USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 385 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 Set 1.1: A 35 ASN : amide:sc= -2.78 K(o=-3.9,f=-7.7!) USER MOD Set 1.2: A 38 SER OG : rot -14:sc= -1.1 USER MOD Single : A 5 ASN : amide:sc= 0.141 K(o=0.14,f=-4.5!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -5.72! C(o=-5.7!,f=-13!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 99:sc= 1.08 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -6.331 6.489 7.224 1.00 0.00 N ATOM 2 CA PRO A 1 -6.912 6.088 5.955 1.00 0.00 C ATOM 3 C PRO A 1 -6.466 4.676 5.568 1.00 0.00 C ATOM 4 O PRO A 1 -7.119 3.695 5.925 1.00 0.00 O ATOM 5 CB PRO A 1 -6.458 7.146 4.962 1.00 0.00 C ATOM 6 CG PRO A 1 -5.267 7.837 5.605 1.00 0.00 C ATOM 7 CD PRO A 1 -5.240 7.448 7.075 1.00 0.00 C ATOM 0 H2 PRO A 1 -5.985 5.662 7.710 1.00 0.00 H new ATOM 0 H3 PRO A 1 -7.058 6.898 7.811 1.00 0.00 H new ATOM 0 HA PRO A 1 -8.000 6.034 5.990 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -6.180 6.694 4.010 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -7.258 7.857 4.756 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -4.341 7.538 5.114 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -5.350 8.919 5.498 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -4.283 7.005 7.350 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -5.386 8.317 7.717 1.00 0.00 H new ATOM 15 N ILE A 2 -5.357 4.617 4.846 1.00 0.00 N ATOM 16 CA ILE A 2 -4.817 3.341 4.409 1.00 0.00 C ATOM 17 C ILE A 2 -4.863 2.347 5.571 1.00 0.00 C ATOM 18 O ILE A 2 -5.062 2.738 6.719 1.00 0.00 O ATOM 19 CB ILE A 2 -3.418 3.527 3.814 1.00 0.00 C ATOM 20 CG1 ILE A 2 -2.390 3.810 4.912 1.00 0.00 C ATOM 21 CG2 ILE A 2 -3.421 4.614 2.737 1.00 0.00 C ATOM 22 CD1 ILE A 2 -2.656 5.161 5.577 1.00 0.00 C ATOM 0 H ILE A 2 -4.818 5.432 4.553 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.427 2.924 3.608 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.125 2.595 3.330 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.425 3.019 5.661 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.387 3.801 4.487 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.416 4.726 2.331 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.106 4.332 1.938 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.743 5.559 3.175 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.911 5.337 6.353 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.596 5.952 4.830 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.651 5.158 6.023 1.00 0.00 H new ATOM 34 N GLU A 3 -4.677 1.079 5.231 1.00 0.00 N ATOM 35 CA GLU A 3 -4.697 0.026 6.231 1.00 0.00 C ATOM 36 C GLU A 3 -4.087 -1.257 5.662 1.00 0.00 C ATOM 37 O GLU A 3 -4.269 -1.566 4.486 1.00 0.00 O ATOM 38 CB GLU A 3 -6.118 -0.221 6.740 1.00 0.00 C ATOM 39 CG GLU A 3 -6.101 -0.748 8.177 1.00 0.00 C ATOM 40 CD GLU A 3 -6.177 0.402 9.183 1.00 0.00 C ATOM 41 OE1 GLU A 3 -7.214 1.101 9.169 1.00 0.00 O ATOM 42 OE2 GLU A 3 -5.198 0.557 9.945 1.00 0.00 O ATOM 0 H GLU A 3 -4.512 0.758 4.277 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.094 0.347 7.080 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.691 0.705 6.695 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.621 -0.938 6.092 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.941 -1.426 8.330 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.192 -1.324 8.346 1.00 0.00 H new ATOM 49 N VAL A 4 -3.377 -1.970 6.523 1.00 0.00 N ATOM 50 CA VAL A 4 -2.740 -3.213 6.122 1.00 0.00 C ATOM 51 C VAL A 4 -3.375 -4.376 6.886 1.00 0.00 C ATOM 52 O VAL A 4 -3.919 -4.187 7.973 1.00 0.00 O ATOM 53 CB VAL A 4 -1.227 -3.116 6.329 1.00 0.00 C ATOM 54 CG1 VAL A 4 -0.683 -4.380 6.998 1.00 0.00 C ATOM 55 CG2 VAL A 4 -0.509 -2.845 5.005 1.00 0.00 C ATOM 0 H VAL A 4 -3.228 -1.710 7.498 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.898 -3.398 5.059 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.033 -2.275 6.994 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.394 -4.285 7.134 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.161 -4.512 7.969 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.895 -5.245 6.369 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.565 -2.781 5.180 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.715 -3.656 4.307 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.865 -1.905 4.584 1.00 0.00 H new ATOM 65 N ASN A 5 -3.284 -5.555 6.288 1.00 0.00 N ATOM 66 CA ASN A 5 -3.842 -6.749 6.899 1.00 0.00 C ATOM 67 C ASN A 5 -2.767 -7.435 7.744 1.00 0.00 C ATOM 68 O ASN A 5 -1.897 -6.772 8.306 1.00 0.00 O ATOM 69 CB ASN A 5 -4.312 -7.743 5.835 1.00 0.00 C ATOM 70 CG ASN A 5 -5.582 -8.468 6.285 1.00 0.00 C ATOM 71 OD1 ASN A 5 -5.583 -9.253 7.218 1.00 0.00 O ATOM 72 ND2 ASN A 5 -6.661 -8.161 5.569 1.00 0.00 N ATOM 0 H ASN A 5 -2.832 -5.709 5.387 1.00 0.00 H new ATOM 0 HA ASN A 5 -4.691 -6.448 7.513 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.501 -7.217 4.899 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.524 -8.470 5.638 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -7.559 -8.592 5.789 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -6.590 -7.495 4.800 1.00 0.00 H new ATOM 79 N ASP A 6 -2.862 -8.755 7.807 1.00 0.00 N ATOM 80 CA ASP A 6 -1.908 -9.538 8.575 1.00 0.00 C ATOM 81 C ASP A 6 -1.283 -10.603 7.670 1.00 0.00 C ATOM 82 O ASP A 6 -0.079 -10.839 7.724 1.00 0.00 O ATOM 83 CB ASP A 6 -2.594 -10.252 9.741 1.00 0.00 C ATOM 84 CG ASP A 6 -1.658 -11.049 10.652 1.00 0.00 C ATOM 85 OD1 ASP A 6 -0.450 -10.727 10.645 1.00 0.00 O ATOM 86 OD2 ASP A 6 -2.172 -11.961 11.334 1.00 0.00 O ATOM 0 H ASP A 6 -3.585 -9.302 7.339 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.149 -8.859 8.964 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.118 -9.510 10.344 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.349 -10.928 9.340 1.00 0.00 H new ATOM 91 N ASP A 7 -2.133 -11.216 6.859 1.00 0.00 N ATOM 92 CA ASP A 7 -1.680 -12.250 5.944 1.00 0.00 C ATOM 93 C ASP A 7 -0.707 -11.639 4.934 1.00 0.00 C ATOM 94 O ASP A 7 0.225 -12.305 4.483 1.00 0.00 O ATOM 95 CB ASP A 7 -2.852 -12.852 