USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=14 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+ -175:sc= 0.382 (180deg=-0.292) USER MOD Set 1.2: A 501 C2E O2' : rot -12:sc= 0.814 USER MOD Single : A 139 SER OG : rot 180:sc= 0 USER MOD Single : A 140 LYS NZ :NH3+ -165:sc= -0.0253 (180deg=-0.333) USER MOD Single : A 150 TYR OH : rot 171:sc= 1.35 USER MOD Single : A 159 ASN :FLIP amide:sc= -0.324 F(o=-1.9,f=-0.32) 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+ -166:sc= -0.0183 (180deg=-0.243) USER MOD Single : A 168 LYS NZ :NH3+ 159:sc= -0.0516 (180deg=-0.467) USER MOD Single : A 174 SER OG : rot 180:sc= 0 USER MOD Single : A 501 C2E O2A : rot -13:sc= 0.286 USER MOD Single : A 502 C2E O2' : rot -29:sc= 0.277 USER MOD Single : A 502 C2E O2A : rot -17:sc= 0.37 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 139 4.722 6.782 -0.809 1.00 0.00 N ATOM 2 CA SER A 139 5.149 8.190 -1.061 1.00 0.00 C ATOM 3 C SER A 139 6.667 8.312 -0.865 1.00 0.00 C ATOM 4 O SER A 139 7.305 9.203 -1.431 1.00 0.00 O ATOM 5 CB SER A 139 4.398 9.125 -0.094 1.00 0.00 C ATOM 6 OG SER A 139 4.756 10.473 -0.368 1.00 0.00 O ATOM 0 HA SER A 139 4.910 8.475 -2.086 1.00 0.00 H new ATOM 0 HB2 SER A 139 3.322 8.993 -0.205 1.00 0.00 H new ATOM 0 HB3 SER A 139 4.645 8.874 0.938 1.00 0.00 H new ATOM 0 HG SER A 139 4.278 11.070 0.245 1.00 0.00 H new ATOM 14 N LYS A 140 7.234 7.405 -0.053 1.00 0.00 N ATOM 15 CA LYS A 140 8.682 7.389 0.237 1.00 0.00 C ATOM 16 C LYS A 140 9.482 6.969 -1.028 1.00 0.00 C ATOM 17 O LYS A 140 8.968 6.177 -1.822 1.00 0.00 O ATOM 18 CB LYS A 140 8.955 6.398 1.416 1.00 0.00 C ATOM 19 CG LYS A 140 8.465 4.945 1.076 1.00 0.00 C ATOM 20 CD LYS A 140 8.651 3.987 2.301 1.00 0.00 C ATOM 21 CE LYS A 140 8.195 2.543 1.950 1.00 0.00 C ATOM 22 NZ LYS A 140 6.749 2.553 1.583 1.00 0.00 N ATOM 0 H LYS A 140 6.710 6.668 0.418 1.00 0.00 H new ATOM 0 HA LYS A 140 9.008 8.389 0.524 1.00 0.00 H new ATOM 0 HB2 LYS A 140 10.022 6.380 1.637 1.00 0.00 H new ATOM 0 HB3 LYS A 140 8.449 6.752 2.314 1.00 0.00 H new ATOM 0 HG2 LYS A 140 7.414 4.970 0.786 1.00 0.00 H new ATOM 0 HG3 LYS A 140 9.022 4.560 0.222 1.00 0.00 H new ATOM 0 HD2 LYS A 140 9.698 3.978 2.605 1.00 0.00 H new ATOM 0 HD3 LYS A 140 8.076 4.358 3.149 1.00 0.00 H new ATOM 0 HE2 LYS A 140 8.788 2.154 1.123 1.00 0.00 H new ATOM 0 HE3 LYS A 140 8.361 1.881 2.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 6.381 1.580 1.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 6.221 3.132 2.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 6.636 2.953 0.630 1.00 0.00 H new ATOM 36 N PRO A 141 10.719 7.452 -1.240 1.00 0.00 N ATOM 37 CA PRO A 141 11.532 7.053 -2.445 1.00 0.00 C ATOM 38 C PRO A 141 12.152 5.665 -2.241 1.00 0.00 C ATOM 39 O PRO A 141 12.099 5.119 -1.135 1.00 0.00 O ATOM 40 CB PRO A 141 12.608 8.158 -2.519 1.00 0.00 C ATOM 41 CG PRO A 141 12.855 8.521 -1.082 1.00 0.00 C ATOM 42 CD PRO A 141 11.481 8.413 -0.387 1.00 0.00 C ATOM 0 HA PRO A 141 10.949 6.975 -3.363 1.00 0.00 H new ATOM 0 HB2 PRO A 141 13.517 7.799 -3.002 1.00 0.00 H new ATOM 0 HB3 PRO A 141 12.260 9.016 -3.093 1.00 0.00 H new ATOM 0 HG2 PRO A 141 13.580 7.846 -0.626 1.00 0.00 H new ATOM 0 HG3 PRO A 141 13.260 9.529 -0.996 1.00 0.00 H new ATOM 0 HD2 PRO A 141 11.579 8.048 0.636 1.00 0.00 H new ATOM 0 HD3 PRO A 141 10.983 9.381 -0.334 1.00 0.00 H new ATOM 50 N ARG A 142 12.734 5.097 -3.310 1.00 0.00 N ATOM 51 CA ARG A 142 13.358 3.761 -3.232 1.00 0.00 C ATOM 52 C ARG A 142 14.681 3.859 -2.436 1.00 0.00 C ATOM 53 O ARG A 142 14.712 4.512 -1.390 1.00 0.00 O ATOM 54 CB ARG A 142 13.576 3.193 -4.668 1.00 0.00 C ATOM 55 CG ARG A 142 12.230 3.169 -5.467 1.00 0.00 C ATOM 56 CD ARG A 142 12.445 2.619 -6.904 1.00 0.00 C ATOM 57 NE ARG A 142 12.977 1.247 -6.844 1.00 0.00 N ATOM 58 CZ ARG A 142 13.138 0.489 -7.941 1.00 0.00 C ATOM 59 NH1 ARG A 142 12.808 0.946 -9.121 1.00 0.00 N ATOM 60 NH2 ARG A 142 13.626 -0.715 -7.826 1.00 0.00 N ATOM 0 H ARG A 142 12.787 5.534 -4.230 1.00 0.00 H new ATOM 0 HA ARG A 142 12.702 3.068 -2.705 1.00 0.00 H new ATOM 0 HB2 ARG A 142 14.308 3.803 -5.198 1.00 0.00 H new ATOM 0 HB3 ARG A 142 13.986 2.185 -4.607 1.00 0.00 H new ATOM 0 HG2 ARG A 142 11.502 2.550 -4.942 1.00 0.00 H new ATOM 0 HG3 ARG A 142 11.815 4.176 -5.517 1.00 0.00 H new ATOM 0 HD2 ARG A 142 11.502 2.629 -7.451 1.00 0.00 H new ATOM 0 HD3 ARG A 142 13.136 3.262 -7.449 1.00 0.00 H new ATOM 0 HE ARG A 142 13.232 0.858 -5.936 1.00 0.00 H new ATOM 0 HH11 ARG A 142 12.424 1.886 -9.215 1.00 0.00 H new ATOM 0 HH12 ARG A 142 12.934 0.362 -9.948 1.00 0.00 H new ATOM 0 HH21 ARG A 142 13.883 -1.076 -6.907 1.00 0.00 H new ATOM 0 HH22 ARG A 142 13.751 -1.296 -8.655 1.00 0.00 H new ATOM 74 N GLU A 143 15.765 3.226 -2.935 1.00 0.00 N ATOM 75 CA GLU A 143 17.082 3.262 -2.270 1.00 0.00 C ATOM 76 C GLU A 143 16.955 2.849 -0.787 1.00 0.00 C ATOM 77 O GLU A 143 17.116 3.682 0.110 1.00 0.00 O ATOM 78 CB GLU A 143 17.669 4.706 -2.399 1.00 0.00 C ATOM 79 CG GLU A 143 19.180 4.756 -2.016 1.00 0.00 C ATOM 80 CD GLU A 143 20.043 3.992 -3.034 1.00 0.00 C ATOM 81 OE1 GLU A 143 20.066 4.402 -4.183 1.00 0.00 O ATOM 82 OE2 GLU A 143 20.661 3.010 -2.650 1.00 0.00 O ATOM 0 H