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 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 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.25 X(o=-1.3,f=-1.3!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc=0.000751 K(o=0.00075,f=-1.3) USER MOD Single : A 25 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.72) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.192 K(o=-0.19,f=-1.8!) USER MOD Single : A 32 GLN : amide:sc= -0.657 K(o=-0.66,f=-0.023) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -58:sc= 1.22 USER MOD Single : A 41 SER OG : rot -61:sc= 0.811 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 22:sc= 0.136 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.087 -27.565 -16.502 1.00 0.00 N ATOM 2 CA GLY A 1 -6.448 -26.732 -15.370 1.00 0.00 C ATOM 3 C GLY A 1 -5.944 -25.310 -15.513 1.00 0.00 C ATOM 4 O GLY A 1 -6.174 -24.662 -16.535 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.454 -28.527 -16.356 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.496 -27.166 -17.371 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.051 -27.600 -16.591 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.533 -26.721 -15.262 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.042 -27.168 -14.458 1.00 0.00 H new ATOM 8 N SER A 2 -5.256 -24.821 -14.486 1.00 0.00 N ATOM 9 CA SER A 2 -4.723 -23.463 -14.500 1.00 0.00 C ATOM 10 C SER A 2 -5.682 -22.511 -15.207 1.00 0.00 C ATOM 11 O SER A 2 -5.262 -21.654 -15.986 1.00 0.00 O ATOM 12 CB SER A 2 -3.357 -23.436 -15.190 1.00 0.00 C ATOM 13 OG SER A 2 -3.477 -23.741 -16.569 1.00 0.00 O ATOM 0 H SER A 2 -5.055 -25.344 -13.634 1.00 0.00 H new ATOM 0 HA SER A 2 -4.607 -23.133 -13.468 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.905 -22.452 -15.070 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.690 -24.154 -14.712 1.00 0.00 H new ATOM 0 HG SER A 2 -2.591 -23.716 -16.988 1.00 0.00 H new ATOM 19 N SER A 3 -6.972 -22.667 -14.931 1.00 0.00 N ATOM 20 CA SER A 3 -7.993 -21.823 -15.542 1.00 0.00 C ATOM 21 C SER A 3 -9.172 -21.624 -14.595 1.00 0.00 C ATOM 22 O SER A 3 -9.870 -22.575 -14.245 1.00 0.00 O ATOM 23 CB SER A 3 -8.477 -22.443 -16.854 1.00 0.00 C ATOM 24 OG SER A 3 -9.137 -21.482 -17.660 1.00 0.00 O ATOM 0 H SER A 3 -7.336 -23.370 -14.288 1.00 0.00 H new ATOM 0 HA SER A 3 -7.549 -20.850 -15.750 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.629 -22.858 -17.398 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.154 -23.270 -16.641 1.00 0.00 H new ATOM 0 HG SER A 3 -9.435 -21.903 -18.493 1.00 0.00 H new ATOM 30 N GLY A 4 -9.388 -20.378 -14.183 1.00 0.00 N ATOM 31 CA GLY A 4 -10.483 -20.074 -13.280 1.00 0.00 C ATOM 32 C GLY A 4 -10.426 -18.653 -12.757 1.00 0.00 C ATOM 33 O GLY A 4 -9.520 -17.893 -13.101 1.00 0.00 O ATOM 0 H GLY A 4 -8.824 -19.574 -14.459 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.430 -20.230 -13.797 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.460 -20.768 -12.440 1.00 0.00 H new ATOM 37 N SER A 5 -11.396 -18.291 -11.924 1.00 0.00 N ATOM 38 CA SER A 5 -11.456 -16.949 -11.357 1.00 0.00 C ATOM 39 C SER A 5 -11.215 -16.985 -9.850 1.00 0.00 C ATOM 40 O SER A 5 -12.158 -16.962 -9.059 1.00 0.00 O ATOM 41 CB SER A 5 -12.812 -16.307 -11.653 1.00 0.00 C ATOM 42 OG SER A 5 -13.097 -16.334 -13.040 1.00 0.00 O ATOM 0 H SER A 5 -12.151 -18.908 -11.627 1.00 0.00 H new ATOM 0 HA SER A 5 -10.671 -16.351 -11.819 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.594 -16.835 -11.107 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.815 -15.276 -11.298 1.00 0.00 H new ATOM 0 HG SER A 5 -13.970 -15.919 -13.203 1.00 0.00 H new ATOM 48 N SER A 6 -9.945 -17.042 -9.462 1.00 0.00 N ATOM 49 CA SER A 6 -9.579 -17.085 -8.051 1.00 0.00 C ATOM 50 C SER A 6 -8.067 -16.980 -7.878 1.00 0.00 C ATOM 51 O SER A 6 -7.311 -17.101 -8.841 1.00 0.00 O ATOM 52 CB SER A 6 -10.088 -18.377 -7.409 1.00 0.00 C ATOM 53 OG SER A 6 -9.695 -19.510 -8.164 1.00 0.00 O ATOM 0 H SER A 6 -9.153 -17.059 -10.104 1.00 0.00 H new ATOM 0 HA SER A 6 -10.044 -16.233 -7.555 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.700 -18.460 -6.394 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.175 -18.346 -7.333 1.00 0.00 H new ATOM 0 HG SER A 6 -10.031 -20.323 -7.732 1.00 0.00 H new ATOM 59 N GLY A 7 -7.633 -16.752 -6.642 1.00 0.00 N ATOM 60 CA GLY A 7 -6.213 -16.634 -6.365 1.00 0.00 C ATOM 61 C GLY A 7 -5.937 -16.118 -4.966 1.00 0.00 C ATOM 62 O GLY A 7 -5.347 -16.819 -4.143 1.00 0.00 O ATOM 0 H GLY A 7 -8.239 -16.647 -5.828 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.739 -17.608 -6.490 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.758 -15.962 -7.093 1.00 0.00 H new ATOM 66 N THR A 8 -6.362 -14.888 -4.696 1.00 0.00 N ATOM 67 CA THR A 8 -6.155 -14.277 -3.389 1.00 0.00 C ATOM 68 C THR A 8 -6.862 -12.931 -3.292 1.00 0.00 C ATOM 69 O THR A 8 -6.852 -12.144 -4.238 1.00 0.00 