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 Set 1.1: A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.31) USER MOD Set 1.2: A 27 MET CE :methyl -147:sc= 0 (180deg=0) USER MOD Set 2.1: A 19 LYS NZ :NH3+ -173:sc= -0.319 (180deg=-0.391) USER MOD Set 2.2: A 36 ASN : amide:sc= -0.309 X(o=-0.63,f=-0.45) USER MOD Single : A 1 ILE N :NH3+ -165:sc= -0.283 (180deg=-0.517) USER MOD Single : A 2 MED CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -0.337 K(o=-0.34,f=-2.5!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.551 K(o=-0.55,f=-1.2!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -126:sc= 0.827 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.321 X(o=-0.32,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.215 K(o=-0.21,f=-1.1) 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 -4.239 17.898 -11.482 1.00 0.00 N ATOM 2 CA ILE A 1 -3.854 17.290 -12.782 1.00 0.00 C ATOM 3 C ILE A 1 -3.891 15.768 -12.709 1.00 0.00 C ATOM 4 O ILE A 1 -3.697 15.182 -11.644 1.00 0.00 O ATOM 5 CB ILE A 1 -2.441 17.734 -13.209 1.00 0.00 C ATOM 6 CG1 ILE A 1 -2.301 19.253 -13.089 1.00 0.00 C ATOM 7 CG2 ILE A 1 -2.152 17.280 -14.632 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.565 19.696 -11.842 1.00 0.00 C ATOM 0 H1 ILE A 1 -4.453 18.906 -11.620 1.00 0.00 H new ATOM 0 H2 ILE A 1 -5.080 17.414 -11.108 1.00 0.00 H new ATOM 0 H3 ILE A 1 -3.454 17.800 -10.807 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.578 17.635 -13.520 1.00 0.00 H new ATOM 0 HB ILE A 1 -1.713 17.268 -12.544 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -1.775 19.632 -13.965 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -3.294 19.703 -13.094 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -1.151 17.601 -14.920 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -2.215 16.193 -14.687 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -2.883 17.720 -15.310 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.503 20.784 -11.823 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -2.102 19.348 -10.960 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.559 19.275 -11.844 1.00 0.00 H new HETATM 22 N MED A 2 -4.144 15.132 -13.848 1.00 0.00 N HETATM 23 CA MED A 2 -4.207 13.677 -13.914 1.00 0.00 C HETATM 24 C MED A 2 -5.628 13.183 -13.665 1.00 0.00 C HETATM 25 O MED A 2 -6.569 13.974 -13.601 1.00 0.00 O HETATM 26 CB MED A 2 -3.715 13.185 -15.276 1.00 0.00 C HETATM 27 CG MED A 2 -4.495 13.762 -16.448 1.00 0.00 C HETATM 28 SD MED A 2 -3.489 14.831 -17.497 1.00 0.00 S HETATM 29 CE MED A 2 -3.566 13.946 -19.053 1.00 0.00 C HETATM 0 HG3 MED A 2 -4.897 12.946 -17.048 1.00 0.00 H new HETATM 0 HG2 MED A 2 -5.346 14.328 -16.069 1.00 0.00 H new HETATM 0 HE3 MED A 2 -2.990 14.483 -19.806 1.00 0.00 H new HETATM 0 HE2 MED A 2 -3.151 12.946 -18.924 1.00 0.00 H new HETATM 0 HE1 MED A 2 -4.604 13.869 -19.377 1.00 0.00 H new HETATM 0 HB3 MED A 2 -2.662 13.444 -15.388 1.00 0.00 H new HETATM 0 HB2 MED A 2 -3.781 12.097 -15.306 1.00 0.00 H new HETATM 0 HA MED A 2 -3.559 13.275 -13.135 1.00 0.00 H new ATOM 39 N PHE A 3 -5.777 11.870 -13.526 1.00 0.00 N ATOM 40 CA PHE A 3 -7.083 11.270 -13.285 1.00 0.00 C ATOM 41 C PHE A 3 -6.985 10.149 -12.256 1.00 0.00 C ATOM 42 O PHE A 3 -6.650 9.013 -12.591 1.00 0.00 O ATOM 43 CB PHE A 3 -7.669 10.729 -14.590 1.00 0.00 C ATOM 44 CG PHE A 3 -8.435 11.754 -15.375 1.00 0.00 C ATOM 45 CD1 PHE A 3 -7.775 12.644 -16.208 1.00 0.00 C ATOM 46 CD2 PHE A 3 -9.816 11.829 -15.282 1.00 0.00 C ATOM 47 CE1 PHE A 3 -8.477 13.589 -16.932 1.00 0.00 C ATOM 48 CE2 PHE A 3 -10.524 12.772 -16.004 1.00 0.00 C ATOM 49 CZ PHE A 3 -9.853 13.652 -16.830 1.00 0.00 C ATOM 0 H PHE A 3 -5.009 11.201 -13.576 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.743 12.044 -12.892 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -6.860 10.340 -15.208 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.328 9.891 -14.363 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.699 12.598 -16.292 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.345 11.143 -14.638 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -7.950 14.277 -17.577 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -11.600 12.820 -15.922 1.00 0.00 H new ATOM 0 HZ PHE A 3 -10.404 14.389 -17.396 1.00 0.00 H new ATOM 59 N PHE A 4 -7.278 10.476 -11.001 1.00 0.00 N ATOM 60 CA PHE A 4 -7.222 9.496 -9.922 1.00 0.00 C ATOM 61 C PHE A 4 -5.810 8.937 -9.770 1.00 0.00 C ATOM 62 O PHE A 4 -5.391 8.066 -10.533 1.00 0.00 O ATOM 63 CB PHE A 4 -8.212 8.359 -10.187 1.00 0.00 C ATOM 64 CG PHE A 4 -9.436 8.416 -9.317 1.00 0.00 C ATOM 65 CD1 PHE A 4 -9.319 8.458 -7.937 1.00 0.00 C ATOM 66 CD2 PHE A 4 -10.702 8.426 -9.879 1.00 0.00 C ATOM 67 CE1 PHE A 4 -10.443 8.511 -7.133 1.00 0.00 C ATOM 68 CE2 PHE A 4 -11.829 8.479 -9.082 1.00 0.00 C ATOM 69 CZ PHE A 4 -11.700 8.521 -7.708 1.00 0.00 C ATOM 0 H PHE A 4 -7.557 11.412 -10.706 1.00 0.00 H new ATOM 0 HA PHE A 4 -7.496 9.996 -8.993 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -8.517 8.390 -11.233 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.708 7.405 -10.030 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -8.339 8.449 -7.484 