5.168 1.00 0.00 C ATOM 96 CG ASP A 7 -3.729 -13.818 5.966 1.00 0.00 C ATOM 97 OD1 ASP A 7 -3.324 -14.145 7.102 1.00 0.00 O ATOM 98 OD2 ASP A 7 -4.785 -14.208 5.423 1.00 0.00 O ATOM 0 H ASP A 7 -3.132 -11.017 6.817 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.198 -13.032 6.531 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.477 -12.040 4.797 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.460 -13.377 4.297 1.00 0.00 H new ATOM 103 N CYS A 8 -0.957 -10.381 4.606 1.00 0.00 N ATOM 104 CA CYS A 8 -0.115 -9.673 3.656 1.00 0.00 C ATOM 105 C CYS A 8 1.347 -9.949 4.012 1.00 0.00 C ATOM 106 O CYS A 8 1.704 -10.004 5.188 1.00 0.00 O ATOM 107 CB CYS A 8 -0.424 -8.175 3.633 1.00 0.00 C ATOM 108 SG CYS A 8 0.995 -7.105 3.187 1.00 0.00 S ATOM 0 H CYS A 8 -1.731 -9.833 4.981 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.317 -10.034 2.647 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.233 -7.996 2.925 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.790 -7.879 4.616 1.00 0.00 H new ATOM 113 N MET A 9 2.154 -10.113 2.975 1.00 0.00 N ATOM 114 CA MET A 9 3.570 -10.381 3.164 1.00 0.00 C ATOM 115 C MET A 9 4.414 -9.156 2.802 1.00 0.00 C ATOM 116 O MET A 9 4.986 -8.511 3.680 1.00 0.00 O ATOM 117 CB MET A 9 3.988 -11.565 2.289 1.00 0.00 C ATOM 118 CG MET A 9 3.386 -12.871 2.811 1.00 0.00 C ATOM 119 SD MET A 9 3.343 -14.087 1.505 1.00 0.00 S ATOM 120 CE MET A 9 2.778 -15.510 2.426 1.00 0.00 C ATOM 0 H MET A 9 1.855 -10.066 2.001 1.00 0.00 H new ATOM 0 HA MET A 9 3.738 -10.617 4.215 1.00 0.00 H new ATOM 0 HB2 MET A 9 3.664 -11.396 1.262 1.00 0.00 H new ATOM 0 HB3 MET A 9 5.075 -11.643 2.271 1.00 0.00 H new ATOM 0 HG2 MET A 9 3.976 -13.244 3.648 1.00 0.00 H new ATOM 0 HG3 MET A 9 2.378 -12.692 3.186 1.00 0.00 H new ATOM 0 HE1 MET A 9 2.695 -16.367 1.757 1.00 0.00 H new ATOM 0 HE2 MET A 9 3.491 -15.737 3.219 1.00 0.00 H new ATOM 0 HE3 MET A 9 1.803 -15.296 2.864 1.00 0.00 H new ATOM 130 N ALA A 10 4.464 -8.874 1.509 1.00 0.00 N ATOM 131 CA ALA A 10 5.229 -7.738 1.020 1.00 0.00 C ATOM 132 C ALA A 10 5.426 -7.875 -0.491 1.00 0.00 C ATOM 133 O ALA A 10 6.546 -8.074 -0.958 1.00 0.00 O ATOM 134 CB ALA A 10 6.555 -7.652 1.777 1.00 0.00 C ATOM 0 H ALA A 10 3.988 -9.412 0.785 1.00 0.00 H new ATOM 0 HA ALA A 10 4.692 -6.807 1.199 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.129 -6.801 1.411 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.359 -7.526 2.842 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.124 -8.568 1.619 1.00 0.00 H new ATOM 140 N CYS A 11 4.321 -7.762 -1.213 1.00 0.00 N ATOM 141 CA CYS A 11 4.360 -7.871 -2.662 1.00 0.00 C ATOM 142 C CYS A 11 5.020 -6.609 -3.220 1.00 0.00 C ATOM 143 O CYS A 11 5.716 -6.665 -4.233 1.00 0.00 O ATOM 144 CB CYS A 11 2.964 -8.093 -3.249 1.00 0.00 C ATOM 145 SG CYS A 11 2.667 -9.775 -3.905 1.00 0.00 S ATOM 0 H CYS A 11 3.394 -7.596 -0.822 1.00 0.00 H new ATOM 0 HA CYS A 11 4.947 -8.744 -2.949 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.223 -7.883 -2.478 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.803 -7.372 -4.050 1.00 0.00 H new ATOM 0 HG CYS A 11 1.457 -9.851 -4.373 1.00 0.00 H new ATOM 150 N GLU A 12 4.779 -5.500 -2.536 1.00 0.00 N ATOM 151 CA GLU A 12 5.341 -4.227 -2.951 1.00 0.00 C ATOM 152 C GLU A 12 4.707 -3.770 -4.267 1.00 0.00 C ATOM 153 O GLU A 12 5.159 -2.801 -4.874 1.00 0.00 O ATOM 154 CB GLU A 12 6.863 -4.315 -3.077 1.00 0.00 C ATOM 155 CG GLU A 12 7.494 -4.813 -1.775 1.00 0.00 C ATOM 156 CD GLU A 12 8.411 -6.011 -2.033 1.00 0.00 C ATOM 157 OE1 GLU A 12 8.885 -6.125 -3.184 1.00 0.00 O ATOM 158 OE2 GLU A 12 8.617 -6.785 -1.073 1.00 0.00 O ATOM 0 H GLU A 12 4.201 -5.457 -1.696 1.00 0.00 H new ATOM 0 HA GLU A 12 5.115 -3.485 -2.185 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.125 -4.988 -3.893 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.268 -3.335 -3.330 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.064 -4.008 -1.312 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.711 -5.095 -1.072 1.00 0.00 H new ATOM 165 N ALA A 13 3.670 -4.490 -4.668 1.00 0.00 N ATOM 166 CA ALA A 13 2.970 -4.172 -5.900 1.00 0.00 C ATOM 167 C ALA A 13 2.185 -2.871 -5.714 1.00 0.00 C ATOM 168 O ALA A 13 2.115 -2.049 -6.626 1.00 0.00 O ATOM 169 CB ALA A 13 2.071 -5.344 -6.296 1.00 0.00 C ATOM 0 H ALA A 13 3.298 -5.293 -4.161 1.00 0.00 H new ATOM 0 HA ALA A 13 3.678 -4.017 -6.714 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.546 -5.104 -7.221 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.680 -6.235 -6.445 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.345 -5.529 -5.504 1.00 0.00 H new ATOM 175 N CYS A 14 1.613 -2.727 -4.527 1.00 0.00 N ATOM 176 CA CYS A 14 0.836 -1.542 -4.210 1.00 0.00 C ATOM 177 C CYS A 14 1.765 -0.327 -4.275 1.00 0.00 C ATOM 178 O CYS A 14 1.387 0.719 -4.800 1.00 0.00 O ATOM 179 CB CYS A 14 0.150 -1.664 -2.848 1.00 0.00 C ATOM 180 SG CYS A 14 1.272 -2.058 -1.455 1.00 0.00 S ATOM 0 H CYS A 14 1.673 -3.412 -3.774 1.00 0.00 H new ATOM 0 HA CYS A 14 0.034 -1.424 -4.938 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.362 -0.727 -2.630 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.615 -2.438 -2.910 1.00 0.00 H new ATOM 185 N VAL A 15 2.960 -0.507 -3.735 1.00 0.00 N ATOM 186 CA VAL A 15 3.945 0.562 -3.726 1.00 0.00 C ATOM 187 C VAL A 15 4.495 0.755 -5.140 1.00 0.00 C ATOM 188 O VAL A 15 4.857 1.866 -5.522 1.00 0.00 O ATOM 189 CB VAL A 15 5.036 0.258 -2.696 1.00 0.00 C ATOM 190 CG1 VAL A 15 4.426 -0.136 -1.350 1.00 0.00 C ATOM 191 CG2 VAL A 15 5.985 -0.828 -3.206 1.00 0.00 C ATOM 0 H VAL A 15 3.269 -1.376 -3.300 1.00 0.00 H new ATOM 0 HA VAL A 15 3.485 1.503 -3.425 1.00 0.00 H new ATOM 0 HB VAL A 15 5.617 1.168 -2.547 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.223 -0.347 -0.637 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.811 0.682 -0.976 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.808 -1.025 -1.477 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.750 -1.024 -2.455 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.423 -1.742 -3.399 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.459 -0.493 -4.128 1.00 0.00 H new ATOM 201 N GLU A 16 4.540 -0.344 -5.878 1.00 0.00 N ATOM 202 CA GLU A 16 5.040 -0.309 -7.242 1.00 0.00 C ATOM 203 C GLU A 16 4.134 0.559 -8.118 1.00 0.00 C ATOM 204 O GLU A 16 4.604 1.217 -9.043 1.00 0.00 O ATOM 205 CB GLU A 16 5.167 -1.722 -7.816 1.00 0.00 C ATOM 206 CG GLU A 16 6.625 -2.051 -8.144 1.00 0.00 C ATOM 207 CD GLU A 16 6.719 -2.947 -9.380 1.00 0.00 C ATOM 208 OE1 GLU A 16 5.653 -3.442 -9.806 1.00 0.00 O ATOM 209 OE2 GLU A 16 7.856 -3.119 -9.871 1.00 0.00 O ATOM 0 H GLU A 16 4.239 -1.264 -5.558 1.00 0.00 H new ATOM 0 HA GLU A 16 6.036 0.135 -7.232 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.779 -2.446 -7.099 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.559 -1.809 -8.717 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.180 -1.129 -8.316 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.090 -2.549 -7.293 1.00 0.00 H new ATOM 216 N ILE A 17 2.849 0.531 -7.794 1.00 0.00 N ATOM 217 CA ILE A 17 1.872 1.308 -8.539 1.00 0.00 C ATOM 218 C ILE A 17 1.768 2.707 -7.930 1.00 0.00 C ATOM 219 O ILE A 17 1.714 3.700 -8.654 1.00 0.00 O ATOM 220 CB ILE A 17 0.536 0.565 -8.606 1.00 0.00 C ATOM 221 CG1 ILE A 17 -0.008 0.544 -10.035 1.00 0.00 C ATOM 222 CG2 ILE A 17 -0.470 1.157 -7.616 1.00 0.00 C ATOM 223 CD1 ILE A 17 -0.157 1.964 -10.586 1.00 0.00 C ATOM 0 H ILE A 17 2.462 -0.017 -7.026 1.00 0.00 H new ATOM 0 HA ILE A 17 2.193 1.434 -9.573 1.00 0.00 H new ATOM 0 HB ILE A 17 0.705 -0.471 -8.312 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.663 -0.030 -10.675 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.974 0.040 -10.053 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.411 0.611 -7.683 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.075 1.075 -6.603 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.641 2.207 -7.855 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.546 1.921 -11.603 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.847 2.527 -9.958 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.815 2.457 -10.590 1.00 0.00 H new ATOM 235 N CYS A 18 1.743 2.742 -6.605 1.00 0.00 N ATOM 236 CA CYS A 18 1.646 4.004 -5.891 1.00 0.00 C ATOM 237 C CYS A 18 2.800 4.079 -4.891 1.00 0.00 C ATOM 238 O CYS A 18 2.595 3.923 -3.687 1.00 0.00 O ATOM 239 CB CYS A 18 0.287 4.164 -5.208 1.00 0.00 C ATOM 240 SG CYS A 18 -0.256 5.896 -4.974 1.00 0.00 S ATOM 0 H CYS A 18 1.788 1.916 -6.008 1.00 0.00 H new ATOM 0 HA CYS A 18 1.724 4.831 -6.596 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.464 3.639 -5.798 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.326 3.676 -4.234 1.00 0.00 H new ATOM 245 N PRO A 19 4.021 4.325 -5.438 1.00 0.00 N ATOM 246 CA PRO A 19 5.208 4.423 -4.607 1.00 0.00 C ATOM 247 C PRO A 19 5.241 5.753 -3.852 1.00 0.00 C ATOM 248 O PRO A 19 6.190 6.035 -3.122 1.00 0.00 O ATOM 249 CB PRO A 19 6.375 4.257 -5.566 1.00 0.00 C ATOM 250 CG PRO A 19 5.818 4.536 -6.953 1.00 0.00 C ATOM 251 CD PRO A 19 4.301 4.516 -6.858 1.00 0.00 C ATOM 0 HA PRO A 19 5.239 3.662 -3.827 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.182 4.948 -5.323 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.789 3.250 -5.507 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.165 5.503 -7.316 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.166 3.785 -7.662 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.869 5.447 -7.225 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.877 3.710 -7.457 1.00 0.00 H new ATOM 259 N ASP A 20 4.191 6.537 -4.052 1.00 0.00 N ATOM 260 CA ASP A 20 4.087 7.831 -3.400 1.00 0.00 C ATOM 261 C ASP A 20 3.121 7.725 -2.218 1.00 0.00 C ATOM 262 O ASP A 20 3.043 8.633 -1.392 1.00 0.00 O ATOM 263 CB ASP A 20 3.546 8.890 -4.361 1.00 0.00 C ATOM 264 CG ASP A 20 4.401 10.152 -4.481 1.00 0.00 C ATOM 265 OD1 ASP A 20 5.629 9.991 -4.655 1.00 0.00 O ATOM 266 OD2 ASP A 20 3.809 11.250 -4.397 1.00 0.00 O ATOM 0 H ASP A 20 3.405 6.300 -4.657 1.00 0.00 H new ATOM 0 HA ASP A 20 5.083 8.123 -3.067 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.444 8.443 -5.350 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.546 9.177 -4.036 1.00 0.00 H new ATOM 271 N VAL A 21 2.409 6.608 -2.175 1.00 0.00 N ATOM 272 CA VAL A 21 1.451 6.372 -1.108 1.00 0.00 C ATOM 273 C VAL A 21 1.936 5.208 -0.241 1.00 0.00 C ATOM 274 O VAL A 21 1.554 5.095 0.923 1.00 0.00 O ATOM 275 CB VAL A 21 0.059 6.139 -1.698 1.00 0.00 C ATOM 276 CG1 VAL A 21 -0.919 5.663 -0.621 1.00 0.00 C ATOM 277 CG2 VAL A 21 -0.460 7.399 -2.392 1.00 0.00 C ATOM 0 H VAL A 21 2.476 5.857 -2.862 1.00 0.00 H new ATOM 0 HA VAL A 21 1.374 7.247 -0.463 1.00 0.00 H new ATOM 0 HB VAL A 21 0.140 5.353 -2.449 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.901 5.505 -1.066 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.560 4.728 -0.191 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.993 6.417 0.162 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.451 7.206 -2.803 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.518 8.214 -1.670 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.219 7.676 -3.198 1.00 0.00 H new ATOM 287 N PHE A 22 2.771 4.372 -0.842 1.00 0.00 N ATOM 288 CA PHE A 22 3.311 3.221 -0.140 1.00 0.00 C ATOM 289 C PHE A 22 4.770 2.973 -0.534 1.00 0.00 C ATOM 290 O PHE A 22 5.136 3.129 -1.697 1.00 0.00 O ATOM 291 CB PHE A 22 2.471 2.011 -0.552 1.00 0.00 C ATOM 292 CG PHE A 22 0.962 2.232 -0.435 1.00 0.00 C ATOM 293 CD1 PHE A 22 0.390 2.385 0.790 1.00 0.00 C ATOM 294 CD2 PHE A 22 0.192 2.276 -1.555 1.00 0.00 C ATOM 295 CE1 PHE A 22 -1.011 2.591 0.899 1.00 0.00 C ATOM 296 CE2 PHE A 22 -1.208 2.481 -1.446 1.00 0.00 C ATOM 297 CZ PHE A 22 -1.781 2.635 -0.222 1.00 0.00 C ATOM 0 H PHE A 22 3.086 4.470 -1.807 1.00 0.00 H new ATOM 0 HA PHE A 22 3.277 3.392 0.936 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.711 1.749 -1.583 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.752 1.159 0.067 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.001 2.350 1.680 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.646 2.155 -2.527 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.465 2.713 1.871 