GLU A 143 15.752 2.683 -3.798 1.00 0.00 H new ATOM 0 HA GLU A 143 17.756 2.552 -2.750 1.00 0.00 H new ATOM 0 HB2 GLU A 143 17.542 5.059 -3.422 1.00 0.00 H new ATOM 0 HB3 GLU A 143 17.109 5.384 -1.756 1.00 0.00 H new ATOM 0 HG2 GLU A 143 19.509 5.794 -1.964 1.00 0.00 H new ATOM 0 HG3 GLU A 143 19.320 4.327 -1.024 1.00 0.00 H new ATOM 89 N TRP A 144 16.599 1.583 -0.545 1.00 0.00 N ATOM 90 CA TRP A 144 16.377 1.084 0.829 1.00 0.00 C ATOM 91 C TRP A 144 17.195 -0.184 1.159 1.00 0.00 C ATOM 92 O TRP A 144 17.011 -1.225 0.524 1.00 0.00 O ATOM 93 CB TRP A 144 14.862 0.809 0.996 1.00 0.00 C ATOM 94 CG TRP A 144 14.488 0.767 2.455 1.00 0.00 C ATOM 95 CD1 TRP A 144 14.406 -0.354 3.200 1.00 0.00 C ATOM 96 CD2 TRP A 144 14.148 1.873 3.345 1.00 0.00 C ATOM 97 NE1 TRP A 144 14.041 -0.012 4.490 1.00 0.00 N ATOM 98 CE2 TRP A 144 13.863 1.347 4.627 1.00 0.00 C ATOM 99 CE3 TRP A 144 14.058 3.265 3.161 1.00 0.00 C ATOM 100 CZ2 TRP A 144 13.497 2.169 5.691 1.00 0.00 C ATOM 101 CZ3 TRP A 144 13.690 4.101 4.234 1.00 0.00 C ATOM 102 CH2 TRP A 144 13.408 3.553 5.497 1.00 0.00 C ATOM 0 H TRP A 144 16.457 0.884 -1.274 1.00 0.00 H new ATOM 0 HA TRP A 144 16.721 1.845 1.529 1.00 0.00 H new ATOM 0 HB2 TRP A 144 14.288 1.585 0.490 1.00 0.00 H new ATOM 0 HB3 TRP A 144 14.604 -0.138 0.522 1.00 0.00 H new ATOM 0 HD1 TRP A 144 14.595 -1.357 2.847 1.00 0.00 H new ATOM 0 HE1 TRP A 144 13.919 -0.684 5.247 1.00 0.00 H new ATOM 0 HE3 TRP A 144 14.272 3.695 2.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 144 13.283 1.741 6.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 144 13.624 5.169 4.085 1.00 0.00 H new ATOM 0 HH2 TRP A 144 13.123 4.197 6.316 1.00 0.00 H new ATOM 113 N VAL A 145 18.067 -0.077 2.187 1.00 0.00 N ATOM 114 CA VAL A 145 18.899 -1.204 2.665 1.00 0.00 C ATOM 115 C VAL A 145 18.443 -1.574 4.092 1.00 0.00 C ATOM 116 O VAL A 145 18.269 -0.680 4.928 1.00 0.00 O ATOM 117 CB VAL A 145 20.421 -0.800 2.625 1.00 0.00 C ATOM 118 CG1 VAL A 145 20.705 0.472 3.488 1.00 0.00 C ATOM 119 CG2 VAL A 145 21.333 -1.986 3.099 1.00 0.00 C ATOM 0 H VAL A 145 18.213 0.789 2.706 1.00 0.00 H new ATOM 0 HA VAL A 145 18.778 -2.074 2.020 1.00 0.00 H new ATOM 0 HB VAL A 145 20.661 -0.566 1.588 1.00 0.00 H new ATOM 0 HG11 VAL A 145 21.765 0.719 3.435 1.00 0.00 H new ATOM 0 HG12 VAL A 145 20.118 1.308 3.107 1.00 0.00 H new ATOM 0 HG13 VAL A 145 20.429 0.277 4.524 1.00 0.00 H new ATOM 0 HG21 VAL A 145 22.378 -1.679 3.061 1.00 0.00 H new ATOM 0 HG22 VAL A 145 21.072 -2.260 4.121 1.00 0.00 H new ATOM 0 HG23 VAL A 145 21.183 -2.844 2.444 1.00 0.00 H new ATOM 129 N GLU A 146 18.229 -2.879 4.359 1.00 0.00 N ATOM 130 CA GLU A 146 17.776 -3.341 5.694 1.00 0.00 C ATOM 131 C GLU A 146 18.837 -4.238 6.355 1.00 0.00 C ATOM 132 O GLU A 146 19.038 -5.383 5.939 1.00 0.00 O ATOM 133 CB GLU A 146 16.429 -4.121 5.575 1.00 0.00 C ATOM 134 CG GLU A 146 15.377 -3.302 4.782 1.00 0.00 C ATOM 135 CD GLU A 146 13.998 -3.980 4.837 1.00 0.00 C ATOM 136 OE1 GLU A 146 13.608 -4.577 3.845 1.00 0.00 O ATOM 137 OE2 GLU A 146 13.357 -3.891 5.872 1.00 0.00 O ATOM 0 H GLU A 146 18.360 -3.627 3.678 1.00 0.00 H new ATOM 0 HA GLU A 146 17.625 -2.460 6.318 1.00 0.00 H new ATOM 0 HB2 GLU A 146 16.601 -5.076 5.078 1.00 0.00 H new ATOM 0 HB3 GLU A 146 16.045 -4.344 6.571 1.00 0.00 H new ATOM 0 HG2 GLU A 146 15.308 -2.295 5.194 1.00 0.00 H new ATOM 0 HG3 GLU A 146 15.696 -3.201 3.745 1.00 0.00 H new ATOM 144 N ALA A 147 19.484 -3.705 7.405 1.00 0.00 N ATOM 145 CA ALA A 147 20.507 -4.429 8.180 1.00 0.00 C ATOM 146 C ALA A 147 20.062 -4.450 9.649 1.00 0.00 C ATOM 147 O ALA A 147 19.294 -3.586 10.076 1.00 0.00 O ATOM 148 CB ALA A 147 21.876 -3.740 8.016 1.00 0.00 C ATOM 0 H ALA A 147 19.312 -2.758 7.741 1.00 0.00 H new ATOM 0 HA ALA A 147 20.613 -5.453 7.821 1.00 0.00 H new ATOM 0 HB1 ALA A 147 22.627 -4.281 8.592 1.00 0.00 H new ATOM 0 HB2 ALA A 147 22.158 -3.738 6.963 1.00 0.00 H new ATOM 0 HB3 ALA A 147 21.812 -2.713 8.377 1.00 0.00 H new ATOM 154 N VAL A 148 20.500 -5.466 10.407 1.00 0.00 N ATOM 155 CA VAL A 148 20.079 -5.648 11.808 1.00 0.00 C ATOM 156 C VAL A 148 20.337 -4.423 12.701 1.00 0.00 C ATOM 157 O VAL A 148 19.507 -4.115 13.565 1.00 0.00 O ATOM 158 CB VAL A 148 20.811 -6.910 12.395 1.00 0.00 C ATOM 159 CG1 VAL A 148 20.419 -8.190 11.584 1.00 0.00 C ATOM 160 CG2 VAL A 148 22.370 -6.723 12.350 1.00 0.00 C ATOM 0 H VAL A 148 21.149 -6.179 10.073 1.00 0.00 H new ATOM 0 HA VAL A 148 18.998 -5.786 11.804 1.00 0.00 H new ATOM 0 HB VAL A 148 20.499 -7.027 13.433 1.00 0.00 H new ATOM 0 HG11 VAL A 148 20.933 -9.056 12.001 1.00 0.00 H new ATOM 0 HG12 VAL A 148 19.342 -8.343 11.644 1.00 0.00 H new ATOM 0 HG13 VAL A 148 20.709 -8.063 10.541 1.00 0.00 H new ATOM 0 HG21 VAL A 148 22.855 -7.609 12.761 1.00 0.00 H new ATOM 0 HG22 VAL A 148 22.690 -6.581 11.318 1.00 0.00 H new ATOM 0 HG23 VAL A 148 22.649 -5.850 12.940 1.00 0.00 H new ATOM 170 N ALA A 149 21.472 -3.740 12.513 1.00 0.00 N ATOM 171 CA ALA A 149 21.798 -2.567 13.343 1.00 0.00 C ATOM 172 C ALA A 149 21.436 -1.255 12.629 1.00 0.00 C ATOM 173 O ALA A 149 21.182 -0.241 13.286 1.00 0.00 O ATOM 174 CB ALA A 149 23.315 -2.582 13.649 1.00 0.00 C ATOM 0 H ALA A 149 22.171 -3.971 11.807 