USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 318 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+ -127:sc= 0.0616 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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+ -118:sc= 0.00186 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc=-0.00275 USER MOD Single : A 14 LYS NZ :NH3+ -175:sc= -0.449 (180deg=-0.558) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -2.2! C(o=-2.2!,f=-5.8!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 32 GLN : amide:sc= -2.14 K(o=-2.1,f=-4.4!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -13:sc= 0.969 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0285 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.191 -19.025 -24.799 1.00 0.00 N ATOM 2 CA GLY A 1 -23.125 -18.095 -24.191 1.00 0.00 C ATOM 3 C GLY A 1 -22.626 -17.554 -22.866 1.00 0.00 C ATOM 4 O GLY A 1 -21.424 -17.555 -22.601 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.987 -18.725 -25.774 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.308 -19.039 -24.249 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.608 -19.978 -24.810 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.303 -17.265 -24.875 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -24.082 -18.594 -24.039 1.00 0.00 H new ATOM 8 N SER A 2 -23.550 -17.088 -22.033 1.00 0.00 N ATOM 9 CA SER A 2 -23.196 -16.536 -20.730 1.00 0.00 C ATOM 10 C SER A 2 -22.950 -17.650 -19.717 1.00 0.00 C ATOM 11 O SER A 2 -23.365 -18.791 -19.919 1.00 0.00 O ATOM 12 CB SER A 2 -24.305 -15.609 -20.227 1.00 0.00 C ATOM 13 OG SER A 2 -23.785 -14.614 -19.363 1.00 0.00 O ATOM 0 H SER A 2 -24.549 -17.081 -22.236 1.00 0.00 H new ATOM 0 HA SER A 2 -22.276 -15.962 -20.843 1.00 0.00 H new ATOM 0 HB2 SER A 2 -24.800 -15.136 -21.075 1.00 0.00 H new ATOM 0 HB3 SER A 2 -25.061 -16.193 -19.701 1.00 0.00 H new ATOM 0 HG SER A 2 -24.513 -14.034 -19.057 1.00 0.00 H new ATOM 19 N SER A 3 -22.271 -17.309 -18.626 1.00 0.00 N ATOM 20 CA SER A 3 -21.965 -18.280 -17.582 1.00 0.00 C ATOM 21 C SER A 3 -22.959 -18.169 -16.429 1.00 0.00 C ATOM 22 O SER A 3 -23.530 -19.166 -15.990 1.00 0.00 O ATOM 23 CB SER A 3 -20.541 -18.072 -17.064 1.00 0.00 C ATOM 24 OG SER A 3 -19.598 -18.155 -18.119 1.00 0.00 O ATOM 0 H SER A 3 -21.923 -16.368 -18.442 1.00 0.00 H new ATOM 0 HA SER A 3 -22.045 -19.278 -18.013 1.00 0.00 H new ATOM 0 HB2 SER A 3 -20.465 -17.098 -16.580 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.312 -18.823 -16.308 1.00 0.00 H new ATOM 0 HG SER A 3 -18.696 -18.017 -17.763 1.00 0.00 H new ATOM 30 N GLY A 4 -23.158 -16.948 -15.943 1.00 0.00 N ATOM 31 CA GLY A 4 -24.082 -16.728 -14.846 1.00 0.00 C ATOM 32 C GLY A 4 -23.693 -15.539 -13.990 1.00 0.00 C ATOM 33 O GLY A 4 -22.720 -14.845 -14.284 1.00 0.00 O ATOM 0 H GLY A 4 -22.696 -16.107 -16.289 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -25.084 -16.572 -15.245 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -24.122 -17.622 -14.224 1.00 0.00 H new ATOM 37 N SER A 5 -24.455 -15.302 -12.927 1.00 0.00 N ATOM 38 CA SER A 5 -24.188 -14.186 -12.028 1.00 0.00 C ATOM 39 C SER A 5 -23.456 -14.659 -10.776 1.00 0.00 C ATOM 40 O SER A 5 -23.763 -15.717 -10.226 1.00 0.00 O ATOM 41 CB SER A 5 -25.495 -13.494 -11.637 1.00 0.00 C ATOM 42 OG SER A 5 -25.246 -12.333 -10.863 1.00 0.00 O ATOM 0 H SER A 5 -25.263 -15.868 -12.667 1.00 0.00 H new ATOM 0 HA SER A 5 -23.551 -13.474 -12.553 1.00 0.00 H new ATOM 0 HB2 SER A 5 -26.050 -13.224 -12.535 1.00 0.00 H new ATOM 0 HB3 SER A 5 -26.121 -14.185 -11.072 1.00 0.00 H new ATOM 0 HG SER A 5 -26.097 -11.908 -10.627 1.00 0.00 H new ATOM 48 N SER A 6 -22.485 -13.868 -10.331 1.00 0.00 N ATOM 49 CA SER A 6 -21.705 -14.208 -9.146 1.00 0.00 C ATOM 50 C SER A 6 -21.671 -13.039 -8.166 1.00 0.00 C ATOM 51 O SER A 6 -20.866 -12.119 -8.307 1.00 0.00 O ATOM 52 CB SER A 6 -20.280 -14.598 -9.542 1.00 0.00 C ATOM 53 OG SER A 6 -20.273 -15.782 -10.321 1.00 0.00 O ATOM 0 H SER A 6 -22.219 -12.988 -10.773 1.00 0.00 H new ATOM 0 HA SER A 6 -22.183 -15.057 -8.657 1.00 0.00 H new ATOM 0 HB2 SER A 6 -19.821 -13.786 -10.105 1.00 0.00 H new ATOM 0 HB3 SER A 6 -19.677 -14.745 -8.646 1.00 0.00 H new ATOM 0 HG SER A 6 -19.351 -16.009 -10.563 1.00 0.00 H new ATOM 59 N GLY A 7 -22.552 -13.083 -7.171 1.00 0.00 N ATOM 60 CA GLY A 7 -22.607 -12.024 -6.181 1.00 0.00 C ATOM 61 C GLY A 7 -21.438 -12.070 -5.217 1.00 0.00 C ATOM 62 O GLY A 7 -20.755 -13.088 -5.104 1.00 0.00 O ATOM 0 H GLY A 7 -23.229 -13.834 -7.033 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -22.619 -11.058 -6.687 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -23.539 -12.102 -5.621 1.00 0.00 H new ATOM 66 N THR A 8 -21.203 -10.962 -4.520 1.00 0.00 N ATOM 67 CA THR A 8 -20.107 -10.878 -3.563 1.00 0.00 C ATOM 68 C THR A 8 -20.522 -10.103 -2.318 1.00 0.00 C ATOM 69 O THR A 8 -21.082 -9.012 -2.413 1.00 0.00 O ATOM 70 CB THR A 8 -18.869 -10.205 -4.185 1.00 0.00 C ATOM 71 OG1 THR A 8 -18.458 -10.920 -5.356 1.00 0.00 O ATOM 72 CG2 THR A 8 -17.722 -10.155 -3.187 