USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 330 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= -0.107 USER MOD Single : A 3 SER OG : rot 38:sc= 0.234 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 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0765) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.129 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -139:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 27 HIS : no HD1:sc= -0.102 K(o=-0.1,f=-0.99) USER MOD Single : A 29 ASN : amide:sc= -1.42 K(o=-1.4,f=-0.83) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -17:sc= 0.292 USER MOD Single : A 40 SER OG : rot 3:sc= 0.133 USER MOD Single : A 41 SER OG : rot 40:sc= 0.609 USER MOD Single : A 44 SER OG : rot 49:sc= 0.794 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -24.119 9.600 -5.648 1.00 0.00 N ATOM 2 CA GLY A 1 -23.744 9.626 -7.049 1.00 0.00 C ATOM 3 C GLY A 1 -22.241 9.623 -7.247 1.00 0.00 C ATOM 4 O GLY A 1 -21.709 10.420 -8.020 1.00 0.00 O ATOM 0 H1 GLY A 1 -25.156 9.603 -5.566 1.00 0.00 H new ATOM 0 H2 GLY A 1 -23.739 8.740 -5.203 1.00 0.00 H new ATOM 0 H3 GLY A 1 -23.731 10.438 -5.169 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -24.176 8.762 -7.554 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -24.168 10.514 -7.519 1.00 0.00 H new ATOM 8 N SER A 2 -21.555 8.726 -6.547 1.00 0.00 N ATOM 9 CA SER A 2 -20.104 8.626 -6.645 1.00 0.00 C ATOM 10 C SER A 2 -19.473 10.008 -6.796 1.00 0.00 C ATOM 11 O SER A 2 -18.553 10.199 -7.591 1.00 0.00 O ATOM 12 CB SER A 2 -19.711 7.742 -7.830 1.00 0.00 C ATOM 13 OG SER A 2 -20.291 8.215 -9.034 1.00 0.00 O ATOM 0 H SER A 2 -21.981 8.057 -5.905 1.00 0.00 H new ATOM 0 HA SER A 2 -19.733 8.174 -5.725 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.626 7.722 -7.929 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.033 6.717 -7.646 1.00 0.00 H new ATOM 0 HG SER A 2 -20.023 7.634 -9.776 1.00 0.00 H new ATOM 19 N SER A 3 -19.976 10.968 -6.026 1.00 0.00 N ATOM 20 CA SER A 3 -19.466 12.333 -6.076 1.00 0.00 C ATOM 21 C SER A 3 -18.377 12.544 -5.029 1.00 0.00 C ATOM 22 O SER A 3 -18.531 12.161 -3.870 1.00 0.00 O ATOM 23 CB SER A 3 -20.603 13.333 -5.854 1.00 0.00 C ATOM 24 OG SER A 3 -21.497 13.340 -6.953 1.00 0.00 O ATOM 0 H SER A 3 -20.736 10.826 -5.361 1.00 0.00 H new ATOM 0 HA SER A 3 -19.034 12.498 -7.063 1.00 0.00 H new ATOM 0 HB2 SER A 3 -21.144 13.077 -4.943 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.190 14.332 -5.710 1.00 0.00 H new ATOM 0 HG SER A 3 -21.607 12.427 -7.291 1.00 0.00 H new ATOM 30 N GLY A 4 -17.274 13.157 -5.447 1.00 0.00 N ATOM 31 CA GLY A 4 -16.173 13.409 -4.535 1.00 0.00 C ATOM 32 C GLY A 4 -15.286 14.547 -4.997 1.00 0.00 C ATOM 33 O GLY A 4 -15.476 15.089 -6.086 1.00 0.00 O ATOM 0 H GLY A 4 -17.123 13.484 -6.401 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.570 13.640 -3.547 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.574 12.504 -4.434 1.00 0.00 H new ATOM 37 N SER A 5 -14.315 14.913 -4.166 1.00 0.00 N ATOM 38 CA SER A 5 -13.398 15.999 -4.493 1.00 0.00 C ATOM 39 C SER A 5 -12.112 15.888 -3.679 1.00 0.00 C ATOM 40 O SER A 5 -11.982 15.016 -2.820 1.00 0.00 O ATOM 41 CB SER A 5 -14.064 17.352 -4.235 1.00 0.00 C ATOM 42 OG SER A 5 -14.054 17.670 -2.855 1.00 0.00 O ATOM 0 H SER A 5 -14.143 14.474 -3.262 1.00 0.00 H new ATOM 0 HA SER A 5 -13.145 15.922 -5.551 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.544 18.130 -4.794 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.091 17.331 -4.599 1.00 0.00 H new ATOM 0 HG SER A 5 -14.484 18.540 -2.717 1.00 0.00 H new ATOM 48 N SER A 6 -11.166 16.779 -3.956 1.00 0.00 N ATOM 49 CA SER A 6 -9.888 16.781 -3.252 1.00 0.00 C ATOM 50 C SER A 6 -9.551 18.178 -2.742 1.00 0.00 C ATOM 51 O SER A 6 -9.985 19.180 -3.309 1.00 0.00 O ATOM 52 CB SER A 6 -8.774 16.279 -4.173 1.00 0.00 C ATOM 53 OG SER A 6 -7.599 15.985 -3.439 1.00 0.00 O ATOM 0 H SER A 6 -11.260 17.509 -4.662 1.00 0.00 H new ATOM 0 HA SER A 6 -9.971 16.111 -2.396 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.109 15.386 -4.701 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.555 17.033 -4.929 1.00 0.00 H new ATOM 0 HG SER A 6 -6.903 15.665 -4.050 1.00 0.00 H new ATOM 59 N GLY A 7 -8.772 18.237 -1.666 1.00 0.00 N ATOM 60 CA GLY A 7 -8.389 19.515 -1.095 1.00 0.00 C ATOM 61 C GLY A 7 -6.996 19.942 -1.514 1.00 0.00 C ATOM 62 O GLY A 7 -6.664 19.922 -2.699 1.00 0.00 O ATOM 0 H GLY A 7 -8.399 17.422 -1.179 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.107 20.276 -1.401 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.435 19.452 -0.008 1.00 0.00 H new ATOM 66 N SER A 8 -6.181 20.332 -0.540 1.00 0.00 N ATOM 67 CA SER A 8 -4.818 20.772 -0.815 1.00 0.00 C ATOM 68 C SER A 8 -3.807 19.717 -0.375 1.00 0.00 C ATOM 69 O SER A 8 -2.903 19.356 -1.126 1.00 0.00 O ATOM 70 CB SER A 8 -4.533 22.096 -0.102 1.00 0.00 C ATOM 71 OG SER A 8 -5.313 23.146 -0.646 1.00 0.00 O ATOM 0 H SER A 8 -6.440 20.352 0.446 1.00 0.00 H new ATOM 0 HA SER A 8 -4.720 20.918 -1.891 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.747 21.993 0.962 