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+ -169:sc= 0.0741 (180deg=-0.405) USER MOD Set 1.2: A 501 C2E O2' : rot -17:sc= 0.485 USER MOD Single : A 139 SER OG : rot 180:sc= -0.107 USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 150 TYR OH : rot 172:sc= 1.1 USER MOD Single : A 159 ASN :FLIP amide:sc= -0.211 F(o=-3.5!,f=-0.21) USER MOD Single : A 160 SER OG : rot 19:sc= 0.00497 USER MOD Single : A 163 TYR OH : rot 180:sc= 0 USER MOD Single : A 164 LYS NZ :NH3+ -113:sc= -0.539 (180deg=-2.57!) USER MOD Single : A 168 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 174 SER OG : rot -39:sc= 1.07 USER MOD Single : A 501 C2E O2A : rot -11:sc= 0.298 USER MOD Single : A 502 C2E O2' : rot -29:sc= 0.283 USER MOD Single : A 502 C2E O2A : rot -14:sc= 0.361 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 139 8.473 9.649 -4.609 1.00 0.00 N ATOM 2 CA SER A 139 8.123 8.258 -4.202 1.00 0.00 C ATOM 3 C SER A 139 9.394 7.527 -3.753 1.00 0.00 C ATOM 4 O SER A 139 10.509 7.989 -4.009 1.00 0.00 O ATOM 5 CB SER A 139 7.471 7.531 -5.392 1.00 0.00 C ATOM 6 OG SER A 139 7.155 6.195 -5.017 1.00 0.00 O ATOM 0 HA SER A 139 7.417 8.276 -3.372 1.00 0.00 H new ATOM 0 HB2 SER A 139 6.568 8.056 -5.702 1.00 0.00 H new ATOM 0 HB3 SER A 139 8.148 7.530 -6.246 1.00 0.00 H new ATOM 0 HG SER A 139 6.738 5.733 -5.774 1.00 0.00 H new ATOM 14 N LYS A 140 9.210 6.376 -3.084 1.00 0.00 N ATOM 15 CA LYS A 140 10.335 5.558 -2.591 1.00 0.00 C ATOM 16 C LYS A 140 11.156 5.020 -3.798 1.00 0.00 C ATOM 17 O LYS A 140 10.585 4.308 -4.628 1.00 0.00 O ATOM 18 CB LYS A 140 9.760 4.375 -1.752 1.00 0.00 C ATOM 19 CG LYS A 140 10.891 3.560 -1.028 1.00 0.00 C ATOM 20 CD LYS A 140 10.275 2.426 -0.138 1.00 0.00 C ATOM 21 CE LYS A 140 11.384 1.600 0.569 1.00 0.00 C ATOM 22 NZ LYS A 140 10.750 0.540 1.405 1.00 0.00 N ATOM 0 H LYS A 140 8.291 5.989 -2.871 1.00 0.00 H new ATOM 0 HA LYS A 140 10.995 6.159 -1.965 1.00 0.00 H new ATOM 0 HB2 LYS A 140 9.062 4.763 -1.010 1.00 0.00 H new ATOM 0 HB3 LYS A 140 9.195 3.709 -2.404 1.00 0.00 H new ATOM 0 HG2 LYS A 140 11.562 3.124 -1.768 1.00 0.00 H new ATOM 0 HG3 LYS A 140 11.489 4.229 -0.410 1.00 0.00 H new ATOM 0 HD2 LYS A 140 9.614 2.865 0.609 1.00 0.00 H new ATOM 0 HD3 LYS A 140 9.665 1.767 -0.756 1.00 0.00 H new ATOM 0 HE2 LYS A 140 12.045 1.149 -0.171 1.00 0.00 H new ATOM 0 HE3 LYS A 140 11.998 2.251 1.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 11.489 -0.016 1.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 10.136 0.982 2.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 10.182 -0.086 0.799 1.00 0.00 H new ATOM 36 N PRO A 141 12.457 5.337 -3.943 1.00 0.00 N ATOM 37 CA PRO A 141 13.268 4.841 -5.114 1.00 0.00 C ATOM 38 C PRO A 141 13.704 3.369 -4.911 1.00 0.00 C ATOM 39 O PRO A 141 12.854 2.502 -4.698 1.00 0.00 O ATOM 40 CB PRO A 141 14.441 5.856 -5.147 1.00 0.00 C ATOM 41 CG PRO A 141 14.695 6.157 -3.699 1.00 0.00 C ATOM 42 CD PRO A 141 13.300 6.178 -3.037 1.00 0.00 C ATOM 0 HA PRO A 141 12.733 4.806 -6.063 1.00 0.00 H new ATOM 0 HB2 PRO A 141 15.323 5.433 -5.628 1.00 0.00 H new ATOM 0 HB3 PRO A 141 14.176 6.756 -5.702 1.00 0.00 H new ATOM 0 HG2 PRO A 141 15.334 5.399 -3.246 1.00 0.00 H new ATOM 0 HG3 PRO A 141 15.202 7.115 -3.579 1.00 0.00 H new ATOM 0 HD2 PRO A 141 13.331 5.769 -2.027 1.00 0.00 H new ATOM 0 HD3 PRO A 141 12.911 7.193 -2.958 1.00 0.00 H new ATOM 50 N ARG A 142 15.019 3.099 -4.991 1.00 0.00 N ATOM 51 CA ARG A 142 15.584 1.748 -4.834 1.00 0.00 C ATOM 52 C ARG A 142 16.968 1.863 -4.171 1.00 0.00 C ATOM 53 O ARG A 142 17.952 1.268 -4.624 1.00 0.00 O ATOM 54 CB ARG A 142 15.666 1.050 -6.233 1.00 0.00 C ATOM 55 CG ARG A 142 16.393 1.954 -7.291 1.00 0.00 C ATOM 56 CD ARG A 142 16.413 1.275 -8.690 1.00 0.00 C ATOM 57 NE ARG A 142 17.104 2.139 -9.665 1.00 0.00 N ATOM 58 CZ ARG A 142 18.442 2.257 -9.716 1.00 0.00 C ATOM 59 NH1 ARG A 142 19.207 1.590 -8.888 1.00 0.00 N ATOM 60 NH2 ARG A 142 18.986 3.045 -10.604 1.00 0.00 N ATOM 0 H ARG A 142 15.723 3.816 -5.167 1.00 0.00 H new ATOM 0 HA ARG A 142 14.947 1.136 -4.196 1.00 0.00 H new ATOM 0 HB2 ARG A 142 16.197 0.103 -6.137 1.00 0.00 H new ATOM 0 HB3 ARG A 142 14.660 0.817 -6.583 1.00 0.00 H new ATOM 0 HG2 ARG A 142 15.888 2.918 -7.358 1.00 0.00 H new ATOM 0 HG3 ARG A 142 17.414 2.151 -6.965 1.00 0.00 H new ATOM 0 HD2 ARG A 142 16.916 0.310 -8.627 1.00 0.00 H new ATOM 0 HD3 ARG A 142 15.393 1.081 -9.023 1.00 0.00 H new ATOM 0 HE ARG A 142 16.542 2.670 -10.330 1.00 0.00 H new ATOM 0 HH11 ARG A 142 18.789 0.971 -8.193 1.00 0.00 H new ATOM 0 HH12 ARG A 142 20.221 1.689 -8.938 1.00 0.00 H new ATOM 0 HH21 ARG A 142 18.396 3.566 -11.253 1.00 0.00 H new ATOM 0 HH22 ARG A 142 20.001 3.140 -10.649 1.00 0.00 H new ATOM 74 N GLU A 143 17.010 2.657 -3.088 1.00 0.00 N ATOM 75 CA GLU A 143 18.239 2.915 -2.310 1.00 0.00 C ATOM 76 C GLU A 143 17.994 2.560 -0.830 1.00 0.00 C ATOM 77 O GLU A 143 18.363 3.323 0.062 1.00 0.00 O ATOM 78 CB GLU A 143 18.594 4.433 -2.446 1.00 0.00 C ATOM 79 CG GLU A 143 18.866 4.812 -3.937 1.00 0.00 C ATOM 80 CD GLU A 143 19.267 6.291 -4.057 1.00 0.00 C ATOM 81 OE1 GLU A 143 20.456 6.570 -4.021 1.00 0.00 O ATOM 82 OE2 GLU A 143 18.378 7.120 -4.179 1.00 