USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 289 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 24 THR OG1 : rot 111:sc= 0.383 USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0.264 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 66:sc= 0.0537 USER MOD Single : A 6 SER OG : rot 45:sc= 0.658 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= -1.49 (180deg=-2.01!) USER MOD Single : A 14 LYS NZ :NH3+ -171:sc= -0.804 (180deg=-0.926) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.637 X(o=-0.64,f=-0.89) USER MOD Single : A 27 GLN : amide:sc= -0.0806 K(o=-0.081,f=-1.7!) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 74:sc= 0.175 USER MOD Single : A 32 GLN : amide:sc=-0.000448 K(o=-0.00045,f=-0.9) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 35:sc= 0.782 USER MOD Single : A 39 LYS NZ :NH3+ -130:sc= -0.395 (180deg=-2.31) 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 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.061 -15.531 -16.157 1.00 0.00 N ATOM 2 CA GLY A 1 7.575 -16.741 -15.543 1.00 0.00 C ATOM 3 C GLY A 1 7.171 -16.870 -14.087 1.00 0.00 C ATOM 4 O GLY A 1 8.023 -17.008 -13.210 1.00 0.00 O ATOM 0 H1 GLY A 1 7.365 -15.490 -17.151 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.022 -15.533 -16.112 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.427 -14.701 -15.649 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.212 -17.608 -16.096 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.662 -16.749 -15.617 1.00 0.00 H new ATOM 8 N SER A 2 5.868 -16.822 -13.830 1.00 0.00 N ATOM 9 CA SER A 2 5.353 -16.929 -12.470 1.00 0.00 C ATOM 10 C SER A 2 6.213 -17.874 -11.636 1.00 0.00 C ATOM 11 O SER A 2 6.690 -18.896 -12.130 1.00 0.00 O ATOM 12 CB SER A 2 3.905 -17.421 -12.488 1.00 0.00 C ATOM 13 OG SER A 2 3.365 -17.466 -11.178 1.00 0.00 O ATOM 0 H SER A 2 5.150 -16.710 -14.545 1.00 0.00 H new ATOM 0 HA SER A 2 5.387 -15.939 -12.016 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.301 -16.761 -13.111 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.860 -18.413 -12.937 1.00 0.00 H new ATOM 0 HG SER A 2 2.438 -17.782 -11.217 1.00 0.00 H new ATOM 19 N SER A 3 6.407 -17.524 -10.369 1.00 0.00 N ATOM 20 CA SER A 3 7.213 -18.338 -9.466 1.00 0.00 C ATOM 21 C SER A 3 6.358 -19.401 -8.783 1.00 0.00 C ATOM 22 O SER A 3 6.717 -20.577 -8.751 1.00 0.00 O ATOM 23 CB SER A 3 7.886 -17.455 -8.413 1.00 0.00 C ATOM 24 OG SER A 3 9.118 -16.941 -8.890 1.00 0.00 O ATOM 0 H SER A 3 6.017 -16.683 -9.944 1.00 0.00 H new ATOM 0 HA SER A 3 7.981 -18.838 -10.056 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.223 -16.631 -8.147 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.057 -18.033 -7.505 1.00 0.00 H new ATOM 0 HG SER A 3 9.527 -16.379 -8.199 1.00 0.00 H new ATOM 30 N GLY A 4 5.222 -18.976 -8.237 1.00 0.00 N ATOM 31 CA GLY A 4 4.332 -19.903 -7.562 1.00 0.00 C ATOM 32 C GLY A 4 5.083 -20.951 -6.765 1.00 0.00 C ATOM 33 O GLY A 4 4.940 -22.149 -7.012 1.00 0.00 O ATOM 0 H GLY A 4 4.903 -18.007 -8.250 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.672 -19.348 -6.895 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.699 -20.396 -8.299 1.00 0.00 H new ATOM 37 N SER A 5 5.887 -20.501 -5.807 1.00 0.00 N ATOM 38 CA SER A 5 6.667 -21.409 -4.975 1.00 0.00 C ATOM 39 C SER A 5 6.527 -21.049 -3.499 1.00 0.00 C ATOM 40 O SER A 5 6.297 -21.917 -2.656 1.00 0.00 O ATOM 41 CB SER A 5 8.141 -21.369 -5.383 1.00 0.00 C ATOM 42 OG SER A 5 8.382 -22.200 -6.505 1.00 0.00 O ATOM 0 H SER A 5 6.015 -19.513 -5.588 1.00 0.00 H new ATOM 0 HA SER A 5 6.283 -22.418 -5.123 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.429 -20.344 -5.617 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.762 -21.692 -4.547 1.00 0.00 H new ATOM 0 HG SER A 5 7.914 -21.839 -7.286 1.00 0.00 H new ATOM 48 N SER A 6 6.666 -19.763 -3.194 1.00 0.00 N ATOM 49 CA SER A 6 6.559 -19.288 -1.819 1.00 0.00 C ATOM 50 C SER A 6 5.125 -18.880 -1.496 1.00 0.00 C ATOM 51 O SER A 6 4.720 -17.745 -1.740 1.00 0.00 O ATOM 52 CB SER A 6 7.501 -18.104 -1.592 1.00 0.00 C ATOM 53 OG SER A 6 7.239 -17.059 -2.513 1.00 0.00 O ATOM 0 H SER A 6 6.853 -19.031 -3.880 1.00 0.00 H new ATOM 0 HA SER A 6 6.845 -20.104 -1.155 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.385 -17.733 -0.574 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.535 -18.433 -1.695 1.00 0.00 H new ATOM 0 HG SER A 6 6.272 -16.918 -2.581 1.00 0.00 H new ATOM 59 N GLY A 7 4.360 -19.818 -0.944 1.00 0.00 N ATOM 60 CA GLY A 7 2.979 -19.538 -0.596 1.00 0.00 C ATOM 61 C GLY A 7 2.848 -18.377 0.370 1.00 0.00 C ATOM 62 O GLY A 7 3.107 -18.522 1.565 1.00 0.00 O ATOM 0 H GLY A 7 4.672 -20.766 -0.732 