USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 307 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 Set 1.1: A 41 SER OG : rot -140:sc= 1.09 USER MOD Set 1.2: A 44 SER OG : rot -142:sc= 1.22 USER MOD Single : A 1 GLY N :NH3+ -124:sc= 0.0487 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0365 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 53:sc= 0.649 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -129:sc= -0.871 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -139:sc=-0.00199 (180deg=-0.113) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.2) USER MOD Single : A 29 HIS : no HD1:sc= -0.154 X(o=-0.15,f=-0.008) USER MOD Single : A 32 GLN : amide:sc= -0.662 K(o=-0.66,f=-1.9!) USER MOD Single : A 36 THR OG1 : rot -55:sc= 0.639 USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 SER OG : rot 41:sc= 0.52 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -31.652 12.808 15.279 1.00 0.00 N ATOM 2 CA GLY A 1 -30.739 13.159 14.207 1.00 0.00 C ATOM 3 C GLY A 1 -30.072 11.944 13.592 1.00 0.00 C ATOM 4 O GLY A 1 -30.547 10.820 13.752 1.00 0.00 O ATOM 0 H1 GLY A 1 -32.596 13.193 15.071 1.00 0.00 H new ATOM 0 H2 GLY A 1 -31.711 11.773 15.360 1.00 0.00 H new ATOM 0 H3 GLY A 1 -31.305 13.206 16.175 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -31.283 13.701 13.434 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -29.974 13.834 14.592 1.00 0.00 H new ATOM 8 N SER A 2 -28.969 12.170 12.886 1.00 0.00 N ATOM 9 CA SER A 2 -28.239 11.086 12.240 1.00 0.00 C ATOM 10 C SER A 2 -26.762 11.438 12.092 1.00 0.00 C ATOM 11 O SER A 2 -26.339 12.543 12.433 1.00 0.00 O ATOM 12 CB SER A 2 -28.843 10.782 10.868 1.00 0.00 C ATOM 13 OG SER A 2 -28.854 11.938 10.048 1.00 0.00 O ATOM 0 H SER A 2 -28.561 13.095 12.747 1.00 0.00 H new ATOM 0 HA SER A 2 -28.322 10.200 12.869 1.00 0.00 H new ATOM 0 HB2 SER A 2 -28.270 9.993 10.382 1.00 0.00 H new ATOM 0 HB3 SER A 2 -29.860 10.409 10.989 1.00 0.00 H new ATOM 0 HG SER A 2 -29.243 11.717 9.176 1.00 0.00 H new ATOM 19 N SER A 3 -25.983 10.491 11.580 1.00 0.00 N ATOM 20 CA SER A 3 -24.552 10.698 11.389 1.00 0.00 C ATOM 21 C SER A 3 -24.209 10.789 9.906 1.00 0.00 C ATOM 22 O SER A 3 -25.034 10.481 9.046 1.00 0.00 O ATOM 23 CB SER A 3 -23.759 9.563 12.040 1.00 0.00 C ATOM 24 OG SER A 3 -22.379 9.876 12.103 1.00 0.00 O ATOM 0 H SER A 3 -26.319 9.573 11.290 1.00 0.00 H new ATOM 0 HA SER A 3 -24.280 11.640 11.865 1.00 0.00 H new ATOM 0 HB2 SER A 3 -24.140 9.379 13.045 1.00 0.00 H new ATOM 0 HB3 SER A 3 -23.901 8.644 11.472 1.00 0.00 H new ATOM 0 HG SER A 3 -21.895 9.136 12.525 1.00 0.00 H new ATOM 30 N GLY A 4 -22.984 11.214 9.612 1.00 0.00 N ATOM 31 CA GLY A 4 -22.552 11.338 8.232 1.00 0.00 C ATOM 32 C GLY A 4 -21.100 10.947 8.042 1.00 0.00 C ATOM 33 O GLY A 4 -20.571 10.118 8.782 1.00 0.00 O ATOM 0 H GLY A 4 -22.283 11.475 10.305 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -23.180 10.710 7.600 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -22.694 12.367 7.901 1.00 0.00 H new ATOM 37 N SER A 5 -20.454 11.545 7.046 1.00 0.00 N ATOM 38 CA SER A 5 -19.055 11.251 6.756 1.00 0.00 C ATOM 39 C SER A 5 -18.443 12.336 5.875 1.00 0.00 C ATOM 40 O SER A 5 -19.071 12.809 4.928 1.00 0.00 O ATOM 41 CB SER A 5 -18.930 9.889 6.070 1.00 0.00 C ATOM 42 OG SER A 5 -19.724 9.834 4.898 1.00 0.00 O ATOM 0 H SER A 5 -20.877 12.236 6.426 1.00 0.00 H new ATOM 0 HA SER A 5 -18.511 11.225 7.700 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.887 9.701 5.816 1.00 0.00 H new ATOM 0 HB3 SER A 5 -19.237 9.102 6.759 1.00 0.00 H new ATOM 0 HG SER A 5 -19.626 8.954 4.477 1.00 0.00 H new ATOM 48 N SER A 6 -17.213 12.724 6.195 1.00 0.00 N ATOM 49 CA SER A 6 -16.516 13.756 5.436 1.00 0.00 C ATOM 50 C SER A 6 -15.012 13.691 5.685 1.00 0.00 C ATOM 51 O SER A 6 -14.559 13.723 6.828 1.00 0.00 O ATOM 52 CB SER A 6 -17.047 15.141 5.810 1.00 0.00 C ATOM 53 OG SER A 6 -16.655 16.112 4.856 1.00 0.00 O ATOM 0 H SER A 6 -16.679 12.340 6.974 1.00 0.00 H new ATOM 0 HA SER A 6 -16.699 13.579 4.376 1.00 0.00 H new ATOM 0 HB2 SER A 6 -18.135 15.111 5.877 1.00 0.00 H new ATOM 0 HB3 SER A 6 -16.674 15.423 6.795 1.00 0.00 H new ATOM 0 HG SER A 6 -17.008 16.988 5.117 1.00 0.00 H new ATOM 59 N GLY A 7 -14.243 13.599 4.604 1.00 0.00 N ATOM 60 CA GLY A 7 -12.798 13.531 4.726 1.00 0.00 C ATOM 61 C GLY A 7 -12.090 13.886 3.434 1.00 0.00 C ATOM 62 O GLY A 7 -11.194 13.167 2.989 1.00 0.00 O ATOM 0 H GLY A 7 -14.594 13.570 3.647 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.471 14.209 5.514 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.509 12.525 5.031 1.00 0.00 H new ATOM 66 N THR A 8 -12.492 14.998 2.826 1.00 0.00 N ATOM 67 CA THR A 8 -11.893 15.446 1.576 1.00 0.00 C ATOM 68 C THR A 8 -10.392 15.662 1.732 1.00 0.00 C ATOM 69 O THR A 8 -9.945 16.754 2.083 1.00 0.00 O ATOM 70 CB THR A 8 -12.539 16.753 1.079 1.00 0.00 C ATOM 71 OG1 THR A 8 -12.464 