USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 319 hydrogens (9 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 2 MED H2 : A 2 MED N : A 1 ILE C :(H bumps) USER MOD NoAdj-H: A 2 MED H : A 2 MED N : A 1 ILE C :(H bumps) USER MOD Single : A 1 ILE N :NH3+ 170:sc= -0.0156 (180deg=-0.15) USER MOD Single : A 2 MED CE :methyl -138:sc= -1.06 (180deg=-3.71!) USER MOD Single : A 6 MET CE :methyl 154:sc= -0.218 (180deg=-0.819) USER MOD Single : A 7 GLN : amide:sc= -0.269 K(o=-0.27,f=-2.8!) USER MOD Single : A 11 SER OG : rot 180:sc= -0.546 USER MOD Single : A 12 HIS : no HD1:sc= -0.42 X(o=-0.42,f=-0.57) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0112 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -110:sc= 0.69 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 36 ASN : amide:sc= -0.277 X(o=-0.28,f=-0.023) USER MOD Single : A 37 GLN : amide:sc= -3.16 K(o=-3.2,f=-3.7!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 5.776 10.520 -3.188 1.00 0.00 N ATOM 2 CA ILE A 1 5.176 11.551 -4.073 1.00 0.00 C ATOM 3 C ILE A 1 5.752 11.465 -5.484 1.00 0.00 C ATOM 4 O ILE A 1 5.835 12.465 -6.196 1.00 0.00 O ATOM 5 CB ILE A 1 5.408 12.970 -3.513 1.00 0.00 C ATOM 6 CG1 ILE A 1 4.625 14.002 -4.329 1.00 0.00 C ATOM 7 CG2 ILE A 1 6.893 13.309 -3.505 1.00 0.00 C ATOM 8 CD1 ILE A 1 4.186 15.204 -3.521 1.00 0.00 C ATOM 0 H1 ILE A 1 5.499 10.704 -2.203 1.00 0.00 H new ATOM 0 H2 ILE A 1 5.438 9.579 -3.472 1.00 0.00 H new ATOM 0 H3 ILE A 1 6.812 10.554 -3.268 1.00 0.00 H new ATOM 0 HA ILE A 1 4.104 11.356 -4.113 1.00 0.00 H new ATOM 0 HB ILE A 1 5.047 12.997 -2.485 1.00 0.00 H new ATOM 0 HG12 ILE A 1 5.243 14.340 -5.161 1.00 0.00 H new ATOM 0 HG13 ILE A 1 3.746 13.522 -4.759 1.00 0.00 H new ATOM 0 HG21 ILE A 1 7.035 14.314 -3.107 1.00 0.00 H new ATOM 0 HG22 ILE A 1 7.426 12.592 -2.881 1.00 0.00 H new ATOM 0 HG23 ILE A 1 7.282 13.264 -4.522 1.00 0.00 H new ATOM 0 HD11 ILE A 1 3.637 15.893 -4.163 1.00 0.00 H new ATOM 0 HD12 ILE A 1 3.542 14.878 -2.704 1.00 0.00 H new ATOM 0 HD13 ILE A 1 5.062 15.708 -3.113 1.00 0.00 H new HETATM 22 N MED A 2 6.149 10.260 -5.882 1.00 0.00 N HETATM 23 CA MED A 2 6.718 10.041 -7.208 1.00 0.00 C HETATM 24 C MED A 2 5.701 10.368 -8.296 1.00 0.00 C HETATM 25 O MED A 2 5.461 11.535 -8.605 1.00 0.00 O HETATM 26 CB MED A 2 7.975 10.893 -7.394 1.00 0.00 C HETATM 27 CG MED A 2 9.056 10.616 -6.362 1.00 0.00 C HETATM 28 SD MED A 2 10.127 9.242 -6.829 1.00 0.00 S HETATM 29 CE MED A 2 9.084 7.844 -6.416 1.00 0.00 C HETATM 0 HG3 MED A 2 9.661 11.513 -6.225 1.00 0.00 H new HETATM 0 HG2 MED A 2 8.589 10.397 -5.402 1.00 0.00 H new HETATM 0 HE3 MED A 2 9.684 7.073 -5.933 1.00 0.00 H new HETATM 0 HE2 MED A 2 8.294 8.167 -5.738 1.00 0.00 H new HETATM 0 HE1 MED A 2 8.639 7.441 -7.326 1.00 0.00 H new HETATM 0 HB3 MED A 2 8.381 10.714 -8.390 1.00 0.00 H new HETATM 0 HB2 MED A 2 7.700 11.947 -7.346 1.00 0.00 H new HETATM 0 HA MED A 2 6.987 8.988 -7.292 1.00 0.00 H new ATOM 39 N PHE A 3 5.106 9.329 -8.873 1.00 0.00 N ATOM 40 CA PHE A 3 4.113 9.505 -9.928 1.00 0.00 C ATOM 41 C PHE A 3 3.084 8.378 -9.896 1.00 0.00 C ATOM 42 O PHE A 3 3.081 7.502 -10.761 1.00 0.00 O ATOM 43 CB PHE A 3 4.797 9.552 -11.296 1.00 0.00 C ATOM 44 CG PHE A 3 5.700 8.380 -11.557 1.00 0.00 C ATOM 45 CD1 PHE A 3 6.893 8.241 -10.867 1.00 0.00 C ATOM 46 CD2 PHE A 3 5.353 7.416 -12.490 1.00 0.00 C ATOM 47 CE1 PHE A 3 7.726 7.163 -11.105 1.00 0.00 C ATOM 48 CE2 PHE A 3 6.181 6.337 -12.732 1.00 0.00 C ATOM 49 CZ PHE A 3 7.369 6.210 -12.038 1.00 0.00 C ATOM 0 H PHE A 3 5.294 8.357 -8.628 1.00 0.00 H new ATOM 0 HA PHE A 3 3.596 10.449 -9.757 1.00 0.00 H new ATOM 0 HB2 PHE A 3 4.034 9.592 -12.073 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.378 10.471 -11.371 1.00 0.00 H new ATOM 0 HD1 PHE A 3 7.176 8.983 -10.135 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.425 7.509 -13.034 1.00 0.00 H new ATOM 0 HE1 PHE A 3 8.654 7.067 -10.562 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.900 5.593 -13.463 1.00 0.00 H new ATOM 0 HZ PHE A 3 8.017 5.367 -12.225 1.00 0.00 H new ATOM 59 N PHE A 4 2.215 8.407 -8.892 1.00 0.00 N ATOM 60 CA PHE A 4 1.182 7.388 -8.745 1.00 0.00 C ATOM 61 C PHE A 4 -0.099 7.987 -8.174 1.00 0.00 C ATOM 62 O PHE A 4 -0.106 8.518 -7.063 1.00 0.00 O ATOM 63 CB PHE A 4 1.678 6.258 -7.840 1.00 0.00 C ATOM 64 CG PHE A 4 2.178 6.736 -6.506 1.00 0.00 C ATOM 65 CD1 PHE A 4 1.315 6.844 -5.427 1.00 0.00 C ATOM 66 CD2 PHE A 4 3.510 7.077 -6.332 1.00 0.00 C ATOM 67 CE1 PHE A 4 1.771 7.283 -4.198 1.00 0.00 C ATOM 68 CE2 PHE A 4 3.972 7.516 -5.106 1.00 0.00 C ATOM 69 CZ PHE A 4 3.101 7.620 -4.038 1.00 0.00 C ATOM 0 H PHE A 4 2.205 9.125 -8.168 1.00 0.00 H new ATOM 0 HA PHE A 4 0.962 6.985 -9.733 1.00 0.00 H new ATOM 0 HB2 PHE A 4 0.867 5.547 -7.682 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.479 5.721 -8.348 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.274 6.582 -5.548 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.194 6.999 -7.164 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.089 7.362 -3.365 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.013 7.778 -4.982 