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.475 22.341 -0.192 1.00 0.00 H new ATOM 0 HG SER A 8 -5.114 23.981 -0.172 1.00 0.00 H new ATOM 77 N GLY A 9 -3.969 19.226 0.851 1.00 0.00 N ATOM 78 CA GLY A 9 -3.064 18.218 1.371 1.00 0.00 C ATOM 79 C GLY A 9 -3.370 16.833 0.835 1.00 0.00 C ATOM 80 O GLY A 9 -4.421 16.264 1.127 1.00 0.00 O ATOM 0 H GLY A 9 -4.710 19.508 1.492 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.039 18.486 1.113 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.126 18.205 2.459 1.00 0.00 H new ATOM 84 N LYS A 10 -2.449 16.290 0.046 1.00 0.00 N ATOM 85 CA LYS A 10 -2.623 14.963 -0.533 1.00 0.00 C ATOM 86 C LYS A 10 -1.736 13.941 0.170 1.00 0.00 C ATOM 87 O LYS A 10 -0.515 13.951 0.014 1.00 0.00 O ATOM 88 CB LYS A 10 -2.300 14.991 -2.029 1.00 0.00 C ATOM 89 CG LYS A 10 -1.080 15.828 -2.372 1.00 0.00 C ATOM 90 CD LYS A 10 -1.456 17.272 -2.657 1.00 0.00 C ATOM 91 CE LYS A 10 -0.491 17.916 -3.640 1.00 0.00 C ATOM 92 NZ LYS A 10 -0.565 19.403 -3.597 1.00 0.00 N ATOM 0 H LYS A 10 -1.574 16.749 -0.207 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.664 14.668 -0.397 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.140 13.970 -2.377 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.162 15.381 -2.571 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.370 15.792 -1.546 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.579 15.403 -3.242 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.468 17.313 -3.060 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.460 17.838 -1.726 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.526 17.596 -3.413 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.716 17.570 -4.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.108 19.804 -4.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.529 19.710 -3.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.326 19.735 -2.641 1.00 0.00 H new ATOM 106 N LYS A 11 -2.358 13.059 0.945 1.00 0.00 N ATOM 107 CA LYS A 11 -1.627 12.027 1.671 1.00 0.00 C ATOM 108 C LYS A 11 -0.824 11.153 0.713 1.00 0.00 C ATOM 109 O LYS A 11 -1.097 11.092 -0.486 1.00 0.00 O ATOM 110 CB LYS A 11 -2.594 11.161 2.480 1.00 0.00 C ATOM 111 CG LYS A 11 -2.912 11.725 3.854 1.00 0.00 C ATOM 112 CD LYS A 11 -3.216 10.621 4.854 1.00 0.00 C ATOM 113 CE LYS A 11 -3.296 11.161 6.273 1.00 0.00 C ATOM 114 NZ LYS A 11 -4.331 12.223 6.405 1.00 0.00 N ATOM 0 H LYS A 11 -3.368 13.038 1.087 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.934 12.520 2.353 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.522 11.047 1.920 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.167 10.165 2.595 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.068 12.317 4.209 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.766 12.398 3.783 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.159 10.141 4.592 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.443 9.855 4.798 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.523 10.345 6.960 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.325 11.562 6.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.462 12.457 7.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.025 13.072 5.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.230 11.882 6.009 1.00 0.00 H new ATOM 128 N PRO A 12 0.189 10.459 1.252 1.00 0.00 N ATOM 129 CA PRO A 12 1.050 9.573 0.462 1.00 0.00 C ATOM 130 C PRO A 12 0.317 8.324 -0.013 1.00 0.00 C ATOM 131 O PRO A 12 -0.289 8.318 -1.085 1.00 0.00 O ATOM 132 CB PRO A 12 2.166 9.199 1.440 1.00 0.00 C ATOM 133 CG PRO A 12 1.554 9.351 2.790 1.00 0.00 C ATOM 134 CD PRO A 12 0.571 10.483 2.673 1.00 0.00 C ATOM 0 HA PRO A 12 1.406 10.056 -0.448 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.512 8.179 1.275 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.031 9.852 1.322 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.056 8.432 3.099 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.314 9.570 3.541 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.291 10.335 3.323 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.021 11.436 2.952 1.00 0.00 H new ATOM 142 N TYR A 13 0.376 7.268 0.790 1.00 0.00 N ATOM 143 CA TYR A 13 -0.281 6.011 0.450 1.00 0.00 C ATOM 144 C TYR A 13 -1.354 5.663 1.477 1.00 0.00 C ATOM 145 O TYR A 13 -1.509 6.350 2.486 1.00 0.00 O ATOM 146 CB TYR A 13 0.746 4.881 0.366 1.00 0.00 C ATOM 147 CG TYR A 13 1.774 5.077 -0.725 1.00 0.00 C ATOM 148 CD1 TYR A 13 2.947 5.780 -0.483 1.00 0.00 C ATOM 149 CD2 TYR A 13 1.572 4.559 -1.999 1.00 0.00 C ATOM 150 CE1 TYR A 13 3.889 5.963 -1.478 1.00 0.00 C ATOM 151 CE2 TYR A 13 2.508 4.735 -2.999 1.00 0.00 C ATOM 152 CZ TYR A 13 3.665 5.438 -2.734 1.00 0.00 C ATOM 153 OH TYR A 13 4.601 5.616 -3.726 1.00 0.00 O ATOM 0 H TYR A 13 0.872 7.257 1.681 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.759 6.131 -0.522 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.258 4.794 1.325 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.224 3.939 0.197 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.126 6.191 0.500 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.667 