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.417 -19.317 -1.503 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.532 -20.428 -0.153 1.00 0.00 H new ATOM 66 N SER A 8 2.447 -17.221 -0.149 1.00 0.00 N ATOM 67 CA SER A 8 2.288 -16.028 0.675 1.00 0.00 C ATOM 68 C SER A 8 0.934 -15.371 0.423 1.00 0.00 C ATOM 69 O SER A 8 0.338 -15.539 -0.639 1.00 0.00 O ATOM 70 CB SER A 8 3.412 -15.031 0.389 1.00 0.00 C ATOM 71 OG SER A 8 4.551 -15.304 1.187 1.00 0.00 O ATOM 0 H SER A 8 2.226 -17.085 -1.136 1.00 0.00 H new ATOM 0 HA SER A 8 2.338 -16.330 1.721 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.683 -15.077 -0.666 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.062 -14.017 0.584 1.00 0.00 H new ATOM 0 HG SER A 8 5.256 -14.654 0.984 1.00 0.00 H new ATOM 77 N GLY A 9 0.454 -14.621 1.411 1.00 0.00 N ATOM 78 CA GLY A 9 -0.825 -13.950 1.278 1.00 0.00 C ATOM 79 C GLY A 9 -0.832 -12.930 0.157 1.00 0.00 C ATOM 80 O GLY A 9 -0.294 -11.833 0.304 1.00 0.00 O ATOM 0 H GLY A 9 0.929 -14.467 2.301 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.603 -14.691 1.095 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.071 -13.454 2.217 1.00 0.00 H new ATOM 84 N GLU A 10 -1.440 -13.294 -0.968 1.00 0.00 N ATOM 85 CA GLU A 10 -1.511 -12.403 -2.120 1.00 0.00 C ATOM 86 C GLU A 10 -2.529 -11.291 -1.886 1.00 0.00 C ATOM 87 O GLU A 10 -3.306 -11.335 -0.932 1.00 0.00 O ATOM 88 CB GLU A 10 -1.879 -13.189 -3.380 1.00 0.00 C ATOM 89 CG GLU A 10 -1.341 -12.574 -4.661 1.00 0.00 C ATOM 90 CD GLU A 10 -1.447 -13.511 -5.848 1.00 0.00 C ATOM 91 OE1 GLU A 10 -1.277 -14.734 -5.655 1.00 0.00 O ATOM 92 OE2 GLU A 10 -1.700 -13.024 -6.969 1.00 0.00 O ATOM 0 H GLU A 10 -1.890 -14.199 -1.106 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.529 -11.950 -2.257 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.498 -14.206 -3.288 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.964 -13.260 -3.449 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.889 -11.657 -4.877 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.297 -12.295 -4.515 1.00 0.00 H new ATOM 99 N LYS A 11 -2.519 -10.293 -2.763 1.00 0.00 N ATOM 100 CA LYS A 11 -3.441 -9.169 -2.654 1.00 0.00 C ATOM 101 C LYS A 11 -3.792 -8.617 -4.032 1.00 0.00 C ATOM 102 O LYS A 11 -3.092 -8.852 -5.018 1.00 0.00 O ATOM 103 CB LYS A 11 -2.830 -8.063 -1.791 1.00 0.00 C ATOM 104 CG LYS A 11 -3.136 -8.207 -0.310 1.00 0.00 C ATOM 105 CD LYS A 11 -2.278 -7.276 0.530 1.00 0.00 C ATOM 106 CE LYS A 11 -2.607 -7.400 2.010 1.00 0.00 C ATOM 107 NZ LYS A 11 -1.855 -6.410 2.830 1.00 0.00 N ATOM 0 H LYS A 11 -1.882 -10.240 -3.558 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.356 -9.527 -2.181 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.749 -8.060 -1.931 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.199 -7.098 -2.137 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.190 -7.991 -0.133 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.965 -9.238 -0.001 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.225 -7.506 0.370 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.432 -6.247 0.207 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.677 -7.256 2.157 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.371 -8.408 2.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.249 -6.385 3.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.853 -6.685 2.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.937 -5.468 2.398 1.00 0.00 H new ATOM 121 N PRO A 12 -4.900 -7.865 -4.105 1.00 0.00 N ATOM 122 CA PRO A 12 -5.366 -7.262 -5.358 1.00 0.00 C ATOM 123 C PRO A 12 -4.453 -6.139 -5.836 1.00 0.00 C ATOM 124 O PRO A 12 -4.533 -5.709 -6.987 1.00 0.00 O ATOM 125 CB PRO A 12 -6.747 -6.711 -4.993 1.00 0.00 C ATOM 126 CG PRO A 12 -6.685 -6.475 -3.523 1.00 0.00 C ATOM 127 CD PRO A 12 -5.781 -7.543 -2.971 1.00 0.00 C ATOM 0 HA PRO A 12 -5.381 -7.982 -6.176 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.961 -5.789 -5.533 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.536 -7.419 -5.247 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.295 -5.481 -3.303 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.677 -6.534 -3.076 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.215 -7.185 -2.111 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.345 -8.415 -2.640 1.00 0.00 H new ATOM 135 N PHE A 13 -3.587 -5.667 -4.946 1.00 0.00 N ATOM 136 CA PHE A 13 -2.658 -4.593 -5.278 1.00 0.00 C ATOM 137 C PHE A 13 -1.450 -4.611 -4.347 1.00 0.00 C ATOM 138 O PHE A 13 -1.564 -4.314 -3.157 1.00 0.00 O ATOM 139 CB PHE A 13 -3.363 -3.237 -5.193 1.00 0.00 C ATOM 140 CG PHE A 13 -4.520 -3.102 -6.140 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.749 -3.668 -5.838 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.380 -2.409 -7.331 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.815 -3.545 -6.709 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.444 -2.283 -8.205 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.663 -2.851 -7.893 1.00 0.00 C ATOM 0 H PHE A 13 -3.509 -6.011 -3.989 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.309 -4.750 -6.299 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.718 -3.085 -4.174 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.641 -2.447 -5.400 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.875 -4.211 -4.913 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.429 -1.962 -7.580 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.767 -3.992 -6.464 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.322 -1.741 -9.131 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.496 -2.753 -8.573 1.00 0.00 H new ATOM 155 N LYS A 14 -0.292 -4.962 -4.896 1.00 0.00 N ATOM 156 CA LYS A 14 0.939 -5.019 -4.117 1.00 0.00 C ATOM 157 C LYS A 14 2.049 -4.223 -4.795 1.00 0.00 C ATOM 158 O LYS A 14 1.993 -3.958 -5.996 1.00 0.00 O ATOM 159 CB LYS A 14 1.381 -6.472 -3.928 1.00 0.00 C ATOM 160 CG LYS A 14 1.330 -7.294 -5.205 1.00 0.00 C ATOM 161 CD LYS A 14 1.715 -8.742 -4.952 1.00 0.00 C ATOM 162 CE LYS A 14 3.211 -8.958 -5.116 1.00 0.00 C ATOM 163 NZ LYS A 14 3.942 -8.777 -3.831 1.00 0.00 N ATOM 0 H LYS A 14 -0.180 -5.212 -5.879 1.00 0.00 H new ATOM 0 HA LYS A 14 0.742 -4.576 -3.141 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.399 -6.486 -3.537 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.745 -6.942 -3.178 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.325 -7.252 -5.626 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.004 -6.861 -5.944 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.413 -9.029 -3.945 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.175 -9.389 -5.643 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.393 -9.962 -5.499 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.600 -8.259 -5.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.966 -8.781 -4.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.670 -7.870 -3.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.701 -9.553 -3.182 1.00 0.00 H new ATOM 177 N CYS A 15 3.059 -3.845 -4.019 1.00 0.00 N ATOM 178 CA CYS A 15 4.184 -3.080 -4.544 1.00 0.00 C ATOM 179 C CYS A 15 5.015 -3.926 -5.504 1.00 0.00 C ATOM 180 O CYS A 15 5.100 -5.145 -5.358 1.00 0.00 O ATOM 181 CB CYS A 15 5.064 -2.576 -3.398 1.00 0.00 C ATOM 182 SG CYS A 15 6.395 -1.448 -3.925 1.00 0.00 S ATOM 0 H CYS A 15 3.122 -4.056 -3.023 1.00 0.00 H new ATOM 0 HA CYS A 15 3.787 -2.225 -5.091 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.436 -2.064 -2.669 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.508 -3.433 -2.891 1.00 0.00 H new ATOM 187 N GLU A 16 5.627 -3.269 -6.485 1.00 0.00 N ATOM 188 CA GLU A 16 6.451 -3.961 -7.469 1.00 0.00 C ATOM 189 C GLU A 16 7.910 -4.004 -7.022 1.00 0.00 C ATOM 190 O GLU A 16 8.675 -4.868 -7.450 1.00 0.00 O ATOM 191 CB GLU A 16 6.344 -3.273 -8.831 1.00 0.00 C ATOM 192 CG GLU A 16 7.397 -2.201 -9.057 1.00 0.00 C ATOM 193 CD GLU A 16 7.354 -1.627 -10.460 1.00 0.00 C ATOM 194 OE1 GLU A 16 6.312 -1.780 -11.131 1.00 0.00 O ATOM 195 OE2 GLU A 16 8.362 -1.026 -10.887 1.00 0.00 O ATOM 0 H GLU A 16 5.568 -2.260 -6.619 1.00 0.00 H new ATOM 0 HA GLU A 16 6.085 -4.984 -7.557 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.429 -4.025 -9.616 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.355 -2.824 -8.925 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.252 -1.397 -8.335 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.385 -2.623 -8.871 1.00 0.00 H new ATOM 202 N GLU A 17 8.287 -3.065 -6.160 1.00 0.00 N ATOM 203 CA GLU A 17 9.654 -2.996 -5.657 1.00 0.00 C ATOM 204 C GLU A 17 9.927 -4.123 -4.666 1.00 0.00 C ATOM 205 O GLU A 17 10.791 -4.970 -4.894 1.00 0.00 O ATOM 206 CB GLU A 17 9.907 -1.642 -4.990 1.00 0.00 C ATOM 207 CG GLU A 17 10.097 -0.503 -5.977 1.00 0.00 C ATOM 208 CD GLU A 17 8.784 0.128 -6.399 1.00 0.00 C ATOM 209 OE1 GLU A 17 7.913 0.327 -5.526 1.00 0.00 O ATOM 210 OE2 GLU A 17 8.628 0.423 -7.602 1.00 0.00 O ATOM 0 H GLU A 17 7.666 -2.342 -5.796 1.00 0.00 H new ATOM 0 HA GLU A 17 10.332 -3.109 -6.503 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.068 -1.407 -4.334 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.793 -1.717 -4.360 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.734 0.259 -5.529 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.617 -0.875 -6.860 1.00 0.00 H new ATOM 217 N CYS