USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 314 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 24 HIS : no HD1:sc= 0 K(o=0,f=-0.59) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0 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 180:sc= -0.13 USER MOD Single : A 6 SER OG : rot -57:sc= 0.388 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -3.39 K(o=-3.4,f=-5.4!) USER MOD Single : A 16 SER OG : rot -48:sc= 0.822 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -2.3! C(o=-2.3!,f=-6.1!) USER MOD Single : A 32 GLN : amide:sc= -1.2 K(o=-1.2,f=-5!) USER MOD Single : A 33 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.389) USER MOD Single : A 36 THR OG1 : rot 25:sc= 1.13 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 2.112 -24.197 -15.793 1.00 0.00 N ATOM 2 CA GLY A 1 1.098 -23.782 -16.745 1.00 0.00 C ATOM 3 C GLY A 1 0.173 -22.722 -16.182 1.00 0.00 C ATOM 4 O GLY A 1 0.610 -21.620 -15.848 1.00 0.00 O ATOM 0 H1 GLY A 1 2.719 -24.922 -16.226 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.692 -23.377 -15.524 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.653 -24.590 -14.946 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.582 -23.397 -17.642 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.511 -24.649 -17.047 1.00 0.00 H new ATOM 8 N SER A 2 -1.110 -23.053 -16.077 1.00 0.00 N ATOM 9 CA SER A 2 -2.101 -22.119 -15.555 1.00 0.00 C ATOM 10 C SER A 2 -1.790 -21.750 -14.108 1.00 0.00 C ATOM 11 O SER A 2 -2.113 -22.494 -13.182 1.00 0.00 O ATOM 12 CB SER A 2 -3.503 -22.724 -15.649 1.00 0.00 C ATOM 13 OG SER A 2 -4.448 -21.933 -14.949 1.00 0.00 O ATOM 0 H SER A 2 -1.488 -23.961 -16.347 1.00 0.00 H new ATOM 0 HA SER A 2 -2.063 -21.213 -16.159 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.797 -22.807 -16.695 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.495 -23.734 -15.239 1.00 0.00 H new ATOM 0 HG SER A 2 -5.336 -22.340 -15.026 1.00 0.00 H new ATOM 19 N SER A 3 -1.159 -20.594 -13.921 1.00 0.00 N ATOM 20 CA SER A 3 -0.800 -20.126 -12.588 1.00 0.00 C ATOM 21 C SER A 3 -1.241 -18.681 -12.382 1.00 0.00 C ATOM 22 O SER A 3 -1.220 -17.875 -13.312 1.00 0.00 O ATOM 23 CB SER A 3 0.710 -20.246 -12.371 1.00 0.00 C ATOM 24 OG SER A 3 1.021 -20.350 -10.993 1.00 0.00 O ATOM 0 H SER A 3 -0.886 -19.965 -14.676 1.00 0.00 H new ATOM 0 HA SER A 3 -1.315 -20.752 -11.860 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.088 -21.121 -12.899 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.212 -19.376 -12.795 1.00 0.00 H new ATOM 0 HG SER A 3 1.992 -20.427 -10.882 1.00 0.00 H new ATOM 30 N GLY A 4 -1.642 -18.359 -11.155 1.00 0.00 N ATOM 31 CA GLY A 4 -2.083 -17.011 -10.849 1.00 0.00 C ATOM 32 C GLY A 4 -1.964 -16.684 -9.373 1.00 0.00 C ATOM 33 O GLY A 4 -2.943 -16.769 -8.631 1.00 0.00 O ATOM 0 H GLY A 4 -1.669 -19.008 -10.368 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.492 -16.299 -11.425 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.120 -16.891 -11.162 1.00 0.00 H new ATOM 37 N SER A 5 -0.762 -16.311 -8.946 1.00 0.00 N ATOM 38 CA SER A 5 -0.518 -15.975 -7.548 1.00 0.00 C ATOM 39 C SER A 5 -0.306 -14.474 -7.379 1.00 0.00 C ATOM 40 O SER A 5 -0.207 -13.735 -8.359 1.00 0.00 O ATOM 41 CB SER A 5 0.702 -16.735 -7.025 1.00 0.00 C ATOM 42 OG SER A 5 0.835 -16.584 -5.623 1.00 0.00 O ATOM 0 H SER A 5 0.058 -16.234 -9.548 1.00 0.00 H new ATOM 0 HA SER A 5 -1.395 -16.268 -6.971 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.609 -17.792 -7.273 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.602 -16.369 -7.520 1.00 0.00 H new ATOM 0 HG SER A 5 1.621 -17.081 -5.314 1.00 0.00 H new ATOM 48 N SER A 6 -0.238 -14.029 -6.128 1.00 0.00 N ATOM 49 CA SER A 6 -0.042 -12.616 -5.829 1.00 0.00 C ATOM 50 C SER A 6 -1.230 -11.788 -6.312 1.00 0.00 C ATOM 51 O SER A 6 -1.060 -10.705 -6.869 1.00 0.00 O ATOM 52 CB SER A 6 1.246 -12.108 -6.480 1.00 0.00 C ATOM 53 OG SER A 6 1.564 -10.802 -6.031 1.00 0.00 O ATOM 0 H SER A 6 -0.316 -14.627 -5.305 1.00 0.00 H new ATOM 0 HA SER A 6 0.039 -12.508 -4.747 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.067 -12.786 -6.247 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.133 -12.106 -7.564 1.00 0.00 H new ATOM 0 HG SER A 6 0.816 -10.199 -6.224 1.00 0.00 H new ATOM 59 N GLY A 7 -2.434 -12.309 -6.094 1.00 0.00 N ATOM 60 CA GLY A 7 -3.633 -11.607 -6.513 1.00 0.00 C ATOM 61 C GLY A 7 -4.100 -10.594 -5.487 1.00 0.00 C ATOM 62 O GLY A 7 -3.316 -10.133 -4.657 1.00 0.00 O ATOM 0 H GLY A 7 -2.600 -13.205 -5.635 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.442 -11.100 -7.459 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.429 -12.330 -6.694 1.00 0.00 H new ATOM 66 N THR A 8 -5.382 -10.245 -5.543 1.00 0.00 N ATOM 67 CA THR A 8 -5.952 -9.278 -4.613 1.00 0.00 C ATOM 68 C THR A 8 -6.305 -9.936 -3.284 1.00 0.00 C ATOM 69 O THR A 8 -6.072 -9.368 -2.218 1.00 0.00 O ATOM 70 CB THR A 8 -7.214 -8.615 -5.196 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.742 -7.664 -4.265 1.00 0.00 O ATOM 72 CG2 THR A 8 -8.273 -9.658 -5.520 1.00 0.00 C ATOM 0 H THR A 8 -6.045 -10.618 -6.223 1.00 0.00 H new ATOM 0 HA THR A 8 -5.193 -8.514 -4.447 1.00 0.00 H new ATOM 0 HB THR A 8 -6.937 -8.104 -6.118 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.543 -7.246 -4.644 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.155 -9.166 -5.930 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.878 -10.363 -6.251 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.546 -10.193 -4.611 1.00 0.00 H new ATOM 80 N GLY A 9 -6.869 -11.138 -3.355 1.00 0.00 N ATOM 81 CA GLY A 9 -7.244 -11.854 -2.150 1.00 0.00 C ATOM 82 C GLY A 9 -8.203 -11.063 -1.281 1.00 0.00 C ATOM 83 O GLY A 9 -8.831 -10.113 -1.746 1.00 0.00 O ATOM 0 H GLY A 9 -7.073 -11.629 -4.226 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.705 -12.803 -2.423 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.347 -12.088 -1.576 1.00 0.00 H new ATOM 87 N GLU A 10 -8.316 -11.457 -0.017 1.00 0.00 N ATOM 88 CA GLU A 10 -9.207 -10.779 0.917 1.00 0.00 C ATOM 89 C GLU A 10 -8.478 -9.653 1.644 1.00 0.00 C ATOM 90 O GLU A 10 -8.071 -9.804 2.795 1.00 0.00 O ATOM 91 CB GLU A 10 -9.770 -11.775 1.933 1.00 0.00 C ATOM 92 CG GLU A 10 -10.865 -11.194 2.812 1.00 0.00 C ATOM 93 CD GLU A 10 -12.120 -10.852 2.032 1.00 0.00 C ATOM 94 OE1 GLU A 10 -12.135 -9.795 1.367 1.00 0.00 O ATOM 95 OE2 GLU A 10 -13.085 -11.642 2.086 1.00 0.00 O ATOM 0 H GLU A 10 -7.802 -12.242 0.384 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.030 -10.348 0.347 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.164 -12.641 1.401 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.958 -12.133 2.567 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.113 -11.909 3.597 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.492 -10.296 3.305 1.00 0.00 H new ATOM 102 N ASN A 11 -8.317 -8.524 0.962 1.00 0.00 N ATOM 103 CA ASN A 11 -7.636 -7.371 1.541 1.00 0.00 C ATOM 104 C ASN A 11 -8.078 -6.079 0.860 1.00 0.00 C ATOM 105 O ASN A 11 -8.090 -5.968 -0.366 1.00 0.00 O ATOM 106 CB ASN A 11 -6.120 -7.533 1.418 1.00 0.00 C ATOM 107 CG ASN A 11 -5.566 -8.556 2.391 1.00 0.00 C ATOM 108 OD1 ASN A 11 -5.724 -9.762 2.197 1.00 0.00 O ATOM 109 ND2 ASN A 11 -4.915 -8.079 3.445 1.00 0.00 N ATOM 0 H ASN A 11 -8.649 -8.383 0.008 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.904 -7.314 2.596 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.871 -7.832 0.400 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.639 -6.571 1.594 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.522 -8.720 4.134 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.808 -7.072 3.565 1.00 0.00 H new ATOM 116 N PRO A 12 -8.448 -5.079 1.673 1.00 0.00 N ATOM 117 CA PRO A 12 -8.896 -3.776 1.171 1.00 0.00 C ATOM 118 C PRO A 12 -7.761 -2.976 0.542 1.00 0.00 C ATOM 119 O PRO A 12 -7.882 -2.484 -0.580 1.00 0.00 O ATOM 120 CB PRO A 12 -9.416 -3.072 2.427 1.00 0.00 C ATOM 121 CG PRO A 12 -8.678 -3.711 3.552 1.00 0.00 C ATOM 122 CD PRO A 12 -8.458 -5.142 3.144 1.00 0.00 C ATOM 0 HA PRO A 12 -9.642 -3.877 0.383 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.226 -1.999 2.387 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.493 -3.201 2.536 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.729 -3.206 3.732 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.251 -3.653 4.477 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.519 -5.532 3.536 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.252 -5.792 3.513 1.00 0.00 H new ATOM 130 N PHE A 13 -6.658 -2.848 1.272 1.00 0.00 N ATOM 131 CA PHE A 13 -5.501 -2.106 0.786 1.00 0.00 C ATOM 132 C PHE A 13 -4.244 -2.489 1.562 1.00 0.00 C ATOM 133 O PHE A 13 -4.249 -2.526 2.792 1.00 0.00 O ATOM 134 CB PHE A 13 -5.748 -0.601 0.902 1.00 0.00 C ATOM 135 CG PHE A 13 -7.118 -0.181 0.451 1.00 0.00 C ATOM 136 CD1 PHE A 13 -8.174 -0.140 1.347 1.00 0.00 C ATOM 137 CD2 PHE A 13 -7.350 0.171 -0.868 1.00 0.00 C ATOM 138 CE1 PHE A 13 -9.436 0.246 0.936 1.00 0.00 C ATOM 139 CE2 PHE A 13 -8.609 0.558 -1.285 1.00 0.00 C ATOM 140 CZ PHE A 13 -9.654 0.595 -0.382 1.00 0.00 C ATOM 0 H PHE A 13 -6.541 -3.249 2.203 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.351 -2.362 -0.263 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.607 -0.297 1.939 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.001 -0.072 0.310 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.009 -0.413 2.379 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.537 0.143 -1.579 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.250 0.275 1.645 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.776 0.831 -2.316 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.639 0.896 -0.706 1.00 0.00 H new ATOM 150 N ILE A 14 -3.169 -2.772 0.833 1.00 0.00 N ATOM 151 CA ILE A 14 -1.906 -3.151 1.453 1.00 0.00 C ATOM 152 C ILE A 14 -0.771 -2.248 0.983 1.00 0.00 C ATOM 153 O ILE A 14 -0.697 -1.884 -0.191 1.00 0.00 O ATOM 154 CB ILE A 14 -1.543 -4.615 1.142 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.619 -5.557 1.687 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.182 -4.960 1.729 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.398 -7.006 1.316 1.00 0.00 C ATOM 0 H ILE A 14 -3.148 -2.746 -0.186 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.036 -3.038 2.529 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.492 -4.739 0.060 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.651 -5.469 2.773 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.592 -5.239 1.313 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.060 -5.998 1.501 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.577 -4.307 1.297 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.207 -4.823 2.810 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.198 -7.615 1.736 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.396 -7.107 0.231 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.440 -7.341 1.714 1.00 0.00 H new ATOM 169 N CYS A 15 0.114 -1.889 1.908 1.00 0.00 N ATOM 170 CA CYS A 15 1.247 -1.029 1.590 1.00 0.00 C ATOM 171 C CYS A 15 2.299 -1.789 0.786 1.00 0.00 C ATOM 172 O CYS A 15 2.753 -2.858 1.194 1.00 0.00 O ATOM 173 CB CYS A 15 1.871 -0.477 2.873 1.00 0.00 C ATOM 174 SG CYS A 15 3.114 0.826 2.595 1.00 0.00 S ATOM 0 H CYS A 15 0.068 -2.181 2.884 1.00 0.00 H new ATOM 0 HA CYS A 15 0.882 -0.199 0.985 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.079 -0.079 3.507 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.336 -1.297 3.420 1.00 0.00 H new ATOM 179 N SER A 16 2.680 -1.230 -0.357 1.00 0.00 N ATOM 180 CA SER A 16 3.675 -1.856 -1.220 1.00 0.00 C ATOM 181 C SER A 16 5.088 -1.500 -0.768 1.00 0.00 C ATOM 182 O SER A 16 5.992 -1.343 -1.588 1.00 0.00 O ATOM 183 CB SER A 16 3.467 -1.421 -2.672 1.00 0.00 C ATOM 184 OG SER A 16 4.361 -2.098 -3.540 1.00 0.00 O ATOM 0 H SER A 16 2.315 -0.344 -0.708 1.00 0.00 H new ATOM 0 HA SER A 16 3.552 -2.937 -1.150 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.439 -1.625 -2.972 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.617 -0.345 -2.758 1.00 0.00 H new ATOM 0 HG SER A 16 5.268 -2.061 -3.170 1.00 0.00 H new ATOM 190 N GLU A 17 5.269 -1.374 0.543 1.00 0.00 N ATOM 191 CA GLU A 17 6.571 -1.035 1.105 1.00 0.00 C ATOM 192 C GLU A 17 6.899 -1.930 2.296 1.00 0.00 C ATOM 193 O GLU A 17 7.953 -2.566 2.338 1.00 0.00 O ATOM 194 CB GLU A 17 6.600 0.434 1.533 1.00 0.00 C ATOM 195 CG GLU A 17 6.757 1.403 0.373 1.00 0.00 C ATOM 196 CD GLU A 17 8.169 1.427 -0.180 1.00 0.00 C ATOM 197 OE1 GLU A 17 8.805 0.354 -0.228 1.00 0.00 O ATOM 198 OE2 GLU A 17 8.638 2.519 -0.563 1.00 0.00 O ATOM 0 H GLU A 17 4.531 -1.502 1.235 1.00 0.00 H new ATOM 0 HA GLU A 17 7.324 -1.196 0.334 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.679 0.666 2.067 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.421 0.583 2.234 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.064 1.128 -0.422 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.483 2.405 0.702 1.00 0.00 H new ATOM 205 N CYS A 18 5.989 -1.974 3.264 1.00 0.00 N ATOM 206 CA CYS A 18 6.180 -2.789 4.457 1.00 0.00 C ATOM 207 C CYS A 18 5.244 -3.994 4.449 1.00 0.00 C ATOM 208 O CYS A 18 5.674 -5.129 4.648 1.00 0.00 O ATOM 209 CB CYS A 18 5.941 -1.952 5.716 1.00 0.00 C ATOM 210 SG CYS A 18 4.344 -1.076 5.733 1.00 0.00 S ATOM 0 H CYS A 18 5.112 -1.454 3.245 1.00 0.00 H new ATOM 0 HA CYS A 18 7.208 -3.150 4.458 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.995 -2.603 6.588 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.745 -1.222 5.812 1.00 0.00 H new ATOM 215 N GLY A 19 3.961 -3.737 4.215 1.00 0.00 N ATOM 216 CA GLY A 19 2.983 -4.810 4.185 1.00 0.00 C ATOM 217 C GLY A 19 1.891 -4.629 5.220 1.00 0.00 C ATOM 218 O GLY A 19 1.463 -5.592 5.857 1.00 0.00 O ATOM 0 H GLY A 19 3.581 -2.806 4.046 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.534 -4.860 3.193 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.487 -5.761 4.356 1.00 0.00 H new ATOM 222 N LYS A 20 1.439 -3.391 5.391 1.00 0.00 N ATOM 223 CA LYS A 20 0.390 -3.086 6.356 1.00 0.00 C ATOM 224 C LYS A 20 -0.970 -2.995 5.672 1.00 0.00 C ATOM 225 O LYS A 20 -1.057 -2.710 4.477 1.00 0.00 O ATOM 226 CB LYS A 20 0.699 -1.771 7.077 1.00 0.00 C ATOM 227 CG LYS A 20 0.076 -1.674 8.459 1.00 0.00 C ATOM 228 CD LYS A 20 0.635 -0.498 9.241 1.00 0.00 C ATOM 229 CE LYS A 20 0.420 -0.670 10.737 1.00 0.00 C ATOM 230 NZ LYS A 20 1.501 -1.483 11.362 1.00 0.00 N ATOM 0 H LYS A 20 1.783 -2.582 4.873 1.00 0.00 H new ATOM 0 HA LYS A 20 0.356 -3.895 7.086 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.780 -1.661 7.166 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.343 -0.940 6.468 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.005 -1.569 8.365 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.260 -2.598 9.008 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.700 -0.396 9.035 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.156 0.423 8.907 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.380 0.310 11.213 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.543 -1.149 10.