USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 284 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 ALA N :NH3+ -169:sc= 0 (180deg=-0.136) USER MOD Single : A 9 GLN : amide:sc= -0.869 K(o=-0.87,f=-2.2!) USER MOD Single : A 19 HIS : no HD1:sc= -3.25 K(o=-3.3,f=-4.5!) USER MOD Single : A 25 HIS : no HD1:sc= -4.33 K(o=-4.3,f=-8.3!) USER MOD Single : A 28 SER OG : rot 126:sc= 0.269 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -116:sc= 0.665 USER MOD Single : A 38 MET CE :methyl -177:sc= -2.15 (180deg=-2.26) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.0072 X(o=-0.0072,f=-0.075) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.006 -7.820 -7.169 1.00 0.00 N ATOM 2 CA ALA A 1 -3.891 -6.638 -7.381 1.00 0.00 C ATOM 3 C ALA A 1 -4.904 -6.523 -6.240 1.00 0.00 C ATOM 4 O ALA A 1 -6.055 -6.886 -6.379 1.00 0.00 O ATOM 5 CB ALA A 1 -4.605 -6.910 -8.705 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.212 -7.784 -7.839 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.639 -7.809 -6.196 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.550 -8.693 -7.324 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.331 -5.703 -7.404 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.277 -6.083 -8.932 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.868 -7.009 -9.502 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.179 -7.833 -8.626 1.00 0.00 H new ATOM 13 N VAL A 2 -4.486 -6.018 -5.111 1.00 0.00 N ATOM 14 CA VAL A 2 -5.429 -5.879 -3.965 1.00 0.00 C ATOM 15 C VAL A 2 -5.483 -4.421 -3.499 1.00 0.00 C ATOM 16 O VAL A 2 -5.108 -3.514 -4.217 1.00 0.00 O ATOM 17 CB VAL A 2 -4.859 -6.778 -2.868 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.104 -8.243 -3.231 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.355 -6.531 -2.738 1.00 0.00 C ATOM 0 H VAL A 2 -3.535 -5.696 -4.933 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.447 -6.163 -4.231 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.349 -6.551 -1.921 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.698 -8.884 -2.449 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.175 -8.420 -3.325 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.614 -8.470 -4.178 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.947 -7.172 -1.956 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.866 -6.758 -3.685 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.179 -5.487 -2.480 1.00 0.00 H new ATOM 29 N ARG A 3 -5.954 -4.188 -2.304 1.00 0.00 N ATOM 30 CA ARG A 3 -6.055 -2.792 -1.797 1.00 0.00 C ATOM 31 C ARG A 3 -5.800 -2.757 -0.287 1.00 0.00 C ATOM 32 O ARG A 3 -6.485 -3.395 0.488 1.00 0.00 O ATOM 33 CB ARG A 3 -7.500 -2.395 -2.119 1.00 0.00 C ATOM 34 CG ARG A 3 -8.020 -1.355 -1.115 1.00 0.00 C ATOM 35 CD ARG A 3 -7.051 -0.173 -1.031 1.00 0.00 C ATOM 36 NE ARG A 3 -7.472 0.574 0.190 1.00 0.00 N ATOM 37 CZ ARG A 3 -8.160 1.677 0.072 1.00 0.00 C ATOM 38 NH1 ARG A 3 -9.064 1.787 -0.862 1.00 0.00 N ATOM 39 NH2 ARG A 3 -7.944 2.670 0.892 1.00 0.00 N ATOM 0 H ARG A 3 -6.274 -4.908 -1.656 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.326 -2.117 -2.245 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.553 -1.989 -3.129 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.138 -3.279 -2.096 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.006 -1.005 -1.420 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.134 -1.812 -0.132 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.018 -0.512 -0.952 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.113 0.454 -1.920 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.223 