17.755 2.100 1.00 0.00 O ATOM 72 CG2 THR A 8 -13.992 16.525 0.692 1.00 0.00 C ATOM 0 H THR A 8 -13.231 15.605 3.180 1.00 0.00 H new ATOM 0 HA THR A 8 -12.070 14.660 0.842 1.00 0.00 H new ATOM 0 HB THR A 8 -11.993 17.090 0.198 1.00 0.00 H new ATOM 0 HG1 THR A 8 -11.537 17.842 2.406 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.427 17.462 0.344 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.044 15.783 -0.105 1.00 0.00 H new ATOM 0 HG23 THR A 8 -14.547 16.167 1.559 1.00 0.00 H new ATOM 80 N GLY A 9 -9.617 14.614 1.469 1.00 0.00 N ATOM 81 CA GLY A 9 -8.174 14.711 1.586 1.00 0.00 C ATOM 82 C GLY A 9 -7.459 14.266 0.325 1.00 0.00 C ATOM 83 O GLY A 9 -7.765 13.211 -0.230 1.00 0.00 O ATOM 0 H GLY A 9 -9.963 13.700 1.177 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.899 15.741 1.811 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.839 14.101 2.425 1.00 0.00 H new ATOM 87 N GLU A 10 -6.506 15.073 -0.129 1.00 0.00 N ATOM 88 CA GLU A 10 -5.748 14.757 -1.334 1.00 0.00 C ATOM 89 C GLU A 10 -4.334 14.303 -0.984 1.00 0.00 C ATOM 90 O GLU A 10 -3.374 15.063 -1.117 1.00 0.00 O ATOM 91 CB GLU A 10 -5.690 15.974 -2.261 1.00 0.00 C ATOM 92 CG GLU A 10 -5.344 17.268 -1.545 1.00 0.00 C ATOM 93 CD GLU A 10 -5.295 18.459 -2.483 1.00 0.00 C ATOM 94 OE1 GLU A 10 -6.370 18.895 -2.945 1.00 0.00 O ATOM 95 OE2 GLU A 10 -4.181 18.954 -2.755 1.00 0.00 O ATOM 0 H GLU A 10 -6.240 15.950 0.319 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.256 13.941 -1.848 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.951 15.791 -3.041 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.654 16.089 -2.756 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.081 17.455 -0.764 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.378 17.159 -1.052 1.00 0.00 H new ATOM 102 N LYS A 11 -4.213 13.058 -0.536 1.00 0.00 N ATOM 103 CA LYS A 11 -2.917 12.500 -0.167 1.00 0.00 C ATOM 104 C LYS A 11 -2.246 11.843 -1.368 1.00 0.00 C ATOM 105 O LYS A 11 -2.900 11.268 -2.239 1.00 0.00 O ATOM 106 CB LYS A 11 -3.081 11.479 0.961 1.00 0.00 C ATOM 107 CG LYS A 11 -3.367 12.107 2.314 1.00 0.00 C ATOM 108 CD LYS A 11 -4.058 11.129 3.249 1.00 0.00 C ATOM 109 CE LYS A 11 -3.051 10.295 4.026 1.00 0.00 C ATOM 110 NZ LYS A 11 -3.698 9.530 5.128 1.00 0.00 N ATOM 0 H LYS A 11 -4.997 12.416 -0.420 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.283 13.316 0.179 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.893 10.797 0.707 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.173 10.880 1.033 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.433 12.444 2.764 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.993 12.989 2.181 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.693 11.677 3.945 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.709 10.472 2.673 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.552 9.603 3.348 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.281 10.947 4.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.979 8.974 5.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.153 10.191 5.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.415 8.889 4.732 1.00 0.00 H new ATOM 124 N PRO A 12 -0.908 11.926 -1.419 1.00 0.00 N ATOM 125 CA PRO A 12 -0.119 11.343 -2.508 1.00 0.00 C ATOM 126 C PRO A 12 -0.120 9.819 -2.473 1.00 0.00 C ATOM 127 O PRO A 12 -0.952 9.204 -1.805 1.00 0.00 O ATOM 128 CB PRO A 12 1.291 11.882 -2.253 1.00 0.00 C ATOM 129 CG PRO A 12 1.329 12.166 -0.791 1.00 0.00 C ATOM 130 CD PRO A 12 -0.063 12.595 -0.416 1.00 0.00 C ATOM 0 HA PRO A 12 -0.520 11.605 -3.487 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.051 11.153 -2.535 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.482 12.783 -2.836 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.629 11.281 -0.229 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.053 12.949 -0.564 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.320 12.285 0.597 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.174 13.679 -0.456 1.00 0.00 H new ATOM 138 N TYR A 13 0.816 9.214 -3.197 1.00 0.00 N ATOM 139 CA TYR A 13 0.921 7.761 -3.250 1.00 0.00 C ATOM 140 C TYR A 13 -0.461 7.117 -3.317 1.00 0.00 C ATOM 141 O TYR A 13 -0.747 6.161 -2.597 1.00 0.00 O ATOM 142 CB TYR A 13 1.680 7.239 -2.029 1.00 0.00 C ATOM 143 CG TYR A 13 3.077 7.802 -1.898 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.301 9.017 -1.262 1.00 0.00 C ATOM 145 CD2 TYR A 13 4.174 7.119 -2.410 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.575 9.536 -1.141 1.00 0.00 C ATOM 147 CE2 TYR A 13 5.452 7.630 -2.292 1.00 0.00 C ATOM 148 CZ TYR A 13 5.647 8.839 -1.657 1.00 0.00 C ATOM 149 OH TYR A 13 6.919 9.352 -1.538 1.00 0.00 O ATOM 0 H TYR A 13 1.513 9.708 -3.755 1.00 0.00 H new ATOM 0 HA TYR A 13 1.471 7.494 -4.153 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.114 7.481 -1.129 