O ATOM 70 CB THR A 8 -4.656 -14.079 -3.093 1.00 0.00 C ATOM 71 OG1 THR A 8 -4.487 -13.470 -1.808 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.003 -13.215 -4.160 1.00 0.00 C ATOM 0 H THR A 8 -6.852 -14.295 -5.366 1.00 0.00 H new ATOM 0 HA THR A 8 -6.577 -14.959 -2.651 1.00 0.00 H new ATOM 0 HB THR A 8 -4.175 -15.057 -3.097 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.532 -13.349 -1.626 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.945 -13.089 -3.929 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.108 -13.696 -5.132 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.487 -12.239 -4.184 1.00 0.00 H new ATOM 80 N GLY A 9 -7.476 -12.671 -2.142 1.00 0.00 N ATOM 81 CA GLY A 9 -8.180 -11.417 -1.943 1.00 0.00 C ATOM 82 C GLY A 9 -8.858 -11.342 -0.590 1.00 0.00 C ATOM 83 O GLY A 9 -10.083 -11.257 -0.507 1.00 0.00 O ATOM 0 H GLY A 9 -7.499 -13.306 -1.344 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.477 -10.590 -2.040 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.927 -11.294 -2.728 1.00 0.00 H new ATOM 87 N GLU A 10 -8.060 -11.373 0.473 1.00 0.00 N ATOM 88 CA GLU A 10 -8.592 -11.310 1.829 1.00 0.00 C ATOM 89 C GLU A 10 -8.148 -10.028 2.529 1.00 0.00 C ATOM 90 O GLU A 10 -7.883 -10.025 3.730 1.00 0.00 O ATOM 91 CB GLU A 10 -8.138 -12.528 2.636 1.00 0.00 C ATOM 92 CG GLU A 10 -6.629 -12.686 2.703 1.00 0.00 C ATOM 93 CD GLU A 10 -6.205 -13.942 3.439 1.00 0.00 C ATOM 94 OE1 GLU A 10 -6.686 -15.035 3.072 1.00 0.00 O ATOM 95 OE2 GLU A 10 -5.394 -13.832 4.382 1.00 0.00 O ATOM 0 H GLU A 10 -7.044 -11.441 0.421 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.680 -11.311 1.765 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.532 -12.449 3.649 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.570 -13.427 2.195 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.225 -12.709 1.691 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.198 -11.816 3.199 1.00 0.00 H new ATOM 102 N ASN A 11 -8.070 -8.942 1.767 1.00 0.00 N ATOM 103 CA ASN A 11 -7.658 -7.654 2.312 1.00 0.00 C ATOM 104 C ASN A 11 -8.093 -6.512 1.399 1.00 0.00 C ATOM 105 O ASN A 11 -8.016 -6.600 0.173 1.00 0.00 O ATOM 106 CB ASN A 11 -6.140 -7.620 2.502 1.00 0.00 C ATOM 107 CG ASN A 11 -5.394 -8.154 1.295 1.00 0.00 C ATOM 108 OD1 ASN A 11 -5.948 -8.245 0.199 1.00 0.00 O ATOM 109 ND2 ASN A 11 -4.130 -8.511 1.491 1.00 0.00 N ATOM 0 H ASN A 11 -8.287 -8.928 0.770 1.00 0.00 H new ATOM 0 HA ASN A 11 -8.142 -7.526 3.280 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.824 -6.595 2.697 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.873 -8.208 3.380 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.578 -8.878 0.716 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.712 -8.418 2.417 1.00 0.00 H new ATOM 116 N PRO A 12 -8.561 -5.413 2.008 1.00 0.00 N ATOM 117 CA PRO A 12 -9.016 -4.231 1.270 1.00 0.00 C ATOM 118 C PRO A 12 -7.866 -3.489 0.598 1.00 0.00 C ATOM 119 O PRO A 12 -7.917 -3.195 -0.597 1.00 0.00 O ATOM 120 CB PRO A 12 -9.655 -3.360 2.354 1.00 0.00 C ATOM 121 CG PRO A 12 -8.983 -3.773 3.617 1.00 0.00 C ATOM 122 CD PRO A 12 -8.681 -5.238 3.466 1.00 0.00 C ATOM 0 HA PRO A 12 -9.696 -4.493 0.460 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.501 -2.300 2.152 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.732 -3.521 2.408 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.069 -3.201 3.778 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.627 -3.594 4.478 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.761 -5.514 3.981 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.476 -5.857 3.881 1.00 0.00 H new ATOM 130 N PHE A 13 -6.830 -3.187 1.373 1.00 0.00 N ATOM 131 CA PHE A 13 -5.667 -2.477 0.853 1.00 0.00 C ATOM 132 C PHE A 13 -4.396 -2.912 1.577 1.00 0.00 C ATOM 133 O PHE A 13 -4.419 -3.202 2.773 1.00 0.00 O ATOM 134 CB PHE A 13 -5.858 -0.966 0.998 1.00 0.00 C ATOM 135 CG PHE A 13 -6.933 -0.410 0.108 1.00 0.00 C ATOM 136 CD1 PHE A 13 -6.641 -0.012 -1.187 1.00 0.00 C ATOM 137 CD2 PHE A 13 -8.234 -0.286 0.566 1.00 0.00 C ATOM 138 CE1 PHE A 13 -7.628 0.501 -2.008 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.226 0.226 -0.251 1.00 0.00 C ATOM 140 CZ PHE A 13 -8.922 0.619 -1.539 1.00 0.00 C ATOM 0 H PHE A 13 -6.772 -3.423 2.364 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.565 -2.723 -0.204 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.101 -0.736 2.035 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.916 -0.465 0.773 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.631 -0.104 -1.559 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.477 -0.593 1.573 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.388 0.809 -3.015 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.237 0.318 0.118 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.695 1.018 -2.179 1.00 0.00 H new ATOM 150 N ILE A 14 -3.290 -2.955 0.842 