1.00 0.00 C ATOM 0 H THR A 8 -21.758 -10.110 -4.601 1.00 0.00 H new ATOM 0 HA THR A 8 -19.853 -11.900 -3.283 1.00 0.00 H new ATOM 0 HB THR A 8 -19.137 -9.185 -4.459 1.00 0.00 H new ATOM 0 HG1 THR A 8 -17.671 -10.485 -5.746 1.00 0.00 H new ATOM 0 HG21 THR A 8 -16.859 -9.676 -3.649 1.00 0.00 H new ATOM 0 HG22 THR A 8 -18.028 -9.585 -2.310 1.00 0.00 H new ATOM 0 HG23 THR A 8 -17.457 -11.169 -2.887 1.00 0.00 H new ATOM 80 N GLY A 9 -20.242 -10.674 -1.150 1.00 0.00 N ATOM 81 CA GLY A 9 -20.593 -10.021 0.097 1.00 0.00 C ATOM 82 C GLY A 9 -19.810 -8.743 0.324 1.00 0.00 C ATOM 83 O GLY A 9 -19.727 -7.893 -0.562 1.00 0.00 O ATOM 0 H GLY A 9 -19.779 -11.577 -1.046 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -21.659 -9.795 0.097 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -20.412 -10.706 0.925 1.00 0.00 H new ATOM 87 N GLU A 10 -19.234 -8.607 1.514 1.00 0.00 N ATOM 88 CA GLU A 10 -18.455 -7.422 1.854 1.00 0.00 C ATOM 89 C GLU A 10 -17.328 -7.205 0.849 1.00 0.00 C ATOM 90 O GLU A 10 -16.759 -8.160 0.320 1.00 0.00 O ATOM 91 CB GLU A 10 -17.877 -7.551 3.265 1.00 0.00 C ATOM 92 CG GLU A 10 -16.746 -8.560 3.369 1.00 0.00 C ATOM 93 CD GLU A 10 -16.444 -8.953 4.802 1.00 0.00 C ATOM 94 OE1 GLU A 10 -16.712 -8.138 5.710 1.00 0.00 O ATOM 95 OE2 GLU A 10 -15.941 -10.075 5.016 1.00 0.00 O ATOM 0 H GLU A 10 -19.292 -9.302 2.258 1.00 0.00 H new ATOM 0 HA GLU A 10 -19.121 -6.559 1.820 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -17.514 -6.576 3.590 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -18.674 -7.839 3.950 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -17.006 -9.452 2.799 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -15.848 -8.142 2.914 1.00 0.00 H new ATOM 102 N LYS A 11 -17.010 -5.941 0.589 1.00 0.00 N ATOM 103 CA LYS A 11 -15.950 -5.596 -0.351 1.00 0.00 C ATOM 104 C LYS A 11 -14.606 -5.483 0.360 1.00 0.00 C ATOM 105 O LYS A 11 -14.172 -4.388 0.718 1.00 0.00 O ATOM 106 CB LYS A 11 -16.277 -4.278 -1.058 1.00 0.00 C ATOM 107 CG LYS A 11 -15.505 -4.073 -2.349 1.00 0.00 C ATOM 108 CD LYS A 11 -16.160 -3.022 -3.230 1.00 0.00 C ATOM 109 CE LYS A 11 -15.856 -3.260 -4.702 1.00 0.00 C ATOM 110 NZ LYS A 11 -14.515 -2.738 -5.083 1.00 0.00 N ATOM 0 H LYS A 11 -17.472 -5.138 1.017 1.00 0.00 H new ATOM 0 HA LYS A 11 -15.883 -6.393 -1.092 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -17.345 -4.247 -1.274 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -16.064 -3.450 -0.382 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.483 -3.771 -2.119 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.444 -5.017 -2.891 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.239 -3.035 -3.073 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -15.808 -2.032 -2.940 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.904 -4.328 -4.915 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.620 -2.779 -5.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.623 -1.993 -5.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.045 -2.344 -4.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.939 -3.512 -5.471 1.00 0.00 H new ATOM 124 N ARG A 12 -13.951 -6.622 0.561 1.00 0.00 N ATOM 125 CA ARG A 12 -12.656 -6.651 1.230 1.00 0.00 C ATOM 126 C ARG A 12 -11.530 -6.336 0.249 1.00 0.00 C ATOM 127 O ARG A 12 -11.112 -7.194 -0.529 1.00 0.00 O ATOM 128 CB ARG A 12 -12.419 -8.020 1.871 1.00 0.00 C ATOM 129 CG ARG A 12 -12.329 -9.156 0.866 1.00 0.00 C ATOM 130 CD ARG A 12 -12.654 -10.495 1.509 1.00 0.00 C ATOM 131 NE ARG A 12 -12.583 -11.594 0.549 1.00 0.00 N ATOM 132 CZ ARG A 12 -11.457 -12.225 0.236 1.00 0.00 C ATOM 133 NH1 ARG A 12 -10.313 -11.868 0.803 1.00 0.00 N ATOM 134 NH2 ARG A 12 -11.474 -13.216 -0.647 1.00 0.00 N ATOM 0 H ARG A 12 -14.296 -7.537 0.270 1.00 0.00 H new ATOM 0 HA ARG A 12 -12.661 -5.888 2.009 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -11.497 -7.985 2.451 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -13.228 -8.229 2.571 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -13.018 -8.970 0.042 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -11.326 -9.189 0.441 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -11.959 -10.683 2.327 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -13.653 -10.456 1.943 1.00 0.00 H new ATOM 0 HE ARG A 12 -13.446 -11.893 0.094 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -10.296 -11.107 1.482 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.450 -12.355 0.561 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -12.352 -13.493 -1.086 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.609 -13.700 -0.887 1.00 0.00 H new ATOM 148 N TYR A 13 -11.045 -5.100 0.291 1.00 0.00 N ATOM 149 CA TYR A 13 -9.970 -4.670 -0.596 1.00 0.00 C ATOM 150 C TYR A 13 -8.661 -5.372 -0.245 1.00 0.00 C ATOM 151 O TYR A 13 -8.074 -5.126 0.808 1.00 0.00 O ATOM 152 CB TYR A 13 -9.788 -3.154 -0.513 1.00 0.00 C ATOM 153 CG TYR A 13 -11.046 -2.375 -0.821 1.00 0.00 C ATOM 154 CD1 TYR A 13 -11.997 -2.136 0.163 