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.739 6.152 -2.086 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.464 9.565 -0.855 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.025 6.173 -2.909 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.731 10.483 -0.645 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.294 7.086 -2.695 1.00 0.00 H new ATOM 0 HH TYR A 13 7.560 8.737 -1.953 1.00 0.00 H new ATOM 159 N GLU A 14 -1.312 7.648 -4.189 1.00 0.00 N ATOM 160 CA GLU A 14 -2.664 7.126 -4.351 1.00 0.00 C ATOM 161 C GLU A 14 -2.635 5.700 -4.893 1.00 0.00 C ATOM 162 O GLU A 14 -2.110 5.446 -5.977 1.00 0.00 O ATOM 163 CB GLU A 14 -3.472 8.023 -5.290 1.00 0.00 C ATOM 164 CG GLU A 14 -4.976 7.876 -5.128 1.00 0.00 C ATOM 165 CD GLU A 14 -5.746 8.418 -6.317 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.968 7.654 -7.279 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.128 9.607 -6.284 1.00 0.00 O ATOM 0 H GLU A 14 -1.090 8.439 -4.794 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.141 7.115 -3.371 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.196 9.062 -5.113 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.202 7.793 -6.321 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.222 6.823 -4.990 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.293 8.398 -4.225 1.00 0.00 H new ATOM 174 N CYS A 15 -3.202 4.771 -4.129 1.00 0.00 N ATOM 175 CA CYS A 15 -3.241 3.370 -4.530 1.00 0.00 C ATOM 176 C CYS A 15 -3.955 3.207 -5.869 1.00 0.00 C ATOM 177 O CYS A 15 -5.148 3.484 -5.985 1.00 0.00 O ATOM 178 CB CYS A 15 -3.942 2.531 -3.460 1.00 0.00 C ATOM 179 SG CYS A 15 -3.465 0.773 -3.463 1.00 0.00 S ATOM 0 H CYS A 15 -3.641 4.964 -3.229 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.214 3.021 -4.641 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.722 2.954 -2.480 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.020 2.604 -3.605 1.00 0.00 H new ATOM 184 N SER A 16 -3.215 2.755 -6.876 1.00 0.00 N ATOM 185 CA SER A 16 -3.776 2.558 -8.208 1.00 0.00 C ATOM 186 C SER A 16 -4.450 1.194 -8.317 1.00 0.00 C ATOM 187 O SER A 16 -4.397 0.545 -9.361 1.00 0.00 O ATOM 188 CB SER A 16 -2.681 2.685 -9.269 1.00 0.00 C ATOM 189 OG SER A 16 -2.397 4.045 -9.549 1.00 0.00 O ATOM 0 H SER A 16 -2.226 2.518 -6.795 1.00 0.00 H new ATOM 0 HA SER A 16 -4.527 3.329 -8.377 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.776 2.185 -8.924 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.995 2.180 -10.183 1.00 0.00 H new ATOM 0 HG SER A 16 -1.693 4.099 -10.229 1.00 0.00 H new ATOM 195 N ASP A 17 -5.085 0.767 -7.231 1.00 0.00 N ATOM 196 CA ASP A 17 -5.771 -0.520 -7.203 1.00 0.00 C ATOM 197 C ASP A 17 -7.182 -0.371 -6.642 1.00 0.00 C ATOM 198 O ASP A 17 -8.118 -1.025 -7.105 1.00 0.00 O ATOM 199 CB ASP A 17 -4.980 -1.526 -6.365 1.00 0.00 C ATOM 200 CG ASP A 17 -3.997 -2.326 -7.198 1.00 0.00 C ATOM 201 OD1 ASP A 17 -3.125 -1.707 -7.842 1.00 0.00 O ATOM 202 OD2 ASP A 17 -4.101 -3.570 -7.206 1.00 0.00 O ATOM 0 H ASP A 17 -5.139 1.293 -6.359 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.842 -0.888 -8.226 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.440 -0.996 -5.580 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.673 -2.208 -5.871 1.00 0.00 H new ATOM 207 N CYS A 18 -7.328 0.494 -5.643 1.00 0.00 N ATOM 208 CA CYS A 18 -8.624 0.728 -5.018 1.00 0.00 C ATOM 209 C CYS A 18 -8.969 2.215 -5.024 1.00 0.00 C ATOM 210 O CYS A 18 -10.080 2.603 -5.383 1.00 0.00 O ATOM 211 CB CYS A 18 -8.624 0.199 -3.583 1.00 0.00 C ATOM 212 SG CYS A 18 -7.312 0.900 -2.531 1.00 0.00 S ATOM 0 H CYS A 18 -6.565 1.044 -5.249 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.380 0.195 -5.594 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.592 0.412 -3.129 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.515 -0.885 -3.607 1.00 0.00 H new ATOM 217 N GLY A 19 -8.008 3.042 -4.623 1.00 0.00 N ATOM 218 CA GLY A 19 -8.230 4.475 -4.589 1.00 0.00 C ATOM 219 C GLY A 19 -7.610 5.129 -3.370 1.00 0.00 C ATOM 220 O GLY A 19 -7.351 6.333 -3.366 1.00 0.00 O ATOM 0 H GLY A 19 -7.080 2.745 -4.321 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.814 4.925 -5.490 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.302 4.674 -4.599 1.00 0.00 H new ATOM 224 N LYS A 20 -7.372 4.335 -2.332 1.00 0.00 N ATOM 225 CA LYS A 20 -6.778 4.843 -1.100 1.00 0.00 C ATOM 226 C LYS A 20 -5.555 5.703 -1.400 1.00 0.00 C ATOM 227 O LYS A 20 -5.080 5.750 -2.535 1.00 0.00 O ATOM 228 CB LYS A 20 -6.386 3.683 -0.183 1.00 0.00 C ATOM 229 CG LYS A 20 -6.386 4.047 1.292 1.00 0.00 C ATOM 230 CD LYS A 20 -6.611 2.826 2.168 1.00 0.00 C ATOM 231 CE LYS A 20 -7.292 3.197 3.477 1.00 0.00 C ATOM 232 NZ LYS A 20 -6.403 4.007 4.354 1.00 0.00 N ATOM 0 H LYS A 20 -7.581 3.337 -2.319 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.521 5.462 -0.596 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.076 2.854 -0.344 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.393 3.330 -0.462 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.436 4.513 1.553 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.166 4.784 1.486 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.222 2.100 1.632 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.655 2.346 2.377 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.203 3.757 3.266 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.590 2.289 4.