1.00 0.00 N ATOM 151 CA ILE A 14 -2.009 -3.354 1.413 1.00 0.00 C ATOM 152 C ILE A 14 -0.894 -2.412 0.973 1.00 0.00 C ATOM 153 O ILE A 14 -0.898 -1.910 -0.151 1.00 0.00 O ATOM 154 CB ILE A 14 -1.638 -4.794 1.013 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.624 -5.788 1.629 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.215 -5.114 1.445 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.633 -5.772 3.142 1.00 0.00 C ATOM 0 H ILE A 14 -3.255 -2.719 -0.150 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.117 -3.304 2.496 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.695 -4.880 -0.072 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.627 -5.565 1.265 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.377 -6.793 1.286 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.032 -6.135 1.155 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.476 -4.423 0.963 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.132 -5.014 2.527 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.355 -6.501 3.509 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.640 -6.025 3.514 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.910 -4.778 3.494 1.00 0.00 H new ATOM 169 N CYS A 15 0.063 -2.178 1.865 1.00 0.00 N ATOM 170 CA CYS A 15 1.187 -1.298 1.569 1.00 0.00 C ATOM 171 C CYS A 15 2.280 -2.048 0.813 1.00 0.00 C ATOM 172 O CYS A 15 2.796 -3.060 1.288 1.00 0.00 O ATOM 173 CB CYS A 15 1.756 -0.712 2.862 1.00 0.00 C ATOM 174 SG CYS A 15 2.788 0.770 2.616 1.00 0.00 S ATOM 0 H CYS A 15 0.082 -2.586 2.800 1.00 0.00 H new ATOM 0 HA CYS A 15 0.825 -0.486 0.938 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.931 -0.461 3.528 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.350 -1.476 3.364 1.00 0.00 H new ATOM 179 N SER A 16 2.629 -1.543 -0.366 1.00 0.00 N ATOM 180 CA SER A 16 3.659 -2.166 -1.189 1.00 0.00 C ATOM 181 C SER A 16 5.048 -1.697 -0.769 1.00 0.00 C ATOM 182 O SER A 16 5.974 -1.664 -1.579 1.00 0.00 O ATOM 183 CB SER A 16 3.424 -1.844 -2.666 1.00 0.00 C ATOM 184 OG SER A 16 2.331 -2.584 -3.183 1.00 0.00 O ATOM 0 H SER A 16 2.214 -0.705 -0.772 1.00 0.00 H new ATOM 0 HA SER A 16 3.601 -3.245 -1.046 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.232 -0.777 -2.783 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.324 -2.071 -3.238 1.00 0.00 H new ATOM 0 HG SER A 16 2.201 -2.359 -4.128 1.00 0.00 H new ATOM 190 N GLU A 17 5.184 -1.336 0.503 1.00 0.00 N ATOM 191 CA GLU A 17 6.461 -0.868 1.031 1.00 0.00 C ATOM 192 C GLU A 17 6.866 -1.670 2.264 1.00 0.00 C ATOM 193 O GLU A 17 8.012 -2.104 2.387 1.00 0.00 O ATOM 194 CB GLU A 17 6.378 0.620 1.381 1.00 0.00 C ATOM 195 CG GLU A 17 6.246 1.524 0.167 1.00 0.00 C ATOM 196 CD GLU A 17 7.581 1.816 -0.491 1.00 0.00 C ATOM 197 OE1 GLU A 17 8.432 0.903 -0.535 1.00 0.00 O ATOM 198 OE2 GLU A 17 7.774 2.956 -0.962 1.00 0.00 O ATOM 0 H GLU A 17 4.427 -1.358 1.186 1.00 0.00 H new ATOM 0 HA GLU A 17 7.219 -1.011 0.261 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.525 0.783 2.039 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.270 0.904 1.940 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.582 1.056 -0.559 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.780 2.463 0.467 1.00 0.00 H new ATOM 205 N CYS A 18 5.919 -1.861 3.176 1.00 0.00 N ATOM 206 CA CYS A 18 6.175 -2.610 4.401 1.00 0.00 C ATOM 207 C CYS A 18 5.316 -3.869 4.459 1.00 0.00 C ATOM 208 O CYS A 18 5.814 -4.962 4.726 1.00 0.00 O ATOM 209 CB CYS A 18 5.901 -1.734 5.625 1.00 0.00 C ATOM 210 SG CYS A 18 4.247 -0.970 5.636 1.00 0.00 S ATOM 0 H CYS A 18 4.966 -1.507 3.090 1.00 0.00 H new ATOM 0 HA CYS A 18 7.224 -2.908 4.403 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.016 -2.339 6.525 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.654 -0.947 5.671 1.00 0.00 H new ATOM 215 N GLY A 19 4.021 -3.707 4.206 1.00 0.00 N ATOM 216 CA GLY A 19 3.112 -4.839 4.234 1.00 0.00 C ATOM 217 C GLY A 19 2.007 -4.670 5.258 1.00 0.00 C ATOM 218 O GLY A 19 1.658 -5.614 5.967 1.00 0.00 O ATOM 0 H GLY A 19 3.585 -2.813 3.982 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.671 -4.971 3.246 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.673 -5.746 4.456 1.00 0.00 H new ATOM 222 N LYS A 20 1.456 -3.463 5.338 1.00 0.00 N ATOM 223 CA LYS A 20 0.385 -3.172 6.283 1.00 0.00 C ATOM 224 C LYS A 20 -0.947 -3.000 5.559 1.00 0.00 C ATOM 225 O LYS A 20 -0.985 -2.598 4.396 1.00 0.00 O ATOM 226 CB LYS A 20 0.711 -1.908 7.082 1.00 0.00 C ATOM 227 CG LYS A 20 -0.271 -1.629 8.207 1.00 0.00 C ATOM 228 CD LYS A 20 0.305 -0.656 9.221 1.00 0.00 C ATOM 229 CE LYS A 20 1.306 -1.337 10.141 1.00 0.00 C ATOM 230 NZ LYS A 20 2.271 -0.365 10.728 1.00 0.00 N ATOM 0 H LYS A 20 1.734 -2.671 4.759 1.00 0.00 H new ATOM 0 HA LYS A 20 0.300 -4.015 6.968 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.713 -2.001 7.501 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.727 -1.054 6.405 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.193 -1.221 7.793 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.531 -2.563 8.705 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.791 0.169 8.700 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.502 -0.227 9.814 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.773 -1.849 10.942 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.851 -2.099 9.