0.00 O ATOM 0 H GLU A 143 16.190 3.141 -2.724 1.00 0.00 H new ATOM 0 HA GLU A 143 19.062 2.306 -2.683 1.00 0.00 H new ATOM 0 HB2 GLU A 143 17.775 5.038 -2.057 1.00 0.00 H new ATOM 0 HB3 GLU A 143 19.473 4.660 -1.843 1.00 0.00 H new ATOM 0 HG2 GLU A 143 19.659 4.181 -4.339 1.00 0.00 H new ATOM 0 HG3 GLU A 143 17.974 4.622 -4.534 1.00 0.00 H new ATOM 89 N TRP A 144 17.338 1.409 -0.593 1.00 0.00 N ATOM 90 CA TRP A 144 16.997 0.960 0.779 1.00 0.00 C ATOM 91 C TRP A 144 17.742 -0.324 1.164 1.00 0.00 C ATOM 92 O TRP A 144 17.570 -1.364 0.524 1.00 0.00 O ATOM 93 CB TRP A 144 15.468 0.722 0.885 1.00 0.00 C ATOM 94 CG TRP A 144 15.049 0.624 2.338 1.00 0.00 C ATOM 95 CD1 TRP A 144 15.024 -0.516 3.077 1.00 0.00 C ATOM 96 CD2 TRP A 144 14.607 1.690 3.233 1.00 0.00 C ATOM 97 NE1 TRP A 144 14.585 -0.211 4.355 1.00 0.00 N ATOM 98 CE2 TRP A 144 14.313 1.131 4.498 1.00 0.00 C ATOM 99 CE3 TRP A 144 14.432 3.073 3.064 1.00 0.00 C ATOM 100 CZ2 TRP A 144 13.855 1.912 5.558 1.00 0.00 C ATOM 101 CZ3 TRP A 144 13.972 3.871 4.133 1.00 0.00 C ATOM 102 CH2 TRP A 144 13.680 3.289 5.377 1.00 0.00 C ATOM 0 H TRP A 144 17.032 0.771 -1.328 1.00 0.00 H new ATOM 0 HA TRP A 144 17.305 1.745 1.470 1.00 0.00 H new ATOM 0 HB2 TRP A 144 14.932 1.537 0.399 1.00 0.00 H new ATOM 0 HB3 TRP A 144 15.199 -0.194 0.359 1.00 0.00 H new ATOM 0 HD1 TRP A 144 15.301 -1.499 2.726 1.00 0.00 H new ATOM 0 HE1 TRP A 144 14.476 -0.898 5.101 1.00 0.00 H new ATOM 0 HE3 TRP A 144 14.651 3.529 2.110 1.00 0.00 H new ATOM 0 HZ2 TRP A 144 13.637 1.457 6.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 144 13.844 4.934 3.994 1.00 0.00 H new ATOM 0 HH2 TRP A 144 13.322 3.901 6.191 1.00 0.00 H new ATOM 113 N VAL A 145 18.546 -0.228 2.238 1.00 0.00 N ATOM 114 CA VAL A 145 19.314 -1.364 2.768 1.00 0.00 C ATOM 115 C VAL A 145 18.791 -1.685 4.179 1.00 0.00 C ATOM 116 O VAL A 145 18.650 -0.775 5.006 1.00 0.00 O ATOM 117 CB VAL A 145 20.843 -0.999 2.775 1.00 0.00 C ATOM 118 CG1 VAL A 145 21.118 0.292 3.615 1.00 0.00 C ATOM 119 CG2 VAL A 145 21.703 -2.194 3.316 1.00 0.00 C ATOM 0 H VAL A 145 18.680 0.638 2.760 1.00 0.00 H new ATOM 0 HA VAL A 145 19.191 -2.249 2.144 1.00 0.00 H new ATOM 0 HB VAL A 145 21.135 -0.800 1.744 1.00 0.00 H new ATOM 0 HG11 VAL A 145 22.185 0.516 3.599 1.00 0.00 H new ATOM 0 HG12 VAL A 145 20.565 1.129 3.188 1.00 0.00 H new ATOM 0 HG13 VAL A 145 20.796 0.132 4.644 1.00 0.00 H new ATOM 0 HG21 VAL A 145 22.757 -1.916 3.311 1.00 0.00 H new ATOM 0 HG22 VAL A 145 21.396 -2.432 4.334 1.00 0.00 H new ATOM 0 HG23 VAL A 145 21.555 -3.066 2.679 1.00 0.00 H new ATOM 129 N GLU A 146 18.483 -2.968 4.445 1.00 0.00 N ATOM 130 CA GLU A 146 17.961 -3.396 5.758 1.00 0.00 C ATOM 131 C GLU A 146 18.957 -4.359 6.429 1.00 0.00 C ATOM 132 O GLU A 146 19.107 -5.504 5.995 1.00 0.00 O ATOM 133 CB GLU A 146 16.571 -4.083 5.568 1.00 0.00 C ATOM 134 CG GLU A 146 15.891 -4.410 6.940 1.00 0.00 C ATOM 135 CD GLU A 146 14.502 -5.031 6.722 1.00 0.00 C ATOM 136 OE1 GLU A 146 14.438 -6.077 6.097 1.00 0.00 O ATOM 137 OE2 GLU A 146 13.529 -4.454 7.184 1.00 0.00 O ATOM 0 H GLU A 146 18.586 -3.726 3.770 1.00 0.00 H new ATOM 0 HA GLU A 146 17.837 -2.526 6.403 1.00 0.00 H new ATOM 0 HB2 GLU A 146 15.920 -3.431 4.986 1.00 0.00 H new ATOM 0 HB3 GLU A 146 16.695 -5.002 4.996 1.00 0.00 H new ATOM 0 HG2 GLU A 146 16.518 -5.098 7.508 1.00 0.00 H new ATOM 0 HG3 GLU A 146 15.799 -3.500 7.532 1.00 0.00 H new ATOM 144 N ALA A 147 19.612 -3.876 7.498 1.00 0.00 N ATOM 145 CA ALA A 147 20.587 -4.662 8.276 1.00 0.00 C ATOM 146 C ALA A 147 20.136 -4.680 9.743 1.00 0.00 C ATOM 147 O ALA A 147 19.395 -3.796 10.177 1.00 0.00 O ATOM 148 CB ALA A 147 21.990 -4.037 8.134 1.00 0.00 C ATOM 0 H ALA A 147 19.481 -2.927 7.849 1.00 0.00 H new ATOM 0 HA ALA A 147 20.637 -5.686 7.905 1.00 0.00 H new ATOM 0 HB1 ALA A 147 22.708 -4.620 8.710 1.00 0.00 H new ATOM 0 HB2 ALA A 147 22.283 -4.035 7.084 1.00 0.00 H new ATOM 0 HB3 ALA A 147 21.972 -3.013 8.507 1.00 0.00 H new ATOM 154 N VAL A 148 20.545 -5.714 10.490 1.00 0.00 N ATOM 155 CA VAL A 148 20.128 -5.901 11.891 1.00 0.00 C ATOM 156 C VAL A 148 20.427 -4.689 12.792 1.00 0.00 C ATOM 157 O VAL A 148 19.628 -4.384 13.684 1.00 0.00 O ATOM 158 CB VAL A 148 20.843 -7.191 12.435 1.00 0.00 C ATOM 159 CG1 VAL A 148 22.403 -7.025 12.399 1.00 0.00 C ATOM 160 CG2 VAL A 148 20.373 -7.541 13.891 1.00 0.00 C ATOM 0 H VAL A 148 21.171 -6.442 10.145 1.00 0.00 H new ATOM 0 HA VAL A 148 19.044 -6.010 11.914 1.00 0.00 H new ATOM 0 HB VAL A 148 20.562 -8.016 11.780 1.00 0.00 H new ATOM 0 HG11 VAL A 148 22.874 -7.931 12.780 1.00 0.00 H new ATOM 0 HG12 VAL A 148 22.727 -6.852 11.373 1.00 0.00 H new ATOM 0 HG13 VAL A 148 22.693 -6.177 13.019 1.00 0.00 H new ATOM 0 HG21 VAL A 148 20.888 -8.438 14.234 1.00 0.00 H new ATOM 0 HG22 VAL A 148 20.606 -6.711 14.558 1.00 0.00 H new ATOM 0 HG23 VAL A 148 19.297 -7.717 13.894 1.00 0.00 H new ATOM 170 N ALA A 149 21.566 -4.022 12.580 1.00 0.00 N ATOM 171 CA ALA A 149 21.935 -2.865 13.418 1.00 0.00 C ATOM 172 C ALA A 149 21.604 -1.536 12.724 1.00 0.00 C ATOM 173 O ALA A 149 21.379 -0.524 13.395 1.00 0.00 O ATOM 174 CB ALA A 149 23.457 -2.932 13.693 1.00 0.00 C ATOM 0 H ALA A 149 22.241 -4.253 11.851 