4.009 -2.211 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.795 6.514 -1.273 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.335 4.325 -3.983 1.00 0.00 H new ATOM 0 HH TYR A 13 4.291 5.184 -4.549 1.00 0.00 H new ATOM 163 N GLU A 14 -2.092 4.589 1.212 1.00 0.00 N ATOM 164 CA GLU A 14 -3.151 4.149 2.112 1.00 0.00 C ATOM 165 C GLU A 14 -3.368 2.642 2.001 1.00 0.00 C ATOM 166 O GLU A 14 -3.716 2.130 0.937 1.00 0.00 O ATOM 167 CB GLU A 14 -4.455 4.887 1.802 1.00 0.00 C ATOM 168 CG GLU A 14 -4.890 4.771 0.351 1.00 0.00 C ATOM 169 CD GLU A 14 -6.063 5.673 0.020 1.00 0.00 C ATOM 170 OE1 GLU A 14 -6.821 6.025 0.947 1.00 0.00 O ATOM 171 OE2 GLU A 14 -6.222 6.026 -1.168 1.00 0.00 O ATOM 0 H GLU A 14 -1.976 4.008 0.382 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.845 4.381 3.132 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.245 4.495 2.442 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.335 5.941 2.053 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.050 5.021 -0.297 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.160 3.737 0.138 1.00 0.00 H new ATOM 178 N CYS A 15 -3.159 1.937 3.108 1.00 0.00 N ATOM 179 CA CYS A 15 -3.330 0.490 3.137 1.00 0.00 C ATOM 180 C CYS A 15 -4.735 0.099 2.687 1.00 0.00 C ATOM 181 O CYS A 15 -5.566 0.958 2.391 1.00 0.00 O ATOM 182 CB CYS A 15 -3.066 -0.048 4.545 1.00 0.00 C ATOM 183 SG CYS A 15 -2.426 -1.753 4.581 1.00 0.00 S ATOM 0 H CYS A 15 -2.871 2.345 3.997 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.610 0.051 2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.353 0.607 5.045 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.992 -0.007 5.118 1.00 0.00 H new ATOM 188 N LYS A 16 -4.994 -1.203 2.638 1.00 0.00 N ATOM 189 CA LYS A 16 -6.297 -1.710 2.226 1.00 0.00 C ATOM 190 C LYS A 16 -7.014 -2.382 3.393 1.00 0.00 C ATOM 191 O LYS A 16 -8.232 -2.279 3.526 1.00 0.00 O ATOM 192 CB LYS A 16 -6.140 -2.701 1.070 1.00 0.00 C ATOM 193 CG LYS A 16 -7.454 -3.300 0.600 1.00 0.00 C ATOM 194 CD LYS A 16 -8.286 -2.286 -0.167 1.00 0.00 C ATOM 195 CE LYS A 16 -9.765 -2.642 -0.139 1.00 0.00 C ATOM 196 NZ LYS A 16 -10.621 -1.485 -0.521 1.00 0.00 N ATOM 0 H LYS A 16 -4.317 -1.927 2.879 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.899 -0.865 1.892 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.660 -2.196 0.232 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.474 -3.506 1.380 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.255 -4.163 -0.035 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.019 -3.660 1.460 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.141 -1.295 0.263 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.942 -2.238 -1.200 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.952 -3.472 -0.820 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.038 -2.982 0.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.621 -1.768 -0.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.462 -0.701 0.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.378 -1.177 -1.484 1.00 0.00 H new ATOM 210 N GLU A 17 -6.248 -3.069 4.235 1.00 0.00 N ATOM 211 CA GLU A 17 -6.811 -3.757 5.390 1.00 0.00 C ATOM 212 C GLU A 17 -6.974 -2.800 6.568 1.00 0.00 C ATOM 213 O GLU A 17 -8.090 -2.432 6.934 1.00 0.00 O ATOM 214 CB GLU A 17 -5.921 -4.934 5.795 1.00 0.00 C ATOM 215 CG GLU A 17 -6.294 -5.547 7.134 1.00 0.00 C ATOM 216 CD GLU A 17 -7.442 -6.531 7.026 1.00 0.00 C ATOM 217 OE1 GLU A 17 -7.298 -7.530 6.290 1.00 0.00 O ATOM 218 OE2 GLU A 17 -8.483 -6.303 7.676 1.00 0.00 O ATOM 0 H GLU A 17 -5.237 -3.164 4.139 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.795 -4.134 5.111 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.977 -5.703 5.025 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.885 -4.598 5.835 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.424 -6.054 7.552 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.565 -4.753 7.830 1.00 0.00 H new ATOM 225 N CYS A 18 -5.852 -2.399 7.156 1.00 0.00 N ATOM 226 CA CYS A 18 -5.867 -1.486 8.293 1.00 0.00 C ATOM 227 C CYS A 18 -6.195 -0.065 7.843 1.00 0.00 C ATOM 228 O CYS A 18 -6.621 0.767 8.644 1.00 0.00 O ATOM 229 CB CYS A 18 -4.516 -1.507 9.010 1.00 0.00 C ATOM 230 SG CYS A 18 -3.163 -0.733 8.068 1.00 0.00 S ATOM 0 H CYS A 18 -4.920 -2.692 6.864 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.641 -1.818 8.984 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.617 -0.996 9.967 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.248 -2.541 9.227 1.00 0.00 H new ATOM 235 N ARG A 19 -5.993 0.205 6.558 1.00 0.00 N ATOM 236 CA ARG A 19 -6.266 1.525 6.002 1.00 0.00 C ATOM 237 C ARG A 19 -5.366 2.580 6.639 1.00 0.00 C ATOM 238 O ARG A 19 -5.835 3.635 7.066 1.00 0.00 O ATOM 239 CB ARG A 19 -7.735 1.897 6.213 1.00 0.00 C ATOM 240 CG ARG A 19 -8.709 0.914 5.585 1.00 0.00 C ATOM 241 CD ARG A 19 -8.790 1.097 4.077 1.00 0.00 C ATOM 242 NE ARG A 19 -9.715 2.165 3.705 1.00 0.00 N ATOM 243 CZ ARG A 19 -9.724 2.745 2.510 1.00 0.00 C ATOM 244 NH1 ARG A 19 -8.864 2.363 1.577 1.00 0.00 N ATOM 245 NH2 ARG A 19 -10.596 