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.319 -1.578 12.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.523 -2.427 10.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.417 -1.013 11.216 1.00 0.00 H new ATOM 244 N VAL A 21 -2.029 -3.239 6.437 1.00 0.00 N ATOM 245 CA VAL A 21 -3.386 -3.182 5.904 1.00 0.00 C ATOM 246 C VAL A 21 -4.175 -2.039 6.532 1.00 0.00 C ATOM 247 O VAL A 21 -4.144 -1.843 7.747 1.00 0.00 O ATOM 248 CB VAL A 21 -4.139 -4.504 6.144 1.00 0.00 C ATOM 249 CG1 VAL A 21 -5.544 -4.430 5.568 1.00 0.00 C ATOM 250 CG2 VAL A 21 -3.368 -5.671 5.546 1.00 0.00 C ATOM 0 H VAL A 21 -1.974 -3.478 7.427 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.298 -3.012 4.831 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.222 -4.666 7.219 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.061 -5.373 5.747 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.092 -3.619 6.048 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.488 -4.245 4.495 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.914 -6.597 5.725 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.252 -5.519 4.473 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.384 -5.734 6.012 1.00 0.00 H new ATOM 260 N PHE A 22 -4.883 -1.287 5.696 1.00 0.00 N ATOM 261 CA PHE A 22 -5.681 -0.162 6.169 1.00 0.00 C ATOM 262 C PHE A 22 -7.117 -0.263 5.663 1.00 0.00 C ATOM 263 O PHE A 22 -7.356 -0.505 4.479 1.00 0.00 O ATOM 264 CB PHE A 22 -5.060 1.160 5.712 1.00 0.00 C ATOM 265 CG PHE A 22 -3.680 1.394 6.258 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.568 0.884 5.607 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.495 2.124 7.421 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.298 1.097 6.107 1.00 0.00 C ATOM 269 CE2 PHE A 22 -2.227 2.341 7.925 1.00 0.00 C ATOM 270 CZ PHE A 22 -1.127 1.827 7.267 1.00 0.00 C ATOM 0 H PHE A 22 -4.920 -1.436 4.688 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.695 -0.192 7.259 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.019 1.176 4.623 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.708 1.982 6.018 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.696 0.314 4.699 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.352 2.528 7.940 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.439 0.693 5.591 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.096 2.912 8.832 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.135 1.996 7.659 1.00 0.00 H new ATOM 280 N THR A 23 -8.072 -0.077 6.569 1.00 0.00 N ATOM 281 CA THR A 23 -9.485 -0.149 6.217 1.00 0.00 C ATOM 282 C THR A 23 -9.831 0.858 5.126 1.00 0.00 C ATOM 283 O THR A 23 -10.502 0.523 4.149 1.00 0.00 O ATOM 284 CB THR A 23 -10.383 0.109 7.442 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.963 -0.712 8.538 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.840 -0.180 7.114 1.00 0.00 C ATOM 0 H THR A 23 -7.892 0.125 7.553 1.00 0.00 H new ATOM 0 HA THR A 23 -9.668 -1.158 5.848 1.00 0.00 H new ATOM 0 HB THR A 23 -10.291 1.159 7.719 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.537 -0.541 9.314 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.455 0.009 7.994 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.164 0.466 6.298 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.946 -1.223 6.815 1.00 0.00 H new ATOM 294 N HIS A 24 -9.370 2.093 5.299 1.00 0.00 N ATOM 295 CA HIS A 24 -9.631 3.149 4.327 1.00 0.00 C ATOM 296 C HIS A 24 -8.458 3.302 3.363 1.00 0.00 C ATOM 297 O HIS A 24 -7.300 3.129 3.745 1.00 0.00 O ATOM 298 CB HIS A 24 -9.895 4.475 5.042 1.00 0.00 C ATOM 299 CG HIS A 24 -10.827 5.381 4.298 1.00 0.00 C ATOM 300 ND1 HIS A 24 -10.393 6.350 3.419 1.00 0.00 N ATOM 301 CD2 HIS A 24 -12.179 5.459 4.304 1.00 0.00 C ATOM 302 CE1 HIS A 24 -11.436 6.987 2.919 1.00 0.00 C ATOM 303 NE2 HIS A 24 -12.532 6.465 3.439 1.00 0.00 N ATOM 0 H HIS A 24 -8.814 2.387 6.102 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.516 2.871 3.754 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.311 4.270 6.028 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.947 4.990 5.197 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.854 4.844 4.882 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.399 7.797 2.206 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.486 6.761 3.232 1.00 0.00 H new ATOM 311 N LYS A 25 -8.765 3.627 2.112 1.00 0.00 N ATOM 312 CA LYS A 25 -7.738 3.804 1.093 1.00 0.00 C ATOM 313 C LYS A 25 -6.858 5.009 1.411 1.00 0.00 C ATOM 314 O LYS A 25 -5.631 