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -10.809 8.392 -10.953 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -10.339 8.544 -6.059 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -12.810 8.488 -9.533 1.00 0.00 H new ATOM 0 HZ PHE A 4 -12.580 8.562 -7.083 1.00 0.00 H new ATOM 79 N GLU A 5 -5.083 9.444 -8.779 1.00 0.00 N ATOM 80 CA GLU A 5 -3.718 8.996 -8.526 1.00 0.00 C ATOM 81 C GLU A 5 -3.675 8.026 -7.348 1.00 0.00 C ATOM 82 O GLU A 5 -3.242 8.383 -6.253 1.00 0.00 O ATOM 83 CB GLU A 5 -2.809 10.195 -8.250 1.00 0.00 C ATOM 84 CG GLU A 5 -2.632 11.112 -9.448 1.00 0.00 C ATOM 85 CD GLU A 5 -1.224 11.665 -9.557 1.00 0.00 C ATOM 86 OE1 GLU A 5 -0.714 12.191 -8.544 1.00 0.00 O ATOM 87 OE2 GLU A 5 -0.633 11.574 -10.653 1.00 0.00 O ATOM 0 H GLU A 5 -5.416 10.165 -8.139 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.360 8.476 -9.415 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.221 10.770 -7.421 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.831 9.833 -7.932 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.875 10.565 -10.359 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.338 11.939 -9.375 1.00 0.00 H new ATOM 94 N MET A 6 -4.123 6.797 -7.586 1.00 0.00 N ATOM 95 CA MET A 6 -4.135 5.771 -6.551 1.00 0.00 C ATOM 96 C MET A 6 -4.941 6.226 -5.336 1.00 0.00 C ATOM 97 O MET A 6 -5.240 7.410 -5.184 1.00 0.00 O ATOM 98 CB MET A 6 -2.703 5.431 -6.141 1.00 0.00 C ATOM 99 CG MET A 6 -2.280 4.021 -6.523 1.00 0.00 C ATOM 100 SD MET A 6 -1.253 3.237 -5.267 1.00 0.00 S ATOM 101 CE MET A 6 0.308 4.076 -5.535 1.00 0.00 C ATOM 0 H MET A 6 -4.483 6.488 -8.489 1.00 0.00 H new ATOM 0 HA MET A 6 -4.613 4.879 -6.956 1.00 0.00 H new ATOM 0 HB2 MET A 6 -2.022 6.144 -6.605 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.604 5.552 -5.062 1.00 0.00 H new ATOM 0 HG2 MET A 6 -3.169 3.413 -6.691 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.733 4.053 -7.465 1.00 0.00 H new ATOM 0 HE1 MET A 6 1.049 3.699 -4.831 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.649 3.893 -6.554 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.176 5.147 -5.384 1.00 0.00 H new ATOM 111 N GLN A 7 -5.295 5.275 -4.478 1.00 0.00 N ATOM 112 CA GLN A 7 -6.071 5.578 -3.280 1.00 0.00 C ATOM 113 C GLN A 7 -5.740 4.600 -2.157 1.00 0.00 C ATOM 114 O GLN A 7 -4.836 3.774 -2.287 1.00 0.00 O ATOM 115 CB GLN A 7 -7.567 5.528 -3.595 1.00 0.00 C ATOM 116 CG GLN A 7 -8.147 6.872 -4.003 1.00 0.00 C ATOM 117 CD GLN A 7 -8.314 7.816 -2.827 1.00 0.00 C ATOM 118 OE1 GLN A 7 -7.334 8.273 -2.239 1.00 0.00 O ATOM 119 NE2 GLN A 7 -9.561 8.112 -2.478 1.00 0.00 N ATOM 0 H GLN A 7 -5.058 4.289 -4.589 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.810 6.583 -2.948 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.737 4.810 -4.397 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -8.102 5.161 -2.719 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.497 7.334 -4.746 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -9.115 6.716 -4.480 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -10.344 7.710 -2.994 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.736 8.741 -1.694 1.00 0.00 H new ATOM 128 N ALA A 8 -6.476 4.695 -1.054 1.00 0.00 N ATOM 129 CA ALA A 8 -6.259 3.816 0.088 1.00 0.00 C ATOM 130 C ALA A 8 -6.930 2.464 -0.130 1.00 0.00 C ATOM 131 O ALA A 8 -7.970 2.375 -0.782 1.00 0.00 O ATOM 132 CB ALA A 8 -6.776 4.466 1.361 1.00 0.00 C ATOM 0 H ALA A 8 -7.228 5.372 -0.928 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.187 3.650 0.191 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.607 3.798 2.205 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.249 5.405 1.530 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.844 4.662 1.262 1.00 0.00 H new ATOM 138 N CYS A 9 -6.330 1.413 0.421 1.00 0.00 N ATOM 139 CA CYS A 9 -6.874 0.067 0.285 1.00 0.00 C ATOM 140 C CYS A 9 -8.209 -0.060 1.008 1.00 0.00 C ATOM 141 O CYS A 9 -9.071 -0.839 0.607 1.00 0.00 O ATOM 142 CB CYS A 9 -5.890 -0.967 0.831 1.00 0.00 C ATOM 143 SG CYS A 9 -6.204 -2.665 0.253 1.00 0.00 S ATOM 0 H CYS A 9 -5.469 1.468 0.965 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.035 -0.120 -0.777 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.879 -0.678 0.545 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.930 -0.952 1.920 1.00 0.00 H new ATOM 148 N TRP A 10 -8.375 0.713 2.075 1.00 0.00 N ATOM 149 CA TRP A 10 -9.615 0.683 2.849 1.00 0.00 C ATOM 150 C TRP A 10 -10.682 1.539 2.177 1.00 0.00 C ATOM 151 O TRP A 10 -11.862 1.189 2.170 1.00 0.00 O ATOM 152 CB TRP A 10 -9.396 1.167 4.293 1.00 0.00 C ATOM 153 CG TRP A 10 -8.070 1.818 4.540 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.850 1.216 4.652 1.00 0.00 C ATOM 155 CD2 TRP A 10 -7.850 3.209 4.710 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.880 2.165 4.878 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.475 3.401 4.919 1.00 0.00 C ATOM 158 CE3 TRP A 10 -8.695 4.307 4.702 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -5.925 4.665 5.119 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -8.158 5.565 4.901 1.00 0.00 C ATOM 161 CH2 TRP A 10 -6.780 5.735 5.106 1.00 0.00 C ATOM 0 H TRP A 10 -7.673 1.365 2.424 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.951 -0.353 2.886 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.186 1.873 4.549 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.499 0.316 4.967 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.673 0.153 4.575 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.884 1.981 4.996 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.756 4.182 4.