USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 324 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 2 SER OG : rot 180:sc=-0.00382 USER MOD Set 1.2: A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 30:sc= 0.529 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0101 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.617 USER MOD Single : A 16 ASN : amide:sc= -0.875 K(o=-0.88,f=-1.8) USER MOD Single : A 20 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0276) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0509 K(o=-0.051,f=-0.9) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.251 X(o=-0.25,f=-0.24) USER MOD Single : A 29 ASN : amide:sc= -0.028 K(o=-0.028,f=-1.6!) USER MOD Single : A 36 THR OG1 : rot 15:sc= 0.806 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.850 5.104 14.466 1.00 0.00 N ATOM 2 CA GLY A 1 21.069 3.886 14.357 1.00 0.00 C ATOM 3 C GLY A 1 20.227 3.625 15.590 1.00 0.00 C ATOM 4 O GLY A 1 20.757 3.453 16.688 1.00 0.00 O ATOM 0 H1 GLY A 1 22.408 5.237 13.598 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.212 5.915 14.596 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.491 5.034 15.282 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.419 3.952 13.484 1.00 0.00 H new ATOM 0 HA3 GLY A 1 21.739 3.042 14.193 1.00 0.00 H new ATOM 8 N SER A 2 18.910 3.597 15.410 1.00 0.00 N ATOM 9 CA SER A 2 17.992 3.361 16.518 1.00 0.00 C ATOM 10 C SER A 2 17.808 1.866 16.762 1.00 0.00 C ATOM 11 O SER A 2 18.198 1.344 17.806 1.00 0.00 O ATOM 12 CB SER A 2 16.637 4.013 16.233 1.00 0.00 C ATOM 13 OG SER A 2 16.149 3.638 14.957 1.00 0.00 O ATOM 0 H SER A 2 18.455 3.735 14.507 1.00 0.00 H new ATOM 0 HA SER A 2 18.421 3.808 17.415 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.920 3.720 17.000 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.734 5.097 16.285 1.00 0.00 H new ATOM 0 HG SER A 2 15.282 4.066 14.800 1.00 0.00 H new ATOM 19 N SER A 3 17.211 1.183 15.791 1.00 0.00 N ATOM 20 CA SER A 3 16.971 -0.251 15.900 1.00 0.00 C ATOM 21 C SER A 3 17.564 -0.994 14.707 1.00 0.00 C ATOM 22 O SER A 3 17.473 -2.217 14.615 1.00 0.00 O ATOM 23 CB SER A 3 15.471 -0.532 15.997 1.00 0.00 C ATOM 24 OG SER A 3 14.763 0.110 14.951 1.00 0.00 O ATOM 0 H SER A 3 16.884 1.600 14.919 1.00 0.00 H new ATOM 0 HA SER A 3 17.460 -0.608 16.807 1.00 0.00 H new ATOM 0 HB2 SER A 3 15.296 -1.607 15.953 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.095 -0.187 16.960 1.00 0.00 H new ATOM 0 HG SER A 3 13.807 -0.087 15.035 1.00 0.00 H new ATOM 30 N GLY A 4 18.171 -0.243 13.792 1.00 0.00 N ATOM 31 CA GLY A 4 18.770 -0.846 12.616 1.00 0.00 C ATOM 32 C GLY A 4 17.740 -1.221 11.569 1.00 0.00 C ATOM 33 O GLY A 4 16.537 -1.085 11.794 1.00 0.00 O ATOM 0 H GLY A 4 18.258 0.772 13.845 1.00 0.00 H new ATOM 0 HA2 GLY A 4 19.489 -0.152 12.182 1.00 0.00 H new ATOM 0 HA3 GLY A 4 19.325 -1.737 12.911 1.00 0.00 H new ATOM 37 N SER A 5 18.212 -1.694 10.420 1.00 0.00 N ATOM 38 CA SER A 5 17.323 -2.085 9.332 1.00 0.00 C ATOM 39 C SER A 5 18.004 -3.091 8.409 1.00 0.00 C ATOM 40 O SER A 5 19.122 -2.867 7.945 1.00 0.00 O ATOM 41 CB SER A 5 16.889 -0.855 8.532 1.00 0.00 C ATOM 42 OG SER A 5 15.753 -0.241 9.117 1.00 0.00 O ATOM 0 H SER A 5 19.204 -1.816 10.218 1.00 0.00 H new ATOM 0 HA SER A 5 16.442 -2.556 9.768 1.00 0.00 H new ATOM 0 HB2 SER A 5 17.710 -0.139 8.486 1.00 0.00 H new ATOM 0 HB3 SER A 5 16.661 -1.146 7.506 1.00 0.00 H new ATOM 0 HG SER A 5 15.758 -0.397 10.084 1.00 0.00 H new ATOM 48 N SER A 6 17.322 -4.201 8.147 1.00 0.00 N ATOM 49 CA SER A 6 17.861 -5.244 7.283 1.00 0.00 C ATOM 50 C SER A 6 16.743 -5.958 6.530 1.00 0.00 C ATOM 51 O SER A 6 15.562 -5.713 6.771 1.00 0.00 O ATOM 52 CB SER A 6 18.662 -6.255 8.107 1.00 0.00 C ATOM 53 OG SER A 6 19.822 -5.657 8.660 1.00 0.00 O ATOM 0 H SER A 6 16.394 -4.401 8.521 1.00 0.00 H new ATOM 0 HA SER A 6 18.522 -4.773 6.556 1.00 0.00 H new ATOM 0 HB2 SER A 6 18.038 -6.653 8.907 1.00 0.00 H new ATOM 0 HB3 SER A 6 18.948 -7.097 7.477 1.00 0.00 H new ATOM 0 HG SER A 6 20.316 -6.323 9.183 1.00 0.00 H new ATOM 59 N GLY A 7 17.125 -6.843 5.614 1.00 0.00 N ATOM 60 CA GLY A 7 16.144 -7.579 4.838 1.00 0.00 C ATOM 61 C GLY A 7 16.077 -7.114 3.397 1.00 0.00 C ATOM 62 O GLY A 7 16.283 -5.935 3.106 1.00 0.00 O ATOM 0 H GLY A 7 18.097 -7.063 5.396 1.00 0.00 H new ATOM 0 HA2 GLY A 7 16.388 -8.641 4.863 1.00 0.00 H new ATOM 0 HA3 GLY A 7 15.163 -7.467 5.299 1.00 0.00 H new ATOM 66 N THR A 8 15.788 -8.042 2.490 1.00 0.00 N ATOM 67 CA THR A 8 15.697 -7.721 1.071 1.00 0.00 C ATOM 68 C THR A 8 14.387 -8.227 0.476 1.00 0.00 C ATOM 69 O THR A 8 13.762 -9.140 1.014 1.00 0.00 O ATOM 70 CB THR A 8 16.873 -8.326 0.282 1.00 0.00 C ATOM 71 OG1 THR A 8 16.857 -7.845 -1.067 1.00 0.00 O ATOM 72 CG2 THR A 8 16.802 -9.846 0.284 1.00 0.00 C ATOM 0 H THR A 8 15.613 -9.022 2.713 1.00 0.00 H new ATOM 0 HA THR A 8 15.735 -6.635 0.989 1.00 0.00 H new ATOM 0 HB THR A 8 17.801 -8.021 0.766 1.00 0.00 H new ATOM 0 HG1 THR A 8 17.609 -8.233 -1.562 1.00 0.00 H new ATOM 0 HG21 THR A 8 17.643 -10.250 -0.279 1.00 0.00 H new ATOM 0 