARG A 156 28.818 -1.029 1.147 1.00 0.00 N ATOM 284 NH2 ARG A 156 28.846 -0.879 3.404 1.00 0.00 N ATOM 0 H ARG A 156 25.429 4.682 1.371 1.00 0.00 H new ATOM 0 HA ARG A 156 27.994 5.964 0.680 1.00 0.00 H new ATOM 0 HB2 ARG A 156 26.569 3.463 -0.413 1.00 0.00 H new ATOM 0 HB3 ARG A 156 28.190 3.967 -0.849 1.00 0.00 H new ATOM 0 HG2 ARG A 156 28.958 3.692 1.521 1.00 0.00 H new ATOM 0 HG3 ARG A 156 27.327 3.312 2.036 1.00 0.00 H new ATOM 0 HD2 ARG A 156 27.417 1.284 0.411 1.00 0.00 H new ATOM 0 HD3 ARG A 156 29.128 1.612 0.228 1.00 0.00 H new ATOM 0 HE ARG A 156 28.603 1.555 3.035 1.00 0.00 H new ATOM 0 HH11 ARG A 156 28.740 -0.582 0.234 1.00 0.00 H new ATOM 0 HH12 ARG A 156 28.959 -2.037 1.211 1.00 0.00 H new ATOM 0 HH21 ARG A 156 28.790 -0.316 4.253 1.00 0.00 H new ATOM 0 HH22 ARG A 156 28.987 -1.887 3.469 1.00 0.00 H new ATOM 298 N ARG A 157 27.374 7.119 -1.434 1.00 0.00 N ATOM 299 CA ARG A 157 27.039 7.917 -2.630 1.00 0.00 C ATOM 300 C ARG A 157 28.339 8.284 -3.357 1.00 0.00 C ATOM 301 O ARG A 157 28.307 8.739 -4.504 1.00 0.00 O ATOM 302 CB ARG A 157 26.302 9.239 -2.244 1.00 0.00 C ATOM 303 CG ARG A 157 25.033 8.971 -1.378 1.00 0.00 C ATOM 304 CD ARG A 157 24.232 10.286 -1.148 1.00 0.00 C ATOM 305 NE ARG A 157 23.091 10.044 -0.249 1.00 0.00 N ATOM 306 CZ ARG A 157 21.957 9.449 -0.655 1.00 0.00 C ATOM 307 NH1 ARG A 157 21.815 9.044 -1.891 1.00 0.00 N ATOM 308 NH2 ARG A 157 20.982 9.276 0.195 1.00 0.00 N ATOM 0 H ARG A 157 28.287 7.344 -1.039 1.00 0.00 H new ATOM 0 HA ARG A 157 26.382 7.323 -3.266 1.00 0.00 H new ATOM 0 HB2 ARG A 157 26.985 9.887 -1.695 1.00 0.00 H new ATOM 0 HB3 ARG A 157 26.016 9.772 -3.151 1.00 0.00 H new ATOM 0 HG2 ARG A 157 24.399 8.235 -1.873 1.00 0.00 H new ATOM 0 HG3 ARG A 157 25.326 8.546 -0.418 1.00 0.00 H new ATOM 0 HD2 ARG A 157 24.885 11.046 -0.720 1.00 0.00 H new ATOM 0 HD3 ARG A 157 23.875 10.673 -2.102 1.00 0.00 H new ATOM 0 HE ARG A 157 23.165 10.341 0.724 1.00 0.00 H new ATOM 0 HH11 ARG A 157 22.572 9.178 -2.562 1.00 0.00 H new ATOM 0 HH12 ARG A 157 20.948 8.594 -2.184 1.00 0.00 H new ATOM 0 HH21 ARG A 157 21.084 9.592 1.160 1.00 0.00 H new ATOM 0 HH22 ARG A 157 20.118 8.825 -0.105 1.00 0.00 H new ATOM 322 N PHE A 158 29.476 8.055 -2.680 1.00 0.00 N ATOM 323 CA PHE A 158 30.820 8.317 -3.221 1.00 0.00 C ATOM 324 C PHE A 158 31.562 6.983 -3.370 1.00 0.00 C ATOM 325 O PHE A 158 31.352 6.085 -2.551 1.00 0.00 O ATOM 326 CB PHE A 158 31.581 9.250 -2.238 1.00 0.00 C ATOM 327 CG PHE A 158 32.683 10.045 -2.966 1.00 0.00 C ATOM 328 CD1 PHE A 158 34.048 9.707 -2.809 1.00 0.00 C ATOM 329 CD2 PHE A 158 32.333 11.132 -3.798 1.00 0.00 C ATOM 330 CE1 PHE A 158 35.039 10.447 -3.475 1.00 0.00 C ATOM 331 CE2 PHE A 158 33.331 11.866 -4.460 1.00 0.00 C ATOM 332 CZ PHE A 158 34.681 11.524 -4.299 1.00 0.00 C ATOM 0 H PHE A 158 29.488 7.679 -1.732 1.00 0.00 H new ATOM 0 HA PHE A 158 30.755 8.800 -4.196 1.00 0.00 H new ATOM 0 HB2 PHE A 158 30.879 9.941 -1.770 1.00 0.00 H new ATOM 0 HB3 PHE A 158 32.025 8.656 -1.439 1.00 0.00 H new ATOM 0 HD1 PHE A 158 34.329 8.878 -2.176 1.00 0.00 H new ATOM 0 HD2 PHE A 158 31.294 11.399 -3.925 1.00 0.00 H new ATOM 0 HE1 PHE A 