USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 315 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 Single : A 1 THR N :NH3+ -160:sc= 1.02 (180deg=0.74) USER MOD Single : A 1 THR OG1 : rot 106:sc= 0.501 USER MOD Single : A 2 THR OG1 : rot 171:sc= 0.456 USER MOD Single : A 6 SER OG : rot 180:sc= 0.104 USER MOD Single : A 11 SER OG : rot -86:sc= 0.403 USER MOD Single : A 12 ASN : amide:sc= 0.0948 K(o=0.095,f=-2.2!) USER MOD Single : A 14 ASN : amide:sc= -0.523 K(o=-0.52,f=-1.2) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.161 USER MOD Single : A 28 THR OG1 : rot 74:sc= 0.56 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.559 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.103 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.707 K(o=-0.71,f=-6.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.506 -3.270 7.485 1.00 0.00 N ATOM 2 CA THR A 1 -2.850 -4.279 6.633 1.00 0.00 C ATOM 3 C THR A 1 -2.777 -3.777 5.195 1.00 0.00 C ATOM 4 O THR A 1 -3.783 -3.730 4.488 1.00 0.00 O ATOM 5 CB THR A 1 -3.613 -5.618 6.686 1.00 0.00 C ATOM 6 OG1 THR A 1 -3.894 -5.961 8.052 1.00 0.00 O ATOM 7 CG2 THR A 1 -2.811 -6.739 6.041 1.00 0.00 C ATOM 0 H1 THR A 1 -3.261 -3.444 8.481 1.00 0.00 H new ATOM 0 H2 THR A 1 -3.183 -2.320 7.210 1.00 0.00 H new ATOM 0 H3 THR A 1 -4.537 -3.333 7.367 1.00 0.00 H new ATOM 0 HA THR A 1 -1.840 -4.443 7.008 1.00 0.00 H new ATOM 0 HB THR A 1 -4.543 -5.497 6.131 1.00 0.00 H new ATOM 0 HG1 THR A 1 -4.844 -5.811 8.238 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.377 -7.669 6.095 1.00 0.00 H new ATOM 0 HG22 THR A 1 -2.616 -6.493 4.997 1.00 0.00 H new ATOM 0 HG23 THR A 1 -1.865 -6.859 6.568 1.00 0.00 H new ATOM 17 N THR A 2 -1.587 -3.365 4.780 1.00 0.00 N ATOM 18 CA THR A 2 -1.385 -2.858 3.433 1.00 0.00 C ATOM 19 C THR A 2 -0.797 -3.946 2.533 1.00 0.00 C ATOM 20 O THR A 2 0.261 -4.517 2.817 1.00 0.00 O ATOM 21 CB THR A 2 -0.490 -1.590 3.423 1.00 0.00 C ATOM 22 OG1 THR A 2 -0.307 -1.116 2.082 1.00 0.00 O ATOM 23 CG2 THR A 2 0.865 -1.861 4.061 1.00 0.00 C ATOM 0 H THR A 2 -0.747 -3.373 5.359 1.00 0.00 H new ATOM 0 HA THR A 2 -2.360 -2.570 3.039 1.00 0.00 H new ATOM 0 HB THR A 2 -0.998 -0.825 4.010 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.130 -0.239 2.102 1.00 0.00 H new ATOM 0 HG21 THR A 2 1.467 -0.952 4.037 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.724 -2.176 5.095 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.376 -2.649 3.508 1.00 0.00 H new ATOM 31 N CYS A 3 -1.499 -4.236 1.454 1.00 0.00 N ATOM 32 CA CYS A 3 -1.116 -5.312 0.554 1.00 0.00 C ATOM 33 C CYS A 3 -0.887 -4.788 -0.863 1.00 0.00 C ATOM 34 O CYS A 3 -1.776 -4.191 -1.467 1.00 0.00 O ATOM 35 CB CYS A 3 -2.197 -6.395 0.547 1.00 0.00 C ATOM 36 SG CYS A 3 -2.566 -7.075 2.194 1.00 0.00 S ATOM 0 H CYS A 3 -2.345 -3.738 1.176 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.180 -5.740 0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.111 -5.980 0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.881 -7.207 -0.108 1.00 0.00 H new ATOM 41 N CYS A 4 0.308 -5.015 -1.384 1.00 0.00 N ATOM 42 CA CYS A 4 0.649 -4.615 -2.733 1.00 0.00 C ATOM 43 C CYS A 4 1.636 -5.626 -3.302 1.00 0.00 C ATOM 44 O CYS A 4 2.488 -6.130 -2.574 1.00 0.00 O ATOM 45 CB CYS A 4 1.266 -3.217 -2.734 1.00 0.00 C ATOM 46 SG CYS A 4 1.189 -2.380 -4.346 1.00 0.00 S ATOM 0 H CYS A 4 1.065 -5.481 -0.883 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.251 -4.587 -3.348 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.754 -2.604 -1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.308 -3.290 -2.423 1.00 0.00 H new ATOM 51 N PRO A 5 1.513 -5.980 -4.583 1.00 0.00 N ATOM 52 CA PRO A 5 2.366 -6.973 -5.217 1.00 0.00 C ATOM 53 C PRO A 5 3.458 -6.374 -6.118 1.00 0.00 C ATOM 54 O PRO A 5 3.736 -6.918 -7.188 1.00 0.00 O ATOM 55 CB PRO A 5 1.337 -7.726 -6.061 1.00 0.00 C ATOM 56 CG PRO A 5 0.324 -6.687 -6.461 1.00 0.00 C ATOM 57 CD PRO A 5 0.495 -5.507 -5.526 1.00 0.00 C ATOM 0 HA PRO A 5 2.929 -7.567 -4.497 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.801 -8.181 -6.936 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.873 -8.531 -5.491 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.475 -6.382 -7.496 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.687 -7.089 -6.391 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.822 -4.614 -6.059 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.437 -5.254 -5.021 1.00 0.00 H new ATOM 65 N SER A 6 4.093 -5.281 -5.700 1.00 0.00 N ATOM 66 CA SER A 6 5.104 -4.658 -6.534 1.00 0.00 C ATOM 67 C SER A 6 6.050 -3.800 -5.718 1.00 0.00 C ATOM 68 O SER A 6 5.627 -3.002 -4.879 1.00 0.00 O ATOM 69 CB SER A 6 4.459 -3.807 -7.624 1.00 0.00 C ATOM 70 OG SER A 6 5.439 -3.139 -8.405 1.00 0.00 O ATOM 0 H SER A 6 3.926 -4.820 -4.806 1.00 0.00 H new ATOM 0 HA SER A 6 5.677 -5.462 -6.996 