1.00 0.00 H new ATOM 0 HA ALA A 149 21.365 -2.907 14.346 1.00 0.00 H new ATOM 0 HB1 ALA A 149 23.753 -2.085 14.312 1.00 0.00 H new ATOM 0 HB2 ALA A 149 23.692 -3.861 14.213 1.00 0.00 H new ATOM 0 HB3 ALA A 149 23.999 -2.898 12.748 1.00 0.00 H new ATOM 180 N TYR A 150 21.569 -1.563 11.379 1.00 0.00 N ATOM 181 CA TYR A 150 21.252 -0.368 10.572 1.00 0.00 C ATOM 182 C TYR A 150 19.986 -0.572 9.726 1.00 0.00 C ATOM 183 O TYR A 150 19.898 -1.540 8.970 1.00 0.00 O ATOM 184 CB TYR A 150 22.457 0.014 9.670 1.00 0.00 C ATOM 185 CG TYR A 150 22.171 1.352 8.956 1.00 0.00 C ATOM 186 CD1 TYR A 150 22.260 2.568 9.670 1.00 0.00 C ATOM 187 CD2 TYR A 150 21.793 1.376 7.596 1.00 0.00 C ATOM 188 CE1 TYR A 150 21.976 3.783 9.028 1.00 0.00 C ATOM 189 CE2 TYR A 150 21.516 2.597 6.964 1.00 0.00 C ATOM 190 CZ TYR A 150 21.606 3.796 7.680 1.00 0.00 C ATOM 191 OH TYR A 150 21.323 4.994 7.055 1.00 0.00 O ATOM 0 H TYR A 150 21.756 -2.400 10.827 1.00 0.00 H new ATOM 0 HA TYR A 150 21.056 0.453 11.262 1.00 0.00 H new ATOM 0 HB2 TYR A 150 23.362 0.099 10.272 1.00 0.00 H new ATOM 0 HB3 TYR A 150 22.636 -0.770 8.935 1.00 0.00 H new ATOM 0 HD1 TYR A 150 22.547 2.562 10.711 1.00 0.00 H new ATOM 0 HD2 TYR A 150 21.717 0.452 7.041 1.00 0.00 H new ATOM 0 HE1 TYR A 150 22.043 4.711 9.577 1.00 0.00 H new ATOM 0 HE2 TYR A 150 21.232 2.612 5.922 1.00 0.00 H new ATOM 0 HH TYR A 150 21.207 4.842 6.094 1.00 0.00 H new ATOM 201 N VAL A 151 19.043 0.377 9.820 1.00 0.00 N ATOM 202 CA VAL A 151 17.804 0.350 9.021 1.00 0.00 C ATOM 203 C VAL A 151 17.593 1.761 8.463 1.00 0.00 C ATOM 204 O VAL A 151 17.448 2.713 9.235 1.00 0.00 O ATOM 205 CB VAL A 151 16.581 -0.078 9.908 1.00 0.00 C ATOM 206 CG1 VAL A 151 15.265 -0.161 9.056 1.00 0.00 C ATOM 207 CG2 VAL A 151 16.863 -1.462 10.582 1.00 0.00 C ATOM 0 H VAL A 151 19.114 1.179 10.446 1.00 0.00 H new ATOM 0 HA VAL A 151 17.887 -0.376 8.212 1.00 0.00 H new ATOM 0 HB VAL A 151 16.443 0.680 10.680 1.00 0.00 H new ATOM 0 HG11 VAL A 151 14.435 -0.460 9.697 1.00 0.00 H new ATOM 0 HG12 VAL A 151 15.053 0.814 8.618 1.00 0.00 H new ATOM 0 HG13 VAL A 151 15.392 -0.896 8.261 1.00 0.00 H new ATOM 0 HG21 VAL A 151 16.008 -1.749 11.195 1.00 0.00 H new ATOM 0 HG22 VAL A 151 17.026 -2.215 9.811 1.00 0.00 H new ATOM 0 HG23 VAL A 151 17.751 -1.387 11.210 1.00 0.00 H new ATOM 217 N GLY A 152 17.574 1.885 7.126 1.00 0.00 N ATOM 218 CA GLY A 152 17.379 3.185 6.471 1.00 0.00 C ATOM 219 C GLY A 152 18.142 3.256 5.142 1.00 0.00 C ATOM 220 O GLY A 152 18.770 2.272 4.740 1.00 0.00 O ATOM 0 H GLY A 152 17.691 1.103 6.481 1.00 0.00 H new ATOM 0 HA2 GLY A 152 16.316 3.350 6.293 1.00 0.00 H new ATOM 0 HA3 GLY A 152 17.719 3.983 7.132 1.00 0.00 H new ATOM 224 N PRO A 153 18.107 4.399 4.442 1.00 0.00 N ATOM 225 CA PRO A 153 18.831 4.565 3.132 1.00 0.00 C ATOM 226 C PRO A 153 20.351 4.360 3.254 1.00 0.00 C ATOM 227 O PRO A 153 20.940 4.580 4.314 1.00 0.00 O ATOM 228 CB PRO A 153 18.503 6.015 2.687 1.00 0.00 C ATOM 229 CG PRO A 153 17.276 6.397 3.462 1.00 0.00 C ATOM 230 CD PRO A 153 17.370 5.639 4.796 1.00 0.00 C ATOM 0 HA PRO A 153 18.509 3.813 2.411 1.00 0.00 H new ATOM 0 HB2 PRO A 153 19.331 6.690 2.903 1.00 0.00 H new ATOM 0 HB3 PRO A 153 18.322 6.066 1.613 1.00 0.00 H new ATOM 0 HG2 PRO A 153 17.237 7.474 3.626 1.00 0.00 H new ATOM 0 HG3 PRO A 153 16.371 6.124 2.920 1.00 0.00 H new ATOM 0 HD2 PRO A 153 17.901 6.219 5.550 1.00 0.00 H new ATOM 0 HD3 PRO A 153 16.383 5.417 5.201 1.00 0.00 H new ATOM 238 N ASP A 154 20.959 3.950 2.139 1.00 0.00 N ATOM 239 CA ASP A 154 22.406 3.702 2.037 1.00 0.00 C ATOM 240 C ASP A 154 23.217 4.995 2.214 1.00 0.00 C ATOM 241 O ASP A 154 22.984 5.985 1.517 1.00 0.00 O ATOM 242 CB ASP A 154 22.686 3.092 0.641 1.00 0.00 C ATOM 243 CG ASP A 154 24.151 2.706 0.440 1.00 0.00 C ATOM 244 OD1 ASP A 154 24.946 2.958 1.324 1.00 0.00 O ATOM 245 OD2 ASP A 154 24.451 2.148 -0.604 1.00 0.00 O ATOM 0 H ASP A 154 20.457 3.777 1.268 1.00 0.00 H new ATOM 0 HA ASP A 154 22.710 3.020 2.831 1.00 0.00 H new ATOM 0 HB2 ASP A 154 22.062 2.209 0.505 1.00 0.00 H new ATOM 0 HB3 ASP A 154 22.396 3.809 -0.127 1.00 0.00 H new ATOM 250 N ARG A 155 24.163 4.960 3.154 1.00 0.00 N ATOM 251 CA ARG A 155 25.031 6.114 3.454 1.00 0.00 C ATOM 252 C ARG A 155 26.138 6.268 2.387 1.00 0.00 C ATOM 253 O ARG A 155 26.950 7.193 2.465 1.00 0.00 O ATOM 254 CB ARG A 155 25.652 5.929 4.872 1.00 0.00 C ATOM 255 CG ARG A 155 24.547 5.999 5.981 1.00 0.00 C ATOM 256 CD ARG A 155 25.136 5.746 7.401 1.00 0.00 C ATOM 257 NE ARG A 155 25.376 4.305 7.636 1.00 0.00 N ATOM 258 CZ ARG A 155 25.814 3.841 8.818 1.00 0.00 C ATOM 259 NH1 ARG A 155 26.158 4.665 9.774 1.00 0.00 N ATOM 260 NH2 ARG A 155 25.909 2.558 9.008 1.00 0.00 N ATOM 0 H ARG A 155 24.353 4.139 3.729 1.00 0.00 H new ATOM 0 HA ARG A 155 24.433 7.025 3.436 1.00 0.00 H new ATOM 0 HB2 ARG A 155 26.166 4.969 4.926 1.00 0.00 H new ATOM 0 HB3 ARG A 155 26.400 6.702 5.049 1.00 0.00 H new ATOM 0 HG2 ARG A 155 24.068 6.978 5.955 1.00 0.00 H new ATOM 0 HG3 ARG A 155 23.774 5.260 5.771 1.00 0.00 H new ATOM 0 HD2 ARG A 155 26.071 6.295 7.512 1.00 0.00 H new ATOM 0 HD3 ARG A 155 24.449 6.130 8.155 1.00 0.00 H new ATOM 0 HE ARG A 155 25.204 3.644 6.878 1.00 0.00 H new