USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 308 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 3:sc= 0.525! 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 -57:sc= 0.956 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.949 K(o=-0.95,f=-0.2) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : 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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -172:sc= -1.61 (180deg=-1.95) USER MOD Single : A 32 GLN : amide:sc= -0.617 X(o=-0.62,f=-0.56) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= -0.0317 (180deg=-0.0317) USER MOD Single : A 36 THR OG1 : rot 7:sc= -0.492 USER MOD Single : A 39 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0294) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0.0151 USER MOD Single : A 45 SER OG : rot -57:sc= 0.0521 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.356 -22.478 -11.490 1.00 0.00 N ATOM 2 CA GLY A 1 10.856 -22.854 -10.180 1.00 0.00 C ATOM 3 C GLY A 1 9.838 -21.867 -9.643 1.00 0.00 C ATOM 4 O GLY A 1 10.177 -20.976 -8.865 1.00 0.00 O ATOM 0 H1 GLY A 1 12.048 -23.184 -11.813 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.565 -22.435 -12.164 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.813 -21.546 -11.433 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.403 -23.844 -10.238 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.691 -22.926 -9.483 1.00 0.00 H new ATOM 8 N SER A 2 8.586 -22.026 -10.061 1.00 0.00 N ATOM 9 CA SER A 2 7.516 -21.139 -9.621 1.00 0.00 C ATOM 10 C SER A 2 6.149 -21.755 -9.902 1.00 0.00 C ATOM 11 O SER A 2 5.873 -22.198 -11.018 1.00 0.00 O ATOM 12 CB SER A 2 7.630 -19.782 -10.320 1.00 0.00 C ATOM 13 OG SER A 2 6.629 -18.888 -9.864 1.00 0.00 O ATOM 0 H SER A 2 8.288 -22.760 -10.703 1.00 0.00 H new ATOM 0 HA SER A 2 7.616 -20.996 -8.545 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.616 -19.355 -10.134 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.539 -19.916 -11.398 1.00 0.00 H new ATOM 0 HG SER A 2 6.724 -18.028 -10.324 1.00 0.00 H new ATOM 19 N SER A 3 5.297 -21.781 -8.883 1.00 0.00 N ATOM 20 CA SER A 3 3.960 -22.347 -9.018 1.00 0.00 C ATOM 21 C SER A 3 3.109 -22.030 -7.791 1.00 0.00 C ATOM 22 O SER A 3 3.510 -22.297 -6.659 1.00 0.00 O ATOM 23 CB SER A 3 4.041 -23.861 -9.218 1.00 0.00 C ATOM 24 OG SER A 3 4.244 -24.529 -7.985 1.00 0.00 O ATOM 0 H SER A 3 5.509 -21.417 -7.954 1.00 0.00 H new ATOM 0 HA SER A 3 3.489 -21.897 -9.892 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.122 -24.219 -9.682 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.856 -24.097 -9.902 1.00 0.00 H new ATOM 0 HG SER A 3 4.245 -23.875 -7.255 1.00 0.00 H new ATOM 30 N GLY A 4 1.932 -21.458 -8.026 1.00 0.00 N ATOM 31 CA GLY A 4 1.043 -21.113 -6.932 1.00 0.00 C ATOM 32 C GLY A 4 0.597 -19.666 -6.981 1.00 0.00 C ATOM 33 O GLY A 4 1.387 -18.756 -6.730 1.00 0.00 O ATOM 0 H GLY A 4 1.578 -21.227 -8.955 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.167 -21.761 -6.962 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.548 -21.302 -5.985 1.00 0.00 H new ATOM 37 N SER A 5 -0.674 -19.451 -7.309 1.00 0.00 N ATOM 38 CA SER A 5 -1.223 -18.103 -7.396 1.00 0.00 C ATOM 39 C SER A 5 -1.174 -17.408 -6.039 1.00 0.00 C ATOM 40 O SER A 5 -0.773 -16.248 -5.938 1.00 0.00 O ATOM 41 CB SER A 5 -2.664 -18.149 -7.907 1.00 0.00 C ATOM 42 OG SER A 5 -2.708 -18.493 -9.281 1.00 0.00 O ATOM 0 H SER A 5 -1.342 -20.193 -7.519 1.00 0.00 H new ATOM 0 HA SER A 5 -0.614 -17.534 -8.098 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.235 -18.875 -7.329 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.137 -17.179 -7.757 1.00 0.00 H new ATOM 0 HG SER A 5 -3.640 -18.517 -9.582 1.00 0.00 H new ATOM 48 N SER A 6 -1.586 -18.125 -4.998 1.00 0.00 N ATOM 49 CA SER A 6 -1.594 -17.576 -3.647 1.00 0.00 C ATOM 50 C SER A 6 -2.521 -16.369 -3.556 1.00 0.00 C ATOM 51 O SER A 6 -2.190 -15.363 -2.930 1.00 0.00 O ATOM 52 CB SER A 6 -0.177 -17.179 -3.228 1.00 0.00 C ATOM 53 OG SER A 6 0.622 -18.323 -2.981 1.00 0.00 O ATOM 0 H SER A 6 -1.918 -19.087 -5.064 1.00 0.00 H new ATOM 0 HA SER A 6 -1.963 -18.346 -2.970 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.281 -16.574 -4.011 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.219 -16.561 -2.331 1.00 0.00 H new ATOM 0 HG SER A 6 1.523 -18.042 -2.717 1.00 0.00 H new ATOM 59 N GLY A 7 -3.687 -16.476 -4.187 1.00 0.00 N ATOM 60 CA GLY A 7 -4.645 -15.387 -4.166 1.00 0.00 C ATOM 61 C GLY A 7 -6.080 -15.877 -4.162 1.00 0.00 C ATOM 62 O GLY A 7 -6.871 -15.515 -5.034 1.00 0.00 O ATOM 0 H GLY A 7 -3.985 -17.298 -4.712 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.472 -14.772 -3.283 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.485 -14.749 -5.035 1.00 0.00 H new ATOM 66 N THR A 8 -6.418 -16.705 -3.178 1.00 0.00 N ATOM 67 CA THR A 8 -7.765 -17.248 -3.065 1.00 0.00 C ATOM 68 C THR A 8 -8.559 -16.527 -1.981 1.00 0.00 C ATOM 69 O THR A 8 -9.293 -17.152 -1.216 1.00 0.00 O ATOM 70 CB THR A 8 -7.739 -18.755 -2.750 1.00 0.00 C ATOM 71 OG1 THR A 8 -9.075 -19.270 -2.707 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.046 -19.019 -1.422 1.00 0.00 C ATOM 0 H THR A 8 -5.776 -17.014 -2.448 1.00 0.00 H new ATOM 0 HA THR A 8 -8.249 -17.095 -4.029 1.00 0.00 H new ATOM 0 HB THR A 8 -7.181 -19.259 -3.539 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.595 -18.775 -2.040 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.040 -20.090 -1.221 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.020 -18.653 -1.468 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.580 -18.503 -0.624 1.00 0.00 H new ATOM 80 N GLY A 9 -8.408 -15.208 -1.921 1.00 0.00 N ATOM 81 CA GLY A 9 -9.118 -14.424 -0.927 1.00 0.00 C ATOM 82 C GLY A 9 -10.230 -13.591 -1.532 1.00 0.00 C ATOM 83 O GLY A 9 -11.088 -14.111 -2.244 1.00 0.00 O ATOM 0 H GLY A 9 -7.807 -14.668 -2.543 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.537 -15.091 -0.174 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.414 -13.768 -0.415 1.00 0.00 H new ATOM 87 N GLY A 10 -10.217 -12.292 -1.247 1.00 0.00 N ATOM 88 CA GLY A 10 -11.239 -11.407 -1.774 1.00 0.00 C ATOM 89 C GLY A 10 -10.759 -10.620 -2.978 1.00 0.00 C ATOM 90 O GLY A 10 -10.085 -11.161 -3.854 1.00 0.00 O ATOM 0 H GLY A 10 -9.517 -11.837 -0.661 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.115 -11.993 -2.052 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.554 -10.715 -0.993 1.00 0.00 H new ATOM 94 N LYS A 11 -11.107 -9.338 -3.022 1.00 0.00 N ATOM 95 CA LYS A 11 -10.709 -8.474 -4.127 1.00 0.00 C ATOM 96 C LYS A 11 -9.676 -7.449 -3.671 1.00 0.00 C ATOM 97 O LYS A 11 -10.016 -6.311 -3.349 1.00 0.00 O ATOM 98 CB LYS A 11 -11.930 -7.759 -4.708 1.00 0.00 C ATOM 99 CG LYS A 11 -12.900 -8.689 -5.416 1.00 0.00 C ATOM 100 CD LYS A 11 -14.244 -8.020 -5.652 1.00 0.00 C ATOM 101 CE LYS A 11 -14.206 -7.107 -6.868 1.00 0.00 C ATOM 102 NZ LYS A 11 -14.314 -7.874 -8.140 1.00 0.00 N ATOM 0 H LYS A 11 -11.664 -8.874 -2.304 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.260 -9.098 -4.899 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.455 -7.244 -3.904 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.594 -6.996 -5.410 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.475 -9.001 -6.370 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.041 -9.591 -4.820 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.011 -8.782 -5.791 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.524 -7.443 -4.771 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.022 -6.387 -6.807 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.277 -6.537 -6.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.284 -7.217 -8.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.521 -8.543 -8.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.212 -8.398 -8.154 1.00 0.00 H new ATOM 116 N HIS A 12 -8.412 -7.860 -3.646 1.00 0.00 N ATOM 117 CA HIS A 12 -7.328 -6.976 -3.231 1.00 0.00 C ATOM 118 C HIS A 12 -6.590 -6.416 -4.443 1.00 0.00 C ATOM 119 O HIS A 12 -6.373 -7.119 -5.431 1.00 0.00 O ATOM 120 CB HIS A 12 -6.351 -7.724 -2.324 1.00 0.00 C ATOM 121 CG HIS A 12 -5.250 -8.414 -3.070 1.00 0.00 C ATOM 122 ND1 HIS A 12 -5.255 -9.768 -3.335 1.00 0.00 N ATOM 123 CD2 HIS A 12 -4.107 -7.931 -3.609 1.00 0.00 C ATOM 124 CE1 HIS A 12 -4.161 -10.087 -4.004 1.00 0.00 C ATOM 125 NE2 HIS A 12 -3.447 -8.989 -4.183 1.00 0.00 N ATOM 0 H HIS A 12 -8.113 -8.799 -3.908 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.762 -6.144 -2.676 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.914 -7.020 -1.616 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.902 -8.462 -1.741 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.775 -6.903 -3.591 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.895 -11.076 -4.346 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.552 -8.936 -4.669 1.00 0.00 H new ATOM 133 N PHE A 13 -6.206 -5.147 -4.361 1.00 0.00 N ATOM 134 CA PHE A 13 -5.493 -4.492 -5.452 1.00 0.00 C ATOM 135 C PHE A 13 -4.013 -4.330 -5.115 1.00 0.00 C ATOM 136 O PHE A 13 -3.661 -3.824 -4.050 1.00 0.00 O ATOM 137 CB PHE A 13 -6.113 -3.124 -5.746 1.00 0.00 C ATOM 138 CG PHE A 13 -7.549 -3.198 -6.181 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.566 -3.283 -5.244 1.00 0.00 C ATOM 140 CD2 PHE A 13 -7.881 -3.183 -7.526 1.00 0.00 C ATOM 141 CE1 PHE A 13 -9.888 -3.352 -5.641 1.00 0.00 C ATOM 142 CE2 PHE A 13 -9.202 -3.252 -7.929 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.206 -3.335 -6.985 1.00 0.00 C ATOM 0 H PHE A 13 -6.376 -4.551 -3.551 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.579 -5.121 -6.338 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.044 -2.503 -4.853 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.531 -2.630 -6.524 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.323 -3.295 -4.192 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.099 -3.117 -8.268 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.672 -3.419 -4.901 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.448 -3.241 -8.981 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.239 -3.387 -7.297 1.00 0.00 H new ATOM 153 N GLU A 14 -3.153 -4.763 -6.031 1.00 0.00 N ATOM 154 CA GLU A 14 -1.712 -4.667 -5.830 1.00 0.00 C ATOM 155 C GLU A 14 -1.124 -3.517 -6.643 1.00 0.00 C ATOM 156 O GLU A 14 -1.500 -3.301 -7.796 1.00 0.00 O ATOM 157 CB GLU A 14 -1.032 -5.981 -6.220 1.00 0.00 C ATOM 158 CG GLU A 14 0.433 -6.050 -5.823 1.00 0.00 C ATOM 159 CD GLU A 14 1.183 -7.151 -6.548 1.00 0.00 C ATOM 160 OE1 GLU A 14 0.829 -7.445 -7.709 1.00 0.00 O ATOM 161 OE2 GLU A 14 2.123 -7.719 -5.954 1.00 0.00 O ATOM 0 H GLU A 14 -3.429 -5.183 -6.919 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.531 -4.472 -4.773 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.566 -6.809 -5.753 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.114 -6.117 -7.298 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.908 -5.092 -6.034 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.507 -6.212 -4.748 1.00 0.00 H new ATOM 168 N CYS A 15 -0.200 -2.782 -6.034 1.00 0.00 N ATOM 169 CA CYS A 15 0.440 -1.653 -6.699 1.00 0.00 C ATOM 170 C CYS A 15 1.479 -2.133 -7.708 1.00 0.00 C ATOM 171 O CYS A 15 2.506 -2.701 -7.336 1.00 0.00 O ATOM 172 CB CYS A 15 1.100 -0.735 -5.669 1.00 0.00 C ATOM 173 SG CYS A 15 1.689 0.848 -6.353 1.00 0.00 S ATOM 0 H CYS A 15 0.123 -2.948 -5.081 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.329 -1.095 -7.233 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.387 -0.531 -4.870 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.942 -1.259 -5.218 1.00 0.00 H new ATOM 178 N THR A 16 1.204 -1.902 -8.988 1.00 0.00 N ATOM 179 CA THR A 16 2.113 -2.312 -10.051 1.00 0.00 C ATOM 180 C THR A 16 3.446 -1.580 -9.946 1.00 0.00 C ATOM 181 O THR A 16 4.402 -1.911 -10.647 1.00 0.00 O ATOM 182 CB THR A 16 1.505 -2.051 -11.442 1.00 0.00 C ATOM 183 OG1 THR A 16 0.168 -2.559 -11.495 1.00 0.00 O ATOM 184 CG2 THR A 16 2.345 -2.702 -12.531 1.00 0.00 C ATOM 0 H THR A 16 0.359 -1.433 -9.314 1.00 0.00 H new ATOM 0 HA THR A 16 2.279 -3.383 -9.930 1.00 0.00 H new ATOM 0 HB THR A 16 1.491 -0.974 -11.612 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.212 -2.388 -12.382 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.896 -2.504 -13.504 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.354 -2.291 -12.507 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.388 -3.778 -12.363 1.00 0.00 H new ATOM 192 N GLU A 17 3.503 -0.585 -9.066 1.00 0.00 N ATOM 193 CA GLU A 17 4.720 0.193 -8.871 1.00 0.00 C ATOM 194 C GLU A 17 5.659 -0.503 -7.890 1.00 0.00 C ATOM 195 O GLU A 17 6.808 -0.802 -8.218 1.00 0.00 O ATOM 196 CB GLU A 17 4.380 1.595 -8.361 1.00 0.00 C ATOM 197 CG GLU A 17 3.332 2.309 -9.199 1.00 0.00 C ATOM 198 CD GLU A 17 3.601 2.200 -10.687 1.00 0.00 C ATOM 199 OE1 GLU A 17 4.423 2.988 -11.200 1.00 0.00 O ATOM 200 OE2 GLU A 17 2.991 1.327 -11.338 1.00 0.00 O ATOM 0 H GLU A 17 2.721 -0.299 -8.477 1.00 0.00 H new ATOM 0 HA GLU A 17 5.225 0.277 -9.833 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.024 1.522 -7.333 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.289 2.196 -8.342 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.350 1.890 -8.980 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.301 3.361 -8.915 1.00 0.00 H new ATOM 207 N CYS A 18 5.162 -0.757 -6.684 1.00 0.00 N ATOM 208 CA CYS A 18 5.955 -1.416 -5.653 1.00 0.00 C ATOM 209 C CYS A 18 5.478 -2.849 -5.433 1.00 0.00 C ATOM 210 O CYS A 18 6.282 -3.760 -5.242 1.00 0.00 O ATOM 211 CB CYS A 18 5.875 -0.634 -4.341 1.00 0.00 C ATOM 212 SG CYS A 18 4.179 -0.388 -3.723 1.00 0.00 S ATOM 0 H CYS A 18 4.213 -0.516 -6.397 1.00 0.00 H new ATOM 0 HA CYS A 18 6.991 -1.444 -5.989 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.454 -1.159 -3.582 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.344 0.340 -4.482 1.00 0.00 H new ATOM 217 N GLY A 19 4.162 -3.040 -5.462 1.00 0.00 N ATOM 218 CA GLY A 19 3.600 -4.363 -5.264 1.00 0.00 C ATOM 219 C GLY A 19 2.797 -4.467 -3.983 1.00 0.00 C ATOM 220 O GLY A 19 2.446 -5.564 -3.548 1.00 0.00 O ATOM 0 H GLY A 19 3.476 -2.302 -5.619 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.961 -4.613 -6.111 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.405 -5.097 -5.245 1.00 0.00 H new ATOM 224 N LYS A 20 2.506 -3.322 -3.375 1.00 0.00 N ATOM 225 CA LYS A 20 1.740 -3.287 -2.135 1.00 0.00 C ATOM 226 C LYS A 20 0.279 -3.647 -2.387 1.00 0.00 C ATOM 227 O LYS A 20 -0.321 -3.197 -3.363 1.00 0.00 O ATOM 228 CB LYS A 20 1.831 -1.900 -1.494 1.00 0.00 C ATOM 229 CG LYS A 20 1.718 -1.922 0.021 1.00 0.00 C ATOM 230 CD LYS A 20 1.977 -0.549 0.619 1.00 0.00 C ATOM 231 CE LYS A 20 1.376 -0.425 2.011 1.00 0.00 C ATOM 232 NZ LYS A 20 2.286 -0.967 3.058 1.00 0.00 N ATOM 0 H LYS A 20 2.789 -2.405 -3.721 1.00 0.00 H new ATOM 0 HA LYS A 20 2.165 -4.024 -1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.780 -1.442 -1.773 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.041 -1.269 -1.900 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.723 -2.263 0.308 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.431 -2.638 0.430 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.051 -0.369 0.668 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.554 0.218 -0.031 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.162 0.623 2.222 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.425 -0.957 2.