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.819 2.515 -2.336 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.846 2.792 -0.140 1.00 0.00 H new ATOM 307 N GLU A 23 5.560 2.591 0.458 1.00 0.00 N ATOM 308 CA GLU A 23 6.969 2.320 0.228 1.00 0.00 C ATOM 309 C GLU A 23 7.450 1.196 1.148 1.00 0.00 C ATOM 310 O GLU A 23 7.213 1.233 2.355 1.00 0.00 O ATOM 311 CB GLU A 23 7.810 3.584 0.423 1.00 0.00 C ATOM 312 CG GLU A 23 9.289 3.237 0.602 1.00 0.00 C ATOM 313 CD GLU A 23 9.742 3.494 2.041 1.00 0.00 C ATOM 314 OE1 GLU A 23 9.135 4.382 2.677 1.00 0.00 O ATOM 315 OE2 GLU A 23 10.685 2.797 2.472 1.00 0.00 O ATOM 0 H GLU A 23 5.252 2.463 1.422 1.00 0.00 H new ATOM 0 HA GLU A 23 7.092 1.996 -0.806 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.689 4.242 -0.438 1.00 0.00 H new ATOM 0 HB3 GLU A 23 7.453 4.131 1.295 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.454 2.190 0.346 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.892 3.832 -0.085 1.00 0.00 H new ATOM 322 N MET A 24 8.116 0.224 0.543 1.00 0.00 N ATOM 323 CA MET A 24 8.632 -0.909 1.293 1.00 0.00 C ATOM 324 C MET A 24 9.188 -0.464 2.647 1.00 0.00 C ATOM 325 O MET A 24 9.640 0.672 2.793 1.00 0.00 O ATOM 326 CB MET A 24 9.737 -1.595 0.487 1.00 0.00 C ATOM 327 CG MET A 24 9.350 -1.708 -0.989 1.00 0.00 C ATOM 328 SD MET A 24 10.208 -0.469 -1.944 1.00 0.00 S ATOM 329 CE MET A 24 10.039 -1.164 -3.579 1.00 0.00 C ATOM 0 H MET A 24 8.310 0.197 -0.458 1.00 0.00 H new ATOM 0 HA MET A 24 7.813 -1.606 1.470 1.00 0.00 H new ATOM 0 HB2 MET A 24 10.665 -1.030 0.581 1.00 0.00 H new ATOM 0 HB3 MET A 24 9.926 -2.588 0.894 1.00 0.00 H new ATOM 0 HG2 MET A 24 9.597 -2.702 -1.363 1.00 0.00 H new ATOM 0 HG3 MET A 24 8.273 -1.584 -1.101 1.00 0.00 H new ATOM 0 HE1 MET A 24 10.524 -0.510 -4.304 1.00 0.00 H new ATOM 0 HE2 MET A 24 10.508 -2.147 -3.607 1.00 0.00 H new ATOM 0 HE3 MET A 24 8.982 -1.259 -3.826 1.00 0.00 H new ATOM 339 N ASN A 25 9.136 -1.380 3.603 1.00 0.00 N ATOM 340 CA ASN A 25 9.629 -1.095 4.939 1.00 0.00 C ATOM 341 C ASN A 25 11.146 -0.901 4.889 1.00 0.00 C ATOM 342 O ASN A 25 11.678 -0.404 3.897 1.00 0.00 O ATOM 343 CB ASN A 25 9.332 -2.254 5.894 1.00 0.00 C ATOM 344 CG ASN A 25 9.278 -1.769 7.344 1.00 0.00 C ATOM 345 OD1 ASN A 25 8.528 -0.874 7.699 1.00 0.00 O ATOM 346 ND2 ASN A 25 10.112 -2.407 8.160 1.00 0.00 N ATOM 0 H ASN A 25 8.760 -2.320 3.478 1.00 0.00 H new ATOM 0 HA ASN A 25 9.130 -0.194 5.297 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.382 -2.717 5.626 1.00 0.00 H new ATOM 0 HB3 ASN A 25 10.100 -3.021 5.791 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.151 -2.156 9.148 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.713 -3.147 7.798 1.00 0.00 H new ATOM 353 N GLU A 26 11.798 -1.303 5.969 1.00 0.00 N ATOM 354 CA GLU A 26 13.244 -1.180 6.060 1.00 0.00 C ATOM 355 C GLU A 26 13.922 -2.241 5.192 1.00 0.00 C ATOM 356 O GLU A 26 15.058 -2.058 4.757 1.00 0.00 O ATOM 357 CB GLU A 26 13.712 -1.279 7.514 1.00 0.00 C ATOM 358 CG GLU A 26 14.844 -0.288 7.793 1.00 0.00 C ATOM 359 CD GLU A 26 15.724 -0.773 8.947 1.00 0.00 C ATOM 360 OE1 GLU A 26 15.156 -1.394 9.871 1.00 0.00 O ATOM 361 OE2 GLU A 26 16.945 -0.513 8.878 1.00 0.00 O ATOM 0 H GLU A 26 11.352 -1.714 6.789 1.00 0.00 H new ATOM 0 HA GLU A 26 13.530 -0.197 5.687 1.00 0.00 H new ATOM 0 HB2 GLU A 26 12.875 -1.079 8.184 1.00 0.00 H new ATOM 0 HB3 GLU A 26 14.052 -2.293 7.722 1.00 0.00 H new ATOM 0 HG2 GLU A 26 15.451 -0.161 6.896 1.00 0.00 H new ATOM 0 HG3 GLU A 26 14.426 0.689 8.035 1.00 0.00 H new ATOM 368 N GLU A 27 13.197 -3.326 4.965 1.00 0.00 N ATOM 369 CA GLU A 27 13.716 -4.417 4.157 1.00 0.00 C ATOM 370 C GLU A 27 12.604 -5.010 3.290 1.00 0.00 C ATOM 371 O GLU A 27 12.777 -6.069 2.690 1.00 0.00 O ATOM 372 CB GLU A 27 14.360 -5.492 5.035 1.00 0.00 C ATOM 373 CG GLU A 27 14.912 -4.887 6.327 1.00 0.00 C ATOM 374 CD GLU A 27 15.677 -5.934 7.139 1.00 0.00 C ATOM 375 OE1 GLU A 27 16.505 -6.638 6.522 1.00 0.00 O ATOM 376 OE2 GLU A 27 15.415 -6.007 8.360 1.00 0.00 O ATOM 0 H GLU A 27 12.255 -3.473 5.326 1.00 0.00 H new ATOM 0 HA GLU A 27 14.490 -4.021 3.500 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.624 -6.260 5.274 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.164 -5.981 4.486 1.00 0.00 H new ATOM 0 HG2 GLU A 27 15.572 -4.053 6.089 1.00 0.00 H new ATOM 0 HG3 GLU A 27 14.093 -4.486 6.924 1.00 0.00 H new ATOM 383 N GLY A 28 11.485 -4.301 3.252 1.00 0.00 N ATOM 384 CA GLY A 28 10.344 -4.744 2.469 1.00 0.00 C ATOM 385 C GLY A 28 9.628 -5.909 3.154 1.00 0.00 C ATOM 386 O GLY A 28 8.973 -6.716 2.494 1.00 0.00 O ATOM 0 H GLY A 28 11.344 -3.423 3.751 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.649 -3.916 2.332 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.676 -5.049 1.477 1.00 0.00 H new ATOM 390 N ASP A 29 9.774 -5.961 4.470 1.00 0.00 N ATOM 391 CA ASP A 29 9.150 -7.014 5.252 1.00 0.00 C ATOM 392 C ASP A 29 7.671 -6.680 5.460 1.00 0.00 C ATOM 393 O ASP A 29 6.893 -7.530 5.889 1.00 0.00 O ATOM 394 CB ASP A 29 9.804 -7.140 6.629 1.00 0.00 C ATOM 395 CG ASP A 29 10.013 -8.575 7.117 1.00 0.00 C ATOM 396 OD1 ASP A 29 10.699 -9.327 6.391 1.00 0.00 O ATOM 397 OD2 ASP A 29 9.482 -8.888 8.204 1.00 0.00 O ATOM 0 H ASP A 29 10.316 -5.290 5.014 1.00 0.00 H new ATOM 0 HA ASP A 29 9.269 -7.952 4.710 1.00 0.00 H new ATOM 0 HB2 ASP A 29 10.771 -6.637 6.603 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.189 -6.611 7.357 1.00 0.00 H new ATOM 402 N LYS A 30 7.328 -5.439 5.146 1.00 0.00 N ATOM 403 CA LYS A 30 5.956 -4.982 5.293 1.00 0.00 C ATOM 404 C LYS A 30 5.803 -3.617 4.619 1.00 0.00 C ATOM 405 O LYS A 30 6.250 -2.604 5.151 1.00 0.00 O ATOM 406 CB LYS A 30 5.545 -4.989 6.766 1.00 0.00 C ATOM 407 CG LYS A 30 6.499 -4.138 7.607 1.00 0.00 C ATOM 408 CD LYS A 30 7.210 -4.989 8.660 1.00 0.00 C ATOM 409 CE LYS A 30 7.185 -4.303 10.028 1.00 0.00 C ATOM 410 NZ LYS A 30 6.040 -4.787 10.831 1.00 0.00 N ATOM 0 H LYS A 30 7.976 -4.736 4.791 1.00 0.00 H new ATOM 0 HA LYS A 30 5.271 -5.665 4.791 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.529 -4.608 6.865 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.539 -6.013 7.141 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.236 -3.664 6.959 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.943 -3.338 8.096 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.729 -5.965 8.730 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.242 -5.163 8.355 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.117 -4.501 10.557 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.115 -3.223 9.