0.224 1.115 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.234 1.011 -1.501 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.601 2.649 -0.953 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.238 2.583 1.623 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.481 3.533 0.801 1.00 0.00 H new ATOM 53 N ILE A 4 -4.814 -2.012 0.127 1.00 0.00 N ATOM 54 CA ILE A 4 -4.498 -1.923 1.579 1.00 0.00 C ATOM 55 C ILE A 4 -5.081 -0.629 2.163 1.00 0.00 C ATOM 56 O ILE A 4 -5.194 0.373 1.486 1.00 0.00 O ATOM 57 CB ILE A 4 -2.972 -1.918 1.639 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.455 -3.348 1.473 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.512 -1.368 2.987 1.00 0.00 C ATOM 60 CD1 ILE A 4 -2.966 -4.208 2.628 1.00 0.00 C ATOM 0 H ILE A 4 -4.211 -1.458 -0.481 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.922 -2.743 2.158 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.580 -1.289 0.839 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.791 -3.760 0.521 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.365 -3.353 1.455 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.423 -1.366 3.027 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.882 -0.350 3.110 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.903 -1.995 3.788 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.599 -5.228 2.512 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.608 -3.799 3.573 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.056 -4.212 2.624 1.00 0.00 H new ATOM 72 N GLY A 5 -5.466 -0.653 3.410 1.00 0.00 N ATOM 73 CA GLY A 5 -6.061 0.563 4.036 1.00 0.00 C ATOM 74 C GLY A 5 -5.023 1.686 4.146 1.00 0.00 C ATOM 75 O GLY A 5 -5.136 2.695 3.480 1.00 0.00 O ATOM 0 H GLY A 5 -5.394 -1.464 4.024 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.910 0.904 3.443 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.443 0.317 5.027 1.00 0.00 H new ATOM 79 N PRO A 6 -4.050 1.482 4.998 1.00 0.00 N ATOM 80 CA PRO A 6 -2.993 2.505 5.206 1.00 0.00 C ATOM 81 C PRO A 6 -1.986 2.554 4.056 1.00 0.00 C ATOM 82 O PRO A 6 -0.884 3.032 4.222 1.00 0.00 O ATOM 83 CB PRO A 6 -2.307 2.064 6.487 1.00 0.00 C ATOM 84 CG PRO A 6 -2.567 0.592 6.591 1.00 0.00 C ATOM 85 CD PRO A 6 -3.846 0.300 5.840 1.00 0.00 C ATOM 0 HA PRO A 6 -3.415 3.508 5.257 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.238 2.273 6.452 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.707 2.596 7.350 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.737 0.026 6.168 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.659 0.292 7.635 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.757 -0.605 5.240 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.682 0.149 6.523 1.00 0.00 H new ATOM 93 N CYS A 7 -2.343 2.101 2.891 1.00 0.00 N ATOM 94 CA CYS A 7 -1.384 2.173 1.760 1.00 0.00 C ATOM 95 C CYS A 7 -1.668 3.456 0.988 1.00 0.00 C ATOM 96 O CYS A 7 -0.787 4.066 0.419 1.00 0.00 O ATOM 97 CB CYS A 7 -1.663 0.931 0.922 1.00 0.00 C ATOM 98 SG CYS A 7 -0.331 -0.269 1.174 1.00 0.00 S ATOM 0 H CYS A 7 -3.250 1.687 2.674 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.337 2.195 2.064 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.621 0.494 1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.734 1.198 -0.133 1.00 0.00 H new ATOM 103 N ASP A 8 -2.896 3.900 1.023 1.00 0.00 N ATOM 104 CA ASP A 8 -3.243 5.179 0.354 1.00 0.00 C ATOM 105 C ASP A 8 -2.914 6.310 1.327 1.00 0.00 C ATOM 106 O ASP A 8 -2.669 7.436 0.943 1.00 0.00 O ATOM 107 CB ASP A 8 -4.748 5.106 0.089 1.00 0.00 C ATOM 108 CG ASP A 8 -5.244 6.462 -0.418 1.00 0.00 C ATOM 