1.00 0.00 H new ATOM 0 HA ALA A 149 21.217 -2.620 14.264 1.00 0.00 H new ATOM 0 HB1 ALA A 149 23.571 -1.719 14.263 1.00 0.00 H new ATOM 0 HB2 ALA A 149 23.569 -3.497 14.185 1.00 0.00 H new ATOM 0 HB3 ALA A 149 23.875 -2.541 12.715 1.00 0.00 H new ATOM 180 N TYR A 150 21.412 -1.298 11.283 1.00 0.00 N ATOM 181 CA TYR A 150 21.074 -0.120 10.461 1.00 0.00 C ATOM 182 C TYR A 150 19.809 -0.362 9.620 1.00 0.00 C ATOM 183 O TYR A 150 19.755 -1.319 8.846 1.00 0.00 O ATOM 184 CB TYR A 150 22.272 0.266 9.550 1.00 0.00 C ATOM 185 CG TYR A 150 21.974 1.597 8.829 1.00 0.00 C ATOM 186 CD1 TYR A 150 22.099 2.822 9.523 1.00 0.00 C ATOM 187 CD2 TYR A 150 21.557 1.608 7.480 1.00 0.00 C ATOM 188 CE1 TYR A 150 21.811 4.032 8.874 1.00 0.00 C ATOM 189 CE2 TYR A 150 21.274 2.823 6.842 1.00 0.00 C ATOM 190 CZ TYR A 150 21.402 4.032 7.537 1.00 0.00 C ATOM 191 OH TYR A 150 21.120 5.225 6.903 1.00 0.00 O ATOM 0 H TYR A 150 21.623 -2.136 10.742 1.00 0.00 H new ATOM 0 HA TYR A 150 20.866 0.710 11.137 1.00 0.00 H new ATOM 0 HB2 TYR A 150 23.179 0.361 10.147 1.00 0.00 H new ATOM 0 HB3 TYR A 150 22.453 -0.522 8.819 1.00 0.00 H new ATOM 0 HD1 TYR A 150 22.417 2.827 10.555 1.00 0.00 H new ATOM 0 HD2 TYR A 150 21.456 0.679 6.939 1.00 0.00 H new ATOM 0 HE1 TYR A 150 21.905 4.966 9.408 1.00 0.00 H new ATOM 0 HE2 TYR A 150 20.956 2.827 5.810 1.00 0.00 H new ATOM 0 HH TYR A 150 20.985 5.063 5.946 1.00 0.00 H new ATOM 201 N VAL A 151 18.829 0.544 9.739 1.00 0.00 N ATOM 202 CA VAL A 151 17.587 0.484 8.951 1.00 0.00 C ATOM 203 C VAL A 151 17.359 1.890 8.387 1.00 0.00 C ATOM 204 O VAL A 151 17.232 2.848 9.153 1.00 0.00 O ATOM 205 CB VAL A 151 16.382 0.035 9.850 1.00 0.00 C ATOM 206 CG1 VAL A 151 15.053 -0.042 9.019 1.00 0.00 C ATOM 207 CG2 VAL A 151 16.685 -1.361 10.493 1.00 0.00 C ATOM 0 H VAL A 151 18.873 1.336 10.380 1.00 0.00 H new ATOM 0 HA VAL A 151 17.667 -0.247 8.146 1.00 0.00 H new ATOM 0 HB VAL A 151 16.252 0.778 10.637 1.00 0.00 H new ATOM 0 HG11 VAL A 151 14.236 -0.356 9.668 1.00 0.00 H new ATOM 0 HG12 VAL A 151 14.828 0.939 8.601 1.00 0.00 H new ATOM 0 HG13 VAL A 151 15.171 -0.763 8.210 1.00 0.00 H new ATOM 0 HG21 VAL A 151 15.844 -1.665 11.115 1.00 0.00 H new ATOM 0 HG22 VAL A 151 16.839 -2.099 9.705 1.00 0.00 H new ATOM 0 HG23 VAL A 151 17.584 -1.292 11.106 1.00 0.00 H new ATOM 217 N GLY A 152 17.332 2.006 7.050 1.00 0.00 N ATOM 218 CA GLY A 152 17.149 3.302 6.385 1.00 0.00 C ATOM 219 C GLY A 152 17.909 3.330 5.053 1.00 0.00 C ATOM 220 O GLY A 152 18.474 2.312 4.656 1.00 0.00 O ATOM 0 H GLY A 152 17.435 1.218 6.410 1.00 0.00 H new ATOM 0 HA2 GLY A 152 16.088 3.482 6.210 1.00 0.00 H new ATOM 0 HA3 GLY A 152 17.506 4.104 7.032 1.00 0.00 H new ATOM 224 N PRO A 153 17.943 4.465 4.349 1.00 0.00 N ATOM 225 CA PRO A 153 18.672 4.579 3.036 1.00 0.00 C ATOM 226 C PRO A 153 20.199 4.458 3.201 1.00 0.00 C ATOM 227 O PRO A 153 20.750 4.742 4.264 1.00 0.00 O ATOM 228 CB PRO A 153 18.253 5.969 2.494 1.00 0.00 C ATOM 229 CG PRO A 153 17.891 6.762 3.714 1.00 0.00 C ATOM 230 CD PRO A 153 17.291 5.753 4.709 1.00 0.00 C ATOM 0 HA PRO A 153 18.414 3.771 2.351 1.00 0.00 H new ATOM 0 HB2 PRO A 153 19.067 6.440 1.943 1.00 0.00 H new ATOM 0 HB3 PRO A 153 17.409 5.889 1.809 1.00 0.00 H new ATOM 0 HG2 PRO A 153 18.768 7.252 4.136 1.00 0.00 H new ATOM 0 HG3 PRO A 153 17.173 7.546 3.472 1.00 0.00 H new ATOM 0 HD2 PRO A 153 17.504 6.034 5.740 1.00 0.00 H new ATOM 0 HD3 PRO A 153 16.207 5.693 4.612 1.00 0.00 H new ATOM 238 N ASP A 154 20.850 4.029 2.117 1.00 0.00 N ATOM 239 CA ASP A 154 22.305 3.827 2.049 1.00 0.00 C ATOM 240 C ASP A 154 23.084 5.141 2.218 1.00 0.00 C ATOM 241 O ASP A 154 22.814 6.127 1.528 1.00 0.00 O ATOM 242 CB ASP A 154 22.619 3.205 0.663 1.00 0.00 C ATOM 243 CG ASP A 154 24.092 2.836 0.493 1.00 0.00 C ATOM 244 OD1 ASP A 154 24.412 2.240 -0.523 1.00 0.00 O ATOM 245 OD2 ASP A 154 24.869 3.139 1.375 1.00 0.00 O ATOM 0 H ASP A 154 20.374 3.807 1.243 1.00 0.00 H new ATOM 0 HA ASP A 154 22.615 3.173 2.864 1.00 0.00 H new ATOM 0 HB2 ASP A 154 22.009 2.313 0.525 1.00 0.00 H new ATOM 0 HB3 ASP A 154 22.334 3.910 -0.118 1.00 0.00 H new ATOM 250 N ARG A 155 24.051 5.127 3.144 1.00 0.00 N ATOM 251 CA ARG A 155 24.896 6.301 3.431 1.00 0.00 C ATOM 252 C ARG A 155 26.019 6.436 2.383 1.00 0.00 C ATOM 253 O ARG A 155 26.817 7.374 2.444 1.00 0.00 O ATOM 254 CB ARG A 155 25.496 6.164 4.865 1.00 0.00 C ATOM 255 CG ARG A 155 24.377 6.282 5.954 1.00 0.00 C ATOM 256 CD ARG A 155 24.935 5.999 7.379 1.00 0.00 C ATOM 257 NE ARG A 155 25.154 4.550 7.582 1.00 0.00 N ATOM 258 CZ ARG A 155 25.488 4.043 8.779 1.00 0.00 C ATOM 259 NH1 ARG A 155 25.709 4.827 9.802 1.00 0.00 N ATOM 260 NH2 ARG A 155 25.600 2.757 8.915 1.00 0.00 N ATOM 0 H ARG A 155 24.271 4.310 3.713 1.00 0.00 H new ATOM 0 HA ARG A 155 24.285 7.202 3.380 1.00 0.00 H new ATOM 0 HB2 ARG A 155 26.002 5.204 4.961 1.00 0.00 H new ATOM 0 HB3 ARG A 155 26.247 6.938 5.025 1.00 0.00 H new ATOM 0 HG2 ARG A 155 23.943 7.281 5.924 1.00 0.00 H new ATOM 0 HG3 ARG A 155 23.575 5.579 5.730 1.00 0.00 H new ATOM 0 HD2 ARG A 155 25.873 6.536 7.520 1.00 0.00 H new ATOM 0 HD3 ARG A 155 24.238 6.374 8.128 1.00 0.00 H new ATOM 0 HE ARG A 155 25.048 3.918 6.789 1.00 0.00 H