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.285 -1.878 -2.097 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.149 -1.425 -0.114 1.00 0.00 C ATOM 157 CE2 TYR A 13 -12.433 -1.165 -2.382 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.362 -0.941 -1.388 1.00 0.00 C ATOM 159 OH TYR A 13 -14.508 -0.233 -1.669 1.00 0.00 O ATOM 0 H TYR A 13 -11.379 -4.378 0.930 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.244 -4.940 -1.616 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.445 -2.892 0.488 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.005 -2.852 -1.208 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.833 -2.512 1.162 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.561 -2.052 -2.879 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.879 -1.249 0.663 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.602 -0.785 -3.379 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.503 0.037 -2.611 1.00 0.00 H new ATOM 169 N LYS A 14 -8.209 -6.247 -1.137 1.00 0.00 N ATOM 170 CA LYS A 14 -6.969 -6.984 -0.926 1.00 0.00 C ATOM 171 C LYS A 14 -5.766 -6.167 -1.387 1.00 0.00 C ATOM 172 O LYS A 14 -5.760 -5.618 -2.489 1.00 0.00 O ATOM 173 CB LYS A 14 -7.011 -8.318 -1.675 1.00 0.00 C ATOM 174 CG LYS A 14 -5.918 -9.285 -1.255 1.00 0.00 C ATOM 175 CD LYS A 14 -5.515 -10.202 -2.398 1.00 0.00 C ATOM 176 CE LYS A 14 -4.055 -10.616 -2.293 1.00 0.00 C ATOM 177 NZ LYS A 14 -3.141 -9.561 -2.813 1.00 0.00 N ATOM 0 H LYS A 14 -8.684 -6.463 -2.014 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.867 -7.177 0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.982 -8.786 -1.512 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.925 -8.128 -2.745 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.048 -8.725 -0.912 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.264 -9.883 -0.412 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.147 -11.090 -2.394 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.683 -9.696 -3.349 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.811 -10.827 -1.252 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.898 -11.539 -2.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.163 -9.914 -2.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.411 -9.317 -3.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.210 -8.715 -2.212 1.00 0.00 H new ATOM 191 N CYS A 15 -4.747 -6.093 -0.537 1.00 0.00 N ATOM 192 CA CYS A 15 -3.537 -5.345 -0.857 1.00 0.00 C ATOM 193 C CYS A 15 -2.736 -6.047 -1.949 1.00 0.00 C ATOM 194 O CYS A 15 -2.295 -7.183 -1.776 1.00 0.00 O ATOM 195 CB CYS A 15 -2.673 -5.173 0.394 1.00 0.00 C ATOM 196 SG CYS A 15 -1.274 -4.026 0.180 1.00 0.00 S ATOM 0 H CYS A 15 -4.735 -6.542 0.379 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.834 -4.362 -1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.301 -4.815 1.210 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.287 -6.148 0.693 1.00 0.00 H new ATOM 201 N ASN A 16 -2.552 -5.363 -3.073 1.00 0.00 N ATOM 202 CA ASN A 16 -1.804 -5.921 -4.194 1.00 0.00 C ATOM 203 C ASN A 16 -0.302 -5.842 -3.938 1.00 0.00 C ATOM 204 O ASN A 16 0.504 -6.103 -4.831 1.00 0.00 O ATOM 205 CB ASN A 16 -2.152 -5.179 -5.486 1.00 0.00 C ATOM 206 CG ASN A 16 -3.542 -5.518 -5.990 1.00 0.00 C ATOM 207 OD1 ASN A 16 -3.795 -6.634 -6.445 1.00 0.00 O ATOM 208 ND2 ASN A 16 -4.451 -4.553 -5.912 1.00 0.00 N ATOM 0 H ASN A 16 -2.910 -4.421 -3.232 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.083 -6.970 -4.299 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.082 -4.105 -5.315 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.419 -5.428 -6.254 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.403 -4.722 -6.236 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.197 -3.643 -5.528 1.00 0.00 H new ATOM 215 N GLU A 17 0.067 -5.481 -2.713 1.00 0.00 N ATOM 216 CA GLU A 17 1.472 -5.368 -2.341 1.00 0.00 C ATOM 217 C GLU A 17 1.897 -6.538 -1.458 1.00 0.00 C ATOM 218 O GLU A 17 2.856 -7.247 -1.766 1.00 0.00 O ATOM 219 CB GLU A 17 1.725 -4.047 -1.612 1.00 0.00 C ATOM 220 CG GLU A 17 1.302 -2.823 -2.406 1.00 0.00 C ATOM 221 CD GLU A 17 2.139 -2.619 -3.654 1.00 0.00 C ATOM 222 OE1 GLU A 17 2.063 -3.470 -4.564 1.00 0.00 O ATOM 223 OE2 GLU A 17 2.870 -1.609 -3.720 1.00 0.00 O ATOM 0 H GLU A 17 -0.587 -5.262 -1.962 1.00 0.00 H new ATOM 0 HA GLU A 17 2.066 -5.390 -3.255 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.189 -4.057 -0.663 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.787 -3.969 -1.378 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.254 -2.922 -2.688 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.379 -1.939 -1.773 1.00 0.00 H new ATOM 230 N CYS A 18 1.177 -6.734 -0.359 1.00 0.00 N ATOM 231 CA CYS A 18 1.478 -7.816 0.570 1.00 0.00 C ATOM 232 C CYS A 18 0.461 -8.946 0.438 1.00 0.00 C ATOM 233 O CYS A 18 0.826 -10.117 0.345 1.00 0.00 O ATOM 234 CB CYS A 18 1.491 -7.293 2.008 1.00 0.00 C ATOM 235 SG CYS A 18 -0.070 -6.514 2.530 1.00 0.00 S ATOM 0 H CYS A 18 0.380 -6.157 -0.090 1.00 0.00 H new