USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 315 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -95:sc= 0.0546 (180deg=0) USER MOD Single : A 2 SER OG : rot -53:sc= 0.294 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0468) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -4.63! K(o=-4.6!,f=-1.6) USER MOD Single : A 20 LYS NZ :NH3+ -109:sc= -1.85! (180deg=-4.5!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.22 K(o=-0.22,f=-0.92) USER MOD Single : A 32 GLN : amide:sc= -0.212 X(o=-0.21,f=-0.1) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -40:sc= 1.16 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0.00101 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.220 0.551 -17.211 1.00 0.00 N ATOM 2 CA GLY A 1 18.243 1.435 -18.362 1.00 0.00 C ATOM 3 C GLY A 1 16.903 2.100 -18.609 1.00 0.00 C ATOM 4 O GLY A 1 15.874 1.639 -18.117 1.00 0.00 O ATOM 0 H1 GLY A 1 18.559 1.064 -16.372 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.247 0.222 -17.045 1.00 0.00 H new ATOM 0 H3 GLY A 1 18.837 -0.267 -17.389 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.003 2.201 -18.212 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.532 0.867 -19.247 1.00 0.00 H new ATOM 8 N SER A 2 16.917 3.189 -19.371 1.00 0.00 N ATOM 9 CA SER A 2 15.694 3.922 -19.678 1.00 0.00 C ATOM 10 C SER A 2 15.066 4.487 -18.407 1.00 0.00 C ATOM 11 O SER A 2 13.850 4.438 -18.228 1.00 0.00 O ATOM 12 CB SER A 2 14.694 3.012 -20.393 1.00 0.00 C ATOM 13 OG SER A 2 13.617 3.760 -20.930 1.00 0.00 O ATOM 0 H SER A 2 17.761 3.583 -19.787 1.00 0.00 H new ATOM 0 HA SER A 2 15.953 4.752 -20.335 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.198 2.470 -21.193 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.311 2.268 -19.695 1.00 0.00 H new ATOM 0 HG SER A 2 13.216 4.309 -20.224 1.00 0.00 H new ATOM 19 N SER A 3 15.906 5.025 -17.528 1.00 0.00 N ATOM 20 CA SER A 3 15.436 5.596 -16.272 1.00 0.00 C ATOM 21 C SER A 3 15.396 7.119 -16.349 1.00 0.00 C ATOM 22 O SER A 3 15.966 7.721 -17.258 1.00 0.00 O ATOM 23 CB SER A 3 16.338 5.157 -15.117 1.00 0.00 C ATOM 24 OG SER A 3 17.699 5.434 -15.400 1.00 0.00 O ATOM 0 H SER A 3 16.916 5.077 -17.663 1.00 0.00 H new ATOM 0 HA SER A 3 14.425 5.231 -16.093 1.00 0.00 H new ATOM 0 HB2 SER A 3 16.041 5.672 -14.203 1.00 0.00 H new ATOM 0 HB3 SER A 3 16.210 4.090 -14.937 1.00 0.00 H new ATOM 0 HG SER A 3 18.255 5.146 -14.646 1.00 0.00 H new ATOM 30 N GLY A 4 14.717 7.737 -15.388 1.00 0.00 N ATOM 31 CA GLY A 4 14.613 9.185 -15.365 1.00 0.00 C ATOM 32 C GLY A 4 13.900 9.695 -14.128 1.00 0.00 C ATOM 33 O GLY A 4 13.813 8.995 -13.120 1.00 0.00 O ATOM 0 H GLY A 4 14.237 7.261 -14.624 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.612 9.619 -15.410 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.079 9.522 -16.253 1.00 0.00 H new ATOM 37 N SER A 5 13.390 10.920 -14.205 1.00 0.00 N ATOM 38 CA SER A 5 12.686 11.527 -13.081 1.00 0.00 C ATOM 39 C SER A 5 11.192 11.226 -13.151 1.00 0.00 C ATOM 40 O SER A 5 10.503 11.658 -14.075 1.00 0.00 O ATOM 41 CB SER A 5 12.913 13.040 -13.066 1.00 0.00 C ATOM 42 OG SER A 5 12.074 13.672 -12.115 1.00 0.00 O ATOM 0 H SER A 5 13.451 11.512 -15.034 1.00 0.00 H new ATOM 0 HA SER A 5 13.083 11.099 -12.161 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.956 13.252 -12.833 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.718 13.450 -14.057 1.00 0.00 H new ATOM 0 HG SER A 5 12.239 14.638 -12.124 1.00 0.00 H new ATOM 48 N SER A 6 10.697 10.483 -12.166 1.00 0.00 N ATOM 49 CA SER A 6 9.286 10.121 -12.116 1.00 0.00 C ATOM 50 C SER A 6 8.868 9.760 -10.694 1.00 0.00 C ATOM 51 O SER A 6 9.444 8.869 -10.072 1.00 0.00 O ATOM 52 CB SER A 6 9.006 8.946 -13.056 1.00 0.00 C ATOM 53 OG SER A 6 7.697 8.439 -12.862 1.00 0.00 O ATOM 0 H SER A 6 11.253 10.120 -11.392 1.00 0.00 H new ATOM 0 HA SER A 6 8.703 10.983 -12.440 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.125 9.267 -14.091 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.735 8.155 -12.882 1.00 0.00 H new ATOM 0 HG SER A 6 7.542 7.690 -13.475 1.00 0.00 H new ATOM 59 N GLY A 7 7.859 10.460 -10.185 1.00 0.00 N ATOM 60 CA GLY A 7 7.379 10.200 -8.840 1.00 0.00 C ATOM 61 C GLY A 7 5.900 9.870 -8.805 1.00 0.00 C ATOM 62 O GLY A 7 5.116 10.563 -8.157 1.00 0.00 O ATOM 0 H GLY A 7 7.365 11.203 -10.680 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.943 9.372 -8.410 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.568 11.073 -8.215 1.00 0.00 H new ATOM 66 N THR A 8 5.516 8.807 -9.507 1.00 0.00 N ATOM 67 CA THR A 8 4.121 8.388 -9.556 1.00 0.00 C ATOM 68 C THR A 8 3.215 9.541 -9.972 1.00 0.00 C ATOM 69 O THR A 8 2.195 9.802 -9.335 1.00 0.00 O ATOM 70 CB THR A 8 3.650 7.844 -8.194 1.00 0.00 C ATOM 71 OG1 THR A 8 4.749 7.246 -7.498 1.00 0.00 O ATOM 72 CG2 THR A 8 2.540 6.819 -8.376 1.00 0.00 C ATOM 0 H THR A 8 6.152 8.222 -10.049 1.00 0.00 H new ATOM 0 HA THR A 8 4.055 7.593 -10.298 