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.847 -4.439 -8.267 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.792 -3.075 -7.169 1.00 0.00 H new ATOM 0 HG SER A 6 4.997 -2.603 -9.096 1.00 0.00 H new ATOM 76 N ILE A 7 7.330 -3.949 -6.020 1.00 0.00 N ATOM 77 CA ILE A 7 8.382 -3.161 -5.403 1.00 0.00 C ATOM 78 C ILE A 7 8.280 -1.723 -5.881 1.00 0.00 C ATOM 79 O ILE A 7 8.643 -0.784 -5.172 1.00 0.00 O ATOM 80 CB ILE A 7 9.781 -3.703 -5.777 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.853 -5.212 -5.543 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.855 -2.997 -4.967 1.00 0.00 C ATOM 83 CD1 ILE A 7 11.156 -5.838 -5.991 1.00 0.00 C ATOM 0 H ILE A 7 7.669 -4.625 -6.705 1.00 0.00 H new ATOM 0 HA ILE A 7 8.257 -3.220 -4.322 1.00 0.00 H new ATOM 0 HB ILE A 7 9.953 -3.507 -6.835 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.710 -5.413 -4.481 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.029 -5.692 -6.072 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.834 -3.389 -5.241 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.822 -1.927 -5.173 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.680 -3.167 -3.905 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.132 -6.910 -5.793 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.292 -5.670 -7.059 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.984 -5.386 -5.444 1.00 0.00 H new ATOM 95 N VAL A 8 7.746 -1.567 -7.083 1.00 0.00 N ATOM 96 CA VAL A 8 7.661 -0.263 -7.723 1.00 0.00 C ATOM 97 C VAL A 8 6.426 0.477 -7.228 1.00 0.00 C ATOM 98 O VAL A 8 6.375 1.705 -7.229 1.00 0.00 O ATOM 99 CB VAL A 8 7.609 -0.398 -9.261 1.00 0.00 C ATOM 100 CG1 VAL A 8 7.637 0.968 -9.931 1.00 0.00 C ATOM 101 CG2 VAL A 8 8.756 -1.264 -9.773 1.00 0.00 C ATOM 0 H VAL A 8 7.363 -2.332 -7.638 1.00 0.00 H new ATOM 0 HA VAL A 8 8.555 0.303 -7.461 1.00 0.00 H new ATOM 0 HB VAL A 8 6.669 -0.886 -9.518 1.00 0.00 H new ATOM 0 HG11 VAL A 8 7.599 0.843 -11.013 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.777 1.552 -9.603 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.555 1.489 -9.657 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.696 -1.343 -10.858 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.707 -0.810 -9.494 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.686 -2.259 -9.333 1.00 0.00 H new ATOM 111 N ALA A 9 5.436 -0.288 -6.788 1.00 0.00 N ATOM 112 CA ALA A 9 4.219 0.285 -6.235 1.00 0.00 C ATOM 113 C ALA A 9 4.418 0.610 -4.759 1.00 0.00 C ATOM 114 O ALA A 9 4.130 1.720 -4.314 1.00 0.00 O ATOM 115 CB ALA A 9 3.046 -0.665 -6.427 1.00 0.00 C ATOM 0 H ALA A 9 5.453 -1.308 -6.804 1.00 0.00 H new ATOM 0 HA ALA A 9 3.993 1.210 -6.766 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.144 -0.219 -6.007 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.898 -0.850 -7.491 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.254 -1.608 -5.921 1.00 0.00 H new ATOM 121 N ARG A 10 4.919 -0.372 -4.011 1.00 0.00 N ATOM 122 CA ARG A 10 5.215 -0.222 -2.605 1.00 0.00 C ATOM 123 C ARG A 10 6.123 0.978 -2.326 1.00 0.00 C ATOM 124 O ARG A 10 5.922 1.693 -1.343 1.00 0.00 O ATOM 125 CB ARG A 10 5.885 -1.497 -2.110 1.00 0.00 C ATOM 126 CG ARG A 10 5.848 -1.627 -0.612 1.00 0.00 C ATOM 127 CD ARG A 10 4.433 -1.883 -0.151 1.00 0.00 C ATOM 128 NE ARG A 10 4.022 -3.256 -0.424 1.00 0.00 N ATOM 129 CZ ARG A 10 3.172 -3.952 0.321 1.00 0.00 C ATOM 130 NH1 ARG A 10 2.621 -3.410 1.399 1.00 0.00 N ATOM 131 NH2 ARG A 10 2.887 -5.202 -0.010 1.00 0.00 N ATOM 0 H ARG A 10 5.130 -1.300 -4.377 1.00 0.00 H new ATOM 0 HA ARG A 10 4.278 -0.044 -2.078 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.392 -2.360 -2.558 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.922 -1.512 -2.447 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.496 -2.443 -0.293 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.231 -0.717 -0.150 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.356 -1.685 0.918 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.755 -1.193 -0.653 1.00 0.00 H new ATOM 0 HE ARG A 10 4.416 -3.714 -1.246 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.849 -2.451 1.661 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.969 -3.952 1.966 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.320 -5.623 -0.832 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.235 -5.744 0.557 1.00 0.00 H new ATOM 145 N SER A 11 7.109 1.193 -3.190 1.00 0.00 N ATOM 146 CA SER A 11 8.060 2.283 -3.013 1.00 0.00 C ATOM 147 C SER A 11 7.361 3.639 -3.059 1.00 0.00 C ATOM 148 O SER A 11 7.359 4.377 -2.075 1.00 0.00 O ATOM 149 CB SER A 11 9.149 2.208 -4.085 1.00 0.00 C ATOM 150 OG SER A 11 8.582 2.104 -5.379 1.00 0.00 O ATOM 0 H SER A 11 7.270 0.625 -4.022 1.00 0.00 H new ATOM 0 HA SER A 11 8.520 2.178 -2.030 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.779 3.096 -4.031 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.792 