3.710 2.247 1.00 0.00 N ATOM 0 H ARG A 19 -5.641 -0.473 5.882 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.057 1.492 4.933 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.935 1.960 7.283 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.913 2.888 5.796 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.397 -0.105 5.813 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.698 1.050 6.023 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.798 1.323 3.685 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.110 0.163 3.615 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.390 2.482 4.400 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.192 1.621 1.775 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.874 2.811 0.660 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.260 4.007 2.963 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.603 4.155 1.329 1.00 0.00 H new ATOM 259 N LYS A 20 -4.072 2.286 6.701 1.00 0.00 N ATOM 260 CA LYS A 20 -3.105 3.208 7.285 1.00 0.00 C ATOM 261 C LYS A 20 -2.188 3.786 6.212 1.00 0.00 C ATOM 262 O LYS A 20 -1.714 3.067 5.331 1.00 0.00 O ATOM 263 CB LYS A 20 -2.272 2.497 8.354 1.00 0.00 C ATOM 264 CG LYS A 20 -1.501 3.446 9.255 1.00 0.00 C ATOM 265 CD LYS A 20 -0.406 2.721 10.020 1.00 0.00 C ATOM 266 CE LYS A 20 0.595 3.698 10.619 1.00 0.00 C ATOM 267 NZ LYS A 20 0.139 4.221 11.936 1.00 0.00 N ATOM 0 H LYS A 20 -3.668 1.416 6.354 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.655 4.027 7.748 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.931 1.882 8.967 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.569 1.822 7.866 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.061 4.242 8.655 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.186 3.919 9.959 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.851 2.122 10.814 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.111 2.032 9.352 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.559 3.203 10.739 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.747 4.530 9.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.848 4.883 12.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.768 4.716 11.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.018 3.430 12.601 1.00 0.00 H new ATOM 281 N THR A 21 -1.939 5.090 6.292 1.00 0.00 N ATOM 282 CA THR A 21 -1.079 5.764 5.328 1.00 0.00 C ATOM 283 C THR A 21 0.380 5.719 5.768 1.00 0.00 C ATOM 284 O THR A 21 0.682 5.417 6.923 1.00 0.00 O ATOM 285 CB THR A 21 -1.498 7.234 5.132 1.00 0.00 C ATOM 286 OG1 THR A 21 -1.182 7.994 6.303 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.987 7.337 4.841 1.00 0.00 C ATOM 0 H THR A 21 -2.321 5.700 7.015 1.00 0.00 H new ATOM 0 HA THR A 21 -1.188 5.233 4.382 1.00 0.00 H new ATOM 0 HB THR A 21 -0.948 7.635 4.280 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.914 8.616 6.496 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.260 8.384 4.706 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.219 6.782 3.932 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.551 6.920 5.675 1.00 0.00 H new ATOM 295 N PHE A 22 1.283 6.020 4.840 1.00 0.00 N ATOM 296 CA PHE A 22 2.711 6.013 5.132 1.00 0.00 C ATOM 297 C PHE A 22 3.432 7.108 4.351 1.00 0.00 C ATOM 298 O PHE A 22 3.176 7.309 3.163 1.00 0.00 O ATOM 299 CB PHE A 22 3.316 4.649 4.795 1.00 0.00 C ATOM 300 CG PHE A 22 2.783 3.531 5.645 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.469 3.111 5.516 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.596 2.900 6.572 1.00 0.00 C ATOM 303 CE1 PHE A 22 0.975 2.082 6.296 1.00 0.00 C ATOM 304 CE2 PHE A 22 3.108 1.870 7.355 1.00 0.00 C ATOM 305 CZ PHE A 22 1.796 1.462 7.217 1.00 0.00 C ATOM 0 H PHE A 22 1.050 6.272 3.879 1.00 0.00 H new ATOM 0 HA PHE A 22 2.839 6.206 6.197 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.121 4.423 3.747 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.398 4.701 4.914 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.823 3.593 4.797 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.623 3.216 6.685 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.051 1.764 6.185 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.752 1.385 8.074 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.412 0.659 7.829 1.00 0.00 H new ATOM 315 N ILE A 23 4.332 7.814 5.027 1.00 0.00 N ATOM 316 CA ILE A 23 5.090 8.888 4.396 1.00 0.00 C ATOM 317 C ILE A 23 6.029 8.343 3.326 1.00 0.00 C ATOM 318 O ILE A 23 6.171 8.930 2.254 1.00 0.00 O ATOM 319 CB ILE A 23 5.912 9.679 5.431 1.00 0.00 C ATOM 320 CG1 ILE A 23 4.992 10.277 6.497 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.717 10.772 4.744 1.00 0.00 C ATOM 322 CD1 ILE A 23 5.666 10.472 7.837 1.00 0.00 C ATOM 0 H ILE A 23 4.554 7.662 6.011 1.00 0.00 H new ATOM 0 HA ILE A 23 4.365 9.557 3.932 1.00 0.00 H new ATOM 0 HB ILE A 23 6.607 8.996 5.920 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.618 11.238 6.144 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.127 9.626 6.626 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.293 11.322 5.488 