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.841 -0.864 3.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.470 -1.973 2.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.184 -0.442 3.043 1.00 0.00 H new ATOM 246 N ALA A 21 -0.287 -4.459 -1.501 1.00 0.00 N ATOM 247 CA ALA A 21 -1.678 -4.876 -1.627 1.00 0.00 C ATOM 248 C ALA A 21 -2.583 -4.050 -0.719 1.00 0.00 C ATOM 249 O ALA A 21 -2.279 -3.844 0.456 1.00 0.00 O ATOM 250 CB ALA A 21 -1.817 -6.357 -1.307 1.00 0.00 C ATOM 0 H ALA A 21 0.196 -4.841 -0.688 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.989 -4.708 -2.658 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.861 -6.654 -1.405 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.208 -6.938 -2.000 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.482 -6.542 -0.286 1.00 0.00 H new ATOM 256 N PHE A 22 -3.696 -3.579 -1.271 1.00 0.00 N ATOM 257 CA PHE A 22 -4.645 -2.774 -0.511 1.00 0.00 C ATOM 258 C PHE A 22 -6.040 -3.391 -0.553 1.00 0.00 C ATOM 259 O PHE A 22 -6.509 -3.823 -1.607 1.00 0.00 O ATOM 260 CB PHE A 22 -4.690 -1.346 -1.061 1.00 0.00 C ATOM 261 CG PHE A 22 -3.349 -0.671 -1.086 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.504 -0.820 -2.174 1.00 0.00 C ATOM 263 CD2 PHE A 22 -2.935 0.115 -0.023 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.269 -0.200 -2.199 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.701 0.738 -0.043 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.867 0.581 -1.133 1.00 0.00 C ATOM 0 H PHE A 22 -3.963 -3.741 -2.242 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.311 -2.747 0.526 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.096 -1.367 -2.072 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.375 -0.753 -0.455 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.814 -1.427 -3.012 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.584 0.243 0.831 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.618 -0.326 -3.052 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.389 1.347 0.793 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.097 1.068 -1.152 1.00 0.00 H new ATOM 276 N THR A 23 -6.698 -3.431 0.601 1.00 0.00 N ATOM 277 CA THR A 23 -8.037 -3.997 0.698 1.00 0.00 C ATOM 278 C THR A 23 -9.087 -3.016 0.190 1.00 0.00 C ATOM 279 O THR A 23 -10.280 -3.318 0.181 1.00 0.00 O ATOM 280 CB THR A 23 -8.378 -4.390 2.148 1.00 0.00 C ATOM 281 OG1 THR A 23 -7.518 -5.450 2.583 1.00 0.00 O ATOM 282 CG2 THR A 23 -9.830 -4.829 2.263 1.00 0.00 C ATOM 0 H THR A 23 -6.325 -3.078 1.482 1.00 0.00 H new ATOM 0 HA THR A 23 -8.047 -4.891 0.075 1.00 0.00 H new ATOM 0 HB THR A 23 -8.228 -3.517 2.783 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.740 -5.693 3.506 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.047 -5.102 3.296 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.483 -4.011 1.959 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.002 -5.690 1.617 1.00 0.00 H new ATOM 290 N ARG A 24 -8.635 -1.840 -0.233 1.00 0.00 N ATOM 291 CA ARG A 24 -9.537 -0.813 -0.742 1.00 0.00 C ATOM 292 C ARG A 24 -9.002 -0.215 -2.040 1.00 0.00 C ATOM 293 O ARG A 24 -7.865 0.255 -2.098 1.00 0.00 O ATOM 294 CB ARG A 24 -9.728 0.291 0.300 1.00 0.00 C ATOM 295 CG ARG A 24 -10.870 0.024 1.267 1.00 0.00 C ATOM 296 CD ARG A 24 -10.787 0.925 2.489 1.00 0.00 C ATOM 297 NE ARG A 24 -12.058 0.996 3.204 1.00 0.00 N ATOM 298 CZ ARG A 24 -12.446 0.100 4.105 1.00 0.00 C ATOM 299 NH1 ARG A 24 -11.664 -0.929 4.399 1.00 0.00 N ATOM 300 NH2 ARG A 24 -13.617 0.234 4.713 1.00 0.00 N ATOM 0 H ARG A 24 -7.650 -1.575 -0.233 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.500 -1.280 -0.947 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.804 0.409 0.866 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.910 1.235 -0.213 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.822 0.183 0.760 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.846 -1.020 1.581 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.013 0.554 3.161 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.488 1.927 2.181 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.682 1.776 3.001 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.763 -1.034 3.933 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.964 -1.616 5.091 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.220 1.025 4.489 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.914 -0.454 5.405 1.00 0.00 H new ATOM 314 N LYS A 25 -9.828 -0.237 -3.080 1.00 0.00 N ATOM 315 CA LYS A 25 -9.440 0.303 -4.378 1.00 0.00 C ATOM 316 C LYS A 25 -9.180 1.803 -4.287 1.00 0.00 C ATOM 317 O LYS A 25 -8.350 2.344 -5.018 1.00 0.00 O ATOM 318 CB LYS A 25 -10.530 0.026 -5.416 1.00 0.00 C ATOM 319 CG LYS A 25 -10.064 0.203 -6.850 1.00 0.00 C ATOM 320 CD LYS A 25 -11.215 0.062 -7.832 1.00 0.00 C ATOM 321 CE LYS A 25 -10.713 -0.116 -9.257 1.00 0.00 C ATOM 322 NZ LYS A 25 -10.316 1.182 -9.871 1.00 0.00 N ATOM 0 H LYS A 25 -10.772 -0.623 -3.050 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.519 -0.190 -4.688 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.894 -0.993 -5.285 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.373 0.692 -5.232 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.604 1.184 -6.966 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.297 -0.537 -7.078 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.831 -0.793 -7.552 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.852 0.945 -7.777 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.860 -0.795 -9.260 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.492 -0.581 -9.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.980 1.019 -10.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.136 1.821 -9.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.555 1.614 -9.309 1.00 0.00 H new ATOM 336 N SER A 26 -9.893 2.469 -3.385 1.00 0.00 N ATOM 337 CA SER A 26 -9.740 3.908 -3.200 1.00 0.00 C ATOM 338 C SER A 26 -8.443 4.226 -2.463 1.00 0.00 C ATOM 339 O SER A 26 -7.683 5.107 -2.869 1.00 0.00 O ATOM 340 CB SER A 26 -10.932 4.473 -2.425 1.00 0.00 C ATOM 341 OG SER A 26 -10.870 5.887 -2.355 1.00 0.00 O ATOM 0 H SER A 26 -10.582 2.036 -2.771 1.00 0.00 H new ATOM 0 HA SER A 26 -9.702 4.374 -4.185 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.861 4.170 -2.908 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.946 4.056 -1.418 1.00 0.00 H new ATOM 0 HG SER A 26 -11.643 6.224 -1.856 1.00 0.00 H new ATOM 347 N THR A 27 -8.194 3.503 -1.376 1.00 0.00 N ATOM 348 CA THR A 27 -6.990 3.708 -0.580 1.00 0.00 C ATOM 349 C THR A 27 -5.735 3.543 -1.430 1.00 0.00 C ATOM 350 O THR A 27 -4.800 4.339 -1.336 1.00 0.00 O ATOM 351 CB THR A 27 -6.926 2.726 0.605 1.00 0.00 C ATOM 352 OG1 THR A 27 -8.007 2.980 1.510 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.601 2.853 1.342 1.00 0.00 C ATOM 0 H THR A 27 -8.811 2.770 -1.026 1.00 0.00 H new ATOM 0 HA THR A 27 -7.035 4.727 -0.196 1.00 0.00 H new ATOM 0 HB THR A 27 -7.010 1.712 0.214 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.961 2.351 2.260 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.579 2.150 2.175 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.782 2.631 0.658 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.492 3.869 1.722 1.00 0.00 H new ATOM 361 N LEU A 28 -5.720 2.506 -2.260 1.00 0.00 N ATOM 362 CA LEU A 28 -4.579 2.237 -3.128 1.00 0.00 C ATOM 363 C LEU A 28 -4.353 3.388 -4.103 1.00 0.00 C ATOM 364 O LEU A 28 -3.235 3.884 -4.244 1.00 0.00 O ATOM 365 CB LEU A 28 -4.797 0.935 -3.901 1.00 0.00 C ATOM 366 CG LEU A 28 -4.114 0.842 -5.266 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.602 0.829 -5.106 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.584 -0.397 -6.014 1.00 0.00 C ATOM 0 H LEU A 28 -6.485 1.838 -2.350 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.693 2.137 -2.501 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.447 0.107 -3.285 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.869 0.795 -4.043 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.389 1.720 -5.850 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.133 0.762 -6.088 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.281 1.746 -4.612 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.307 -0.030 -4.504 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.088 -0.447 -6.983 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.339 -1.287 -5.434 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.663 -0.346 -6.161 1.00 0.00 H new ATOM 380 N SER A 29 -5.422 3.809 -4.771 1.00 0.00 N ATOM 381 CA SER A 29 -5.340 4.902 -5.734 1.00 0.00 C ATOM 382 C SER A 29 -4.583 6.089 -5.145 1.00 0.00 C ATOM 383 O SER A 29 -3.853 6.785 -5.850 1.00 0.00 O ATOM 384 CB SER A 29 -6.742 5.338 -6.163 1.00 0.00 C ATOM 385 OG SER A 29 -7.208 4.558 -7.250 1.00 0.00 O ATOM 0 H SER A 29 -6.355 3.410 -4.664 1.00 0.00 H new ATOM 0 HA SER A 29 -4.796 4.544 -6.608 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.429 5.243 -5.322 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.728 6.391 -6.446 1.00 0.00 H