158 36.080 10.186 -3.352 1.00 0.00 H new ATOM 0 HE2 PHE A 158 33.058 12.696 -5.095 1.00 0.00 H new ATOM 0 HZ PHE A 158 35.446 12.090 -4.810 1.00 0.00 H new ATOM 342 N ASN A 159 32.452 6.857 -4.375 1.00 0.00 N ATOM 343 CA ASN A 159 33.245 5.631 -4.558 1.00 0.00 C ATOM 344 C ASN A 159 34.616 6.056 -5.101 1.00 0.00 C ATOM 345 O ASN A 159 34.693 6.621 -6.195 1.00 0.00 O ATOM 346 CB ASN A 159 32.517 4.664 -5.526 1.00 0.00 C ATOM 347 CG ASN A 159 33.272 3.334 -5.646 1.00 0.00 C ATOM 348 OD1 ASN A 159 34.502 3.341 -6.074 1.00 0.00 O flip ATOM 349 ND2 ASN A 159 32.728 2.271 -5.341 1.00 0.00 N flip ATOM 0 H ASN A 159 32.637 7.584 -5.066 1.00 0.00 H new ATOM 0 HA ASN A 159 33.372 5.095 -3.617 1.00 0.00 H new ATOM 0 HB2 ASN A 159 31.504 4.480 -5.168 1.00 0.00 H new ATOM 0 HB3 ASN A 159 32.429 5.126 -6.509 1.00 0.00 H new ATOM 0 HD21 ASN A 159 31.765 2.269 -5.006 1.00 0.00 H new ATOM 0 HD22 ASN A 159 33.241 1.393 -5.423 1.00 0.00 H new ATOM 356 N SER A 160 35.687 5.789 -4.334 1.00 0.00 N ATOM 357 CA SER A 160 37.060 6.151 -4.726 1.00 0.00 C ATOM 358 C SER A 160 37.858 4.888 -5.092 1.00 0.00 C ATOM 359 O SER A 160 38.208 4.135 -4.180 1.00 0.00 O ATOM 360 CB SER A 160 37.719 6.849 -3.513 1.00 0.00 C ATOM 361 OG SER A 160 39.041 7.247 -3.855 1.00 0.00 O ATOM 0 H SER A 160 35.626 5.319 -3.431 1.00 0.00 H new ATOM 0 HA SER A 160 37.046 6.809 -5.595 1.00 0.00 H new ATOM 0 HB2 SER A 160 37.131 7.718 -3.217 1.00 0.00 H new ATOM 0 HB3 SER A 160 37.741 6.173 -2.659 1.00 0.00 H new ATOM 0 HG SER A 160 39.458 7.691 -3.087 1.00 0.00 H new ATOM 367 N ALA A 161 38.170 4.607 -6.374 1.00 0.00 N ATOM 368 CA ALA A 161 38.945 3.391 -6.716 1.00 0.00 C ATOM 369 C ALA A 161 40.424 3.576 -6.329 1.00 0.00 C ATOM 370 O ALA A 161 41.204 2.621 -6.318 1.00 0.00 O ATOM 371 CB ALA A 161 38.816 3.098 -8.230 1.00 0.00 C ATOM 0 H ALA A 161 37.907 5.186 -7.172 1.00 0.00 H new ATOM 0 HA ALA A 161 38.546 2.545 -6.157 1.00 0.00 H new ATOM 0 HB1 ALA A 161 39.387 2.203 -8.477 1.00 0.00 H new ATOM 0 HB2 ALA A 161 37.767 2.940 -8.482 1.00 0.00 H new ATOM 0 HB3 ALA A 161 39.202 3.944 -8.799 1.00 0.00 H new ATOM 377 N ASP A 162 40.766 4.832 -6.010 1.00 0.00 N ATOM 378 CA ASP A 162 42.123 5.238 -5.604 1.00 0.00 C ATOM 379 C ASP A 162 42.151 5.488 -4.085 1.00 0.00 C ATOM 380 O ASP A 162 42.862 6.378 -3.606 1.00 0.00 O ATOM 381 CB ASP A 162 42.494 6.545 -6.362 1.00 0.00 C ATOM 382 CG ASP A 162 42.460 6.315 -7.880 1.00 0.00 C ATOM 383 OD1 ASP A 162 41.613 6.901 -8.537 1.00 0.00 O ATOM 384 OD2 ASP A 162 43.283 5.552 -8.359 1.00 0.00 O ATOM 0 H ASP A 162 40.101 5.606 -6.026 1.00 0.00 H new ATOM 0 HA ASP A 162 42.840 4.453 -5.846 1.00 0.00 H new ATOM 0 HB2 ASP A 162 41.797 7.339 -6.093 1.00 0.00 H new ATOM 0 HB3 ASP A 162 43.487 6.877 -6.061 1.00 0.00 H new ATOM 389 N TYR A 163 41.336 4.725 -3.334 1.00 0.00 N ATOM 390 CA TYR A 163 41.231 4.901 -1.877 1.00 0.00 C ATOM 391 C TYR A 163 42.514 4.447 -1.153 1.00 0.00 C ATOM 392 O TYR A 163 42.885 3.273 -1.228 1.00 0.00 O ATOM 393 CB TYR A 163 40.009 4.094 -1.363 1.00 0.00 C ATOM 394 CG TYR A 163 39.794 4.308 0.143 1.00 0.00 C ATOM 395 CD1 TYR A 163 40.054 3.269 1.065 1.00 0.00 C ATOM 