4.908 1.427 1.00 0.00 O ATOM 315 CB LYS A 25 -8.382 3.979 -0.285 1.00 0.00 C ATOM 316 CG LYS A 25 -7.376 4.164 -1.407 1.00 0.00 C ATOM 317 CD LYS A 25 -8.025 3.997 -2.771 1.00 0.00 C ATOM 318 CE LYS A 25 -7.026 4.224 -3.895 1.00 0.00 C ATOM 319 NZ LYS A 25 -7.695 4.308 -5.223 1.00 0.00 N ATOM 0 H LYS A 25 -9.718 3.773 1.779 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.113 2.911 1.084 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.999 3.107 -0.502 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.047 4.842 -0.259 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.928 5.155 -1.335 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.569 3.440 -1.296 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.447 2.995 -2.854 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.852 4.700 -2.870 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.472 5.144 -3.708 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.300 3.411 -3.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.980 4.463 -5.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.203 3.420 -5.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.370 5.099 -5.222 1.00 0.00 H new ATOM 333 N THR A 26 -7.493 6.149 1.664 1.00 0.00 N ATOM 334 CA THR A 26 -6.768 7.373 1.982 1.00 0.00 C ATOM 335 C THR A 26 -5.780 7.147 3.121 1.00 0.00 C ATOM 336 O THR A 26 -4.613 7.524 3.027 1.00 0.00 O ATOM 337 CB THR A 26 -7.730 8.511 2.371 1.00 0.00 C ATOM 338 OG1 THR A 26 -8.715 8.691 1.347 1.00 0.00 O ATOM 339 CG2 THR A 26 -6.971 9.812 2.584 1.00 0.00 C ATOM 0 H THR A 26 -8.508 6.250 1.655 1.00 0.00 H new ATOM 0 HA THR A 26 -6.223 7.659 1.083 1.00 0.00 H new ATOM 0 HB THR A 26 -8.222 8.238 3.305 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.324 9.415 1.602 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.671 10.601 2.858 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.241 9.681 3.383 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.456 10.087 1.664 1.00 0.00 H new ATOM 347 N ASN A 27 -6.256 6.528 4.197 1.00 0.00 N ATOM 348 CA ASN A 27 -5.414 6.252 5.355 1.00 0.00 C ATOM 349 C ASN A 27 -4.106 5.590 4.931 1.00 0.00 C ATOM 350 O ASN A 27 -3.031 5.951 5.411 1.00 0.00 O ATOM 351 CB ASN A 27 -6.155 5.354 6.348 1.00 0.00 C ATOM 352 CG ASN A 27 -7.454 5.972 6.829 1.00 0.00 C ATOM 353 OD1 ASN A 27 -7.963 6.919 6.229 1.00 0.00 O ATOM 354 ND2 ASN A 27 -7.996 5.437 7.916 1.00 0.00 N ATOM 0 H ASN A 27 -7.220 6.208 4.291 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.180 7.201 5.838 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.365 4.393 5.878 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.511 5.156 7.205 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.870 5.810 8.287 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.539 4.653 8.381 1.00 0.00 H new ATOM 361 N LEU A 28 -4.206 4.620 4.029 1.00 0.00 N ATOM 362 CA LEU A 28 -3.032 3.907 3.538 1.00 0.00 C ATOM 363 C LEU A 28 -2.074 4.859 2.829 1.00 0.00 C ATOM 364 O LEU A 28 -0.880 4.892 3.130 1.00 0.00 O ATOM 365 CB LEU A 28 -3.452 2.786 2.587 1.00 0.00 C ATOM 366 CG LEU A 28 -2.341 2.186 1.724 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.480 1.239 2.545 1.00 0.00 C ATOM 368 CD2 LEU A 28 -2.930 1.467 0.520 1.00 0.00 C ATOM 0 H LEU A 28 -5.088 4.309 3.623 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.516 3.473 4.395 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.899 1.985 3.176 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.230 3.169 1.927 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.709 2.998 1.363 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.695 0.822 1.914 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.028 1.784 3.374 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.099 0.431 2.936 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.125 1.047 -0.082 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.586 0.665 0.860 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.502 2.173 -0.081 1.00 0.00 H new ATOM 380 N ILE A 29 -2.605 5.633 1.889 1.00 0.00 N ATOM 381 CA ILE A 29 -1.797 6.588 1.140 1.00 0.00 C ATOM 382 C ILE A 29 -0.989 7.479 2.077 1.00 0.00 C ATOM 383 O ILE A 29 0.180 7.768 1.820 1.00 0.00 O ATOM 384 CB ILE A 29 -2.671 7.474 0.233 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.451 6.612 -0.762 1.00 0.00 C ATOM 386 CG2 ILE A 29 -1.810 8.492 -0.501 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.661 7.307 -1.345 1.00 0.00 C ATOM 0 H ILE A 29 -3.591 5.618 1.628 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.115 6.007 0.519 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.385 8.012 0.856 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.786 6.316 -1.573 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.772 5.697 -0.264 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.442 9.111 -1.138 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.296 