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.396 10.323 4.019 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.040 11.455 4.231 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.954 10.899 8.543 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.016 9.510 8.212 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.514 11.147 7.723 1.00 0.00 H new ATOM 334 N GLN A 24 6.668 7.216 3.625 1.00 0.00 N ATOM 335 CA GLN A 24 7.593 6.591 2.687 1.00 0.00 C ATOM 336 C GLN A 24 6.976 5.345 2.062 1.00 0.00 C ATOM 337 O GLN A 24 6.130 4.688 2.669 1.00 0.00 O ATOM 338 CB GLN A 24 8.900 6.228 3.393 1.00 0.00 C ATOM 339 CG GLN A 24 9.814 7.419 3.632 1.00 0.00 C ATOM 340 CD GLN A 24 10.809 7.177 4.750 1.00 0.00 C ATOM 341 OE1 GLN A 24 11.085 6.033 5.113 1.00 0.00 O ATOM 342 NE2 GLN A 24 11.352 8.255 5.303 1.00 0.00 N ATOM 0 H GLN A 24 6.562 6.718 4.509 1.00 0.00 H new ATOM 0 HA GLN A 24 7.804 7.307 1.892 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.668 5.761 4.350 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.432 5.487 2.796 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.354 7.647 2.713 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.209 8.294 3.872 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.094 9.184 4.970 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.027 8.154 6.061 1.00 0.00 H new ATOM 351 N ILE A 25 7.404 5.025 0.845 1.00 0.00 N ATOM 352 CA ILE A 25 6.893 3.857 0.139 1.00 0.00 C ATOM 353 C ILE A 25 7.459 2.569 0.726 1.00 0.00 C ATOM 354 O ILE A 25 6.753 1.568 0.850 1.00 0.00 O ATOM 355 CB ILE A 25 7.230 3.915 -1.363 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.670 2.686 -2.082 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.735 4.013 -1.564 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.160 2.674 -2.171 1.00 0.00 C ATOM 0 H ILE A 25 8.103 5.558 0.328 1.00 0.00 H new ATOM 0 HA ILE A 25 5.810 3.864 0.261 1.00 0.00 H new ATOM 0 HB ILE A 25 6.767 4.804 -1.790 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.086 2.643 -3.089 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.002 1.788 -1.562 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.958 4.053 -2.630 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.109 4.916 -1.081 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.218 3.140 -1.125 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.833 1.774 -2.693 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.736 2.685 -1.167 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.821 3.554 -2.718 1.00 0.00 H new ATOM 370 N GLY A 26 8.738 2.601 1.087 1.00 0.00 N ATOM 371 CA GLY A 26 9.377 1.431 1.659 1.00 0.00 C ATOM 372 C GLY A 26 8.677 0.941 2.912 1.00 0.00 C ATOM 373 O GLY A 26 8.316 -0.232 3.012 1.00 0.00 O ATOM 0 H GLY A 26 9.343 3.417 0.993 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.392 0.631 0.919 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.415 1.667 1.895 1.00 0.00 H new ATOM 377 N HIS A 27 8.486 1.841 3.871 1.00 0.00 N ATOM 378 CA HIS A 27 7.825 1.494 5.124 1.00 0.00 C ATOM 379 C HIS A 27 6.499 0.786 4.861 1.00 0.00 C ATOM 380 O HIS A 27 6.106 -0.114 5.605 1.00 0.00 O ATOM 381 CB HIS A 27 7.588 2.749 5.965 1.00 0.00 C ATOM 382 CG HIS A 27 7.541 2.483 7.438 1.00 0.00 C ATOM 383 ND1 HIS A 27 6.523 2.934 8.252 1.00 0.00 N ATOM 384 CD2 HIS A 27 8.392 1.806 8.243 1.00 0.00 C ATOM 385 CE1 HIS A 27 6.751 2.548 9.494 1.00 0.00 C ATOM 386 NE2 HIS A 27 7.879 1.861 9.516 1.00 0.00 N ATOM 0 H HIS A 27 8.779 2.816 3.805 1.00 0.00 H new ATOM 0 HA HIS A 27 8.477 0.815 5.674 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.380 3.469 5.759 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.650 3.211 5.657 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.305 1.314 7.941 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.122 2.758 10.347 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.301 1.440 10.344 1.00 0.00 H new ATOM 394 N LEU A 28 5.814 1.199 3.801 1.00 0.00 N ATOM 395 CA LEU A 28 4.531 0.605 3.440 1.00 0.00 C ATOM 396 C LEU A 28 4.727 -0.767 2.801 1.00 0.00 C ATOM 397 O LEU A 28 3.997 -1.711 3.100 1.00 0.00 O ATOM 398 CB LEU A 28 3.773 1.523 2.481 1.00 0.00 C ATOM 399 CG LEU A 28 2.508 0.939 1.850 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.459 0.663 2.916 1.00 0.00 C ATOM 401 CD2 LEU A 28 1.958 1.880 0.789 1.00 0.00 C ATOM 0 H LEU A 28 6.125 1.943 3.176 1.00 0.00 H new ATOM 0 HA LEU A 28 3.947 0.481 4.352 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.500 2.431 3.019 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.451 1.818 1.680 1.00 0.00 H new ATOM 0 HG LEU A 28 2.767 -0.005 1.370 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.566 0.248 2.449 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.855 -0.050 3.640 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.204 1.593 3.425 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.058 1.448 0.351 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.715 2.840 1.245 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.706 2.027 0.010 1.00 0.00 H new ATOM 413 N ASN A 29 5.719 -0.868 1.922 1.00 