396 CD2 TYR A 163 39.337 5.556 0.618 1.00 0.00 C ATOM 397 CE1 TYR A 163 39.855 3.485 2.434 1.00 0.00 C ATOM 398 CE2 TYR A 163 39.142 5.759 1.992 1.00 0.00 C ATOM 399 CZ TYR A 163 39.402 4.724 2.895 1.00 0.00 C ATOM 400 OH TYR A 163 39.210 4.926 4.247 1.00 0.00 O ATOM 0 H TYR A 163 40.744 3.985 -3.711 1.00 0.00 H new ATOM 0 HA TYR A 163 41.099 5.961 -1.662 1.00 0.00 H new ATOM 0 HB2 TYR A 163 39.115 4.398 -1.907 1.00 0.00 H new ATOM 0 HB3 TYR A 163 40.160 3.033 -1.564 1.00 0.00 H new ATOM 0 HD1 TYR A 163 40.406 2.310 0.714 1.00 0.00 H new ATOM 0 HD2 TYR A 163 39.137 6.357 -0.078 1.00 0.00 H new ATOM 0 HE1 TYR A 163 40.053 2.690 3.138 1.00 0.00 H new ATOM 0 HE2 TYR A 163 38.791 6.715 2.352 1.00 0.00 H new ATOM 0 HH TYR A 163 38.894 5.841 4.399 1.00 0.00 H new ATOM 410 N LYS A 164 43.153 5.384 -0.430 1.00 0.00 N ATOM 411 CA LYS A 164 44.370 5.099 0.351 1.00 0.00 C ATOM 412 C LYS A 164 43.986 5.015 1.840 1.00 0.00 C ATOM 413 O LYS A 164 43.828 6.037 2.511 1.00 0.00 O ATOM 414 CB LYS A 164 45.459 6.198 0.101 1.00 0.00 C ATOM 415 CG LYS A 164 44.840 7.639 0.026 1.00 0.00 C ATOM 416 CD LYS A 164 45.955 8.714 -0.227 1.00 0.00 C ATOM 417 CE LYS A 164 45.350 10.142 -0.315 1.00 0.00 C ATOM 418 NZ LYS A 164 46.438 11.117 -0.611 1.00 0.00 N ATOM 0 H LYS A 164 42.843 6.354 -0.371 1.00 0.00 H new ATOM 0 HA LYS A 164 44.800 4.148 0.037 1.00 0.00 H new ATOM 0 HB2 LYS A 164 46.198 6.163 0.901 1.00 0.00 H new ATOM 0 HB3 LYS A 164 45.985 5.981 -0.829 1.00 0.00 H new ATOM 0 HG2 LYS A 164 44.101 7.681 -0.774 1.00 0.00 H new ATOM 0 HG3 LYS A 164 44.317 7.863 0.956 1.00 0.00 H new ATOM 0 HD2 LYS A 164 46.689 8.676 0.578 1.00 0.00 H new ATOM 0 HD3 LYS A 164 46.484 8.483 -1.152 1.00 0.00 H new ATOM 0 HE2 LYS A 164 44.589 10.180 -1.094 1.00 0.00 H new ATOM 0 HE3 LYS A 164 44.859 10.400 0.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 164 46.038 12.075 -0.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 164 47.149 11.085 0.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 164 46.887 10.872 -1.516 1.00 0.00 H new ATOM 432 N GLY A 165 43.821 3.778 2.341 1.00 0.00 N ATOM 433 CA GLY A 165 43.435 3.536 3.740 1.00 0.00 C ATOM 434 C GLY A 165 42.837 2.129 3.895 1.00 0.00 C ATOM 435 O GLY A 165 42.758 1.387 2.912 1.00 0.00 O ATOM 0 H GLY A 165 43.950 2.927 1.793 1.00 0.00 H new ATOM 0 HA2 GLY A 165 44.305 3.641 4.388 1.00 0.00 H new ATOM 0 HA3 GLY A 165 42.709 4.284 4.058 1.00 0.00 H new ATOM 439 N PRO A 166 42.412 1.735 5.099 1.00 0.00 N ATOM 440 CA PRO A 166 41.815 0.370 5.340 1.00 0.00 C ATOM 441 C PRO A 166 40.391 0.252 4.755 1.00 0.00 C ATOM 442 O PRO A 166 39.556 1.137 4.954 1.00 0.00 O ATOM 443 CB PRO A 166 41.823 0.246 6.880 1.00 0.00 C ATOM 444 CG PRO A 166 41.681 1.658 7.371 1.00 0.00 C ATOM 445 CD PRO A 166 42.452 2.532 6.361 1.00 0.00 C ATOM 0 HA PRO A 166 42.372 -0.429 4.851 1.00 0.00 H new ATOM 0 HB2 PRO A 166 41.004 -0.381 7.232 1.00 0.00 H new ATOM 0 HB3 PRO A 166 42.748 -0.207 7.237 1.00 0.00 H new ATOM 0 HG2 PRO A 166 40.632 1.951 7.422 1.00 0.00 H new ATOM 0 HG3 PRO A 166 42.091 1.766 8.375 1.00 0.00 H new ATOM 0 HD2 PRO A 166 41.981 3.507 6.234 1.00 0.00 H new ATOM 0 HD3 