109 OD1 ASP A 8 -5.049 6.741 -1.591 1.00 0.00 O ATOM 110 OD2 ASP A 8 -5.809 7.199 0.374 1.00 0.00 O ATOM 0 H ASP A 8 -3.672 3.429 1.488 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.700 5.351 -0.575 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.961 4.331 -0.647 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.276 4.832 1.002 1.00 0.00 H new ATOM 115 N GLN A 9 -2.887 5.992 2.598 1.00 0.00 N ATOM 116 CA GLN A 9 -2.550 7.009 3.630 1.00 0.00 C ATOM 117 C GLN A 9 -1.030 7.094 3.768 1.00 0.00 C ATOM 118 O GLN A 9 -0.457 8.165 3.794 1.00 0.00 O ATOM 119 CB GLN A 9 -3.180 6.492 4.924 1.00 0.00 C ATOM 120 CG GLN A 9 -4.705 6.519 4.797 1.00 0.00 C ATOM 121 CD GLN A 9 -5.163 7.937 4.450 1.00 0.00 C ATOM 122 OE1 GLN A 9 -5.118 8.339 3.304 1.00 0.00 O ATOM 123 NE2 GLN A 9 -5.604 8.717 5.398 1.00 0.00 N ATOM 0 H GLN A 9 -3.087 5.061 2.963 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.917 8.005 3.380 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.839 5.476 5.126 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.864 7.108 5.766 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.029 5.822 4.024 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.164 6.195 5.731 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.642 8.380 6.360 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.911 9.664 5.177 1.00 0.00 H new ATOM 132 N VAL A 10 -0.365 5.967 3.840 1.00 0.00 N ATOM 133 CA VAL A 10 1.124 5.996 3.956 1.00 0.00 C ATOM 134 C VAL A 10 1.745 5.957 2.554 1.00 0.00 C ATOM 135 O VAL A 10 2.927 5.726 2.387 1.00 0.00 O ATOM 136 CB VAL A 10 1.492 4.738 4.753 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.577 3.529 3.815 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.847 4.948 5.434 1.00 0.00 C ATOM 0 H VAL A 10 -0.785 5.037 3.824 1.00 0.00 H new ATOM 0 HA VAL A 10 1.491 6.897 4.448 1.00 0.00 H new ATOM 0 HB VAL A 10 0.725 4.554 5.505 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.839 2.640 4.390 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.613 3.376 3.330 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.340 3.709 3.058 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.111 4.056 6.001 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.609 5.136 4.678 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.787 5.802 6.109 1.00 0.00 H new ATOM 148 N CYS A 11 0.944 6.180 1.549 1.00 0.00 N ATOM 149 CA CYS A 11 1.454 6.160 0.147 1.00 0.00 C ATOM 150 C CYS A 11 2.468 7.287 -0.081 1.00 0.00 C ATOM 151 O CYS A 11 3.508 7.068 -0.670 1.00 0.00 O ATOM 152 CB CYS A 11 0.213 6.386 -0.717 1.00 0.00 C ATOM 153 SG CYS A 11 0.344 5.424 -2.244 1.00 0.00 S ATOM 0 H CYS A 11 -0.053 6.377 1.639 1.00 0.00 H new ATOM 0 HA CYS A 11 1.966 5.227 -0.088 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.682 6.093 -0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.110 7.445 -0.952 1.00 0.00 H new ATOM 158 N PRO A 12 2.131 8.463 0.385 1.00 0.00 N ATOM 159 CA PRO A 12 3.031 9.627 0.214 1.00 0.00 C ATOM 160 C PRO A 12 4.193 9.568 1.212 1.00 0.00 C ATOM 161 O PRO A 12 4.977 10.490 1.318 1.00 0.00 O ATOM 162 CB PRO A 12 2.129 10.823 0.497 1.00 0.00 C ATOM 163 CG PRO A 12 1.034 10.296 1.373 1.00 0.00 C ATOM 164 CD PRO A 12 0.901 8.817 1.104 1.00 0.00 C ATOM 0 HA PRO A 12 3.489 9.668 -0.774 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.680 11.622 0.994 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.727 11.240 -0.427 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.266 10.474 2.423 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.096 10.809 1.162 