A 18 9.185 -4.126 -3.563 1.00 0.00 N ATOM 218 CA CYS A 18 9.346 -5.147 -2.535 1.00 0.00 C ATOM 219 C CYS A 18 8.217 -6.172 -2.605 1.00 0.00 C ATOM 220 O CYS A 18 8.461 -7.376 -2.666 1.00 0.00 O ATOM 221 CB CYS A 18 9.380 -4.503 -1.148 1.00 0.00 C ATOM 222 SG CYS A 18 8.017 -3.335 -0.837 1.00 0.00 S ATOM 0 H CYS A 18 8.466 -3.432 -3.359 1.00 0.00 H new ATOM 0 HA CYS A 18 10.291 -5.661 -2.713 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.350 -5.289 -0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.328 -3.979 -1.025 1.00 0.00 H new ATOM 227 N GLY A 19 6.980 -5.684 -2.595 1.00 0.00 N ATOM 228 CA GLY A 19 5.833 -6.569 -2.657 1.00 0.00 C ATOM 229 C GLY A 19 4.843 -6.316 -1.537 1.00 0.00 C ATOM 230 O GLY A 19 4.055 -7.193 -1.184 1.00 0.00 O ATOM 0 H GLY A 19 6.753 -4.691 -2.545 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.332 -6.442 -3.616 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.173 -7.603 -2.610 1.00 0.00 H new ATOM 234 N LYS A 20 4.883 -5.112 -0.976 1.00 0.00 N ATOM 235 CA LYS A 20 3.983 -4.744 0.111 1.00 0.00 C ATOM 236 C LYS A 20 2.536 -5.069 -0.247 1.00 0.00 C ATOM 237 O LYS A 20 2.194 -5.212 -1.419 1.00 0.00 O ATOM 238 CB LYS A 20 4.119 -3.253 0.430 1.00 0.00 C ATOM 239 CG LYS A 20 3.773 -2.905 1.867 1.00 0.00 C ATOM 240 CD LYS A 20 4.441 -1.613 2.304 1.00 0.00 C ATOM 241 CE LYS A 20 3.710 -0.975 3.476 1.00 0.00 C ATOM 242 NZ LYS A 20 3.851 -1.780 4.721 1.00 0.00 N ATOM 0 H LYS A 20 5.529 -4.374 -1.256 1.00 0.00 H new ATOM 0 HA LYS A 20 4.260 -5.324 0.991 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.142 -2.938 0.225 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.471 -2.686 -0.238 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.692 -2.809 1.969 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.084 -3.717 2.524 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.475 -1.814 2.585 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.468 -0.915 1.467 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.101 0.028 3.646 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.653 -0.868 3.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.339 -1.313 5.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.455 -2.729 4.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.858 -1.861 4.970 1.00 0.00 H new ATOM 256 N GLY A 21 1.691 -5.183 0.773 1.00 0.00 N ATOM 257 CA GLY A 21 0.290 -5.488 0.545 1.00 0.00 C ATOM 258 C GLY A 21 -0.594 -4.261 0.643 1.00 0.00 C ATOM 259 O GLY A 21 -0.380 -3.399 1.495 1.00 0.00 O ATOM 0 H GLY A 21 1.951 -5.070 1.753 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.175 -5.937 -0.442 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.040 -6.229 1.273 1.00 0.00 H new ATOM 263 N PHE A 22 -1.591 -4.181 -0.232 1.00 0.00 N ATOM 264 CA PHE A 22 -2.510 -3.049 -0.242 1.00 0.00 C ATOM 265 C PHE A 22 -3.899 -3.479 -0.705 1.00 0.00 C ATOM 266 O PHE A 22 -4.116 -4.639 -1.057 1.00 0.00 O ATOM 267 CB PHE A 22 -1.977 -1.940 -1.153 1.00 0.00 C ATOM 268 CG PHE A 22 -0.572 -1.522 -0.829 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.304 -0.753 0.292 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.482 -1.898 -1.646 1.00 0.00 C ATOM 271 CE1 PHE A 22 0.989 -0.368 0.593 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.777 -1.516 -1.350 1.00 0.00 C ATOM 273 CZ PHE A 22 2.031 -0.749 -0.230 1.00 0.00 C ATOM 0 H PHE A 22 -1.783 -4.887 -0.943 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.588 -2.668 0.776 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.017 -2.280 -2.188 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.632 -1.072 -1.077 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.115 -0.451 0.938 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.290 -2.496 -2.524 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.184 0.230 1.471 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.590 -1.817 -1.994 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.042 -0.448 0.002 1.00 0.00 H new ATOM 283 N TYR A 23 -4.835 -2.537 -0.702 1.00 0.00 N ATOM 284 CA TYR A 23 -6.204 -2.819 -1.118 1.00 0.00 C ATOM 285 C TYR A 23 -6.673 -1.811 -2.164 1.00 0.00 C ATOM 286 O TYR A 23 -7.497 -2.128 -3.023 1.00 0.00 O ATOM 287 CB TYR A 23 -7.142 -2.793 0.089 1.00 0.00 C ATOM 288 CG TYR A 23 -6.788 -3.807 1.153 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.479 -5.119 0.815 1.00 0.00 C ATOM 290 CD2 TYR A 23 -6.764 -3.454 2.497 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.156 -6.049 1.784 1.00 0.00 C ATOM 292 CE2 TYR A 23 -6.440 -4.377 3.472 1.00 0.00 C ATOM 293 CZ TYR A 23 -6.137 -5.673 3.111 1.00 0.00 C ATOM 294 OH TYR A 23 -5.816 -6.596 4.079 1.00 0.00 O ATOM 0 H TYR A 23 -4.671 -1.572 -0.416 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.225 -3.814 -1.563 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.126 -1.796 0.529 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.162 -2.975 -0.250 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.492 -5.417 -0.223 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.003 -2.441 2.784 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.920 -7.065 1.504 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.424 -4.085 4.512 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.848 -6.170 4.961 1.00 0.00 H new ATOM 304 N THR A 24 -6.143 -0.595 -2.084 1.00 0.00 N ATOM 305 CA THR A 24 -6.506 0.460 -3.021 1.00 0.00 C ATOM 306 C THR A 24 -5.276 1.014 -3.730 1.00 0.00 C ATOM 307 O THR A 24 -4.259 1.298 -3.098 1.00 0.00 O ATOM 308 CB THR A 24 -7.238 1.615 -2.311 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.432 2.123 -1.242 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.579 1.149 -1.763 1.00 0.00 C ATOM 0 H THR A 24 -5.460 -0.316 -1.379 1.00 0.00 H new ATOM 0 HA THR A 24 -7.175 0.012 -3.756 1.00 0.00 H new ATOM 0 HB THR A 24 -7.415 2.406 -3.040 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.123 3.026 -1.466 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.078 1.981 -1.266 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.202 0.790 -2.582 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.419 0.342 -1.048 1.00 0.00 H new ATOM 318 N ASN A 25 -5.375 1.165 -5.047 1.00 0.00 N ATOM 319 CA ASN A 25 -4.269 1.685 -5.842 1.00 0.00 C ATOM 320 C ASN A 25 -3.571 2.833 -5.118 1.00 0.00 C ATOM 321 O ASN A 25 -2.343 2.890 -5.061 1.00 0.00 O ATOM 322 CB ASN A 25 -4.773 2.159 -7.206 1.00 0.00 C ATOM 323 CG ASN A 25 -5.775 3.291 -7.091 1.00 0.00 C ATOM 324 OD1 ASN A 25 -6.938 3.073 -6.749 1.00 0.00 O ATOM 325 ND2 ASN A 25 -5.329 4.509 -7.377 1.00 0.00 N ATOM 0 H ASN A 25 -6.210 0.935 -5.586 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.549 0.880 -5.988 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.926 2.487 -7.809 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.233 1.322 -7.731 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.958 5.310 -7.317 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.357 4.644 -7.656 1.00 0.00 H new ATOM 332 N SER A 26 -4.364 3.746 -4.566 1.00 0.00 N ATOM 333 CA SER A 26 -3.824 4.895 -3.848 1.00 0.00 C ATOM 334 C SER A 26 -2.810 4.451 -2.798 1.00 0.00 C ATOM 335 O SER A 26 -1.679 4.935 -2.770 1.00 0.00 O ATOM 336 CB SER A 26 -4.952 5.684 -3.183 1.00 0.00 C ATOM 337 OG SER A 26 -5.719 4.855 -2.327 1.00 0.00 O ATOM 0 H SER A 26 -5.383 3.712 -4.602 1.00 0.00 H new ATOM 0 HA SER A 26 -3.318 5.537 -4.568 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.533 6.513 -2.612 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.597 6.118 -3.948 1.00 0.00 H new ATOM 0 HG SER A 26 -6.433 5.384 -1.913 1.00 0.00 H new ATOM 343 N GLN A 27 -3.225 3.528 -1.937 1.00 0.00 N ATOM 344 CA GLN A 27 -2.354 3.019 -0.884 1.00 0.00 C ATOM 345 C GLN A 27 -1.072 2.438 -1.472 1.00 0.00 C ATOM 346 O GLN A 27 0.028 2.747 -1.013 1.00 0.00 O ATOM 347 CB GLN A 27 -3.081 1.954 -0.062 1.00 0.00 C ATOM 348 CG GLN A 27 -3.935 2.527 1.057 1.00 0.00 C ATOM 349 CD GLN A 27 -4.260 1.503 2.127 1.00 0.00 C ATOM 350 OE1 GLN A 27 -3.653 0.433 2.183 1.00 0.00 O ATOM 351 NE2 GLN A 27 -5.222 1.826 2.983 1.00 0.00 N ATOM 0 H GLN A 27 -4.159 3.117 -1.948 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.089 3.851 -0.232 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.714 1.364 -0.725 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.346 1.273 0.366 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.413 3.369 1.512 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.863 2.916 0.638 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.699 2.724 2.899 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.484 1.176 3.724 1.00 0.00 H new ATOM 360 N CYS A 28 -1.222 1.596 -2.488 1.00 0.00 N ATOM 361 CA CYS A 28 -0.076 0.970 -3.138 1.00 0.00 C ATOM 362 C CYS A 28 0.937 2.020 -3.582 1.00 0.00 C ATOM 363 O CYS A 28 2.140 1.869 -3.362 1.00 0.00 O ATOM 364 CB CYS A 28 -0.534 0.144 -4.341 1.00 0.00 C ATOM 365 SG CYS A 28 0.819 -0.484 -5.362 1.00 0.00 S ATOM 0 H CYS A 28 -2.126 1.331 -2.880 1.00 0.00 H new ATOM 0 HA CYS A 28 0.405 0.310 -2.416 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.128 -0.698 -3.985 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.189 0.757 -4.961 1.00 0.00 H new ATOM 0 HG CYS A 28 0.332 -1.171 -6.353 1.00 0.00 H new ATOM 371 N TYR A 29 0.445 3.082 -4.209 1.00 0.00 N ATOM 372 CA TYR A 29 1.307 4.155 -4.688 1.00 0.00 C ATOM 373 