1.348 -3.896 1.00 0.00 H new ATOM 0 HG SER A 11 8.398 1.163 -5.581 1.00 0.00 H new ATOM 156 N ASN A 12 6.738 3.958 -4.189 1.00 0.00 N ATOM 157 CA ASN A 12 6.106 5.267 -4.348 1.00 0.00 C ATOM 158 C ASN A 12 4.948 5.425 -3.362 1.00 0.00 C ATOM 159 O ASN A 12 4.578 6.543 -2.996 1.00 0.00 O ATOM 160 CB ASN A 12 5.634 5.503 -5.789 1.00 0.00 C ATOM 161 CG ASN A 12 4.355 4.771 -6.155 1.00 0.00 C ATOM 162 OD1 ASN A 12 3.260 5.283 -5.948 1.00 0.00 O ATOM 163 ND2 ASN A 12 4.480 3.591 -6.734 1.00 0.00 N ATOM 0 H ASN A 12 6.656 3.341 -4.997 1.00 0.00 H new ATOM 0 HA ASN A 12 6.858 6.025 -4.128 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.483 6.572 -5.939 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.424 5.194 -6.473 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.650 3.075 -7.025 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.407 3.195 -6.891 1.00 0.00 H new ATOM 170 N PHE A 13 4.402 4.293 -2.932 1.00 0.00 N ATOM 171 CA PHE A 13 3.374 4.256 -1.891 1.00 0.00 C ATOM 172 C PHE A 13 3.886 4.876 -0.591 1.00 0.00 C ATOM 173 O PHE A 13 3.305 5.836 -0.084 1.00 0.00 O ATOM 174 CB PHE A 13 2.934 2.807 -1.650 1.00 0.00 C ATOM 175 CG PHE A 13 1.990 2.619 -0.493 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.718 3.159 -0.529 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.378 1.905 0.632 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.155 2.982 0.525 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.509 1.725 1.690 1.00 0.00 C ATOM 180 CZ PHE A 13 0.242 2.268 1.638 1.00 0.00 C ATOM 0 H PHE A 13 4.657 3.374 -3.293 1.00 0.00 H new ATOM 0 HA PHE A 13 2.519 4.842 -2.229 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.457 2.432 -2.555 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.821 2.196 -1.480 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.404 3.726 -1.393 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.372 1.485 0.681 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.149 3.402 0.479 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.821 1.160 2.556 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.438 2.135 2.466 1.00 0.00 H new ATOM 190 N ASN A 14 4.977 4.327 -0.057 1.00 0.00 N ATOM 191 CA ASN A 14 5.542 4.827 1.194 1.00 0.00 C ATOM 192 C ASN A 14 6.173 6.205 0.995 1.00 0.00 C ATOM 193 O ASN A 14 6.175 7.029 1.905 1.00 0.00 O ATOM 194 CB ASN A 14 6.562 3.838 1.800 1.00 0.00 C ATOM 195 CG ASN A 14 7.870 3.741 1.030 1.00 0.00 C ATOM 196 OD1 ASN A 14 8.030 2.895 0.154 1.00 0.00 O ATOM 197 ND2 ASN A 14 8.823 4.592 1.372 1.00 0.00 N ATOM 0 H ASN A 14 5.483 3.542 -0.468 1.00 0.00 H new ATOM 0 HA ASN A 14 4.721 4.924 1.905 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.778 4.139 2.825 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.107 2.849 1.848 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.728 4.559 0.903 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.653 5.281 2.105 1.00 0.00 H new ATOM 204 N VAL A 15 6.685 6.460 -0.204 1.00 0.00 N ATOM 205 CA VAL A 15 7.246 7.770 -0.526 1.00 0.00 C ATOM 206 C VAL A 15 6.156 8.846 -0.505 1.00 0.00 C ATOM 207 O VAL A 15 6.413 9.997 -0.156 1.00 0.00 O ATOM 208 CB VAL A 15 7.968 7.756 -1.898 1.00 0.00 C ATOM 209 CG1 VAL A 15 8.409 9.151 -2.315 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.175 6.830 -1.841 1.00 0.00 C ATOM 0 H VAL A 15 6.724 5.783 -0.966 1.00 0.00 H new ATOM 0 HA VAL A 15 7.986 8.009 0.238 1.00 0.00 H new ATOM 0 HB VAL A 15 7.260 7.391 -2.642 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.911 9.100 -3.281 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.537 9.800 -2.393 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.096 9.553 -1.570 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.676 6.826 -2.809 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.867 7.181 -1.075 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.847 5.819 -1.598 1.00 0.00 H new ATOM 220 N CYS A 16 4.926 8.461 -0.828 1.00 0.00 N ATOM 221 CA CYS A 16 3.817 9.398 -0.851 1.00 0.00 C ATOM 222 C CYS A 16 3.425 9.803 0.573 1.00 0.00 C ATOM 223 O CYS A 16 2.934 10.903 0.811 1.00 0.00 O ATOM 224 CB CYS A 16 2.638 8.758 -1.580 1.00 0.00 C ATOM 225 SG CYS A 16 1.150 9.797 -1.679 1.00 0.00 S ATOM 0 H CYS A 16 4.675 7.504 -1.077 1.00 0.00 H new ATOM 0 HA CYS A 16 4.116 10.303 -1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.951 8.499 -2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.381 7.826 -1.077 1.00 0.00 H new ATOM 230 N ARG A 17 3.689 8.916 1.518 1.00 0.00 N ATOM 231 CA ARG A 17 3.348 9.141 2.918 1.00 0.00 C ATOM 232 C ARG A 17 4.330 10.114 3.578 1.00 0.00 C ATOM 233 O ARG A 17 4.036 10.696 4.625 1.00 0.00 O ATOM 234 CB ARG A 17 3.343 7.797 3.661 1.00 0.00 C ATOM 235 CG ARG A 17 2.899 7.884 5.110 1.00 0.00 C ATOM 236 CD ARG A 17 1.503 8.468 5.224 1.00 0.00 C ATOM 237 NE ARG A 17 0.983 8.402 6.584 1.00 