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.936 -0.868 11.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.798 0.105 9.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.753 0.348 11.281 1.00 0.00 H new ATOM 244 N VAL A 21 -2.038 -3.304 6.255 1.00 0.00 N ATOM 245 CA VAL A 21 -3.371 -3.180 5.680 1.00 0.00 C ATOM 246 C VAL A 21 -4.149 -2.044 6.334 1.00 0.00 C ATOM 247 O VAL A 21 -4.054 -1.827 7.542 1.00 0.00 O ATOM 248 CB VAL A 21 -4.171 -4.488 5.830 1.00 0.00 C ATOM 249 CG1 VAL A 21 -4.447 -4.780 7.297 1.00 0.00 C ATOM 250 CG2 VAL A 21 -5.469 -4.412 5.040 1.00 0.00 C ATOM 0 H VAL A 21 -2.024 -3.638 7.219 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.239 -2.963 4.620 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.574 -5.307 5.427 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.013 -5.708 7.383 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.503 -4.880 7.832 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.024 -3.962 7.729 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.021 -5.344 5.157 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.073 -3.584 5.411 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.244 -4.254 3.985 1.00 0.00 H new ATOM 260 N PHE A 22 -4.919 -1.320 5.528 1.00 0.00 N ATOM 261 CA PHE A 22 -5.714 -0.205 6.029 1.00 0.00 C ATOM 262 C PHE A 22 -7.156 -0.301 5.538 1.00 0.00 C ATOM 263 O PHE A 22 -7.413 -0.719 4.409 1.00 0.00 O ATOM 264 CB PHE A 22 -5.100 1.125 5.586 1.00 0.00 C ATOM 265 CG PHE A 22 -3.696 1.330 6.078 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.640 0.639 5.507 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.432 2.215 7.111 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.347 0.825 5.958 1.00 0.00 C ATOM 269 CE2 PHE A 22 -2.141 2.406 7.567 1.00 0.00 C ATOM 270 CZ PHE A 22 -1.097 1.711 6.988 1.00 0.00 C ATOM 0 H PHE A 22 -5.009 -1.486 4.526 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.716 -0.252 7.118 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.106 1.174 4.497 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.725 1.942 5.945 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.829 -0.053 4.700 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.245 2.762 7.565 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.533 0.278 5.506 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.949 3.097 8.374 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.087 1.860 7.340 1.00 0.00 H new ATOM 280 N THR A 23 -8.094 0.089 6.396 1.00 0.00 N ATOM 281 CA THR A 23 -9.509 0.046 6.052 1.00 0.00 C ATOM 282 C THR A 23 -9.852 1.095 5.001 1.00 0.00 C ATOM 283 O THR A 23 -10.546 0.807 4.025 1.00 0.00 O ATOM 284 CB THR A 23 -10.395 0.269 7.292 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.984 -0.601 8.352 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.859 0.019 6.963 1.00 0.00 C ATOM 0 H THR A 23 -7.898 0.438 7.334 1.00 0.00 H new ATOM 0 HA THR A 23 -9.706 -0.947 5.647 1.00 0.00 H new ATOM 0 HB THR A 23 -10.282 1.306 7.610 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.552 -0.451 9.137 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.465 0.183 7.854 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.177 0.704 6.177 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.985 -1.009 6.622 1.00 0.00 H new ATOM 294 N HIS A 24 -9.361 2.313 5.205 1.00 0.00 N ATOM 295 CA HIS A 24 -9.615 3.406 4.272 1.00 0.00 C ATOM 296 C HIS A 24 -8.459 3.560 3.289 1.00 0.00 C ATOM 297 O HIS A 24 -7.293 3.405 3.655 1.00 0.00 O ATOM 298 CB HIS A 24 -9.831 4.714 5.034 1.00 0.00 C ATOM 299 CG HIS A 24 -10.752 5.667 4.337 1.00 0.00 C ATOM 300 ND1 HIS A 24 -10.304 6.709 3.552 1.00 0.00 N ATOM 301 CD2 HIS A 24 -12.104 5.731 4.309 1.00 0.00 C ATOM 302 CE1 HIS A 24 -11.341 7.373 3.073 1.00 0.00 C ATOM 303 NE2 HIS A 24 -12.445 6.800 3.517 1.00 0.00 N ATOM 0 H HIS A 24 -8.785 2.568 6.007 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.518 3.169 3.709 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.234 4.488 6.021 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.867 5.199 5.187 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.787 5.065 4.815 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.294 8.238 2.428 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.396 7.102 3.306 1.00 0.00 H new ATOM 311 N LYS A 25 -8.788 3.866 2.039 1.00 0.00 N ATOM 312 CA LYS A 25 -7.779 4.042 1.002 1.00 0.00 C ATOM 313 C LYS A 25 -6.820 5.173 