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.460 7.964 -3.079 1.00 0.00 H new ATOM 79 N GLU A 5 -1.182 7.897 -8.938 1.00 0.00 N ATOM 80 CA GLU A 5 -2.470 8.427 -8.506 1.00 0.00 C ATOM 81 C GLU A 5 -3.373 7.309 -7.995 1.00 0.00 C ATOM 82 O GLU A 5 -4.524 7.184 -8.413 1.00 0.00 O ATOM 83 CB GLU A 5 -3.152 9.168 -9.657 1.00 0.00 C ATOM 84 CG GLU A 5 -3.102 8.418 -10.978 1.00 0.00 C ATOM 85 CD GLU A 5 -4.358 8.612 -11.806 1.00 0.00 C ATOM 86 OE1 GLU A 5 -5.465 8.415 -11.262 1.00 0.00 O ATOM 87 OE2 GLU A 5 -4.234 8.961 -13.000 1.00 0.00 O ATOM 0 H GLU A 5 -1.194 7.462 -9.860 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.293 9.127 -7.689 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.193 9.353 -9.393 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.678 10.141 -9.783 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.238 8.755 -11.551 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.960 7.355 -10.783 1.00 0.00 H new ATOM 94 N MET A 6 -2.841 6.495 -7.088 1.00 0.00 N ATOM 95 CA MET A 6 -3.595 5.384 -6.520 1.00 0.00 C ATOM 96 C MET A 6 -4.471 5.853 -5.362 1.00 0.00 C ATOM 97 O MET A 6 -4.466 7.030 -5.003 1.00 0.00 O ATOM 98 CB MET A 6 -2.643 4.286 -6.041 1.00 0.00 C ATOM 99 CG MET A 6 -1.672 3.814 -7.111 1.00 0.00 C ATOM 100 SD MET A 6 -0.088 3.292 -6.427 1.00 0.00 S ATOM 101 CE MET A 6 0.791 2.836 -7.920 1.00 0.00 C ATOM 0 H MET A 6 -1.890 6.585 -6.731 1.00 0.00 H new ATOM 0 HA MET A 6 -4.241 4.982 -7.300 1.00 0.00 H new ATOM 0 HB2 MET A 6 -2.077 4.655 -5.186 1.00 0.00 H new ATOM 0 HB3 MET A 6 -3.229 3.435 -5.693 1.00 0.00 H new ATOM 0 HG2 MET A 6 -2.117 2.985 -7.660 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.507 4.619 -7.827 1.00 0.00 H new ATOM 0 HE1 MET A 6 1.864 2.937 -7.756 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.559 1.802 -8.177 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.485 3.490 -8.736 1.00 0.00 H new ATOM 111 N GLN A 7 -5.221 4.921 -4.783 1.00 0.00 N ATOM 112 CA GLN A 7 -6.105 5.232 -3.665 1.00 0.00 C ATOM 113 C GLN A 7 -5.745 4.395 -2.440 1.00 0.00 C ATOM 114 O GLN A 7 -4.739 3.687 -2.435 1.00 0.00 O ATOM 115 CB GLN A 7 -7.562 4.985 -4.062 1.00 0.00 C ATOM 116 CG GLN A 7 -8.226 6.186 -4.715 1.00 0.00 C ATOM 117 CD GLN A 7 -9.092 6.971 -3.749 1.00 0.00 C ATOM 118 OE1 GLN A 7 -9.399 6.503 -2.652 1.00 0.00 O ATOM 119 NE2 GLN A 7 -9.490 8.171 -4.153 1.00 0.00 N ATOM 0 H GLN A 7 -5.234 3.942 -5.070 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.979 6.284 -3.410 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.605 4.139 -4.748 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -8.129 4.705 -3.174 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.458 6.843 -5.125 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -8.837 5.848 -5.552 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -9.211 8.519 -5.071 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -10.074 8.746 -3.546 1.00 0.00 H new ATOM 128 N ALA A 8 -6.572 4.481 -1.402 1.00 0.00 N ATOM 129 CA ALA A 8 -6.334 3.730 -0.175 1.00 0.00 C ATOM 130 C ALA A 8 -7.093 2.407 -0.183 1.00 0.00 C ATOM 131 O ALA A 8 -8.274 2.359 -0.528 1.00 0.00 O ATOM 132 CB ALA A 8 -6.728 4.562 1.036 1.00 0.00 C ATOM 0 H ALA A 8 -7.410 5.062 -1.387 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.269 3.505 -0.116 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.545 3.990 1.946 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.135 5.477 1.058 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.786 4.817 0.974 1.00 0.00 H new ATOM 138 N CYS A 9 -6.407 1.334 0.200 1.00 0.00 N ATOM 139 CA CYS A 9 -7.014 0.007 0.240 1.00 0.00 C ATOM 140 C CYS A 9 -8.243 -0.009 1.146 1.00 0.00 C ATOM 141 O CYS A 9 -9.108 -0.874 1.019 1.00 0.00 O ATOM 142 CB CYS A 9 -5.996 -1.023 0.733 1.00 0.00 C ATOM 143 SG CYS A 9 -6.272 -2.709 0.098 1.00 0.00 S ATOM 0 H CYS A 9 -5.429 1.358 0.488 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.329 -0.250 -0.772 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.997 -0.697 0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.020 -1.049 1.822 1.00 0.00 H new ATOM 148 N TRP A 10 -8.311 0.952 2.061 1.00 0.00 N ATOM 149 CA TRP A 10 -9.434 1.049 2.991 1.00 0.00 C ATOM 150 C TRP A 10 -10.399 2.155 2.569 1.00 0.00 C ATOM 151 O TRP A 10 -11.551 2.184 3.005 1.00 0.00 O ATOM 152 CB TRP A 10 -8.937 1.313 4.419 1.00 0.00 C ATOM 153 CG TRP A 10 -7.510 1.758 4.491 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.389 1.007 4.284 1.00 0.00 C ATOM 155 CD2 TRP A 10 -7.064 3.073 4.786 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.268 1.790 4.437 1.00 0.00 N ATOM 157 CE2 TRP A 10 -5.661 3.066 4.748 1.00 0.00 C ATOM 158 CE3 TRP A 10 -7.730 4.252 5.080 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -4.907 4.212 4.995 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -6.990 5.393 5.326 1.00 0.00 C ATOM 161 CH2 TRP A 10 -5.589 5.366 5.282 1.00 0.00 C ATOM 0 H TRP A 10 -7.602 1.676 2.180 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.963 0.096 2.971 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.568 2.074 4.878 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.054 