new ATOM 0 HG SER A 29 -8.107 4.855 -7.504 1.00 0.00 H new ATOM 391 N MET A 30 -4.765 6.313 -3.848 1.00 0.00 N ATOM 392 CA MET A 30 -4.099 7.415 -3.163 1.00 0.00 C ATOM 393 C MET A 30 -2.626 7.098 -2.927 1.00 0.00 C ATOM 394 O MET A 30 -1.781 7.994 -2.921 1.00 0.00 O ATOM 395 CB MET A 30 -4.790 7.707 -1.829 1.00 0.00 C ATOM 396 CG MET A 30 -6.254 8.090 -1.975 1.00 0.00 C ATOM 397 SD MET A 30 -6.974 8.677 -0.429 1.00 0.00 S ATOM 398 CE MET A 30 -7.463 7.127 0.326 1.00 0.00 C ATOM 0 H MET A 30 -5.367 5.747 -3.251 1.00 0.00 H new ATOM 0 HA MET A 30 -4.165 8.298 -3.799 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.715 6.827 -1.190 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.260 8.514 -1.324 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.349 8.867 -2.734 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.818 7.227 -2.330 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.051 7.328 1.222 1.00 0.00 H new ATOM 0 HE2 MET A 30 -8.062 6.552 -0.380 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.574 6.557 0.596 1.00 0.00 H new ATOM 408 N HIS A 31 -2.324 5.818 -2.732 1.00 0.00 N ATOM 409 CA HIS A 31 -0.952 5.383 -2.496 1.00 0.00 C ATOM 410 C HIS A 31 -0.142 5.416 -3.788 1.00 0.00 C ATOM 411 O HIS A 31 1.012 5.845 -3.796 1.00 0.00 O ATOM 412 CB HIS A 31 -0.936 3.972 -1.906 1.00 0.00 C ATOM 413 CG HIS A 31 0.322 3.215 -2.198 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.472 3.348 -1.449 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.607 2.311 -3.164 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.410 2.560 -1.943 1.00 0.00 C ATOM 417 NE2 HIS A 31 1.911 1.919 -2.984 1.00 0.00 N ATOM 0 H HIS A 31 -3.011 5.064 -2.733 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.496 6.071 -1.784 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.069 4.037 -0.826 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.786 3.413 -2.298 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.581 3.959 -0.640 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.066 1.963 -3.934 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.415 2.457 -1.560 1.00 0.00 H new ATOM 425 N GLN A 32 -0.753 4.960 -4.876 1.00 0.00 N ATOM 426 CA GLN A 32 -0.087 4.937 -6.173 1.00 0.00 C ATOM 427 C GLN A 32 0.439 6.320 -6.540 1.00 0.00 C ATOM 428 O GLN A 32 1.335 6.455 -7.374 1.00 0.00 O ATOM 429 CB GLN A 32 -1.047 4.440 -7.255 1.00 0.00 C ATOM 430 CG GLN A 32 -1.537 3.019 -7.027 1.00 0.00 C ATOM 431 CD GLN A 32 -2.508 2.558 -8.097 1.00 0.00 C ATOM 432 OE1 GLN A 32 -3.359 3.323 -8.550 1.00 0.00 O ATOM 433 NE2 GLN A 32 -2.384 1.301 -8.507 1.00 0.00 N ATOM 0 H GLN A 32 -1.708 4.601 -4.886 1.00 0.00 H new ATOM 0 HA GLN A 32 0.759 4.253 -6.106 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.906 5.109 -7.302 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.549 4.493 -8.223 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.682 2.343 -7.002 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.020 2.957 -6.052 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.664 0.702 -8.104 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.009 0.935 -9.225 1.00 0.00 H new ATOM 442 N LYS A 33 -0.123 7.347 -5.911 1.00 0.00 N ATOM 443 CA LYS A 33 0.289 8.722 -6.170 1.00 0.00 C ATOM 444 C LYS A 33 1.734 8.947 -5.738 1.00 0.00 C ATOM 445 O LYS A 33 2.388 9.888 -6.189 1.00 0.00 O ATOM 446 CB LYS A 33 -0.632 9.699 -5.436 1.00 0.00 C ATOM 447 CG LYS A 33 -1.969 9.910 -6.126 1.00 0.00 C ATOM 448 CD LYS A 33 -2.655 11.174 -5.637 1.00 0.00 C ATOM 449 CE LYS A 33 -3.570 10.890 -4.455 1.00 0.00 C ATOM 450 NZ LYS A 33 -4.963 10.595 -4.890 1.00 0.00 N ATOM 0 H LYS A 33 -0.865 7.253 -5.218 1.00 0.00 H new ATOM 0 HA LYS A 33 0.217 8.901 -7.243 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.808 9.330 -4.426 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.126 10.660 -5.340 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.818 9.971 -7.204 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.614 9.051 -5.942 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.903 11.909 -5.348 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.234 11.613 -6.450 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.180 10.044 -3.889 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.573 11.749 -3.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.555 10.407 -4.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.345 11.412 -5.