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.865 4.796 5.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.807 6.428 4.899 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.386 6.729 5.256 1.00 0.00 H new ATOM 172 N SER A 11 -10.258 2.664 1.610 1.00 0.00 N ATOM 173 CA SER A 11 -11.174 3.573 0.933 1.00 0.00 C ATOM 174 C SER A 11 -11.778 2.918 -0.306 1.00 0.00 C ATOM 175 O SER A 11 -12.871 3.281 -0.740 1.00 0.00 O ATOM 176 CB SER A 11 -10.447 4.861 0.540 1.00 0.00 C ATOM 177 OG SER A 11 -11.287 5.991 0.707 1.00 0.00 O ATOM 0 H SER A 11 -9.284 2.968 1.606 1.00 0.00 H new ATOM 0 HA SER A 11 -11.983 3.814 1.623 1.00 0.00 H new ATOM 0 HB2 SER A 11 -9.551 4.977 1.149 1.00 0.00 H new ATOM 0 HB3 SER A 11 -10.121 4.796 -0.498 1.00 0.00 H new ATOM 0 HG SER A 11 -10.799 6.802 0.451 1.00 0.00 H new ATOM 183 N HIS A 12 -11.058 1.952 -0.874 1.00 0.00 N ATOM 184 CA HIS A 12 -11.525 1.251 -2.065 1.00 0.00 C ATOM 185 C HIS A 12 -12.135 -0.107 -1.713 1.00 0.00 C ATOM 186 O HIS A 12 -12.413 -0.917 -2.597 1.00 0.00 O ATOM 187 CB HIS A 12 -10.369 1.063 -3.051 1.00 0.00 C ATOM 188 CG HIS A 12 -10.719 1.430 -4.459 1.00 0.00 C ATOM 189 ND1 HIS A 12 -11.674 0.764 -5.198 1.00 0.00 N ATOM 190 CD2 HIS A 12 -10.233 2.403 -5.268 1.00 0.00 C ATOM 191 CE1 HIS A 12 -11.761 1.309 -6.397 1.00 0.00 C ATOM 192 NE2 HIS A 12 -10.899 2.306 -6.466 1.00 0.00 N ATOM 0 H HIS A 12 -10.151 1.639 -0.528 1.00 0.00 H new ATOM 0 HA HIS A 12 -12.302 1.860 -2.527 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.523 1.668 -2.726 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -10.045 0.022 -3.025 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.466 3.121 -5.018 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -12.425 0.993 -7.188 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.751 2.907 -7.277 1.00 0.00 H new ATOM 201 N SER A 13 -12.345 -0.352 -0.421 1.00 0.00 N ATOM 202 CA SER A 13 -12.925 -1.611 0.036 1.00 0.00 C ATOM 203 C SER A 13 -12.098 -2.803 -0.442 1.00 0.00 C ATOM 204 O SER A 13 -12.516 -3.546 -1.331 1.00 0.00 O ATOM 205 CB SER A 13 -14.365 -1.741 -0.463 1.00 0.00 C ATOM 206 OG SER A 13 -14.930 -2.982 -0.075 1.00 0.00 O ATOM 0 H SER A 13 -12.122 0.305 0.327 1.00 0.00 H new ATOM 0 HA SER A 13 -12.922 -1.608 1.126 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.966 -0.924 -0.065 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.386 -1.652 -1.549 1.00 0.00 H new ATOM 0 HG SER A 13 -15.851 -3.040 -0.405 1.00 0.00 H new ATOM 212 N GLY A 14 -10.926 -2.982 0.158 1.00 0.00 N ATOM 213 CA GLY A 14 -10.061 -4.083 -0.214 1.00 0.00 C ATOM 214 C GLY A 14 -9.390 -4.719 0.987 1.00 0.00 C ATOM 215 O GLY A 14 -9.804 -4.501 2.126 1.00 0.00 O ATOM 0 H GLY A 14 -10.560 -2.382 0.897 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.644 -4.837 -0.743 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.299 -3.725 -0.906 1.00 0.00 H new ATOM 219 N VAL A 15 -8.352 -5.508 0.732 1.00 0.00 N ATOM 220 CA VAL A 15 -7.622 -6.181 1.802 1.00 0.00 C ATOM 221 C VAL A 15 -6.120 -6.176 1.535 1.00 0.00 C ATOM 222 O VAL A 15 -5.681 -6.011 0.398 1.00 0.00 O ATOM 223 CB VAL A 15 -8.096 -7.637 1.975 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.496 -8.249 3.231 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.615 -7.704 2.014 1.00 0.00 C ATOM 0 H VAL A 15 -7.997 -5.698 -0.205 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.826 -5.627 2.719 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.752 -8.215 1.117 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.842 -9.277 3.336 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.409 -8.238 3.157 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.806 -7.671 4.101 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.930 -8.740 2.137 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.984 -7.111 2.851 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.021 -7.309 1.083 1.00 0.00 H new ATOM 235 N CYS A 16 -5.337 -6.364 2.594 1.00 0.00 N ATOM 236 CA CYS A 16 -3.884 -6.389 2.480 1.00 0.00 C ATOM 237 C CYS A 16 -3.352 -7.788 2.775 1.00 0.00 C ATOM 238 O CYS A 16 -3.294 -8.209 3.930 1.00 0.00 O ATOM 239 CB CYS A 16 -3.255 -5.377 3.441 1.00 0.00 C ATOM 240 SG CYS A 16 -3.527 -3.637 2.976 1.00 0.00 S ATOM 0 H CYS A 16 -5.687 -6.501 3.542 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.615 -6.118 1.459 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.659 -5.542 4.440 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.182 -5.563 3.496 1.00 0.00 H new ATOM 245 N ARG A 17 -2.972 -8.506 1.724 1.00 0.00 N ATOM 246 CA ARG A 17 -2.456 -9.863 1.873 1.00 0.00 C ATOM 247 C ARG A 17 -0.950 -9.910 1.640 1.00 0.00 C ATOM 248 O ARG A 17 -0.359 -8.962 1.121 