HG22 THR A 8 16.844 -10.211 1.310 1.00 0.00 H new ATOM 0 HG23 THR A 8 15.868 -10.167 -0.177 1.00 0.00 H new ATOM 80 N GLY A 9 13.978 -7.627 -0.638 1.00 0.00 N ATOM 81 CA GLY A 9 12.745 -8.031 -1.287 1.00 0.00 C ATOM 82 C GLY A 9 12.818 -7.911 -2.797 1.00 0.00 C ATOM 83 O GLY A 9 12.777 -6.808 -3.340 1.00 0.00 O ATOM 0 H GLY A 9 14.478 -6.869 -1.102 1.00 0.00 H new ATOM 0 HA2 GLY A 9 12.518 -9.063 -1.018 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.925 -7.417 -0.916 1.00 0.00 H new ATOM 87 N GLU A 10 12.929 -9.049 -3.475 1.00 0.00 N ATOM 88 CA GLU A 10 13.011 -9.065 -4.930 1.00 0.00 C ATOM 89 C GLU A 10 11.627 -9.230 -5.552 1.00 0.00 C ATOM 90 O GLU A 10 11.447 -9.991 -6.503 1.00 0.00 O ATOM 91 CB GLU A 10 13.930 -10.194 -5.399 1.00 0.00 C ATOM 92 CG GLU A 10 14.536 -9.956 -6.772 1.00 0.00 C ATOM 93 CD GLU A 10 13.628 -10.413 -7.897 1.00 0.00 C ATOM 94 OE1 GLU A 10 13.257 -11.606 -7.912 1.00 0.00 O ATOM 95 OE2 GLU A 10 13.290 -9.580 -8.763 1.00 0.00 O ATOM 0 H GLU A 10 12.964 -9.971 -3.040 1.00 0.00 H new ATOM 0 HA GLU A 10 13.425 -8.110 -5.255 1.00 0.00 H new ATOM 0 HB2 GLU A 10 14.734 -10.322 -4.674 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.366 -11.126 -5.417 1.00 0.00 H new ATOM 0 HG2 GLU A 10 14.750 -8.894 -6.891 1.00 0.00 H new ATOM 0 HG3 GLU A 10 15.488 -10.483 -6.841 1.00 0.00 H new ATOM 102 N LYS A 11 10.650 -8.513 -5.006 1.00 0.00 N ATOM 103 CA LYS A 11 9.282 -8.578 -5.505 1.00 0.00 C ATOM 104 C LYS A 11 9.160 -7.871 -6.852 1.00 0.00 C ATOM 105 O LYS A 11 9.860 -6.900 -7.136 1.00 0.00 O ATOM 106 CB LYS A 11 8.319 -7.947 -4.497 1.00 0.00 C ATOM 107 CG LYS A 11 8.375 -8.586 -3.120 1.00 0.00 C ATOM 108 CD LYS A 11 7.821 -10.000 -3.139 1.00 0.00 C ATOM 109 CE LYS A 11 7.793 -10.607 -1.744 1.00 0.00 C ATOM 110 NZ LYS A 11 9.151 -11.009 -1.287 1.00 0.00 N ATOM 0 H LYS A 11 10.781 -7.880 -4.217 1.00 0.00 H new ATOM 0 HA LYS A 11 9.021 -9.628 -5.640 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.547 -6.885 -4.405 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.302 -8.023 -4.882 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.406 -8.603 -2.767 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.807 -7.981 -2.414 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.813 -9.991 -3.553 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.430 -10.622 -3.795 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.372 -9.886 -1.043 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.136 -11.477 -1.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.089 -11.418 -0.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.543 -11.716 -1.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.772 -10.175 -1.267 1.00 0.00 H new ATOM 124 N PRO A 12 8.248 -8.368 -7.701 1.00 0.00 N ATOM 125 CA PRO A 12 8.011 -7.798 -9.030 1.00 0.00 C ATOM 126 C PRO A 12 7.346 -6.428 -8.964 1.00 0.00 C ATOM 127 O PRO A 12 7.761 -5.491 -9.647 1.00 0.00 O ATOM 128 CB PRO A 12 7.077 -8.814 -9.691 1.00 0.00 C ATOM 129 CG PRO A 12 6.383 -9.485 -8.556 1.00 0.00 C ATOM 130 CD PRO A 12 7.378 -9.524 -7.428 1.00 0.00 C ATOM 0 HA PRO A 12 8.941 -7.636 -9.575 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.366 -8.324 -10.356 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.635 -9.531 -10.294 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.487 -8.936 -8.267 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.066 -10.491 -8.832 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.889 -9.439 -6.458 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.941 -10.458 -7.420 1.00 0.00 H new ATOM 138 N TYR A 13 6.313 -6.317 -8.136 1.00 0.00 N ATOM 139 CA TYR A 13 5.589 -5.060 -7.982 1.00 0.00 C ATOM 140 C TYR A 13 6.004 -4.347 -6.699 1.00 0.00 C ATOM 141 O TYR A 13 5.852 -4.883 -5.600 1.00 0.00 O ATOM 142 CB TYR A 13 4.080 -5.315 -7.972 1.00 0.00 C ATOM 143 CG TYR A 13 3.607 -6.195 -9.107 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.543 -5.710 -10.408 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.226 -7.511 -8.879 1.00 0.00 C ATOM 146 CE1 TYR A 13 3.111 -6.510 -11.447 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.793 -8.319 -9.913 1.00 0.00 C ATOM 148 CZ TYR A 13 2.737 -7.814 -11.195 1.00 0.00 C ATOM 149 OH TYR A 13 2.307 -8.614 -12.228 1.00 0.00 O ATOM 0 H TYR A 13 5.958 -7.081 -7.561 1.00 0.00 H new ATOM 0 HA TYR A 13 5.837 -4.420 -8.829 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.805 -5.779 -7.025 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.558 -4.359 -8.023 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.836 -4.690 -10.610 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.269 -7.910 -7.876 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.066 -6.117 -12.452 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.500 -9.340 -9.718 1.00 0.00 H new ATOM 0 HH TYR A 13 2.083 -9.503 -11.882 1.00 0.00 H new ATOM 159 N ILE A 14 6.527 -3.134 -6.847 1.00 0.00 N ATOM 160 CA ILE A 14 6.962 -2.345 -5.701 1.00 0.00 C ATOM 161 C ILE A 14 6.606 -0.874 -5.880 1.00 0.00 C ATOM 162 O ILE A 14 7.049 -0.227 -6.830 1.00 0.00 O ATOM 163 CB ILE A 14 8.480 -2.471 -5.475 1.00 0.00 C ATOM 164 CG1 ILE A 14 8.872 -3.940 -5.299 1.00 0.00 C ATOM 165 CG2 ILE A 14 8.905 -1.655 -4.264 1.00 0.00 C ATOM 166 CD1 ILE A 14 10.366 -4.175 -5.334 1.00 0.00 C ATOM 0 H ILE A 14 6.660 -2.677 -7.749 1.00 0.00 H new ATOM 0 HA ILE A 14 6.439 -2.739 -4.829 1.00 0.00 H new ATOM 0 HB ILE A 14 8.996 -2.080 -6.352 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.478 -4.302 -4.349 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.401 -4.530 -6.085 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.981 -1.754 -4.118 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.656 -0.606 -4.426 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.383 -2.019 -3.379 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.570 -5.238 -5.203 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.764 -3.844 -6.293 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.842 -3.612 -4.531 1.00 0.00 H new ATOM 178 N CYS A 15 5.804 -0.348 -4.960 1.00 0.00 N ATOM 179 CA CYS A 15 5.389 1.048 -5.013 1.00 0.00 C ATOM 180 C CYS A 15 6.591 1.979 -4.880 1.00 0.00 C ATOM 181 O CYS A 15 7.548 1.675 -4.169 1.00 0.00 O ATOM 182 CB CYS A 15 4.376 1.344 -3.905 1.00 0.00 C ATOM 183 SG CYS A 15 3.563 2.967 -4.055 1.00 0.00 S ATOM 0 H CYS A 15 5.428 -0.869 -4.168 1.00 0.00 H new ATOM 0 HA CYS A 15 4.920 1.224 -5.981 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.613 0.566 -3.908 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.882 1.291 -2.941 1.00 0.00 H new ATOM 188 N ASN A 16 6.534 3.113 -5.571 1.00 0.00 N ATOM 189 CA ASN A 16 7.617 4.088 -5.530 1.00 0.00 C ATOM 190 C ASN A 16 7.202 5.331 -4.749 1.00 0.00 C ATOM 191 O ASN A 16 8.047 6.103 -4.298 1.00 0.00 O ATOM 192 CB ASN A 16 8.032 4.479 -6.950 1.00 0.00 C ATOM 193 CG ASN A 16 6.972 5.303 -7.656 1.00 0.00 C ATOM 194 OD1 ASN A 16 6.766 6.474 -7.337 1.00 0.00 O ATOM 195 ND2 ASN A 16 6.293 4.693 -8.620 1.00 0.00 N ATOM 0 H ASN A 16 5.749 3.379 -6.166 1.00 0.00 H new ATOM 0 HA ASN A 16 8.466 3.630 -5.023 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.962 5.046 -6.911 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.232 3.577 -7.528 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.567 5.197 -9.130 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.497 3.721 -8.851 1.00 0.00 H new ATOM 202 N GLU A 17 5.895 5.516 -4.593 1.00 0.00 N ATOM 203 CA GLU A 17 5.368 6.665 -3.866 1.00 0.00 C ATOM 204 C GLU A 17 5.763 6.605 -2.394 1.00 0.00 C ATOM 205 O GLU A 17 6.123 7.619 -1.794 1.00 0.00 O ATOM 206 CB GLU A 17 3.844 6.723 -3.995 1.00 0.00 C ATOM 207 CG GLU A 17 3.361 6.942 -5.418 1.00 0.00 C ATOM 208 CD GLU A 17 3.199 5.645 -6.186 1.00 0.00 C ATOM 209 OE1 GLU A 17 4.180 5.203 -6.819 1.00 0.00 O ATOM 210 OE2 GLU A 17 2.090 5.071 -6.153 1.00 0.00 O ATOM 0 H GLU A 17 5.182 4.886 -4.960 1.00 0.00 H new ATOM 0 HA GLU A 17 5.797 7.567 -4.303 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.420 5.793 -3.616 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.465 7.527 -3.364 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.407 7.469 -5.397 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.068 7.585 -5.943 1.00 0.00 H new ATOM 217 N CYS A 18 5.693 5.411 -1.816 1.00 0.00 N ATOM 218 CA CYS A 18 6.042 5.217 -0.414 1.00 0.00 C ATOM 219 C CYS A 18 7.184 4.215 -0.271 1.00 0.00 C ATOM 220 O CYS A 18 8.108 4.419 0.515 1.00 0.00 O ATOM 221 CB CYS A 18 4.824 4.733 0.374 1.00 0.00 C ATOM 222 SG CYS A 18 4.089 3.193 -0.263 1.00 0.00 S ATOM 0 H CYS A 18 5.397 4.562 -2.298 1.00 0.00 H new ATOM 0 HA CYS A 18 6.370 6.175 -0.012 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.114 4.581 1.414 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.065 5.515 0.366 1.00 0.00 H new ATOM 227 N GLY A 19 7.113 3.131 -1.039 1.00 0.00 N ATOM 228 CA GLY A 19 8.147 2.114 -0.983 1.00 0.00 C ATOM 229 C GLY A 19 7.652 0.817 -0.375 1.00 0.00 C ATOM 230 O GLY A 19 8.197 0.341 0.621 1.00 0.00 O ATOM 0 H GLY A 19 6.358 2.940 -1.698 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.518 1.921 -1.990 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.988 2.487 -0.399 1.00 0.00 H new ATOM 234 N LYS A 20 6.613 0.243 -0.973 1.00 0.00 N ATOM 235 CA LYS A 20 6.043 -1.007 -0.484 1.00 0.00 C ATOM 236 C LYS A 20 6.121 -2.094 -1.551 1.00 0.00 C ATOM 237 O LYS A 20 5.820 -1.853 -2.720 1.00 0.00 O ATOM 238 CB LYS A 20 4.587 -0.796 -0.062 1.00 0.00 C ATOM 239 CG LYS A 20 4.435 -0.264 1.353 1.00 0.00 C ATOM 240 CD LYS A 20 3.040 -0.519 1.898 1.00 0.00 C ATOM 241 CE LYS A 20 2.879 -1.958 2.365 1.00 0.00 C ATOM 242 NZ LYS A 20 3.550 -2.195 3.673 1.00 0.00 N ATOM 0 H LYS A 20 6.149 0.624 -1.797 1.00 0.00 H new ATOM 0 HA LYS A 20 6.623 -1.329 0.381 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.114 -0.101 -0.755 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.053 -1.742 -0.145 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.172 -0.737 2.002 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.641 0.806 1.364 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.843 0.159 2.729 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.301 -0.301 1.127 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.819 -2.195 2.453 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.295 -2.632 1.