PRO A 166 43.476 2.713 6.688 1.00 0.00 H new ATOM 453 N ARG A 167 40.135 -0.868 4.057 1.00 0.00 N ATOM 454 CA ARG A 167 38.828 -1.167 3.432 1.00 0.00 C ATOM 455 C ARG A 167 38.030 -2.074 4.384 1.00 0.00 C ATOM 456 O ARG A 167 38.635 -2.940 5.023 1.00 0.00 O ATOM 457 CB ARG A 167 39.088 -1.864 2.063 1.00 0.00 C ATOM 458 CG ARG A 167 39.846 -0.883 1.097 1.00 0.00 C ATOM 459 CD ARG A 167 40.237 -1.587 -0.228 1.00 0.00 C ATOM 460 NE ARG A 167 41.162 -2.695 0.050 1.00 0.00 N ATOM 461 CZ ARG A 167 41.501 -3.605 -0.878 1.00 0.00 C ATOM 462 NH1 ARG A 167 41.017 -3.531 -2.091 1.00 0.00 N ATOM 463 NH2 ARG A 167 42.323 -4.568 -0.567 1.00 0.00 N ATOM 0 H ARG A 167 40.832 -1.598 3.908 1.00 0.00 H new ATOM 0 HA ARG A 167 38.250 -0.260 3.255 1.00 0.00 H new ATOM 0 HB2 ARG A 167 39.677 -2.769 2.212 1.00 0.00 H new ATOM 0 HB3 ARG A 167 38.142 -2.170 1.616 1.00 0.00 H new ATOM 0 HG2 ARG A 167 39.214 -0.022 0.881 1.00 0.00 H new ATOM 0 HG3 ARG A 167 40.742 -0.505 1.589 1.00 0.00 H new ATOM 0 HD2 ARG A 167 39.344 -1.963 -0.728 1.00 0.00 H new ATOM 0 HD3 ARG A 167 40.704 -0.873 -0.906 1.00 0.00 H new ATOM 0 HE ARG A 167 41.562 -2.776 0.985 1.00 0.00 H new ATOM 0 HH11 ARG A 167 40.376 -2.777 -2.339 1.00 0.00 H new ATOM 0 HH12 ARG A 167 41.281 -4.227 -2.789 1.00 0.00 H new ATOM 0 HH21 ARG A 167 42.705 -4.628 0.377 1.00 0.00 H new ATOM 0 HH22 ARG A 167 42.584 -5.262 -1.268 1.00 0.00 H new ATOM 477 N LYS A 168 36.689 -1.878 4.497 1.00 0.00 N ATOM 478 CA LYS A 168 35.862 -2.704 5.419 1.00 0.00 C ATOM 479 C LYS A 168 34.467 -3.018 4.828 1.00 0.00 C ATOM 480 O LYS A 168 33.576 -3.447 5.569 1.00 0.00 O ATOM 481 CB LYS A 168 35.664 -1.983 6.799 1.00 0.00 C ATOM 482 CG LYS A 168 37.013 -1.527 7.466 1.00 0.00 C ATOM 483 CD LYS A 168 37.432 -0.072 7.045 1.00 0.00 C ATOM 484 CE LYS A 168 36.611 1.011 7.804 1.00 0.00 C ATOM 485 NZ LYS A 168 36.966 0.988 9.253 1.00 0.00 N ATOM 0 H LYS A 168 36.168 -1.173 3.975 1.00 0.00 H new ATOM 0 HA LYS A 168 36.406 -3.638 5.560 1.00 0.00 H new ATOM 0 HB2 LYS A 168 35.025 -1.111 6.657 1.00 0.00 H new ATOM 0 HB3 LYS A 168 35.140 -2.654 7.479 1.00 0.00 H new ATOM 0 HG2 LYS A 168 36.912 -1.573 8.550 1.00 0.00 H new ATOM 0 HG3 LYS A 168 37.805 -2.224 7.190 1.00 0.00 H new ATOM 0 HD2 LYS A 168 38.494 0.072 7.244 1.00 0.00 H new ATOM 0 HD3 LYS A 168 37.289 0.051 5.971 1.00 0.00 H new ATOM 0 HE2 LYS A 168 36.816 1.996 7.385 1.00 0.00 H new ATOM 0 HE3 LYS A 168 35.544 0.827 7.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 168 36.667 1.879 9.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 168 36.484 0.191 9.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 168 37.995 0.878 9.357 1.00 0.00 H new ATOM 499 N ARG A 169 34.277 -2.817 3.512 1.00 0.00 N ATOM 500 CA ARG A 169 32.971 -3.095 2.865 1.00 0.00 C ATOM 501 C ARG A 169 32.940 -4.500 2.242 1.00 0.00 C ATOM 502 O ARG A 169 33.884 -4.910 1.565 1.00 0.00 O ATOM 503 CB ARG A 169 32.688 -2.068 1.740 1.00 0.00 C ATOM 504 CG ARG A 169 32.489 -0.629 2.306 1.00 0.00 C ATOM 505 CD ARG A 169 32.250 0.379 1.152 1.00 0.00 C ATOM 506 NE ARG A 169 31.989 1.719 1.698 1.00 0.00 N ATOM 507 CZ ARG A 169 31.858 2.800 0.916 1.00 