new ATOM 0 HH11 ARG A 155 25.628 5.838 9.696 1.00 0.00 H new ATOM 0 HH12 ARG A 155 25.962 4.427 10.706 1.00 0.00 H new ATOM 0 HH21 ARG A 155 25.435 2.143 8.117 1.00 0.00 H new ATOM 0 HH22 ARG A 155 25.853 2.360 9.820 1.00 0.00 H new ATOM 274 N ARG A 156 26.062 5.490 1.427 1.00 0.00 N ATOM 275 CA ARG A 156 27.078 5.477 0.347 1.00 0.00 C ATOM 276 C ARG A 156 26.533 6.170 -0.912 1.00 0.00 C ATOM 277 O ARG A 156 25.422 5.881 -1.361 1.00 0.00 O ATOM 278 CB ARG A 156 27.471 4.007 0.007 1.00 0.00 C ATOM 279 CG ARG A 156 28.037 3.289 1.277 1.00 0.00 C ATOM 280 CD ARG A 156 28.340 1.792 1.010 1.00 0.00 C ATOM 281 NE ARG A 156 28.670 1.136 2.285 1.00 0.00 N ATOM 282 CZ ARG A 156 28.857 -0.184 2.397 1.00 0.00 C ATOM 283 NH1 ARG A 156 28.879 -0.953 1.339 1.00 0.00 N ATOM 284 NH2 ARG A 156 29.027 -0.701 3.580 1.00 0.00 N ATOM 0 H ARG A 156 25.400 4.716 1.377 1.00 0.00 H new ATOM 0 HA ARG A 156 27.959 6.018 0.693 1.00 0.00 H new ATOM 0 HB2 ARG A 156 26.601 3.468 -0.366 1.00 0.00 H new ATOM 0 HB3 ARG A 156 28.217 3.997 -0.788 1.00 0.00 H new ATOM 0 HG2 ARG A 156 28.948 3.791 1.602 1.00 0.00 H new ATOM 0 HG3 ARG A 156 27.318 3.374 2.092 1.00 0.00 H new ATOM 0 HD2 ARG A 156 27.478 1.309 0.550 1.00 0.00 H new ATOM 0 HD3 ARG A 156 29.170 1.695 0.310 1.00 0.00 H new ATOM 0 HE ARG A 156 28.760 1.713 3.121 1.00 0.00 H new ATOM 0 HH11 ARG A 156 28.753 -0.548 0.411 1.00 0.00 H new ATOM 0 HH12 ARG A 156 29.023 -1.958 1.442 1.00 0.00 H new ATOM 0 HH21 ARG A 156 29.016 -0.101 4.405 1.00 0.00 H new ATOM 0 HH22 ARG A 156 29.171 -1.706 3.682 1.00 0.00 H new ATOM 298 N ARG A 157 27.343 7.079 -1.472 1.00 0.00 N ATOM 299 CA ARG A 157 26.992 7.834 -2.684 1.00 0.00 C ATOM 300 C ARG A 157 28.271 8.302 -3.392 1.00 0.00 C ATOM 301 O ARG A 157 28.214 8.763 -4.536 1.00 0.00 O ATOM 302 CB ARG A 157 26.088 9.053 -2.324 1.00 0.00 C ATOM 303 CG ARG A 157 26.781 9.997 -1.279 1.00 0.00 C ATOM 304 CD ARG A 157 25.856 11.185 -0.896 1.00 0.00 C ATOM 305 NE ARG A 157 26.551 12.070 0.055 1.00 0.00 N ATOM 306 CZ ARG A 157 26.004 13.207 0.513 1.00 0.00 C ATOM 307 NH1 ARG A 157 24.812 13.577 0.123 1.00 0.00 N ATOM 308 NH2 ARG A 157 26.669 13.952 1.355 1.00 0.00 N ATOM 0 H ARG A 157 28.262 7.312 -1.097 1.00 0.00 H new ATOM 0 HA ARG A 157 26.433 7.184 -3.358 1.00 0.00 H new ATOM 0 HB2 ARG A 157 25.859 9.616 -3.228 1.00 0.00 H new ATOM 0 HB3 ARG A 157 25.140 8.697 -1.921 1.00 0.00 H new ATOM 0 HG2 ARG A 157 27.037 9.429 -0.385 1.00 0.00 H new ATOM 0 HG3 ARG A 157 27.715 10.378 -1.692 1.00 0.00 H new ATOM 0 HD2 ARG A 157 25.577 11.743 -1.789 1.00 0.00 H new ATOM 0 HD3 ARG A 157 24.933 10.811 -0.452 1.00 0.00 H new ATOM 0 HE ARG A 157 27.483 11.809 0.377 1.00 0.00 H new ATOM 0 HH11 ARG A 157 24.289 13.000 -0.535 1.00 0.00 H new ATOM 0 HH12 ARG A 157 24.405 14.443 0.477 1.00 0.00 H new ATOM 0 HH21 ARG A 157 27.600 13.669 1.662 1.00 0.00 H new ATOM 0 HH22 ARG A 157 26.258 14.817 1.706 1.00 0.00 H new ATOM 322 N PHE A 158 29.420 8.141 -2.716 1.00 0.00 N ATOM 323 CA PHE A 158 30.739 8.497 -3.268 1.00 0.00 C ATOM 324 C PHE A 158 31.567 7.214 -3.435 1.00 0.00 C ATOM 325 O PHE A 158 31.937 6.608 -2.424 1.00 0.00 O ATOM 326 CB PHE A 158 31.456 9.483 -2.295 1.00 0.00 C ATOM 327 CG PHE A 158 32.455 10.372 -3.060 1.00 0.00 C ATOM 328 CD1 PHE A 158 33.849 10.139 -2.975 1.00 0.00 C ATOM 329 CD2 PHE A 158 31.979 11.438 -3.857 1.00 0.00 C ATOM 330 CE1 PHE A 158 34.744 10.961 -3.678 1.00 0.00 C ATOM 331 CE2 PHE A 158 32.882 12.254 -4.557 1.00 0.00 C ATOM 332 CZ PHE A 158 34.263 12.017 -4.467 1.00 0.00 C ATOM 0 H PHE A 158 29.462 7.760 -1.771 1.00 0.00 H new ATOM 0 HA PHE A 158 30.626 8.982 -4.238 1.00 0.00 H new ATOM 0 HB2 PHE A 158 30.717 10.107 -1.792 1.00 0.00 H new ATOM 0 HB3 PHE A 158 31.979 8.922 -1.521 1.00 0.00 H new ATOM 0 HD1 PHE A 158 34.224 9.328 -2.369 1.00 0.00 H new ATOM 0 HD2 PHE A 158 30.918 11.625 -3.928 1.00 0.00 H new ATOM 0 HE1 PHE A 158 35.807 10.780 -3.611 1.00 0.00 H new ATOM 0 HE2 PHE A 158 32.513 13.066 -5.166 1.00 0.00 H new ATOM 0 HZ PHE A 158 34.955 12.648 -5.005 1.00 0.00 H new ATOM 342 N ASN A 159 31.879 6.792 -4.678 1.00 0.00 N ATOM 343 CA ASN A 159 32.690 5.584 -4.896 1.00 0.00 C ATOM 344 C ASN A 159 34.096 6.059 -5.282 1.00 0.00 C ATOM 345 O ASN A 159 34.250 6.701 -6.324 1.00 0.00 O ATOM 346 CB ASN A 159 32.043 4.733 -6.019 1.00 0.00 C ATOM 347 CG ASN A 159 32.840 3.449 -6.266 1.00 0.00 C ATOM 348 OD1 ASN A 159 34.056 3.540 -6.714 1.00 0.00 O flip ATOM 349 ND2 ASN A 159 32.340 2.343 -6.047 1.00 0.00 N flip ATOM 0 H ASN A 159 31.585 7.265 -5.533 1.00 0.00 H new ATOM 0 HA ASN A 159 32.746 4.958 -4.005 1.00 0.00 H new ATOM 0 HB2 ASN A 159 31.018 4.482 -5.745 1.00 0.00 H new ATOM 0 HB3 ASN A 159 31.993 5.316 -6.938 1.00 0.00 H new ATOM 0 HD21 ASN A 159 31.385 2.276 -5.695 1.00 0.00 H new ATOM 0 HD22 ASN A 159 32.882 1.496 -6.218 1.00 0.00 H new ATOM 356 N SER A 160 35.112 5.750 -4.456 1.00 0.00 N ATOM 357 CA SER A 160 36.499 6.162 -4.738 1.00 0.00 C ATOM 358 C SER A 160 37.337 4.940 -5.132 1.00 0.00 C ATOM 359 O SER A 160 37.705 4.168 -4.237 1.00 0.00 O ATOM 360 CB SER A 160 37.079 6.792 -3.450 1.00 0.00 C ATOM 361 OG SER A 160 38.452 7.113 -3.652 1.00 0.00 O ATOM 0 H SER A 160 35.000 5.219 -3.592 1.00 0.00 H new ATOM 0 HA SER A 160 36.520 6.878 -5.559 1.00 0.00 H new ATOM 0 HB2 SER A 160 36.520 7.690 -3.189 1.00 0.00 H new ATOM 0 HB3 SER A 160 36.976 6.098 -2.616 1.00 0.00 H new ATOM 0 HG SER A 160 38.818 7.513 -2.836 1.00 0.00 H new ATOM 367 N ALA A 161 37.668 4.716 -6.417 1.00 0.00 N ATOM 368 CA ALA A 161 38.485 3.543 -6.796 1.00 0.00 C ATOM 369 C ALA A 161 39.957 3.763 -6.406 1.00 0.00 C ATOM 370 O ALA A 161 40.768 2.836 -6.441 1.00 0.00 O ATOM 371 CB ALA A 161 38.358 3.299 -8.318 1.00 0.00 C ATOM 0 H ALA A 161 37.392 5.314 -7.195 1.00 0.00 H new ATOM 0 HA ALA A 161 38.122 2.665 -6.261 1.00 0.00 H new ATOM 0 HB1 ALA A 161 38.960 2.435 -8.599 1.00 0.00 H new ATOM 0 HB2 ALA A 161 37.314 3.112 -8.571 1.00 0.00 H new ATOM 0 HB3 ALA A 161 38.711 4.178 -8.858 1.00 0.00 H new ATOM 377 N ASP A 162 40.264 5.020 -6.052 1.00 0.00 N ATOM 378 CA ASP A 162 41.618 5.454 -5.660 1.00 0.00 C ATOM 379 C ASP A 162 41.698 5.671 -4.137 1.00 0.00 C ATOM 380 O ASP A 162 42.442 6.541 -3.668 1.00 0.00 O ATOM 381 CB ASP A 162 41.945 6.776 -6.414 1.00 0.00 C ATOM 382 CG ASP A 162 40.920 7.871 -6.074 1.00 0.00 C ATOM 383 OD1 ASP A 162 40.967 8.373 -4.962 1.00 0.00 O ATOM 384 OD2 ASP A 162 40.107 8.190 -6.928 1.00 0.00 O ATOM 0 H ASP A 162 39.575 5.772 -6.029 1.00 0.00 H new ATOM 0 HA ASP A 162 42.343 4.684 -5.924 1.00 0.00 H new ATOM 0 HB2 ASP A 162 42.946 7.114 -6.146 1.00 0.00 H new ATOM 0 HB3 ASP A 162 41.947 6.595 -7.489 1.00 0.00 H new ATOM 389 N TYR A 163 40.913 4.897 -3.369 1.00 0.00 N ATOM 390 CA TYR A 163 40.883 5.037 -1.905 1.00 0.00 C ATOM 391 C TYR A 163 42.165 4.463 -1.270 1.00 0.00 C ATOM 392 O TYR A 163 42.438 3.268 -1.409 1.00 0.00 O ATOM 393 CB TYR A 163 39.637 4.301 -1.359 1.00 0.00 C ATOM 394 CG TYR A 163 39.583 4.384 0.175 1.00 0.00 C ATOM 395 CD1 TYR A 163 39.877 3.253 0.968 1.00 0.00 C ATOM 396 CD2 TYR A 163 39.245 5.601 0.800 1.00 0.00 C ATOM 397 CE1 TYR A 163 39.830 3.347 2.365 1.00 0.00 C ATOM 398 CE2 TYR A 163 39.201 5.683 2.201 1.00 0.00 C ATOM 399 CZ TYR A 163 39.492 4.558 2.979 1.00 0.00 C ATOM 400 OH TYR A 163 39.449 4.644 4.356 1.00 0.00 O ATOM 0 H TYR A 163 40.295 4.173 -3.735 1.00 0.00 H new ATOM 0 HA TYR A 163 40.831 6.095 -1.647 1.00 0.00 H new ATOM 0 HB2 TYR A 163 38.734 4.740 -1.784 1.00 0.00 H new ATOM 0 HB3 TYR A 163 39.660 3.257 -1.671 1.00 0.00 H new ATOM 0 HD1 TYR A 163 40.138 2.316 0.498 1.00 0.00 H new ATOM 0 HD2 TYR A 163 39.020 6.471 0.201 1.00 0.00 H new ATOM 0 HE1 TYR A 163 40.056 2.481 2.970 1.00 0.00 H new ATOM 0 HE2 TYR A 163 38.942 6.616 2.679 1.00 0.00 H new ATOM 0 HH TYR A 163 39.199 5.554 4.619 1.00 0.00 H new ATOM 410 N LYS A 164 42.929 5.321 -0.566 1.00 0.00 N ATOM 411 CA LYS A 164 44.174 4.904 0.109 1.00 0.00 C ATOM 412 C LYS A 164 43.938 4.773 1.630 1.00 0.00 C ATOM 413 O LYS A 164 43.922 5.764 2.360 1.00 0.00 O ATOM 414 CB LYS A 164 45.329 5.911 -0.201 1.00 0.00 C ATOM 415 CG LYS A 164 44.899 7.403 0.021 1.00 0.00 C ATOM 416 CD LYS A 164 46.105 8.370 -0.246 1.00 0.00 C ATOM 417 CE LYS A 164 45.701 9.851 -0.008 1.00 0.00 C ATOM 418 NZ LYS A 164 44.616 10.232 -0.957 1.00 0.00 N ATOM 0 H LYS A 164 42.705 6.309 -0.450 1.00 0.00 H new ATOM 0 HA LYS A 164 44.472 3.928 -0.273 1.00 0.00 H new ATOM 0 HB2 LYS A 164 46.185 5.684 0.435 1.00 0.00 H new ATOM 0 HB3 LYS A 164 45.654 5.779 -1.233 1.00 0.00 H new ATOM 0 HG2 LYS A 164 44.072 7.652 -0.644 1.00 0.00 H new ATOM 0 HG3 LYS A 164 44.538 7.535 1.041 1.00 0.00 H new ATOM 0 HD2 LYS A 164 46.937 8.108 0.408 1.00 0.00 H new ATOM 0 HD3 LYS A 164 46.454 8.246 -1.271 1.00 0.00 H new ATOM 0 HE2 LYS A 164 45.363 9.986 1.020 1.00 0.00 H new ATOM 0 HE3 LYS A 164 46.565 10.501 -0.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 164 44.510 11.267 -0.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 164 44.858 9.901 -1.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 164 43.722 9.795 -0.656 1.00 0.00 H new ATOM 432 N GLY A 165 43.752 3.525 2.091 1.00 0.00 N ATOM 433 CA GLY A 165 43.517 3.230 3.515 1.00 0.00 C ATOM 434 C GLY A 165 42.875 1.843 3.667 1.00 0.00 C ATOM 435 O GLY A 165 42.636 1.182 2.660 1.00 0.00 O ATOM 0 H GLY A 165 43.760 2.698 1.493 1.00 0.00 H new ATOM 0 HA2 GLY A 165 44.459 3.265 4.062 1.00 0.00 H new ATOM 0 HA3 GLY A 165 42.867 3.990 3.950 1.00 0.00 H new ATOM 439 N PRO A 166 42.587 1.374 4.887 1.00 0.00 N ATOM 440 CA PRO A 166 41.948 0.016 5.099 1.00 0.00 C ATOM 441 C PRO A 166 40.491 -0.043 4.577 1.00 0.00 C ATOM 442 O PRO A 166 39.692 0.852 4.859 1.00 0.00 O ATOM 443 CB PRO A 166 41.998 -0.193 6.640 1.00 0.00 C ATOM 444 CG PRO A 166 42.956 0.849 7.154 1.00 0.00 C ATOM 445 CD PRO A 166 42.826 2.040 6.193 1.00 0.00 C ATOM 0 HA PRO A 166 42.472 -0.763 4.546 1.00 0.00 H new ATOM 0 HB2 PRO A 166 41.010 -0.072 7.085 1.00 0.00 H new ATOM 0 HB3 PRO A 166 42.339 -1.198 6.889 1.00 0.00 H new ATOM 0 HG2 PRO A 166 42.708 1.140 8.175 1.00 0.00 H new ATOM 0 HG3 PRO A 166 43.977 0.468 7.170 1.00 0.00 H new ATOM 0 HD2 PRO A 166 42.002 2.697 6.470 1.00 0.00 H new ATOM 0 HD3 PRO A 166 43.729 2.650 6.178 1.00 0.00 H new ATOM 453 N ARG A 167 40.157 -1.131 3.852 1.00 0.00 N ATOM 454 CA ARG A 167 38.798 -1.365 3.308 1.00 0.00 C ATOM 455 C ARG A 167 38.018 -2.216 