ATOM 0 HH11 ARG A 155 26.095 5.672 9.626 1.00 0.00 H new ATOM 0 HH12 ARG A 155 26.489 4.300 10.667 1.00 0.00 H new ATOM 0 HH21 ARG A 155 25.652 1.912 8.262 1.00 0.00 H new ATOM 0 HH22 ARG A 155 26.241 2.198 9.903 1.00 0.00 H new ATOM 274 N ARG A 156 26.155 5.353 1.403 1.00 0.00 N ATOM 275 CA ARG A 156 27.154 5.363 0.306 1.00 0.00 C ATOM 276 C ARG A 156 26.602 6.098 -0.928 1.00 0.00 C ATOM 277 O ARG A 156 25.467 5.860 -1.348 1.00 0.00 O ATOM 278 CB ARG A 156 27.523 3.897 -0.077 1.00 0.00 C ATOM 279 CG ARG A 156 28.092 3.138 1.170 1.00 0.00 C ATOM 280 CD ARG A 156 28.359 1.641 0.867 1.00 0.00 C ATOM 281 NE ARG A 156 28.610 0.927 2.131 1.00 0.00 N ATOM 282 CZ ARG A 156 28.841 -0.391 2.186 1.00 0.00 C ATOM 283 NH1 ARG A 156 28.974 -1.094 1.092 1.00 0.00 N ATOM 284 NH2 ARG A 156 28.941 -0.971 3.348 1.00 0.00 N ATOM 0 H ARG A 156 25.484 4.588 1.340 1.00 0.00 H new ATOM 0 HA ARG A 156 28.045 5.888 0.651 1.00 0.00 H new ATOM 0 HB2 ARG A 156 26.641 3.380 -0.456 1.00 0.00 H new ATOM 0 HB3 ARG A 156 28.261 3.898 -0.879 1.00 0.00 H new ATOM 0 HG2 ARG A 156 29.018 3.613 1.492 1.00 0.00 H new ATOM 0 HG3 ARG A 156 27.387 3.220 1.997 1.00 0.00 H new ATOM 0 HD2 ARG A 156 27.503 1.204 0.352 1.00 0.00 H new ATOM 0 HD3 ARG A 156 29.217 1.540 0.202 1.00 0.00 H new ATOM 0 HE ARG A 156 28.608 1.459 3.001 1.00 0.00 H new ATOM 0 HH11 ARG A 156 28.902 -0.639 0.182 1.00 0.00 H new ATOM 0 HH12 ARG A 156 29.150 -2.097 1.149 1.00 0.00 H new ATOM 0 HH21 ARG A 156 28.843 -0.422 4.202 1.00 0.00 H new ATOM 0 HH22 ARG A 156 29.117 -1.974 3.404 1.00 0.00 H new ATOM 298 N ARG A 157 27.429 6.991 -1.497 1.00 0.00 N ATOM 299 CA ARG A 157 27.073 7.781 -2.684 1.00 0.00 C ATOM 300 C ARG A 157 28.360 8.208 -3.415 1.00 0.00 C ATOM 301 O ARG A 157 28.305 8.676 -4.556 1.00 0.00 O ATOM 302 CB ARG A 157 26.234 9.019 -2.244 1.00 0.00 C ATOM 303 CG ARG A 157 25.752 9.867 -3.469 1.00 0.00 C ATOM 304 CD ARG A 157 24.686 10.919 -3.047 1.00 0.00 C ATOM 305 NE ARG A 157 25.246 11.862 -2.058 1.00 0.00 N ATOM 306 CZ ARG A 157 25.085 11.732 -0.727 1.00 0.00 C ATOM 307 NH1 ARG A 157 24.452 10.707 -0.214 1.00 0.00 N ATOM 308 NH2 ARG A 157 25.584 12.636 0.069 1.00 0.00 N ATOM 0 H ARG A 157 28.366 7.185 -1.144 1.00 0.00 H new ATOM 0 HA ARG A 157 26.471 7.186 -3.371 1.00 0.00 H new ATOM 0 HB2 ARG A 157 25.369 8.685 -1.671 1.00 0.00 H new ATOM 0 HB3 ARG A 157 26.832 9.646 -1.582 1.00 0.00 H new ATOM 0 HG2 ARG A 157 26.605 10.373 -3.922 1.00 0.00 H new ATOM 0 HG3 ARG A 157 25.333 9.207 -4.228 1.00 0.00 H new ATOM 0 HD2 ARG A 157 24.341 11.467 -3.924 1.00 0.00 H new ATOM 0 HD3 ARG A 157 23.817 10.414 -2.624 1.00 0.00 H new ATOM 0 HE ARG A 157 25.785 12.657 -2.402 1.00 0.00 H new ATOM 0 HH11 ARG A 157 24.069 9.986 -0.825 1.00 0.00 H new ATOM 0 HH12 ARG A 157 24.342 10.629 0.797 1.00 0.00 H new ATOM 0 HH21 ARG A 157 26.091 13.432 -0.318 1.00 0.00 H new ATOM 0 HH22 ARG A 157 25.468 12.547 1.078 1.00 0.00 H new ATOM 322 N PHE A 158 29.513 7.995 -2.759 1.00 0.00 N ATOM 323 CA PHE A 158 30.842 8.303 -3.324 1.00 0.00 C ATOM 324 C PHE A 158 31.604 6.986 -3.523 1.00 0.00 C ATOM 325 O PHE A 158 31.423 6.062 -2.723 1.00 0.00 O ATOM 326 CB PHE A 158 31.616 9.230 -2.343 1.00 0.00 C ATOM 327 CG PHE A 158 32.665 10.075 -3.092 1.00 0.00 C ATOM 328 CD1 PHE A 158 32.246 11.163 -3.889 1.00 0.00 C ATOM 329 CD2 PHE A 158 34.046 9.783 -2.988 1.00 0.00 C ATOM 330 CE1 PHE A 158 33.193 11.944 -4.572 1.00 0.00 C ATOM 331 CE2 PHE A 158 34.985 10.570 -3.674 1.00 0.00 C ATOM 332 CZ PHE A 158 34.560 11.648 -4.465 1.00 0.00 C ATOM 0 H PHE A 158 29.552 7.603 -1.818 1.00 0.00 H new ATOM 0 HA PHE A 158 30.740 8.814 -4.282 1.00 0.00 H new ATOM 0 HB2 PHE A 158 30.915 9.887 -1.828 1.00 0.00 H new ATOM 0 HB3 PHE A 158 32.107 8.627 -1.579 1.00 0.00 H new ATOM 0 HD1 PHE A 158 31.195 11.395 -3.974 1.00 0.00 H new ATOM 0 HD2 PHE A 158 34.378 8.954 -2.380 1.00 0.00 H new ATOM 0 HE1 PHE A 158 32.868 12.774 -5.181 1.00 0.00 H new ATOM 0 HE2 PHE A 158 36.038 10.345 -3.592 1.00 0.00 H new ATOM 0 HZ PHE A 158 35.286 12.250 -4.992 1.00 0.00 H new ATOM 342 N ASN A 159 32.476 6.899 -4.550 1.00 0.00 N ATOM 343 CA ASN A 159 33.280 5.689 -4.786 1.00 0.00 C ATOM 344 C ASN A 159 34.671 6.152 -5.245 1.00 0.00 C ATOM 345 O ASN A 159 34.789 6.786 -6.297 1.00 0.00 O ATOM 346 CB ASN A 159 32.593 4.793 -5.854 1.00 0.00 C ATOM 347 CG ASN A 159 33.335 3.462 -6.052 1.00 0.00 C ATOM 348 OD1 ASN A 159 34.468 3.249 -5.442 1.00 0.00 O flip ATOM 349 ND2 ASN A 159 32.860 2.595 -6.787 1.00 0.00 N flip ATOM 0 H ASN A 159 32.638 7.649 -5.223 1.00 0.00 H new ATOM 0 HA ASN A 159 33.371 5.089 -3.880 1.00 0.00 H new ATOM 0 HB2 ASN A 159 31.565 4.593 -5.553 1.00 0.00 H new ATOM 0 HB3 ASN A 159 32.549 5.328 -6.803 1.00 0.00 H new ATOM 0 HD21 ASN A 159 31.974 2.761 -7.264 1.00 0.00 H new ATOM 0 HD22 ASN A 159 33.353 1.712 -6.918 1.00 0.00 H new ATOM 356 N SER A 160 35.710 5.841 -4.452 1.00 0.00 N ATOM 357 CA SER A 160 37.096 6.232 -4.766 1.00 0.00 C ATOM 358 C SER A 160 37.919 4.996 -5.173 1.00 0.00 C ATOM 359 O SER A 160 38.275 4.214 -4.287 1.00 0.00 O ATOM 360 CB SER A 160 37.701 6.860 -3.490 1.00 0.00 C ATOM 361 OG SER A 160 39.046 7.254 -3.743 1.00 0.00 O ATOM 0 H SER A 160 35.615 5.316 -3.583 1.00 0.00 H new ATOM 0 HA SER A 160 37.111 6.940 -5.595 1.00 0.00 H new ATOM 0 HB2 SER A 160 37.110 7.723 -3.182 1.00 0.00 H new ATOM 0 HB3 SER A 160 37.670 6.143 -2.670 1.00 0.00 H new ATOM 0 HG SER A 160 39.191 7.322 -4.710 1.00 0.00 H new ATOM 367 N ALA A 161 38.240 4.764 -6.464 1.00 0.00 N ATOM 368 CA ALA A 161 39.034 3.570 -6.840 1.00 0.00 C ATOM 369 C ALA A 161 40.513 3.755 -6.450 1.00 0.00 C ATOM 370 O ALA A 161 41.300 2.807 -6.474 1.00 0.00 O ATOM 371 CB ALA A 161 38.900 3.315 -8.360 1.00 0.00 C ATOM 0 H ALA A 161 37.973 5.365 -7.243 1.00 0.00 H new ATOM 0 HA ALA A 161 38.650 2.705 -6.299 1.00 0.00 H new ATOM 0 HB1 ALA A 161 39.484 2.437 -8.635 1.00 0.00 H new ATOM 0 HB2 ALA A 161 37.852 3.146 -8.610 1.00 0.00 H new ATOM 0 HB3 ALA A 161 39.269 4.182 -8.908 1.00 0.00 H new ATOM 377 N ASP A 162 40.850 5.002 -6.092 1.00 0.00 N ATOM 378 CA ASP A 162 42.206 5.405 -5.680 1.00 0.00 C ATOM 379 C ASP A 162 42.243 5.620 -4.155 1.00 0.00 C ATOM 380 O ASP A 162 42.955 6.498 -3.658 1.00 0.00 O ATOM 381 CB ASP A 162 42.569 6.726 -6.422 1.00 0.00 C ATOM 382 CG ASP A 162 41.533 7.824 -6.128 1.00 0.00 C ATOM 383 OD1 ASP A 162 40.441 7.739 -6.669 1.00 0.00 O ATOM 384 OD2 ASP A 162 41.847 8.728 -5.369 1.00 0.00 O ATOM 0 H ASP A 162 40.180 5.771 -6.080 1.00 0.00 H new ATOM 0 HA ASP A 162 42.927 4.629 -5.935 1.00 0.00 H new ATOM 0 HB2 ASP A 162 43.558 7.062 -6.112 1.00 0.00 H new ATOM 0 HB3 ASP A 162 42.616 6.543 -7.496 1.00 0.00 H new ATOM 389 N TYR A 163 41.424 4.845 -3.422 1.00 0.00 N ATOM 390 CA TYR A 163 41.312 4.986 -1.962 1.00 0.00 C ATOM 391 C TYR A 163 42.577 4.503 -1.226 1.00 0.00 C ATOM 392 O TYR A 163 42.921 3.319 -1.295 1.00 0.00 O ATOM 393 CB TYR A 163 40.077 4.179 -1.482 1.00 0.00 C ATOM 394 CG TYR A 163 39.858 4.337 0.031 1.00 0.00 C ATOM 395 CD1 TYR A 163 40.091 3.258 0.913 1.00 0.00 C ATOM 396 CD2 TYR A 163 39.423 5.574 0.551 1.00 0.00 C ATOM 397 CE1 TYR A 163 39.889 3.423 2.290 1.00 0.00 C ATOM 398 CE2 TYR A 163 39.223 5.727 1.931 1.00 0.00 C ATOM 399 CZ TYR A 163 39.457 4.652 2.796 1.00 0.00 C ATOM 400 OH TYR A 163 39.263 4.806 4.155 1.00 0.00 O ATOM 0 H TYR A 163 40.831 4.116 -3.818 1.00 0.00 H new ATOM 0 HA TYR A 163 41.197 6.044 -1.728 1.00 0.00 H new ATOM 0 HB2 TYR A 163 39.189 4.517 -2.017 1.00 0.00 H new ATOM 0 HB3 TYR A 163 40.213 3.125 -1.723 1.00 0.00 H new ATOM 0 HD1 TYR A 163 40.425 2.306 0.526 1.00 0.00 H new ATOM 0 HD2 TYR A 163 39.244 6.405 -0.115 1.00 0.00 H new ATOM 0 HE1 TYR A 163 40.068 2.597 2.963 1.00 0.00 H new ATOM 0 HE2 TYR A 163 38.888 6.675 2.326 1.00 0.00 H new ATOM 0 HH TYR A 163 38.963 5.720 4.341 1.00 0.00 H new ATOM 410 N LYS A 164 43.225 5.426 -0.491 1.00 0.00 N ATOM 411 CA LYS A 164 44.421 5.112 0.313 1.00 0.00 C ATOM 412 C LYS A 164 44.001 5.031 1.793 1.00 0.00 C ATOM 413 O LYS A 164 43.851 6.061 2.459 1.00 0.00 O ATOM 414 CB LYS A 164 45.498 6.224 0.114 1.00 0.00 C ATOM 415 CG LYS A 164 45.976 6.281 -1.377 1.00 0.00 C ATOM 416 CD LYS A 164 47.227 7.214 -1.560 1.00 0.00 C ATOM 417 CE LYS A 164 46.945 8.682 -1.124 1.00 0.00 C ATOM 418 NZ LYS A 164 47.085 8.808 0.357 1.00 0.00 N ATOM 0 H LYS A 164 42.937 6.403 -0.438 1.00 0.00 H new ATOM 0 HA LYS A 164 44.850 4.160 -0.001 1.00 0.00 H new ATOM 0 HB2 LYS A 164 45.086 7.190 0.405 1.00 0.00 H new ATOM 0 HB3 LYS A 164 46.350 6.031 0.766 1.00 0.00 H new ATOM 0 HG2 LYS A 164 46.221 5.275 -1.718 1.00 0.00 H new ATOM 0 HG3 LYS A 164 45.161 6.640 -2.005 1.00 0.00 H new ATOM 0 HD2 LYS A 164 48.059 6.819 -0.977 1.00 0.00 H new ATOM 0 HD3 LYS A 164 47.536 7.202 -2.605 1.00 0.00 H new ATOM 0 HE2 LYS A 164 47.639 9.358 -1.623 1.00 0.00 H new ATOM 0 HE3 LYS A 164 45.940 8.975 -1.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 164 46.156 9.012 0.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 164 47.454 7.918 0.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 164 47.743 9.582 0.579 1.00 0.00 H new ATOM 432 N GLY A 165 43.799 3.801 2.292 1.00 0.00 N ATOM 433 CA GLY A 165 43.381 3.575 3.686 1.00 0.00 C ATOM 434 C GLY A 165 42.802 2.162 3.855 1.00 0.00 C ATOM 435 O GLY A 165 42.721 1.414 2.877 1.00 0.00 O ATOM 0 H GLY A 165 43.919 2.945 1.750 1.00 0.00 H new ATOM 0 HA2 GLY A 165 44.233 3.707 4.353 1.00 0.00 H new ATOM 0 HA3 GLY A 165 42.635 4.316 3.972 1.00 0.00 H new ATOM 439 N PRO A 166 42.399 1.767 5.069 1.00 0.00 N ATOM 440 CA PRO A 166 41.825 0.395 5.321 1.00 0.00 C ATOM 441 C PRO A 166 40.393 0.258 4.760 1.00 0.00 C ATOM 442 O PRO A 166 39.552 1.137 4.964 1.00 0.00 O ATOM 443 CB PRO A 166 41.870 0.271 6.861 1.00 0.00 C ATOM 444 CG PRO A 166 41.705 1.682 7.353 1.00 0.00 C ATOM 445 CD PRO A 166 42.440 2.569 6.326 1.00 0.00 C ATOM 0 HA PRO A 166 42.380 -0.399 4.821 1.00 0.00 H new ATOM 0 HB2 PRO A 166 41.074 -0.375 7.231 1.00 0.00 H new ATOM 0 HB3 PRO A 166 42.813 -0.160 7.198 1.00 0.00 H new ATOM 0 HG2 PRO A 166 40.651 1.952 7.421 1.00 0.00 H new ATOM 0 HG3 PRO A 166 42.130 1.802 8.350 1.00 0.00 H new ATOM 0 HD2 PRO A 166 41.945 3.532 6.202 1.00 0.00 H new ATOM 0 HD3 PRO A 166 43.465 2.775 6.636 1.00 0.00 H new ATOM 453 N ARG A 167 40.142 -0.866 4.065 1.00 0.00 N ATOM 454 CA ARG A 167 38.832 -1.179 3.453 1.00 0.00 C ATOM 455 C ARG A 167 38.054 -2.106 4.401 