1.00 0.00 O ATOM 249 CB ARG A 17 -3.159 -10.812 0.900 1.00 0.00 C ATOM 250 CG ARG A 17 -4.649 -10.543 0.753 1.00 0.00 C ATOM 251 CD ARG A 17 -5.464 -11.819 0.877 1.00 0.00 C ATOM 252 NE ARG A 17 -6.847 -11.551 1.265 1.00 0.00 N ATOM 253 CZ ARG A 17 -7.661 -12.465 1.787 1.00 0.00 C ATOM 254 NH1 ARG A 17 -7.238 -13.707 1.985 1.00 0.00 N ATOM 255 NH2 ARG A 17 -8.904 -12.136 2.114 1.00 0.00 N ATOM 0 H ARG A 17 -3.011 -8.172 0.761 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.657 -10.183 2.895 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.686 -10.731 -0.079 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.016 -11.838 1.239 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.968 -9.832 1.515 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.842 -10.080 -0.215 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.451 -12.351 -0.074 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.001 -12.474 1.615 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.210 -10.608 1.128 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.283 -13.966 1.737 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.868 -14.402 2.386 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.235 -11.183 1.965 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.528 -12.836 2.514 1.00 0.00 H new ATOM 269 N ASP A 18 -0.334 -11.024 2.024 1.00 0.00 N ATOM 270 CA ASP A 18 1.099 -11.205 1.858 1.00 0.00 C ATOM 271 C ASP A 18 1.458 -11.330 0.384 1.00 0.00 C ATOM 272 O ASP A 18 0.813 -12.063 -0.367 1.00 0.00 O ATOM 273 CB ASP A 18 1.570 -12.447 2.620 1.00 0.00 C ATOM 274 CG ASP A 18 2.058 -12.117 4.016 1.00 0.00 C ATOM 275 OD1 ASP A 18 1.216 -12.021 4.933 1.00 0.00 O ATOM 276 OD2 ASP A 18 3.284 -11.955 4.193 1.00 0.00 O ATOM 0 H ASP A 18 -0.810 -11.817 2.454 1.00 0.00 H new ATOM 0 HA ASP A 18 1.603 -10.328 2.265 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.751 -13.163 2.684 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.372 -12.930 2.062 1.00 0.00 H new ATOM 281 N LYS A 19 2.491 -10.606 -0.023 1.00 0.00 N ATOM 282 CA LYS A 19 2.947 -10.623 -1.408 1.00 0.00 C ATOM 283 C LYS A 19 3.278 -12.041 -1.868 1.00 0.00 C ATOM 284 O LYS A 19 3.300 -12.324 -3.067 1.00 0.00 O ATOM 285 CB LYS A 19 4.174 -9.723 -1.573 1.00 0.00 C ATOM 286 CG LYS A 19 4.044 -8.380 -0.871 1.00 0.00 C ATOM 287 CD LYS A 19 4.371 -7.226 -1.804 1.00 0.00 C ATOM 288 CE LYS A 19 5.872 -7.054 -1.972 1.00 0.00 C ATOM 289 NZ LYS A 19 6.508 -6.491 -0.750 1.00 0.00 N ATOM 0 H LYS A 19 3.033 -9.996 0.589 1.00 0.00 H new ATOM 0 HA LYS A 19 2.136 -10.245 -2.030 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.050 -10.243 -1.185 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.349 -9.553 -2.635 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.029 -8.265 -0.491 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.712 -8.353 -0.010 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.913 -7.402 -2.777 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.940 -6.305 -1.411 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.324 -8.018 -2.205 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.069 -6.397 -2.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.507 -6.279 -0.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.016 -5.617 -0.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.446 -7.183 0.024 1.00 0.00 H new ATOM 303 N SER A 20 3.543 -12.930 -0.914 1.00 0.00 N ATOM 304 CA SER A 20 3.878 -14.313 -1.230 1.00 0.00 C ATOM 305 C SER A 20 2.637 -15.204 -1.216 1.00 0.00 C ATOM 306 O SER A 20 2.740 -16.422 -1.063 1.00 0.00 O ATOM 307 CB SER A 20 4.909 -14.841 -0.232 1.00 0.00 C ATOM 308 OG SER A 20 6.071 -15.308 -0.896 1.00 0.00 O ATOM 0 H SER A 20 3.532 -12.716 0.083 1.00 0.00 H new ATOM 0 HA SER A 20 4.299 -14.336 -2.235 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.180 -14.051 0.468 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.472 -15.650 0.354 1.00 0.00 H new ATOM 0 HG SER A 20 6.715 -15.638 -0.235 1.00 0.00 H new ATOM 314 N GLU A 21 1.468 -14.595 -1.380 1.00 0.00 N ATOM 315 CA GLU A 21 0.224 -15.320 -1.389 1.00 0.00 C ATOM 316 C GLU A 21 -0.100 -15.797 -2.799 1.00 0.00 C ATOM 317 O GLU A 21 -0.015 -15.038 -3.765 1.00 0.00 O ATOM 318 CB GLU A 21 -0.888 -14.425 -0.852 1.00 0.00 C ATOM 319 CG GLU A 21 -2.264 -15.011 -1.030 1.00 0.00 C ATOM 320 CD GLU A 21 -3.202 -14.672 0.112 1.00 0.00 C ATOM 321 OE1 GLU A 21 -2.747 -14.670 1.275 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.394 -14.407 -0.157 1.00 0.00 O ATOM 0 H GLU A 21 1.367 -13.588 -1.509 1.00 0.00 H new ATOM 0 HA GLU A 21 0.312 -16.198 -0.749 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.715 -14.238 0.208 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.844 -13.460 -1.357 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.691 -14.646 -1.964 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.183 -16.094 -1.118 1.00 0.00 H new ATOM 329 N ARG A 22 -0.460 -17.063 -2.901 1.00 0.00 N ATOM 330 CA ARG A 22 -0.789 -17.674 -4.184 1.00 0.00 C ATOM 331 C ARG A 22 -2.253 -17.454 -4.562 1.00 0.00 C ATOM 332 O ARG A 22 -2.658 -17.733 -5.691 1.00 0.00 O ATOM 333 CB ARG A 22 -0.480 -19.172 -4.140 1.00 0.00 C ATOM 334 CG ARG A 22 0.726 -19.569 -4.976 1.00 0.00 C ATOM 335 CD ARG A 22 0.340 -20.511 -6.106 1.00 0.00 C ATOM 336 NE ARG A 22 1.437 -21.404 -6.473 1.00 0.00 N ATOM 337 CZ ARG A 22 1.460 -22.130 -7.589 1.00 0.00 C ATOM 338 NH1 ARG A 22 0.450 -22.071 -8.448 1.00 0.00 N ATOM 339 NH2 ARG A 22 2.496 -22.916 -7.846 1.00 0.00 N ATOM 0 H ARG A 22 -0.534 -17.697 -2.105 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.176 -17.194 -4.947 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.308 -19.469 -3.105 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.352 -19.725 -4.490 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.192 -18.675 -5.390 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.469 -20.050 -4.339 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.524 -21.103 -5.805 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.040 -19.929 -6.977 1.00 0.00 H new ATOM 0 HE ARG A 22 2.231 -21.475 -5.837 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.349 -21.467 -8.255 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.473 -22.629 -9.301 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.275 -22.964 -7.189 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.514 -23.472 -8.701 1.00 0.00 H new ATOM 353 N ASN A 23 -3.044 -16.952 -3.621 1.00 0.00 N ATOM 354 CA ASN A 23 -4.460 -16.699 -3.868 1.00 0.00 C ATOM 355 C ASN A 23 -4.802 -15.236 -3.609 1.00 0.00 C ATOM 356 O ASN A 23 -5.514 -14.912 -2.658 1.00 0.00 O ATOM 357 CB ASN A 23 -5.323 -17.604 -2.988 1.00 0.00 C ATOM 358 CG ASN A 23 -6.780 -17.601 -3.408 1.00 0.00 C ATOM 359 OD1 ASN A 23 -7.385 -16.544 -3.585 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.351 -18.789 -3.569 1.00 0.00 N ATOM 0 H ASN A 23 -2.730 -16.712 -2.681 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.668 -16.921 -4.915 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.938 -18.623 -3.031 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.246 -17.278 -1.951 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.329 -18.851 -3.850 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.811 -19.640 -3.411 1.00 0.00 H new ATOM 367 N CYS A 24 -4.287 -14.354 -4.459 1.00 0.00 N ATOM 368 CA CYS A 24 -4.538 -12.924 -4.318 1.00 0.00 C ATOM 369 C CYS A 24 -4.822 -12.278 -5.672 1.00 0.00 C ATOM 370 O CYS A 24 -4.208 -12.629 -6.680 1.00 0.00 O ATOM 371 CB CYS A 24 -3.339 -12.241 -3.659 1.00 0.00 C ATOM 372 SG CYS A 24 -3.781 -10.855 -2.562 1.00 0.00 S ATOM 0 H CYS A 24 -3.695 -14.603 -5.251 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.418 -12.798 -3.687 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.783 -12.982 -3.084 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.670 -11.875 -4.438 1.00 0.00 H new ATOM 377 N LYS A 25 -5.751 -11.328 -5.681 1.00 0.00 N ATOM 378 CA LYS A 25 -6.115 -10.622 -6.904 1.00 0.00 C ATOM 379 C LYS A 25 -5.576 -9.193 -6.878 1.00 0.00 C ATOM 380 O LYS A 25 -6.199 -8.298 -6.305 1.00 0.00 O ATOM 381 CB LYS A 25 -7.635 -10.604 -7.075 1.00 0.00 C ATOM 382 CG LYS A 25 -8.219 -11.949 -7.475 1.00 0.00 C ATOM 383 CD LYS A 25 -9.736 -11.896 -7.552 1.00 0.00 C ATOM 384 CE LYS A 25 -10.377 -12.452 -6.290 1.00 0.00 C ATOM 385 NZ LYS A 25 -11.856 -12.280 -6.296 1.00 0.00 N ATOM 0 H LYS A 25 -6.266 -11.029 -4.853 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.671 -11.148 -7.749 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.093 -10.282 -6.140 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.898 -9.864 -7.831 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.815 -12.250 -8.442 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.916 -12.708 -6.753 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.058 -10.865 -7.701 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.078 -12.465 -8.416 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.135 -13.511 -6.196 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.957 -11.951 -5.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.255 -12.672 -5.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.088 -11.268 -6.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.260 -12.780 -7.113 1.00 0.00 H new ATOM 399 N PRO A 26 -4.403 -8.957 -7.496 1.00 0.00 N ATOM 400 CA PRO A 26 -3.779 -7.630 -7.535 1.00 0.00 C ATOM 401 C PRO A 26 -4.768 -6.522 -7.884 1.00 0.00 C ATOM 402 O PRO A 26 -5.363 -6.523 -8.962 1.00 0.00 O ATOM 403 CB PRO A 26 -2.729 -7.774 -8.634 1.00 0.00 C ATOM 404 CG PRO A 26 -2.349 -9.213 -8.602 1.00 0.00 C ATOM 405 CD PRO A 26 -3.589 -9.968 -8.200 1.00 0.00 C ATOM 0 HA PRO A 26 -3.373 -7.343 -6.565 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -3.132 -7.492 -9.607 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.868 -7.132 -8.447 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.992 -9.543 -9.578 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.541 -9.386 -7.892 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.112 -10.369 -9.068 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.351 -10.812 -7.553 1.00 0.00 H new ATOM 413 N MET A 27 -4.931 -5.573 -6.966 1.00 0.00 N ATOM 414 CA MET A 27 -5.839 -4.454 -7.176 1.00 0.00 C