0.00 C ATOM 508 NH1 ARG A 169 31.952 2.699 -0.384 1.00 0.00 N ATOM 509 NH2 ARG A 169 31.634 3.960 1.461 1.00 0.00 N ATOM 0 H ARG A 169 34.996 -2.468 2.879 1.00 0.00 H new ATOM 0 HA ARG A 169 32.212 -3.024 3.644 1.00 0.00 H new ATOM 0 HB2 ARG A 169 33.516 -2.068 1.031 1.00 0.00 H new ATOM 0 HB3 ARG A 169 31.797 -2.368 1.189 1.00 0.00 H new ATOM 0 HG2 ARG A 169 31.641 -0.615 2.991 1.00 0.00 H new ATOM 0 HG3 ARG A 169 33.367 -0.333 2.880 1.00 0.00 H new ATOM 0 HD2 ARG A 169 33.121 0.408 0.498 1.00 0.00 H new ATOM 0 HD3 ARG A 169 31.405 0.054 0.544 1.00 0.00 H new ATOM 0 HE ARG A 169 31.905 1.830 2.708 1.00 0.00 H new ATOM 0 HH11 ARG A 169 32.127 1.791 -0.814 1.00 0.00 H new ATOM 0 HH12 ARG A 169 31.851 3.529 -0.969 1.00 0.00 H new ATOM 0 HH21 ARG A 169 31.560 4.041 2.475 1.00 0.00 H new ATOM 0 HH22 ARG A 169 31.533 4.788 0.874 1.00 0.00 H new ATOM 523 N LYS A 170 31.836 -5.214 2.479 1.00 0.00 N ATOM 524 CA LYS A 170 31.623 -6.573 1.955 1.00 0.00 C ATOM 525 C LYS A 170 31.690 -6.609 0.415 1.00 0.00 C ATOM 526 O LYS A 170 32.078 -7.622 -0.176 1.00 0.00 O ATOM 527 CB LYS A 170 30.208 -7.059 2.399 1.00 0.00 C ATOM 528 CG LYS A 170 30.029 -6.948 3.954 1.00 0.00 C ATOM 529 CD LYS A 170 28.713 -7.650 4.447 1.00 0.00 C ATOM 530 CE LYS A 170 27.442 -7.074 3.751 1.00 0.00 C ATOM 531 NZ LYS A 170 27.521 -5.584 3.673 1.00 0.00 N ATOM 0 H LYS A 170 31.059 -4.867 3.042 1.00 0.00 H new ATOM 0 HA LYS A 170 32.410 -7.217 2.347 1.00 0.00 H new ATOM 0 HB2 LYS A 170 29.443 -6.464 1.899 1.00 0.00 H new ATOM 0 HB3 LYS A 170 30.062 -8.093 2.087 1.00 0.00 H new ATOM 0 HG2 LYS A 170 30.888 -7.399 4.451 1.00 0.00 H new ATOM 0 HG3 LYS A 170 30.009 -5.897 4.242 1.00 0.00 H new ATOM 0 HD2 LYS A 170 28.779 -8.720 4.251 1.00 0.00 H new ATOM 0 HD3 LYS A 170 28.621 -7.528 5.526 1.00 0.00 H new ATOM 0 HE2 LYS A 170 27.347 -7.492 2.749 1.00 0.00 H new ATOM 0 HE3 LYS A 170 26.551 -7.369 4.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 170 26.758 -5.227 3.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 170 27.419 -5.181 4.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 170 28.441 -5.305 3.276 1.00 0.00 H new ATOM 545 N ALA A 171 31.262 -5.504 -0.217 1.00 0.00 N ATOM 546 CA ALA A 171 31.214 -5.393 -1.688 1.00 0.00 C ATOM 547 C ALA A 171 32.602 -5.164 -2.298 1.00 0.00 C ATOM 548 O ALA A 171 32.738 -5.135 -3.523 1.00 0.00 O ATOM 549 CB ALA A 171 30.255 -4.248 -2.088 1.00 0.00 C ATOM 0 H ALA A 171 30.941 -4.667 0.271 1.00 0.00 H new ATOM 0 HA ALA A 171 30.845 -6.340 -2.083 1.00 0.00 H new ATOM 0 HB1 ALA A 171 30.219 -4.166 -3.174 1.00 0.00 H new ATOM 0 HB2 ALA A 171 29.256 -4.460 -1.707 1.00 0.00 H new ATOM 0 HB3 ALA A 171 30.613 -3.309 -1.665 1.00 0.00 H new ATOM 555 N ASP A 172 33.625 -5.030 -1.444 1.00 0.00 N ATOM 556 CA ASP A 172 35.019 -4.833 -1.889 1.00 0.00 C ATOM 557 C ASP A 172 35.706 -6.195 -2.069 1.00 0.00 C ATOM 558 O ASP A 172 36.898 -6.263 -2.374 1.00 0.00 O ATOM 559 CB ASP A 172 35.785 -3.974 -0.855 1.00 0.00 C ATOM 560 CG ASP A 172 37.092 -3.445 -1.459 1.00 0.00 C ATOM 561 OD1 ASP A 172 38.092 -4.142 -1.367 1.00 0.00 O ATOM 562 OD2 ASP A 172 37.072 -2.355 -2.011 1.00 0.00 O