C TYR A 29 1.951 4.898 -3.521 1.00 0.00 C ATOM 374 O TYR A 29 3.174 5.021 -3.447 1.00 0.00 O ATOM 375 CB TYR A 29 0.509 5.133 -5.551 1.00 0.00 C ATOM 376 CG TYR A 29 1.370 6.138 -6.282 1.00 0.00 C ATOM 377 CD1 TYR A 29 1.943 5.829 -7.509 1.00 0.00 C ATOM 378 CD2 TYR A 29 1.611 7.397 -5.745 1.00 0.00 C ATOM 379 CE1 TYR A 29 2.731 6.744 -8.181 1.00 0.00 C ATOM 380 CE2 TYR A 29 2.397 8.318 -6.409 1.00 0.00 C ATOM 381 CZ TYR A 29 2.954 7.987 -7.627 1.00 0.00 C ATOM 382 OH TYR A 29 3.739 8.902 -8.291 1.00 0.00 O ATOM 0 H TYR A 29 -0.547 3.223 -4.398 1.00 0.00 H new ATOM 0 HA TYR A 29 2.097 3.709 -5.292 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.074 4.569 -6.279 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.200 5.667 -4.919 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.770 4.856 -7.946 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.176 7.660 -4.792 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.169 6.487 -9.134 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.575 9.292 -5.977 1.00 0.00 H new ATOM 0 HH TYR A 29 3.795 9.727 -7.766 1.00 0.00 H new ATOM 392 N SER A 30 1.118 5.393 -2.611 1.00 0.00 N ATOM 393 CA SER A 30 1.604 6.127 -1.448 1.00 0.00 C ATOM 394 C SER A 30 2.890 5.505 -0.912 1.00 0.00 C ATOM 395 O SER A 30 3.727 6.191 -0.324 1.00 0.00 O ATOM 396 CB SER A 30 0.539 6.150 -0.351 1.00 0.00 C ATOM 397 OG SER A 30 -0.555 6.972 -0.719 1.00 0.00 O ATOM 0 H SER A 30 0.103 5.299 -2.657 1.00 0.00 H new ATOM 0 HA SER A 30 1.817 7.150 -1.758 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.188 5.136 -0.160 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.977 6.516 0.578 1.00 0.00 H new ATOM 0 HG SER A 30 -1.092 6.516 -1.401 1.00 0.00 H new ATOM 403 N HIS A 31 3.040 4.200 -1.118 1.00 0.00 N ATOM 404 CA HIS A 31 4.224 3.484 -0.656 1.00 0.00 C ATOM 405 C HIS A 31 5.285 3.426 -1.751 1.00 0.00 C ATOM 406 O HIS A 31 6.461 3.689 -1.502 1.00 0.00 O ATOM 407 CB HIS A 31 3.850 2.069 -0.216 1.00 0.00 C ATOM 408 CG HIS A 31 5.003 1.113 -0.231 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.783 0.857 0.876 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.505 0.347 -1.228 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.717 -0.023 0.561 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.569 -0.349 -0.711 1.00 0.00 N ATOM 0 H HIS A 31 2.357 3.617 -1.602 1.00 0.00 H new ATOM 0 HA HIS A 31 4.636 4.024 0.196 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.434 2.108 0.791 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.065 1.689 -0.870 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.659 1.281 1.795 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.137 0.294 -2.242 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.472 -0.410 1.229 1.00 0.00 H new ATOM 420 N GLN A 32 4.861 3.078 -2.962 1.00 0.00 N ATOM 421 CA GLN A 32 5.776 2.983 -4.093 1.00 0.00 C ATOM 422 C GLN A 32 6.638 4.237 -4.202 1.00 0.00 C ATOM 423 O GLN A 32 7.862 4.152 -4.313 1.00 0.00 O ATOM 424 CB GLN A 32 4.995 2.773 -5.392 1.00 0.00 C ATOM 425 CG GLN A 32 4.765 1.310 -5.733 1.00 0.00 C ATOM 426 CD GLN A 32 4.050 1.125 -7.057 1.00 0.00 C ATOM 427 OE1 GLN A 32 3.786 2.092 -7.773 1.00 0.00 O ATOM 428 NE2 GLN A 32 3.734 -0.120 -7.391 1.00 0.00 N ATOM 0 H GLN A 32 3.890 2.857 -3.185 1.00 0.00 H new ATOM 0 HA GLN A 32 6.430 2.127 -3.928 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.031 3.275 -5.312 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.534 3.248 -6.211 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.724 0.794 -5.767 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.180 0.844 -4.940 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.972 -0.891 -6.767 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.253 -0.305 -8.271 1.00 0.00 H new ATOM 437 N ARG A 33 5.993 5.398 -4.169 1.00 0.00 N ATOM 438 CA ARG A 33 6.701 6.669 -4.265 1.00 0.00 C ATOM 439 C ARG A 33 7.925 6.680 -3.354 1.00 0.00 C ATOM 440 O ARG A 33 8.950 7.276 -3.681 1.00 0.00 O ATOM 441 CB ARG A 33 5.769 7.825 -3.900 1.00 0.00 C ATOM 442 CG ARG A 33 5.228 7.747 -2.482 1.00 0.00 C ATOM 443 CD ARG A 33 3.948 8.554 -2.329 1.00 0.00 C ATOM 444 NE ARG A 33 4.212 9.989 -2.251 1.00 0.00 N ATOM 445 CZ ARG A 33 3.268 10.900 -2.045 1.00 0.00 C ATOM 446 NH1 ARG A 33 2.004 10.527 -1.895 1.00 0.00 N ATOM 447 NH2 ARG A 33 3.587 12.186 -1.986 1.00 0.00 N ATOM 0 H ARG A 33 4.981 5.485 -4.076 1.00 0.00 H new ATOM 0 HA ARG A 33 7.036 6.793 -5.295 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.305 8.766 -4.024 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.932 7.841 -4.599 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.037 6.706 -2.221 