1.00 0.00 H new ATOM 0 HB THR A 8 3.261 8.678 -7.609 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.441 6.904 -6.633 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.223 6.449 -7.401 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.693 7.285 -8.880 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.907 5.988 -8.978 1.00 0.00 H new ATOM 80 N GLY A 9 3.593 10.228 -11.045 1.00 0.00 N ATOM 81 CA GLY A 9 2.803 11.345 -11.528 1.00 0.00 C ATOM 82 C GLY A 9 2.914 12.564 -10.633 1.00 0.00 C ATOM 83 O GLY A 9 4.002 12.906 -10.170 1.00 0.00 O ATOM 0 H GLY A 9 4.433 10.031 -11.589 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.127 11.607 -12.535 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.758 11.043 -11.598 1.00 0.00 H new ATOM 87 N VAL A 10 1.785 13.222 -10.389 1.00 0.00 N ATOM 88 CA VAL A 10 1.761 14.411 -9.544 1.00 0.00 C ATOM 89 C VAL A 10 0.904 14.185 -8.303 1.00 0.00 C ATOM 90 O VAL A 10 1.369 14.352 -7.176 1.00 0.00 O ATOM 91 CB VAL A 10 1.222 15.633 -10.311 1.00 0.00 C ATOM 92 CG1 VAL A 10 1.149 16.847 -9.397 1.00 0.00 C ATOM 93 CG2 VAL A 10 2.088 15.922 -11.527 1.00 0.00 C ATOM 0 H VAL A 10 0.876 12.952 -10.764 1.00 0.00 H new ATOM 0 HA VAL A 10 2.790 14.606 -9.241 1.00 0.00 H new ATOM 0 HB VAL A 10 0.213 15.408 -10.657 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.766 17.701 -9.956 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.484 16.633 -8.560 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.145 17.078 -9.019 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.693 16.788 -12.057 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.109 16.128 -11.206 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.084 15.057 -12.191 1.00 0.00 H new ATOM 103 N LYS A 11 -0.350 13.803 -8.518 1.00 0.00 N ATOM 104 CA LYS A 11 -1.273 13.552 -7.418 1.00 0.00 C ATOM 105 C LYS A 11 -0.545 12.939 -6.226 1.00 0.00 C ATOM 106 O LYS A 11 0.351 12.108 -6.375 1.00 0.00 O ATOM 107 CB LYS A 11 -2.400 12.622 -7.873 1.00 0.00 C ATOM 108 CG LYS A 11 -3.508 13.334 -8.629 1.00 0.00 C ATOM 109 CD LYS A 11 -3.138 13.551 -10.087 1.00 0.00 C ATOM 110 CE LYS A 11 -4.337 14.006 -10.904 1.00 0.00 C ATOM 111 NZ LYS A 11 -5.284 12.887 -11.171 1.00 0.00 N ATOM 0 H LYS A 11 -0.751 13.660 -9.445 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.699 14.507 -7.110 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.981 11.842 -8.508 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.827 12.128 -7.000 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.425 12.748 -8.569 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.712 14.295 -8.157 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.346 14.296 -10.155 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.742 12.625 -10.505 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.857 14.803 -10.373 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.994 14.425 -11.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.024 13.208 -11.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.768 12.089 -11.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.722 12.582 -10.278 1.00 0.00 H new ATOM 125 N PRO A 12 -0.937 13.357 -5.013 1.00 0.00 N ATOM 126 CA PRO A 12 -0.335 12.861 -3.772 1.00 0.00 C ATOM 127 C PRO A 12 -0.695 11.405 -3.495 1.00 0.00 C ATOM 128 O PRO A 12 0.113 10.647 -2.958 1.00 0.00 O ATOM 129 CB PRO A 12 -0.934 13.773 -2.698 1.00 0.00 C ATOM 130 CG PRO A 12 -2.223 14.244 -3.277 1.00 0.00 C ATOM 131 CD PRO A 12 -1.999 14.346 -4.760 1.00 0.00 C ATOM 0 HA PRO A 12 0.754 12.883 -3.810 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.093 13.234 -1.764 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.272 14.609 -2.474 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.030 13.547 -3.051 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.509 15.209 -2.858 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.905 14.115 -5.320 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.691 15.350 -5.052 1.00 0.00 H new ATOM 139 N TYR A 13 -1.912 11.021 -3.864 1.00 0.00 N ATOM 140 CA TYR A 13 -2.379 9.656 -3.654 1.00 0.00 C ATOM 141 C TYR A 13 -2.022 8.768 -4.842 1.00 0.00 C ATOM 142 O TYR A 13 -2.612 8.882 -5.916 1.00 0.00 O ATOM 143 CB TYR A 13 -3.892 9.642 -3.428 1.00 0.00 C ATOM 144 CG TYR A 13 -4.345 10.539 -2.299 1.00 0.00 C ATOM 145 CD1 TYR A 13 -3.889 10.341 -1.002 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.227 11.588 -2.530 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.301 11.158 0.033 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.643 12.411 -1.502 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.178 12.192 -0.222 1.00 0.00 C ATOM 150 OH TYR A 13 -5.589 13.009 0.806 1.00 0.00 O ATOM 0 H TYR A 13 -2.593 11.636 -4.310 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.882 9.261 -2.768 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.391 9.949 -4.347 