0.403 5.008 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.383 -0.044 4.037 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.304 1.473 4.336 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.809 4.279 5.116 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.828 4.192 4.962 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.498 6.318 5.555 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.036 6.273 5.478 1.00 0.00 H new ATOM 172 N SER A 11 -9.924 3.066 1.724 1.00 0.00 N ATOM 173 CA SER A 11 -10.746 4.173 1.252 1.00 0.00 C ATOM 174 C SER A 11 -11.936 3.658 0.449 1.00 0.00 C ATOM 175 O SER A 11 -13.047 4.174 0.565 1.00 0.00 O ATOM 176 CB SER A 11 -9.909 5.125 0.395 1.00 0.00 C ATOM 177 OG SER A 11 -9.459 6.233 1.156 1.00 0.00 O ATOM 0 H SER A 11 -8.974 3.058 1.353 1.00 0.00 H new ATOM 0 HA SER A 11 -11.123 4.714 2.120 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.053 4.591 -0.017 1.00 0.00 H new ATOM 0 HB3 SER A 11 -10.502 5.476 -0.449 1.00 0.00 H new ATOM 0 HG SER A 11 -8.925 6.826 0.587 1.00 0.00 H new ATOM 183 N HIS A 12 -11.693 2.638 -0.367 1.00 0.00 N ATOM 184 CA HIS A 12 -12.744 2.052 -1.189 1.00 0.00 C ATOM 185 C HIS A 12 -13.272 0.767 -0.560 1.00 0.00 C ATOM 186 O HIS A 12 -14.356 0.751 0.022 1.00 0.00 O ATOM 187 CB HIS A 12 -12.218 1.770 -2.599 1.00 0.00 C ATOM 188 CG HIS A 12 -12.832 2.639 -3.651 1.00 0.00 C ATOM 189 ND1 HIS A 12 -14.120 3.125 -3.570 1.00 0.00 N ATOM 190 CD2 HIS A 12 -12.326 3.113 -4.815 1.00 0.00 C ATOM 191 CE1 HIS A 12 -14.381 3.857 -4.638 1.00 0.00 C ATOM 192 NE2 HIS A 12 -13.310 3.867 -5.408 1.00 0.00 N ATOM 0 H HIS A 12 -10.778 2.201 -0.476 1.00 0.00 H new ATOM 0 HA HIS A 12 -13.565 2.766 -1.253 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -11.137 1.910 -2.609 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -12.407 0.725 -2.846 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -11.335 2.932 -5.204 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -15.313 4.362 -4.846 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -13.226 4.355 -6.299 1.00 0.00 H new ATOM 201 N SER A 13 -12.496 -0.309 -0.679 1.00 0.00 N ATOM 202 CA SER A 13 -12.881 -1.605 -0.123 1.00 0.00 C ATOM 203 C SER A 13 -11.969 -2.713 -0.642 1.00 0.00 C ATOM 204 O SER A 13 -12.260 -3.342 -1.659 1.00 0.00 O ATOM 205 CB SER A 13 -14.337 -1.933 -0.467 1.00 0.00 C ATOM 206 OG SER A 13 -14.604 -3.314 -0.303 1.00 0.00 O ATOM 0 H SER A 13 -11.595 -0.309 -1.157 1.00 0.00 H new ATOM 0 HA SER A 13 -12.778 -1.543 0.960 1.00 0.00 H new ATOM 0 HB2 SER A 13 -15.004 -1.353 0.171 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.545 -1.639 -1.496 1.00 0.00 H new ATOM 0 HG SER A 13 -15.541 -3.495 -0.528 1.00 0.00 H new ATOM 212 N GLY A 14 -10.867 -2.948 0.062 1.00 0.00 N ATOM 213 CA GLY A 14 -9.934 -3.979 -0.343 1.00 0.00 C ATOM 214 C GLY A 14 -9.385 -4.756 0.836 1.00 0.00 C ATOM 215 O GLY A 14 -9.913 -4.670 1.945 1.00 0.00 O ATOM 0 H GLY A 14 -10.604 -2.441 0.907 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.431 -4.666 -1.028 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.109 -3.524 -0.891 1.00 0.00 H new ATOM 219 N VAL A 15 -8.325 -5.516 0.597 1.00 0.00 N ATOM 220 CA VAL A 15 -7.701 -6.313 1.646 1.00 0.00 C ATOM 221 C VAL A 15 -6.181 -6.282 1.530 1.00 0.00 C ATOM 222 O VAL A 15 -5.635 -5.987 0.469 1.00 0.00 O ATOM 223 CB VAL A 15 -8.178 -7.778 1.598 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.699 -8.535 2.828 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.693 -7.843 1.480 1.00 0.00 C ATOM 0 H VAL A 15 -7.878 -5.598 -0.316 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.999 -5.872 2.597 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.748 -8.253 0.716 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.045 -9.567 2.777 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.610 -8.519 2.864 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.099 -8.062 3.725 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.011 -8.885 1.447 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.146 -7.352 2.341 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.009 -7.339 0.567 1.00 0.00 H new ATOM 235 N CYS A 16 -5.502 -6.592 2.631 1.00 0.00 N ATOM 236 CA CYS A 16 -4.043 -6.604 2.654 1.00 0.00 C ATOM 237 C CYS A 16 -3.518 -8.015 2.889 1.00 0.00 C ATOM 238 O CYS A 16 -3.554 -8.524 4.009 1.00 0.00 O ATOM 239 CB CYS A 16 -3.521 -5.664 3.743 1.00 0.00 C ATOM 240 SG CYS A 16 -3.939 -3.911 3.477 1.00 0.00 S ATOM 0 H CYS A 16 -5.939 -6.838 3.519 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.685 -6.258 1.685 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.924 -5.980 4.705 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.437 -5.763 3.804 1.00 0.00 H new ATOM 245 N ARG A 17 -3.031 -8.644 1.824 1.00 0.00 N ATOM 246 CA ARG A 17 -2.498 -10.000 1.914 1.00 0.00 C ATOM 247 C ARG A 17 -0.990 -10.007 1.698 1.00 0.00 C ATOM 248 O ARG A 17 -0.425 -9.052 1.167 1.00 0.00 O ATOM 249 CB ARG A 17 -3.173 -10.907 0.884 1.00 0.00 C ATOM 250 CG ARG A 17 -4.677 -10.701 0.788 1.00 0.00 C ATOM 251 CD ARG A 17 -5.436 -12.013 0.925 1.00 0.00 C ATOM 252 