ATOM 415 C MET A 27 -5.059 -3.172 -7.454 1.00 0.00 C ATOM 416 O MET A 27 -4.318 -2.689 -6.599 1.00 0.00 O ATOM 417 CB MET A 27 -6.740 -4.264 -5.953 1.00 0.00 C ATOM 418 CG MET A 27 -8.182 -3.938 -6.304 1.00 0.00 C ATOM 419 SD MET A 27 -8.391 -2.239 -6.872 1.00 0.00 S ATOM 420 CE MET A 27 -10.061 -1.901 -6.318 1.00 0.00 C ATOM 0 H MET A 27 -4.445 -5.558 -6.069 1.00 0.00 H new ATOM 0 HA MET A 27 -6.461 -4.677 -8.043 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.718 -5.173 -5.351 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.335 -3.463 -5.335 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.526 -4.622 -7.080 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.811 -4.105 -5.430 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.548 -1.225 -7.021 1.00 0.00 H new ATOM 0 HE2 MET A 27 -10.622 -2.834 -6.264 1.00 0.00 H new ATOM 0 HE3 MET A 27 -10.030 -1.438 -5.331 1.00 0.00 H new ATOM 430 N ALA A 28 -5.227 -2.630 -8.655 1.00 0.00 N ATOM 431 CA ALA A 28 -4.536 -1.410 -9.044 1.00 0.00 C ATOM 432 C ALA A 28 -5.158 -0.188 -8.381 1.00 0.00 C ATOM 433 O ALA A 28 -6.093 -0.308 -7.588 1.00 0.00 O ATOM 434 CB ALA A 28 -4.551 -1.255 -10.558 1.00 0.00 C ATOM 0 H ALA A 28 -5.836 -3.018 -9.375 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.503 -1.486 -8.706 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.031 -0.338 -10.835 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.051 -2.108 -11.016 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.582 -1.207 -10.909 1.00 0.00 H new ATOM 440 N TRP A 29 -4.633 0.987 -8.717 1.00 0.00 N ATOM 441 CA TRP A 29 -5.123 2.248 -8.172 1.00 0.00 C ATOM 442 C TRP A 29 -5.441 2.134 -6.682 1.00 0.00 C ATOM 443 O TRP A 29 -6.533 2.491 -6.240 1.00 0.00 O ATOM 444 CB TRP A 29 -6.360 2.711 -8.941 1.00 0.00 C ATOM 445 CG TRP A 29 -6.311 2.396 -10.406 1.00 0.00 C ATOM 446 CD1 TRP A 29 -7.071 1.483 -11.076 1.00 0.00 C ATOM 447 CD2 TRP A 29 -5.450 2.996 -11.381 1.00 0.00 C ATOM 448 NE1 TRP A 29 -6.737 1.478 -12.409 1.00 0.00 N ATOM 449 CE2 TRP A 29 -5.745 2.398 -12.621 1.00 0.00 C ATOM 450 CE3 TRP A 29 -4.462 3.982 -11.325 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -5.084 2.754 -13.794 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -3.807 4.334 -12.490 1.00 0.00 C ATOM 453 CH2 TRP A 29 -4.121 3.722 -13.710 1.00 0.00 C ATOM 0 H TRP A 29 -3.859 1.091 -9.373 1.00 0.00 H new ATOM 0 HA TRP A 29 -4.331 2.988 -8.286 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -7.243 2.243 -8.507 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -6.475 3.787 -8.813 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -7.825 0.855 -10.625 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -7.159 0.886 -13.124 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -4.215 4.460 -10.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -5.323 2.283 -14.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -3.040 5.094 -12.459 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -3.592 4.020 -14.603 1.00 0.00 H new ATOM 464 N THR A 30 -4.478 1.638 -5.912 1.00 0.00 N ATOM 465 CA THR A 30 -4.659 1.483 -4.474 1.00 0.00 C ATOM 466 C THR A 30 -3.380 0.982 -3.808 1.00 0.00 C ATOM 467 O THR A 30 -2.636 0.189 -4.385 1.00 0.00 O ATOM 468 CB THR A 30 -5.808 0.517 -4.183 1.00 0.00 C ATOM 469 OG1 THR A 30 -5.977 0.345 -2.787 1.00 0.00 O ATOM 470 CG2 THR A 30 -5.607 -0.852 -4.794 1.00 0.00 C ATOM 0 H THR A 30 -3.567 1.337 -6.259 1.00 0.00 H new ATOM 0 HA THR A 30 -4.901 2.462 -4.061 1.00 0.00 H new ATOM 0 HB THR A 30 -6.690 0.972 -4.634 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.957 -0.611 -2.570 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.458 -1.488 -4.550 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.523 -0.758 -5.877 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.695 -1.297 -4.397 1.00 0.00 H new ATOM 478 N TYR A 31 -3.135 1.453 -2.590 1.00 0.00 N ATOM 479 CA TYR A 31 -1.951 1.055 -1.836 1.00 0.00 C ATOM 480 C TYR A 31 -2.342 0.551 -0.450 1.00 0.00 C ATOM 481 O TYR A 31 -3.428 0.851 0.044 1.00 0.00 O ATOM 482 CB TYR A 31 -0.982 2.233 -1.710 1.00 0.00 C ATOM 483 CG TYR A 31 -1.619 3.490 -1.161 1.00 0.00 C ATOM 484 CD1 TYR A 31 -2.072 3.546 0.151 1.00 0.00 C ATOM 485 CD2 TYR A 31 -1.768 4.620 -1.956 1.00 0.00 C ATOM 486 CE1 TYR A 31 -2.656 4.693 0.655 1.00 0.00 C ATOM 487 CE2 TYR A 31 -2.350 5.770 -1.459 1.00 0.00 C ATOM 488 CZ TYR A 31 -2.791 5.801 -0.152 1.00 0.00 C ATOM 489 OH TYR A 31 -3.372 6.945 0.345 1.00 0.00 O ATOM 0 H TYR A 31 -3.742 2.112 -2.103 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.457 0.246 -2.374 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.155 1.943 -1.062 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.558 2.450 -2.691 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.966 2.680 0.787 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.423 4.599 -2.979 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.005 4.720 1.677 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.459 6.640 -2.090 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.389 7.633 -0.353 1.00 0.00 H new ATOM 499 N CYS A 32 -1.453 -0.218 0.171 1.00 0.00 N ATOM 