0.00 N ATOM 238 CZ ARG A 17 1.215 9.329 7.513 1.00 0.00 C ATOM 239 NH1 ARG A 17 2.010 10.358 7.251 1.00 0.00 N ATOM 240 NH2 ARG A 17 0.657 9.238 8.711 1.00 0.00 N ATOM 0 H ARG A 17 4.145 8.021 1.340 1.00 0.00 H new ATOM 0 HA ARG A 17 2.356 9.590 2.970 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.686 7.106 3.133 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.346 7.372 3.626 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.918 6.891 5.559 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.601 8.501 5.671 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.518 9.507 4.894 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.831 7.931 4.555 1.00 0.00 H new ATOM 0 HE ARG A 17 0.408 7.599 6.840 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.448 10.443 6.334 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.183 11.064 7.967 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.043 8.453 8.929 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.841 9.953 9.415 1.00 0.00 H new ATOM 254 N LEU A 18 5.482 10.299 2.948 1.00 0.00 N ATOM 255 CA LEU A 18 6.546 11.104 3.492 1.00 0.00 C ATOM 256 C LEU A 18 6.202 12.609 3.538 1.00 0.00 C ATOM 257 O LEU A 18 6.322 13.224 4.594 1.00 0.00 O ATOM 258 CB LEU A 18 7.797 10.846 2.662 1.00 0.00 C ATOM 259 CG LEU A 18 8.408 9.449 2.803 1.00 0.00 C ATOM 260 CD1 LEU A 18 9.626 9.318 1.906 1.00 0.00 C ATOM 261 CD2 LEU A 18 8.785 9.163 4.251 1.00 0.00 C ATOM 0 H LEU A 18 5.697 9.888 2.040 1.00 0.00 H new ATOM 0 HA LEU A 18 6.709 10.817 4.531 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.556 11.013 1.612 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.552 11.583 2.937 1.00 0.00 H new ATOM 0 HG LEU A 18 7.661 8.717 2.496 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.052 8.321 2.015 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.332 9.476 0.868 1.00 0.00 H new ATOM 0 HD13 LEU A 18 10.369 10.063 2.190 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.217 8.165 4.324 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.514 9.899 4.589 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.894 9.220 4.877 1.00 0.00 H new ATOM 273 N PRO A 19 5.762 13.228 2.414 1.00 0.00 N ATOM 274 CA PRO A 19 5.467 14.671 2.375 1.00 0.00 C ATOM 275 C PRO A 19 4.225 15.056 3.181 1.00 0.00 C ATOM 276 O PRO A 19 3.925 16.240 3.348 1.00 0.00 O ATOM 277 CB PRO A 19 5.243 14.952 0.887 1.00 0.00 C ATOM 278 CG PRO A 19 4.797 13.651 0.327 1.00 0.00 C ATOM 279 CD PRO A 19 5.542 12.602 1.097 1.00 0.00 C ATOM 0 HA PRO A 19 6.275 15.251 2.821 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.491 15.727 0.738 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.158 15.299 0.406 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.720 13.526 0.436 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.019 13.586 -0.738 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.964 11.682 1.182 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.484 12.344 0.614 1.00 0.00 H new ATOM 287 N GLY A 20 3.517 14.063 3.688 1.00 0.00 N ATOM 288 CA GLY A 20 2.330 14.338 4.464 1.00 0.00 C ATOM 289 C GLY A 20 1.061 13.919 3.757 1.00 0.00 C ATOM 290 O GLY A 20 -0.009 14.468 4.015 1.00 0.00 O ATOM 0 H GLY A 20 3.742 13.074 3.577 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.397 13.818 5.420 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.283 15.405 4.684 1.00 0.00 H new ATOM 294 N THR A 21 1.171 12.945 2.869 1.00 0.00 N ATOM 295 CA THR A 21 0.020 12.429 2.176 1.00 0.00 C ATOM 296 C THR A 21 -0.359 11.103 2.795 1.00 0.00 C ATOM 297 O THR A 21 0.488 10.228 2.964 1.00 0.00 O ATOM 298 CB THR A 21 0.303 12.199 0.688 1.00 0.00 C ATOM 299 OG1 THR A 21 1.323 13.104 0.238 1.00 0.00 O ATOM 300 CG2 THR A 21 -0.956 12.396 -0.143 1.00 0.00 C ATOM 0 H THR A 21 2.053 12.499 2.616 1.00 0.00 H new ATOM 0 HA THR A 21 -0.783 13.161 2.264 1.00 0.00 H new ATOM 0 HB THR A 21 0.644 11.171 0.562 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.500 12.950 -0.714 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.728 12.227 -1.195 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.720 11.689 0.181 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.324 13.413 -0.011 1.00 0.00 H new ATOM 308 N PRO A 22 -1.621 10.949 3.160 1.00 0.00 N ATOM 309 CA PRO A 22 -2.117 9.725 3.755 1.00 0.00 C ATOM 310 C PRO A 22 -1.889 8.548 2.830 1.00 0.00 C ATOM 311 O PRO A 22 -2.325 8.560 1.679 1.00 0.00 O ATOM 312 CB PRO A 22 -3.617 9.982 3.949 1.00 0.00 C ATOM 313 CG PRO A 22 -3.929 11.171 3.105 1.00 0.00 C ATOM 314 CD PRO A 22 -2.655 11.959 3.008 1.00 0.00 C ATOM 0 HA PRO A 22 -1.611 9.480 4.689 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.206 9.118 3.643 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.851 10.172 4.997 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.276 10.867 2.117 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.724 