ATOM 0 HA CYS A 18 2.465 -8.208 0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.715 -8.120 2.682 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.299 -6.569 2.113 1.00 0.00 H new ATOM 240 N GLY A 19 -0.819 -8.585 0.429 1.00 0.00 N ATOM 241 CA GLY A 19 -1.869 -9.579 0.307 1.00 0.00 C ATOM 242 C GLY A 19 -2.860 -9.519 1.453 1.00 0.00 C ATOM 243 O GLY A 19 -3.634 -10.452 1.664 1.00 0.00 O ATOM 0 H GLY A 19 -1.147 -7.622 0.504 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.398 -9.431 -0.635 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.422 -10.572 0.269 1.00 0.00 H new ATOM 247 N LYS A 20 -2.836 -8.417 2.196 1.00 0.00 N ATOM 248 CA LYS A 20 -3.739 -8.238 3.327 1.00 0.00 C ATOM 249 C LYS A 20 -5.125 -7.812 2.855 1.00 0.00 C ATOM 250 O LYS A 20 -5.369 -7.677 1.656 1.00 0.00 O ATOM 251 CB LYS A 20 -3.175 -7.195 4.295 1.00 0.00 C ATOM 252 CG LYS A 20 -2.060 -7.725 5.179 1.00 0.00 C ATOM 253 CD LYS A 20 -1.948 -6.934 6.471 1.00 0.00 C ATOM 254 CE LYS A 20 -2.826 -7.524 7.564 1.00 0.00 C ATOM 255 NZ LYS A 20 -2.143 -8.634 8.285 1.00 0.00 N ATOM 0 H LYS A 20 -2.201 -7.635 2.035 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.829 -9.194 3.843 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.801 -6.346 3.723 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.982 -6.824 4.926 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.245 -8.774 5.409 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.114 -7.678 4.640 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.910 -6.923 6.803 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.236 -5.898 6.291 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.097 -6.742 8.274 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.754 -7.892 7.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.774 -9.009 9.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.907 -9.391 7.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.271 -8.277 8.725 1.00 0.00 H new ATOM 269 N VAL A 21 -6.030 -7.600 3.806 1.00 0.00 N ATOM 270 CA VAL A 21 -7.391 -7.187 3.487 1.00 0.00 C ATOM 271 C VAL A 21 -7.912 -6.179 4.505 1.00 0.00 C ATOM 272 O VAL A 21 -7.439 -6.127 5.641 1.00 0.00 O ATOM 273 CB VAL A 21 -8.348 -8.393 3.439 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.408 -8.972 2.034 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.918 -9.453 4.443 1.00 0.00 C ATOM 0 H VAL A 21 -5.845 -7.708 4.803 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.357 -6.721 2.502 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.348 -8.053 3.709 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -9.089 -9.823 2.020 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.765 -8.210 1.341 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.413 -9.299 1.732 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.605 -10.298 4.396 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.909 -9.791 4.205 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.932 -9.030 5.447 1.00 0.00 H new ATOM 285 N PHE A 22 -8.891 -5.381 4.092 1.00 0.00 N ATOM 286 CA PHE A 22 -9.477 -4.373 4.968 1.00 0.00 C ATOM 287 C PHE A 22 -10.961 -4.187 4.666 1.00 0.00 C ATOM 288 O PHE A 22 -11.356 -4.037 3.510 1.00 0.00 O ATOM 289 CB PHE A 22 -8.742 -3.040 4.811 1.00 0.00 C ATOM 290 CG PHE A 22 -7.248 -3.165 4.908 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.536 -3.872 3.953 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.556 -2.574 5.953 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.161 -3.989 4.040 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.182 -2.687 6.045 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.483 -3.394 5.086 1.00 0.00 C ATOM 0 H PHE A 22 -9.295 -5.413 3.156 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.374 -4.718 5.997 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.000 -2.603 3.846 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.091 -2.349 5.578 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.061 -4.337 3.131 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.097 -2.018 6.705 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.618 -4.545 3.291 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.655 -2.223 6.866 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.409 -3.481 5.154 1.00 0.00 H new ATOM 305 N SER A 23 -11.778 -4.198 5.715 1.00 0.00 N ATOM 306 CA SER A 23 -13.219 -4.035 5.563 1.00 0.00 C ATOM 307 C SER A 23 -13.538 -3.011 4.477 1.00 0.00 C ATOM 308 O SER A 23 -14.400 -3.239 3.628 1.00 0.00 O ATOM 309 CB SER A 23 -13.847 -3.602 6.889 1.00 0.00 C ATOM 310 OG SER A 23 -15.251 -3.798 6.876 1.00 0.00 O ATOM 0 H SER A 23 -11.466 -4.318 6.679 1.00 0.00 H new ATOM 0 HA SER A 23 -13.640 -4.996 5.267 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.405 -4.170 7.707 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.625 -2.551 7.074 1.00 0.00 H new ATOM 0 HG SER A 23 -15.629 -3.515 7.735 1.00 0.00 H new ATOM 316 N ARG A 24 -12.837 -1.883 4.512 1.00 0.00 N ATOM 317 CA ARG A 24 -13.046 -0.823 3.533 1.00 0.00 C ATOM 318 C ARG A 24 -11.718 -0.368 2.934 1.00 0.00 C ATOM 319 O ARG A 24 -10.650 -0.670 3.464 1.00 0.00 O ATOM 320 CB ARG A 24 -13.759 0.365 4.181 1.00 0.00 C ATOM 321 CG ARG A 24 -14.956 -0.032 5.030 1.00 0.00 C ATOM 322 CD ARG A 24 -16.197 -0.246 4.177 1.00 0.00 C ATOM 323 NE ARG A 24 -17.422 -0.187 4.969 1.00 0.00 N ATOM 324 CZ ARG A 24 -17.954 0.945 5.416 1.00 0.00 C ATOM 325 NH1 ARG A 24 -17.372 2.106 5.149 1.00 0.00 N ATOM 326 NH2 ARG A 24 -19.072 0.917 6.131 1.00 0.00 N ATOM 0 H ARG A 24 -12.119 -1.679 5.208 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.670 -1.219 2.732 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -13.048 0.910 4.802 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.089 1.050 3.400 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.728 -0.946 5.578 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.151 0.743 5.771 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.234 0.512 3.395 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.133 -1.214 3.680 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.895 -1.063 5.191 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -16.513 2.132 4.599 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -17.783 2.974 5.494 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -19.523 0.026 6.338 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -19.480 1.787 6.474 1.00 0.00 H new ATOM 340 N ASN A 25 -11.795 0.360 1.824 1.00 0.00 N ATOM 341 CA ASN A 25 -10.600 0.855 1.151 1.00 0.00 C ATOM 342 C ASN A 25 -9.979 2.013 1.927 1.00 0.00 C ATOM 343 O ASN A 25 -8.764 2.063 2.120 1.00 0.00 O ATOM 344 CB ASN A 25 -10.940 1.305 -0.271 1.00 0.00 C ATOM 345 CG ASN A 25 -9.703 1.494 -1.129 1.00 0.00 C ATOM 346 OD1 ASN A 25 -8.626 0.993 -0.804 1.00 0.00 O ATOM 347 ND2 ASN A 25 -9.853 2.220 -2.230 1.00 0.00 N ATOM 0 H ASN A 25 -12.672 0.620 1.372 1.00 0.00 H new ATOM 0 HA ASN A 25 -9.876 0.041 1.105 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.593 0.566 -0.737 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.497 2.241 -0.230 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.057 2.382 -2.846 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.765 2.616 -2.460 1.00 0.00 H new ATOM 354 N SER A 26 -10.822 2.940 2.371 1.00 0.00 N ATOM 355 CA SER A 26 -10.356 4.099 3.124 1.00 0.00 C ATOM 356 C SER A 26 -9.349 3.683 4.192 1.00 0.00 C ATOM 357 O SER A 26 -8.505 4.478 4.606 1.00 0.00 O ATOM 358 CB SER A 26 -11.538 4.820 3.774 1.00 0.00 C ATOM 359 OG SER A 26 -12.140 5.729 2.869 1.00 0.00 O ATOM 0 H SER A 26 -11.831 2.911 2.222 1.00 0.00 H new ATOM 0 HA SER A 26 -9.863 4.779 2.429 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.276 4.090 4.106 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.199 5.356 4.661 1.00 0.00 H new ATOM 0 HG SER A 26 -12.894 6.176 3.307 1.00 0.00 H new ATOM 365 N GLN A 27 -9.446 2.433 4.634 1.00 0.00 N ATOM 366 CA GLN A 27 -8.545 1.912 5.655 1.00 0.00 C ATOM 367 C GLN A 27 -7.344 1.220 5.019 1.00 0.00 C ATOM 368 O GLN A 27 -6.252 1.200 5.588 1.00 0.00 O ATOM 369 CB GLN A 27 -9.286 0.936 6.569 1.00 0.00 C ATOM 370 CG GLN A 27 -10.158 1.620 7.610 1.00 0.00 C ATOM 371 CD GLN A 27 -10.444 0.732 8.806 1.00 0.00 C ATOM 372 OE1 GLN A 27 -9.696 0.727 9.783 1.00 0.00 O ATOM 373 NE2 GLN A 27 -11.533 -0.024 8.734 1.00 0.00 N ATOM 0 H GLN A 27 -10.139 1.763 4.301 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.185 2.752 6.249 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.909 0.281 5.959 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.558 0.302 7.076 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.666 2.532 7.949 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.100 1.918 7.150 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.125 0.012 7.904 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.778 -0.641 9.509 1.00 0.00 H new ATOM 382 N LEU A 28 -7.553 0.653 3.836 1.00 0.00 N ATOM 383 CA LEU A 28 -6.487 -0.042 3.121 1.00 0.00 C ATOM 384 C LEU A 28 -5.472 0.949 2.561 1.00 0.00 C ATOM 385 O LEU A 28 -4.263 0.741 2.667 1.00 0.00 O ATOM 386 CB LEU A 28 -7.072 -0.886 1.988 1.00 0.00 C ATOM 387 CG LEU A 28 -6.133 -1.182 0.818 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.134 -2.264 1.196 1.00 0.00 C ATOM 389 CD2 LEU A 28 -6.928 -1.594 -0.413 1.00 0.00 C ATOM 0 H LEU A 28 -8.450 0.661 3.351 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.976 -0.697 3.827 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.410 -1.834 2.406 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.954 -0.376 1.600 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.580 -0.273 0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.474 -2.461 0.351 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.542 -1.931 2.049 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.668 -3.177 1.460 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.244 -1.801 -1.236 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.507 -2.490 -0.189 