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.903 4.239 5.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.545 3.463 4.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.139 4.885 3.864 1.00 0.00 H new ATOM 246 N SER A 21 -5.049 6.382 -0.375 1.00 0.00 N ATOM 247 CA SER A 21 -3.882 7.243 -0.530 1.00 0.00 C ATOM 248 C SER A 21 -2.986 7.170 0.703 1.00 0.00 C ATOM 249 O SER A 21 -3.425 6.769 1.781 1.00 0.00 O ATOM 250 CB SER A 21 -4.317 8.689 -0.773 1.00 0.00 C ATOM 251 OG SER A 21 -4.814 8.857 -2.090 1.00 0.00 O ATOM 0 H SER A 21 -5.429 6.353 0.571 1.00 0.00 H new ATOM 0 HA SER A 21 -3.314 6.892 -1.392 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.086 8.967 -0.052 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.472 9.358 -0.611 1.00 0.00 H new ATOM 0 HG SER A 21 -4.369 9.621 -2.513 1.00 0.00 H new ATOM 257 N PHE A 22 -1.727 7.561 0.536 1.00 0.00 N ATOM 258 CA PHE A 22 -0.767 7.539 1.633 1.00 0.00 C ATOM 259 C PHE A 22 0.280 8.635 1.461 1.00 0.00 C ATOM 260 O PHE A 22 0.594 9.039 0.341 1.00 0.00 O ATOM 261 CB PHE A 22 -0.084 6.173 1.715 1.00 0.00 C ATOM 262 CG PHE A 22 -1.048 5.022 1.757 1.00 0.00 C ATOM 263 CD1 PHE A 22 -1.488 4.426 0.586 1.00 0.00 C ATOM 264 CD2 PHE A 22 -1.513 4.535 2.968 1.00 0.00 C ATOM 265 CE1 PHE A 22 -2.376 3.368 0.623 1.00 0.00 C ATOM 266 CE2 PHE A 22 -2.401 3.476 3.011 1.00 0.00 C ATOM 267 CZ PHE A 22 -2.832 2.891 1.837 1.00 0.00 C ATOM 0 H PHE A 22 -1.348 7.897 -0.349 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.309 7.721 2.561 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.575 6.053 0.855 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.544 6.143 2.605 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.133 4.792 -0.366 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.178 4.988 3.889 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.714 2.914 -0.297 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.757 3.107 3.962 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.524 2.062 1.867 1.00 0.00 H new ATOM 277 N ILE A 23 0.817 9.113 2.579 1.00 0.00 N ATOM 278 CA ILE A 23 1.829 10.161 2.552 1.00 0.00 C ATOM 279 C ILE A 23 3.230 9.570 2.435 1.00 0.00 C ATOM 280 O ILE A 23 4.074 10.085 1.701 1.00 0.00 O ATOM 281 CB ILE A 23 1.760 11.043 3.813 1.00 0.00 C ATOM 282 CG1 ILE A 23 0.376 11.682 3.940 1.00 0.00 C ATOM 283 CG2 ILE A 23 2.842 12.112 3.772 1.00 0.00 C ATOM 284 CD1 ILE A 23 -0.015 11.997 5.367 1.00 0.00 C ATOM 0 H ILE A 23 0.568 8.791 3.514 1.00 0.00 H new ATOM 0 HA ILE A 23 1.622 10.776 1.676 1.00 0.00 H new ATOM 0 HB ILE A 23 1.931 10.415 4.687 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.354 12.601 3.354 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.366 11.011 3.508 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.780 12.727 4.670 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.822 11.636 3.725 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.700 12.739 2.892 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -1.007 12.448 5.381 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.026 11.078 5.953 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.706 12.693 5.797 1.00 0.00 H new ATOM 296 N LYS A 24 3.471 8.484 3.162 1.00 0.00 N ATOM 297 CA LYS A 24 4.768 7.819 3.138 1.00 0.00 C ATOM 298 C LYS A 24 4.709 6.541 2.309 1.00 0.00 C ATOM 299 O LYS A 24 3.657 5.913 2.191 1.00 0.00 O ATOM 300 CB LYS A 24 5.225 7.495 4.562 1.00 0.00 C ATOM 301 CG LYS A 24 5.645 8.718 5.359 1.00 0.00 C ATOM 302 CD LYS A 24 4.443 9.531 5.810 1.00 0.00 C ATOM 303 CE LYS A 24 4.861 10.722 6.657 1.00 0.00 C ATOM 304 NZ LYS A 24 5.044 10.349 8.087 1.00 0.00 N ATOM 0 H LYS A 24 2.784 8.046 3.776 1.00 0.00 H new ATOM 0 HA LYS A 24 5.487 8.497 2.678 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.415 6.989 5.088 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.061 6.797 4.516 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.221 8.405 6.230 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.300 9.342 4.751 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.891 9.880 4.938 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.767 8.896 6.382 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.791 11.136 6.268 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.107 11.505 6.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.329 11.188 8.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.150 9.978 8.