4.324 1.00 0.00 C ATOM 456 O ARG A 167 38.613 -3.120 4.920 1.00 0.00 O ATOM 457 CB ARG A 167 38.879 -2.133 1.949 1.00 0.00 C ATOM 458 CG ARG A 167 39.273 -1.202 0.745 1.00 0.00 C ATOM 459 CD ARG A 167 40.711 -0.632 0.882 1.00 0.00 C ATOM 460 NE ARG A 167 41.679 -1.718 1.119 1.00 0.00 N ATOM 461 CZ ARG A 167 43.010 -1.542 1.037 1.00 0.00 C ATOM 462 NH1 ARG A 167 43.516 -0.378 0.722 1.00 0.00 N ATOM 463 NH2 ARG A 167 43.808 -2.549 1.270 1.00 0.00 N ATOM 0 H ARG A 167 40.820 -1.873 3.626 1.00 0.00 H new ATOM 0 HA ARG A 167 38.301 -0.410 3.138 1.00 0.00 H new ATOM 0 HB2 ARG A 167 39.610 -2.937 2.035 1.00 0.00 H new ATOM 0 HB3 ARG A 167 37.915 -2.598 1.742 1.00 0.00 H new ATOM 0 HG2 ARG A 167 39.195 -1.764 -0.186 1.00 0.00 H new ATOM 0 HG3 ARG A 167 38.563 -0.377 0.680 1.00 0.00 H new ATOM 0 HD2 ARG A 167 40.980 -0.089 -0.024 1.00 0.00 H new ATOM 0 HD3 ARG A 167 40.748 0.082 1.705 1.00 0.00 H new ATOM 0 HE ARG A 167 41.324 -2.644 1.356 1.00 0.00 H new ATOM 0 HH11 ARG A 167 42.899 0.412 0.534 1.00 0.00 H new ATOM 0 HH12 ARG A 167 44.528 -0.260 0.664 1.00 0.00 H new ATOM 0 HH21 ARG A 167 43.421 -3.461 1.512 1.00 0.00 H new ATOM 0 HH22 ARG A 167 44.818 -2.424 1.210 1.00 0.00 H new ATOM 477 N LYS A 168 36.699 -1.952 4.517 1.00 0.00 N ATOM 478 CA LYS A 168 35.889 -2.751 5.477 1.00 0.00 C ATOM 479 C LYS A 168 34.490 -3.071 4.906 1.00 0.00 C ATOM 480 O LYS A 168 33.625 -3.552 5.643 1.00 0.00 O ATOM 481 CB LYS A 168 35.726 -2.012 6.846 1.00 0.00 C ATOM 482 CG LYS A 168 37.097 -1.550 7.460 1.00 0.00 C ATOM 483 CD LYS A 168 37.499 -0.100 7.011 1.00 0.00 C ATOM 484 CE LYS A 168 36.682 0.991 7.760 1.00 0.00 C ATOM 485 NZ LYS A 168 36.993 0.937 9.218 1.00 0.00 N ATOM 0 H LYS A 168 36.185 -1.214 4.036 1.00 0.00 H new ATOM 0 HA LYS A 168 36.430 -3.683 5.639 1.00 0.00 H new ATOM 0 HB2 LYS A 168 35.084 -1.142 6.709 1.00 0.00 H new ATOM 0 HB3 LYS A 168 35.222 -2.672 7.552 1.00 0.00 H new ATOM 0 HG2 LYS A 168 37.035 -1.586 8.548 1.00 0.00 H new ATOM 0 HG3 LYS A 168 37.879 -2.249 7.162 1.00 0.00 H new ATOM 0 HD2 LYS A 168 38.562 0.054 7.194 1.00 0.00 H new ATOM 0 HD3 LYS A 168 37.342 0.003 5.937 1.00 0.00 H new ATOM 0 HE2 LYS A 168 36.923 1.977 7.363 1.00 0.00 H new ATOM 0 HE3 LYS A 168 35.615 0.835 7.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 168 36.749 1.847 9.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 168 36.440 0.177 9.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 168 38.007 0.749 9.350 1.00 0.00 H new ATOM 499 N ARG A 169 34.276 -2.817 3.601 1.00 0.00 N ATOM 500 CA ARG A 169 32.970 -3.091 2.954 1.00 0.00 C ATOM 501 C ARG A 169 32.958 -4.482 2.300 1.00 0.00 C ATOM 502 O ARG A 169 33.899 -4.853 1.595 1.00 0.00 O ATOM 503 CB ARG A 169 32.675 -2.048 1.847 1.00 0.00 C ATOM 504 CG ARG A 169 32.496 -0.611 2.426 1.00 0.00 C ATOM 505 CD ARG A 169 32.240 0.401 1.276 1.00 0.00 C ATOM 506 NE ARG A 169 31.984 1.744 1.824 1.00 0.00 N ATOM 507 CZ ARG A 169 31.799 2.814 1.036 1.00 0.00 C ATOM 508 NH1 ARG A 169 31.834 2.696 -0.266 1.00 0.00 N ATOM 509 NH2 ARG A 169 31.577 3.977 1.575 1.00 0.00 N ATOM 0 H ARG A 169 34.981 -2.426 2.976 1.00 0.00 H new ATOM 0 HA ARG A 169 32.212 -3.039 3.736 1.00 0.00 H new ATOM 0 HB2 ARG A 169 33.490 -2.048 1.124 1.00 0.00 H new ATOM 0 HB3 ARG A 169 31.772 -2.337 1.309 1.00 0.00 H new ATOM 0 HG2 ARG A 169 31.662 -0.595 3.127 1.00 0.00 H new ATOM 0 HG3 ARG A 169 33.387 -0.322 2.984 1.00 0.00 H new ATOM 0 HD2 ARG A 169 33.102 0.431 0.610 1.00 0.00 H new ATOM 0 HD3 ARG A 169 31.388 0.076 0.679 1.00 0.00 H new ATOM 0 HE ARG A 169 31.946 1.865 2.836 1.00 0.00 H new ATOM 0 HH11 ARG A 169 32.003 1.784 -0.691 1.00 0.00 H new ATOM 0 HH12 ARG A 169 31.692 3.516 -0.856 1.00 0.00 H new ATOM 0 HH21 ARG A 169 31.545 4.071 2.590 1.00 0.00 H new ATOM 0 HH22 ARG A 169 31.435 4.795 0.982 1.00 0.00 H new ATOM 523 N LYS A 170 31.875 -5.229 2.533 1.00 0.00 N ATOM 524 CA LYS A 170 31.689 -6.575 1.969 1.00 0.00 C ATOM 525 C LYS A 170 31.761 -6.575 0.427 1.00 0.00 C ATOM 526 O LYS A 170 32.167 -7.565 -0.188 1.00 0.00 O ATOM 527 CB LYS A 170 30.297 -7.120 2.430 1.00 0.00 C ATOM 528 CG LYS A 170 29.117 -6.169 2.021 1.00 0.00 C ATOM 529 CD LYS A 170 27.755 -6.701 2.585 1.00 0.00 C ATOM 530 CE LYS A 170 26.575 -5.791 2.142 1.00 0.00 C ATOM 531 NZ LYS A 170 26.772 -4.419 2.693 1.00 0.00 N ATOM 0 H LYS A 170 31.099 -4.920 3.119 1.00 0.00 H new ATOM 0 HA LYS A 170 32.496 -7.213 2.330 1.00 0.00 H new ATOM 0 HB2 LYS A 170 30.133 -8.106 1.994 1.00 0.00 H new ATOM 0 HB3 LYS A 170 30.300 -7.246 3.513 1.00 0.00 H new ATOM 0 HG2 LYS A 170 29.305 -5.164 2.399 1.00 0.00 H new ATOM 0 HG3 LYS A 170 29.063 -6.095 0.935 1.00 0.00 H new ATOM 0 HD2 LYS A 170 27.585 -7.719 2.235 1.00 0.00 H new ATOM 0 HD3 LYS A 170 27.799 -6.742 3.673 1.00 0.00 H new ATOM 0 HE2 LYS A 170 26.519 -5.753 1.054 1.00 0.00 H new ATOM 0 HE3 LYS A 170 25.630 -6.204 2.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 170 25.943 -3.833 2.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 170 26.889 -4.473 3.