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.603 -0.787 -0.697 1.00 0.00 H new ATOM 401 N SER A 29 -5.971 2.028 1.966 1.00 0.00 N ATOM 402 CA SER A 29 -5.108 3.050 1.387 1.00 0.00 C ATOM 403 C SER A 29 -4.054 3.504 2.393 1.00 0.00 C ATOM 404 O SER A 29 -2.881 3.654 2.052 1.00 0.00 O ATOM 405 CB SER A 29 -5.939 4.249 0.927 1.00 0.00 C ATOM 406 OG SER A 29 -5.329 4.901 -0.173 1.00 0.00 O ATOM 0 H SER A 29 -6.969 2.217 1.872 1.00 0.00 H new ATOM 0 HA SER A 29 -4.601 2.616 0.525 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.939 3.917 0.648 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.056 4.952 1.752 1.00 0.00 H new ATOM 0 HG SER A 29 -5.881 5.663 -0.449 1.00 0.00 H new ATOM 412 N GLN A 30 -4.481 3.720 3.632 1.00 0.00 N ATOM 413 CA GLN A 30 -3.575 4.157 4.687 1.00 0.00 C ATOM 414 C GLN A 30 -2.517 3.095 4.970 1.00 0.00 C ATOM 415 O GLN A 30 -1.487 3.378 5.584 1.00 0.00 O ATOM 416 CB GLN A 30 -4.357 4.467 5.965 1.00 0.00 C ATOM 417 CG GLN A 30 -5.007 5.841 5.962 1.00 0.00 C ATOM 418 CD GLN A 30 -5.604 6.208 7.306 1.00 0.00 C ATOM 419 OE1 GLN A 30 -5.026 5.917 8.354 1.00 0.00 O ATOM 420 NE2 GLN A 30 -6.766 6.850 7.283 1.00 0.00 N ATOM 0 H GLN A 30 -5.449 3.600 3.930 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.073 5.063 4.348 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.129 3.709 6.102 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.684 4.394 6.819 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.265 6.589 5.682 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.788 5.867 5.202 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.209 7.071 6.391 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.215 7.123 8.157 1.00 0.00 H new ATOM 429 N HIS A 31 -2.777 1.872 4.519 1.00 0.00 N ATOM 430 CA HIS A 31 -1.846 0.768 4.723 1.00 0.00 C ATOM 431 C HIS A 31 -0.917 0.611 3.523 1.00 0.00 C ATOM 432 O HIS A 31 0.301 0.534 3.676 1.00 0.00 O ATOM 433 CB HIS A 31 -2.611 -0.534 4.964 1.00 0.00 C ATOM 434 CG HIS A 31 -1.808 -1.763 4.672 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.827 -2.240 5.516 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.846 -2.617 3.622 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.295 -3.332 4.997 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.896 -3.583 3.848 1.00 0.00 N ATOM 0 H HIS A 31 -3.624 1.621 4.010 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.241 0.993 5.601 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.942 -0.564 6.002 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.507 -0.539 4.343 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.555 -1.816 6.403 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.501 -2.551 2.766 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.497 -3.920 5.437 1.00 0.00 H new ATOM 446 N GLN A 32 -1.502 0.564 2.331 1.00 0.00 N ATOM 447 CA GLN A 32 -0.726 0.414 1.105 1.00 0.00 C ATOM 448 C GLN A 32 0.383 1.459 1.032 1.00 0.00 C ATOM 449 O GLN A 32 1.467 1.194 0.512 1.00 0.00 O ATOM 450 CB GLN A 32 -1.637 0.534 -0.118 1.00 0.00 C ATOM 451 CG GLN A 32 -2.771 -0.479 -0.134 1.00 0.00 C ATOM 452 CD GLN A 32 -3.803 -0.182 -1.203 1.00 0.00 C ATOM 453 OE1 GLN A 32 -4.364 0.913 -1.254 1.00 0.00 O ATOM 454 NE2 GLN A 32 -4.060 -1.159 -2.066 1.00 0.00 N ATOM 0 H GLN A 32 -2.510 0.628 2.188 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.269 -0.575 1.113 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.058 1.539 -0.150 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.038 0.411 -1.020 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.361 -1.476 -0.297 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.257 -0.490 0.842 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.572 -2.051 -1.987 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.746 -1.017 -2.808 1.00 0.00 H new ATOM 463 N LYS A 33 0.104 2.648 1.556 1.00 0.00 N ATOM 464 CA LYS A 33 1.078 3.733 1.552 1.00 0.00 C ATOM 465 C LYS A 33 2.443 3.241 2.021 1.00 0.00 C ATOM 466 O LYS A 33 3.476 3.800 1.649 1.00 0.00 O ATOM 467 CB LYS A 33 0.600 4.877 2.450 1.00 0.00 C ATOM 468 CG LYS A 33 0.616 4.536 3.930 1.00 0.00 C ATOM 469 CD LYS A 33 -0.027 5.633 4.762 1.00 0.00 C ATOM 470 CE LYS A 33 0.922 6.803 4.971 1.00 0.00 C ATOM 471 NZ LYS A 33 1.887 6.544 6.076 1.00 0.00 N ATOM 0 H LYS A 33 -0.789 2.884 1.989 1.00 0.00 H new ATOM 0 HA LYS A 33 1.175 4.097 0.529 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.231 5.749 2.280 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.413 5.156 2.161 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.087 3.597 4.094 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.644 4.384 4.258 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.933 5.982 4.267 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.327 5.229 5.729 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.470 6.996 4.048 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.347 7.702 5.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.516 7.365 6.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.366 6.385 6.