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.210 8.621 -3.219 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.200 9.534 -0.799 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.593 11.763 -3.531 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.939 10.988 1.036 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.329 13.222 -1.699 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.204 13.688 0.458 1.00 0.00 H new ATOM 160 N GLY A 14 -1.051 7.883 -4.641 1.00 0.00 N ATOM 161 CA GLY A 14 -0.631 6.988 -5.703 1.00 0.00 C ATOM 162 C GLY A 14 -0.682 5.531 -5.287 1.00 0.00 C ATOM 163 O GLY A 14 -0.822 5.219 -4.104 1.00 0.00 O ATOM 0 H GLY A 14 -0.547 7.770 -3.761 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.270 7.137 -6.573 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.385 7.241 -6.007 1.00 0.00 H new ATOM 167 N CYS A 15 -0.570 4.635 -6.262 1.00 0.00 N ATOM 168 CA CYS A 15 -0.606 3.202 -5.993 1.00 0.00 C ATOM 169 C CYS A 15 0.805 2.624 -5.937 1.00 0.00 C ATOM 170 O CYS A 15 1.673 3.001 -6.724 1.00 0.00 O ATOM 171 CB CYS A 15 -1.423 2.481 -7.066 1.00 0.00 C ATOM 172 SG CYS A 15 -1.678 0.707 -6.739 1.00 0.00 S ATOM 0 H CYS A 15 -0.453 4.876 -7.246 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.080 3.051 -5.023 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.395 2.967 -7.155 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.921 2.594 -8.027 1.00 0.00 H new ATOM 177 N SER A 16 1.025 1.705 -5.002 1.00 0.00 N ATOM 178 CA SER A 16 2.331 1.076 -4.841 1.00 0.00 C ATOM 179 C SER A 16 2.467 -0.136 -5.757 1.00 0.00 C ATOM 180 O SER A 16 3.486 -0.310 -6.426 1.00 0.00 O ATOM 181 CB SER A 16 2.542 0.655 -3.385 1.00 0.00 C ATOM 182 OG SER A 16 3.711 -0.134 -3.247 1.00 0.00 O ATOM 0 H SER A 16 0.316 1.380 -4.345 1.00 0.00 H new ATOM 0 HA SER A 16 3.094 1.805 -5.116 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.621 1.541 -2.755 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.676 0.092 -3.037 1.00 0.00 H new ATOM 0 HG SER A 16 3.825 -0.389 -2.308 1.00 0.00 H new ATOM 188 N GLN A 17 1.433 -0.970 -5.782 1.00 0.00 N ATOM 189 CA GLN A 17 1.437 -2.166 -6.616 1.00 0.00 C ATOM 190 C GLN A 17 1.826 -1.828 -8.051 1.00 0.00 C ATOM 191 O GLN A 17 2.583 -2.560 -8.689 1.00 0.00 O ATOM 192 CB GLN A 17 0.061 -2.835 -6.591 1.00 0.00 C ATOM 193 CG GLN A 17 -0.276 -3.484 -5.259 1.00 0.00 C ATOM 194 CD GLN A 17 -1.343 -4.554 -5.384 1.00 0.00 C ATOM 195 OE1 GLN A 17 -1.045 -5.715 -5.664 1.00 0.00 O ATOM 196 NE2 GLN A 17 -2.597 -4.167 -5.177 1.00 0.00 N ATOM 0 H GLN A 17 0.582 -0.840 -5.235 1.00 0.00 H new ATOM 0 HA GLN A 17 2.177 -2.858 -6.213 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.700 -2.091 -6.826 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.020 -3.591 -7.375 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.627 -3.924 -4.835 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.615 -2.718 -4.561 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -2.799 -3.194 -4.947 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.358 -4.843 -5.248 1.00 0.00 H new ATOM 205 N CYS A 18 1.302 -0.716 -8.554 1.00 0.00 N ATOM 206 CA CYS A 18 1.593 -0.280 -9.915 1.00 0.00 C ATOM 207 C CYS A 18 1.842 1.225 -9.963 1.00 0.00 C ATOM 208 O CYS A 18 1.828 1.899 -8.934 1.00 0.00 O ATOM 209 CB CYS A 18 0.438 -0.647 -10.848 1.00 0.00 C ATOM 210 SG CYS A 18 -1.179 0.009 -10.324 1.00 0.00 S ATOM 0 H CYS A 18 0.673 -0.100 -8.039 1.00 0.00 H new ATOM 0 HA CYS A 18 2.497 -0.791 -10.248 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.661 -0.276 -11.848 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.372 -1.733 -10.918 1.00 0.00 H new ATOM 215 N ALA A 19 2.069 1.743 -11.165 1.00 0.00 N ATOM 216 CA ALA A 19 2.319 3.167 -11.348 1.00 0.00 C ATOM 217 C ALA A 19 1.037 3.906 -11.720 1.00 0.00 C ATOM 218 O ALA A 19 0.845 4.296 -12.872 1.00 0.00 O ATOM 219 CB ALA A 19 3.383 3.384 -12.413 1.00 0.00 C ATOM 0 H ALA A 19 2.085 1.198 -12.027 1.00 0.00 H new ATOM 0 HA ALA A 19 2.680 3.572 -10.402 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.559 4.452 -12.539 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.309 2.897 -12.107 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.044 2.958 -13.358 1.00 0.00 H new ATOM 225 N LYS A 20 0.162 4.094 -10.739 1.00 0.00 N ATOM 226 CA LYS A 20 -1.102 4.787 -10.962 1.00 0.00 C ATOM 227 C LYS A 20 -1.127 6.124 -10.228 1.00 0.00 C ATOM 228 O LYS A 20 -0.141 6.522 -9.606 1.00 0.00 O ATOM 229 CB LYS A 20 -2.272 3.916 -10.499 1.00 0.00 C ATOM 230 CG LYS A 20 -2.681 2.859 -11.510 1.00 0.00 C ATOM 231 CD LYS A 20 -3.745 3.380 -12.462 1.00 0.00 C ATOM 232 CE LYS A 20 -3.125 4.033 -13.688 1.00 0.00 C ATOM 233 NZ LYS A 20 -2.893 5.489 -13.483 1.00 0.00 N ATOM 0 H LYS A 20 0.305 3.776 -9.780 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.200 4.978 -12.031 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.002 3.426 -9.563 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.129 4.556 -10.288 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.807 2.541 -12.079 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.058 1.980 -10.987 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.390 2.558 -12.773 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.376 4.102 -11.944 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.179 3.544 -13.921 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.779 3.887 -14.