9.124 0.224 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.075 7.972 -1.115 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.165 6.637 -2.041 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.347 7.579 -0.542 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.345 8.207 -1.872 1.00 0.00 H new ATOM 399 N ILE A 30 -1.619 7.909 3.165 1.00 0.00 N ATOM 400 CA ILE A 30 -0.958 8.765 4.142 1.00 0.00 C ATOM 401 C ILE A 30 0.187 8.029 4.831 1.00 0.00 C ATOM 402 O ILE A 30 1.248 8.603 5.077 1.00 0.00 O ATOM 403 CB ILE A 30 -1.947 9.268 5.210 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.078 10.063 4.555 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.223 10.120 6.243 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.305 10.200 5.430 1.00 0.00 C ATOM 0 H ILE A 30 -2.586 7.679 3.392 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.561 9.620 3.596 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.380 8.406 5.717 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.712 11.057 4.299 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.360 9.577 3.621 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -1.935 10.468 6.991 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.449 9.525 6.728 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.765 10.978 5.751 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.066 10.775 4.902 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.696 9.210 5.666 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -4.038 10.714 6.353 1.00 0.00 H new ATOM 418 N HIS A 31 -0.036 6.755 5.138 1.00 0.00 N ATOM 419 CA HIS A 31 0.978 5.940 5.797 1.00 0.00 C ATOM 420 C HIS A 31 2.172 5.709 4.876 1.00 0.00 C ATOM 421 O HIS A 31 3.322 5.881 5.280 1.00 0.00 O ATOM 422 CB HIS A 31 0.384 4.598 6.227 1.00 0.00 C ATOM 423 CG HIS A 31 1.390 3.490 6.292 1.00 0.00 C ATOM 424 ND1 HIS A 31 1.915 3.019 7.477 1.00 0.00 N ATOM 425 CD2 HIS A 31 1.966 2.759 5.310 1.00 0.00 C ATOM 426 CE1 HIS A 31 2.772 2.047 7.220 1.00 0.00 C ATOM 427 NE2 HIS A 31 2.821 1.869 5.912 1.00 0.00 N ATOM 0 H HIS A 31 -0.909 6.265 4.941 1.00 0.00 H new ATOM 0 HA HIS A 31 1.322 6.477 6.681 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.081 4.713 7.206 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.406 4.320 5.530 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.679 3.367 8.406 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.787 2.857 4.250 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.337 1.492 7.955 1.00 0.00 H new ATOM 435 N GLN A 32 1.891 5.317 3.637 1.00 0.00 N ATOM 436 CA GLN A 32 2.942 5.061 2.660 1.00 0.00 C ATOM 437 C GLN A 32 3.955 6.201 2.638 1.00 0.00 C ATOM 438 O GLN A 32 5.086 6.033 2.182 1.00 0.00 O ATOM 439 CB GLN A 32 2.339 4.872 1.267 1.00 0.00 C ATOM 440 CG GLN A 32 1.676 3.518 1.069 1.00 0.00 C ATOM 441 CD GLN A 32 0.813 3.467 -0.176 1.00 0.00 C ATOM 442 OE1 GLN A 32 -0.198 4.164 -0.273 1.00 0.00 O ATOM 443 NE2 GLN A 32 1.208 2.641 -1.137 1.00 0.00 N ATOM 0 H GLN A 32 0.944 5.170 3.287 1.00 0.00 H new ATOM 0 HA GLN A 32 3.458 4.146 2.952 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.604 5.657 1.089 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.124 4.995 0.521 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.444 2.747 1.006 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.064 3.287 1.941 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.052 2.082 -1.014 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.667 2.565 -1.998 1.00 0.00 H new ATOM 452 N LYS A 33 3.541 7.362 3.134 1.00 0.00 N ATOM 453 CA LYS A 33 4.411 8.532 3.173 1.00 0.00 C ATOM 454 C LYS A 33 5.720 8.212 3.889 1.00 0.00 C ATOM 455 O LYS A 33 6.770 8.764 3.557 1.00 0.00 O ATOM 456 CB LYS A 33 3.705 9.695 3.874 1.00 0.00 C ATOM 457 CG LYS A 33 2.420 10.127 3.190 1.00 0.00 C ATOM 458 CD LYS A 33 2.683 11.160 2.108 1.00 0.00 C ATOM 459 CE LYS A 33 1.431 11.961 1.785 1.00 0.00 C ATOM 460 NZ LYS A 33 0.350 11.099 1.230 1.00 0.00 N ATOM 0 H LYS A 33 2.608 7.518 3.515 1.00 0.00 H new ATOM 0 HA LYS A 33 4.639 8.819 2.147 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.481 9.407 4.901 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.385 10.546 3.922 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.930 9.257 2.752 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.734 10.540 3.930 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.474 11.835 2.433 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.040 10.661 1.207 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.073 12.456 2.688 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.676 12.744 1.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.043 11.542 0.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.740 10.166 0.