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.454 5.701 5.852 1.00 0.00 H new ATOM 485 N ILE A 34 2.441 2.193 2.837 1.00 0.00 N ATOM 486 CA ILE A 34 3.681 1.625 3.353 1.00 0.00 C ATOM 487 C ILE A 34 4.529 1.043 2.228 1.00 0.00 C ATOM 488 O ILE A 34 5.756 1.146 2.244 1.00 0.00 O ATOM 489 CB ILE A 34 3.405 0.525 4.395 1.00 0.00 C ATOM 490 CG1 ILE A 34 3.018 -0.782 3.699 1.00 0.00 C ATOM 491 CG2 ILE A 34 2.308 0.966 5.353 1.00 0.00 C ATOM 492 CD1 ILE A 34 2.833 -1.942 4.651 1.00 0.00 C ATOM 0 H ILE A 34 1.595 1.720 3.155 1.00 0.00 H new ATOM 0 HA ILE A 34 4.226 2.439 3.831 1.00 0.00 H new ATOM 0 HB ILE A 34 4.315 0.353 4.970 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.093 -0.628 3.143 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.788 -1.039 2.972 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.124 0.178 6.083 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.619 1.874 5.869 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.393 1.162 4.793 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.560 -2.835 4.088 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.763 -2.123 5.189 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.042 -1.706 5.363 1.00 0.00 H new ATOM 504 N HIS A 35 3.868 0.432 1.251 1.00 0.00 N ATOM 505 CA HIS A 35 4.561 -0.165 0.115 1.00 0.00 C ATOM 506 C HIS A 35 4.920 0.896 -0.921 1.00 0.00 C ATOM 507 O HIS A 35 5.904 0.760 -1.649 1.00 0.00 O ATOM 508 CB HIS A 35 3.694 -1.249 -0.527 1.00 0.00 C ATOM 509 CG HIS A 35 3.199 -2.274 0.446 1.00 0.00 C ATOM 510 ND1 HIS A 35 4.026 -3.195 1.054 1.00 0.00 N ATOM 511 CD2 HIS A 35 1.954 -2.520 0.916 1.00 0.00 C ATOM 512 CE1 HIS A 35 3.310 -3.964 1.855 1.00 0.00 C ATOM 513 NE2 HIS A 35 2.050 -3.575 1.790 1.00 0.00 N ATOM 0 H HIS A 35 2.853 0.337 1.223 1.00 0.00 H new ATOM 0 HA HIS A 35 5.483 -0.617 0.481 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.839 -0.779 -1.013 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.269 -1.748 -1.307 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.033 -3.271 0.908 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.053 -1.986 0.653 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.691 -4.773 2.460 1.00 0.00 H new ATOM 521 N THR A 36 4.116 1.952 -0.983 1.00 0.00 N ATOM 522 CA THR A 36 4.348 3.035 -1.930 1.00 0.00 C ATOM 523 C THR A 36 5.486 3.937 -1.467 1.00 0.00 C ATOM 524 O THR A 36 5.329 4.721 -0.533 1.00 0.00 O ATOM 525 CB THR A 36 3.081 3.889 -2.129 1.00 0.00 C ATOM 526 OG1 THR A 36 2.931 4.805 -1.038 1.00 0.00 O ATOM 527 CG2 THR A 36 1.845 3.007 -2.230 1.00 0.00 C ATOM 0 H THR A 36 3.298 2.080 -0.388 1.00 0.00 H new ATOM 0 HA THR A 36 4.618 2.571 -2.879 1.00 0.00 H new ATOM 0 HB THR A 36 3.188 4.447 -3.059 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.532 4.546 -0.309 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.963 3.632 -2.370 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.949 2.330 -3.078 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.737 2.426 -1.314 1.00 0.00 H new ATOM 535 N GLY A 37 6.634 3.819 -2.129 1.00 0.00 N ATOM 536 CA GLY A 37 7.783 4.630 -1.770 1.00 0.00 C ATOM 537 C GLY A 37 8.541 5.130 -2.984 1.00 0.00 C ATOM 538 O GLY A 37 8.282 6.227 -3.477 1.00 0.00 O ATOM 0 H GLY A 37 6.788 3.177 -2.906 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.451 5.482 -1.176 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.455 4.045 -1.141 1.00 0.00 H new ATOM 542 N GLU A 38 9.482 4.323 -3.465 1.00 0.00 N ATOM 543 CA GLU A 38 10.282 4.692 -4.628 1.00 0.00 C ATOM 544 C GLU A 38 9.423 4.734 -5.888 1.00 0.00 C ATOM 545 O GLU A 38 8.956 3.702 -6.371 1.00 0.00 O ATOM 546 CB GLU A 38 11.434 3.703 -4.816 1.00 0.00 C ATOM 547 CG GLU A 38 12.254 3.955 -6.070 1.00 0.00 C ATOM 548 CD GLU A 38 12.856 2.685 -6.639 1.00 0.00 C ATOM 549 OE1 GLU A 38 13.981 2.326 -6.232 1.00 0.00 O ATOM 550 OE2 GLU A 38 12.201 2.049 -7.491 1.00 0.00 O ATOM 0 H GLU A 38 9.709 3.411 -3.068 1.00 0.00 H new ATOM 0 HA GLU A 38 10.691 5.687 -4.455 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.090 3.753 -3.947 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.031 2.691 -4.853 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.622 4.423 -6.825 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.053 4.660 -5.841 1.00 0.00 H new ATOM 557 N LYS A 39 9.217 5.936 -6.416 1.00 0.00 N ATOM 558 CA LYS A 39 8.415 6.116 -7.620 1.00 0.00 C ATOM 559 C LYS A 39 9.104 7.065 -8.596 1.00 0.00 C ATOM 560 O LYS A 39 9.759 8.031 -8.202 1.00 0.00 O ATOM 561 CB LYS A 39 7.030 6.656 -7.259 1.00 0.00 C ATOM 562 CG LYS A 39 6.220 5.717 -6.382 1.00 0.00 C ATOM 563 CD LYS A 39 5.668 4.547 -7.180 1.00 0.00 C ATOM 564 CE LYS A 39 4.750 3.679 -6.332 1.00 0.00 C ATOM 565 NZ LYS A 39 3.985 2.707 -7.162 1.00 0.00 N ATOM 0 H LYS A 39 9.595 6.801 -6.028 1.00 0.00 H new ATOM 0 HA LYS A 39 8.305 5.144 -8.102 1.00 0.00 H new ATOM 0 HB2 LYS A 39 7.144 7.611 -6.746 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.475 6.852 -8.177 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.846 5.343 -5.572 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.398 6.265 -5.922 1.00 0.00 H new ATOM 0 HD2 LYS A 39 5.120 4.921 -8.045 1.00 0.00 H new ATOM 0 HD3 LYS A 39 6.492 3.944 -7.561 1.00 0.00 H new ATOM 0 HE2 LYS A 39 5.341 3.139 -5.592 1.00 0.00 H new ATOM 0 HE3 LYS A 39 4.055 4.314 -5.