1.00 0.00 C ATOM 456 O ARG A 167 38.670 -2.978 5.017 1.00 0.00 O ATOM 457 CB ARG A 167 39.084 -1.869 2.080 1.00 0.00 C ATOM 458 CG ARG A 167 39.865 -0.899 1.125 1.00 0.00 C ATOM 459 CD ARG A 167 40.294 -1.607 -0.184 1.00 0.00 C ATOM 460 NE ARG A 167 41.013 -0.651 -1.044 1.00 0.00 N ATOM 461 CZ ARG A 167 41.741 -1.033 -2.106 1.00 0.00 C ATOM 462 NH1 ARG A 167 41.860 -2.299 -2.415 1.00 0.00 N ATOM 463 NH2 ARG A 167 42.341 -0.131 -2.834 1.00 0.00 N ATOM 0 H ARG A 167 40.845 -1.589 3.910 1.00 0.00 H new ATOM 0 HA ARG A 167 38.245 -0.275 3.292 1.00 0.00 H new ATOM 0 HB2 ARG A 167 39.654 -2.787 2.225 1.00 0.00 H new ATOM 0 HB3 ARG A 167 38.134 -2.152 1.626 1.00 0.00 H new ATOM 0 HG2 ARG A 167 39.237 -0.041 0.886 1.00 0.00 H new ATOM 0 HG3 ARG A 167 40.747 -0.516 1.638 1.00 0.00 H new ATOM 0 HD2 ARG A 167 40.933 -2.460 0.044 1.00 0.00 H new ATOM 0 HD3 ARG A 167 39.418 -1.994 -0.705 1.00 0.00 H new ATOM 0 HE ARG A 167 40.955 0.343 -0.823 1.00 0.00 H new ATOM 0 HH11 ARG A 167 41.397 -3.008 -1.847 1.00 0.00 H new ATOM 0 HH12 ARG A 167 42.416 -2.576 -3.224 1.00 0.00 H new ATOM 0 HH21 ARG A 167 42.255 0.857 -2.595 1.00 0.00 H new ATOM 0 HH22 ARG A 167 42.896 -0.414 -3.642 1.00 0.00 H new ATOM 477 N LYS A 168 36.713 -1.920 4.530 1.00 0.00 N ATOM 478 CA LYS A 168 35.901 -2.767 5.442 1.00 0.00 C ATOM 479 C LYS A 168 34.496 -3.055 4.858 1.00 0.00 C ATOM 480 O LYS A 168 33.610 -3.503 5.595 1.00 0.00 O ATOM 481 CB LYS A 168 35.726 -2.079 6.841 1.00 0.00 C ATOM 482 CG LYS A 168 37.085 -1.657 7.513 1.00 0.00 C ATOM 483 CD LYS A 168 37.527 -0.189 7.147 1.00 0.00 C ATOM 484 CE LYS A 168 36.661 0.896 7.852 1.00 0.00 C ATOM 485 NZ LYS A 168 37.265 2.237 7.607 1.00 0.00 N ATOM 0 H LYS A 168 36.183 -1.209 4.027 1.00 0.00 H new ATOM 0 HA LYS A 168 36.441 -3.707 5.555 1.00 0.00 H new ATOM 0 HB2 LYS A 168 35.098 -1.195 6.725 1.00 0.00 H new ATOM 0 HB3 LYS A 168 35.198 -2.761 7.508 1.00 0.00 H new ATOM 0 HG2 LYS A 168 36.990 -1.742 8.596 1.00 0.00 H new ATOM 0 HG3 LYS A 168 37.866 -2.352 7.206 1.00 0.00 H new ATOM 0 HD2 LYS A 168 38.572 -0.050 7.424 1.00 0.00 H new ATOM 0 HD3 LYS A 168 37.463 -0.054 6.067 1.00 0.00 H new ATOM 0 HE2 LYS A 168 35.640 0.868 7.471 1.00 0.00 H new ATOM 0 HE3 LYS A 168 36.608 0.697 8.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 168 36.691 2.967 8.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 168 38.232 2.258 7.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 168 37.294 2.423 6.584 1.00 0.00 H new ATOM 499 N ARG A 169 34.292 -2.809 3.553 1.00 0.00 N ATOM 500 CA ARG A 169 32.976 -3.053 2.908 1.00 0.00 C ATOM 501 C ARG A 169 32.913 -4.442 2.259 1.00 0.00 C ATOM 502 O ARG A 169 33.828 -4.844 1.538 1.00 0.00 O ATOM 503 CB ARG A 169 32.707 -2.001 1.803 1.00 0.00 C ATOM 504 CG ARG A 169 32.530 -0.573 2.398 1.00 0.00 C ATOM 505 CD ARG A 169 32.295 0.466 1.270 1.00 0.00 C ATOM 506 NE ARG A 169 32.026 1.784 1.861 1.00 0.00 N ATOM 507 CZ ARG A 169 31.929 2.900 1.127 1.00 0.00 C ATOM 508 NH1 ARG A 169 32.101 2.868 -0.168 1.00 0.00 N ATOM 509 NH2 ARG A 169 31.662 4.025 1.721 1.00 0.00 N ATOM 0 H ARG A 169 35.008 -2.445 2.924 1.00 0.00 H new ATOM 0 HA ARG A 169 32.224 -2.984 3.694 1.00 0.00 H new ATOM 0 HB2 ARG A 169 33.534 -1.999 1.093 1.00 0.00 H new ATOM 0 HB3 ARG A 169 31.811 -2.278 1.248 1.00 0.00 H new ATOM 0 HG2 ARG A 169 31.687 -0.564 3.089 1.00 0.00 H new ATOM 0 HG3 ARG A 169 33.416 -0.300 2.972 1.00 0.00 H new ATOM 0 HD2 ARG A 169 33.170 0.519 0.622 1.00 0.00 H new ATOM 0 HD3 ARG A 169 31.455 0.158 0.647 1.00 0.00 H new ATOM 0 HE ARG A 169 31.908 1.852 2.872 1.00 0.00 H new ATOM 0 HH11 ARG A 169 32.312 1.985 -0.633 1.00 0.00 H new ATOM 0 HH12 ARG A 169 32.024 3.726 -0.714 1.00 0.00 H new ATOM 0 HH21 ARG A 169 31.530 4.049 2.732 1.00 0.00 H new ATOM 0 HH22 ARG A 169 31.585 4.884 1.176 1.00 0.00 H new ATOM 523 N LYS A 170 31.807 -5.150 2.513 1.00 0.00 N ATOM 524 CA LYS A 170 31.566 -6.488 1.954 1.00 0.00 C ATOM 525 C LYS A 170 31.591 -6.473 0.414 1.00 0.00 C ATOM 526 O LYS A 170 31.923 -7.476 -0.221 1.00 0.00 O ATOM 527 CB LYS A 170 30.172 -6.995 2.454 1.00 0.00 C ATOM 528 CG LYS A 170 28.998 -6.048 2.015 1.00 0.00 C ATOM 529 CD LYS A 170 27.635 -6.545 2.606 1.00 0.00 C ATOM 530 CE LYS A 170 26.457 -5.660 2.112 1.00 0.00 C ATOM 531 NZ LYS A 170 26.653 -4.259 2.582 1.00 0.00 N ATOM 0 H LYS A 170 31.053 -4.813 3.112 1.00 0.00 H new ATOM 0 HA LYS A 170 32.360 -7.155 2.290 1.00 0.00 H new ATOM 0 HB2 LYS A 170 29.992 -7.997 2.065 1.00 0.00 H new ATOM 0 HB3 LYS A 170 30.185 -7.073 3.541 1.00 0.00 H new ATOM 0 HG2 LYS A 170 29.198 -5.032 2.354 1.00 0.00 H new ATOM 0 HG3 LYS A 170 28.938 -6.015 0.927 1.00 0.00 H new ATOM 0 HD2 LYS A 170 27.464 -7.581 2.313 1.00 0.00 H new ATOM 0 HD3 LYS A 170 27.678 -6.525 3.695 1.00 0.00 H new ATOM 0 HE2 LYS A 170 26.402 -5.685 1.024 1.00 0.00 H new ATOM 0 HE3 LYS A 170 25.512 -6.052 2.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 170 25.784 -3.712 2.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 170 26.871 -4.261 3.