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.039 -4.311 11.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.152 -4.576 10.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.123 -5.814 10.970 1.00 0.00 H new ATOM 423 N ALA A 31 5.169 -3.636 3.455 1.00 0.00 N ATOM 424 CA ALA A 31 4.952 -2.414 2.702 1.00 0.00 C ATOM 425 C ALA A 31 4.421 -1.328 3.641 1.00 0.00 C ATOM 426 O ALA A 31 3.344 -1.473 4.217 1.00 0.00 O ATOM 427 CB ALA A 31 4.000 -2.693 1.538 1.00 0.00 C ATOM 0 H ALA A 31 4.799 -4.479 3.016 1.00 0.00 H new ATOM 0 HA ALA A 31 5.889 -2.054 2.278 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.837 -1.775 0.973 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.436 -3.449 0.885 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.047 -3.054 1.926 1.00 0.00 H new ATOM 433 N VAL A 32 5.202 -0.265 3.766 1.00 0.00 N ATOM 434 CA VAL A 32 4.824 0.844 4.626 1.00 0.00 C ATOM 435 C VAL A 32 4.048 1.877 3.806 1.00 0.00 C ATOM 436 O VAL A 32 3.988 1.785 2.581 1.00 0.00 O ATOM 437 CB VAL A 32 6.065 1.427 5.303 1.00 0.00 C ATOM 438 CG1 VAL A 32 5.690 2.581 6.236 1.00 0.00 C ATOM 439 CG2 VAL A 32 6.839 0.342 6.057 1.00 0.00 C ATOM 0 H VAL A 32 6.095 -0.148 3.286 1.00 0.00 H new ATOM 0 HA VAL A 32 4.166 0.502 5.425 1.00 0.00 H new ATOM 0 HB VAL A 32 6.716 1.824 4.524 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.591 2.977 6.705 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.203 3.369 5.662 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.009 2.219 7.007 1.00 0.00 H new ATOM 0 HG21 VAL A 32 7.717 0.783 6.529 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.198 -0.098 6.821 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.154 -0.433 5.358 1.00 0.00 H new ATOM 449 N VAL A 33 3.475 2.838 4.515 1.00 0.00 N ATOM 450 CA VAL A 33 2.706 3.888 3.870 1.00 0.00 C ATOM 451 C VAL A 33 3.442 5.221 4.025 1.00 0.00 C ATOM 452 O VAL A 33 3.873 5.572 5.122 1.00 0.00 O ATOM 453 CB VAL A 33 1.285 3.920 4.435 1.00 0.00 C ATOM 454 CG1 VAL A 33 0.493 5.096 3.861 1.00 0.00 C ATOM 455 CG2 VAL A 33 0.563 2.595 4.178 1.00 0.00 C ATOM 0 H VAL A 33 3.528 2.911 5.531 1.00 0.00 H new ATOM 0 HA VAL A 33 2.611 3.691 2.802 1.00 0.00 H new ATOM 0 HB VAL A 33 1.356 4.059 5.514 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.514 5.095 4.279 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.992 6.031 4.118 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.436 5.001 2.777 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.445 2.644 4.590 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.508 2.413 3.105 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.111 1.783 4.656 1.00 0.00 H new ATOM 465 N ILE A 34 3.562 5.927 2.910 1.00 0.00 N ATOM 466 CA ILE A 34 4.237 7.214 2.908 1.00 0.00 C ATOM 467 C ILE A 34 3.194 8.333 2.962 1.00 0.00 C ATOM 468 O ILE A 34 3.438 9.386 3.550 1.00 0.00 O ATOM 469 CB ILE A 34 5.188 7.318 1.715 1.00 0.00 C ATOM 470 CG1 ILE A 34 5.050 6.103 0.796 1.00 0.00 C ATOM 471 CG2 ILE A 34 6.632 7.524 2.180 1.00 0.00 C ATOM 472 CD1 ILE A 34 6.088 6.145 -0.328 1.00 0.00 C ATOM 0 H ILE A 34 3.203 5.632 2.002 1.00 0.00 H new ATOM 0 HA ILE A 34 4.862 7.317 3.795 1.00 0.00 H new ATOM 0 HB ILE A 34 4.909 8.196 1.132 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.173 5.188 1.376 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.047 6.077 0.369 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.287 7.595 1.312 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.699 8.444 2.761 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.939 6.681 2.798 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.968 5.270 -0.967 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.946 7.049 -0.920 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.090 6.146 0.102 1.00 0.00 H new ATOM 484 N ASN A 35 2.054 8.065 2.341 1.00 0.00 N ATOM 485 CA ASN A 35 0.973 9.036 2.311 1.00 0.00 C ATOM 486 C ASN A 35 -0.241 8.465 3.047 1.00 0.00 C ATOM 487 O ASN A 35 -1.158 7.938 2.420 1.00 0.00 O ATOM 488 CB ASN A 35 0.552 9.347 0.874 1.00 0.00 C ATOM 489 CG ASN A 35 0.004 10.771 0.758 1.00 0.00 C ATOM 490 OD1 ASN A 35 -0.868 11.190 1.502 1.00 0.00 O ATOM 491 ND2 ASN A 35 0.562 11.489 -0.211 1.00 0.00 N ATOM 0 H ASN A 35 1.856 7.190 1.855 1.00 0.00 H new ATOM 0 HA ASN A 35 1.327 9.950 2.789 1.00 0.00 H new ATOM 0 HB2 ASN A 35 1.406 9.227 0.207 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -0.207 8.634 0.551 1.00 0.00 H new ATOM 0 HD21 ASN A 35 0.265 12.452 -0.368 1.00 0.00 H new ATOM 0 HD22 ASN A 35 1.287 11.077 -0.798 1.00 0.00 H new ATOM 498 N PRO A 36 -0.206 8.593 4.400 1.00 0.00 N ATOM 499 CA PRO A 36 -1.292 8.095 5.228 1.00 0.00 C ATOM 500 C PRO A 36 -2.514 9.011 5.137 1.00 0.00 C ATOM 501 O PRO A 36 -3.211 9.220 6.129 1.00 0.00 O ATOM 502 CB PRO A 36 -0.712 8.013 6.630 1.00 0.00 C ATOM 503 CG PRO A 36 0.521 8.902 6.624 1.00 0.00 C ATOM 504 CD PRO A 36 0.865 9.212 5.176 1.00 0.00 C ATOM 0 HA PRO A 36 -1.655 7.119 4.905 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -1.435 8.353 7.372 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -0.452 6.986 6.885 1.00 0.00 H new ATOM 0 HG2 PRO A 36 0.331 9.822 7.177 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.355 8.401 7.116 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.910 10.287 5.001 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.838 8.803 4.904 1.00 0.00 H new ATOM 512 N ASP A 37 -2.735 9.534 3.941 1.00 0.00 N ATOM 513 CA ASP A 37 -3.860 10.423 3.708 1.00 0.00 C ATOM 514 C ASP A 37 -3.736 11.043 2.315 1.00 0.00 C ATOM 515 O ASP A 37 -3.999 12.232 2.135 1.00 0.00 O ATOM 516 CB ASP A 37 -3.884 11.561 4.732 1.00 0.00 C ATOM 517 CG ASP A 37 -4.943 12.635 4.480 1.00 