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 170 27.621 -3.994 2.270 1.00 0.00 H new ATOM 545 N ALA A 171 31.313 -5.462 -0.177 1.00 0.00 N ATOM 546 CA ALA A 171 31.260 -5.313 -1.646 1.00 0.00 C ATOM 547 C ALA A 171 32.646 -5.055 -2.257 1.00 0.00 C ATOM 548 O ALA A 171 32.780 -4.990 -3.481 1.00 0.00 O ATOM 549 CB ALA A 171 30.288 -4.168 -2.011 1.00 0.00 C ATOM 0 H ALA A 171 30.979 -4.644 0.332 1.00 0.00 H new ATOM 0 HA ALA A 171 30.901 -6.253 -2.065 1.00 0.00 H new ATOM 0 HB1 ALA A 171 30.248 -4.057 -3.095 1.00 0.00 H new ATOM 0 HB2 ALA A 171 29.293 -4.401 -1.633 1.00 0.00 H new ATOM 0 HB3 ALA A 171 30.637 -3.238 -1.563 1.00 0.00 H new ATOM 555 N ASP A 172 33.667 -4.938 -1.403 1.00 0.00 N ATOM 556 CA ASP A 172 35.062 -4.718 -1.835 1.00 0.00 C ATOM 557 C ASP A 172 35.744 -6.062 -2.126 1.00 0.00 C ATOM 558 O ASP A 172 36.935 -6.102 -2.447 1.00 0.00 O ATOM 559 CB ASP A 172 35.834 -3.928 -0.754 1.00 0.00 C ATOM 560 CG ASP A 172 37.154 -3.377 -1.316 1.00 0.00 C ATOM 561 OD1 ASP A 172 38.171 -4.034 -1.146 1.00 0.00 O ATOM 562 OD2 ASP A 172 37.126 -2.312 -1.911 1.00 0.00 O ATOM 0 H ASP A 172 33.556 -4.992 -0.391 1.00 0.00 H new ATOM 0 HA ASP A 172 35.063 -4.131 -2.753 1.00 0.00 H new ATOM 0 HB2 ASP A 172 35.218 -3.106 -0.389 1.00 0.00 H new ATOM 0 HB3 ASP A 172 36.039 -4.575 0.099 1.00 0.00 H new ATOM 567 N ALA A 173 34.957 -7.146 -2.040 1.00 0.00 N ATOM 568 CA ALA A 173 35.443 -8.507 -2.323 1.00 0.00 C ATOM 569 C ALA A 173 35.100 -8.863 -3.780 1.00 0.00 C ATOM 570 O ALA A 173 33.962 -8.678 -4.217 1.00 0.00 O ATOM 571 CB ALA A 173 34.791 -9.513 -1.347 1.00 0.00 C ATOM 0 H ALA A 173 33.973 -7.106 -1.774 1.00 0.00 H new ATOM 0 HA ALA A 173 36.523 -8.554 -2.186 1.00 0.00 H new ATOM 0 HB1 ALA A 173 35.155 -10.517 -1.563 1.00 0.00 H new ATOM 0 HB2 ALA A 173 35.049 -9.245 -0.322 1.00 0.00 H new ATOM 0 HB3 ALA A 173 33.708 -9.486 -1.467 1.00 0.00 H new ATOM 577 N SER A 174 36.105 -9.357 -4.525 1.00 0.00 N ATOM 578 CA SER A 174 35.938 -9.731 -5.943 1.00 0.00 C ATOM 579 C SER A 174 34.773 -10.717 -6.137 1.00 0.00 C ATOM 580 O SER A 174 34.411 -11.373 -5.175 1.00 0.00 O ATOM 581 CB SER A 174 37.244 -10.359 -6.468 1.00 0.00 C ATOM 582 OG SER A 174 37.091 -10.699 -7.841 1.00 0.00 O ATOM 583 OXT SER A 174 34.266 -10.798 -7.247 1.00 0.00 O ATOM 0 H SER A 174 37.048 -9.508 -4.166 1.00 0.00 H new ATOM 0 HA SER A 174 35.707 -8.826 -6.505 1.00 0.00 H new ATOM 0 HB2 SER A 174 38.071 -9.659 -6.346 1.00 0.00 H new ATOM 0 HB3 SER A 174 37.491 -11.248 -5.888 1.00 0.00 H new ATOM 0 HG SER A 174 37.922 -11.097 -8.174 1.00 0.00 H new TER 589 SER A 174 HETATM 590 P1 C2E A 501 28.709 -1.290 10.915 1.00 23.22 P HETATM 591 O2P C2E A 501 28.381 -1.905 12.223 1.00 27.82 O HETATM 592 O1P C2E A 501 28.526 0.166 10.722 1.00 26.89 O HETATM 593 O5' C2E A 501 27.882 -2.061 9.751 1.00 25.51 O HETATM 594 C5' C2E A 501 27.313 -3.370 9.959 1.00 25.60 C HETATM 595 C4' C2E A 501 26.802 -3.993 8.640 1.00 25.10 C HETATM 596 O4' C2E A 501 25.571 -3.362 8.267 1.00 25.66 O HETATM 597 C3' C2E A 501 27.762 -3.866 7.445 1.00 22.74 C HETATM 598 O3' C2E A 501 28.509 -5.088 7.275 1.00 22.93 O HETATM 599 C2' C2E A 501 26.828 -3.687 6.249 1.00 24.36 C HETATM 600 O2' C2E A 501 26.512 -4.948 5.648 1.00 24.56 O HETATM 601 C1' C2E A 501 25.573 -3.048 6.863 1.00 23.97 C HETATM 602 N9 C2E A 501 25.476 -1.562 6.733 1.00 24.40 N HETATM 603 C8 C2E A 501 25.258 -0.619 7.710 1.00 24.12 C HETATM 604 N7 C2E A 501 25.178 0.603 7.262 1.00 22.11 N HETATM 605 C5 C2E A 501 25.357 0.471 5.894 1.00 22.56 C HETATM 606 C6 C2E A 501 25.370 1.465 4.888 1.00 23.36 C HETATM 607 O6 C2E A 501 25.222 2.676 5.021 1.00 24.78 O HETATM 608 N1 C2E A 501 25.585 0.915 3.630 1.00 24.35 N HETATM 609 C2 C2E A 501 25.764 -0.432 3.374 1.00 23.45 C HETATM 610 N2 C2E A 501 25.962 -0.783 2.101 1.00 23.60 N HETATM 611 N3 C2E A 501 25.747 -1.367 4.325 1.00 24.32 N HETATM 612 C4 C2E A 501 25.541 -0.844 5.556 1.00 23.20 C HETATM 613 P11 C2E A 501 29.629 -5.575 8.339 1.00 23.09 P HETATM 614 O21 C2E A 501 28.929 -6.188 9.490 1.00 22.92 O HETATM 615 O11 C2E A 501 30.654 -6.354 7.606 1.00 20.03 O HETATM 616 O5A C2E A 501 30.295 -4.189 8.841 1.00 23.30 O HETATM 617 C5A C2E A 501 31.343 -3.528 8.108 1.00 24.34 C HETATM 618 C4A C2E A 501 31.883 -2.321 8.897 1.00 26.03 C HETATM 619 O4A C2E A 501 32.849 -1.612 8.116 1.00 25.66 O HETATM 620 C3A C2E A 501 30.832 -1.280 9.299 1.00 25.65 C HETATM 621 O3A C2E A 501 30.244 -1.654 10.558 1.00 26.70 O HETATM 622 C2A C2E A 501 31.668 -0.008 9.467 1.00 24.34 C HETATM 623 O2A C2E A 501 32.160 0.110 10.809 1.00 23.55 O HETATM 624 C1A C2E A 501 32.826 -0.213 8.477 1.00 24.17 C HETATM 625 N91 C2E A 501 32.727 0.596 7.222 1.00 24.45 N HETATM 626 C81 C2E A 501 32.462 0.183 5.935 1.00 24.20 C HETATM 627 N71 C2E A 501 32.407 1.148 5.066 1.00 23.82 N HETATM 628 C51 C2E A 501 32.656 2.291 5.811 1.00 23.12 C HETATM 629 C61 C2E A 501 32.725 3.643 5.393 1.00 24.00 C HETATM 630 O61 C2E A 501 32.569 4.098 4.263 1.00 23.59 O HETATM 631 N11 C2E A 501 33.009 4.492 6.449 1.00 25.00 N HETATM 632 C21 C2E A 501 33.197 4.091 7.762 1.00 24.24 C HETATM 633 N21 C2E A 501 33.459 5.051 8.655 1.00 25.28 N HETATM 634 N31 C2E A 501 33.128 2.815 8.157 1.00 22.58 N HETATM 635 C41 C2E A 501 32.856 1.972 7.131 1.00 23.31 C HETATM 0 HO2A C2E A 501 31.694 -0.530 11.386 1.00 23.55 H new HETATM 0 HO2' C2E A 501 27.110 -5.639 6.003 1.00 