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.964 9.760 -5.510 1.00 0.00 H new ATOM 464 N ILE A 34 2.228 8.077 -4.863 1.00 0.00 N ATOM 465 CA ILE A 34 3.597 8.181 -4.372 1.00 0.00 C ATOM 466 C ILE A 34 4.598 7.783 -5.451 1.00 0.00 C ATOM 467 O ILE A 34 5.800 8.012 -5.311 1.00 0.00 O ATOM 468 CB ILE A 34 3.818 7.297 -3.131 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.032 5.840 -3.547 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.637 7.414 -2.179 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.284 4.909 -2.381 1.00 0.00 C ATOM 0 H ILE A 34 1.701 7.292 -4.480 1.00 0.00 H new ATOM 0 HA ILE A 34 3.757 9.224 -4.098 1.00 0.00 H new ATOM 0 HB ILE A 34 4.712 7.642 -2.612 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.155 5.494 -4.094 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.877 5.787 -4.233 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.809 6.783 -1.307 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.527 8.451 -1.861 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.728 7.092 -2.686 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.427 3.894 -2.750 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.178 5.230 -1.846 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.429 4.932 -1.705 1.00 0.00 H new ATOM 483 N HIS A 35 4.095 7.189 -6.528 1.00 0.00 N ATOM 484 CA HIS A 35 4.946 6.762 -7.633 1.00 0.00 C ATOM 485 C HIS A 35 4.763 7.672 -8.844 1.00 0.00 C ATOM 486 O HIS A 35 5.625 7.741 -9.720 1.00 0.00 O ATOM 487 CB HIS A 35 4.633 5.315 -8.016 1.00 0.00 C ATOM 488 CG HIS A 35 4.783 4.349 -6.881 1.00 0.00 C ATOM 489 ND1 HIS A 35 6.004 4.006 -6.341 1.00 0.00 N ATOM 490 CD2 HIS A 35 3.855 3.654 -6.183 1.00 0.00 C ATOM 491 CE1 HIS A 35 5.822 3.140 -5.361 1.00 0.00 C ATOM 492 NE2 HIS A 35 4.526 2.910 -5.244 1.00 0.00 N ATOM 0 H HIS A 35 3.103 6.992 -6.659 1.00 0.00 H new ATOM 0 HA HIS A 35 5.984 6.827 -7.306 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.613 5.261 -8.396 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.292 5.012 -8.829 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.907 4.365 -6.650 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.786 3.680 -6.336 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.600 2.695 -4.758 1.00 0.00 H new ATOM 500 N THR A 36 3.632 8.370 -8.887 1.00 0.00 N ATOM 501 CA THR A 36 3.334 9.275 -9.991 1.00 0.00 C ATOM 502 C THR A 36 4.285 10.466 -9.997 1.00 0.00 C ATOM 503 O THR A 36 4.752 10.895 -11.051 1.00 0.00 O ATOM 504 CB THR A 36 1.884 9.790 -9.919 1.00 0.00 C ATOM 505 OG1 THR A 36 1.547 10.119 -8.567 1.00 0.00 O ATOM 506 CG2 THR A 36 0.912 8.746 -10.449 1.00 0.00 C ATOM 0 H THR A 36 2.908 8.326 -8.170 1.00 0.00 H new ATOM 0 HA THR A 36 3.464 8.705 -10.911 1.00 0.00 H new ATOM 0 HB THR A 36 1.808 10.683 -10.539 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.347 10.053 -8.005 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.106 9.132 -10.388 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.152 8.519 -11.488 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.992 7.838 -9.851 1.00 0.00 H new ATOM 514 N GLY A 37 4.568 10.998 -8.812 1.00 0.00 N ATOM 515 CA GLY A 37 5.463 12.135 -8.704 1.00 0.00 C ATOM 516 C GLY A 37 6.920 11.742 -8.842 1.00 0.00 C ATOM 517 O GLY A 37 7.602 11.503 -7.846 1.00 0.00 O ATOM 0 H GLY A 37 4.193 10.662 -7.925 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.212 12.865 -9.474 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.311 12.623 -7.741 1.00 0.00 H new ATOM 521 N GLU A 38 7.398 11.672 -10.080 1.00 0.00 N ATOM 522 CA GLU A 38 8.784 11.302 -10.344 1.00 0.00 C ATOM 523 C GLU A 38 9.394 12.204 -11.413 1.00 0.00 C ATOM 524 O GLU A 38 8.683 12.772 -12.242 1.00 0.00 O ATOM 525 CB GLU A 38 8.869 9.839 -10.786 1.00 0.00 C ATOM 526 CG GLU A 38 10.211 9.192 -10.493 1.00 0.00 C ATOM 527 CD GLU A 38 10.269 8.569 -9.112 1.00 0.00 C ATOM 528 OE1 GLU A 38 9.687 9.152 -8.174 1.00 0.00 O ATOM 529 OE2 GLU A 38 10.897 7.499 -8.969 1.00 0.00 O ATOM 0 H GLU A 38 6.847 11.866 -10.916 1.00 0.00 H new ATOM 0 HA GLU A 38 9.349 11.429 -9.421 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.084 9.271 -10.286 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.673 9.780 -11.857 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.412 8.426 -11.242 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.998 9.940 -10.583 1.00 0.00 H new ATOM 536 N LYS A 39 10.716 12.331 -11.387 1.00 0.00 N ATOM 537 CA LYS A 39 11.424 13.163 -12.353 1.00 0.00 C ATOM 538 C LYS A 39 10.813 13.024 -13.743 1.00 0.00 C ATOM 539 O LYS A 39 10.217 12.002 -14.086 1.00 0.00 O ATOM 540 CB LYS A 39 12.906 12.782 -12.395 1.00 0.00 C ATOM 541 CG LYS A 39 13.730 13.418 -11.289 1.00 0.00 C ATOM 542 CD LYS A 39 15.182 13.587 -11.702 1.00 0.00 C ATOM 543 CE LYS A 39 15.940 12.270 -11.624 1.00 0.00 C ATOM 544 NZ LYS A 39 16.265 11.900 -10.219 1.00 0.00 N ATOM 0 H LYS A 39 11.319 11.868 -10.707 1.00 0.00 H new ATOM 0 HA LYS A 39 11.331 14.202 -12.037 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.996 11.698 -12.326 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.320 13.075 -13.360 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.308 14.390 -11.033 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.675 12.801 -10.392 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.229 13.976 -12.719 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.662 14.323 -11.057 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.343 11.480 -12.079 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.861 12.346 -12.