1.362 1.00 0.00 C ATOM 314 O LYS A 25 -5.603 5.033 1.238 1.00 0.00 O ATOM 315 CB LYS A 25 -8.446 4.334 -0.344 1.00 0.00 C ATOM 316 CG LYS A 25 -7.489 4.277 -1.522 1.00 0.00 C ATOM 317 CD LYS A 25 -8.074 4.956 -2.749 1.00 0.00 C ATOM 318 CE LYS A 25 -9.022 4.032 -3.498 1.00 0.00 C ATOM 319 NZ LYS A 25 -10.408 4.101 -2.956 1.00 0.00 N ATOM 0 H LYS A 25 -9.748 3.997 1.719 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.209 3.116 0.925 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.250 3.616 -0.505 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.904 5.322 -0.306 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.549 4.758 -1.252 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.259 3.237 -1.755 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.606 5.858 -2.448 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.268 5.268 -3.413 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.031 4.300 -4.554 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.657 3.007 -3.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.721 3.148 -2.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.425 4.725 -2.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.047 4.478 -3.685 1.00 0.00 H new ATOM 333 N THR A 26 -7.377 6.294 1.811 1.00 0.00 N ATOM 334 CA THR A 26 -6.572 7.448 2.190 1.00 0.00 C ATOM 335 C THR A 26 -5.638 7.111 3.347 1.00 0.00 C ATOM 336 O THR A 26 -4.473 7.507 3.353 1.00 0.00 O ATOM 337 CB THR A 26 -7.457 8.643 2.591 1.00 0.00 C ATOM 338 OG1 THR A 26 -8.302 9.015 1.496 1.00 0.00 O ATOM 339 CG2 THR A 26 -6.604 9.832 3.007 1.00 0.00 C ATOM 0 H THR A 26 -8.382 6.427 1.921 1.00 0.00 H new ATOM 0 HA THR A 26 -5.980 7.721 1.316 1.00 0.00 H new ATOM 0 HB THR A 26 -8.073 8.343 3.439 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.863 9.774 1.759 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.251 10.664 3.286 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.983 9.554 3.858 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.966 10.131 2.175 1.00 0.00 H new ATOM 347 N ASN A 27 -6.157 6.377 4.326 1.00 0.00 N ATOM 348 CA ASN A 27 -5.369 5.987 5.489 1.00 0.00 C ATOM 349 C ASN A 27 -4.040 5.369 5.064 1.00 0.00 C ATOM 350 O ASN A 27 -3.003 5.616 5.680 1.00 0.00 O ATOM 351 CB ASN A 27 -6.152 4.996 6.353 1.00 0.00 C ATOM 352 CG ASN A 27 -7.140 5.686 7.274 1.00 0.00 C ATOM 353 OD1 ASN A 27 -7.282 6.909 7.245 1.00 0.00 O ATOM 354 ND2 ASN A 27 -7.827 4.904 8.097 1.00 0.00 N ATOM 0 H ASN A 27 -7.120 6.040 4.337 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.162 6.884 6.073 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.687 4.299 5.708 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.454 4.407 6.949 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.506 5.312 8.740 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.677 3.895 8.086 1.00 0.00 H new ATOM 361 N LEU A 28 -4.080 4.565 4.007 1.00 0.00 N ATOM 362 CA LEU A 28 -2.879 3.912 3.497 1.00 0.00 C ATOM 363 C LEU A 28 -1.965 4.916 2.804 1.00 0.00 C ATOM 364 O LEU A 28 -0.756 4.934 3.037 1.00 0.00 O ATOM 365 CB LEU A 28 -3.258 2.793 2.525 1.00 0.00 C ATOM 366 CG LEU A 28 -2.129 2.264 1.639 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.250 1.296 2.416 1.00 0.00 C ATOM 368 CD2 LEU A 28 -2.696 1.592 0.397 1.00 0.00 C ATOM 0 H LEU A 28 -4.930 4.350 3.487 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.341 3.484 4.343 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.662 1.960 3.100 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.060 3.154 1.881 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.515 3.108 1.323 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.452 0.930 1.770 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.815 1.808 3.274 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.852 0.455 2.761 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.879 1.222 -0.222 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.333 0.759 0.693 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.283 2.314 -0.171 1.00 0.00 H new ATOM 380 N ILE A 29 -2.550 5.752 1.953 1.00 0.00 N ATOM 381 CA ILE A 29 -1.789 6.762 1.229 1.00 0.00 C ATOM 382 C ILE A 29 -0.991 7.641 2.187 1.00 0.00 C ATOM 383 O ILE A 29 0.193 7.899 1.969 1.00 0.00 O ATOM 384 CB ILE A 29 -2.707 7.655 0.375 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.487 6.807 -0.633 1.00 0.00 C ATOM 386 CG2 ILE A 29 -1.892 8.722 -0.341 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.761 7.462 -1.116 1.00 0.00 C ATOM 0 H ILE A 29 -3.549 5.750 1.748 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.103 6.228 0.572 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.420 8.151 1.033 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.848 6.598 -1.491 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.732 5.848 -0.176 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.555 9.345 -0.941 