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.565 6.032 -14.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.030 5.724 -12.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.921 5.729 -13.765 1.00 0.00 H new ATOM 247 N THR A 21 -2.261 6.813 -10.303 1.00 0.00 N ATOM 248 CA THR A 21 -2.415 8.105 -9.645 1.00 0.00 C ATOM 249 C THR A 21 -3.886 8.472 -9.492 1.00 0.00 C ATOM 250 O THR A 21 -4.723 8.075 -10.303 1.00 0.00 O ATOM 251 CB THR A 21 -1.697 9.222 -10.426 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.963 9.089 -11.827 1.00 0.00 O ATOM 253 CG2 THR A 21 -0.196 9.174 -10.183 1.00 0.00 C ATOM 0 H THR A 21 -3.086 6.498 -10.813 1.00 0.00 H new ATOM 0 HA THR A 21 -1.962 8.013 -8.658 1.00 0.00 H new ATOM 0 HB THR A 21 -2.075 10.182 -10.074 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.505 9.804 -12.316 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.289 9.972 -10.745 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.005 9.305 -9.120 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.195 8.211 -10.510 1.00 0.00 H new ATOM 261 N PHE A 22 -4.196 9.234 -8.448 1.00 0.00 N ATOM 262 CA PHE A 22 -5.567 9.656 -8.189 1.00 0.00 C ATOM 263 C PHE A 22 -5.599 10.861 -7.254 1.00 0.00 C ATOM 264 O PHE A 22 -4.818 10.945 -6.306 1.00 0.00 O ATOM 265 CB PHE A 22 -6.371 8.504 -7.582 1.00 0.00 C ATOM 266 CG PHE A 22 -6.232 7.212 -8.337 1.00 0.00 C ATOM 267 CD1 PHE A 22 -5.183 6.347 -8.068 1.00 0.00 C ATOM 268 CD2 PHE A 22 -7.149 6.863 -9.315 1.00 0.00 C ATOM 269 CE1 PHE A 22 -5.052 5.159 -8.762 1.00 0.00 C ATOM 270 CE2 PHE A 22 -7.023 5.676 -10.011 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.974 4.823 -9.734 1.00 0.00 C ATOM 0 H PHE A 22 -3.515 9.572 -7.767 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.017 9.944 -9.139 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.049 8.350 -6.552 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.424 8.784 -7.548 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.460 6.604 -7.308 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.972 7.526 -9.536 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.229 4.494 -8.544 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.745 5.416 -10.771 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.874 3.894 -10.276 1.00 0.00 H new ATOM 281 N SER A 23 -6.507 11.792 -7.528 1.00 0.00 N ATOM 282 CA SER A 23 -6.638 12.995 -6.715 1.00 0.00 C ATOM 283 C SER A 23 -7.421 12.705 -5.438 1.00 0.00 C ATOM 284 O SER A 23 -7.087 13.205 -4.363 1.00 0.00 O ATOM 285 CB SER A 23 -7.331 14.102 -7.512 1.00 0.00 C ATOM 286 OG SER A 23 -7.109 15.371 -6.921 1.00 0.00 O ATOM 0 H SER A 23 -7.163 11.736 -8.307 1.00 0.00 H new ATOM 0 HA SER A 23 -5.637 13.328 -6.439 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.959 14.104 -8.537 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.401 13.903 -7.562 1.00 0.00 H new ATOM 0 HG SER A 23 -7.561 16.062 -7.450 1.00 0.00 H new ATOM 292 N LEU A 24 -8.465 11.893 -5.564 1.00 0.00 N ATOM 293 CA LEU A 24 -9.297 11.535 -4.421 1.00 0.00 C ATOM 294 C LEU A 24 -8.786 10.262 -3.753 1.00 0.00 C ATOM 295 O LEU A 24 -8.830 9.180 -4.338 1.00 0.00 O ATOM 296 CB LEU A 24 -10.750 11.345 -4.862 1.00 0.00 C ATOM 297 CG LEU A 24 -11.415 12.554 -5.520 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.789 12.182 -6.055 1.00 0.00 C ATOM 299 CD2 LEU A 24 -11.519 13.708 -4.534 1.00 0.00 C ATOM 0 H LEU A 24 -8.755 11.470 -6.446 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.247 12.349 -3.697 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.790 10.509 -5.560 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.339 11.061 -3.990 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.796 12.873 -6.358 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.247 13.055 -6.520 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.689 11.388 -6.795 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.418 11.836 -5.234 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.995 14.560 -5.020 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -12.116 13.400 -3.675 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.521 13.992 -4.200 1.00 0.00 H new ATOM 311 N LYS A 25 -8.304 10.399 -2.522 1.00 0.00 N ATOM 312 CA LYS A 25 -7.788 9.261 -1.771 1.00 0.00 C ATOM 313 C LYS A 25 -8.729 8.066 -1.879 1.00 0.00 C ATOM 314 O LYS A 25 -8.288 6.928 -2.044 1.00 0.00 O ATOM 315 CB LYS A 25 -7.594 9.639 -0.301 1.00 0.00 C ATOM 316 CG LYS A 25 -8.891 9.960 0.421 1.00 0.00 C ATOM 317 CD LYS A 25 -8.637 10.423 1.846 1.00 0.00 C ATOM 318 CE LYS A 25 -8.614 9.252 2.816 1.00 0.00 C ATOM 319 NZ LYS A 25 -8.919 9.681 4.209 1.00 0.00 N ATOM 0 H LYS A 25 -8.260 11.288 -2.023 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.825 8.983 -2.199 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.095 8.818 0.214 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.931 10.502 -0.241 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.429 10.736 -0.124 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.530 9.077 0.433 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.687 10.955 1.893 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.412 11.129 2.144 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.340 8.503 2.499 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.633 8.777 2.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.894 8.855 4.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.212 10.377 4.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.865 10.112 4.240 1.00 0.00 H new ATOM 333 N SER A 26 -10.029 8.331 -1.787 1.00 0.00 N ATOM 334 CA SER A 26 -11.032 7.276 -1.872 1.00 0.00 C ATOM 335 C SER A 26 -10.827 6.431 -3.126 1.00 0.00 C ATOM 336 O SER A 26 -10.797 5.203 -3.060 1.00 0.00 O ATOM 337 CB SER A 26 -12.438 7.880 -1.875 1.00 0.00 C ATOM 338 OG SER A 26 -12.843 8.235 -0.565 1.00 0.00 O ATOM 0 H SER A 26 -10.412 9.267 -1.654 1.00 0.00 H new ATOM 0 HA SER A 26 -10.922 6.632 -0.999 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.457 8.761 -2.516 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.144 7.164 -2.296 1.00 0.00 H new ATOM 0 HG SER A 26 -13.744 8.620 -0.594 1.00 0.00 H new ATOM 344 N GLN A 27 -10.686 7.099 -4.266 1.00 0.00 N ATOM 345 CA GLN A 27 -10.484 6.410 -5.535 1.00 0.00 C ATOM 346 C GLN A 27 -9.324 5.424 -5.440 1.00 0.00 C ATOM 347 O GLN A 27 -9.432 4.279 -5.882 1.00 0.00 O ATOM 348 CB GLN A 27 -10.220 7.421 -6.652 1.00 0.00 C ATOM 349 CG GLN A 27 -11.475 8.120 -7.149 1.00 0.00 C ATOM 350 CD GLN A 27 -12.480 7.158 -7.751 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.115 6.093 -8.249 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.754 7.529 -7.708 1.00 0.00 N ATOM 0 H GLN A 27 -10.708 8.116 -4.337 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.392 5.853 -5.766 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.515 8.171 -6.293 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.744 6.910 -7.488 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.941 8.654 -6.321 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.200 8.866 -7.895 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -14.011 8.421 -7.285 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.475 6.922 -8.098 1.00 0.00 H new ATOM 361 N LEU A 28 -8.216 5.875 -4.863 1.00 0.00 N ATOM 362 CA LEU A 28 -7.035 5.033 -4.711 1.00 0.00 C ATOM 363 C LEU A 28 -7.337 3.827 -3.827 1.00 0.00 C ATOM 364 O LEU A 28 -7.129 2.682 -4.230 1.00 0.00 O ATOM 365 CB LEU A 28 -5.882 5.841 -4.114 1.00 0.00 C ATOM 366 CG LEU A 28 -4.633 5.046 -3.732 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.964 4.474 -4.972 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.660 5.921 -2.955 1.00 0.00 C ATOM 0 H LEU A 28 -8.111 6.819 -4.493 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.745 4.674 -5.698 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.594 6.610 -4.831 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.247 6.355 -3.225 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.936 4.217 -3.092 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.077 3.912 -4.680 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.660 3.812 -5.488 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.675 5.287 -5.638 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.777 5.338 -2.692 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.364 6.771 -3.570 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.141 6.282 -2.046 1.00 0.00 H new ATOM 380 N ILE A 29 -7.830 4.092 -2.622 1.00 0.00 N ATOM 381 CA ILE A 29 -8.164 3.028 -1.683 1.00 0.00 C ATOM 382 C ILE A 29 -8.988 1.937 -2.358 1.00 0.00 C ATOM 383 O ILE A 29 -8.741 0.747 -2.163 1.00 0.00 O ATOM 384 CB ILE A 29 -8.946 3.571 -0.472 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.097 4.583 0.299 1.00 0.00 C ATOM 386 CG2 ILE A 29 -9.374 2.428 0.437 1.00 0.00 C ATOM 387 CD1 ILE A 29 -8.915 5.593 1.073 1.00 0.00 C ATOM 0 H ILE A 29 -8.007 5.034 -2.273 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.221 2.606 -1.337 1.00 0.00 H new ATOM 0 HB ILE A 29 -9.841 4.077 -0.833 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.447 4.047 0.991 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.451 5.111 -0.402 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -9.925 2.827 1.288 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.012 1.741 -0.119 