11.768 3.552 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.574 12.476 2.052 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.592 12.719 3.787 1.00 0.00 H new ATOM 322 N GLU A 23 -1.169 7.561 3.326 1.00 0.00 N ATOM 323 CA GLU A 23 -0.978 6.303 2.616 1.00 0.00 C ATOM 324 C GLU A 23 -2.326 5.749 2.168 1.00 0.00 C ATOM 325 O GLU A 23 -2.414 5.068 1.158 1.00 0.00 O ATOM 326 CB GLU A 23 -0.236 5.277 3.493 1.00 0.00 C ATOM 327 CG GLU A 23 -1.012 4.784 4.713 1.00 0.00 C ATOM 328 CD GLU A 23 -1.368 5.893 5.681 1.00 0.00 C ATOM 329 OE1 GLU A 23 -0.552 6.189 6.578 1.00 0.00 O ATOM 330 OE2 GLU A 23 -2.454 6.487 5.526 1.00 0.00 O ATOM 0 H GLU A 23 -0.699 7.604 4.230 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.363 6.494 1.737 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.025 4.417 2.876 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.699 5.722 3.832 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.927 4.294 4.380 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.419 4.032 5.234 1.00 0.00 H new ATOM 337 N ALA A 24 -3.372 6.063 2.924 1.00 0.00 N ATOM 338 CA ALA A 24 -4.730 5.714 2.539 1.00 0.00 C ATOM 339 C ALA A 24 -5.095 6.339 1.189 1.00 0.00 C ATOM 340 O ALA A 24 -5.621 5.658 0.304 1.00 0.00 O ATOM 341 CB ALA A 24 -5.714 6.146 3.616 1.00 0.00 C ATOM 0 H ALA A 24 -3.302 6.561 3.811 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.787 4.631 2.433 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.726 5.878 3.313 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.471 5.645 4.553 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.651 7.225 3.755 1.00 0.00 H new ATOM 347 N LEU A 25 -4.800 7.630 1.016 1.00 0.00 N ATOM 348 CA LEU A 25 -5.065 8.302 -0.248 1.00 0.00 C ATOM 349 C LEU A 25 -4.154 7.742 -1.338 1.00 0.00 C ATOM 350 O LEU A 25 -4.608 7.407 -2.434 1.00 0.00 O ATOM 351 CB LEU A 25 -4.839 9.811 -0.098 1.00 0.00 C ATOM 352 CG LEU A 25 -5.810 10.709 -0.870 1.00 0.00 C ATOM 353 CD1 LEU A 25 -5.515 12.171 -0.585 1.00 0.00 C ATOM 354 CD2 LEU A 25 -5.748 10.440 -2.365 1.00 0.00 C ATOM 0 H LEU A 25 -4.381 8.223 1.732 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.103 8.127 -0.531 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.901 10.065 0.960 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.824 10.042 -0.422 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.820 10.477 -0.531 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.213 12.798 -1.140 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.625 12.363 0.482 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.495 12.403 -0.892 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.450 11.095 -2.882 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.738 10.632 -2.728 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.012 9.400 -2.559 1.00 0.00 H new ATOM 366 N CYS A 26 -2.872 7.615 -1.020 1.00 0.00 N ATOM 367 CA CYS A 26 -1.884 7.134 -1.983 1.00 0.00 C ATOM 368 C CYS A 26 -2.200 5.699 -2.417 1.00 0.00 C ATOM 369 O CYS A 26 -2.023 5.351 -3.583 1.00 0.00 O ATOM 370 CB CYS A 26 -0.469 7.241 -1.389 1.00 0.00 C ATOM 371 SG CYS A 26 -0.178 8.812 -0.509 1.00 0.00 S ATOM 0 H CYS A 26 -2.489 7.838 -0.101 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.928 7.762 -2.873 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.307 6.411 -0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.263 7.139 -2.190 1.00 0.00 H new ATOM 376 N ALA A 27 -2.713 4.895 -1.483 1.00 0.00 N ATOM 377 CA ALA A 27 -3.102 3.505 -1.755 1.00 0.00 C ATOM 378 C ALA A 27 -4.137 3.431 -2.847 1.00 0.00 C ATOM 379 O ALA A 27 -4.086 2.578 -3.731 1.00 0.00 O ATOM 380 CB ALA A 27 -3.644 2.857 -0.492 1.00 0.00 C ATOM 0 H ALA A 27 -2.871 5.186 -0.518 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.214 2.968 -2.087 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.929 1.827 -0.705 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.876 2.868 0.281 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.516 3.411 -0.145 1.00 0.00 H new ATOM 386 N THR A 28 -5.048 4.362 -2.779 1.00 0.00 N ATOM 387 CA THR A 28 -6.159 4.441 -3.713 1.00 0.00 C ATOM 388 C THR A 28 -5.654 4.763 -5.122 1.00 0.00 C ATOM 389 O THR A 28 -6.312 4.473 -6.120 1.00 0.00 O ATOM 390 CB THR A 28 -7.174 5.508 -3.254 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.511 5.293 -1.873 1.00 0.00 O ATOM 392 CG2 THR A 28 -8.440 5.455 -4.095 1.00 0.00 C ATOM 0 H THR A 28 -5.049 5.097 -2.072 1.00 0.00 H new ATOM 0 HA THR A 28 -6.658 3.472 -3.736 1.00 0.00 H new ATOM 0 HB THR A 28 -6.716 6.489 -3.377 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.764 5.578 -1.306 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.138 6.218 -3.750 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.190 5.638 -5.140 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.900 4.472 -3.998 1.00 0.00 H