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.782 9.620 8.164 1.00 0.00 H new ATOM 318 N LYS A 25 5.846 6.159 1.736 1.00 0.00 N ATOM 319 CA LYS A 25 5.925 4.953 0.920 1.00 0.00 C ATOM 320 C LYS A 25 5.646 3.710 1.758 1.00 0.00 C ATOM 321 O LYS A 25 4.799 2.889 1.405 1.00 0.00 O ATOM 322 CB LYS A 25 7.305 4.843 0.269 1.00 0.00 C ATOM 323 CG LYS A 25 7.392 5.513 -1.091 1.00 0.00 C ATOM 324 CD LYS A 25 8.454 4.866 -1.965 1.00 0.00 C ATOM 325 CE LYS A 25 8.424 5.421 -3.381 1.00 0.00 C ATOM 326 NZ LYS A 25 7.219 4.966 -4.129 1.00 0.00 N ATOM 0 H LYS A 25 6.726 6.668 1.822 1.00 0.00 H new ATOM 0 HA LYS A 25 5.166 5.022 0.140 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.047 5.289 0.932 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.564 3.790 0.163 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.424 5.454 -1.589 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.620 6.571 -0.962 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.438 5.034 -1.528 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.297 3.788 -1.992 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.439 6.510 -3.345 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.322 5.107 -3.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.486 4.726 -5.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.818 4.127 -3.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.510 5.727 -4.141 1.00 0.00 H new ATOM 340 N SER A 26 6.362 3.577 2.870 1.00 0.00 N ATOM 341 CA SER A 26 6.192 2.432 3.757 1.00 0.00 C ATOM 342 C SER A 26 4.716 2.193 4.058 1.00 0.00 C ATOM 343 O SER A 26 4.276 1.050 4.185 1.00 0.00 O ATOM 344 CB SER A 26 6.961 2.652 5.061 1.00 0.00 C ATOM 345 OG SER A 26 6.522 3.827 5.721 1.00 0.00 O ATOM 0 H SER A 26 7.066 4.248 3.178 1.00 0.00 H new ATOM 0 HA SER A 26 6.590 1.551 3.253 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.826 1.791 5.716 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.028 2.727 4.849 1.00 0.00 H new ATOM 0 HG SER A 26 7.028 3.944 6.552 1.00 0.00 H new ATOM 351 N GLN A 27 3.958 3.278 4.171 1.00 0.00 N ATOM 352 CA GLN A 27 2.531 3.187 4.458 1.00 0.00 C ATOM 353 C GLN A 27 1.788 2.506 3.313 1.00 0.00 C ATOM 354 O GLN A 27 0.996 1.588 3.532 1.00 0.00 O ATOM 355 CB GLN A 27 1.948 4.579 4.704 1.00 0.00 C ATOM 356 CG GLN A 27 2.059 5.039 6.149 1.00 0.00 C ATOM 357 CD GLN A 27 1.223 4.199 7.094 1.00 0.00 C ATOM 358 OE1 GLN A 27 -0.007 4.252 7.066 1.00 0.00 O ATOM 359 NE2 GLN A 27 1.887 3.418 7.938 1.00 0.00 N ATOM 0 H GLN A 27 4.308 4.231 4.068 1.00 0.00 H new ATOM 0 HA GLN A 27 2.405 2.585 5.358 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.460 5.297 4.063 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.898 4.581 4.410 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.103 4.999 6.460 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.745 6.080 6.220 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.907 3.406 7.926 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.377 2.830 8.598 1.00 0.00 H new ATOM 368 N LEU A 28 2.047 2.962 2.093 1.00 0.00 N ATOM 369 CA LEU A 28 1.403 2.397 0.912 1.00 0.00 C ATOM 370 C LEU A 28 1.821 0.945 0.706 1.00 0.00 C ATOM 371 O LEU A 28 0.979 0.068 0.511 1.00 0.00 O ATOM 372 CB LEU A 28 1.753 3.222 -0.328 1.00 0.00 C ATOM 373 CG LEU A 28 1.391 2.595 -1.675 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.113 2.398 -1.785 1.00 0.00 C ATOM 375 CD2 LEU A 28 1.903 3.458 -2.819 1.00 0.00 C ATOM 0 H LEU A 28 2.698 3.722 1.895 1.00 0.00 H new ATOM 0 HA LEU A 28 0.325 2.426 1.067 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.251 4.186 -0.252 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.825 3.419 -0.318 1.00 0.00 H new ATOM 0 HG LEU A 28 1.870 1.618 -1.740 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.352 1.951 -2.750 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.453 1.739 -0.986 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.614 3.362 -1.698 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.637 2.997 -3.770 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.453 4.449 -2.757 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.987 3.547 -2.750 1.00 0.00 H new ATOM 387 N HIS A 29 3.126 0.698 0.751 1.00 0.00 N ATOM 388 CA HIS A 29 3.656 -0.649 0.572 1.00 0.00 C ATOM 389 C HIS A 29 2.847 -1.662 1.376 1.00 0.00 C ATOM 390 O HIS A 29 2.251 -2.582 0.815 1.00 0.00 O ATOM 391 CB HIS A 29 5.125 -0.702 0.993 1.00 0.00 C ATOM 392 CG HIS A 29 6.071 -0.246 -0.075 1.00 0.00 C ATOM 393 ND1 HIS A 29 7.228 0.454 0.193 1.00 0.00 N ATOM 394 CD2 HIS A 29 6.026 -0.396 -1.420 1.00 0.00 C ATOM 395 CE1 HIS A 29 7.853 0.717 -0.941 1.00 0.00 C ATOM 396 NE2 HIS A 29 7.145 0.212 -1.934 1.00 0.00 N ATOM 0 H HIS A 29 3.836 1.413 0.910 1.00 0.00 H new ATOM 0 HA HIS A 29 3.579 -0.906 -0.485 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.263 -0.082 1.878 