NE ARG A 17 -6.372 -11.989 2.047 1.00 0.00 N ATOM 253 CZ ARG A 17 -6.014 -12.182 3.316 1.00 0.00 C ATOM 254 NH1 ARG A 17 -4.745 -12.413 3.628 1.00 0.00 N ATOM 255 NH2 ARG A 17 -6.929 -12.143 4.275 1.00 0.00 N ATOM 0 H ARG A 17 -2.994 -8.237 0.889 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.707 -10.378 2.915 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.727 -10.728 -0.094 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.972 -11.947 1.141 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.000 -10.011 1.567 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.920 -10.238 -0.168 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.981 -12.215 0.003 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.727 -12.830 1.062 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.357 -11.814 1.847 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.037 -12.444 2.894 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.478 -12.560 4.601 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.906 -11.965 4.041 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.656 -12.291 5.247 1.00 0.00 H new ATOM 269 N ASP A 18 -0.342 -11.089 2.109 1.00 0.00 N ATOM 270 CA ASP A 18 1.096 -11.215 1.958 1.00 0.00 C ATOM 271 C ASP A 18 1.476 -11.306 0.486 1.00 0.00 C ATOM 272 O ASP A 18 0.862 -12.045 -0.283 1.00 0.00 O ATOM 273 CB ASP A 18 1.606 -12.448 2.707 1.00 0.00 C ATOM 274 CG ASP A 18 1.892 -12.160 4.167 1.00 0.00 C ATOM 275 OD1 ASP A 18 0.933 -11.871 4.915 1.00 0.00 O ATOM 276 OD2 ASP A 18 3.075 -12.221 4.564 1.00 0.00 O ATOM 0 H ASP A 18 -0.793 -11.891 2.550 1.00 0.00 H new ATOM 0 HA ASP A 18 1.562 -10.326 2.384 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.866 -13.245 2.635 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.514 -12.812 2.227 1.00 0.00 H new ATOM 281 N LYS A 19 2.490 -10.546 0.104 1.00 0.00 N ATOM 282 CA LYS A 19 2.959 -10.532 -1.278 1.00 0.00 C ATOM 283 C LYS A 19 3.449 -11.912 -1.714 1.00 0.00 C ATOM 284 O LYS A 19 3.596 -12.177 -2.906 1.00 0.00 O ATOM 285 CB LYS A 19 4.080 -9.505 -1.445 1.00 0.00 C ATOM 286 CG LYS A 19 5.328 -9.830 -0.641 1.00 0.00 C ATOM 287 CD LYS A 19 6.499 -8.953 -1.053 1.00 0.00 C ATOM 288 CE LYS A 19 7.375 -9.640 -2.089 1.00 0.00 C ATOM 289 NZ LYS A 19 8.623 -10.184 -1.490 1.00 0.00 N ATOM 0 H LYS A 19 3.007 -9.929 0.731 1.00 0.00 H new ATOM 0 HA LYS A 19 2.117 -10.255 -1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.345 -9.437 -2.500 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.710 -8.524 -1.146 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.124 -9.692 0.421 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.590 -10.879 -0.782 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.125 -8.012 -1.458 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.097 -8.707 -0.175 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.815 -10.449 -2.558 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.630 -8.931 -2.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.191 -10.644 -2.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.170 -9.409 -1.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.381 -10.880 -0.756 1.00 0.00 H new ATOM 303 N SER A 20 3.710 -12.786 -0.744 1.00 0.00 N ATOM 304 CA SER A 20 4.192 -14.131 -1.040 1.00 0.00 C ATOM 305 C SER A 20 3.040 -15.130 -1.160 1.00 0.00 C ATOM 306 O SER A 20 3.254 -16.340 -1.084 1.00 0.00 O ATOM 307 CB SER A 20 5.169 -14.589 0.045 1.00 0.00 C ATOM 308 OG SER A 20 6.413 -14.971 -0.517 1.00 0.00 O ATOM 0 H SER A 20 3.596 -12.587 0.250 1.00 0.00 H new ATOM 0 HA SER A 20 4.705 -14.096 -2.001 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.323 -13.784 0.764 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.741 -15.428 0.593 1.00 0.00 H new ATOM 0 HG SER A 20 7.020 -15.258 0.197 1.00 0.00 H new ATOM 314 N GLU A 21 1.823 -14.627 -1.352 1.00 0.00 N ATOM 315 CA GLU A 21 0.663 -15.484 -1.486 1.00 0.00 C ATOM 316 C GLU A 21 0.433 -15.853 -2.941 1.00 0.00 C ATOM 317 O GLU A 21 0.841 -15.139 -3.857 1.00 0.00 O ATOM 318 CB GLU A 21 -0.579 -14.801 -0.919 1.00 0.00 C ATOM 319 CG GLU A 21 -1.351 -15.664 0.064 1.00 0.00 C ATOM 320 CD GLU A 21 -2.827 -15.758 -0.272 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.154 -15.961 -1.459 1.00 0.00 O ATOM 322 OE2 GLU A 21 -3.656 -15.627 0.654 1.00 0.00 O ATOM 0 H GLU A 21 1.621 -13.629 -1.417 1.00 0.00 H new ATOM 0 HA GLU A 21 0.851 -16.396 -0.920 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.281 -13.877 -0.423 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.238 -14.523 -1.741 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.921 -16.666 0.077 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.237 -15.255 1.068 1.00 0.00 H new ATOM 329 N ARG A 22 -0.217 -16.980 -3.129 1.00 0.00 N ATOM 330 CA ARG A 22 -0.519 -17.493 -4.451 1.00 0.00 C ATOM 331 C ARG A 22 -1.994 -17.308 -4.797 1.00 0.00 C ATOM 332 O ARG A 22 -2.385 -17.410 -5.960 1.00 0.00 O ATOM 333 CB ARG A 22 -0.149 -18.971 -4.509 1.00 0.00 C ATOM 334 CG ARG A 22 1.177 -19.234 -5.199 1.00 0.00 C ATOM 335 CD ARG A 22 1.017 -20.137 -6.414 1.00 0.00 C ATOM 336 NE