new ATOM 400 N TYR A 29 -4.472 5.358 -5.188 1.00 0.00 N ATOM 401 CA TYR A 29 -3.831 5.658 -6.459 1.00 0.00 C ATOM 402 C TYR A 29 -3.023 4.463 -6.964 1.00 0.00 C ATOM 403 O TYR A 29 -3.121 4.089 -8.130 1.00 0.00 O ATOM 404 CB TYR A 29 -2.930 6.885 -6.307 1.00 0.00 C ATOM 405 CG TYR A 29 -2.152 7.230 -7.554 1.00 0.00 C ATOM 406 CD1 TYR A 29 -2.805 7.465 -8.752 1.00 0.00 C ATOM 407 CD2 TYR A 29 -0.768 7.342 -7.527 1.00 0.00 C ATOM 408 CE1 TYR A 29 -2.101 7.785 -9.897 1.00 0.00 C ATOM 409 CE2 TYR A 29 -0.055 7.662 -8.665 1.00 0.00 C ATOM 410 CZ TYR A 29 -0.727 7.891 -9.846 1.00 0.00 C ATOM 411 OH TYR A 29 -0.022 8.212 -10.982 1.00 0.00 O ATOM 0 H TYR A 29 -3.935 5.644 -4.370 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.606 5.871 -7.195 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.543 7.741 -6.024 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.230 6.711 -5.490 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.882 7.397 -8.792 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.240 7.176 -6.599 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.624 7.951 -10.827 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.022 7.732 -8.630 1.00 0.00 H new ATOM 0 HH TYR A 29 0.935 8.247 -10.774 1.00 0.00 H new ATOM 421 N THR A 30 -2.229 3.873 -6.083 1.00 0.00 N ATOM 422 CA THR A 30 -1.369 2.772 -6.440 1.00 0.00 C ATOM 423 C THR A 30 -2.136 1.489 -6.756 1.00 0.00 C ATOM 424 O THR A 30 -1.754 0.731 -7.648 1.00 0.00 O ATOM 425 CB THR A 30 -0.397 2.499 -5.294 1.00 0.00 C ATOM 426 OG1 THR A 30 -0.988 2.879 -4.047 1.00 0.00 O ATOM 427 CG2 THR A 30 0.917 3.229 -5.502 1.00 0.00 C ATOM 0 H THR A 30 -2.168 4.149 -5.103 1.00 0.00 H new ATOM 0 HA THR A 30 -0.839 3.064 -7.347 1.00 0.00 H new ATOM 0 HB THR A 30 -0.185 1.430 -5.275 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.358 2.699 -3.318 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.588 3.015 -4.670 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.375 2.895 -6.433 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.733 4.302 -5.553 1.00 0.00 H new ATOM 435 N GLY A 31 -3.213 1.244 -6.022 1.00 0.00 N ATOM 436 CA GLY A 31 -3.911 -0.019 -6.137 1.00 0.00 C ATOM 437 C GLY A 31 -3.601 -0.923 -4.963 1.00 0.00 C ATOM 438 O GLY A 31 -4.350 -1.853 -4.668 1.00 0.00 O ATOM 0 H GLY A 31 -3.615 1.897 -5.350 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -4.985 0.159 -6.189 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.625 -0.513 -7.066 1.00 0.00 H new ATOM 442 N CYS A 32 -2.469 -0.662 -4.313 1.00 0.00 N ATOM 443 CA CYS A 32 -2.124 -1.335 -3.072 1.00 0.00 C ATOM 444 C CYS A 32 -3.181 -1.027 -2.026 1.00 0.00 C ATOM 445 O CYS A 32 -3.356 0.121 -1.637 1.00 0.00 O ATOM 446 CB CYS A 32 -0.763 -0.861 -2.571 1.00 0.00 C ATOM 447 SG CYS A 32 0.458 -0.543 -3.890 1.00 0.00 S ATOM 0 H CYS A 32 -1.775 0.015 -4.630 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.078 -2.409 -3.252 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.901 0.052 -1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.358 -1.611 -1.891 1.00 0.00 H new ATOM 452 N ILE A 33 -3.885 -2.045 -1.578 1.00 0.00 N ATOM 453 CA ILE A 33 -5.032 -1.836 -0.707 1.00 0.00 C ATOM 454 C ILE A 33 -4.642 -1.881 0.766 1.00 0.00 C ATOM 455 O ILE A 33 -3.681 -2.557 1.148 1.00 0.00 O ATOM 456 CB ILE A 33 -6.139 -2.885 -0.962 1.00 0.00 C ATOM 457 CG1 ILE A 33 -5.604 -4.302 -0.720 1.00 0.00 C ATOM 458 CG2 ILE A 33 -6.687 -2.754 -2.377 1.00 0.00 C ATOM 459 CD1 ILE A 33 -6.646 -5.390 -0.879 1.00 0.00 C ATOM 0 H ILE A 33 -3.688 -3.021 -1.798 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.415 -0.843 -0.944 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.953 -2.701 -0.261 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.785 -4.493 -1.414 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -5.189 -4.355 0.286 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -7.465 -3.501 -2.537 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -7.107 -1.758 -2.514 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.882 -2.910 -3.095 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -6.189 -6.362 -0.692 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -7.455 -5.226 -0.167 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -7.045 -5.366 -1.893 1.00 0.00 H new ATOM 471 N ILE A 34 -5.381 -1.148 1.584 1.00 0.00 N ATOM 472 CA ILE A 34 -5.200 -1.186 3.026 1.00 0.00 C ATOM 473 C ILE A 34 -6.455 -1.732 3.683 1.00 0.00 C ATOM 474 O ILE A 34 -7.497 -1.077 3.718 1.00 0.00 O ATOM 475 CB ILE A 34 -4.866 0.204 3.606 1.00 0.00 C ATOM 476 CG1 ILE A 34 -3.616 0.764 2.926 1.00 0.00 C ATOM 477 CG2 ILE A 34 -4.661 0.119 5.114 1.00 0.00 C ATOM 478 CD1 ILE A 34 -3.276 2.182 3.342 1.00 0.00 C ATOM 0 H ILE A 34 -6.117 -0.515 1.270 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.354 -1.840 3.237 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.703 