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 170 27.441 -3.825 2.060 1.00 0.00 H new ATOM 545 N ALA A 171 31.188 -5.328 -0.166 1.00 0.00 N ATOM 546 CA ALA A 171 31.105 -5.164 -1.630 1.00 0.00 C ATOM 547 C ALA A 171 32.484 -4.945 -2.267 1.00 0.00 C ATOM 548 O ALA A 171 32.591 -4.877 -3.494 1.00 0.00 O ATOM 549 CB ALA A 171 30.159 -3.987 -1.964 1.00 0.00 C ATOM 0 H ALA A 171 30.913 -4.498 0.360 1.00 0.00 H new ATOM 0 HA ALA A 171 30.706 -6.087 -2.051 1.00 0.00 H new ATOM 0 HB1 ALA A 171 30.097 -3.865 -3.045 1.00 0.00 H new ATOM 0 HB2 ALA A 171 29.166 -4.194 -1.565 1.00 0.00 H new ATOM 0 HB3 ALA A 171 30.546 -3.071 -1.517 1.00 0.00 H new ATOM 555 N ASP A 172 33.532 -4.866 -1.435 1.00 0.00 N ATOM 556 CA ASP A 172 34.919 -4.691 -1.911 1.00 0.00 C ATOM 557 C ASP A 172 35.559 -6.069 -2.135 1.00 0.00 C ATOM 558 O ASP A 172 36.741 -6.169 -2.472 1.00 0.00 O ATOM 559 CB ASP A 172 35.731 -3.876 -0.876 1.00 0.00 C ATOM 560 CG ASP A 172 37.057 -3.394 -1.483 1.00 0.00 C ATOM 561 OD1 ASP A 172 37.067 -2.319 -2.065 1.00 0.00 O ATOM 562 OD2 ASP A 172 38.040 -4.109 -1.361 1.00 0.00 O ATOM 0 H ASP A 172 33.448 -4.921 -0.420 1.00 0.00 H new ATOM 0 HA ASP A 172 34.916 -4.145 -2.854 1.00 0.00 H new ATOM 0 HB2 ASP A 172 35.146 -3.019 -0.541 1.00 0.00 H new ATOM 0 HB3 ASP A 172 35.929 -4.490 0.003 1.00 0.00 H new ATOM 567 N ALA A 173 34.738 -7.116 -1.944 1.00 0.00 N ATOM 568 CA ALA A 173 35.162 -8.516 -2.116 1.00 0.00 C ATOM 569 C ALA A 173 34.752 -9.016 -3.510 1.00 0.00 C ATOM 570 O ALA A 173 33.611 -8.820 -3.933 1.00 0.00 O ATOM 571 CB ALA A 173 34.511 -9.396 -1.024 1.00 0.00 C ATOM 0 H ALA A 173 33.762 -7.015 -1.666 1.00 0.00 H new ATOM 0 HA ALA A 173 36.246 -8.578 -2.023 1.00 0.00 H new ATOM 0 HB1 ALA A 173 34.827 -10.431 -1.155 1.00 0.00 H new ATOM 0 HB2 ALA A 173 34.821 -9.043 -0.040 1.00 0.00 H new ATOM 0 HB3 ALA A 173 33.426 -9.335 -1.106 1.00 0.00 H new ATOM 577 N SER A 174 35.698 -9.670 -4.204 1.00 0.00 N ATOM 578 CA SER A 174 35.468 -10.224 -5.555 1.00 0.00 C ATOM 579 C SER A 174 34.910 -9.162 -6.522 1.00 0.00 C ATOM 580 O SER A 174 34.404 -9.541 -7.567 1.00 0.00 O ATOM 581 CB SER A 174 34.519 -11.442 -5.476 1.00 0.00 C ATOM 582 OG SER A 174 34.426 -12.053 -6.758 1.00 0.00 O ATOM 583 OXT SER A 174 35.007 -7.988 -6.203 1.00 0.00 O ATOM 0 H SER A 174 36.641 -9.831 -3.849 1.00 0.00 H new ATOM 0 HA SER A 174 36.430 -10.548 -5.951 1.00 0.00 H new ATOM 0 HB2 SER A 174 34.891 -12.160 -4.745 1.00 0.00 H new ATOM 0 HB3 SER A 174 33.532 -11.126 -5.139 1.00 0.00 H new ATOM 0 HG SER A 174 34.404 -11.359 -7.450 1.00 0.00 H new TER 589 SER A 174 HETATM 590 P1 C2E A 501 28.797 -1.571 10.913 1.00 23.22 P HETATM 591 O2P C2E A 501 28.505 -2.205 12.220 1.00 27.82 O HETATM 592 O1P C2E A 501 28.592 -0.115 10.741 1.00 26.89 O HETATM 593 O5' C2E A 501 27.953 -2.337 9.762 1.00 25.51 O HETATM 594 C5' C2E A 501 27.476 -3.685 9.940 1.00 25.60 C HETATM 595 C4' C2E A 501 26.937 -4.278 8.620 1.00 25.10 C HETATM 596 O4' C2E A 501 25.695 -3.644 8.295 1.00 25.66 O HETATM 597 C3' C2E A 501 27.867 -4.112 7.405 1.00 22.74 C HETATM 598 O3' C2E A 501 28.612 -5.326 7.180 1.00 22.93 O HETATM 599 C2' C2E A 501 26.905 -3.897 6.239 1.00 24.36 C HETATM 600 O2' C2E A 501 26.576 -5.139 5.603 1.00 24.56 O HETATM 601 C1' C2E A 501 25.665 -3.285 6.903 1.00 23.97 C HETATM 602 N9 C2E A 501 25.557 -1.794 6.820 1.00 24.40 N HETATM 603 C8 C2E A 501 25.370 -0.882 7.834 1.00 24.12 C HETATM 604 N7 C2E A 501 25.273 0.355 7.424 1.00 22.11 N HETATM 605 C5 C2E A 501 25.407 0.264 6.046 1.00 22.56 C HETATM 606 C6 C2E A 501 25.387 1.290 5.067 1.00 23.36 C HETATM 607 O6 C2E A 501 25.242 2.496 5.239 1.00 24.78 O HETATM 608 N1 C2E A 501 25.560 0.778 3.785 1.00 24.35 N HETATM 609 C2 C2E A 501 25.731 -0.563 3.486 1.00 23.45 C HETATM 610 N2 C2E A 501 25.889 -0.879 2.198 1.00 23.60 N HETATM 611 N3 C2E A 501 25.747 -1.525 4.410 1.00 24.32 N HETATM 612 C4 C2E A 501 25.581 -1.040 5.663 1.00 23.20 C HETATM 613 P11 C2E A 501 29.791 -5.821 8.175 1.00 23.09 P HETATM 614 O21 C2E A 501 29.162 -6.521 9.317 1.00 22.92 O HETATM 615 O11 C2E A 501 30.815 -6.518 7.363 1.00 20.03 O HETATM 616 O5A C2E A 501 30.425 -4.436 8.726 1.00 23.30 O HETATM 617 C5A C2E A 501 31.445 -3.720 8.006 1.00 24.34 C HETATM 618 C4A C2E A 501 31.954 -2.513 8.818 1.00 26.03 C HETATM 619 O4A C2E A 501 32.889 -1.767 8.042 1.00 25.66 O HETATM 620 C3A C2E A 501 30.879 -1.509 9.248 1.00 25.65 C HETATM 621 O3A C2E A 501 30.324 -1.915 10.514 1.00 26.70 O HETATM 622 C2A C2E A 501 31.676 -0.211 9.419 1.00 24.34 C HETATM 623 O2A C2E A 501 32.162 -0.078 10.761 1.00 23.55 O HETATM 624 C1A C2E A 501 32.840 -0.379 8.431 1.00 24.17 C HETATM 625 N91 C2E A 501 32.732 0.454 7.193 1.00 24.45 N HETATM 626 C81 C2E A 501 32.435 0.071 5.901 1.00 24.20 C HETATM 627 N71 C2E A 501 32.426 1.052 5.049 1.00 23.82 N HETATM 628 C51 C2E A 501 32.739 2.167 5.807 1.00 23.12 C HETATM 629 C61 C2E A 501 32.877 3.518 5.405 1.00 24.00 C HETATM 630 O61 C2E A 501 32.750 3.994 4.281 1.00 23.59 O HETATM 631 N11 C2E A 501 33.209 4.337 6.469 1.00 25.00 N HETATM 632 C21 C2E A 501 33.381 3.909 7.777 1.00 24.24 C HETATM 633 N21 C2E A 501 33.696 4.841 8.682 1.00 25.28 N HETATM 634 N31 C2E A 501 33.248 2.634 8.155 1.00 22.58 N HETATM 635 C41 C2E A 501 32.928 1.821 7.120 1.00 23.31 C HETATM 0 HO2A C2E A 501 31.733 -0.749 11.332 1.00 23.55 H new HETATM 0 HO2' C2E A 501 27.231 -5.821 5.859 1.00 