ATOM 0 H ASP A 172 33.515 -5.054 -0.430 1.00 0.00 H new ATOM 0 HA ASP A 172 35.021 -4.311 -2.846 1.00 0.00 H new ATOM 0 HB2 ASP A 172 35.162 -3.139 -0.534 1.00 0.00 H new ATOM 0 HB3 ASP A 172 36.002 -4.569 0.032 1.00 0.00 H new ATOM 567 N ALA A 173 34.918 -7.268 -1.888 1.00 0.00 N ATOM 568 CA ALA A 173 35.403 -8.650 -2.033 1.00 0.00 C ATOM 569 C ALA A 173 35.072 -9.165 -3.442 1.00 0.00 C ATOM 570 O ALA A 173 33.948 -8.997 -3.921 1.00 0.00 O ATOM 571 CB ALA A 173 34.744 -9.549 -0.959 1.00 0.00 C ATOM 0 H ALA A 173 33.931 -7.202 -1.638 1.00 0.00 H new ATOM 0 HA ALA A 173 36.484 -8.676 -1.894 1.00 0.00 H new ATOM 0 HB1 ALA A 173 35.105 -10.572 -1.069 1.00 0.00 H new ATOM 0 HB2 ALA A 173 35.001 -9.178 0.033 1.00 0.00 H new ATOM 0 HB3 ALA A 173 33.661 -9.531 -1.084 1.00 0.00 H new ATOM 577 N SER A 174 36.065 -9.793 -4.091 1.00 0.00 N ATOM 578 CA SER A 174 35.905 -10.342 -5.449 1.00 0.00 C ATOM 579 C SER A 174 37.011 -11.369 -5.731 1.00 0.00 C ATOM 580 O SER A 174 36.787 -12.252 -6.547 1.00 0.00 O ATOM 581 CB SER A 174 35.961 -9.201 -6.491 1.00 0.00 C ATOM 582 OG SER A 174 34.847 -8.337 -6.299 1.00 0.00 O ATOM 583 OXT SER A 174 38.066 -11.253 -5.129 1.00 0.00 O ATOM 0 H SER A 174 36.994 -9.934 -3.695 1.00 0.00 H new ATOM 0 HA SER A 174 34.936 -10.837 -5.521 1.00 0.00 H new ATOM 0 HB2 SER A 174 36.891 -8.643 -6.387 1.00 0.00 H new ATOM 0 HB3 SER A 174 35.947 -9.613 -7.500 1.00 0.00 H new ATOM 0 HG SER A 174 34.244 -8.724 -5.630 1.00 0.00 H new TER 589 SER A 174 HETATM 590 P1 C2E A 501 28.706 -1.272 10.974 1.00 23.22 P HETATM 591 O2P C2E A 501 28.416 -1.830 12.317 1.00 27.82 O HETATM 592 O1P C2E A 501 28.558 0.180 10.734 1.00 26.89 O HETATM 593 O5' C2E A 501 27.804 -2.057 9.879 1.00 25.51 O HETATM 594 C5' C2E A 501 27.306 -3.389 10.119 1.00 25.60 C HETATM 595 C4' C2E A 501 26.731 -4.026 8.835 1.00 25.10 C HETATM 596 O4' C2E A 501 25.500 -3.375 8.498 1.00 25.66 O HETATM 597 C3' C2E A 501 27.645 -3.937 7.600 1.00 22.74 C HETATM 598 O3' C2E A 501 28.357 -5.177 7.417 1.00 22.93 O HETATM 599 C2' C2E A 501 26.668 -3.757 6.443 1.00 24.36 C HETATM 600 O2' C2E A 501 26.282 -5.022 5.894 1.00 24.56 O HETATM 601 C1' C2E A 501 25.463 -3.067 7.095 1.00 23.97 C HETATM 602 N9 C2E A 501 25.415 -1.579 6.955 1.00 24.40 N HETATM 603 C8 C2E A 501 25.242 -0.627 7.932 1.00 24.12 C HETATM 604 N7 C2E A 501 25.189 0.598 7.478 1.00 22.11 N HETATM 605 C5 C2E A 501 25.339 0.453 6.104 1.00 22.56 C HETATM 606 C6 C2E A 501 25.364 1.441 5.089 1.00 23.36 C HETATM 607 O6 C2E A 501 25.255 2.658 5.215 1.00 24.78 O HETATM 608 N1 C2E A 501 25.538 0.878 3.830 1.00 24.35 N HETATM 609 C2 C2E A 501 25.673 -0.478 3.583 1.00 23.45 C HETATM 610 N2 C2E A 501 25.837 -0.846 2.309 1.00 23.60 N HETATM 611 N3 C2E A 501 25.647 -1.405 4.541 1.00 24.32 N HETATM 612 C4 C2E A 501 25.477 -0.870 5.772 1.00 23.20 C HETATM 613 P11 C2E A 501 29.540 -5.659 8.413 1.00 23.09 P HETATM 614 O21 C2E A 501 28.913 -6.286 9.598 1.00 22.92 O HETATM 615 O11 C2E A 501 30.527 -6.424 7.616 1.00 20.03 O HETATM 616 O5A C2E A 501 30.222 -4.269 8.886 1.00 23.30 O HETATM 617 C5A C2E A 501 31.260 -3.623 8.125 1.00 24.34 C HETATM 618 C4A C2E A 501 31.812 -2.399 