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.403 10.987 1.939 1.00 0.00 H new ATOM 474 N ILE A 34 5.650 7.318 4.869 1.00 0.00 N ATOM 475 CA ILE A 34 6.831 6.925 5.629 1.00 0.00 C ATOM 476 C ILE A 34 7.863 6.252 4.730 1.00 0.00 C ATOM 477 O ILE A 34 9.000 6.017 5.141 1.00 0.00 O ATOM 478 CB ILE A 34 6.466 5.968 6.779 1.00 0.00 C ATOM 479 CG1 ILE A 34 6.067 4.598 6.226 1.00 0.00 C ATOM 480 CG2 ILE A 34 5.341 6.554 7.619 1.00 0.00 C ATOM 481 CD1 ILE A 34 5.954 3.527 7.288 1.00 0.00 C ATOM 0 H ILE A 34 4.789 6.852 5.156 1.00 0.00 H new ATOM 0 HA ILE A 34 7.257 7.837 6.047 1.00 0.00 H new ATOM 0 HB ILE A 34 7.341 5.840 7.416 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.111 4.688 5.709 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.802 4.286 5.484 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.094 5.866 8.428 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.659 7.508 8.039 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.462 6.708 6.993 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.668 2.583 6.824 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.915 3.409 7.789 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.198 3.816 8.018 1.00 0.00 H new ATOM 493 N HIS A 35 7.460 5.945 3.501 1.00 0.00 N ATOM 494 CA HIS A 35 8.351 5.301 2.543 1.00 0.00 C ATOM 495 C HIS A 35 8.672 6.239 1.384 1.00 0.00 C ATOM 496 O HIS A 35 9.769 6.200 0.825 1.00 0.00 O ATOM 497 CB HIS A 35 7.718 4.014 2.012 1.00 0.00 C ATOM 498 CG HIS A 35 7.243 3.090 3.091 1.00 0.00 C ATOM 499 ND1 HIS A 35 8.093 2.488 3.994 1.00 0.00 N ATOM 500 CD2 HIS A 35 5.998 2.668 3.409 1.00 0.00 C ATOM 501 CE1 HIS A 35 7.391 1.734 4.821 1.00 0.00 C ATOM 502 NE2 HIS A 35 6.116 1.826 4.488 1.00 0.00 N ATOM 0 H HIS A 35 6.522 6.132 3.145 1.00 0.00 H new ATOM 0 HA HIS A 35 9.280 5.055 3.057 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.876 4.271 1.369 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.445 3.491 1.391 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.106 2.606 4.020 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.081 2.942 2.908 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.791 1.143 5.631 1.00 0.00 H new ATOM 510 N THR A 36 7.709 7.084 1.028 1.00 0.00 N ATOM 511 CA THR A 36 7.889 8.031 -0.065 1.00 0.00 C ATOM 512 C THR A 36 9.204 8.789 0.075 1.00 0.00 C ATOM 513 O THR A 36 9.352 9.637 0.954 1.00 0.00 O ATOM 514 CB THR A 36 6.730 9.043 -0.127 1.00 0.00 C ATOM 515 OG1 THR A 36 6.736 9.868 1.043 1.00 0.00 O ATOM 516 CG2 THR A 36 5.392 8.328 -0.242 1.00 0.00 C ATOM 0 H THR A 36 6.796 7.131 1.481 1.00 0.00 H new ATOM 0 HA THR A 36 7.904 7.450 -0.987 1.00 0.00 H new ATOM 0 HB THR A 36 6.869 9.666 -1.011 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.641 9.896 1.419 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.589 9.064 -0.284 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.379 7.724 -1.149 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.248 7.683 0.625 1.00 0.00 H new ATOM 524 N GLY A 37 10.157 8.479 -0.799 1.00 0.00 N ATOM 525 CA GLY A 37 11.447 9.141 -0.755 1.00 0.00 C ATOM 526 C GLY A 37 11.352 10.619 -1.077 1.00 0.00 C ATOM 527 O GLY A 37 10.421 11.054 -1.755 1.00 0.00 O ATOM 0 H GLY A 37 10.058 7.781 -1.536 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.882 9.016 0.236 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.123 8.661 -1.463 1.00 0.00 H new ATOM 531 N GLU A 38 12.316 11.394 -0.590 1.00 0.00 N ATOM 532 CA GLU A 38 12.334 12.832 -0.828 1.00 0.00 C ATOM 533 C GLU A 38 13.684 13.274 -1.386 1.00 0.00 C ATOM 534 O GLU A 38 14.219 14.311 -0.995 1.00 0.00 O ATOM 535 CB GLU A 38 12.032 13.590 0.466 1.00 0.00 C ATOM 536 CG GLU A 38 13.053 13.350 1.565 1.00 0.00 C ATOM 537 CD GLU A 38 12.721 12.139 2.416 1.00 0.00 C ATOM 538 OE1 GLU A 38 11.520 11.876 2.631 1.00 0.00 O ATOM 539 OE2 GLU A 38 13.664 11.454 2.865 1.00 0.00 O ATOM 0 H GLU A 38 13.095 11.050 -0.028 1.00 0.00 H new ATOM 0 HA GLU A 38 11.563 13.062 -1.563 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.988 14.657 0.250 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.046 13.297 0.827 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.038 13.216 1.118 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.110 14.233 2.202 1.00 0.00 H new ATOM 546 N ARG A 39 14.229 12.479 -2.301 1.00 0.00 N ATOM 547 CA ARG A 39 15.516 12.787 -2.912 1.00 0.00 C ATOM 548 C ARG A 39 15.395 12.854 -4.431 1.00 0.00 C ATOM 549 O ARG A 39 14.539 12.212 -5.039 1.00 0.00 O ATOM 550 CB ARG A 39 16.555 11.735 -2.518 1.00 0.00 C ATOM 551 CG ARG A 39 16.169 10.319 -2.914 1.00 0.00 C ATOM 552 CD ARG A 39 17.306 9.341 -2.662 1.00 0.00 C ATOM 553 NE ARG A 39 16.820 7.978 -2.459 1.00 0.00 N ATOM 554 CZ ARG A 39 16.413 7.511 -1.285 1.00 0.00 C ATOM 555 NH1 ARG A 39 16.432 8.292 -0.213 1.00 0.00 N ATOM 556 NH2 ARG A 39 15.984 6.259 -1.180 1.00 0.00 N ATOM 0 H ARG A 39 13.799 11.617 -2.635 1.00 0.00 H new ATOM 0 HA ARG A 39 15.839 13.762 -2.548 1.00 0.00 H new ATOM 0 HB2 ARG A 39 17.508 11.986 -2.983 1.00 0.00 H new