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.979 8.118 -1.784 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.289 8.352 -3.173 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.422 8.233 -1.430 1.00 0.00 H new ATOM 0 HE ARG A 33 5.174 10.309 -2.361 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.755 9.539 -1.938 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.281 11.228 -1.737 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.558 12.476 -2.099 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.861 12.885 -1.828 1.00 0.00 H new ATOM 461 N SER A 34 7.808 6.017 -2.207 1.00 0.00 N ATOM 462 CA SER A 34 8.902 5.954 -1.246 1.00 0.00 C ATOM 463 C SER A 34 10.145 5.332 -1.877 1.00 0.00 C ATOM 464 O SER A 34 11.247 5.868 -1.763 1.00 0.00 O ATOM 465 CB SER A 34 8.483 5.147 -0.016 1.00 0.00 C ATOM 466 OG SER A 34 9.512 5.129 0.958 1.00 0.00 O ATOM 0 H SER A 34 6.966 5.516 -1.921 1.00 0.00 H new ATOM 0 HA SER A 34 9.142 6.972 -0.939 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.579 5.577 0.414 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.241 4.126 -0.312 1.00 0.00 H new ATOM 0 HG SER A 34 9.218 4.608 1.734 1.00 0.00 H new ATOM 472 N HIS A 35 9.957 4.196 -2.542 1.00 0.00 N ATOM 473 CA HIS A 35 11.062 3.500 -3.192 1.00 0.00 C ATOM 474 C HIS A 35 11.876 4.459 -4.055 1.00 0.00 C ATOM 475 O HIS A 35 11.319 5.238 -4.829 1.00 0.00 O ATOM 476 CB HIS A 35 10.534 2.348 -4.047 1.00 0.00 C ATOM 477 CG HIS A 35 10.289 1.090 -3.273 1.00 0.00 C ATOM 478 ND1 HIS A 35 11.306 0.320 -2.748 1.00 0.00 N ATOM 479 CD2 HIS A 35 9.135 0.469 -2.934 1.00 0.00 C ATOM 480 CE1 HIS A 35 10.787 -0.721 -2.121 1.00 0.00 C ATOM 481 NE2 HIS A 35 9.472 -0.654 -2.218 1.00 0.00 N ATOM 0 H HIS A 35 9.051 3.739 -2.645 1.00 0.00 H new ATOM 0 HA HIS A 35 11.713 3.098 -2.416 1.00 0.00 H new ATOM 0 HB2 HIS A 35 9.604 2.658 -4.525 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.248 2.141 -4.844 1.00 0.00 H new ATOM 0 HD1 HIS A 35 12.302 0.522 -2.831 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.135 0.796 -3.180 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.344 -1.495 -1.615 1.00 0.00 H new ATOM 489 N SER A 36 13.196 4.397 -3.917 1.00 0.00 N ATOM 490 CA SER A 36 14.086 5.263 -4.681 1.00 0.00 C ATOM 491 C SER A 36 15.544 4.868 -4.467 1.00 0.00 C ATOM 492 O SER A 36 16.079 4.995 -3.366 1.00 0.00 O ATOM 493 CB SER A 36 13.878 6.725 -4.280 1.00 0.00 C ATOM 494 OG SER A 36 14.246 6.940 -2.929 1.00 0.00 O ATOM 0 H SER A 36 13.673 3.756 -3.283 1.00 0.00 H new ATOM 0 HA SER A 36 13.847 5.146 -5.738 1.00 0.00 H new ATOM 0 HB2 SER A 36 14.470 7.371 -4.929 1.00 0.00 H new ATOM 0 HB3 SER A 36 12.833 7.000 -4.424 1.00 0.00 H new ATOM 0 HG SER A 36 15.010 6.369 -2.703 1.00 0.00 H new ATOM 500 N GLY A 37 16.183 4.388 -5.530 1.00 0.00 N ATOM 501 CA GLY A 37 17.573 3.981 -5.439 1.00 0.00 C ATOM 502 C GLY A 37 18.260 3.956 -6.790 1.00 0.00 C ATOM 503 O GLY A 37 18.920 2.978 -7.139 1.00 0.00 O ATOM 0 H GLY A 37 15.763 4.274 -6.452 1.00 0.00 H new ATOM 0 HA2 GLY A 37 18.106 4.664 -4.777 1.00 0.00 H new ATOM 0 HA3 GLY A 37 17.629 2.990 -4.988 1.00 0.00 H new ATOM 507 N GLU A 38 18.102 5.033 -7.552 1.00 0.00 N ATOM 508 CA GLU A 38 18.710 5.129 -8.874 1.00 0.00 C ATOM 509 C GLU A 38 19.700 6.289 -8.934 1.00 0.00 C ATOM 510 O GLU A 38 19.311 7.456 -8.883 1.00 0.00 O ATOM 511 CB GLU A 38 17.632 5.309 -9.944 1.00 0.00 C ATOM 512 CG GLU A 38 18.155 5.173 -11.364 1.00 0.00 C ATOM 513 CD GLU A 38 18.675 3.780 -11.664 1.00 0.00 C ATOM 514 OE1 GLU A 38 19.814 3.472 -11.256 1.00 0.00 O ATOM 515 OE2 GLU A 38 17.942 2.999 -12.306 1.00 0.00 O ATOM 0 H GLU A 38 17.558 5.851 -7.277 1.00 0.00 H new ATOM 0 HA GLU A 38 19.250 4.202 -9.065 1.00 0.00 H new ATOM 0 HB2 GLU A 38 16.846 4.571 -9.783 1.00 0.00 H new ATOM 0 HB3 GLU A 38 17.176 6.292 -9.826 1.00 0.00 H new ATOM 0 HG2 GLU A 38 17.358 5.418 -12.066 1.00 0.00 H new ATOM 0 HG3 GLU A 38 18.954 5.897 -11.524 1.00 0.00 H new ATOM 522 N LYS A 39 20.983 5.959 -9.043 1.00 0.00 N ATOM 523 CA LYS A 39 22.030 6.971 -9.111 1.00 0.00 C ATOM 524 C LYS A 39 22.414 7.261 -10.558 1.00 0.00 C ATOM 525 O LYS A 39 22.865 6.382 -11.294 1.00 0.00 O ATOM 526 CB LYS A 39 23.263 6.512 -8.328 1.00 0.00 C ATOM 527 CG LYS A 39 24.060 7.656 -7.725 1.00 0.00 C ATOM 528 CD LYS A 39 23.598 7.974 -6.313 1.00 0.00 C ATOM 529 CE LYS A 39 22.236 8.651 -6.312 1.00 0.00 C ATOM 530 NZ LYS A 39 21.127 7.665 -6.190 1.00 0.00 N ATOM 0 H LYS A 39 21.322 4.998 -9.086 1.00 0.00 H new ATOM 0 HA LYS A 39 21.644 7.888 -8.665 1.00 0.00 H new ATOM 0 HB2 LYS A 39 22.947 5.840 -7.530 1.00 0.00 H new ATOM 0 HB3 LYS A 39 23.911 5.938 -8.990 1.00 0.00 H new ATOM 0 HG2 LYS A 39 25.119 7.396 -7.713 1.00 0.00 H new ATOM 0 HG3 LYS A 39 23.957 8.542 -8.351 1.00 0.00 H new ATOM 0 HD2 LYS A 39 23.549 7.055 -5.729 1.00 0.00 H new ATOM 0 HD3 LYS A 39 24.328 8.622 -5.827 1.00 0.00 H new ATOM 0 HE2 LYS A 39 22.184 9.360 -5.486 1.00 0.00 H new ATOM 0 HE3 LYS A 39 22.114 9.223 -7.