0.00 N ATOM 414 CA ASN A 29 6.012 -2.125 1.242 1.00 0.00 C ATOM 415 C ASN A 29 6.194 -3.257 2.248 1.00 0.00 C ATOM 416 O ASN A 29 5.655 -4.349 2.071 1.00 0.00 O ATOM 417 CB ASN A 29 7.270 -1.982 0.383 1.00 0.00 C ATOM 418 CG ASN A 29 6.963 -1.473 -1.012 1.00 0.00 C ATOM 419 OD1 ASN A 29 6.096 -2.008 -1.703 1.00 0.00 O ATOM 420 ND2 ASN A 29 7.674 -0.433 -1.432 1.00 0.00 N ATOM 0 H ASN A 29 6.333 -0.095 1.664 1.00 0.00 H new ATOM 0 HA ASN A 29 5.167 -2.368 0.598 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.964 -1.298 0.872 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.770 -2.948 0.312 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.511 -0.046 -2.362 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.383 -0.021 -0.825 1.00 0.00 H new ATOM 427 N GLN A 30 6.957 -2.988 3.302 1.00 0.00 N ATOM 428 CA GLN A 30 7.211 -3.985 4.336 1.00 0.00 C ATOM 429 C GLN A 30 6.004 -4.134 5.256 1.00 0.00 C ATOM 430 O GLN A 30 5.733 -5.220 5.771 1.00 0.00 O ATOM 431 CB GLN A 30 8.446 -3.601 5.152 1.00 0.00 C ATOM 432 CG GLN A 30 9.104 -4.780 5.851 1.00 0.00 C ATOM 433 CD GLN A 30 9.827 -4.376 7.121 1.00 0.00 C ATOM 434 OE1 GLN A 30 11.000 -4.003 7.089 1.00 0.00 O ATOM 435 NE2 GLN A 30 9.129 -4.449 8.249 1.00 0.00 N ATOM 0 H GLN A 30 7.410 -2.088 3.463 1.00 0.00 H new ATOM 0 HA GLN A 30 7.392 -4.942 3.847 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.174 -3.128 4.493 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.162 -2.859 5.898 1.00 0.00 H new ATOM 0 HG2 GLN A 30 8.345 -5.525 6.091 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.811 -5.253 5.170 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.159 -4.764 8.229 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.563 -4.190 9.135 1.00 0.00 H new ATOM 444 N HIS A 31 5.282 -3.036 5.460 1.00 0.00 N ATOM 445 CA HIS A 31 4.104 -3.045 6.319 1.00 0.00 C ATOM 446 C HIS A 31 2.956 -3.802 5.658 1.00 0.00 C ATOM 447 O HIS A 31 1.983 -4.174 6.316 1.00 0.00 O ATOM 448 CB HIS A 31 3.669 -1.614 6.639 1.00 0.00 C ATOM 449 CG HIS A 31 2.227 -1.499 7.026 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.784 -1.633 8.325 1.00 0.00 N ATOM 451 CD2 HIS A 31 1.125 -1.259 6.277 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.472 -1.482 8.358 1.00 0.00 C ATOM 453 NE2 HIS A 31 0.048 -1.253 7.128 1.00 0.00 N ATOM 0 H HIS A 31 5.492 -2.130 5.042 1.00 0.00 H new ATOM 0 HA HIS A 31 4.365 -3.554 7.247 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.286 -1.228 7.450 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.855 -0.983 5.770 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.377 -1.820 9.134 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.098 -1.102 5.209 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.148 -1.536 9.240 1.00 0.00 H new ATOM 461 N LYS A 32 3.075 -4.027 4.354 1.00 0.00 N ATOM 462 CA LYS A 32 2.048 -4.740 3.603 1.00 0.00 C ATOM 463 C LYS A 32 2.325 -6.240 3.594 1.00 0.00 C ATOM 464 O LYS A 32 1.399 -7.052 3.600 1.00 0.00 O ATOM 465 CB LYS A 32 1.979 -4.214 2.168 1.00 0.00 C ATOM 466 CG LYS A 32 1.165 -2.940 2.026 1.00 0.00 C ATOM 467 CD LYS A 32 0.699 -2.733 0.594 1.00 0.00 C ATOM 468 CE LYS A 32 -0.381 -1.664 0.509 1.00 0.00 C ATOM 469 NZ LYS A 32 -0.378 -0.978 -0.813 1.00 0.00 N ATOM 0 H LYS A 32 3.873 -3.726 3.795 1.00 0.00 H new ATOM 0 HA LYS A 32 1.089 -4.568 4.092 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.991 -4.030 1.808 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.548 -4.984 1.528 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.300 -2.984 2.688 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.765 -2.087 2.341 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.547 -2.446 -0.028 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.315 -3.672 0.196 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.357 -2.119 0.680 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.228 -0.930 1.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.127 -0.257 -0.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.544 -0.523 -0.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.549 -1.675 -1.566 1.00 0.00 H new ATOM 483 N ARG A 33 3.603 -6.602 3.580 1.00 0.00 N ATOM 484 CA ARG A 33 4.001 -8.004 3.569 1.00 0.00 C ATOM 485 C ARG A 33 3.807 -8.634 4.946 1.00 0.00 C ATOM 486 O ARG A 33 3.385 -9.785 5.059 1.00 0.00 O ATOM 487 CB ARG A 33 5.462 -8.139 3.136 1.00 0.00 C ATOM 488 CG ARG A 33 6.452 -7.988 4.279 1.00 0.00 C ATOM 489 CD ARG A 33 7.863 -8.356 3.846 1.00 0.00 C ATOM 490 NE ARG A 33 8.147 -9.773 4.051 1.00 0.00 N ATOM 491 CZ ARG A 33 8.490 -10.292 5.225 1.00 0.00 C ATOM 492 NH1 ARG A 33 8.590 -9.513 6.294 1.00 0.00 N ATOM 493 NH2 ARG A 33 8.733 -11.592 5.332 1.00 0.00 N ATOM 0 H ARG A 33 4.381 -5.943 3.576 1.00 0.00 H new ATOM 0 HA ARG A 33 3.368 -8.530 2.854 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.605 -9.113 2.669 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.678 -7.387 2.377 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.438 -6.960 4.641 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.148 -8.623 5.111 