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.292 -3.137 4.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.581 -2.143 3.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.246 -1.471 4.355 1.00 0.00 H new ATOM 256 N SER A 21 6.526 -3.292 -1.140 1.00 0.00 N ATOM 257 CA SER A 21 6.646 -4.416 -2.061 1.00 0.00 C ATOM 258 C SER A 21 5.430 -5.331 -1.963 1.00 0.00 C ATOM 259 O SER A 21 4.986 -5.677 -0.868 1.00 0.00 O ATOM 260 CB SER A 21 7.921 -5.209 -1.768 1.00 0.00 C ATOM 261 OG SER A 21 9.061 -4.367 -1.783 1.00 0.00 O ATOM 0 H SER A 21 6.776 -3.509 -0.175 1.00 0.00 H new ATOM 0 HA SER A 21 6.699 -4.019 -3.075 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.836 -5.694 -0.795 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.039 -6.000 -2.509 1.00 0.00 H new ATOM 0 HG SER A 21 9.862 -4.898 -1.591 1.00 0.00 H new ATOM 267 N PHE A 22 4.895 -5.720 -3.115 1.00 0.00 N ATOM 268 CA PHE A 22 3.729 -6.595 -3.160 1.00 0.00 C ATOM 269 C PHE A 22 3.990 -7.804 -4.054 1.00 0.00 C ATOM 270 O PHE A 22 5.013 -7.875 -4.736 1.00 0.00 O ATOM 271 CB PHE A 22 2.508 -5.825 -3.668 1.00 0.00 C ATOM 272 CG PHE A 22 2.140 -4.650 -2.809 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.389 -4.824 -1.657 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.546 -3.370 -3.152 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.049 -3.744 -0.865 1.00 0.00 C ATOM 276 CE2 PHE A 22 2.209 -2.286 -2.363 1.00 0.00 C ATOM 277 CZ PHE A 22 1.460 -2.474 -1.218 1.00 0.00 C ATOM 0 H PHE A 22 5.250 -5.443 -4.030 1.00 0.00 H new ATOM 0 HA PHE A 22 3.532 -6.950 -2.148 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.705 -5.476 -4.682 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.658 -6.504 -3.724 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.066 -5.815 -1.375 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.132 -3.218 -4.046 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.462 -3.893 0.029 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.531 -1.293 -2.642 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.196 -1.629 -0.600 1.00 0.00 H new ATOM 287 N ILE A 23 3.059 -8.751 -4.045 1.00 0.00 N ATOM 288 CA ILE A 23 3.187 -9.956 -4.854 1.00 0.00 C ATOM 289 C ILE A 23 2.085 -10.033 -5.905 1.00 0.00 C ATOM 290 O ILE A 23 2.249 -10.672 -6.944 1.00 0.00 O ATOM 291 CB ILE A 23 3.141 -11.226 -3.984 1.00 0.00 C ATOM 292 CG1 ILE A 23 1.714 -11.483 -3.494 1.00 0.00 C ATOM 293 CG2 ILE A 23 4.096 -11.097 -2.807 1.00 0.00 C ATOM 294 CD1 ILE A 23 1.226 -10.461 -2.493 1.00 0.00 C ATOM 0 H ILE A 23 2.207 -8.707 -3.486 1.00 0.00 H new ATOM 0 HA ILE A 23 4.156 -9.901 -5.351 1.00 0.00 H new ATOM 0 HB ILE A 23 3.456 -12.076 -4.590 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.040 -11.491 -4.351 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.667 -12.474 -3.042 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.052 -12.002 -2.202 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.112 -10.957 -3.176 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.809 -10.239 -2.198 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.208 -10.706 -2.190 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.877 -10.468 -1.619 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.241 -9.470 -2.948 1.00 0.00 H new ATOM 306 N GLN A 24 0.964 -9.376 -5.627 1.00 0.00 N ATOM 307 CA GLN A 24 -0.165 -9.369 -6.550 1.00 0.00 C ATOM 308 C GLN A 24 -0.276 -8.027 -7.266 1.00 0.00 C ATOM 309 O GLN A 24 -0.335 -6.975 -6.629 1.00 0.00 O ATOM 310 CB GLN A 24 -1.465 -9.670 -5.801 1.00 0.00 C ATOM 311 CG GLN A 24 -2.662 -9.872 -6.716 1.00 0.00 C ATOM 312 CD GLN A 24 -2.734 -11.277 -7.282 1.00 0.00 C ATOM 313 OE1 GLN A 24 -2.436 -12.252 -6.592 1.00 0.00 O ATOM 314 NE2 GLN A 24 -3.130 -11.387 -8.544 1.00 0.00 N ATOM 0 H GLN A 24 0.813 -8.842 -4.771 1.00 0.00 H new ATOM 0 HA GLN A 24 0.004 -10.145 -7.297 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.326 -10.565 -5.195 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.677 -8.850 -5.115 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.577 -9.660 -6.163 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.612 -9.156 -7.536 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.367 -10.551 -9.079 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.197 -12.307 -8.979 1.00 0.00 H new ATOM 323 N LYS A 25 -0.303 -8.070 -8.593 1.00 0.00 N ATOM 324 CA LYS A 25 -0.407 -6.858 -9.397 1.00 0.00 C ATOM 325 C LYS A 25 -1.610 -6.023 -8.969 1.00 0.00 C ATOM 326 O LYS A 25 -1.530 -4.798 -8.889 1.00 0.00 O ATOM 327 CB LYS A 25 -0.521 -7.214 -10.881 1.00 0.00 C ATOM 328 CG LYS A 25 -0.234 -6.047 -11.810 1.00 0.00 C ATOM 329 CD LYS A 25 -0.738 -6.318 -13.218 1.00 0.00 C ATOM 330 CE LYS A 25 0.297 -7.061 -14.047 1.00 0.00 C ATOM 331 NZ LYS A 25 -0.174 -7.300 -15.439 1.00 0.00 N ATOM 0 H LYS A 25 -0.254 -8.932 -9.136 1.00 0.00 H new ATOM 0 HA LYS A 25 0.496 -6.269 -9.240 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.171 -8.025 -11.106 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.525 -7.588 -11.080 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.707 -5.146 -11.420 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.839 -5.857 -11.837 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.656 -6.904 -13.170 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.986 -5.375 -13.704 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.223 -6.487 -14.071 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.525 -8.015 -13.