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.895 11.073 -10.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 16.739 12.698 -9.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.388 11.670 -9.709 1.00 0.00 H new ATOM 558 N PRO A 40 10.962 14.073 -14.565 1.00 0.00 N ATOM 559 CA PRO A 40 10.433 14.091 -15.931 1.00 0.00 C ATOM 560 C PRO A 40 11.182 13.136 -16.855 1.00 0.00 C ATOM 561 O PRO A 40 10.626 12.644 -17.837 1.00 0.00 O ATOM 562 CB PRO A 40 10.644 15.540 -16.375 1.00 0.00 C ATOM 563 CG PRO A 40 11.780 16.029 -15.545 1.00 0.00 C ATOM 564 CD PRO A 40 11.660 15.324 -14.222 1.00 0.00 C ATOM 0 HA PRO A 40 9.393 13.767 -15.969 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.877 15.598 -17.438 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.748 16.139 -16.212 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.735 15.806 -16.021 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.732 17.110 -15.417 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.637 15.131 -13.779 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.095 15.915 -13.501 1.00 0.00 H new ATOM 572 N SER A 41 12.446 12.878 -16.534 1.00 0.00 N ATOM 573 CA SER A 41 13.272 11.985 -17.337 1.00 0.00 C ATOM 574 C SER A 41 12.547 10.670 -17.606 1.00 0.00 C ATOM 575 O SER A 41 11.914 10.103 -16.716 1.00 0.00 O ATOM 576 CB SER A 41 14.601 11.713 -16.631 1.00 0.00 C ATOM 577 OG SER A 41 15.619 11.394 -17.565 1.00 0.00 O ATOM 0 H SER A 41 12.920 13.275 -15.723 1.00 0.00 H new ATOM 0 HA SER A 41 13.469 12.473 -18.292 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.895 12.589 -16.053 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.480 10.891 -15.925 1.00 0.00 H new ATOM 0 HG SER A 41 16.459 11.226 -17.089 1.00 0.00 H new ATOM 583 N GLY A 42 12.645 10.189 -18.842 1.00 0.00 N ATOM 584 CA GLY A 42 11.994 8.944 -19.207 1.00 0.00 C ATOM 585 C GLY A 42 12.962 7.933 -19.788 1.00 0.00 C ATOM 586 O GLY A 42 14.039 8.280 -20.274 1.00 0.00 O ATOM 0 H GLY A 42 13.163 10.639 -19.597 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.513 8.518 -18.327 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.207 9.148 -19.933 1.00 0.00 H new ATOM 590 N PRO A 43 12.581 6.647 -19.739 1.00 0.00 N ATOM 591 CA PRO A 43 13.410 5.556 -20.260 1.00 0.00 C ATOM 592 C PRO A 43 13.503 5.573 -21.782 1.00 0.00 C ATOM 593 O PRO A 43 12.496 5.734 -22.472 1.00 0.00 O ATOM 594 CB PRO A 43 12.680 4.298 -19.782 1.00 0.00 C ATOM 595 CG PRO A 43 11.263 4.724 -19.613 1.00 0.00 C ATOM 596 CD PRO A 43 11.312 6.161 -19.174 1.00 0.00 C ATOM 0 HA PRO A 43 14.441 5.626 -19.913 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.767 3.490 -20.508 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.097 3.930 -18.845 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.710 4.620 -20.547 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.756 4.107 -18.872 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.461 6.726 -19.553 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.295 6.250 -18.088 1.00 0.00 H new ATOM 604 N SER A 44 14.716 5.406 -22.298 1.00 0.00 N ATOM 605 CA SER A 44 14.940 5.406 -23.739 1.00 0.00 C ATOM 606 C SER A 44 14.505 4.080 -24.356 1.00 0.00 C ATOM 607 O SER A 44 14.434 3.945 -25.577 1.00 0.00 O ATOM 608 CB SER A 44 16.416 5.664 -24.047 1.00 0.00 C ATOM 609 OG SER A 44 17.255 4.868 -23.228 1.00 0.00 O ATOM 0 H SER A 44 15.559 5.269 -21.740 1.00 0.00 H new ATOM 0 HA SER A 44 14.340 6.205 -24.175 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.615 5.447 -25.096 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.644 6.718 -23.891 1.00 0.00 H new ATOM 0 HG SER A 44 18.193 5.050 -23.446 1.00 0.00 H new ATOM 615 N SER A 45 14.214 3.104 -23.502 1.00 0.00 N ATOM 616 CA SER A 45 13.789 1.787 -23.962 1.00 0.00 C ATOM 617 C SER A 45 14.628 1.330 -25.151 1.00 0.00 C ATOM 618 O SER A 45 14.099 0.837 -26.146 1.00 0.00 O ATOM 619 CB SER A 45 12.308 1.811 -24.347 1.00 0.00 C ATOM 620 OG SER A 45 11.778 0.499 -24.418 1.00 0.00 O ATOM 0 H SER A 45 14.265 3.200 -22.488 1.00 0.00 H new ATOM 0 HA SER A 45 13.933 1.080 -23.145 1.00 0.00 H new ATOM 0 HB2 SER A 45 11.748 2.394 -23.615 1.00 0.00 H new ATOM 0 HB3 SER A 45 12.187 2.308 -25.310 1.00 0.00 H new ATOM 0 HG SER A 45 12.299 -0.030 -25.058 1.00 0.00 H new ATOM 626 N GLY A 46 15.942 1.498 -25.039 1.00 0.00 N ATOM 627 CA GLY A 46 16.835 1.098 -26.111 1.00 0.00 C ATOM 628 C GLY A 46 16.257 1.381 -27.483 1.00 0.00 C ATOM 629 O GLY A 46 16.975 1.888 -28.343 1.00 0.00 O ATOM 0 H GLY A 46 16.404 1.904 -24.225 1.00 0.00 H new ATOM 0 HA2 GLY A 46 17.784 1.624 -26.004 1.00 0.00 H new ATOM 0 HA3 GLY A 46 17.049 0.033 -26.023 1.00 0.00 H new TER 633 GLY A 46 HETATM 634 ZN ZN A 201 3.161 1.544 -4.614 1.00 0.00 ZN