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -8.492 1.896 0.793 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.247 6.279 1.595 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.546 6.155 0.384 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.542 5.074 1.798 1.00 0.00 H new ATOM 399 N VAL A 30 -9.967 2.351 -3.156 1.00 0.00 N ATOM 400 CA VAL A 30 -10.826 1.409 -3.864 1.00 0.00 C ATOM 401 C VAL A 30 -10.059 0.686 -4.966 1.00 0.00 C ATOM 402 O VAL A 30 -10.101 -0.541 -5.064 1.00 0.00 O ATOM 403 CB VAL A 30 -12.046 2.117 -4.483 1.00 0.00 C ATOM 404 CG1 VAL A 30 -12.932 1.118 -5.210 1.00 0.00 C ATOM 405 CG2 VAL A 30 -12.831 2.859 -3.412 1.00 0.00 C ATOM 0 H VAL A 30 -10.185 3.332 -3.328 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.171 0.682 -3.129 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.690 2.846 -5.211 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.788 1.637 -5.640 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.362 0.637 -6.005 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.282 0.362 -4.506 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.689 3.353 -3.867 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.177 2.151 -2.659 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.190 3.605 -2.942 1.00 0.00 H new ATOM 415 N HIS A 31 -9.357 1.454 -5.793 1.00 0.00 N ATOM 416 CA HIS A 31 -8.578 0.887 -6.888 1.00 0.00 C ATOM 417 C HIS A 31 -7.713 -0.270 -6.397 1.00 0.00 C ATOM 418 O HIS A 31 -7.562 -1.279 -7.085 1.00 0.00 O ATOM 419 CB HIS A 31 -7.698 1.962 -7.526 1.00 0.00 C ATOM 420 CG HIS A 31 -6.497 1.411 -8.231 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.569 0.768 -9.449 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.189 1.412 -7.884 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.356 0.396 -9.820 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.501 0.775 -8.887 1.00 0.00 N ATOM 0 H HIS A 31 -9.312 2.471 -5.726 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.273 0.506 -7.636 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.295 2.535 -8.236 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.369 2.656 -6.753 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.424 0.605 -9.980 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.765 1.835 -6.985 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.107 -0.128 -10.731 1.00 0.00 H new ATOM 432 N GLN A 32 -7.148 -0.115 -5.204 1.00 0.00 N ATOM 433 CA GLN A 32 -6.297 -1.147 -4.622 1.00 0.00 C ATOM 434 C GLN A 32 -6.945 -2.522 -4.750 1.00 0.00 C ATOM 435 O GLN A 32 -6.302 -3.485 -5.169 1.00 0.00 O ATOM 436 CB GLN A 32 -6.017 -0.837 -3.151 1.00 0.00 C ATOM 437 CG GLN A 32 -5.186 0.419 -2.942 1.00 0.00 C ATOM 438 CD GLN A 32 -4.434 0.409 -1.625 1.00 0.00 C ATOM 439 OE1 GLN A 32 -3.677 -0.517 -1.337 1.00 0.00 O ATOM 440 NE2 GLN A 32 -4.640 1.443 -0.818 1.00 0.00 N ATOM 0 H GLN A 32 -7.264 0.714 -4.622 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.354 -1.157 -5.169 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.965 -0.727 -2.624 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.499 -1.684 -2.702 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.474 0.520 -3.762 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.838 1.292 -2.977 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.277 2.189 -1.098 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.161 1.491 0.081 1.00 0.00 H new ATOM 449 N ARG A 33 -8.220 -2.607 -4.385 1.00 0.00 N ATOM 450 CA ARG A 33 -8.953 -3.864 -4.457 1.00 0.00 C ATOM 451 C ARG A 33 -8.884 -4.455 -5.862 1.00 0.00 C ATOM 452 O ARG A 33 -8.606 -5.641 -6.035 1.00 0.00 O ATOM 453 CB ARG A 33 -10.413 -3.652 -4.053 1.00 0.00 C ATOM 454 CG ARG A 33 -10.599 -3.343 -2.577 1.00 0.00 C ATOM 455 CD ARG A 33 -12.052 -3.039 -2.249 1.00 0.00 C ATOM 456 NE ARG A 33 -12.893 -4.231 -2.333 1.00 0.00 N ATOM 457 CZ ARG A 33 -12.797 -5.258 -1.498 1.00 0.00 C ATOM 458 NH1 ARG A 33 -11.902 -5.241 -0.519 1.00 0.00 N ATOM 459 NH2 ARG A 33 -13.598 -6.307 -1.639 1.00 0.00 N ATOM 0 H ARG A 33 -8.767 -1.820 -4.036 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.489 -4.565 -3.763 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.829 -2.834 -4.642 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.984 -4.547 -4.303 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.260 -4.191 -1.981 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.977 -2.491 -2.302 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.117 -2.620 -1.245 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.428 -2.281 -2.936 1.00 0.00 H new ATOM 0 HE ARG A 33 -13.592 -4.276 -3.074 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.285 -4.437 -0.406 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.831 -6.032 0.121 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -14.288 -6.324 -2.390 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.523 -7.096 -0.997 1.00 0.00 