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.560 -7.809 -15.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.044 -7.869 -15.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.368 -6.389 -15.901 1.00 0.00 H new ATOM 345 N SER A 26 -2.723 -6.695 -8.695 1.00 0.00 N ATOM 346 CA SER A 26 -3.943 -6.015 -8.277 1.00 0.00 C ATOM 347 C SER A 26 -3.725 -5.262 -6.969 1.00 0.00 C ATOM 348 O SER A 26 -4.152 -4.117 -6.819 1.00 0.00 O ATOM 349 CB SER A 26 -5.084 -7.022 -8.116 1.00 0.00 C ATOM 350 OG SER A 26 -6.168 -6.454 -7.402 1.00 0.00 O ATOM 0 H SER A 26 -2.805 -7.710 -8.755 1.00 0.00 H new ATOM 0 HA SER A 26 -4.211 -5.294 -9.050 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.424 -7.351 -9.098 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.722 -7.906 -7.591 1.00 0.00 H new ATOM 0 HG SER A 26 -6.885 -7.117 -7.314 1.00 0.00 H new ATOM 356 N HIS A 27 -3.057 -5.914 -6.022 1.00 0.00 N ATOM 357 CA HIS A 27 -2.780 -5.307 -4.725 1.00 0.00 C ATOM 358 C HIS A 27 -2.088 -3.958 -4.893 1.00 0.00 C ATOM 359 O HIS A 27 -2.551 -2.942 -4.374 1.00 0.00 O ATOM 360 CB HIS A 27 -1.912 -6.237 -3.878 1.00 0.00 C ATOM 361 CG HIS A 27 -2.693 -7.285 -3.146 1.00 0.00 C ATOM 362 ND1 HIS A 27 -2.250 -7.879 -1.983 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.896 -7.844 -3.418 1.00 0.00 C ATOM 364 CE1 HIS A 27 -3.146 -8.758 -1.572 1.00 0.00 C ATOM 365 NE2 HIS A 27 -4.155 -8.756 -2.425 1.00 0.00 N ATOM 0 H HIS A 27 -2.698 -6.863 -6.129 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.731 -5.147 -4.216 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.181 -6.725 -4.523 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.353 -5.641 -3.156 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.533 -7.615 -4.259 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.067 -9.374 -0.688 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.990 -9.337 -2.357 1.00 0.00 H new ATOM 373 N LEU A 28 -0.976 -3.956 -5.621 1.00 0.00 N ATOM 374 CA LEU A 28 -0.219 -2.731 -5.857 1.00 0.00 C ATOM 375 C LEU A 28 -1.111 -1.645 -6.449 1.00 0.00 C ATOM 376 O LEU A 28 -1.119 -0.509 -5.977 1.00 0.00 O ATOM 377 CB LEU A 28 0.957 -3.009 -6.794 1.00 0.00 C ATOM 378 CG LEU A 28 1.666 -1.779 -7.363 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.636 -1.202 -6.344 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.393 -2.132 -8.653 1.00 0.00 C ATOM 0 H LEU A 28 -0.579 -4.788 -6.058 1.00 0.00 H new ATOM 0 HA LEU A 28 0.163 -2.378 -4.899 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.690 -3.610 -6.256 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.598 -3.614 -7.626 1.00 0.00 H new ATOM 0 HG LEU A 28 0.914 -1.022 -7.587 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.131 -0.328 -6.767 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.090 -0.911 -5.446 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.383 -1.953 -6.087 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.892 -1.245 -9.044 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.134 -2.906 -8.453 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.675 -2.498 -9.387 1.00 0.00 H new ATOM 392 N ASN A 29 -1.862 -2.003 -7.485 1.00 0.00 N ATOM 393 CA ASN A 29 -2.760 -1.060 -8.142 1.00 0.00 C ATOM 394 C ASN A 29 -3.855 -0.595 -7.186 1.00 0.00 C ATOM 395 O ASN A 29 -4.320 0.541 -7.265 1.00 0.00 O ATOM 396 CB ASN A 29 -3.387 -1.699 -9.382 1.00 0.00 C ATOM 397 CG ASN A 29 -3.942 -0.667 -10.346 1.00 0.00 C ATOM 398 OD1 ASN A 29 -3.658 0.525 -10.228 1.00 0.00 O ATOM 399 ND2 ASN A 29 -4.739 -1.123 -11.305 1.00 0.00 N ATOM 0 H ASN A 29 -1.867 -2.940 -7.888 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.175 -0.192 -8.446 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.639 -2.304 -9.893 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.187 -2.373 -9.075 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.143 -0.476 -11.982 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.947 -2.120 -11.364 1.00 0.00 H new ATOM 406 N ARG A 30 -4.260 -1.483 -6.283 1.00 0.00 N ATOM 407 CA ARG A 30 -5.300 -1.165 -5.313 1.00 0.00 C ATOM 408 C ARG A 30 -4.735 -0.338 -4.161 1.00 0.00 C ATOM 409 O ARG A 30 -5.482 0.209 -3.350 1.00 0.00 O ATOM 410 CB ARG A 30 -5.932 -2.448 -4.771 1.00 0.00 C ATOM 411 CG ARG A 30 -6.651 -2.261 -3.445 1.00 0.00 C ATOM 412 CD ARG A 30 -7.469 -3.488 -3.077 1.00 0.00 C ATOM 413 NE ARG A 30 -7.911 -3.454 -1.685 1.00 