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.376 -1.724 1.277 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.254 -0.900 -1.983 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.785 1.254 -1.039 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.389 0.265 -2.923 1.00 0.00 H new ATOM 404 N VAL A 30 2.831 -1.488 2.694 1.00 0.00 N ATOM 405 CA VAL A 30 2.096 -2.387 3.575 1.00 0.00 C ATOM 406 C VAL A 30 0.669 -2.596 3.080 1.00 0.00 C ATOM 407 O VAL A 30 0.149 -3.712 3.106 1.00 0.00 O ATOM 408 CB VAL A 30 2.053 -1.848 5.018 1.00 0.00 C ATOM 409 CG1 VAL A 30 1.203 -2.750 5.900 1.00 0.00 C ATOM 410 CG2 VAL A 30 3.461 -1.715 5.578 1.00 0.00 C ATOM 0 H VAL A 30 3.319 -0.732 3.175 1.00 0.00 H new ATOM 0 HA VAL A 30 2.624 -3.340 3.567 1.00 0.00 H new ATOM 0 HB VAL A 30 1.596 -0.858 5.005 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.184 -2.353 6.915 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.187 -2.790 5.507 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.628 -3.754 5.910 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.412 -1.333 6.598 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.946 -2.691 5.579 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.035 -1.025 4.959 1.00 0.00 H new ATOM 420 N HIS A 31 0.041 -1.515 2.629 1.00 0.00 N ATOM 421 CA HIS A 31 -1.327 -1.580 2.127 1.00 0.00 C ATOM 422 C HIS A 31 -1.399 -2.421 0.856 1.00 0.00 C ATOM 423 O HIS A 31 -2.055 -3.462 0.826 1.00 0.00 O ATOM 424 CB HIS A 31 -1.859 -0.173 1.852 1.00 0.00 C ATOM 425 CG HIS A 31 -3.125 -0.157 1.051 1.00 0.00 C ATOM 426 ND1 HIS A 31 -4.375 -0.298 1.616 1.00 0.00 N ATOM 427 CD2 HIS A 31 -3.328 -0.015 -0.280 1.00 0.00 C ATOM 428 CE1 HIS A 31 -5.293 -0.244 0.667 1.00 0.00 C ATOM 429 NE2 HIS A 31 -4.683 -0.072 -0.493 1.00 0.00 N ATOM 0 H HIS A 31 0.457 -0.584 2.601 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.946 -2.052 2.890 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.033 0.333 2.802 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.096 0.398 1.322 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.562 -0.424 2.611 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.566 0.118 -1.034 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.360 -0.326 0.814 1.00 0.00 H new ATOM 437 N GLN A 32 -0.722 -1.962 -0.191 1.00 0.00 N ATOM 438 CA GLN A 32 -0.711 -2.671 -1.465 1.00 0.00 C ATOM 439 C GLN A 32 -0.712 -4.181 -1.247 1.00 0.00 C ATOM 440 O GLN A 32 -1.236 -4.936 -2.067 1.00 0.00 O ATOM 441 CB GLN A 32 0.511 -2.264 -2.290 1.00 0.00 C ATOM 442 CG GLN A 32 0.292 -1.012 -3.123 1.00 0.00 C ATOM 443 CD GLN A 32 -0.327 -1.310 -4.474 1.00 0.00 C ATOM 444 OE1 GLN A 32 -0.141 -2.393 -5.030 1.00 0.00 O ATOM 445 NE2 GLN A 32 -1.070 -0.349 -5.010 1.00 0.00 N ATOM 0 H GLN A 32 -0.174 -1.102 -0.182 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.615 -2.400 -2.011 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.354 -2.101 -1.619 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.784 -3.087 -2.951 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.353 -0.325 -2.576 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.246 -0.506 -3.269 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.198 0.533 -4.514 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.513 -0.493 -5.917 1.00 0.00 H new ATOM 454 N ARG A 33 -0.122 -4.614 -0.138 1.00 0.00 N ATOM 455 CA ARG A 33 -0.054 -6.034 0.187 1.00 0.00 C ATOM 456 C ARG A 33 -1.390 -6.719 -0.085 1.00 0.00 C ATOM 457 O ARG A 33 -1.448 -7.735 -0.777 1.00 0.00 O ATOM 458 CB ARG A 33 0.340 -6.225 1.653 1.00 0.00 C ATOM 459 CG ARG A 33 1.713 -5.669 1.992 1.00 0.00 C ATOM 460 CD ARG A 33 2.073 -5.922 3.447 1.00 0.00 C ATOM 461 NE ARG A 33 2.200 -7.347 3.740 1.00 0.00 N ATOM 462 CZ ARG A 33 2.044 -7.865 4.953 1.00 0.00 C ATOM 463 NH1 ARG A 33 1.757 -7.079 5.981 1.00 0.00 N ATOM 464 NH2 ARG A 33 2.175 -9.172 5.139 1.00 0.00 N ATOM 0 H ARG A 33 0.316 -4.002 0.551 1.00 0.00 H new ATOM 0 HA ARG A 33 0.705 -6.490 -0.449 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.404 -5.743 2.286 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.319 -7.289 1.890 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.462 -6.127 1.346 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.732 -4.598 1.792 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.011 -5.419 3.681 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.309 -5.486 4.090 1.00 0.00 H new ATOM 0 HE ARG A 33 2.421 -7.979 2.971 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.655 -6.074 5.842 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.638 -7.479 6.911 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.396 -9.780 4.350 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.055 -9.569 6.071 1.00 0.00 H new ATOM 478 N ILE A 34 -2.461 -6.155 0.464 1.00 0.00 N ATOM 479 CA ILE A 34 -3.795 -6.711 0.280 1.00 0.00 C ATOM 480 