24.56 H new HETATM 0 HN24 C2E A 501 33.799 5.815 8.397 1.00 25.28 H new HETATM 0 HN23 C2E A 501 33.833 4.578 9.658 1.00 25.28 H new HETATM 0 HN22 C2E A 501 26.019 -1.853 1.924 1.00 23.60 H new HETATM 0 HN21 C2E A 501 25.880 -0.146 1.488 1.00 23.60 H new HETATM 0 HN11 C2E A 501 33.337 5.331 6.277 1.00 25.00 H new HETATM 0 H512 C2E A 501 32.276 -4.390 7.784 1.00 24.34 H new HETATM 0 H511 C2E A 501 31.048 -3.378 7.050 1.00 24.34 H new HETATM 0 H5'2 C2E A 501 28.285 -4.311 10.317 1.00 25.60 H new HETATM 0 H5'1 C2E A 501 26.688 -3.696 10.693 1.00 25.60 H new HETATM 0 HN1 C2E A 501 25.561 1.439 3.008 1.00 24.35 H new HETATM 0 H81 C2E A 501 32.227 -0.961 5.620 1.00 24.20 H new HETATM 0 H8 C2E A 501 25.308 -1.166 8.885 1.00 24.12 H new HETATM 0 H4A C2E A 501 32.381 -2.961 9.715 1.00 26.03 H new HETATM 0 H4' C2E A 501 26.839 -5.348 8.805 1.00 25.10 H new HETATM 0 H3A C2E A 501 30.051 -1.420 8.545 1.00 25.65 H new HETATM 0 H3' C2E A 501 28.585 -3.303 7.535 1.00 22.74 H new HETATM 0 H2A C2E A 501 31.080 0.682 9.231 1.00 24.34 H new HETATM 0 H2' C2E A 501 27.328 -3.266 5.458 1.00 24.36 H new HETATM 0 H1A C2E A 501 33.741 -0.044 8.945 1.00 24.17 H new HETATM 0 H1' C2E A 501 24.806 -3.679 6.359 1.00 23.97 H new HETATM 658 P1 C2E A 502 32.095 9.890 1.635 1.00 23.09 P HETATM 659 O2P C2E A 502 33.058 10.989 1.872 1.00 22.92 O HETATM 660 O1P C2E A 502 30.907 10.133 0.786 1.00 20.03 O HETATM 661 O5' C2E A 502 31.594 9.344 3.077 1.00 23.30 O HETATM 662 C5' C2E A 502 30.345 8.643 3.242 1.00 24.34 C HETATM 663 C4' C2E A 502 30.088 8.290 4.722 1.00 26.03 C HETATM 664 O4' C2E A 502 29.002 7.364 4.832 1.00 25.66 O HETATM 665 C3' C2E A 502 31.262 7.627 5.450 1.00 25.65 C HETATM 666 O3' C2E A 502 32.140 8.642 5.970 1.00 26.70 O HETATM 667 C2' C2E A 502 30.565 6.895 6.600 1.00 24.34 C HETATM 668 O2' C2E A 502 30.422 7.748 7.742 1.00 23.55 O HETATM 669 C1' C2E A 502 29.192 6.542 6.008 1.00 24.17 C HETATM 670 N9 C2E A 502 29.021 5.102 5.621 1.00 24.45 N HETATM 671 C8 C2E A 502 28.832 4.549 4.373 1.00 24.20 C HETATM 672 N7 C2E A 502 28.685 3.255 4.382 1.00 23.82 N HETATM 673 C5 C2E A 502 28.780 2.910 5.723 1.00 23.12 C HETATM 674 C6 C2E A 502 28.692 1.631 6.340 1.00 24.00 C HETATM 675 O6 C2E A 502 28.503 0.542 5.808 1.00 23.59 O HETATM 676 N1 C2E A 502 28.842 1.714 7.715 1.00 25.00 N HETATM 677 C2 C2E A 502 29.053 2.891 8.418 1.00 24.24 C HETATM 678 N2 C2E A 502 29.183 2.787 9.743 1.00 25.28 N HETATM 679 N3 C2E A 502 29.133 4.092 7.837 1.00 22.58 N HETATM 680 C4 C2E A 502 28.988 4.026 6.493 1.00 23.31 C HETATM 681 P11 C2E A 502 33.715 8.359 6.206 1.00 23.22 P HETATM 682 O21 C2E A 502 34.356 9.631 6.619 1.00 27.82 O HETATM 683 O11 C2E A 502 33.842 7.161 7.065 1.00 26.89 O HETATM 684 O5A C2E A 502 34.232 7.973 4.718 1.00 25.51 O HETATM 685 C5A C2E A 502 34.792 8.955 3.824 1.00 25.60 C HETATM 686 C4A C2E A 502 34.922 8.406 2.386 1.00 25.10 C HETATM 687 O4A C2E A 502 35.987 7.445 2.339 1.00 25.66 O HETATM 688 C3A C2E A 502 33.662 7.715 1.841 1.00 22.74 C HETATM 689 O3A C2E A 502 32.913 8.633 1.014 1.00 22.93 O HETATM 690 C2A C2E A 502 34.220 6.590 0.969 1.00 24.36 C HETATM 691 O2A C2E A 502 34.383 7.017 -0.389 1.00 24.56 O HETATM 692 C1A C2E A 502 35.574 6.278 1.604 1.00 23.97 C HETATM 693 N91 C2E A 502 35.586 5.118 2.545 1.00 24.40 N HETATM 694 C81 C2E A 502 35.586 5.122 3.920 1.00 24.12 C HETATM 695 N71 C2E A 502 35.641 3.936 4.455 1.00 22.11 N HETATM 696 C51 C2E A 502 35.674 3.073 3.367 1.00 22.56 C HETATM 697 C61 C2E A 502 35.733 1.652 3.338 1.00 23.36 C HETATM 698 O61 C2E A 502 35.757 0.873 4.288 1.00 24.78 O HETATM 699 N11 C2E A 502 35.753 1.165 2.039 1.00 24.35 N HETATM 700 C21 C2E A 502 35.717 1.954 0.898 1.00 23.45 C HETATM 701 N21 C2E A 502 35.744 1.317 -0.276 1.00 23.60 N HETATM 702 N31 C2E A 502 35.659 3.291 0.928 1.00 24.32 N HETATM 703 C41 C2E A 502 35.640 3.780 2.191 1.00 23.20 C HETATM 0 HO2A C2E A 502 33.895 7.856 -0.529 1.00 24.56 H new HETATM 0 HO2' C2E A 502 31.146 8.408 7.750 1.00 23.55 H new HETATM 0 HN24 C2E A 502 35.789 0.298 -0.303 1.00 23.60 H new HETATM 0 HN23 C2E A 502 35.720 1.849 -1.146 1.00 23.60 H new HETATM 0 HN22 C2E A 502 29.340 3.622 10.307 1.00 25.28 H new HETATM 0 HN21 C2E A 502 29.126 1.872 10.191 1.00 25.28 H new HETATM 0 HN11 C2E A 502 35.797 0.154 1.914 1.00 24.35 H new HETATM 0 H512 C2E A 502 34.162 9.845 3.819 1.00 25.60 H new HETATM 0 H511 C2E A 502 35.773 9.261 4.187 1.00 25.60 H new HETATM 0 H5'2 C2E A 502 29.528 9.259 2.866 1.00 24.34 H new HETATM 0 H5'1 C2E A 502 30.357 7.731 2.646 1.00 24.34 H new HETATM 0 HN1 C2E A 502 28.794 0.846 8.249 1.00 25.00 H new HETATM 0 H81 C2E A 502 35.544 6.037 4.510 1.00 24.12 H new HETATM 0 H8 C2E A 502 28.808 5.142 3.459 1.00 24.20 H new HETATM 0 H4A C2E A 502 35.108 9.281 1.763 1.00 25.10 H new HETATM 0 H4' C2E A 502 29.890 9.257 5.185 1.00 26.03 H new HETATM 0 H3A C2E A 502 32.995 7.366 2.629 1.00 22.74 H new HETATM 0 H3' C2E A 502 31.867 6.975 4.820 1.00 25.65 H new HETATM 0 H2A C2E A 502 33.558 5.725 0.929 1.00 24.36 H new HETATM 0 H2' C2E A 502 31.120 6.025 6.950 1.00 24.34 H new HETATM 0 H1A C2E A 502 36.242 6.009 0.786 1.00 23.97 H new HETATM 0 H1' C2E A 502 28.453 6.726 6.788 1.00 24.17 H new