H new ATOM 473 N SER A 34 -9.138 -3.618 -6.863 1.00 0.00 N ATOM 474 CA SER A 34 -9.108 -4.057 -8.253 1.00 0.00 C ATOM 475 C SER A 34 -8.031 -5.117 -8.465 1.00 0.00 C ATOM 476 O SER A 34 -8.275 -6.150 -9.089 1.00 0.00 O ATOM 477 CB SER A 34 -8.858 -2.867 -9.181 1.00 0.00 C ATOM 478 OG SER A 34 -9.278 -3.154 -10.504 1.00 0.00 O ATOM 0 H SER A 34 -9.367 -2.632 -6.737 1.00 0.00 H new ATOM 0 HA SER A 34 -10.077 -4.496 -8.490 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.392 -1.993 -8.808 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.797 -2.617 -9.179 1.00 0.00 H new ATOM 0 HG SER A 34 -9.109 -2.377 -11.077 1.00 0.00 H new ATOM 484 N HIS A 35 -6.839 -4.853 -7.941 1.00 0.00 N ATOM 485 CA HIS A 35 -5.723 -5.783 -8.072 1.00 0.00 C ATOM 486 C HIS A 35 -6.163 -7.208 -7.749 1.00 0.00 C ATOM 487 O HIS A 35 -6.057 -8.107 -8.585 1.00 0.00 O ATOM 488 CB HIS A 35 -4.576 -5.370 -7.149 1.00 0.00 C ATOM 489 CG HIS A 35 -3.817 -4.174 -7.635 1.00 0.00 C ATOM 490 ND1 HIS A 35 -2.584 -4.262 -8.245 1.00 0.00 N ATOM 491 CD2 HIS A 35 -4.125 -2.856 -7.599 1.00 0.00 C ATOM 492 CE1 HIS A 35 -2.165 -3.050 -8.562 1.00 0.00 C ATOM 493 NE2 HIS A 35 -3.082 -2.179 -8.181 1.00 0.00 N ATOM 0 H HIS A 35 -6.621 -4.003 -7.422 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.377 -5.753 -9.105 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.977 -5.158 -6.158 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.887 -6.208 -7.042 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.075 -5.128 -8.424 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.023 -2.419 -7.189 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.231 -2.812 -9.050 1.00 0.00 H new ATOM 501 N THR A 36 -6.658 -7.408 -6.532 1.00 0.00 N ATOM 502 CA THR A 36 -7.113 -8.723 -6.098 1.00 0.00 C ATOM 503 C THR A 36 -7.957 -9.396 -7.174 1.00 0.00 C ATOM 504 O THR A 36 -8.993 -8.871 -7.582 1.00 0.00 O ATOM 505 CB THR A 36 -7.934 -8.634 -4.798 1.00 0.00 C ATOM 506 OG1 THR A 36 -9.134 -7.886 -5.028 1.00 0.00 O ATOM 507 CG2 THR A 36 -7.125 -7.975 -3.691 1.00 0.00 C ATOM 0 H THR A 36 -6.754 -6.675 -5.829 1.00 0.00 H new ATOM 0 HA THR A 36 -6.220 -9.321 -5.914 1.00 0.00 H new ATOM 0 HB THR A 36 -8.190 -9.646 -4.486 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.938 -7.125 -5.613 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.726 -7.923 -2.783 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.226 -8.561 -3.499 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.843 -6.968 -3.997 1.00 0.00 H new ATOM 515 N GLY A 37 -7.508 -10.561 -7.631 1.00 0.00 N ATOM 516 CA GLY A 37 -8.236 -11.286 -8.656 1.00 0.00 C ATOM 517 C GLY A 37 -7.315 -11.989 -9.634 1.00 0.00 C ATOM 518 O GLY A 37 -7.100 -13.197 -9.537 1.00 0.00 O ATOM 0 H GLY A 37 -6.653 -11.016 -7.310 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.888 -12.021 -8.183 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.878 -10.593 -9.200 1.00 0.00 H new ATOM 522 N VAL A 38 -6.770 -11.231 -10.580 1.00 0.00 N ATOM 523 CA VAL A 38 -5.867 -11.788 -11.581 1.00 0.00 C ATOM 524 C VAL A 38 -4.434 -11.834 -11.063 1.00 0.00 C ATOM 525 O VAL A 38 -3.500 -11.422 -11.751 1.00 0.00 O ATOM 526 CB VAL A 38 -5.904 -10.972 -12.886 1.00 0.00 C ATOM 527 CG1 VAL A 38 -7.275 -11.068 -13.538 1.00 0.00 C ATOM 528 CG2 VAL A 38 -5.532 -9.521 -12.618 1.00 0.00 C ATOM 0 H VAL A 38 -6.938 -10.229 -10.674 1.00 0.00 H new ATOM 0 HA VAL A 38 -6.209 -12.803 -11.786 1.00 0.00 H new ATOM 0 HB VAL A 38 -5.171 -11.390 -13.576 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.282 -10.485 -14.459 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.497 -12.110 -13.767 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -8.030 -10.678 -12.856 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -5.563 -8.959 -13.551 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -6.239 -9.089 -11.910 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.526 -9.474 -12.200 1.00 0.00 H new ATOM 538 N LYS A 39 -4.267 -12.338 -9.845 1.00 0.00 N ATOM 539 CA LYS A 39 -2.947 -12.441 -9.233 1.00 0.00 C ATOM 540 C LYS A 39 -2.494 -13.895 -9.158 1.00 0.00 C ATOM 541 O LYS A 39 -2.562 -14.539 -8.111 1.00 0.00 O ATOM 542 CB LYS A 39 -2.963 -11.828 -7.831 1.00 0.00 C ATOM 543 CG LYS A 39 -3.987 -12.459 -6.903 1.00 0.00 C ATOM 544 CD LYS A 39 -4.286 -11.563 -5.713 1.00 0.00 C ATOM 545 CE LYS A 39 -3.231 -11.708 -4.627 1.00 0.00 C ATOM 546 NZ LYS A 39 -3.777 -11.393 -3.277 1.00 0.00 N ATOM 0 H LYS A 39 -5.030 -12.682 -9.262 1.00 0.00 H new ATOM 0 HA LYS A 39 -2.242 -11.891 -9.856 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.972 -11.929 -7.388 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.168 -10.761 -7.913 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.907 -12.654 -7.454 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.616 -13.422 -6.551 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.332 -10.524 -6.041 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.266 -11.812 -5.306 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.842 -12.726 -4.633 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.393 -11.045 -4.