ARG A 22 1.281 -19.426 -7.663 1.00 0.00 N ATOM 337 CZ ARG A 22 0.386 -18.661 -8.286 1.00 0.00 C ATOM 338 NH1 ARG A 22 -0.832 -18.505 -7.780 1.00 0.00 N ATOM 339 NH2 ARG A 22 0.709 -18.052 -9.419 1.00 0.00 N ATOM 0 H ARG A 22 -0.553 -17.570 -2.368 1.00 0.00 H new ATOM 0 HA ARG A 22 0.064 -16.934 -5.183 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.107 -19.367 -3.495 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.936 -19.515 -5.031 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.620 -18.287 -5.507 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.868 -19.695 -4.493 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.698 -20.984 -6.328 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.005 -20.542 -6.434 1.00 0.00 H new ATOM 0 HE ARG A 22 2.206 -19.521 -8.083 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.086 -18.972 -6.910 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.513 -17.918 -8.262 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.642 -18.170 -9.813 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.024 -17.466 -9.896 1.00 0.00 H new ATOM 353 N ASN A 23 -2.806 -17.038 -3.784 1.00 0.00 N ATOM 354 CA ASN A 23 -4.238 -16.840 -3.984 1.00 0.00 C ATOM 355 C ASN A 23 -4.633 -15.396 -3.696 1.00 0.00 C ATOM 356 O ASN A 23 -5.278 -15.105 -2.688 1.00 0.00 O ATOM 357 CB ASN A 23 -5.034 -17.790 -3.086 1.00 0.00 C ATOM 358 CG ASN A 23 -6.411 -18.092 -3.643 1.00 0.00 C ATOM 359 OD1 ASN A 23 -6.979 -17.298 -4.392 1.00 0.00 O ATOM 360 ND2 ASN A 23 -6.957 -19.248 -3.278 1.00 0.00 N ATOM 0 H ASN A 23 -2.499 -16.951 -2.815 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.469 -17.058 -5.027 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.481 -18.722 -2.966 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.135 -17.349 -2.094 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.882 -19.506 -3.621 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.451 -19.877 -2.655 1.00 0.00 H new ATOM 367 N CYS A 24 -4.237 -14.492 -4.587 1.00 0.00 N ATOM 368 CA CYS A 24 -4.548 -13.078 -4.425 1.00 0.00 C ATOM 369 C CYS A 24 -4.762 -12.404 -5.776 1.00 0.00 C ATOM 370 O CYS A 24 -4.090 -12.727 -6.756 1.00 0.00 O ATOM 371 CB CYS A 24 -3.422 -12.373 -3.667 1.00 0.00 C ATOM 372 SG CYS A 24 -3.990 -11.053 -2.546 1.00 0.00 S ATOM 0 H CYS A 24 -3.701 -14.714 -5.426 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.472 -13.001 -3.852 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.869 -13.113 -3.088 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.725 -11.947 -4.388 1.00 0.00 H new ATOM 377 N LYS A 25 -5.697 -11.461 -5.816 1.00 0.00 N ATOM 378 CA LYS A 25 -5.998 -10.731 -7.043 1.00 0.00 C ATOM 379 C LYS A 25 -5.569 -9.271 -6.915 1.00 0.00 C ATOM 380 O LYS A 25 -6.355 -8.418 -6.497 1.00 0.00 O ATOM 381 CB LYS A 25 -7.492 -10.812 -7.358 1.00 0.00 C ATOM 382 CG LYS A 25 -7.861 -11.977 -8.264 1.00 0.00 C ATOM 383 CD LYS A 25 -8.708 -11.522 -9.443 1.00 0.00 C ATOM 384 CE LYS A 25 -9.626 -12.632 -9.928 1.00 0.00 C ATOM 385 NZ LYS A 25 -10.942 -12.106 -10.381 1.00 0.00 N ATOM 0 H LYS A 25 -6.260 -11.184 -5.012 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.441 -11.189 -7.860 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.048 -10.899 -6.424 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.806 -9.881 -7.831 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.953 -12.456 -8.631 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.407 -12.726 -7.691 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.303 -10.656 -9.153 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.058 -11.203 -10.258 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.147 -13.167 -10.748 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.780 -13.353 -9.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.538 -12.894 -10.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.411 -11.618 -9.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.798 -11.438 -11.165 1.00 0.00 H new ATOM 399 N PRO A 26 -4.308 -8.963 -7.270 1.00 0.00 N ATOM 400 CA PRO A 26 -3.772 -7.600 -7.190 1.00 0.00 C ATOM 401 C PRO A 26 -4.710 -6.564 -7.798 1.00 0.00 C ATOM 402 O PRO A 26 -5.184 -6.724 -8.923 1.00 0.00 O ATOM 403 CB PRO A 26 -2.477 -7.686 -7.997 1.00 0.00 C ATOM 404 CG PRO A 26 -2.044 -9.105 -7.861 1.00 0.00 C ATOM 405 CD PRO A 26 -3.304 -9.922 -7.773 1.00 0.00 C ATOM 0 HA PRO A 26 -3.632 -7.279 -6.158 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.642 -7.420 -9.041 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.722 -7.002 -7.609 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.440 -9.411 -8.715 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.429 -9.241 -6.971 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.588 -10.326 -8.745 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.186 -10.769 -7.097 1.00 0.00 H new ATOM 413 N MET A 27 -4.969 -5.498 -7.048 1.00 0.00 N ATOM 414 CA MET A 27 -5.845 -4.429 -7.510 1.00 0.00 C ATOM 415 C MET A 27 -5.087 -3.109 -7.590 1.00 0.00 C ATOM 416 O MET A 27 -4.743 -2.516 -6.567 1.00 0.00 O ATOM 417 CB MET A 27 -7.048 -4.285 -6.576 