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 20.419 7.846 -6.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 21.505 6.702 -6.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 20.682 7.757 -5.255 1.00 0.00 H new ATOM 544 N PRO A 40 22.233 8.522 -10.979 1.00 0.00 N ATOM 545 CA PRO A 40 22.556 8.956 -12.341 1.00 0.00 C ATOM 546 C PRO A 40 24.058 8.981 -12.601 1.00 0.00 C ATOM 547 O PRO A 40 24.503 8.830 -13.738 1.00 0.00 O ATOM 548 CB PRO A 40 21.977 10.372 -12.408 1.00 0.00 C ATOM 549 CG PRO A 40 21.960 10.841 -10.994 1.00 0.00 C ATOM 550 CD PRO A 40 21.700 9.620 -10.156 1.00 0.00 C ATOM 0 HA PRO A 40 22.150 8.279 -13.092 1.00 0.00 H new ATOM 0 HB2 PRO A 40 22.590 11.021 -13.033 1.00 0.00 H new ATOM 0 HB3 PRO A 40 20.975 10.370 -12.837 1.00 0.00 H new ATOM 0 HG2 PRO A 40 22.909 11.304 -10.725 1.00 0.00 H new ATOM 0 HG3 PRO A 40 21.185 11.592 -10.841 1.00 0.00 H new ATOM 0 HD2 PRO A 40 22.204 9.680 -9.191 1.00 0.00 H new ATOM 0 HD3 PRO A 40 20.637 9.491 -9.953 1.00 0.00 H new ATOM 558 N SER A 41 24.834 9.173 -11.539 1.00 0.00 N ATOM 559 CA SER A 41 26.287 9.221 -11.653 1.00 0.00 C ATOM 560 C SER A 41 26.948 8.451 -10.514 1.00 0.00 C ATOM 561 O SER A 41 26.292 8.072 -9.544 1.00 0.00 O ATOM 562 CB SER A 41 26.772 10.672 -11.651 1.00 0.00 C ATOM 563 OG SER A 41 28.081 10.774 -12.185 1.00 0.00 O ATOM 0 H SER A 41 24.481 9.298 -10.590 1.00 0.00 H new ATOM 0 HA SER A 41 26.568 8.752 -12.596 1.00 0.00 H new ATOM 0 HB2 SER A 41 26.089 11.288 -12.236 1.00 0.00 H new ATOM 0 HB3 SER A 41 26.760 11.061 -10.633 1.00 0.00 H new ATOM 0 HG SER A 41 28.367 11.711 -12.174 1.00 0.00 H new ATOM 569 N GLY A 42 28.252 8.222 -10.640 1.00 0.00 N ATOM 570 CA GLY A 42 28.980 7.498 -9.615 1.00 0.00 C ATOM 571 C GLY A 42 29.126 6.025 -9.939 1.00 0.00 C ATOM 572 O GLY A 42 28.356 5.185 -9.470 1.00 0.00 O ATOM 0 H GLY A 42 28.817 8.525 -11.434 1.00 0.00 H new ATOM 0 HA2 GLY A 42 29.969 7.940 -9.495 1.00 0.00 H new ATOM 0 HA3 GLY A 42 28.464 7.608 -8.661 1.00 0.00 H new ATOM 576 N PRO A 43 30.132 5.692 -10.760 1.00 0.00 N ATOM 577 CA PRO A 43 30.399 4.309 -11.166 1.00 0.00 C ATOM 578 C PRO A 43 30.927 3.459 -10.015 1.00 0.00 C ATOM 579 O PRO A 43 31.238 2.281 -10.192 1.00 0.00 O ATOM 580 CB PRO A 43 31.465 4.458 -12.254 1.00 0.00 C ATOM 581 CG PRO A 43 32.144 5.747 -11.945 1.00 0.00 C ATOM 582 CD PRO A 43 31.088 6.641 -11.356 1.00 0.00 C ATOM 0 HA PRO A 43 29.495 3.801 -11.503 1.00 0.00 H new ATOM 0 HB2 PRO A 43 32.169 3.626 -12.236 1.00 0.00 H new ATOM 0 HB3 PRO A 43 31.017 4.475 -13.248 1.00 0.00 H new ATOM 0 HG2 PRO A 43 32.964 5.597 -11.243 1.00 0.00 H new ATOM 0 HG3 PRO A 43 32.571 6.189 -12.845 1.00 0.00 H new ATOM 0 HD2 PRO A 43 31.504 7.316 -10.608 1.00 0.00 H new ATOM 0 HD3 PRO A 43 30.616 7.262 -12.118 1.00 0.00 H new ATOM 590 N SER A 44 31.026 4.064 -8.835 1.00 0.00 N ATOM 591 CA SER A 44 31.520 3.363 -7.656 1.00 0.00 C ATOM 592 C SER A 44 30.417 2.519 -7.024 1.00 0.00 C ATOM 593 O SER A 44 29.469 3.049 -6.446 1.00 0.00 O ATOM 594 CB SER A 44 32.063 4.362 -6.633 1.00 0.00 C ATOM 595 OG SER A 44 33.421 4.672 -6.894 1.00 0.00 O ATOM 0 H SER A 44 30.771 5.038 -8.671 1.00 0.00 H new ATOM 0 HA SER A 44 32.327 2.700 -7.969 1.00 0.00 H new ATOM 0 HB2 SER A 44 31.467 5.274 -6.659 1.00 0.00 H new ATOM 0 HB3 SER A 44 31.968 3.948 -5.629 1.00 0.00 H new ATOM 0 HG SER A 44 33.744 5.314 -6.227 1.00 0.00 H new ATOM 601 N SER A 45 30.549 1.201 -7.139 1.00 0.00 N ATOM 602 CA SER A 45 29.563 0.283 -6.582 1.00 0.00 C ATOM 603 C SER A 45 29.973 -0.174 -5.186 1.00 0.00 C ATOM 604 O SER A 45 31.080 0.107 -4.728 1.00 0.00 O ATOM 605 CB SER A 45 29.391 -0.931 -7.498 1.00 0.00 C ATOM 606 OG SER A 45 30.593 -1.677 -7.586 1.00 0.00 O ATOM 0 H SER A 45 31.329 0.746 -7.613 1.00 0.00 H new ATOM 0 HA SER A 45 28.613 0.812 -6.508 1.00 0.00 H new ATOM 0 HB2 SER A 45 28.591 -1.567 -7.118 1.00 0.00 H new ATOM 0 HB3 SER A 45 29.090 -0.601 -8.492 1.00 0.00 H new ATOM 0 HG SER A 45 30.457 -2.448 -8.175 1.00 0.00 H new ATOM 612 N GLY A 46 29.071 -0.882 -4.512 1.00 0.00 N ATOM 613 CA GLY A 46 29.356 -1.366 -3.174 1.00 0.00 C ATOM 614 C GLY A 46 28.098 -1.713 -2.403 1.00 0.00 C ATOM 615 O GLY A 46 28.144 -1.767 -1.175 1.00 0.00 O ATOM 0 H GLY A 46 28.148 -1.129 -4.869 1.00 0.00 H new ATOM 0 HA2 GLY A 46 29.994 -2.247 -3.238 1.00 0.00 H new ATOM 0 HA3 GLY A 46 29.915 -0.607 -2.628 1.00 0.00 H new TER 619 GLY A 46 HETATM 620 ZN ZN A 181 7.783 -1.491 -1.990 1.00 0.00 ZN