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.995 -8.109 2.793 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.582 -7.758 4.406 1.00 0.00 H new ATOM 0 HE ARG A 33 8.078 -10.399 3.249 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.403 -8.513 6.216 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.853 -9.914 7.194 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.657 -12.194 4.512 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.996 -11.989 6.234 1.00 0.00 H new ATOM 507 N VAL A 34 4.119 -7.872 5.989 1.00 0.00 N ATOM 508 CA VAL A 34 3.978 -8.355 7.358 1.00 0.00 C ATOM 509 C VAL A 34 2.529 -8.712 7.668 1.00 0.00 C ATOM 510 O VAL A 34 2.256 -9.659 8.408 1.00 0.00 O ATOM 511 CB VAL A 34 4.467 -7.307 8.375 1.00 0.00 C ATOM 512 CG1 VAL A 34 5.976 -7.139 8.286 1.00 0.00 C ATOM 513 CG2 VAL A 34 3.760 -5.979 8.153 1.00 0.00 C ATOM 0 H VAL A 34 4.471 -6.918 5.913 1.00 0.00 H new ATOM 0 HA VAL A 34 4.595 -9.249 7.444 1.00 0.00 H new ATOM 0 HB VAL A 34 4.224 -7.659 9.378 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.303 -6.395 9.012 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.461 -8.091 8.499 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.247 -6.811 7.283 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.118 -5.250 8.880 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.970 -5.619 7.146 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.685 -6.114 8.274 1.00 0.00 H new ATOM 523 N HIS A 35 1.602 -7.949 7.098 1.00 0.00 N ATOM 524 CA HIS A 35 0.179 -8.186 7.314 1.00 0.00 C ATOM 525 C HIS A 35 -0.159 -9.663 7.139 1.00 0.00 C ATOM 526 O HIS A 35 -0.712 -10.296 8.040 1.00 0.00 O ATOM 527 CB HIS A 35 -0.652 -7.343 6.346 1.00 0.00 C ATOM 528 CG HIS A 35 -1.006 -5.990 6.882 1.00 0.00 C ATOM 529 ND1 HIS A 35 -1.341 -5.767 8.201 1.00 0.00 N ATOM 530 CD2 HIS A 35 -1.076 -4.785 6.269 1.00 0.00 C ATOM 531 CE1 HIS A 35 -1.602 -4.484 8.375 1.00 0.00 C ATOM 532 NE2 HIS A 35 -1.448 -3.866 7.218 1.00 0.00 N ATOM 0 H HIS A 35 1.810 -7.162 6.484 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.061 -7.895 8.337 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.098 -7.222 5.415 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.569 -7.880 6.104 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.381 -6.481 8.928 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.876 -4.584 5.227 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.892 -4.019 9.306 1.00 0.00 H new ATOM 540 N THR A 36 0.176 -10.209 5.974 1.00 0.00 N ATOM 541 CA THR A 36 -0.093 -11.610 5.680 1.00 0.00 C ATOM 542 C THR A 36 0.683 -12.527 6.619 1.00 0.00 C ATOM 543 O THR A 36 0.117 -13.440 7.219 1.00 0.00 O ATOM 544 CB THR A 36 0.270 -11.959 4.224 1.00 0.00 C ATOM 545 OG1 THR A 36 1.614 -11.553 3.944 1.00 0.00 O ATOM 546 CG2 THR A 36 -0.684 -11.282 3.252 1.00 0.00 C ATOM 0 H THR A 36 0.635 -9.701 5.218 1.00 0.00 H new ATOM 0 HA THR A 36 -1.162 -11.764 5.827 1.00 0.00 H new ATOM 0 HB THR A 36 0.184 -13.038 4.099 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.910 -10.912 4.624 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.408 -11.543 2.230 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.703 -11.616 3.450 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.626 -10.201 3.379 1.00 0.00 H new ATOM 554 N GLY A 37 1.983 -12.278 6.742 1.00 0.00 N ATOM 555 CA GLY A 37 2.815 -13.091 7.610 1.00 0.00 C ATOM 556 C GLY A 37 3.532 -14.195 6.859 1.00 0.00 C ATOM 557 O GLY A 37 3.393 -14.318 5.643 1.00 0.00 O ATOM 0 H GLY A 37 2.475 -11.528 6.256 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.550 -12.455 8.103 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.197 -13.531 8.393 1.00 0.00 H new ATOM 561 N GLU A 38 4.302 -14.999 7.586 1.00 0.00 N ATOM 562 CA GLU A 38 5.045 -16.097 6.979 1.00 0.00 C ATOM 563 C GLU A 38 4.128 -16.970 6.127 1.00 0.00 C ATOM 564 O GLU A 38 2.924 -17.049 6.373 1.00 0.00 O ATOM 565 CB GLU A 38 5.716 -16.947 8.060 1.00 0.00 C ATOM 566 CG GLU A 38 7.053 -16.396 8.526 1.00 0.00 C ATOM 567 CD GLU A 38 7.794 -17.355 9.437 1.00 0.00 C ATOM 568 OE1 GLU A 38 8.504 -18.240 8.916 1.00 0.00 O ATOM 569 OE2 GLU A 38 7.664 -17.219 10.672 1.00 0.00 O ATOM 0 H GLU A 38 4.427 -14.911 8.594 1.00 0.00 H new ATOM 0 HA GLU A 38 5.813 -15.669 6.334 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.046 -17.025 8.917 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.863 -17.957 7.677 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.673 -16.174 7.657 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.891 -15.455 9.051 1.00 0.00 H new ATOM 576 N ARG A 39 4.706 -17.622 5.123 1.00 0.00 N ATOM 577 CA ARG A 39 3.941 -18.487 4.233 1.00 0.00 C ATOM 578 C ARG A 39 4.789 -19.664 3.758 1.00 0.00 C ATOM 579 O ARG A 39 6.014 -19.569 3.682 1.00 0.00 O ATOM 580 CB ARG A 39 3.432 -17.693 3.029 1.00 0.00 C ATOM 581 CG ARG A 39 4.541 -17.081 2.190 1.00 0.00 C ATOM 582 CD ARG A 39 3.981 -16.216 1.071 1.00 0.00 C ATOM 583 NE ARG A 39 3.524 -17.016 -0.062 1.00 0.00 N ATOM 584 CZ ARG A 39 3.212 -16.501 -1.246 1.00 0.00 C ATOM 585 NH1 ARG A 39 3.308 -15.195 -1.451 1.00 0.00 N ATOM 586 NH2 