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.378 9.342 0.394 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.158 8.245 -0.990 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.261 6.805 -1.827 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.420 7.647 -0.267 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.522 8.408 -1.602 1.00 0.00 H new ATOM 399 N ILE A 30 -1.648 8.097 3.248 1.00 0.00 N ATOM 400 CA ILE A 30 -0.999 8.944 4.241 1.00 0.00 C ATOM 401 C ILE A 30 0.122 8.196 4.954 1.00 0.00 C ATOM 402 O ILE A 30 1.116 8.794 5.369 1.00 0.00 O ATOM 403 CB ILE A 30 -2.006 9.457 5.288 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.118 10.258 4.608 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.298 10.304 6.334 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.272 10.591 5.528 1.00 0.00 C ATOM 0 H ILE A 30 -2.629 7.894 3.442 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.580 9.795 3.704 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.456 8.600 5.788 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.699 11.184 4.214 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.495 9.691 3.757 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -2.023 10.659 7.066 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.539 9.703 6.836 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.823 11.158 5.850 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.023 11.159 4.979 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.717 9.669 5.902 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -3.909 11.185 6.367 1.00 0.00 H new ATOM 418 N HIS A 31 -0.043 6.884 5.092 1.00 0.00 N ATOM 419 CA HIS A 31 0.957 6.053 5.753 1.00 0.00 C ATOM 420 C HIS A 31 2.158 5.820 4.841 1.00 0.00 C ATOM 421 O HIS A 31 3.305 5.890 5.281 1.00 0.00 O ATOM 422 CB HIS A 31 0.346 4.713 6.164 1.00 0.00 C ATOM 423 CG HIS A 31 1.355 3.619 6.327 1.00 0.00 C ATOM 424 ND1 HIS A 31 1.845 3.223 7.554 1.00 0.00 N ATOM 425 CD2 HIS A 31 1.967 2.835 5.409 1.00 0.00 C ATOM 426 CE1 HIS A 31 2.715 2.244 7.383 1.00 0.00 C ATOM 427 NE2 HIS A 31 2.807 1.989 6.090 1.00 0.00 N ATOM 0 H HIS A 31 -0.859 6.374 4.755 1.00 0.00 H new ATOM 0 HA HIS A 31 1.297 6.577 6.646 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.193 4.842 7.103 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.386 4.412 5.415 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.577 3.624 8.453 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.822 2.869 4.339 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.259 1.738 8.167 1.00 0.00 H new ATOM 435 N GLN A 32 1.885 5.541 3.570 1.00 0.00 N ATOM 436 CA GLN A 32 2.944 5.296 2.598 1.00 0.00 C ATOM 437 C GLN A 32 3.978 6.417 2.625 1.00 0.00 C ATOM 438 O GLN A 32 5.116 6.236 2.193 1.00 0.00 O ATOM 439 CB GLN A 32 2.354 5.164 1.193 1.00 0.00 C ATOM 440 CG GLN A 32 1.591 3.867 0.973 1.00 0.00 C ATOM 441 CD GLN A 32 1.373 3.560 -0.495 1.00 0.00 C ATOM 442 OE1 GLN A 32 2.327 3.380 -1.252 1.00 0.00 O ATOM 443 NE2 GLN A 32 0.112 3.499 -0.906 1.00 0.00 N ATOM 0 H GLN A 32 0.940 5.479 3.190 1.00 0.00 H new ATOM 0 HA GLN A 32 3.440 4.363 2.866 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.686 6.005 1.008 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.160 5.230 0.462 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.138 3.045 1.435 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.625 3.928 1.475 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.648 3.655 -0.244 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.097 3.296 -1.884 1.00 0.00 H new ATOM 452 N LYS A 33 3.573 7.576 3.134 1.00 0.00 N ATOM 453 CA LYS A 33 4.464 8.727 3.219 1.00 0.00 C ATOM 454 C LYS A 33 5.725 8.383 4.006 1.00 0.00 C ATOM 455 O LYS A 33 6.761 9.029 3.849 1.00 0.00 O ATOM 456 CB LYS A 33 3.745 9.907 3.877 1.00 0.00 C ATOM 457 CG LYS A 33 2.593 10.454 3.052 1.00 0.00 C ATOM 458 CD LYS A 33 2.277 11.894 3.421 1.00 0.00 C ATOM 459 CE LYS A 33 1.303 12.521 2.436 1.00 0.00 C ATOM 460 NZ LYS A 33 2.008 13.180 1.302 1.00 0.00 N ATOM 0 H LYS A 33 2.633 7.743 3.494 1.00 0.00 H new ATOM 0 HA LYS A 33 4.754 9.005 2.206 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.367 9.594 4.851 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.464 10.706 4.056 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.843 10.395 1.993 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.709 9.836 3.205 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.854 11.929 4.425 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.199 12.476 3.443 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.632 11.753 2.050 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.684 13.254 2.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.309 13.595 0.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.629 13.930 1.