0.00 N ATOM 414 CZ ARG A 30 -8.465 -4.490 -1.065 1.00 0.00 C ATOM 415 NH1 ARG A 30 -8.644 -5.635 -1.709 1.00 0.00 N ATOM 416 NH2 ARG A 30 -8.841 -4.382 0.203 1.00 0.00 N ATOM 0 H ARG A 30 -3.883 -2.428 -6.204 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.065 -0.577 -5.819 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.638 -2.833 -5.506 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.155 -3.202 -4.650 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.922 -2.059 -2.660 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.305 -1.391 -3.504 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.338 -3.554 -3.732 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.873 -4.385 -3.246 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.788 -2.588 -1.161 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.356 -5.722 -2.684 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.070 -6.428 -1.230 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.705 -3.503 0.702 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.266 -5.178 0.678 1.00 0.00 H new ATOM 430 N HIS A 31 -3.410 -0.253 -4.096 1.00 0.00 N ATOM 431 CA HIS A 31 -2.744 0.507 -3.043 1.00 0.00 C ATOM 432 C HIS A 31 -2.312 1.878 -3.553 1.00 0.00 C ATOM 433 O HIS A 31 -2.484 2.888 -2.870 1.00 0.00 O ATOM 434 CB HIS A 31 -1.529 -0.262 -2.522 1.00 0.00 C ATOM 435 CG HIS A 31 -0.495 0.614 -1.884 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.469 0.887 -0.532 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.555 1.279 -2.420 1.00 0.00 C ATOM 438 CE1 HIS A 31 0.550 1.683 -0.265 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.189 1.935 -1.394 1.00 0.00 N ATOM 0 H HIS A 31 -2.777 -0.700 -4.759 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.453 0.649 -2.227 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.863 -1.004 -1.797 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.072 -0.807 -3.348 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.133 0.530 0.154 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.841 1.291 -3.461 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.816 2.063 0.710 1.00 0.00 H new ATOM 447 N ARG A 32 -1.751 1.907 -4.758 1.00 0.00 N ATOM 448 CA ARG A 32 -1.293 3.154 -5.358 1.00 0.00 C ATOM 449 C ARG A 32 -2.360 4.238 -5.239 1.00 0.00 C ATOM 450 O ARG A 32 -2.063 5.429 -5.337 1.00 0.00 O ATOM 451 CB ARG A 32 -0.934 2.935 -6.829 1.00 0.00 C ATOM 452 CG ARG A 32 0.473 2.401 -7.039 1.00 0.00 C ATOM 453 CD ARG A 32 0.817 2.304 -8.518 1.00 0.00 C ATOM 454 NE ARG A 32 1.167 3.603 -9.085 1.00 0.00 N ATOM 455 CZ ARG A 32 1.192 3.853 -10.389 1.00 0.00 C ATOM 456 NH1 ARG A 32 0.889 2.897 -11.257 1.00 0.00 N ATOM 457 NH2 ARG A 32 1.521 5.061 -10.829 1.00 0.00 N ATOM 0 H ARG A 32 -1.603 1.081 -5.338 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.404 3.483 -4.820 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.647 2.238 -7.269 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.039 3.879 -7.364 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.189 3.053 -6.540 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.563 1.417 -6.578 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.650 1.614 -8.652 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.032 1.888 -9.061 1.00 0.00 H new ATOM 0 HE ARG A 32 1.405 4.360 -8.444 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.636 1.967 -10.924 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.909 3.092 -12.258 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.755 5.799 -10.165 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.540 5.251 -11.831 1.00 0.00 H new ATOM 471 N ARG A 33 -3.603 3.817 -5.030 1.00 0.00 N ATOM 472 CA ARG A 33 -4.714 4.752 -4.900 1.00 0.00 C ATOM 473 C ARG A 33 -4.533 5.646 -3.677 1.00 0.00 C ATOM 474 O ARG A 33 -4.831 6.840 -3.719 1.00 0.00 O ATOM 475 CB ARG A 33 -6.038 3.992 -4.798 1.00 0.00 C ATOM 476 CG ARG A 33 -6.208 3.238 -3.489 1.00 0.00 C ATOM 477 CD ARG A 33 -7.624 2.706 -3.332 1.00 0.00 C ATOM 478 NE ARG A 33 -7.794 1.406 -3.974 1.00 0.00 N ATOM 479 CZ ARG A 33 -8.974 0.910 -4.329 1.00 0.00 C ATOM 480 NH1 ARG A 33 -10.082 1.603 -4.106 1.00 0.00 N ATOM 481 NH2 ARG A 33 -9.048 -0.281 -4.909 1.00 0.00 N ATOM 0 H ARG A 33 -3.866 2.835 -4.947 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.732 5.382 -5.789 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.862 4.697 -4.911 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.107 3.286 -5.626 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.501 2.410 -3.451 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.972 3.898 -2.654 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.864 2.621 -2.272 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.329 3.418 -3.762 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.961 0.848 -4.160 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.030 2.519 -3.661 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.987 1.220 -4.380 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.198 -0.817 -5.083 