ARG A 39 2.804 -17.294 -2.229 1.00 0.00 N ATOM 0 H ARG A 39 5.701 -17.568 4.906 1.00 0.00 H new ATOM 0 HA ARG A 39 3.088 -18.876 4.790 1.00 0.00 H new ATOM 0 HB2 ARG A 39 2.832 -18.349 2.399 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.773 -16.899 3.380 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.190 -16.479 2.826 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.157 -17.874 1.765 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.151 -15.621 1.453 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.747 -15.516 0.736 1.00 0.00 H new ATOM 0 HE ARG A 39 3.440 -18.025 0.063 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.622 -14.582 -0.698 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.068 -14.803 -2.361 1.00 0.00 H new ATOM 0 HH21 ARG A 39 2.730 -18.300 -2.076 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.565 -16.898 -3.138 1.00 0.00 H new ATOM 600 N SER A 40 4.128 -20.773 3.441 1.00 0.00 N ATOM 601 CA SER A 40 4.820 -21.969 2.978 1.00 0.00 C ATOM 602 C SER A 40 3.929 -22.788 2.049 1.00 0.00 C ATOM 603 O SER A 40 2.717 -22.870 2.247 1.00 0.00 O ATOM 604 CB SER A 40 5.257 -22.825 4.169 1.00 0.00 C ATOM 605 OG SER A 40 6.268 -22.175 4.920 1.00 0.00 O ATOM 0 H SER A 40 3.114 -20.867 3.497 1.00 0.00 H new ATOM 0 HA SER A 40 5.703 -21.654 2.422 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.398 -23.029 4.809 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.625 -23.787 3.814 1.00 0.00 H new ATOM 0 HG SER A 40 6.439 -21.288 4.540 1.00 0.00 H new ATOM 611 N SER A 41 4.539 -23.392 1.034 1.00 0.00 N ATOM 612 CA SER A 41 3.801 -24.201 0.071 1.00 0.00 C ATOM 613 C SER A 41 4.047 -25.688 0.310 1.00 0.00 C ATOM 614 O SER A 41 5.101 -26.218 -0.039 1.00 0.00 O ATOM 615 CB SER A 41 4.205 -23.829 -1.356 1.00 0.00 C ATOM 616 OG SER A 41 5.604 -23.960 -1.541 1.00 0.00 O ATOM 0 H SER A 41 5.542 -23.336 0.857 1.00 0.00 H new ATOM 0 HA SER A 41 2.738 -24.000 0.204 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.680 -24.470 -2.065 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.902 -22.804 -1.568 1.00 0.00 H new ATOM 0 HG SER A 41 5.921 -24.764 -1.079 1.00 0.00 H new ATOM 622 N GLY A 42 3.065 -26.356 0.908 1.00 0.00 N ATOM 623 CA GLY A 42 3.193 -27.775 1.184 1.00 0.00 C ATOM 624 C GLY A 42 4.020 -28.052 2.424 1.00 0.00 C ATOM 625 O GLY A 42 4.536 -27.139 3.069 1.00 0.00 O ATOM 0 H GLY A 42 2.183 -25.940 1.206 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.201 -28.209 1.308 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.652 -28.269 0.327 1.00 0.00 H new ATOM 629 N PRO A 43 4.155 -29.339 2.774 1.00 0.00 N ATOM 630 CA PRO A 43 4.924 -29.764 3.948 1.00 0.00 C ATOM 631 C PRO A 43 6.423 -29.555 3.765 1.00 0.00 C ATOM 632 O PRO A 43 7.115 -30.408 3.210 1.00 0.00 O ATOM 633 CB PRO A 43 4.602 -31.256 4.062 1.00 0.00 C ATOM 634 CG PRO A 43 4.237 -31.672 2.679 1.00 0.00 C ATOM 635 CD PRO A 43 3.568 -30.480 2.051 1.00 0.00 C ATOM 0 HA PRO A 43 4.663 -29.189 4.836 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.459 -31.819 4.431 1.00 0.00 H new ATOM 0 HB3 PRO A 43 3.782 -31.432 4.758 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.121 -31.966 2.114 1.00 0.00 H new ATOM 0 HG3 PRO A 43 3.568 -32.532 2.694 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.769 -30.424 0.981 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.485 -30.518 2.171 1.00 0.00 H new ATOM 643 N SER A 44 6.919 -28.416 4.237 1.00 0.00 N ATOM 644 CA SER A 44 8.336 -28.093 4.123 1.00 0.00 C ATOM 645 C SER A 44 9.070 -28.401 5.425 1.00 0.00 C ATOM 646 O SER A 44 9.229 -27.532 6.282 1.00 0.00 O ATOM 647 CB SER A 44 8.518 -26.619 3.759 1.00 0.00 C ATOM 648 OG SER A 44 7.937 -25.776 4.738 1.00 0.00 O ATOM 0 H SER A 44 6.360 -27.701 4.702 1.00 0.00 H new ATOM 0 HA SER A 44 8.761 -28.710 3.331 1.00 0.00 H new ATOM 0 HB2 SER A 44 9.580 -26.393 3.664 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.063 -26.422 2.789 1.00 0.00 H new ATOM 0 HG SER A 44 8.235 -26.056 5.629 1.00 0.00 H new ATOM 654 N SER A 45 9.515 -29.646 5.566 1.00 0.00 N ATOM 655 CA SER A 45 10.229 -30.071 6.764 1.00 0.00 C ATOM 656 C SER A 45 11.668 -30.454 6.432 1.00 0.00 C ATOM 657 O SER A 45 12.187 -31.452 6.929 1.00 0.00 O ATOM 658 CB SER A 45 9.512 -31.255 7.417 1.00 0.00 C ATOM 659 OG SER A 45 8.256 -30.863 7.942 1.00 0.00 O ATOM 0 H SER A 45 9.394 -30.377 4.866 1.00 0.00 H new ATOM 0 HA SER A 45 10.246 -29.235 7.463 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.371 -32.049 6.683 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.132 -31.664 8.215 1.00 0.00 H new ATOM 0 HG SER A 45 7.817 -31.637 8.352 1.00 0.00 H new ATOM 665 N GLY A 46 12.308 -29.651 5.587 1.00 0.00 N ATOM 666 CA GLY A 46 13.681 -29.921 5.202 1.00 0.00 C ATOM 667 C GLY A 46 14.421 -28.668 4.778 1.00 0.00 C ATOM 668 O GLY A 46 14.105 -28.113 3.726 1.00 0.00 O ATOM 0 H GLY A 46 11.900 -28.818 5.162 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.205 -30.384 6.038 1.00 0.00 H new ATOM 0 HA3 GLY A 46 13.691 -30.640 4.383 1.00 0.00 H new TER 672 GLY A 46 HETATM 673 ZN ZN A 201 -1.870 -2.043 6.837 1.00 0.00 ZN