1.00 0.00 C ATOM 418 CG MET A 27 -8.336 -3.915 -7.295 1.00 0.00 C ATOM 419 SD MET A 27 -9.110 -2.431 -6.624 1.00 0.00 S ATOM 420 CE MET A 27 -10.098 -3.130 -5.305 1.00 0.00 C ATOM 0 H MET A 27 -4.583 -5.352 -6.115 1.00 0.00 H new ATOM 0 HA MET A 27 -6.201 -4.687 -8.507 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.197 -5.223 -6.041 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.828 -3.523 -5.828 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.125 -3.762 -8.353 1.00 0.00 H new ATOM 0 HG3 MET A 27 -9.037 -4.747 -7.227 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.638 -2.333 -4.794 1.00 0.00 H new ATOM 0 HE2 MET A 27 -10.810 -3.842 -5.722 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.448 -3.641 -4.595 1.00 0.00 H new ATOM 430 N ALA A 28 -4.826 -2.653 -8.811 1.00 0.00 N ATOM 431 CA ALA A 28 -4.107 -1.406 -9.022 1.00 0.00 C ATOM 432 C ALA A 28 -4.884 -0.223 -8.459 1.00 0.00 C ATOM 433 O ALA A 28 -5.918 -0.394 -7.815 1.00 0.00 O ATOM 434 CB ALA A 28 -3.830 -1.200 -10.503 1.00 0.00 C ATOM 0 H ALA A 28 -5.103 -3.130 -9.669 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.157 -1.470 -8.491 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.292 -0.263 -10.646 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.226 -2.026 -10.879 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.773 -1.163 -11.048 1.00 0.00 H new ATOM 440 N TRP A 29 -4.380 0.977 -8.717 1.00 0.00 N ATOM 441 CA TRP A 29 -5.016 2.199 -8.250 1.00 0.00 C ATOM 442 C TRP A 29 -5.334 2.133 -6.758 1.00 0.00 C ATOM 443 O TRP A 29 -6.340 2.680 -6.305 1.00 0.00 O ATOM 444 CB TRP A 29 -6.289 2.467 -9.048 1.00 0.00 C ATOM 445 CG TRP A 29 -6.243 1.944 -10.453 1.00 0.00 C ATOM 446 CD1 TRP A 29 -7.085 1.027 -11.015 1.00 0.00 C ATOM 447 CD2 TRP A 29 -5.307 2.308 -11.473 1.00 0.00 C ATOM 448 NE1 TRP A 29 -6.728 0.798 -12.323 1.00 0.00 N ATOM 449 CE2 TRP A 29 -5.639 1.574 -12.627 1.00 0.00 C ATOM 450 CE3 TRP A 29 -4.219 3.185 -11.523 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -4.923 1.690 -13.816 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -3.509 3.300 -12.703 1.00 0.00 C ATOM 453 CH2 TRP A 29 -3.864 2.556 -13.835 1.00 0.00 C ATOM 0 H TRP A 29 -3.525 1.129 -9.252 1.00 0.00 H new ATOM 0 HA TRP A 29 -4.315 3.019 -8.404 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -7.134 2.015 -8.529 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -6.470 3.541 -9.076 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -7.910 0.551 -10.506 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -7.196 0.156 -12.962 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.938 3.762 -10.655 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -5.194 1.117 -14.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.667 3.974 -12.753 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -3.289 2.668 -14.743 1.00 0.00 H new ATOM 464 N THR A 30 -4.468 1.469 -5.997 1.00 0.00 N ATOM 465 CA THR A 30 -4.658 1.346 -4.555 1.00 0.00 C ATOM 466 C THR A 30 -3.460 0.669 -3.897 1.00 0.00 C ATOM 467 O THR A 30 -2.801 -0.176 -4.502 1.00 0.00 O ATOM 468 CB THR A 30 -5.937 0.566 -4.242 1.00 0.00 C ATOM 469 OG1 THR A 30 -6.202 0.578 -2.851 1.00 0.00 O ATOM 470 CG2 THR A 30 -5.887 -0.880 -4.684 1.00 0.00 C ATOM 0 H THR A 30 -3.630 1.009 -6.354 1.00 0.00 H new ATOM 0 HA THR A 30 -4.751 2.353 -4.147 1.00 0.00 H new ATOM 0 HB THR A 30 -6.724 1.071 -4.802 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.051 -0.317 -2.482 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.827 -1.371 -4.430 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.733 -0.926 -5.762 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.065 -1.387 -4.179 1.00 0.00 H new ATOM 478 N TYR A 31 -3.188 1.049 -2.653 1.00 0.00 N ATOM 479 CA TYR A 31 -2.071 0.482 -1.905 1.00 0.00 C ATOM 480 C TYR A 31 -2.458 0.242 -0.449 1.00 0.00 C ATOM 481 O TYR A 31 -3.430 0.811 0.046 1.00 0.00 O ATOM 482 CB TYR A 31 -0.857 1.411 -1.976 1.00 0.00 C ATOM 483 CG TYR A 31 -1.090 2.766 -1.347 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.143 2.912 0.034 1.00 0.00 C ATOM 485 CD2 TYR A 31 -1.257 3.899 -2.133 1.00 0.00 C ATOM 486 CE1 TYR A 31 -1.357 4.149 0.613 1.00 0.00 C ATOM 487 CE2 TYR A 31 -1.469 5.138 -1.563 1.00 0.00 C ATOM 488 CZ TYR A 31 -1.518 5.259 -0.190 1.00 0.00 C ATOM 489 OH TYR A 31 -1.730 6.492 0.382 1.00 0.00 O ATOM 0 H TYR A 31 -3.726 1.748 -2.141 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.813 -0.476 -2.357 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.014 0.930 -1.480 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.577 1.549 -3.020 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.015 2.045 0.665 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.220 3.809 -3.209 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.398 4.246 1.688 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.596 6.009 -2.189 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.822 7.168 -0.322 1.00 0.00 H new ATOM 499 N CYS A 32 -1.692 -0.607 0.231 1.00 0.00 N ATOM 500 CA CYS A 32 -1.959 -0.923 1.630 1.00 0.00 C ATOM 501 C CYS A 32 -1.008 -0.171 2.554 1.00 