500 CA CYS A 32 -1.713 -0.764 1.496 1.00 0.00 C ATOM 501 C CYS A 32 -1.017 0.061 2.573 1.00 0.00 C ATOM 502 O CYS A 32 -0.261 0.986 2.271 1.00 0.00 O ATOM 503 CB CYS A 32 -1.241 -2.217 1.567 1.00 0.00 C ATOM 504 SG CYS A 32 -2.542 -3.444 1.211 1.00 0.00 S ATOM 0 H CYS A 32 -0.548 -0.476 -0.222 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.788 -0.725 1.675 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.423 -2.356 0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.839 -2.408 2.562 1.00 0.00 H new ATOM 509 N GLU A 33 -1.280 -0.277 3.831 1.00 0.00 N ATOM 510 CA GLU A 33 -0.684 0.435 4.957 1.00 0.00 C ATOM 511 C GLU A 33 0.776 0.033 5.146 1.00 0.00 C ATOM 512 O GLU A 33 1.631 0.874 5.420 1.00 0.00 O ATOM 513 CB GLU A 33 -1.476 0.159 6.237 1.00 0.00 C ATOM 514 CG GLU A 33 -2.109 1.402 6.841 1.00 0.00 C ATOM 515 CD GLU A 33 -1.080 2.423 7.287 1.00 0.00 C ATOM 516 OE1 GLU A 33 0.001 2.010 7.754 1.00 0.00 O ATOM 517 OE2 GLU A 33 -1.356 3.635 7.169 1.00 0.00 O ATOM 0 H GLU A 33 -1.902 -1.040 4.097 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.719 1.503 4.741 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.258 -0.568 6.020 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.813 -0.296 6.973 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.775 1.859 6.109 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.723 1.114 7.694 1.00 0.00 H new ATOM 524 N ASN A 34 1.054 -1.258 4.996 1.00 0.00 N ATOM 525 CA ASN A 34 2.408 -1.770 5.152 1.00 0.00 C ATOM 526 C ASN A 34 3.153 -1.749 3.821 1.00 0.00 C ATOM 527 O ASN A 34 2.542 -1.828 2.754 1.00 0.00 O ATOM 528 CB ASN A 34 2.375 -3.194 5.709 1.00 0.00 C ATOM 529 CG ASN A 34 3.453 -3.433 6.747 1.00 0.00 C ATOM 530 OD1 ASN A 34 3.174 -3.502 7.944 1.00 0.00 O ATOM 531 ND2 ASN A 34 4.694 -3.558 6.292 1.00 0.00 N ATOM 0 H ASN A 34 0.358 -1.968 4.767 1.00 0.00 H new ATOM 0 HA ASN A 34 2.936 -1.125 5.854 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.398 -3.385 6.153 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.498 -3.904 4.891 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.462 -3.718 6.943 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.879 -3.494 5.291 1.00 0.00 H new ATOM 538 N ARG A 35 4.476 -1.639 3.890 1.00 0.00 N ATOM 539 CA ARG A 35 5.305 -1.605 2.690 1.00 0.00 C ATOM 540 C ARG A 35 5.741 -3.011 2.276 1.00 0.00 C ATOM 541 O ARG A 35 6.702 -3.172 1.523 1.00 0.00 O ATOM 542 CB ARG A 35 6.534 -0.723 2.923 1.00 0.00 C ATOM 543 CG ARG A 35 6.596 0.488 2.005 1.00 0.00 C ATOM 544 CD ARG A 35 7.563 0.267 0.854 1.00 0.00 C ATOM 545 NE ARG A 35 8.932 0.635 1.210 1.00 0.00 N ATOM 546 CZ ARG A 35 9.912 0.787 0.324 1.00 0.00 C ATOM 547 NH1 ARG A 35 9.682 0.603 -0.970 1.00 0.00 N ATOM 548 NH2 ARG A 35 11.128 1.123 0.733 1.00 0.00 N ATOM 0 H ARG A 35 4.997 -1.572 4.764 1.00 0.00 H new ATOM 0 HA ARG A 35 4.708 -1.184 1.881 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.537 -0.384 3.959 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.433 -1.322 2.782 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.602 0.698 1.611 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.904 1.364 2.577 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.536 -0.780 0.554 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.242 0.854 -0.007 1.00 0.00 H new ATOM 0 HE ARG A 35 9.148 0.784 2.196 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.749 0.343 -1.290 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.438 0.721 -1.644 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.311 1.265 1.726 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.880 1.240 0.054 1.00 0.00 H new ATOM 562 N ASN A 36 5.031 -4.025 2.764 1.00 0.00 N ATOM 563 CA ASN A 36 5.348 -5.408 2.436 1.00 0.00 C ATOM 564 C ASN A 36 4.076 -6.207 2.161 1.00 0.00 C ATOM 565 O ASN A 36 4.099 -7.436 2.120 1.00 0.00 O ATOM 566 CB ASN A 36 6.130 -6.053 3.579 1.00 0.00 C ATOM 567 CG ASN A 36 7.054 -7.152 3.096 1.00 0.00 C ATOM 568 OD1 ASN A 36 7.014 -8.277 3.594 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.894 -6.829 2.120 1.00 0.00 N ATOM 0 H ASN A 36 4.232 -3.912 3.388 1.00 0.00 H new ATOM 0 HA ASN A 36 5.960 -5.413 1.534 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.715 -5.290 4.092 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.431 -6.463 4.308 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.541 -7.526 1.753 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.892 -5.883 1.737 1.00 0.00 H new ATOM 576 N GLN A 37 2.967 -5.496 1.979 1.00 0.00 N ATOM 577 CA GLN A 37 1.685 -6.127 1.716 1.00 0.00 C ATOM 578 C GLN A 37 1.041 -5.540 0.464 1.00 0.00 C ATOM 579 O GLN A 37 1.225 -4.362 0.155 1.00 0.00 O ATOM 580 CB GLN A 37 0.764 -5.939 2.921 1.00 0.00 C ATOM 581 CG GLN A 37 0.133 -7.229 3.403 1.00 0.00 C ATOM 582 CD GLN A 37 -0.380 -7.134 4.827 1.00 0.00 C ATOM 583 OE1 GLN A 37 -0.570 -6.040 5.357 1.00 0.00 O ATOM 584 NE2 GLN A 37 -0.607 -8.283 5.453 1.00 0.00 N ATOM 0 H GLN A 37 2.935 -4.477 2.010 1.00 0.00 H new ATOM 0 HA GLN A 37 1.846 -7.192 1.548 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.333 -5.494 3.738 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.024 -5.233 2.660 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.691 -7.495 2.741 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.866 -8.033 3.338 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.435 -9.167 4.974 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.953 -8.281 6.412 1.00 0.00 H new ATOM 593 N LYS A 38 0.286 -6.365 -0.255 1.00 0.00 N ATOM 594 CA LYS A 38 -0.380 -5.920 -1.473 1.00 0.00 C ATOM 595 C LYS A 38 -1.874 -5.729 -1.237 1.00 0.00 C ATOM 596 O LYS A 38 -2.480 -6.435 -0.430 1.00 0.00 O ATOM 597 CB LYS A 38 -0.160 -6.921 -2.615 1.00 0.00 C ATOM 598 CG LYS A 38 0.945 -7.932 -2.353 1.00 0.00 C ATOM 599 CD LYS A 38 1.522 -8.473 -3.651 1.00 0.00 C ATOM 600 CE LYS A 38 0.821 -9.752 -4.084 1.00 0.00 C ATOM 601 NZ LYS A 38 0.493 -9.741 -5.536 1.00 0.00 N ATOM 0 H LYS A 38 0.121 -7.343 -0.016 1.00 0.00 H new ATOM 0 HA LYS A 38 0.057 -4.962 -1.756 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.091 -7.457 -2.798 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.075 -6.370 -3.526 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.737 -7.464 -1.768 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.553 -8.756 -1.757 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.425 -7.721 -4.434 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.587 -8.666 -3.524 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.458 -10.608 -3.862 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.094 -9.878 -3.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.017 -10.630 -5.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.136 -8.939 -5.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.369 -9.647 -6.089 1.00 0.00 H new ATOM 615 N CYS A 39 -2.463 -4.779 -1.952 1.00 0.00 N ATOM 616 CA CYS A 39 -3.887 -4.504 -1.828 1.00 0.00 C ATOM 617 C CYS A 39 -4.666 -5.274 -2.884 1.00 0.00 C ATOM 618 O CYS A 39 -4.675 -4.907 -4.060 1.00 0.00 O ATOM 619 CB CYS A 39 -4.160 -3.006 -1.958 1.00 0.00 C ATOM 620 SG CYS A 39 -5.913 -2.552 -1.752 1.00 0.00 S ATOM 0 H CYS A 39 -1.976 -4.186 -2.624 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.215 -4.830 -0.841 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.567 -2.473 -1.214 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.821 -2.669 -2.937 1.00 0.00 H new ATOM 625 N CYS A 40 -5.303 -6.351 -2.455 1.00 0.00 N ATOM 626 CA CYS A 40 -6.073 -7.196 -3.347 1.00 0.00 C ATOM 627 C CYS A 40 -7.561 -6.883 -3.252 1.00 0.00 C ATOM 628 O CYS A 40 -8.013 -6.242 -2.302 1.00 0.00 O ATOM 629 CB CYS A 40 -5.825 -8.658 -2.992 1.00 0.00 C ATOM 630 SG CYS A 40 -4.392 -9.400 -3.839 1.00 0.00 S ATOM 0 H CYS A 40 -5.300 -6.661 -1.483 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.754 -7.004 -4.372 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.678 -8.739 -1.915 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.716 -9.236 -3.236 1.00 0.00 H new ATOM 635 N GLU A 41 -8.319 -7.340 -4.243 1.00 0.00 N ATOM 636 CA GLU A 41 -9.759 -7.113 -4.274 1.00 0.00 C ATOM 637 C GLU A 41 -10.452 -7.865 -3.142 1.00 0.00 C ATOM 638 O GLU A 41 -11.234 -7.287 -2.387 1.00 0.00 O ATOM 639 CB GLU A 41 -10.337 -7.548 -5.622 1.00 0.00 C ATOM 640 CG GLU A 41 -11.452 -6.647 -6.125 1.00 0.00 C ATOM 641 CD GLU A 41 -12.227 -7.264 -7.273 1.00 0.00 C ATOM 642 OE1 GLU A 41 -12.797 -8.359 -7.083 1.00 0.00 O ATOM 643 OE2 GLU A 41 -12.266 -6.652 -8.360 1.00 0.00 O ATOM 0 H GLU A 41 -7.959 -7.871 -5.036 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.937 -6.046 -4.139 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.536 -7.569 -6.361 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.716 -8.566 -5.534 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.136 -6.430 -5.305 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.028 -5.696 -6.447 1.00 0.00 H new ATOM 650 N TYR A 42 -10.160 -9.156 -3.031 1.00 0.00 N ATOM 651 CA TYR A 42 -10.753 -9.988 -1.991 1.00 0.00 C ATOM 652 C TYR A 42 -9.703 -10.886 -1.347 1.00 0.00 C ATOM 653 O TYR A 42 -8.716 -11.228 -2.033 1.00 0.00 O ATOM 654 CB TYR A 42 -11.882 -10.840 -2.573 1.00 0.00 C ATOM 655 CG TYR A 42 -13.055 -11.015 -1.634 1.00 0.00 C ATOM 656 CD1 TYR A 42 -13.694 -9.914 -1.077 1.00 0.00 C ATOM 657 CD2 TYR A 42 -13.522 -12.281 -1.305 1.00 0.00 C ATOM 658 CE1 TYR A 42 -14.766 -10.070 -0.219 1.00 0.00 C ATOM 659 CE2 TYR A 42 -14.594 -12.445 -0.447 1.00 0.00 C ATOM 660 CZ TYR A 42 -15.211 -11.336 0.092 1.00 0.00 C ATOM 661 OH TYR A 42 -16.278 -11.496 0.948 1.00 0.00 O ATOM 662 OXT TYR A 42 -9.874 -11.241 -0.162 1.00 0.00 O ATOM 0 H TYR A 42 -9.516 -9.649 -3.649 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.161 -9.330 -1.224 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.233 -10.381 -3.497 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.487 -11.822 -2.834 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.347 -8.920 -1.319 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -13.040 -13.151 -1.726 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.252 -9.204 0.205 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.946 -13.436 -0.201 1.00 0.00 H new ATOM 0 HH TYR A 42 -16.466 -12.451 1.062 1.00 0.00 H new TER 672 TYR A 42