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.579 12.476 0.792 1.00 0.00 H new ATOM 474 N ILE A 34 5.629 7.363 4.851 1.00 0.00 N ATOM 475 CA ILE A 34 6.762 6.932 5.660 1.00 0.00 C ATOM 476 C ILE A 34 7.841 6.288 4.796 1.00 0.00 C ATOM 477 O ILE A 34 8.949 6.022 5.263 1.00 0.00 O ATOM 478 CB ILE A 34 6.330 5.934 6.750 1.00 0.00 C ATOM 479 CG1 ILE A 34 6.011 4.573 6.128 1.00 0.00 C ATOM 480 CG2 ILE A 34 5.126 6.470 7.511 1.00 0.00 C ATOM 481 CD1 ILE A 34 5.818 3.473 7.148 1.00 0.00 C ATOM 0 H ILE A 34 4.778 6.819 4.993 1.00 0.00 H new ATOM 0 HA ILE A 34 7.166 7.825 6.137 1.00 0.00 H new ATOM 0 HB ILE A 34 7.153 5.807 7.453 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.107 4.661 5.525 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.819 4.293 5.452 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.832 5.754 8.278 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.385 7.419 7.981 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.297 6.622 6.820 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.595 2.537 6.636 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.729 3.357 7.735 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.991 3.731 7.809 1.00 0.00 H new ATOM 493 N HIS A 35 7.511 6.041 3.533 1.00 0.00 N ATOM 494 CA HIS A 35 8.453 5.430 2.601 1.00 0.00 C ATOM 495 C HIS A 35 8.805 6.395 1.474 1.00 0.00 C ATOM 496 O HIS A 35 9.279 5.983 0.414 1.00 0.00 O ATOM 497 CB HIS A 35 7.866 4.142 2.022 1.00 0.00 C ATOM 498 CG HIS A 35 7.186 3.282 3.041 1.00 0.00 C ATOM 499 ND1 HIS A 35 7.848 2.716 4.111 1.00 0.00 N ATOM 500 CD2 HIS A 35 5.894 2.893 3.152 1.00 0.00 C ATOM 501 CE1 HIS A 35 6.993 2.015 4.834 1.00 0.00 C ATOM 502 NE2 HIS A 35 5.800 2.106 4.273 1.00 0.00 N ATOM 0 H HIS A 35 6.598 6.254 3.131 1.00 0.00 H new ATOM 0 HA HIS A 35 9.365 5.191 3.148 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.151 4.398 1.240 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.664 3.569 1.550 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.842 2.822 4.312 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.087 3.153 2.483 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.229 1.462 5.731 1.00 0.00 H new ATOM 510 N THR A 36 8.570 7.683 1.708 1.00 0.00 N ATOM 511 CA THR A 36 8.860 8.706 0.712 1.00 0.00 C ATOM 512 C THR A 36 9.928 9.673 1.212 1.00 0.00 C ATOM 513 O THR A 36 9.872 10.871 0.937 1.00 0.00 O ATOM 514 CB THR A 36 7.596 9.503 0.339 1.00 0.00 C ATOM 515 OG1 THR A 36 7.149 10.267 1.465 1.00 0.00 O ATOM 516 CG2 THR A 36 6.485 8.571 -0.121 1.00 0.00 C ATOM 0 H THR A 36 8.179 8.042 2.579 1.00 0.00 H new ATOM 0 HA THR A 36 9.228 8.188 -0.174 1.00 0.00 H new ATOM 0 HB THR A 36 7.846 10.177 -0.481 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.965 9.665 2.216 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.603 9.156 -0.379 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.818 8.012 -0.995 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.237 7.876 0.681 1.00 0.00 H new ATOM 524 N GLY A 37 10.901 9.145 1.948 1.00 0.00 N ATOM 525 CA GLY A 37 11.968 9.975 2.474 1.00 0.00 C ATOM 526 C GLY A 37 13.222 9.914 1.626 1.00 0.00 C ATOM 527 O GLY A 37 13.650 10.922 1.065 1.00 0.00 O ATOM 0 H GLY A 37 10.969 8.156 2.189 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.624 11.008 2.535 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.204 9.657 3.490 1.00 0.00 H new ATOM 531 N GLU A 38 13.815 8.727 1.534 1.00 0.00 N ATOM 532 CA GLU A 38 15.030 8.540 0.751 1.00 0.00 C ATOM 533 C GLU A 38 14.923 9.248 -0.597 1.00 0.00 C ATOM 534 O GLU A 38 13.847 9.312 -1.192 1.00 0.00 O ATOM 535 CB GLU A 38 15.301 7.049 0.536 1.00 0.00 C ATOM 536 CG GLU A 38 15.925 6.364 1.740 1.00 0.00 C ATOM 537 CD GLU A 38 14.983 6.297 2.927 1.00 0.00 C ATOM 538 OE1 GLU A 38 13.816 5.896 2.734 1.00 0.00 O ATOM 539 OE2 GLU A 38 15.412 6.646 4.046 1.00 0.00 O ATOM 0 H GLU A 38 13.473 7.882 1.992 1.00 0.00 H new ATOM 0 HA GLU A 38 15.860 8.976 1.307 1.00 0.00 H new ATOM 0 HB2 GLU A 38 14.364 6.550 0.290 1.00 0.00 H new ATOM 0 HB3 GLU A 38 15.961 6.929 -0.323 1.00 0.00 H new ATOM 0 HG2 GLU A 38 16.226 5.354 1.463 1.00 0.00 H new ATOM 0 HG3 GLU A 38 16.830 6.899 2.029 1.00 0.00 H new ATOM 546 N ARG A 39 16.046 9.777 -1.072 1.00 0.00 N ATOM 547 CA ARG A 39 16.078 10.482 -2.348 1.00 0.00 C ATOM 548 C ARG A 39 17.514 10.798 -2.758 1.00 0.00 C ATOM 549 O ARG A 39 18.290 11.376 -1.997 1.00 0.00 O ATOM 550 CB ARG A 39 15.265 11.774 -2.262 1.00 0.00 C ATOM 551 CG ARG A 39 14.772 12.275 -3.610 1.00 0.00 C ATOM 552 CD ARG A 39 14.048 13.606 -3.479 1.00 0.00 C ATOM 553 NE ARG A 39 14.966 14.739 -3.569 1.00 0.00 N ATOM 554 CZ ARG A 39 14.714 15.932 -3.044 1.00 0.00 C ATOM 555 NH1 ARG A 39 13.578 16.148 -2.394 1.00 0.00 N ATOM 556 NH2 ARG A 39 15.599 16.913 -3.167 1.00 0.00 N ATOM 0 H ARG A 39 16.945 9.731 -0.593 1.00 0.00 H new ATOM 0 HA ARG A 39 15.636 9.833 -3.104 1.00 0.00 H new ATOM 0 HB2 ARG A 39 14.408 11.611 -1.609 1.00 0.00 H new ATOM 0 HB3 ARG