0.876 3.414 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.769 0.116 3.153 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.758 0.736 1.846 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.426 1.109 5.506 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.572 -0.251 5.585 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.838 -0.562 5.332 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.378 2.509 2.818 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.105 2.844 3.090 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.100 2.214 4.417 1.00 0.00 H new ATOM 490 N ILE A 35 -6.345 -2.946 4.174 1.00 0.00 N ATOM 491 CA ILE A 35 -7.468 -3.660 4.739 1.00 0.00 C ATOM 492 C ILE A 35 -7.252 -3.926 6.224 1.00 0.00 C ATOM 493 O ILE A 35 -6.117 -3.991 6.691 1.00 0.00 O ATOM 494 CB ILE A 35 -7.683 -4.995 4.004 1.00 0.00 C ATOM 495 CG1 ILE A 35 -6.358 -5.764 3.927 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.259 -4.750 2.613 1.00 0.00 C ATOM 497 CD1 ILE A 35 -6.465 -7.100 3.225 1.00 0.00 C ATOM 0 H ILE A 35 -5.469 -3.469 4.193 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.354 -3.037 4.618 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.401 -5.599 4.560 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.622 -5.150 3.408 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.983 -5.925 4.938 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.405 -5.704 2.106 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.216 -4.236 2.701 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.568 -4.135 2.036 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.488 -7.583 3.211 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.175 -7.734 3.756 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.809 -6.947 2.202 1.00 0.00 H new ATOM 509 N PRO A 36 -8.346 -4.048 6.983 1.00 0.00 N ATOM 510 CA PRO A 36 -8.295 -4.356 8.416 1.00 0.00 C ATOM 511 C PRO A 36 -7.601 -5.684 8.701 1.00 0.00 C ATOM 512 O PRO A 36 -6.537 -5.727 9.321 1.00 0.00 O ATOM 513 CB PRO A 36 -9.770 -4.433 8.831 1.00 0.00 C ATOM 514 CG PRO A 36 -10.524 -3.723 7.758 1.00 0.00 C ATOM 515 CD PRO A 36 -9.720 -3.875 6.499 1.00 0.00 C ATOM 0 HA PRO A 36 -7.724 -3.606 8.964 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.098 -5.468 8.922 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.930 -3.962 9.801 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.520 -4.150 7.636 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.657 -2.671 8.009 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.050 -4.734 5.914 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.811 -2.999 5.857 1.00 0.00 H new ATOM 523 N GLY A 37 -8.206 -6.764 8.235 1.00 0.00 N ATOM 524 CA GLY A 37 -7.652 -8.078 8.447 1.00 0.00 C ATOM 525 C GLY A 37 -7.161 -8.678 7.156 1.00 0.00 C ATOM 526 O GLY A 37 -6.616 -7.963 6.314 1.00 0.00 O ATOM 0 H GLY A 37 -9.080 -6.750 7.709 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.829 -8.018 9.159 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.408 -8.727 8.888 1.00 0.00 H new ATOM 530 N ALA A 38 -7.356 -9.983 7.009 1.00 0.00 N ATOM 531 CA ALA A 38 -6.986 -10.702 5.799 1.00 0.00 C ATOM 532 C ALA A 38 -5.489 -10.638 5.567 1.00 0.00 C ATOM 533 O ALA A 38 -4.995 -9.817 4.797 1.00 0.00 O ATOM 534 CB ALA A 38 -7.744 -10.175 4.591 1.00 0.00 C ATOM 0 H ALA A 38 -7.776 -10.572 7.728 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.264 -11.747 5.936 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -7.446 -10.732 3.703 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -8.815 -10.296 4.752 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.515 -9.119 4.450 1.00 0.00 H new ATOM 540 N THR A 39 -4.772 -11.493 6.277 1.00 0.00 N ATOM 541 CA THR A 39 -3.330 -11.581 6.138 1.00 0.00 C ATOM 542 C THR A 39 -2.949 -12.036 4.731 1.00 0.00 C ATOM 543 O THR A 39 -2.990 -13.225 4.411 1.00 0.00 O ATOM 544 CB THR A 39 -2.744 -12.566 7.155 1.00 0.00 C ATOM 545 OG1 THR A 39 -3.650 -12.718 8.258 1.00 0.00 O ATOM 546 CG2 THR A 39 -1.399 -12.085 7.671 1.00 0.00 C ATOM 0 H THR A 39 -5.169 -12.139 6.959 1.00 0.00 H new ATOM 0 HA THR A 39 -2.922 -10.587 6.321 1.00 0.00 H new ATOM 0 HB THR A 39 -2.600 -13.524 6.656 1.00 0.00 H new ATOM 0 HG1 THR A 39 -3.274 -13.350 8.906 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.007 -12.804 8.391 1.00 0.00 H new ATOM 0 HG22 THR A 39 -0.703 -11.990 6.838 1.00 0.00 H new ATOM 0 HG23 THR A 39 -1.520 -11.116 8.155 1.00 0.00 H new ATOM 554 N CYS A 40 -2.641 -11.070 3.891 1.00 0.00 N ATOM 555 CA CYS A 40 -2.208 -11.326 2.524 1.00 0.00 C ATOM 556 C CYS A 40 -0.939 -12.176 2.497 1.00 0.00 C ATOM 557 O CYS A 40 -0.069 -12.030 3.357 1.00 0.00 O ATOM 558 CB CYS A 40 -1.953 -10.004 1.808 1.00 0.00 C ATOM 559 SG CYS A 40 -3.385 -8.883 1.791 1.00 0.00 S ATOM 0 H CYS A 40 -2.683 -10.080 4.133 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.000 -11.875 2.014 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.115 -9.499 2.288 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.654 -10.211 0.780 1.00 0.00 H new ATOM 564 N PRO A 41 -0.823 -13.074 1.502 1.00 0.00 N ATOM 565 CA PRO A 41 0.336 -13.958 1.357 1.00 0.00 C ATOM 566 C PRO A 41 1.604 -13.224 0.918 1.00 0.00 C ATOM 567 O PRO A 41 1.616 -12.000 0.766 1.00 0.00 O ATOM 568 CB PRO A 41 -0.107 -14.956 0.288 1.00 0.00 C ATOM 569 CG PRO A 41 -1.122 -14.223 -0.512 1.00 0.00 C ATOM 570 CD PRO A 41 -1.827 -13.311 0.449 1.00 0.00 C ATOM 0 HA PRO A 41 0.606 -14.419 2.307 1.00 0.00 H new ATOM 0 HB2 PRO A 41 0.733 -15.272 -0.331 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -0.529 -15.855 0.736 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.651 -13.655 -1.314 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.823 -14.914 -0.980 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.132 -12.381 -0.031 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.729 -13.772 0.851 1.00 0.00 H new ATOM 578 N GLY A 42 2.657 -13.997 0.675 1.00 0.00 N ATOM 579 CA GLY A 42 3.975 -13.433 0.456 1.00 0.00 C ATOM 580 C GLY A 42 4.174 -12.817 -0.917 1.00 0.00 C ATOM 581 O GLY A 42 5.287 -12.420 -1.257 1.00 0.00 O ATOM 0 H GLY A 42 2.619 -15.015 0.626 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.161 -12.671 1.213 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.720 -14.215 0.601 1.00 0.00 H new ATOM 585 N ASP A 43 3.111 -12.723 -1.709 1.00 0.00 N ATOM 586 CA ASP A 43 3.199 -12.086 -3.014 1.00 0.00 C ATOM 587 C ASP A 43 2.475 -10.754 -2.967 1.00 0.00 C ATOM 588 O ASP A 43 2.684 -9.881 -3.808 1.00 0.00 O ATOM 589 CB ASP A 43 2.613 -12.987 -4.105 1.00 0.00 C ATOM 590 CG ASP A 43 1.122 -13.218 -3.951 1.00 0.00 C ATOM 591 OD1 ASP A 43 0.681 -13.508 -2.819 1.00 0.00 O ATOM 592 OD2 ASP A 43 0.398 -13.134 -4.964 1.00 0.00 O ATOM 0 H ASP A 43 2.185 -13.078 -1.470 1.00 0.00 H new ATOM 0 HA ASP A 43 4.248 -11.917 -3.260 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.806 -12.539 -5.080 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.127 -13.948 -4.088 1.00 0.00 H new ATOM 597 N TYR A 44 1.634 -10.596 -1.952 1.00 0.00 N ATOM 598 CA TYR A 44 0.931 -9.347 -1.733 1.00 0.00 C ATOM 599 C TYR A 44 1.596 -8.578 -0.598 1.00 0.00 C ATOM 600 O TYR A 44 1.165 -7.487 -0.218 1.00 0.00 O ATOM 601 CB TYR A 44 -0.542 -9.614 -1.417 1.00 0.00 C ATOM 602 CG TYR A 44 -1.286 -10.319 -2.531 1.00 0.00 C ATOM 603 CD1 TYR A 44 -0.977 -10.081 -3.866 1.00 0.00 C ATOM 604 CD2 TYR A 44 -2.298 -11.221 -2.249 1.00 0.00 C ATOM 605 CE1 TYR A 44 -1.662 -10.718 -4.883 1.00 0.00 C ATOM 606 CE2 TYR A 44 -2.988 -11.862 -3.257 1.00 0.00 C ATOM 607 CZ TYR A 44 -2.667 -11.608 -4.571 1.00 0.00 C ATOM 608 OH TYR A 44 -3.352 -12.253 -5.577 1.00 0.00 O ATOM 0 H TYR A 44 1.425 -11.323 -1.268 1.00 0.00 H new ATOM 0 HA TYR A 44 0.978 -8.745 -2.640 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.606 -10.217 -0.511 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.036 -8.666 -1.205 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.188 -9.386 -4.112 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.552 -11.427 -1.220 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.412 -10.520 -5.915 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.776 -12.560 -3.016 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.027 -12.846 -5.185 1.00 0.00 H new ATOM 618 N ALA A 45 2.657 -9.170 -0.062 1.00 0.00 N ATOM 619 CA ALA A 45 3.449 -8.552 0.993 1.00 0.00 C ATOM 620 C ALA A 45 4.711 -7.926 0.413 1.00 0.00 C ATOM 621 O ALA A 45 5.660 -7.640 1.139 1.00 0.00 O ATOM 622 CB ALA A 45 3.811 -9.580 2.057 1.00 0.00 C ATOM 0 H ALA A 45 2.992 -10.091 -0.346 1.00 0.00 H new ATOM 0 HA ALA A 45 2.853 -7.766 1.457 1.00 0.00 H new ATOM 0 HB1 ALA A 45 4.403 -9.102 2.838 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.899 -9.990 2.492 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.390 -10.384 1.604 1.00 0.00 H new ATOM 628 N ASN A 46 4.697 -7.704 -0.896 1.00 0.00 N ATOM 629 CA ASN A 46 5.841 -7.124 -1.601 1.00 0.00 C ATOM 630 C ASN A 46 5.818 -5.607 -1.482 1.00 0.00 C ATOM 631 O ASN A 46 5.004 -4.969 -2.189 1.00 0.00 O ATOM 632 CB ASN A 46 5.824 -7.530 -3.081 1.00 0.00 C ATOM 633 CG ASN A 46 7.159 -7.287 -3.763 1.00 0.00 C ATOM 634 OD1 ASN A 46 7.939 -6.425 -3.360 1.00 0.00 O ATOM 635 ND2 ASN A 46 7.435 -8.055 -4.805 1.00 0.00 N ATOM 636 OXT ASN A 46 6.579 -5.061 -0.662 1.00 0.00 O ATOM 0 H ASN A 46 3.901 -7.918 -1.497 1.00 0.00 H new ATOM 0 HA ASN A 46 6.755 -7.504 -1.144 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.564 -8.585 -3.163 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.047 -6.969 -3.600 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.319 -7.942 -5.302 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.764 -8.760 -5.111 1.00 0.00 H new