0.00 C ATOM 518 OD1 ASP A 37 -6.131 12.327 4.718 1.00 0.00 O ATOM 519 OD2 ASP A 37 -4.542 13.739 4.054 1.00 0.00 O ATOM 0 H ASP A 37 -2.153 9.359 3.122 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.775 9.838 3.797 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.048 11.135 5.722 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -2.903 12.036 4.748 1.00 0.00 H new ATOM 524 N SER A 38 -3.336 10.211 1.366 1.00 0.00 N ATOM 525 CA SER A 38 -3.173 10.663 -0.006 1.00 0.00 C ATOM 526 C SER A 38 -4.520 11.119 -0.569 1.00 0.00 C ATOM 527 O SER A 38 -5.484 11.289 0.176 1.00 0.00 O ATOM 528 CB SER A 38 -2.578 9.559 -0.883 1.00 0.00 C ATOM 529 OG SER A 38 -1.723 10.085 -1.895 1.00 0.00 O ATOM 0 H SER A 38 -3.120 9.226 1.519 1.00 0.00 H new ATOM 0 HA SER A 38 -2.480 11.505 -0.009 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.017 8.863 -0.259 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.384 8.991 -1.348 1.00 0.00 H new ATOM 0 HG SER A 38 -1.861 11.052 -1.970 1.00 0.00 H new ATOM 535 N ASP A 39 -4.544 11.306 -1.881 1.00 0.00 N ATOM 536 CA ASP A 39 -5.758 11.739 -2.553 1.00 0.00 C ATOM 537 C ASP A 39 -5.554 11.659 -4.067 1.00 0.00 C ATOM 538 O ASP A 39 -6.110 12.461 -4.815 1.00 0.00 O ATOM 539 CB ASP A 39 -6.096 13.189 -2.197 1.00 0.00 C ATOM 540 CG ASP A 39 -4.941 14.180 -2.352 1.00 0.00 C ATOM 541 OD1 ASP A 39 -4.201 14.038 -3.350 1.00 0.00 O ATOM 542 OD2 ASP A 39 -4.822 15.056 -1.468 1.00 0.00 O ATOM 0 H ASP A 39 -3.743 11.166 -2.496 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.572 11.089 -2.232 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.924 13.518 -2.825 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -6.447 13.222 -1.165 1.00 0.00 H new ATOM 547 N LEU A 40 -4.753 10.685 -4.473 1.00 0.00 N ATOM 548 CA LEU A 40 -4.468 10.491 -5.885 1.00 0.00 C ATOM 549 C LEU A 40 -5.387 9.400 -6.440 1.00 0.00 C ATOM 550 O LEU A 40 -6.517 9.242 -5.981 1.00 0.00 O ATOM 551 CB LEU A 40 -2.980 10.207 -6.097 1.00 0.00 C ATOM 552 CG LEU A 40 -2.027 10.821 -5.070 1.00 0.00 C ATOM 553 CD1 LEU A 40 -0.709 10.047 -5.013 1.00 0.00 C ATOM 554 CD2 LEU A 40 -1.806 12.310 -5.348 1.00 0.00 C ATOM 0 H LEU A 40 -4.293 10.022 -3.850 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.678 11.402 -6.445 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.833 9.127 -6.099 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.699 10.569 -7.086 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.489 10.742 -4.086 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -0.050 10.505 -4.275 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.906 9.013 -4.731 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.230 10.071 -5.992 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -1.125 12.722 -4.603 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.376 12.435 -6.342 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.760 12.835 -5.297 1.00 0.00 H new ATOM 566 N ASP A 41 -4.868 8.676 -7.420 1.00 0.00 N ATOM 567 CA ASP A 41 -5.626 7.605 -8.044 1.00 0.00 C ATOM 568 C ASP A 41 -4.716 6.393 -8.252 1.00 0.00 C ATOM 569 O ASP A 41 -5.077 5.455 -8.959 1.00 0.00 O ATOM 570 CB ASP A 41 -6.163 8.033 -9.411 1.00 0.00 C ATOM 571 CG ASP A 41 -6.830 6.920 -10.221 1.00 0.00 C ATOM 572 OD1 ASP A 41 -8.009 6.630 -9.923 1.00 0.00 O ATOM 573 OD2 ASP A 41 -6.146 6.385 -11.120 1.00 0.00 O ATOM 0 H ASP A 41 -3.930 8.810 -7.798 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.462 7.360 -7.389 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -6.884 8.838 -9.266 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -5.340 8.444 -9.996 1.00 0.00 H new ATOM 578 N CYS A 42 -3.552 6.453 -7.621 1.00 0.00 N ATOM 579 CA CYS A 42 -2.587 5.373 -7.728 1.00 0.00 C ATOM 580 C CYS A 42 -2.903 4.338 -6.646 1.00 0.00 C ATOM 581 O CYS A 42 -2.428 3.204 -6.709 1.00 0.00 O ATOM 582 CB CYS A 42 -1.149 5.886 -7.623 1.00 0.00 C ATOM 583 SG CYS A 42 -0.875 7.141 -6.318 1.00 0.00 S ATOM 0 H CYS A 42 -3.256 7.233 -7.034 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.666 4.907 -8.710 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.489 5.039 -7.437 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.859 6.312 -8.584 1.00 0.00 H new ATOM 588 N VAL A 43 -3.702 4.764 -5.680 1.00 0.00 N ATOM 589 CA VAL A 43 -4.088 3.888 -4.587 1.00 0.00 C ATOM 590 C VAL A 43 -5.173 2.924 -5.069 1.00 0.00 C ATOM 591 O VAL A 43 -5.296 1.814 -4.556 1.00 0.00 O ATOM 592 CB VAL A 43 -4.519 4.719 -3.378 1.00 0.00 C ATOM 593 CG1 VAL A 43 -4.374 3.919 -2.081 1.00 0.00 C ATOM 594 CG2 VAL A 43 -3.735 6.030 -3.304 1.00 0.00 C ATOM 0 H VAL A 43 -4.093 5.705 -5.631 1.00 0.00 H new ATOM 0 HA VAL A 43 -3.240 3.285 -4.263 1.00 0.00 H new ATOM 0 HB VAL A 43 -5.573 4.967 -3.502 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.687 4.534 -1.237 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.999 3.027 -2.132 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.333 3.625 -1.949 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.062 6.601 -2.435 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -2.670 5.813 -3.216 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.913 6.612 -4.208 1.00 0.00 H new ATOM 604 N GLU A 44 -5.935 3.384 -6.051 1.00 0.00 N ATOM 605 CA GLU A 44 -7.007 2.578 -6.609 1.00 0.00 C ATOM 606 C GLU A 44 -6.430 1.387 -7.378 1.00 0.00 C ATOM 607 O GLU A 44 -7.077 0.348 -7.497 1.00 0.00 O ATOM 608 CB GLU A 44 -7.918 3.420 -7.505 1.00 0.00 C ATOM 609 CG GLU A 44 -9.375 2.971 -7.380 1.00 0.00 C ATOM 610 CD GLU A 44 -10.329 4.068 -7.859 1.00 0.00 C ATOM 611 OE1 GLU A 44 -10.069 5.239 -7.509 1.00 0.00 O ATOM 612 OE2 GLU A 44 -11.296 3.709 -8.565 1.00 0.00 O ATOM 0 H GLU A 44 -5.831 4.306 -6.475 1.00 0.00 H new ATOM 0 HA GLU A 44 -7.613 2.196 -5.788 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -7.833 4.472 -7.231 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.595 3.334 -8.542 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -9.532 2.066 -7.966 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -9.595 2.721 -6.342 1.00 0.00 H new ATOM 619 N GLU A 45 -5.219 1.579 -7.880 1.00 0.00 N ATOM 