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.955 -0.660 -5.181 1.00 0.00 H new ATOM 495 N ILE A 34 -4.042 5.060 -2.590 1.00 0.00 N ATOM 496 CA ILE A 34 -3.821 5.804 -1.356 1.00 0.00 C ATOM 497 C ILE A 34 -3.085 7.111 -1.627 1.00 0.00 C ATOM 498 O ILE A 34 -3.262 8.096 -0.909 1.00 0.00 O ATOM 499 CB ILE A 34 -3.016 4.976 -0.337 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.538 4.938 -0.731 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.580 3.566 -0.236 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.657 4.255 0.292 1.00 0.00 C ATOM 0 H ILE A 34 -3.790 4.073 -2.539 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.804 6.023 -0.939 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.099 5.450 0.641 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.438 4.423 -1.686 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.184 5.958 -0.880 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.000 2.993 0.488 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.620 3.612 0.087 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.524 3.081 -1.211 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.377 4.265 -0.053 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.727 4.783 1.243 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.985 3.224 0.424 1.00 0.00 H new ATOM 514 N HIS A 35 -2.258 7.114 -2.668 1.00 0.00 N ATOM 515 CA HIS A 35 -1.496 8.302 -3.036 1.00 0.00 C ATOM 516 C HIS A 35 -2.297 9.189 -3.985 1.00 0.00 C ATOM 517 O HIS A 35 -2.654 10.318 -3.645 1.00 0.00 O ATOM 518 CB HIS A 35 -0.172 7.903 -3.688 1.00 0.00 C ATOM 519 CG HIS A 35 0.573 6.846 -2.932 1.00 0.00 C ATOM 520 ND1 HIS A 35 0.988 7.005 -1.627 1.00 0.00 N ATOM 521 CD2 HIS A 35 0.974 5.608 -3.305 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.615 5.912 -1.231 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.620 5.048 -2.230 1.00 0.00 N ATOM 0 H HIS A 35 -2.099 6.307 -3.271 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.289 8.867 -2.127 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.367 7.546 -4.699 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.460 8.787 -3.779 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.835 7.837 -1.057 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.815 5.147 -4.269 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.050 5.752 -0.256 1.00 0.00 H new ATOM 531 N THR A 36 -2.576 8.672 -5.177 1.00 0.00 N ATOM 532 CA THR A 36 -3.332 9.417 -6.176 1.00 0.00 C ATOM 533 C THR A 36 -4.462 10.211 -5.530 1.00 0.00 C ATOM 534 O THR A 36 -5.359 9.642 -4.910 1.00 0.00 O ATOM 535 CB THR A 36 -3.926 8.480 -7.245 1.00 0.00 C ATOM 536 OG1 THR A 36 -4.962 7.676 -6.672 1.00 0.00 O ATOM 537 CG2 THR A 36 -2.849 7.582 -7.836 1.00 0.00 C ATOM 0 H THR A 36 -2.289 7.739 -5.474 1.00 0.00 H new ATOM 0 HA THR A 36 -2.634 10.105 -6.653 1.00 0.00 H new ATOM 0 HB THR A 36 -4.343 9.094 -8.043 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.232 8.056 -5.810 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.292 6.929 -8.588 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.076 8.196 -8.298 1.00 0.00 H new ATOM 0 HG23 THR A 36 -2.406 6.976 -7.045 1.00 0.00 H new ATOM 545 N GLY A 37 -4.411 11.532 -5.680 1.00 0.00 N ATOM 546 CA GLY A 37 -5.437 12.383 -5.106 1.00 0.00 C ATOM 547 C GLY A 37 -5.509 12.266 -3.597 1.00 0.00 C ATOM 548 O GLY A 37 -5.503 11.162 -3.053 1.00 0.00 O ATOM 0 H GLY A 37 -3.678 12.027 -6.188 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.239 13.420 -5.378 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.404 12.120 -5.534 1.00 0.00 H new ATOM 552 N GLU A 38 -5.576 13.408 -2.919 1.00 0.00 N ATOM 553 CA GLU A 38 -5.647 13.427 -1.463 1.00 0.00 C ATOM 554 C GLU A 38 -4.481 12.658 -0.850 1.00 0.00 C ATOM 555 O GLU A 38 -4.655 11.896 0.101 1.00 0.00 O ATOM 556 CB GLU A 38 -6.973 12.830 -0.986 1.00 0.00 C ATOM 557 CG GLU A 38 -8.192 13.613 -1.442 1.00 0.00 C ATOM 558 CD GLU A 38 -8.236 15.014 -0.863 1.00 0.00 C ATOM 559 OE1 GLU A 38 -7.683 15.217 0.238 1.00 0.00 O ATOM 560 OE2 GLU A 38 -8.824 15.906 -1.510 1.00 0.00 O ATOM 0 H GLU A 38 -5.583 14.330 -3.354 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.586 14.465 -1.137 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.052 11.806 -1.350 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.969 12.782 0.103 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.194 13.674 -2.530 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -9.094 13.075 -1.151 1.00 0.00 H new ATOM 567 N LYS A 39 -3.290 12.861 -1.403 1.00 0.00 N ATOM 568 CA LYS A 39 -2.093 12.188 -0.914 1.00 0.00 C ATOM 569 C LYS A 39 -1.907 12.428 0.581 1.00 0.00 C ATOM 570 O LYS A 39 -2.120 13.530 1.089 1.00 0.00 O ATOM 571 CB LYS A 39 -0.860 12.676 -1.677 1.00 0.00 C ATOM 572 CG LYS A 39 0.415 12.652 -0.852 1.00 0.00 C ATOM 573 CD LYS A 39 1.638 12.412 -1.721 1.00 0.00 C ATOM 574 CE LYS A 39 2.055 13.676 -2.457 1.00 0.00 C ATOM 575 NZ LYS A 39 3.479 13.621 -2.891 1.00 0.00 N ATOM 0 H LYS A 39 -3.128 13.487 -2.192 1.00 0.00 H new ATOM 0 HA LYS A 39 -2.215 11.118 -1.080 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -0.722 12.055 -2.562 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.038 13.693 -2.026 1.00 0.00 H new ATOM 0 HG2 LYS A 39 0.524 13.598 -0.322 1.00 0.00 H new ATOM 0 HG3 LYS A 39 0.346 11.870 -0.096 1.00 0.00 H new ATOM 0 HD2 LYS A 39 2.463 12.062 -1.101 1.00 0.00 H new ATOM 0 HD3 LYS A 39 1.424 11.623 -2.442 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.415 13.817 -3.328 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.906 14.540 -1.