ATOM 0 HB3 ARG A 39 16.707 11.773 -1.439 1.00 0.00 H new ATOM 0 HG2 ARG A 39 15.289 10.009 -2.350 1.00 0.00 H new ATOM 0 HG3 ARG A 39 15.895 10.297 -3.969 1.00 0.00 H new ATOM 0 HD2 ARG A 39 17.994 9.359 -3.508 1.00 0.00 H new ATOM 0 HD3 ARG A 39 17.870 9.659 -1.785 1.00 0.00 H new ATOM 0 HE ARG A 39 16.792 7.351 -3.263 1.00 0.00 H new ATOM 0 HH11 ARG A 39 16.760 9.255 -0.289 1.00 0.00 H new ATOM 0 HH12 ARG A 39 16.118 7.930 0.688 1.00 0.00 H new ATOM 0 HH21 ARG A 39 15.967 5.655 -2.002 1.00 0.00 H new ATOM 0 HH22 ARG A 39 15.671 5.901 -0.277 1.00 0.00 H new ATOM 570 N PRO A 40 16.273 13.650 -5.060 1.00 0.00 N ATOM 571 CA PRO A 40 16.285 13.821 -6.516 1.00 0.00 C ATOM 572 C PRO A 40 16.754 12.565 -7.243 1.00 0.00 C ATOM 573 O PRO A 40 16.108 12.102 -8.182 1.00 0.00 O ATOM 574 CB PRO A 40 17.277 14.966 -6.731 1.00 0.00 C ATOM 575 CG PRO A 40 18.174 14.918 -5.542 1.00 0.00 C ATOM 576 CD PRO A 40 17.321 14.445 -4.398 1.00 0.00 C ATOM 0 HA PRO A 40 15.289 14.023 -6.911 1.00 0.00 H new ATOM 0 HB2 PRO A 40 17.838 14.835 -7.656 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.765 15.926 -6.802 1.00 0.00 H new ATOM 0 HG2 PRO A 40 19.010 14.240 -5.711 1.00 0.00 H new ATOM 0 HG3 PRO A 40 18.597 15.900 -5.333 1.00 0.00 H new ATOM 0 HD2 PRO A 40 17.894 13.845 -3.691 1.00 0.00 H new ATOM 0 HD3 PRO A 40 16.899 15.280 -3.839 1.00 0.00 H new ATOM 584 N SER A 41 17.883 12.019 -6.802 1.00 0.00 N ATOM 585 CA SER A 41 18.440 10.818 -7.413 1.00 0.00 C ATOM 586 C SER A 41 17.985 9.567 -6.668 1.00 0.00 C ATOM 587 O SER A 41 18.788 8.690 -6.354 1.00 0.00 O ATOM 588 CB SER A 41 19.968 10.889 -7.426 1.00 0.00 C ATOM 589 OG SER A 41 20.425 11.875 -8.336 1.00 0.00 O ATOM 0 H SER A 41 18.429 12.389 -6.024 1.00 0.00 H new ATOM 0 HA SER A 41 18.076 10.761 -8.439 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.333 11.117 -6.425 1.00 0.00 H new ATOM 0 HB3 SER A 41 20.378 9.917 -7.701 1.00 0.00 H new ATOM 0 HG SER A 41 21.405 11.902 -8.324 1.00 0.00 H new ATOM 595 N GLY A 42 16.687 9.493 -6.387 1.00 0.00 N ATOM 596 CA GLY A 42 16.145 8.347 -5.681 1.00 0.00 C ATOM 597 C GLY A 42 15.601 7.290 -6.621 1.00 0.00 C ATOM 598 O GLY A 42 15.626 7.444 -7.843 1.00 0.00 O ATOM 0 H GLY A 42 16.002 10.206 -6.636 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.923 7.908 -5.057 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.350 8.679 -5.013 1.00 0.00 H new ATOM 602 N PRO A 43 15.095 6.187 -6.050 1.00 0.00 N ATOM 603 CA PRO A 43 14.534 5.079 -6.828 1.00 0.00 C ATOM 604 C PRO A 43 13.217 5.452 -7.501 1.00 0.00 C ATOM 605 O PRO A 43 12.140 5.179 -6.972 1.00 0.00 O ATOM 606 CB PRO A 43 14.307 3.988 -5.778 1.00 0.00 C ATOM 607 CG PRO A 43 14.149 4.725 -4.493 1.00 0.00 C ATOM 608 CD PRO A 43 15.032 5.937 -4.600 1.00 0.00 C ATOM 0 HA PRO A 43 15.194 4.777 -7.641 1.00 0.00 H new ATOM 0 HB2 PRO A 43 13.420 3.397 -6.007 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.149 3.297 -5.737 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.110 5.012 -4.333 1.00 0.00 H new ATOM 0 HG3 PRO A 43 14.441 4.102 -3.647 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.613 6.788 -4.063 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.021 5.752 -4.181 1.00 0.00 H new ATOM 616 N SER A 44 13.312 6.076 -8.671 1.00 0.00 N ATOM 617 CA SER A 44 12.128 6.489 -9.415 1.00 0.00 C ATOM 618 C SER A 44 11.961 5.652 -10.679 1.00 0.00 C ATOM 619 O SER A 44 12.935 5.348 -11.369 1.00 0.00 O ATOM 620 CB SER A 44 12.221 7.972 -9.781 1.00 0.00 C ATOM 621 OG SER A 44 10.945 8.501 -10.095 1.00 0.00 O ATOM 0 H SER A 44 14.196 6.306 -9.124 1.00 0.00 H new ATOM 0 HA SER A 44 11.257 6.333 -8.779 1.00 0.00 H new ATOM 0 HB2 SER A 44 12.654 8.528 -8.950 1.00 0.00 H new ATOM 0 HB3 SER A 44 12.890 8.098 -10.632 1.00 0.00 H new ATOM 0 HG SER A 44 11.032 9.450 -10.324 1.00 0.00 H new ATOM 627 N SER A 45 10.720 5.282 -10.977 1.00 0.00 N ATOM 628 CA SER A 45 10.424 4.476 -12.155 1.00 0.00 C ATOM 629 C SER A 45 10.507 5.318 -13.424 1.00 0.00 C ATOM 630 O SER A 45 9.577 6.052 -13.757 1.00 0.00 O ATOM 631 CB SER A 45 9.034 3.849 -12.035 1.00 0.00 C ATOM 632 OG SER A 45 8.916 2.705 -12.863 1.00 0.00 O ATOM 0 H SER A 45 9.903 5.528 -10.418 1.00 0.00 H new ATOM 0 HA SER A 45 11.168 3.682 -12.217 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.845 3.572 -10.998 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.276 4.582 -12.312 1.00 0.00 H new ATOM 0 HG SER A 45 8.019 2.322 -12.766 1.00 0.00 H new ATOM 638 N GLY A 46 11.629 5.207 -14.129 1.00 0.00 N ATOM 639 CA GLY A 46 11.814 5.964 -15.354 1.00 0.00 C ATOM 640 C GLY A 46 12.378 7.348 -15.101 1.00 0.00 C ATOM 641 O GLY A 46 11.604 8.293 -14.960 1.00 0.00 O ATOM 0 H GLY A 46 12.413 4.607 -13.874 1.00 0.00 H new ATOM 0 HA2 GLY A 46 12.484 5.418 -16.017 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.858 6.053 -15.870 1.00 0.00 H new TER 645 GLY A 46 HETATM 646 ZN ZN A 201 4.239 0.927 4.687 1.00 0.00 ZN