0.00 C ATOM 502 O CYS A 32 0.056 0.285 2.135 1.00 0.00 O ATOM 503 CB CYS A 32 -1.839 -2.431 1.862 1.00 0.00 C ATOM 504 SG CYS A 32 -2.146 -2.963 3.578 1.00 0.00 S ATOM 0 H CYS A 32 -0.883 -1.087 -0.164 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.976 -0.607 1.861 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.543 -2.943 1.206 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.839 -2.752 1.570 1.00 0.00 H new ATOM 509 N GLU A 33 -1.409 -0.041 3.811 1.00 0.00 N ATOM 510 CA GLU A 33 -0.607 0.661 4.809 1.00 0.00 C ATOM 511 C GLU A 33 0.771 0.024 4.968 1.00 0.00 C ATOM 512 O GLU A 33 1.733 0.694 5.344 1.00 0.00 O ATOM 513 CB GLU A 33 -1.329 0.671 6.159 1.00 0.00 C ATOM 514 CG GLU A 33 -2.646 1.428 6.141 1.00 0.00 C ATOM 515 CD GLU A 33 -2.934 2.126 7.456 1.00 0.00 C ATOM 516 OE1 GLU A 33 -2.659 1.529 8.517 1.00 0.00 O ATOM 517 OE2 GLU A 33 -3.435 3.270 7.423 1.00 0.00 O ATOM 0 H GLU A 33 -2.289 -0.414 4.167 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.471 1.685 4.462 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.515 -0.357 6.469 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.674 1.116 6.908 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.626 2.166 5.339 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.457 0.735 5.916 1.00 0.00 H new ATOM 524 N ASN A 34 0.860 -1.271 4.690 1.00 0.00 N ATOM 525 CA ASN A 34 2.122 -1.993 4.814 1.00 0.00 C ATOM 526 C ASN A 34 2.912 -1.951 3.510 1.00 0.00 C ATOM 527 O ASN A 34 2.360 -2.162 2.429 1.00 0.00 O ATOM 528 CB ASN A 34 1.864 -3.445 5.222 1.00 0.00 C ATOM 529 CG ASN A 34 2.883 -3.952 6.223 1.00 0.00 C ATOM 530 OD1 ASN A 34 4.075 -3.661 6.117 1.00 0.00 O ATOM 531 ND2 ASN A 34 2.419 -4.718 7.202 1.00 0.00 N ATOM 0 H ASN A 34 0.075 -1.843 4.378 1.00 0.00 H new ATOM 0 HA ASN A 34 2.714 -1.503 5.587 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.865 -3.527 5.651 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.884 -4.078 4.335 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.058 -5.091 7.904 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.423 -4.934 7.252 1.00 0.00 H new ATOM 538 N ARG A 35 4.208 -1.679 3.622 1.00 0.00 N ATOM 539 CA ARG A 35 5.083 -1.608 2.464 1.00 0.00 C ATOM 540 C ARG A 35 5.517 -3.001 2.001 1.00 0.00 C ATOM 541 O ARG A 35 6.273 -3.134 1.040 1.00 0.00 O ATOM 542 CB ARG A 35 6.309 -0.766 2.809 1.00 0.00 C ATOM 543 CG ARG A 35 6.329 0.586 2.121 1.00 0.00 C ATOM 544 CD ARG A 35 5.181 1.466 2.589 1.00 0.00 C ATOM 545 NE ARG A 35 5.407 1.992 3.933 1.00 0.00 N ATOM 546 CZ ARG A 35 4.766 3.044 4.436 1.00 0.00 C ATOM 547 NH1 ARG A 35 3.860 3.686 3.711 1.00 0.00 N ATOM 548 NH2 ARG A 35 5.033 3.456 5.669 1.00 0.00 N ATOM 0 H ARG A 35 4.675 -1.503 4.511 1.00 0.00 H new ATOM 0 HA ARG A 35 4.532 -1.145 1.645 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.345 -0.616 3.888 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.208 -1.318 2.534 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.277 1.085 2.323 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.266 0.447 1.042 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.052 2.294 1.892 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.255 0.891 2.576 1.00 0.00 H new ATOM 0 HE ARG A 35 6.097 1.525 4.521 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.651 3.374 2.763 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.372 4.492 4.102 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.729 2.966 6.231 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.542 4.262 6.055 1.00 0.00 H new ATOM 562 N ASN A 36 5.033 -4.037 2.686 1.00 0.00 N ATOM 563 CA ASN A 36 5.375 -5.411 2.335 1.00 0.00 C ATOM 564 C ASN A 36 4.125 -6.200 1.953 1.00 0.00 C ATOM 565 O ASN A 36 4.214 -7.276 1.362 1.00 0.00 O ATOM 566 CB ASN A 36 6.087 -6.096 3.503 1.00 0.00 C ATOM 567 CG ASN A 36 6.971 -7.241 3.048 1.00 0.00 C ATOM 568 OD1 ASN A 36 6.847 -8.367 3.531 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.871 -6.959 2.113 1.00 0.00 N ATOM 0 H ASN A 36 4.405 -3.949 3.485 1.00 0.00 H new ATOM 0 HA ASN A 36 6.045 -5.385 1.476 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.692 -5.363 4.037 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.345 -6.471 4.208 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.494 -7.689 1.768 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.940 -6.012 1.740 1.00 0.00 H new ATOM 576 N GLN A 37 2.962 -5.655 2.294 1.00 0.00 N ATOM 577 CA GLN A 37 1.695 -6.296 1.992 1.00 0.00 C ATOM 578 C GLN A 37 1.063 -5.672 0.750 1.00 0.00 C ATOM 579 O GLN A 37 1.253 -4.486 0.477 1.00 0.00 O ATOM 580 CB GLN A 37 0.756 -6.163 3.189 1.00 0.00 C ATOM 581 CG GLN A 37 -0.088 -7.399 3.441 1.00 0.00 C ATOM 582 CD GLN A 37 -0.814 -7.350 4.772 1.00 0.00 C ATOM 583 OE1 GLN A 37 -0.958 -6.286 5.374 1.00 0.00 O ATOM 584 NE2 GLN A 37 -1.273 -8.506 5.237 1.00 0.00 N ATOM 0 H GLN A 37 2.875 -4.764 2.783 1.00 0.00 H new ATOM 0 HA GLN A 37 1.871 -7.353 1.791 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.346 -5.948 4.080 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.097 -5.310 3.030 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.817 -7.506 2.638 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.550 -8.282 3.412 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -1.130 -9.363 4.703 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.768 -8.537 6.128 1.00 0.00 H new ATOM 593 N LYS A 38 0.325 -6.476 -0.006 1.00 0.00 N ATOM 594 CA LYS A 38 -0.318 -5.999 -1.226 1.00 0.00 C ATOM 595 C LYS A 38 -1.808 -5.763 -1.009 1.00 0.00 C ATOM 596 O LYS A 38 -2.422 -6.365 -0.128 1.00 0.00 O ATOM 597 CB LYS A 38 -0.117 -6.999 -2.373 1.00 0.00 C ATOM 598 CG LYS A 38 1.040 -7.967 -2.166 1.00 0.00 C ATOM 599 CD LYS A 38 1.767 -8.252 -3.470 1.00 0.00 C ATOM 600 CE LYS A 38 1.272 -9.536 -4.119 1.00 0.00 C ATOM 601 NZ LYS A 38 1.012 -9.359 -5.573 1.00 0.00 N ATOM 0 H LYS A 38 0.157 -7.460 0.203 1.00 0.00 H new ATOM 0 HA LYS A 38 0.149 -5.051 -1.492 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.035 -7.572 -2.505 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.049 -6.445 -3.297 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.740 -7.550 -1.442 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.665 -8.900 -1.746 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.624 -7.418 -4.157 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.838 -8.329 -3.281 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.012 -10.324 -3.976 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.358 -9.864 -3.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.676 -10.256 -5.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.287 -8.625 -5.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.890 -9.071 -6.050 1.00 0.00 H new ATOM 615 N CYS A 39 -2.382 -4.891 -1.831 1.00 0.00 N ATOM 616 CA CYS A 39 -3.802 -4.578 -1.747 1.00 0.00 C ATOM 617 C CYS A 39 -4.572 -5.350 -2.811 1.00 0.00 C ATOM 618 O CYS A 39 -4.523 -5.017 -3.995 1.00 0.00 O ATOM 619 CB CYS A 39 -4.030 -3.077 -1.917 1.00 0.00 C ATOM 620 SG CYS A 39 -5.782 -2.576 -1.867 1.00 0.00 S ATOM 0 H CYS A 39 -1.883 -4.388 -2.565 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.165 -4.874 -0.763 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.490 -2.548 -1.132 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.601 -2.761 -2.868 1.00 0.00 H new ATOM 625 N CYS A 40 -5.268 -6.391 -2.380 1.00 0.00 N ATOM 626 CA CYS A 40 -6.037 -7.227 -3.286 1.00 0.00 C ATOM 627 C CYS A 40 -7.515 -6.855 -3.258 1.00 0.00 C ATOM 628 O CYS A 40 -7.971 -6.146 -2.361 1.00 0.00 O ATOM 629 CB CYS A 40 -5.862 -8.694 -2.899 1.00 0.00 C ATOM 630 SG CYS A 40 -4.531 -9.550 -3.800 1.00 0.00 S ATOM 0 H CYS A 40 -5.315 -6.677 -1.402 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.668 -7.067 -4.299 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.659 -8.754 -1.830 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.801 -9.219 -3.075 1.00 0.00 H new ATOM 635 N GLU A 41 -8.256 -7.338 -4.249 1.00 0.00 N ATOM 636 CA GLU A 41 -9.684 -7.057 -4.342 1.00 0.00 C ATOM 637 C GLU A 41 -10.427 -7.605 -3.127 1.00 0.00 C ATOM 638 O GLU A 41 -10.967 -6.845 -2.323 1.00 0.00 O ATOM 639 CB GLU A 41 -10.262 -7.663 -5.622 1.00 0.00 C ATOM 640 CG GLU A 41 -11.608 -7.079 -6.018 1.00 0.00 C ATOM 641 CD GLU A 41 -12.282 -7.868 -7.123 1.00 0.00 C ATOM 642 OE1 GLU A 41 -12.174 -9.111 -7.117 1.00 0.00 O ATOM 643 OE2 GLU A 41 -12.919 -7.241 -7.996 1.00 0.00 O ATOM 0 H GLU A 41 -7.892 -7.926 -4.999 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.815 -5.975 -4.368 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.555 -7.510 -6.438 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.368 -8.740 -5.489 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.260 -7.053 -5.145 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.471 -6.048 -6.344 1.00 0.00 H new ATOM 650 N TYR A 42 -10.451 -8.927 -3.000 1.00 0.00 N ATOM 651 CA TYR A 42 -11.128 -9.576 -1.883 1.00 0.00 C ATOM 652 C TYR A 42 -10.318 -10.762 -1.370 1.00 0.00 C ATOM 653 O TYR A 42 -9.542 -11.335 -2.164 1.00 0.00 O ATOM 654 CB TYR A 42 -12.523 -10.040 -2.306 1.00 0.00 C ATOM 655 CG TYR A 42 -13.618 -9.051 -1.973 1.00 0.00 C ATOM 656 CD1 TYR A 42 -13.674 -7.812 -2.598 1.00 0.00 C ATOM 657 CD2 TYR A 42 -14.594 -9.358 -1.033 1.00 0.00 C ATOM 658 CE1 TYR A 42 -14.674 -6.906 -2.296 1.00 0.00 C ATOM 659 CE2 TYR A 42 -15.596 -8.457 -0.727 1.00 0.00 C ATOM 660 CZ TYR A 42 -15.631 -7.233 -1.360 1.00 0.00 C ATOM 661 OH TYR A 42 -16.628 -6.333 -1.056 1.00 0.00 O ATOM 662 OXT TYR A 42 -10.465 -11.106 -0.179 1.00 0.00 O ATOM 0 H TYR A 42 -10.009 -9.571 -3.657 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.223 -8.849 -1.076 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.525 -10.223 -3.380 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.743 -10.990 -1.820 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.925 -7.552 -3.331 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -14.569 -10.315 -0.534 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -14.705 -5.947 -2.791 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -16.348 -8.711 0.005 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.221 -6.719 -0.378 1.00 0.00 H new TER 672 TYR A 42