C ILE A 34 -4.121 -6.882 -1.200 1.00 0.00 C ATOM 481 O ILE A 34 -4.880 -7.773 -1.581 1.00 0.00 O ATOM 482 CB ILE A 34 -4.871 -5.821 0.931 1.00 0.00 C ATOM 483 CG1 ILE A 34 -5.003 -4.502 0.168 1.00 0.00 C ATOM 484 CG2 ILE A 34 -4.531 -5.564 2.392 1.00 0.00 C ATOM 485 CD1 ILE A 34 -6.292 -3.765 0.454 1.00 0.00 C ATOM 0 H ILE A 34 -2.430 -5.314 1.040 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.799 -7.687 0.766 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.828 -6.341 0.887 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.161 -3.858 0.423 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.938 -4.702 -0.901 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.300 -4.934 2.839 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.483 -6.513 2.927 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.566 -5.061 2.458 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.317 -2.839 -0.121 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.139 -4.390 0.172 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.350 -3.533 1.517 1.00 0.00 H new ATOM 497 N HIS A 35 -3.540 -6.022 -2.031 1.00 0.00 N ATOM 498 CA HIS A 35 -3.765 -6.078 -3.471 1.00 0.00 C ATOM 499 C HIS A 35 -2.894 -7.152 -4.115 1.00 0.00 C ATOM 500 O HIS A 35 -3.376 -7.970 -4.899 1.00 0.00 O ATOM 501 CB HIS A 35 -3.476 -4.719 -4.107 1.00 0.00 C ATOM 502 CG HIS A 35 -4.496 -3.674 -3.778 1.00 0.00 C ATOM 503 ND1 HIS A 35 -5.855 -3.908 -3.822 1.00 0.00 N ATOM 504 CD2 HIS A 35 -4.351 -2.383 -3.397 1.00 0.00 C ATOM 505 CE1 HIS A 35 -6.500 -2.806 -3.483 1.00 0.00 C ATOM 506 NE2 HIS A 35 -5.611 -1.866 -3.220 1.00 0.00 N ATOM 0 H HIS A 35 -2.910 -5.278 -1.732 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.811 -6.334 -3.641 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.496 -4.374 -3.778 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.425 -4.837 -5.189 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.293 -4.793 -4.076 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.418 -1.857 -3.258 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.573 -2.693 -3.430 1.00 0.00 H new ATOM 514 N THR A 36 -1.607 -7.142 -3.781 1.00 0.00 N ATOM 515 CA THR A 36 -0.668 -8.113 -4.328 1.00 0.00 C ATOM 516 C THR A 36 -0.535 -9.325 -3.414 1.00 0.00 C ATOM 517 O THR A 36 0.557 -9.862 -3.234 1.00 0.00 O ATOM 518 CB THR A 36 0.724 -7.489 -4.541 1.00 0.00 C ATOM 519 OG1 THR A 36 1.573 -8.411 -5.234 1.00 0.00 O ATOM 520 CG2 THR A 36 1.357 -7.111 -3.211 1.00 0.00 C ATOM 0 H THR A 36 -1.191 -6.472 -3.134 1.00 0.00 H new ATOM 0 HA THR A 36 -1.067 -8.431 -5.291 1.00 0.00 H new ATOM 0 HB THR A 36 0.605 -6.585 -5.138 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.603 -9.259 -4.744 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.339 -6.672 -3.387 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.723 -6.387 -2.699 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.463 -8.002 -2.592 1.00 0.00 H new ATOM 528 N GLY A 37 -1.655 -9.753 -2.839 1.00 0.00 N ATOM 529 CA GLY A 37 -1.641 -10.900 -1.950 1.00 0.00 C ATOM 530 C GLY A 37 -2.407 -12.080 -2.514 1.00 0.00 C ATOM 531 O GLY A 37 -1.813 -13.087 -2.897 1.00 0.00 O ATOM 0 H GLY A 37 -2.572 -9.326 -2.973 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.609 -11.197 -1.761 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.072 -10.617 -0.990 1.00 0.00 H new ATOM 535 N GLU A 38 -3.730 -11.956 -2.564 1.00 0.00 N ATOM 536 CA GLU A 38 -4.578 -13.022 -3.083 1.00 0.00 C ATOM 537 C GLU A 38 -5.968 -12.495 -3.424 1.00 0.00 C ATOM 538 O GLU A 38 -6.688 -12.006 -2.555 1.00 0.00 O ATOM 539 CB GLU A 38 -4.687 -14.159 -2.064 1.00 0.00 C ATOM 540 CG GLU A 38 -5.086 -15.490 -2.678 1.00 0.00 C ATOM 541 CD GLU A 38 -4.182 -15.898 -3.825 1.00 0.00 C ATOM 542 OE1 GLU A 38 -3.028 -15.422 -3.870 1.00 0.00 O ATOM 543 OE2 GLU A 38 -4.628 -16.693 -4.678 1.00 0.00 O ATOM 0 H GLU A 38 -4.237 -11.128 -2.251 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.120 -13.404 -3.995 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.729 -14.275 -1.557 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.418 -13.885 -1.304 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.062 -16.262 -1.909 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.114 -15.428 -3.035 1.00 0.00 H new ATOM 550 N ASN A 39 -6.338 -12.597 -4.697 1.00 0.00 N ATOM 551 CA ASN A 39 -7.641 -12.129 -5.154 1.00 0.00 C ATOM 552 C ASN A 39 -8.666 -13.259 -5.123 1.00 0.00 C ATOM 553 O ASN A 39 -8.331 -14.438 -5.236 1.00 0.00 O ATOM 554 CB ASN A 39 -7.535 -11.562 -6.571 1.00 0.00 C ATOM 555 CG ASN A 39 -6.268 -10.753 -6.775 1.00 0.00 C ATOM 556 OD1 ASN A 39 -5.479 -11.032 -7.677 1.00 0.00 O ATOM 557 ND2 ASN A 39 -6.069 -9.743 -5.935 1.00 0.00 N ATOM 0 H ASN A 39 -5.754 -13.000 -5.430 1.00 0.00 H new ATOM 0 HA ASN A 39 -7.973 -11.341 -4.478 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.560 -12.381 -7.290 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -8.402 -10.933 -6.774 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -5.235 -9.163 -6.024 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.750 -9.548 -5.201 1.00 0.00 H new ATOM 564 N PRO A 40 -9.947 -12.892 -4.966 1.00 0.00 N ATOM 565 CA PRO A 40 -11.047 -13.859 -4.918 1.00 0.00 C ATOM 566 C PRO A 40 -11.299 -14.519 -6.269 1.00 0.00 C ATOM 567 O PRO A 40 -12.148 -15.402 -6.391 1.00 0.00 O ATOM 568 CB PRO A 40 -12.251 -13.007 -4.506 1.00 0.00 C ATOM 569 CG PRO A 40 -11.912 -11.629 -4.959 1.00 0.00 C ATOM 570 CD PRO A 40 -10.419 -11.505 -4.825 1.00 0.00 C ATOM 0 HA PRO A 40 -10.836 -14.682 -4.235 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -13.168 -13.364 -4.975 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -12.410 -13.042 -3.428 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -12.226 -11.469 -5.990 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -12.422 -10.882 -4.351 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -9.999 -10.858 -5.595 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -10.136 -11.080 -3.862 1.00 0.00 H new ATOM 578 N SER A 41 -10.556 -14.085 -7.282 1.00 0.00 N ATOM 579 CA SER A 41 -10.702 -14.631 -8.627 1.00 0.00 C ATOM 580 C SER A 41 -9.627 -15.677 -8.907 1.00 0.00 C ATOM 581 O SER A 41 -8.522 -15.349 -9.336 1.00 0.00 O ATOM 582 CB SER A 41 -10.623 -13.512 -9.666 1.00 0.00 C ATOM 583 OG SER A 41 -11.135 -13.941 -10.916 1.00 0.00 O ATOM 0 H SER A 41 -9.847 -13.357 -7.197 1.00 0.00 H new ATOM 0 HA SER A 41 -11.679 -15.111 -8.694 1.00 0.00 H new ATOM 0 HB2 SER A 41 -11.186 -12.646 -9.317 1.00 0.00 H new ATOM 0 HB3 SER A 41 -9.587 -13.193 -9.784 1.00 0.00 H new ATOM 0 HG SER A 41 -10.575 -13.587 -11.638 1.00 0.00 H new ATOM 589 N GLY A 42 -9.961 -16.941 -8.661 1.00 0.00 N ATOM 590 CA GLY A 42 -9.015 -18.017 -8.892 1.00 0.00 C ATOM 591 C GLY A 42 -9.461 -18.954 -9.997 1.00 0.00 C ATOM 592 O GLY A 42 -8.942 -18.923 -11.113 1.00 0.00 O ATOM 0 H GLY A 42 -10.870 -17.238 -8.306 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.044 -17.594 -9.149 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.882 -18.584 -7.971 1.00 0.00 H new ATOM 596 N PRO A 43 -10.444 -19.812 -9.689 1.00 0.00 N ATOM 597 CA PRO A 43 -10.981 -20.779 -10.651 1.00 0.00 C ATOM 598 C PRO A 43 -11.781 -20.108 -11.763 1.00 0.00 C ATOM 599 O PRO A 43 -12.342 -20.780 -12.629 1.00 0.00 O ATOM 600 CB PRO A 43 -11.892 -21.662 -9.795 1.00 0.00 C ATOM 601 CG PRO A 43 -12.287 -20.799 -8.647 1.00 0.00 C ATOM 602 CD PRO A 43 -11.109 -19.904 -8.378 1.00 0.00 C ATOM 0 HA PRO A 43 -10.190 -21.328 -11.162 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -12.764 -21.995 -10.358 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -11.371 -22.557 -9.456 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -13.175 -20.214 -8.886 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.528 -21.401 -7.771 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -11.423 -18.925 -8.017 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -10.448 -20.326 -7.621 1.00 0.00 H new ATOM 610 N SER A 44 -11.828 -18.780 -11.733 1.00 0.00 N ATOM 611 CA SER A 44 -12.562 -18.019 -12.737 1.00 0.00 C ATOM 612 C SER A 44 -12.007 -18.284 -14.133 1.00 0.00 C ATOM 613 O SER A 44 -10.951 -18.897 -14.287 1.00 0.00 O ATOM 614 CB SER A 44 -12.494 -16.523 -12.424 1.00 0.00 C ATOM 615 OG SER A 44 -11.159 -16.051 -12.481 1.00 0.00 O ATOM 0 H SER A 44 -11.367 -18.209 -11.025 1.00 0.00 H new ATOM 0 HA SER A 44 -13.603 -18.341 -12.712 1.00 0.00 H new ATOM 0 HB2 SER A 44 -13.109 -15.971 -13.135 1.00 0.00 H new ATOM 0 HB3 SER A 44 -12.907 -16.336 -11.433 1.00 0.00 H new ATOM 0 HG SER A 44 -11.014 -15.393 -11.770 1.00 0.00 H new ATOM 621 N SER A 45 -12.728 -17.817 -15.148 1.00 0.00 N ATOM 622 CA SER A 45 -12.310 -18.006 -16.532 1.00 0.00 C ATOM 623 C SER A 45 -10.821 -17.715 -16.695 1.00 0.00 C ATOM 624 O SER A 45 -10.378 -16.579 -16.535 1.00 0.00 O ATOM 625 CB SER A 45 -13.123 -17.101 -17.460 1.00 0.00 C ATOM 626 OG SER A 45 -12.977 -15.738 -17.100 1.00 0.00 O ATOM 0 H SER A 45 -13.604 -17.306 -15.038 1.00 0.00 H new ATOM 0 HA SER A 45 -12.490 -19.047 -16.801 1.00 0.00 H new ATOM 0 HB2 SER A 45 -12.798 -17.245 -18.490 1.00 0.00 H new ATOM 0 HB3 SER A 45 -14.175 -17.381 -17.416 1.00 0.00 H new ATOM 0 HG SER A 45 -12.042 -15.559 -16.869 1.00 0.00 H new ATOM 632 N GLY A 46 -10.054 -18.752 -17.015 1.00 0.00 N ATOM 633 CA GLY A 46 -8.623 -18.589 -17.195 1.00 0.00 C ATOM 634 C GLY A 46 -7.917 -18.208 -15.909 1.00 0.00 C ATOM 635 O GLY A 46 -7.123 -17.269 -15.917 1.00 0.00 O ATOM 0 H GLY A 46 -10.398 -19.702 -17.153 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.200 -19.518 -17.577 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -8.440 -17.822 -17.948 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 -5.366 -0.181 -2.372 1.00 0.00 ZN