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 3.371 2.134 -6.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 3.401 3.223 -7.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 4.648 2.084 -7.667 1.00 0.00 H new ATOM 579 N PRO A 40 8.953 6.787 -9.899 1.00 0.00 N ATOM 580 CA PRO A 40 9.552 7.606 -10.958 1.00 0.00 C ATOM 581 C PRO A 40 8.893 8.976 -11.073 1.00 0.00 C ATOM 582 O PRO A 40 9.290 9.799 -11.898 1.00 0.00 O ATOM 583 CB PRO A 40 9.303 6.785 -12.225 1.00 0.00 C ATOM 584 CG PRO A 40 8.105 5.956 -11.911 1.00 0.00 C ATOM 585 CD PRO A 40 8.186 5.653 -10.440 1.00 0.00 C ATOM 0 HA PRO A 40 10.605 7.812 -10.768 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.124 7.430 -13.085 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.163 6.161 -12.468 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.186 6.492 -12.149 1.00 0.00 H new ATOM 0 HG3 PRO A 40 8.100 5.038 -12.499 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.196 5.586 -9.989 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.687 4.703 -10.252 1.00 0.00 H new ATOM 593 N SER A 41 7.884 9.215 -10.241 1.00 0.00 N ATOM 594 CA SER A 41 7.168 10.485 -10.252 1.00 0.00 C ATOM 595 C SER A 41 7.772 11.459 -9.245 1.00 0.00 C ATOM 596 O SER A 41 8.591 11.076 -8.409 1.00 0.00 O ATOM 597 CB SER A 41 5.687 10.263 -9.939 1.00 0.00 C ATOM 598 OG SER A 41 4.897 11.335 -10.422 1.00 0.00 O ATOM 0 H SER A 41 7.544 8.545 -9.551 1.00 0.00 H new ATOM 0 HA SER A 41 7.261 10.917 -11.249 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.353 9.329 -10.390 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.551 10.163 -8.862 1.00 0.00 H new ATOM 0 HG SER A 41 3.955 11.168 -10.211 1.00 0.00 H new ATOM 604 N GLY A 42 7.362 12.720 -9.330 1.00 0.00 N ATOM 605 CA GLY A 42 7.872 13.730 -8.421 1.00 0.00 C ATOM 606 C GLY A 42 6.848 14.805 -8.116 1.00 0.00 C ATOM 607 O GLY A 42 6.182 14.782 -7.081 1.00 0.00 O ATOM 0 H GLY A 42 6.685 13.061 -10.013 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.183 13.254 -7.491 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.759 14.190 -8.855 1.00 0.00 H new ATOM 611 N PRO A 43 6.714 15.777 -9.031 1.00 0.00 N ATOM 612 CA PRO A 43 5.767 16.885 -8.875 1.00 0.00 C ATOM 613 C PRO A 43 4.317 16.431 -9.002 1.00 0.00 C ATOM 614 O PRO A 43 3.989 15.600 -9.850 1.00 0.00 O ATOM 615 CB PRO A 43 6.134 17.829 -10.023 1.00 0.00 C ATOM 616 CG PRO A 43 6.762 16.951 -11.050 1.00 0.00 C ATOM 617 CD PRO A 43 7.476 15.868 -10.287 1.00 0.00 C ATOM 0 HA PRO A 43 5.835 17.344 -7.889 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.252 18.333 -10.419 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.823 18.606 -9.692 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.009 16.528 -11.715 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.458 17.514 -11.672 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.470 14.923 -10.830 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.520 16.125 -10.106 1.00 0.00 H new ATOM 625 N SER A 44 3.453 16.980 -8.155 1.00 0.00 N ATOM 626 CA SER A 44 2.038 16.628 -8.170 1.00 0.00 C ATOM 627 C SER A 44 1.204 17.699 -7.473 1.00 0.00 C ATOM 628 O SER A 44 1.727 18.506 -6.705 1.00 0.00 O ATOM 629 CB SER A 44 1.820 15.274 -7.492 1.00 0.00 C ATOM 630 OG SER A 44 2.081 15.353 -6.101 1.00 0.00 O ATOM 0 H SER A 44 3.708 17.671 -7.449 1.00 0.00 H new ATOM 0 HA SER A 44 1.717 16.562 -9.209 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.794 14.943 -7.655 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.472 14.527 -7.946 1.00 0.00 H new ATOM 0 HG SER A 44 1.933 14.476 -5.690 1.00 0.00 H new ATOM 636 N SER A 45 -0.096 17.699 -7.747 1.00 0.00 N ATOM 637 CA SER A 45 -1.003 18.673 -7.150 1.00 0.00 C ATOM 638 C SER A 45 -0.628 18.944 -5.697 1.00 0.00 C ATOM 639 O SER A 45 -0.537 20.096 -5.272 1.00 0.00 O ATOM 640 CB SER A 45 -2.447 18.173 -7.231 1.00 0.00 C ATOM 641 OG SER A 45 -2.589 16.917 -6.590 1.00 0.00 O ATOM 0 H SER A 45 -0.545 17.036 -8.378 1.00 0.00 H new ATOM 0 HA SER A 45 -0.916 19.604 -7.710 1.00 0.00 H new ATOM 0 HB2 SER A 45 -3.113 18.900 -6.766 1.00 0.00 H new ATOM 0 HB3 SER A 45 -2.748 18.088 -8.275 1.00 0.00 H new ATOM 0 HG SER A 45 -3.521 16.620 -6.654 1.00 0.00 H new ATOM 647 N GLY A 46 -0.412 17.874 -4.937 1.00 0.00 N ATOM 648 CA GLY A 46 -0.050 18.018 -3.540 1.00 0.00 C ATOM 649 C GLY A 46 1.184 18.876 -3.346 1.00 0.00 C ATOM 650 O GLY A 46 2.051 18.884 -4.218 1.00 0.00 O ATOM 0 H GLY A 46 -0.481 16.911 -5.265 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -0.885 18.459 -2.995 1.00 0.00 H new ATOM 0 HA3 GLY A 46 0.126 17.032 -3.110 1.00 0.00 H new TER 654 GLY A 46 HETATM 655 ZN ZN A 201 0.087 -4.172 2.096 1.00 0.00 ZN