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 3.724 14.501 -3.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.092 13.512 -2.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 3.616 12.812 -3.530 1.00 0.00 H new ATOM 589 N PRO A 40 -1.499 11.375 1.305 1.00 0.00 N ATOM 590 CA PRO A 40 -1.273 11.448 2.751 1.00 0.00 C ATOM 591 C PRO A 40 -0.052 12.289 3.106 1.00 0.00 C ATOM 592 O PRO A 40 0.700 12.710 2.227 1.00 0.00 O ATOM 593 CB PRO A 40 -1.051 9.987 3.149 1.00 0.00 C ATOM 594 CG PRO A 40 -0.550 9.328 1.910 1.00 0.00 C ATOM 595 CD PRO A 40 -1.226 10.032 0.766 1.00 0.00 C ATOM 0 HA PRO A 40 -2.105 11.924 3.270 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.329 9.903 3.961 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.976 9.526 3.496 1.00 0.00 H new ATOM 0 HG2 PRO A 40 0.534 9.412 1.834 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.788 8.264 1.910 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.585 10.075 -0.114 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.143 9.525 0.468 1.00 0.00 H new ATOM 603 N SER A 41 0.140 12.529 4.399 1.00 0.00 N ATOM 604 CA SER A 41 1.269 13.323 4.869 1.00 0.00 C ATOM 605 C SER A 41 1.876 12.712 6.128 1.00 0.00 C ATOM 606 O SER A 41 1.160 12.312 7.045 1.00 0.00 O ATOM 607 CB SER A 41 0.828 14.761 5.149 1.00 0.00 C ATOM 608 OG SER A 41 0.659 15.486 3.943 1.00 0.00 O ATOM 0 H SER A 41 -0.471 12.185 5.140 1.00 0.00 H new ATOM 0 HA SER A 41 2.027 13.329 4.086 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.108 14.756 5.708 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.570 15.257 5.774 1.00 0.00 H new ATOM 0 HG SER A 41 0.375 16.401 4.149 1.00 0.00 H new ATOM 614 N GLY A 42 3.204 12.643 6.165 1.00 0.00 N ATOM 615 CA GLY A 42 3.886 12.079 7.315 1.00 0.00 C ATOM 616 C GLY A 42 5.340 12.502 7.392 1.00 0.00 C ATOM 617 O GLY A 42 5.994 12.736 6.376 1.00 0.00 O ATOM 0 H GLY A 42 3.819 12.968 5.419 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.372 12.388 8.226 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.829 10.991 7.270 1.00 0.00 H new ATOM 621 N PRO A 43 5.866 12.607 8.621 1.00 0.00 N ATOM 622 CA PRO A 43 7.256 13.006 8.856 1.00 0.00 C ATOM 623 C PRO A 43 8.249 11.935 8.416 1.00 0.00 C ATOM 624 O PRO A 43 8.677 11.105 9.218 1.00 0.00 O ATOM 625 CB PRO A 43 7.318 13.201 10.372 1.00 0.00 C ATOM 626 CG PRO A 43 6.235 12.333 10.911 1.00 0.00 C ATOM 627 CD PRO A 43 5.143 12.343 9.877 1.00 0.00 C ATOM 0 HA PRO A 43 7.526 13.895 8.287 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.291 12.912 10.769 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.161 14.245 10.643 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.597 11.320 11.086 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.871 12.711 11.866 1.00 0.00 H new ATOM 0 HD2 PRO A 43 4.613 11.391 9.843 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.401 13.114 10.083 1.00 0.00 H new ATOM 635 N SER A 44 8.612 11.960 7.137 1.00 0.00 N ATOM 636 CA SER A 44 9.552 10.989 6.590 1.00 0.00 C ATOM 637 C SER A 44 10.972 11.280 7.065 1.00 0.00 C ATOM 638 O SER A 44 11.393 12.435 7.124 1.00 0.00 O ATOM 639 CB SER A 44 9.500 11.002 5.061 1.00 0.00 C ATOM 640 OG SER A 44 10.122 9.850 4.519 1.00 0.00 O ATOM 0 H SER A 44 8.269 12.642 6.461 1.00 0.00 H new ATOM 0 HA SER A 44 9.264 10.000 6.947 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.463 11.049 4.730 1.00 0.00 H new ATOM 0 HB3 SER A 44 9.995 11.897 4.685 1.00 0.00 H new ATOM 0 HG SER A 44 10.074 9.882 3.541 1.00 0.00 H new ATOM 646 N SER A 45 11.705 10.224 7.402 1.00 0.00 N ATOM 647 CA SER A 45 13.077 10.366 7.875 1.00 0.00 C ATOM 648 C SER A 45 14.071 9.963 6.789 1.00 0.00 C ATOM 649 O SER A 45 14.897 10.766 6.359 1.00 0.00 O ATOM 650 CB SER A 45 13.298 9.513 9.126 1.00 0.00 C ATOM 651 OG SER A 45 14.625 9.645 9.605 1.00 0.00 O ATOM 0 H SER A 45 11.372 9.261 7.356 1.00 0.00 H new ATOM 0 HA SER A 45 13.243 11.414 8.124 1.00 0.00 H new ATOM 0 HB2 SER A 45 12.596 9.813 9.904 1.00 0.00 H new ATOM 0 HB3 SER A 45 13.093 8.467 8.898 1.00 0.00 H new ATOM 0 HG SER A 45 14.740 9.092 10.406 1.00 0.00 H new ATOM 657 N GLY A 46 13.983 8.711 6.350 1.00 0.00 N ATOM 658 CA GLY A 46 14.879 8.222 5.319 1.00 0.00 C ATOM 659 C GLY A 46 16.114 7.555 5.892 1.00 0.00 C ATOM 660 O GLY A 46 16.011 6.890 6.922 1.00 0.00 O ATOM 0 H GLY A 46 13.307 8.027 6.690 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.347 7.512 4.687 1.00 0.00 H new ATOM 0 HA3 GLY A 46 15.181 9.052 4.681 1.00 0.00 H new TER 664 GLY A 46 HETATM 665 ZN ZN A 201 2.682 3.305 -1.940 1.00 0.00 ZN