8.879 1.00 26.03 C HETATM 619 O4A C2E A 501 32.757 -1.705 8.063 1.00 25.66 O HETATM 620 C3A C2E A 501 30.766 -1.353 9.281 1.00 25.65 C HETATM 621 O3A C2E A 501 30.210 -1.701 10.563 1.00 26.70 O HETATM 622 C2A C2E A 501 31.599 -0.072 9.401 1.00 24.34 C HETATM 623 O2A C2E A 501 32.097 0.097 10.735 1.00 23.55 O HETATM 624 C1A C2E A 501 32.756 -0.305 8.414 1.00 24.17 C HETATM 625 N91 C2E A 501 32.677 0.501 7.152 1.00 24.45 N HETATM 626 C81 C2E A 501 32.423 0.085 5.862 1.00 24.20 C HETATM 627 N71 C2E A 501 32.396 1.047 4.989 1.00 23.82 N HETATM 628 C51 C2E A 501 32.654 2.187 5.732 1.00 23.12 C HETATM 629 C61 C2E A 501 32.752 3.536 5.309 1.00 24.00 C HETATM 630 O61 C2E A 501 32.623 3.987 4.174 1.00 23.59 O HETATM 631 N11 C2E A 501 33.035 4.384 6.365 1.00 25.00 N HETATM 632 C21 C2E A 501 33.197 3.984 7.683 1.00 24.24 C HETATM 633 N21 C2E A 501 33.462 4.941 8.578 1.00 25.28 N HETATM 634 N31 C2E A 501 33.100 2.714 8.081 1.00 22.58 N HETATM 635 C41 C2E A 501 32.830 1.871 7.056 1.00 23.31 C HETATM 0 HO2A C2E A 501 31.644 -0.531 11.335 1.00 23.55 H new HETATM 0 HO2' C2E A 501 26.836 -5.730 6.284 1.00 24.56 H new HETATM 0 HN24 C2E A 501 33.536 5.913 8.278 1.00 25.28 H new HETATM 0 HN23 C2E A 501 33.590 4.699 9.561 1.00 25.28 H new HETATM 0 HN22 C2E A 501 25.941 -1.833 2.073 1.00 23.60 H new HETATM 0 HN21 C2E A 501 25.858 -0.140 1.573 1.00 23.60 H new HETATM 0 HN11 C2E A 501 33.132 5.378 6.159 1.00 25.00 H new HETATM 0 H512 C2E A 501 32.067 -4.329 7.930 1.00 24.34 H new HETATM 0 H511 C2E A 501 30.867 -3.312 7.157 1.00 24.34 H new HETATM 0 H5'2 C2E A 501 28.111 -4.014 10.506 1.00 25.60 H new HETATM 0 H5'1 C2E A 501 26.532 -3.355 10.886 1.00 25.60 H new HETATM 0 HN1 C2E A 501 25.568 1.510 3.030 1.00 24.35 H new HETATM 0 H81 C2E A 501 32.259 -0.960 5.598 1.00 24.20 H new HETATM 0 H8 C2E A 501 25.157 -0.872 8.991 1.00 24.12 H new HETATM 0 H4A C2E A 501 32.243 -2.823 9.786 1.00 26.03 H new HETATM 0 H4' C2E A 501 26.609 -5.083 9.071 1.00 25.10 H new HETATM 0 H3A C2E A 501 29.935 -1.266 8.582 1.00 25.65 H new HETATM 0 H3' C2E A 501 28.383 -3.139 7.683 1.00 22.74 H new HETATM 0 H2A C2E A 501 31.024 0.828 9.183 1.00 24.34 H new HETATM 0 H2' C2E A 501 27.095 -3.188 5.617 1.00 24.36 H new HETATM 0 H1A C2E A 501 33.669 0.014 8.917 1.00 24.17 H new HETATM 0 H1' C2E A 501 24.581 -3.442 6.577 1.00 23.97 H new HETATM 658 P1 C2E A 502 32.219 9.927 1.697 1.00 23.09 P HETATM 659 O2P C2E A 502 33.231 10.970 1.977 1.00 22.92 O HETATM 660 O1P C2E A 502 31.062 10.245 0.830 1.00 20.03 O HETATM 661 O5' C2E A 502 31.662 9.379 3.116 1.00 23.30 O HETATM 662 C5' C2E A 502 30.395 8.701 3.237 1.00 24.34 C HETATM 663 C4' C2E A 502 30.071 8.386 4.713 1.00 26.03 C HETATM 664 O4' C2E A 502 28.969 7.472 4.799 1.00 25.66 O HETATM 665 C3' C2E A 502 31.207 7.725 5.495 1.00 25.65 C HETATM 666 O3' C2E A 502 32.076 8.740 6.031 1.00 26.70 O HETATM 667 C2' C2E A 502 30.463 7.015 6.630 1.00 24.34 C HETATM 668 O2' C2E A 502 30.289 7.885 7.756 1.00 23.55 O HETATM 669 C1' C2E A 502 29.107 6.667 5.995 1.00 24.17 C HETATM 670 N9 C2E A 502 28.937 5.223 5.622 1.00 24.45 N HETATM 671 C8 C2E A 502 28.758 4.656 4.380 1.00 24.20 C HETATM 