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -3.027 -11.504 -2.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.126 -10.413 -3.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -4.560 -12.042 -3.059 1.00 0.00 H new ATOM 560 N PRO A 40 -2.018 -14.427 -10.294 1.00 0.00 N ATOM 561 CA PRO A 40 -1.542 -15.811 -10.382 1.00 0.00 C ATOM 562 C PRO A 40 -0.238 -16.025 -9.620 1.00 0.00 C ATOM 563 O PRO A 40 0.255 -17.148 -9.518 1.00 0.00 O ATOM 564 CB PRO A 40 -1.325 -16.017 -11.883 1.00 0.00 C ATOM 565 CG PRO A 40 -1.079 -14.650 -12.421 1.00 0.00 C ATOM 566 CD PRO A 40 -1.908 -13.718 -11.580 1.00 0.00 C ATOM 0 HA PRO A 40 -2.248 -16.514 -9.940 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.478 -16.676 -12.074 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.197 -16.475 -12.350 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.022 -14.392 -12.362 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.365 -14.587 -13.471 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.427 -12.747 -11.464 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.887 -13.538 -12.025 1.00 0.00 H new ATOM 574 N SER A 41 0.315 -14.940 -9.087 1.00 0.00 N ATOM 575 CA SER A 41 1.564 -15.009 -8.338 1.00 0.00 C ATOM 576 C SER A 41 1.334 -15.604 -6.952 1.00 0.00 C ATOM 577 O SER A 41 2.135 -16.400 -6.465 1.00 0.00 O ATOM 578 CB SER A 41 2.184 -13.616 -8.210 1.00 0.00 C ATOM 579 OG SER A 41 1.255 -12.691 -7.674 1.00 0.00 O ATOM 0 H SER A 41 -0.082 -14.003 -9.160 1.00 0.00 H new ATOM 0 HA SER A 41 2.251 -15.656 -8.883 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.065 -13.664 -7.569 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.520 -13.273 -9.189 1.00 0.00 H new ATOM 0 HG SER A 41 1.676 -11.809 -7.601 1.00 0.00 H new ATOM 585 N GLY A 42 0.231 -15.211 -6.321 1.00 0.00 N ATOM 586 CA GLY A 42 -0.086 -15.714 -4.998 1.00 0.00 C ATOM 587 C GLY A 42 0.976 -15.366 -3.975 1.00 0.00 C ATOM 588 O GLY A 42 1.903 -14.602 -4.246 1.00 0.00 O ATOM 0 H GLY A 42 -0.448 -14.553 -6.703 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.043 -15.304 -4.677 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.202 -16.797 -5.043 1.00 0.00 H new ATOM 592 N PRO A 43 0.848 -15.932 -2.765 1.00 0.00 N ATOM 593 CA PRO A 43 1.795 -15.690 -1.673 1.00 0.00 C ATOM 594 C PRO A 43 3.156 -16.327 -1.935 1.00 0.00 C ATOM 595 O PRO A 43 3.288 -17.201 -2.792 1.00 0.00 O ATOM 596 CB PRO A 43 1.120 -16.347 -0.467 1.00 0.00 C ATOM 597 CG PRO A 43 0.237 -17.395 -1.050 1.00 0.00 C ATOM 598 CD PRO A 43 -0.233 -16.852 -2.372 1.00 0.00 C ATOM 0 HA PRO A 43 2.000 -14.628 -1.538 1.00 0.00 H new ATOM 0 HB2 PRO A 43 1.856 -16.781 0.210 1.00 0.00 H new ATOM 0 HB3 PRO A 43 0.546 -15.621 0.109 1.00 0.00 H new ATOM 0 HG2 PRO A 43 0.778 -18.332 -1.183 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -0.606 -17.605 -0.392 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -0.372 -17.646 -3.106 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.187 -16.334 -2.278 1.00 0.00 H new ATOM 606 N SER A 44 4.164 -15.884 -1.191 1.00 0.00 N ATOM 607 CA SER A 44 5.516 -16.409 -1.345 1.00 0.00 C ATOM 608 C SER A 44 5.976 -17.108 -0.070 1.00 0.00 C ATOM 609 O SER A 44 5.324 -17.018 0.970 1.00 0.00 O ATOM 610 CB SER A 44 6.486 -15.281 -1.700 1.00 0.00 C ATOM 611 OG SER A 44 6.566 -15.099 -3.104 1.00 0.00 O ATOM 0 H SER A 44 4.070 -15.163 -0.476 1.00 0.00 H new ATOM 0 HA SER A 44 5.506 -17.138 -2.155 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.159 -14.354 -1.228 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.475 -15.509 -1.303 1.00 0.00 H new ATOM 0 HG SER A 44 7.191 -14.371 -3.304 1.00 0.00 H new ATOM 617 N SER A 45 7.104 -17.805 -0.159 1.00 0.00 N ATOM 618 CA SER A 45 7.651 -18.524 0.986 1.00 0.00 C ATOM 619 C SER A 45 7.944 -17.567 2.138 1.00 0.00 C ATOM 620 O SER A 45 8.398 -16.444 1.926 1.00 0.00 O ATOM 621 CB SER A 45 8.928 -19.266 0.587 1.00 0.00 C ATOM 622 OG SER A 45 9.857 -18.390 -0.026 1.00 0.00 O ATOM 0 H SER A 45 7.657 -17.887 -1.012 1.00 0.00 H new ATOM 0 HA SER A 45 6.907 -19.249 1.318 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.379 -19.720 1.469 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.682 -20.077 -0.098 1.00 0.00 H new ATOM 0 HG SER A 45 10.665 -18.888 -0.270 1.00 0.00 H new ATOM 628 N GLY A 46 7.682 -18.023 3.359 1.00 0.00 N ATOM 629 CA GLY A 46 7.923 -17.197 4.528 1.00 0.00 C ATOM 630 C GLY A 46 8.317 -18.012 5.743 1.00 0.00 C ATOM 631 O GLY A 46 9.250 -18.808 5.654 1.00 0.00 O ATOM 0 H GLY A 46 7.307 -18.950 3.560 1.00 0.00 H new ATOM 0 HA2 GLY A 46 8.712 -16.479 4.305 1.00 0.00 H new ATOM 0 HA3 GLY A 46 7.024 -16.623 4.755 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 200 -2.747 -0.206 -8.594 1.00 0.00 ZN