620 CA GLU A 45 -4.547 0.534 -8.634 1.00 0.00 C ATOM 621 C GLU A 45 -3.823 -0.423 -7.686 1.00 0.00 C ATOM 622 O GLU A 45 -3.711 -1.616 -7.967 1.00 0.00 O ATOM 623 CB GLU A 45 -3.578 1.132 -9.655 1.00 0.00 C ATOM 624 CG GLU A 45 -3.933 2.588 -9.962 1.00 0.00 C ATOM 625 CD GLU A 45 -3.369 3.016 -11.319 1.00 0.00 C ATOM 626 OE1 GLU A 45 -3.868 2.485 -12.334 1.00 0.00 O ATOM 627 OE2 GLU A 45 -2.452 3.866 -11.309 1.00 0.00 O ATOM 0 H GLU A 45 -4.686 2.443 -7.779 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.299 -0.031 -9.184 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.559 1.076 -9.271 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.605 0.546 -10.574 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.016 2.710 -9.960 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.537 3.235 -9.179 1.00 0.00 H new ATOM 634 N ALA A 46 -3.349 0.135 -6.581 1.00 0.00 N ATOM 635 CA ALA A 46 -2.638 -0.655 -5.589 1.00 0.00 C ATOM 636 C ALA A 46 -3.599 -1.672 -4.970 1.00 0.00 C ATOM 637 O ALA A 46 -3.171 -2.712 -4.472 1.00 0.00 O ATOM 638 CB ALA A 46 -2.020 0.276 -4.544 1.00 0.00 C ATOM 0 H ALA A 46 -3.443 1.124 -6.351 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.823 -1.212 -6.052 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.487 -0.315 -3.800 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.324 0.959 -5.031 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.808 0.849 -4.055 1.00 0.00 H new ATOM 644 N ILE A 47 -4.880 -1.335 -5.019 1.00 0.00 N ATOM 645 CA ILE A 47 -5.904 -2.205 -4.468 1.00 0.00 C ATOM 646 C ILE A 47 -6.354 -3.199 -5.542 1.00 0.00 C ATOM 647 O ILE A 47 -6.340 -4.408 -5.320 1.00 0.00 O ATOM 648 CB ILE A 47 -7.048 -1.380 -3.877 1.00 0.00 C ATOM 649 CG1 ILE A 47 -6.757 -1.004 -2.422 1.00 0.00 C ATOM 650 CG2 ILE A 47 -8.385 -2.109 -4.023 1.00 0.00 C ATOM 651 CD1 ILE A 47 -6.268 0.441 -2.316 1.00 0.00 C ATOM 0 H ILE A 47 -5.231 -0.471 -5.432 1.00 0.00 H new ATOM 0 HA ILE A 47 -5.502 -2.789 -3.640 1.00 0.00 H new ATOM 0 HB ILE A 47 -7.125 -0.451 -4.442 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -7.658 -1.131 -1.823 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -6.004 -1.677 -2.012 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -9.180 -1.499 -3.594 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.591 -2.284 -5.079 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -8.338 -3.064 -3.500 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -6.069 0.682 -1.272 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.353 0.559 -2.897 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -7.033 1.113 -2.704 1.00 0.00 H new ATOM 663 N ASP A 48 -6.743 -2.650 -6.684 1.00 0.00 N ATOM 664 CA ASP A 48 -7.197 -3.473 -7.792 1.00 0.00 C ATOM 665 C ASP A 48 -6.054 -4.383 -8.248 1.00 0.00 C ATOM 666 O ASP A 48 -6.285 -5.380 -8.929 1.00 0.00 O ATOM 667 CB ASP A 48 -7.616 -2.609 -8.984 1.00 0.00 C ATOM 668 CG ASP A 48 -9.006 -2.915 -9.547 1.00 0.00 C ATOM 669 OD1 ASP A 48 -9.550 -3.975 -9.170 1.00 0.00 O ATOM 670 OD2 ASP A 48 -9.492 -2.080 -10.341 1.00 0.00 O ATOM 0 H ASP A 48 -6.753 -1.646 -6.865 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.052 -4.057 -7.450 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -7.585 -1.562 -8.683 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -6.882 -2.734 -9.780 1.00 0.00 H new ATOM 675 N SER A 49 -4.847 -4.007 -7.853 1.00 0.00 N ATOM 676 CA SER A 49 -3.668 -4.776 -8.211 1.00 0.00 C ATOM 677 C SER A 49 -3.285 -5.712 -7.064 1.00 0.00 C ATOM 678 O SER A 49 -2.571 -6.692 -7.269 1.00 0.00 O ATOM 679 CB SER A 49 -2.496 -3.857 -8.561 1.00 0.00 C ATOM 680 OG SER A 49 -2.787 -3.020 -9.677 1.00 0.00 O ATOM 0 H SER A 49 -4.660 -3.179 -7.288 1.00 0.00 H new ATOM 0 HA SER A 49 -3.903 -5.371 -9.093 1.00 0.00 H new ATOM 0 HB2 SER A 49 -2.251 -3.238 -7.698 1.00 0.00 H new ATOM 0 HB3 SER A 49 -1.615 -4.461 -8.781 1.00 0.00 H new ATOM 0 HG SER A 49 -3.062 -2.135 -9.359 1.00 0.00 H new ATOM 686 N CYS A 50 -3.777 -5.378 -5.880 1.00 0.00 N ATOM 687 CA CYS A 50 -3.495 -6.176 -4.699 1.00 0.00 C ATOM 688 C CYS A 50 -4.485 -7.342 -4.660 1.00 0.00 C ATOM 689 O CYS A 50 -5.684 -7.137 -4.481 1.00 0.00 O ATOM 690 CB CYS A 50 -3.552 -5.336 -3.421 1.00 0.00 C ATOM 691 SG CYS A 50 -3.485 -6.300 -1.865 1.00 0.00 S ATOM 0 H CYS A 50 -4.370 -4.565 -5.713 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.478 -6.565 -4.754 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.722 -4.629 -3.430 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.471 -4.749 -3.429 1.00 0.00 H new ATOM 696 N PRO A 51 -3.932 -8.572 -4.836 1.00 0.00 N ATOM 697 CA PRO A 51 -4.752 -9.771 -4.823 1.00 0.00 C ATOM 698 C PRO A 51 -5.178 -10.128 -3.398 1.00 0.00 C ATOM 699 O PRO A 51 -6.261 -10.671 -3.187 1.00 0.00 O ATOM 700 CB PRO A 51 -3.893 -10.843 -5.472 1.00 0.00 C ATOM 701 CG PRO A 51 -2.463 -10.329 -5.403 1.00 0.00 C ATOM 702 CD PRO A 51 -2.515 -8.852 -5.051 1.00 0.00 C ATOM 0 HA PRO A 51 -5.688 -9.646 -5.368 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -3.992 -11.794 -4.948 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -4.197 -11.015 -6.505 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -1.895 -10.880 -4.654 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -1.958 -10.476 -6.358 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.929 -8.637 -4.158 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.108 -8.239 -5.855 1.00 0.00 H new ATOM 710 N ALA A 52 -4.304 -9.808 -2.455 1.00 0.00 N ATOM 711 CA ALA A 52 -4.575 -10.089 -1.056 1.00 0.00 C ATOM 712 C ALA A 52 -5.490 -9.001 -0.490 1.00 0.00 C ATOM 713 O ALA A 52 -5.940 -9.094 0.651 1.00 0.00 O ATOM 714 CB ALA A 52 -3.254 -10.195 -0.291 1.00 0.00 C ATOM 0 H ALA A 52 -3.407 -9.356 -2.633 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.091 -11.043 -0.949 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.457 -10.406 0.759 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.653 -11.000 -0.713 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.709 -9.254 -0.373 1.00 0.00 H new ATOM 720 N GLU A 53 -5.740 -7.994 -1.315 1.00 0.00 N ATOM 721 CA GLU A 53 -6.593 -6.890 -0.912 1.00 0.00 C ATOM 722 C GLU A 53 -6.374 -6.563 0.567 1.00 0.00 C ATOM 723 O GLU A 53 -7.308 -6.170 1.264 1.00 0.00 O ATOM 724 CB GLU A 53 -8.064 -7.203 -1.192 1.00 0.00 C ATOM 725 CG GLU A 53 -8.730 -6.063 -1.965 1.00 0.00 C ATOM 726 CD GLU A 53 -9.661 -6.608 -3.051 1.00 0.00 C ATOM 727 OE1 GLU A 53 -10.222 -7.701 -2.821 1.00 0.00 O ATOM 728 OE2 GLU A 53 -9.791 -5.918 -4.085 1.00 0.00 O ATOM 0 H GLU A 53 -5.366 -7.920 -2.261 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.323 -6.014 -1.502 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -8.140 -8.128 -1.764 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -8.590 -7.365 -0.251 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -9.296 -5.434 -1.277 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -7.966 -5.432 -2.419 1.00 0.00 H new ATOM 735 N ALA A 54 -5.135 -6.736 1.002 1.00 0.00 N ATOM 736 CA ALA A 54 -4.781 -6.465 2.384 1.00 0.00 C ATOM 737 C ALA A 54 -4.649 -4.954 2.585 1.00 0.00 C ATOM 738 O ALA A 54 -4.782 -4.458 3.703 1.00 0.00 O ATOM 739 CB ALA A 54 -3.496 -7.214 2.740 1.00 0.00 C ATOM 0 H ALA A 54 -4.363 -7.061 0.420 1.00 0.00 H new ATOM 0 HA ALA A 54 -5.562 -6.821 3.056 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -3.231 -7.010 3.777 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -3.651 -8.285 2.609 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -2.689 -6.882 2.087 1.00 0.00 H new ATOM 745 N ILE A 55 -4.391 -4.264 1.484 1.00 0.00 N ATOM 746 CA ILE A 55 -4.240 -2.818 1.525 1.00 0.00 C ATOM 747 C ILE A 55 -5.587 -2.161 1.225 1.00 0.00 C ATOM 748 O ILE A 55 -6.075 -2.222 0.098 1.00 0.00 O ATOM 749 CB ILE A 55 -3.114 -2.371 0.590 1.00 0.00 C ATOM 750 CG1 ILE A 55 -1.866 -1.980 1.382 1.00 0.00 C ATOM 751 CG2 ILE A 55 -3.584 -1.245 -0.332 1.00 0.00 C ATOM 752 CD1 ILE A 55 -1.992 -0.562 1.940 1.00 0.00 C ATOM 0 H ILE A 55 -4.283 -4.678 0.558 1.00 0.00 H new ATOM 0 HA ILE A 55 -3.942 -2.493 2.522 1.00 0.00 H new ATOM 0 HB ILE A 55 -2.841 -3.214 -0.044 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -1.715 -2.684 2.200 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -0.988 -2.045 0.739 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -2.766 -0.945 -0.987 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -4.422 -1.595 -0.935 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -3.900 -0.392 0.268 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -1.091 -0.310 2.499 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -2.119 0.143 1.118 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -2.857 -0.507 2.602 1.00 0.00 H new ATOM 764 N VAL A 56 -6.152 -1.546 2.254 1.00 0.00 N ATOM 765 CA VAL A 56 -7.434 -0.876 2.114 1.00 0.00 C ATOM 766 C VAL A 56 -7.292 0.584 2.546 1.00 0.00 C ATOM 767 O VAL A 56 -6.245 0.987 3.049 1.00 0.00 O ATOM 768 CB VAL A 56 -8.507 -1.631 2.903 1.00 0.00 C ATOM 769 CG1 VAL A 56 -8.803 -2.990 2.264 1.00 0.00 C ATOM 770 CG2 VAL A 56 -8.098 -1.792 4.369 1.00 0.00 C ATOM 0 H VAL A 56 -5.745 -1.498 3.188 1.00 0.00 H new ATOM 0 HA VAL A 56 -7.753 -0.877 1.072 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.423 -1.040 2.873 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -9.568 -3.506 2.844 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -9.158 -2.843 1.244 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -7.894 -3.591 2.248 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -8.877 -2.332 4.907 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -7.164 -2.351 4.427 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -7.961 -0.809 4.819 1.00 0.00 H new ATOM 780 N ARG A 57 -8.362 1.337 2.334 1.00 0.00 N ATOM 781 CA ARG A 57 -8.369 2.745 2.694 1.00 0.00 C ATOM 782 C ARG A 57 -9.511 3.036 3.670 1.00 0.00 C ATOM 783 O ARG A 57 -10.197 4.049 3.544 1.00 0.00 O ATOM 784 CB ARG A 57 -8.527 3.630 1.456 1.00 0.00 C ATOM 785 CG ARG A 57 -9.617 3.087 0.530 1.00 0.00 C ATOM 786 CD ARG A 57 -9.689 3.899 -0.765 1.00 0.00 C ATOM 787 NE ARG A 57 -10.207 5.256 -0.483 1.00 0.00 N ATOM 788 CZ ARG A 57 -10.170 6.278 -1.365 1.00 0.00 C ATOM 789 NH1 ARG A 57 -9.637 6.106 -2.593 1.00 0.00 N ATOM 790 NH2 ARG A 57 -10.662 7.450 -1.007 1.00 0.00 N ATOM 0 H ARG A 57 -9.230 0.999 1.918 1.00 0.00 H new ATOM 0 HA ARG A 57 -7.414 2.971 3.168 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.777 4.646 1.761 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -7.580 3.682 0.918 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -9.414 2.042 0.297 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -10.581 3.120 1.038 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -8.700 3.965 -1.218 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -10.336 3.396 -1.484 1.00 0.00 H new ATOM 0 HE ARG A 57 -10.617 5.430 0.434 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.258 5.198 -2.862 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.614 6.884 -3.252 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -11.062 7.573 -0.077 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -10.642 8.233 -1.661 1.00 0.00 H new ATOM 804 N SER A 58 -9.679 2.130 4.622 1.00 0.00 N ATOM 805 CA SER A 58 -10.726 2.277 5.619 1.00 0.00 C ATOM 806 C SER A 58 -10.898 3.754 5.983 1.00 0.00 C ATOM 807 O SER A 58 -11.893 4.375 5.617 1.00 0.00 O ATOM 808 CB SER A 58 -10.415 1.455 6.871 1.00 0.00 C ATOM 809 OG SER A 58 -11.350 1.700 7.918 1.00 0.00 O ATOM 810 OXT SER A 58 -10.043 4.324 6.641 1.00 1.00 O ATOM 0 H SER A 58 -9.108 1.291 4.724 1.00 0.00 H new ATOM 0 HA SER A 58 -11.657 1.903 5.194 1.00 0.00 H new ATOM 0 HB2 SER A 58 -10.423 0.395 6.619 1.00 0.00 H new ATOM 0 HB3 SER A 58 -9.410 1.692 7.220 1.00 0.00 H new ATOM 0 HG SER A 58 -11.117 1.155 8.699 1.00 0.00 H new TER 816 SER A 58 HETATM 817 FE1 F3S A 59 0.613 -6.439 1.020 1.00 0.00 FE HETATM 818 FE3 F3S A 59 -1.284 -6.250 -1.199 1.00 0.00 FE HETATM 819 FE4 F3S A 59 0.677 -4.167 -0.757 1.00 0.00 FE HETATM 820 S1 F3S A 59 -0.085 -8.028 -0.490 1.00 0.00 S HETATM 821 S2 F3S A 59 2.421 -5.417 0.069 1.00 0.00 S HETATM 822 S3 F3S A 59 -0.955 -4.770 0.802 1.00 0.00 S HETATM 823 S4 F3S A 59 0.121 -5.155 -2.654 1.00 0.00 S