672 N7 C2E A 502 28.617 3.362 4.400 1.00 23.82 N HETATM 673 C5 C2E A 502 28.702 3.031 5.745 1.00 23.12 C HETATM 674 C6 C2E A 502 28.615 1.760 6.374 1.00 24.00 C HETATM 675 O6 C2E A 502 28.434 0.664 5.852 1.00 23.59 O HETATM 676 N1 C2E A 502 28.753 1.858 7.749 1.00 25.00 N HETATM 677 C2 C2E A 502 28.953 3.042 8.442 1.00 24.24 C HETATM 678 N2 C2E A 502 29.071 2.955 9.770 1.00 25.28 N HETATM 679 N3 C2E A 502 29.033 4.237 7.849 1.00 22.58 N HETATM 680 C4 C2E A 502 28.899 4.157 6.504 1.00 23.31 C HETATM 681 P11 C2E A 502 33.662 8.481 6.229 1.00 23.22 P HETATM 682 O21 C2E A 502 34.300 9.773 6.572 1.00 27.82 O HETATM 683 O11 C2E A 502 33.827 7.319 7.128 1.00 26.89 O HETATM 684 O5A C2E A 502 34.139 8.040 4.742 1.00 25.51 O HETATM 685 C5A C2E A 502 34.854 8.938 3.869 1.00 25.60 C HETATM 686 C4A C2E A 502 34.991 8.367 2.440 1.00 25.10 C HETATM 687 O4A C2E A 502 36.023 7.373 2.420 1.00 25.66 O HETATM 688 C3A C2E A 502 33.720 7.705 1.880 1.00 22.74 C HETATM 689 O3A C2E A 502 32.986 8.644 1.067 1.00 22.93 O HETATM 690 C2A C2E A 502 34.272 6.593 0.987 1.00 24.36 C HETATM 691 O2A C2E A 502 34.484 7.063 -0.349 1.00 24.56 O HETATM 692 C1A C2E A 502 35.602 6.232 1.650 1.00 23.97 C HETATM 693 N91 C2E A 502 35.558 5.055 2.567 1.00 24.40 N HETATM 694 C81 C2E A 502 35.503 5.033 3.941 1.00 24.12 C HETATM 695 N71 C2E A 502 35.518 3.837 4.453 1.00 22.11 N HETATM 696 C51 C2E A 502 35.582 2.995 3.350 1.00 22.56 C HETATM 697 C61 C2E A 502 35.622 1.576 3.296 1.00 23.36 C HETATM 698 O61 C2E A 502 35.581 0.779 4.227 1.00 24.78 O HETATM 699 N11 C2E A 502 35.691 1.113 1.991 1.00 24.35 N HETATM 700 C21 C2E A 502 35.714 1.922 0.865 1.00 23.45 C HETATM 701 N21 C2E A 502 35.779 1.305 -0.319 1.00 23.60 N HETATM 702 N31 C2E A 502 35.673 3.259 0.917 1.00 24.32 N HETATM 703 C41 C2E A 502 35.609 3.724 2.189 1.00 23.20 C HETATM 0 HO2A C2E A 502 33.959 7.878 -0.496 1.00 24.56 H new HETATM 0 HO2' C2E A 502 30.973 8.587 7.736 1.00 23.55 H new HETATM 0 HN24 C2E A 502 35.809 0.286 -0.362 1.00 23.60 H new HETATM 0 HN23 C2E A 502 35.798 1.853 -1.179 1.00 23.60 H new HETATM 0 HN22 C2E A 502 29.219 3.798 10.325 1.00 25.28 H new HETATM 0 HN21 C2E A 502 29.013 2.046 10.229 1.00 25.28 H new HETATM 0 HN11 C2E A 502 35.728 0.104 1.849 1.00 24.35 H new HETATM 0 H512 C2E A 502 34.334 9.895 3.829 1.00 25.60 H new HETATM 0 H511 C2E A 502 35.845 9.130 4.279 1.00 25.60 H new HETATM 0 H5'2 C2E A 502 29.605 9.321 2.813 1.00 24.34 H new HETATM 0 H5'1 C2E A 502 30.418 7.776 2.661 1.00 24.34 H new HETATM 0 HN1 C2E A 502 28.704 0.996 8.291 1.00 25.00 H new HETATM 0 H81 C2E A 502 35.451 5.937 4.547 1.00 24.12 H new HETATM 0 H8 C2E A 502 28.736 5.240 3.460 1.00 24.20 H new HETATM 0 H4A C2E A 502 35.214 9.231 1.814 1.00 25.10 H new HETATM 0 H4' C2E A 502 29.863 9.364 5.148 1.00 26.03 H new HETATM 0 H3A C2E A 502 33.045 7.353 2.660 1.00 22.74 H new HETATM 0 H3' C2E A 502 31.827 7.057 4.898 1.00 25.65 H new HETATM 0 H2A C2E A 502 33.592 5.745 0.900 1.00 24.36 H new HETATM 0 H2' C2E A 502 30.997 6.144 7.010 1.00 24.34 H new HETATM 0 H1A C2E A 502 36.285 5.962 0.845 1.00 23.97 H new HETATM 0 H1' C2E A 502 28.343 6.871 6.745 1.00 24.17 H new