24.56 H new HETATM 0 HN24 C2E A 501 33.512 6.025 8.356 1.00 25.28 H new HETATM 0 HN23 C2E A 501 33.606 4.810 9.635 1.00 25.28 H new HETATM 0 HN22 C2E A 501 26.099 -1.764 1.858 1.00 23.60 H new HETATM 0 HN21 C2E A 501 25.976 -0.070 1.372 1.00 23.60 H new HETATM 0 HN11 C2E A 501 33.086 5.488 6.245 1.00 25.00 H new HETATM 0 H512 C2E A 501 32.153 -4.230 7.909 1.00 24.34 H new HETATM 0 H511 C2E A 501 30.964 -3.196 7.141 1.00 24.34 H new HETATM 0 H5'2 C2E A 501 28.062 -4.025 10.403 1.00 25.60 H new HETATM 0 H5'1 C2E A 501 26.490 -3.299 10.670 1.00 25.60 H new HETATM 0 HN1 C2E A 501 25.613 1.554 2.835 1.00 24.35 H new HETATM 0 H81 C2E A 501 32.311 -0.863 5.668 1.00 24.20 H new HETATM 0 H8 C2E A 501 25.161 -0.871 8.766 1.00 24.12 H new HETATM 0 H4A C2E A 501 32.294 -2.766 9.803 1.00 26.03 H new HETATM 0 H4' C2E A 501 26.692 -5.057 8.851 1.00 25.10 H new HETATM 0 H3A C2E A 501 30.017 -1.173 8.583 1.00 25.65 H new HETATM 0 H3' C2E A 501 28.479 -3.054 7.569 1.00 22.74 H new HETATM 0 H2A C2E A 501 31.099 0.903 9.279 1.00 24.34 H new HETATM 0 H2' C2E A 501 27.271 -3.083 5.457 1.00 24.36 H new HETATM 0 H1A C2E A 501 33.734 0.120 8.979 1.00 24.17 H new HETATM 0 H1' C2E A 501 24.726 -3.454 6.311 1.00 23.97 H new HETATM 658 P1 C2E A 502 32.066 10.015 1.682 1.00 23.09 P HETATM 659 O2P C2E A 502 33.067 11.076 1.932 1.00 22.92 O HETATM 660 O1P C2E A 502 30.898 10.300 0.818 1.00 20.03 O HETATM 661 O5' C2E A 502 31.526 9.491 3.117 1.00 23.30 O HETATM 662 C5' C2E A 502 30.288 8.768 3.258 1.00 24.34 C HETATM 663 C4' C2E A 502 29.983 8.480 4.743 1.00 26.03 C HETATM 664 O4' C2E A 502 28.887 7.564 4.860 1.00 25.66 O HETATM 665 C3' C2E A 502 31.133 7.839 5.524 1.00 25.65 C HETATM 666 O3' C2E A 502 32.003 8.867 6.033 1.00 26.70 O HETATM 667 C2' C2E A 502 30.406 7.148 6.679 1.00 24.34 C HETATM 668 O2' C2E A 502 30.232 8.041 7.787 1.00 23.55 O HETATM 669 C1' C2E A 502 29.050 6.772 6.062 1.00 24.17 C HETATM 670 N9 C2E A 502 28.897 5.323 5.706 1.00 24.45 N HETATM 671 C8 C2E A 502 28.707 4.743 4.470 1.00 24.20 C HETATM 672 N7 C2E A 502 28.573 3.448 4.506 1.00 23.82 N HETATM 673 C5 C2E A 502 28.679 3.131 5.854 1.00 23.12 C HETATM 674 C6 C2E A 502 28.609 1.864 6.497 1.00 24.00 C HETATM 675 O6 C2E A 502 28.421 0.763 5.990 1.00 23.59 O HETATM 676 N1 C2E A 502 28.768 1.977 7.870 1.00 25.00 N HETATM 677 C2 C2E A 502 28.971 3.167 8.549 1.00 24.24 C HETATM 678 N2 C2E A 502 29.109 3.090 9.876 1.00 25.28 N HETATM 679 N3 C2E A 502 29.033 4.359 7.944 1.00 22.58 N HETATM 680 C4 C2E A 502 28.880 4.264 6.600 1.00 23.31 C HETATM 681 P11 C2E A 502 33.582 8.597 6.255 1.00 23.22 P HETATM 682 O21 C2E A 502 34.228 9.886 6.594 1.00 27.82 O HETATM 683 O11 C2E A 502 33.725 7.442 7.169 1.00 26.89 O HETATM 684 O5A C2E A 502 34.073 8.135 4.778 1.00 25.51 O HETATM 685 C5A C2E A 502 34.727 9.044 3.869 1.00 25.60 C HETATM 686 C4A C2E A 502 34.845 8.448 2.447 1.00 25.10 C HETATM 687 O4A C2E A 502 35.864 7.439 2.438 1.00 25.66 O HETATM 688 C3A C2E A 502 33.562 7.796 1.907 1.00 22.74 C HETATM 689 O3A C2E A 502 32.842 8.728 1.074 1.00 22.93 O HETATM 690 C2A C2E A 502 34.080 6.646 1.042 1.00 24.36 C HETATM 691 O2A C2E A 502 34.247 7.061 -0.320 1.00 24.56 O HETATM 692 C1A C2E A 502 35.434 6.299 1.671 1.00 23.97 C HETATM 693 N91 C2E A 502 35.433 5.114 2.582 1.00 24.40 N HETATM 694 C81 C2E A 502 35.422 5.083 3.959 1.00 24.12 C HETATM 695 N71 C2E A 502 35.473 3.884 4.463 1.00 22.11 N HETATM 696 C51 C2E A 502 35.517 3.050 3.354 1.00 22.56 C HETATM 697 C61 C2E A 502 35.578 1.631 3.291 1.00 23.36 C HETATM 698 O61 C2E A 502 35.585 0.829 4.219 1.00 24.78 O HETATM 699 N11 C2E A 502 35.613 1.176 1.982 1.00 24.35 N HETATM 700 C21 C2E A 502 35.586 1.992 0.859 1.00 23.45 C HETATM 701 N21 C2E A 502 35.624 1.383 -0.330 1.00 23.60 N HETATM 702 N31 C2E A 502 35.524 3.327 0.921 1.00 24.32 N HETATM 703 C41 C2E A 502 35.493 3.786 2.196 1.00 23.20 C HETATM 0 HO2A C2E A 502 33.746 7.889 -0.474 1.00 24.56 H new HETATM 0 HO2' C2E A 502 30.958 8.700 7.793 1.00 23.55 H new HETATM 0 HN24 C2E A 502 35.670 0.365 -0.380 1.00 23.60 H new HETATM 0 HN23 C2E A 502 35.607 1.936 -1.187 1.00 23.60 H new HETATM 0 HN22 C2E A 502 29.261 3.937 10.423 1.00 25.28 H new HETATM 0 HN21 C2E A 502 29.063 2.184 10.342 1.00 25.28 H new HETATM 0 HN11 C2E A 502 35.662 0.168 1.833 1.00 24.35 H new HETATM 0 H512 C2E A 502 34.169 9.979 3.826 1.00 25.60 H new HETATM 0 H511 C2E A 502 35.721 9.283 4.247 1.00 25.60 H new HETATM 0 H5'2 C2E A 502 29.473 9.346 2.821 1.00 24.34 H new HETATM 0 H5'1 C2E A 502 30.346 7.830 2.706 1.00 24.34 H new HETATM 0 HN1 C2E A 502 28.733 1.119 8.421 1.00 25.00 H new HETATM 0 H81 C2E A 502 35.375 5.983 4.572 1.00 24.12 H new HETATM 0 H8 C2E A 502 28.672 5.317 3.544 1.00 24.20 H new HETATM 0 H4A C2E A 502 35.074 9.298 1.804 1.00 25.10 H new HETATM 0 H4' C2E A 502 29.775 9.465 5.162 1.00 26.03 H new HETATM 0 H3A C2E A 502 32.886 7.477 2.701 1.00 22.74 H new HETATM 0 H3' C2E A 502 31.750 7.164 4.931 1.00 25.65 H new HETATM 0 H2A C2E A 502 33.394 5.800 1.015 1.00 24.36 H new HETATM 0 H2' C2E A 502 30.952 6.292 7.075 1.00 24.34 H new HETATM 0 H1A C2E A 502 36.096 6.044 0.843 1.00 23.97 H new HETATM 0 H1' C2E A 502 28.291 6.970 6.818 1.00 24.17 H new