A 39 15.877 12.548 -1.798 1.00 0.00 H new ATOM 0 HG2 ARG A 39 15.617 12.385 -4.290 1.00 0.00 H new ATOM 0 HG3 ARG A 39 14.102 11.537 -4.051 1.00 0.00 H new ATOM 0 HD2 ARG A 39 13.294 13.687 -4.262 1.00 0.00 H new ATOM 0 HD3 ARG A 39 13.522 13.640 -2.525 1.00 0.00 H new ATOM 0 HE ARG A 39 15.849 14.606 -4.062 1.00 0.00 H new ATOM 0 HH11 ARG A 39 12.895 15.396 -2.296 1.00 0.00 H new ATOM 0 HH12 ARG A 39 13.387 17.066 -1.992 1.00 0.00 H new ATOM 0 HH21 ARG A 39 16.474 16.751 -3.665 1.00 0.00 H new ATOM 0 HH22 ARG A 39 15.404 17.829 -2.763 1.00 0.00 H new ATOM 570 N PRO A 40 17.877 10.409 -3.989 1.00 0.00 N ATOM 571 CA PRO A 40 19.220 10.641 -4.528 1.00 0.00 C ATOM 572 C PRO A 40 19.486 12.116 -4.809 1.00 0.00 C ATOM 573 O PRO A 40 18.621 12.825 -5.322 1.00 0.00 O ATOM 574 CB PRO A 40 19.222 9.839 -5.833 1.00 0.00 C ATOM 575 CG PRO A 40 17.788 9.763 -6.232 1.00 0.00 C ATOM 576 CD PRO A 40 17.003 9.715 -4.950 1.00 0.00 C ATOM 0 HA PRO A 40 19.998 10.341 -3.826 1.00 0.00 H new ATOM 0 HB2 PRO A 40 19.821 10.331 -6.599 1.00 0.00 H new ATOM 0 HB3 PRO A 40 19.646 8.845 -5.687 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.503 10.628 -6.832 1.00 0.00 H new ATOM 0 HG3 PRO A 40 17.598 8.878 -6.839 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.039 10.214 -5.050 1.00 0.00 H new ATOM 0 HD3 PRO A 40 16.800 8.690 -4.641 1.00 0.00 H new ATOM 584 N SER A 41 20.688 12.571 -4.469 1.00 0.00 N ATOM 585 CA SER A 41 21.067 13.963 -4.681 1.00 0.00 C ATOM 586 C SER A 41 22.323 14.059 -5.542 1.00 0.00 C ATOM 587 O SER A 41 23.279 14.748 -5.189 1.00 0.00 O ATOM 588 CB SER A 41 21.299 14.661 -3.340 1.00 0.00 C ATOM 589 OG SER A 41 21.693 16.009 -3.528 1.00 0.00 O ATOM 0 H SER A 41 21.416 11.996 -4.046 1.00 0.00 H new ATOM 0 HA SER A 41 20.250 14.460 -5.204 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.386 14.625 -2.745 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.067 14.129 -2.778 1.00 0.00 H new ATOM 0 HG SER A 41 22.535 16.037 -4.028 1.00 0.00 H new ATOM 595 N GLY A 42 22.313 13.360 -6.673 1.00 0.00 N ATOM 596 CA GLY A 42 23.456 13.380 -7.567 1.00 0.00 C ATOM 597 C GLY A 42 23.343 14.455 -8.629 1.00 0.00 C ATOM 598 O GLY A 42 22.566 15.402 -8.504 1.00 0.00 O ATOM 0 H GLY A 42 21.534 12.781 -6.986 1.00 0.00 H new ATOM 0 HA2 GLY A 42 24.364 13.541 -6.987 1.00 0.00 H new ATOM 0 HA3 GLY A 42 23.554 12.407 -8.048 1.00 0.00 H new ATOM 602 N PRO A 43 24.135 14.316 -9.703 1.00 0.00 N ATOM 603 CA PRO A 43 24.140 15.275 -10.812 1.00 0.00 C ATOM 604 C PRO A 43 22.854 15.222 -11.630 1.00 0.00 C ATOM 605 O PRO A 43 22.602 16.091 -12.465 1.00 0.00 O ATOM 606 CB PRO A 43 25.333 14.830 -11.661 1.00 0.00 C ATOM 607 CG PRO A 43 25.496 13.381 -11.355 1.00 0.00 C ATOM 608 CD PRO A 43 25.085 13.212 -9.918 1.00 0.00 C ATOM 0 HA PRO A 43 24.211 16.304 -10.460 1.00 0.00 H new ATOM 0 HB2 PRO A 43 25.146 14.992 -12.723 1.00 0.00 H new ATOM 0 HB3 PRO A 43 26.232 15.392 -11.406 1.00 0.00 H new ATOM 0 HG2 PRO A 43 24.876 12.771 -12.012 1.00 0.00 H new ATOM 0 HG3 PRO A 43 26.528 13.064 -11.506 1.00 0.00 H new ATOM 0 HD2 PRO A 43 24.619 12.242 -9.745 1.00 0.00 H new ATOM 0 HD3 PRO A 43 25.940 13.280 -9.245 1.00 0.00 H new ATOM 616 N SER A 44 22.044 14.197 -11.385 1.00 0.00 N ATOM 617 CA SER A 44 20.786 14.029 -12.103 1.00 0.00 C ATOM 618 C SER A 44 19.647 14.736 -11.374 1.00 0.00 C ATOM 619 O SER A 44 19.342 14.423 -10.224 1.00 0.00 O ATOM 620 CB SER A 44 20.459 12.543 -12.261 1.00 0.00 C ATOM 621 OG SER A 44 21.216 11.963 -13.310 1.00 0.00 O ATOM 0 H SER A 44 22.236 13.471 -10.695 1.00 0.00 H new ATOM 0 HA SER A 44 20.897 14.477 -13.091 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.666 12.021 -11.327 1.00 0.00 H new ATOM 0 HB3 SER A 44 19.395 12.421 -12.465 1.00 0.00 H new ATOM 0 HG SER A 44 20.990 11.013 -13.390 1.00 0.00 H new ATOM 627 N SER A 45 19.022 15.692 -12.054 1.00 0.00 N ATOM 628 CA SER A 45 17.919 16.448 -11.472 1.00 0.00 C ATOM 629 C SER A 45 16.976 15.528 -10.703 1.00 0.00 C ATOM 630 O SER A 45 16.531 14.504 -11.220 1.00 0.00 O ATOM 631 CB SER A 45 17.147 17.189 -12.565 1.00 0.00 C ATOM 632 OG SER A 45 16.557 16.280 -13.478 1.00 0.00 O ATOM 0 H SER A 45 19.261 15.961 -13.008 1.00 0.00 H new ATOM 0 HA SER A 45 18.337 17.175 -10.776 1.00 0.00 H new ATOM 0 HB2 SER A 45 16.373 17.808 -12.112 1.00 0.00 H new ATOM 0 HB3 SER A 45 17.820 17.860 -13.099 1.00 0.00 H new ATOM 0 HG SER A 45 16.461 15.403 -13.051 1.00 0.00 H new ATOM 638 N GLY A 46 16.676 15.901 -9.462 1.00 0.00 N ATOM 639 CA GLY A 46 15.788 15.099 -8.641 1.00 0.00 C ATOM 640 C GLY A 46 15.201 15.884 -7.485 1.00 0.00 C ATOM 641 O GLY A 46 14.558 15.289 -6.621 1.00 0.00 O ATOM 0 H GLY A 46 17.032 16.744 -9.011 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.979 14.709 -9.259 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.335 14.240 -8.252 1.00 0.00 H new TER 645 GLY A 46 HETATM 646 ZN ZN A 201 4.018 1.059 4.644 1.00 0.00 ZN