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.806 8.252 2.031 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.015 8.600 0.507 1.00 0.00 H new ATOM 172 N ARG A 13 4.314 8.493 1.941 1.00 0.00 N ATOM 173 CA ARG A 13 5.429 8.381 2.924 1.00 0.00 C ATOM 174 C ARG A 13 6.704 7.909 2.218 1.00 0.00 C ATOM 175 O ARG A 13 6.707 7.660 1.029 1.00 0.00 O ATOM 176 CB ARG A 13 4.959 7.339 3.940 1.00 0.00 C ATOM 177 CG ARG A 13 3.823 7.922 4.782 1.00 0.00 C ATOM 178 CD ARG A 13 4.301 9.202 5.471 1.00 0.00 C ATOM 179 NE ARG A 13 3.491 10.294 4.860 1.00 0.00 N ATOM 180 CZ ARG A 13 3.554 11.505 5.344 1.00 0.00 C ATOM 181 NH1 ARG A 13 3.836 11.689 6.604 1.00 0.00 N ATOM 182 NH2 ARG A 13 3.336 12.530 4.567 1.00 0.00 N ATOM 0 H ARG A 13 3.690 7.688 1.899 1.00 0.00 H new ATOM 0 HA ARG A 13 5.661 9.334 3.399 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.619 6.441 3.425 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.788 7.043 4.583 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.961 8.137 4.150 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.499 7.195 5.527 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.146 9.152 6.549 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.367 9.363 5.309 1.00 0.00 H new ATOM 0 HE ARG A 13 2.887 10.095 4.063 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.007 10.887 7.211 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.885 12.635 6.983 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.116 12.385 3.581 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.385 13.476 4.945 1.00 0.00 H new ATOM 196 N ILE A 14 7.786 7.790 2.937 1.00 0.00 N ATOM 197 CA ILE A 14 9.058 7.340 2.299 1.00 0.00 C ATOM 198 C ILE A 14 8.847 6.027 1.543 1.00 0.00 C ATOM 199 O ILE A 14 7.733 5.590 1.328 1.00 0.00 O ATOM 200 CB ILE A 14 10.044 7.139 3.450 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.439 6.190 4.488 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.344 8.485 4.103 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.296 6.207 5.754 1.00 0.00 C ATOM 0 H ILE A 14 7.846 7.984 3.937 1.00 0.00 H new ATOM 0 HA ILE A 14 9.423 8.067 1.574 1.00 0.00 H new ATOM 0 HB ILE A 14 10.967 6.708 3.063 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.419 6.493 4.723 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.386 5.179 4.085 1.00 0.00 H new ATOM 0 HG21 ILE A 14 11.047 8.343 4.924 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.780 9.158 3.365 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.420 8.917 4.487 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.866 5.532 6.494 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.308 5.883 5.512 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.325 7.218 6.160 1.00 0.00 H new ATOM 215 N VAL A 15 9.914 5.398 1.136 1.00 0.00 N ATOM 216 CA VAL A 15 9.790 4.115 0.387 1.00 0.00 C ATOM 217 C VAL A 15 9.554 2.929 1.332 1.00 0.00 C ATOM 218 O VAL A 15 8.725 2.084 1.054 1.00 0.00 O ATOM 219 CB VAL A 15 11.118 3.944 -0.343 1.00 0.00 C ATOM 220 CG1 VAL A 15 11.193 2.530 -0.920 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.211 4.966 -1.479 1.00 0.00 C ATOM 0 H VAL A 15 10.870 5.718 1.290 1.00 0.00 H new ATOM 0 HA VAL A 15 8.939 4.141 -0.293 1.00 0.00 H new ATOM 0 HB VAL A 15 11.943 4.101 0.352 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.140 2.400 -1.444 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.123 1.803 -0.111 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.369 2.377 -1.617 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.160 4.844 -2.001 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.390 4.809 -2.178 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.150 5.974 -1.068 1.00 0.00 H new ATOM 231 N PRO A 16 10.293 2.882 2.415 1.00 0.00 N ATOM 232 CA PRO A 16 10.139 1.759 3.371 1.00 0.00 C ATOM 233 C PRO A 16 8.809 1.878 4.116 1.00 0.00 C ATOM 234 O PRO A 16 8.425 1.005 4.868 1.00 0.00 O ATOM 235 CB PRO A 16 11.331 1.915 4.311 1.00 0.00 C ATOM 236 CG PRO A 16 11.704 3.359 4.229 1.00 0.00 C ATOM 237 CD PRO A 16 11.312 3.845 2.857 1.00 0.00 C ATOM 0 HA PRO A 16 10.123 0.780 2.892 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.069 1.633 5.331 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.160 1.276 4.006 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.192 3.933 5.001 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.774 3.490 4.392 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.914 4.859 2.892 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.166 3.861 2.180 1.00 0.00 H new ATOM 245 N GLU A 17 8.095 2.948 3.896 1.00 0.00 N ATOM 246 CA GLU A 17 6.778 3.116 4.571 1.00 0.00 C ATOM 247 C GLU A 17 5.675 2.575 3.661 1.00 0.00 C ATOM 248 O GLU A 17 4.584 2.268 4.098 1.00 0.00 O ATOM 249 CB GLU A 17 6.622 4.624 4.775 1.00 0.00 C ATOM 250 CG GLU A 17 6.934 4.979 6.231 1.00 0.00 C ATOM 251 CD GLU A 17 5.679 5.545 6.898 1.00 0.00 C ATOM 252 OE1 GLU A 17 5.336 6.678 6.604 1.00 0.00 O ATOM 253 OE2 GLU A 17 5.083 4.836 7.692 1.00 0.00 O ATOM 0 H GLU A 17 8.367 3.713 3.278 1.00 0.00 H new ATOM 0 HA GLU A 17 6.715 2.579 5.517 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.293 5.163 4.107 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.607 4.932 4.524 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.276 4.094 6.767 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.742 5.709 6.273 1.00 0.00 H new ATOM 260 N ARG A 18 5.963 2.450 2.393 1.00 0.00 N ATOM 261 CA ARG A 18 4.945 1.921 1.441 1.00 0.00 C ATOM 262 C ARG A 18 5.176 0.426 1.212 1.00 0.00 C ATOM 263 O ARG A 18 4.255 -0.365 1.240 1.00 0.00 O ATOM 264 CB ARG A 18 5.167 2.703 0.146 1.00 0.00 C ATOM 265 CG ARG A 18 3.813 3.101 -0.447 1.00 0.00 C ATOM 266 CD ARG A 18 4.025 4.127 -1.562 1.00 0.00 C ATOM 267 NE ARG A 18 4.929 3.454 -2.535 1.00 0.00 N ATOM 268 CZ ARG A 18 5.850 4.141 -3.154 1.00 0.00 C ATOM 269 NH1 ARG A 18 5.561 4.771 -4.260 1.00 0.00 N ATOM 270 NH2 ARG A 18 7.058 4.199 -2.666 1.00 0.00 N ATOM 0 H ARG A 18 6.861 2.692 1.975 1.00 0.00 H new ATOM 0 HA ARG A 18 3.927 2.036 1.813 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.765 3.592 0.344 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.724 2.096 -0.567 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.304 2.221 -0.840 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.173 3.519 0.330 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.080 4.405 -2.028 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.472 5.043 -1.176 1.00 0.00 H new ATOM 0 HE ARG A 18 4.828 2.456 -2.718 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.616 4.726 -4.640 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.281 5.308 -4.744 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.283 3.708 -1.801 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.778 4.736 -3.149 1.00 0.00 H new ATOM 284 N HIS A 19 6.402 0.029 0.992 1.00 0.00 N ATOM 285 CA HIS A 19 6.684 -1.418 0.773 1.00 0.00 C ATOM 286 C HIS A 19 6.251 -2.222 2.002 1.00 0.00 C ATOM 287 O HIS A 19 5.763 -3.329 1.893 1.00 0.00 O ATOM 288 CB HIS A 19 8.200 -1.504 0.588 1.00 0.00 C ATOM 289 CG HIS A 19 8.513 -1.932 -0.818 1.00 0.00 C ATOM 290 ND1 HIS A 19 7.896 -3.020 -1.414 1.00 0.00 N ATOM 291 CD2 HIS A 19 9.379 -1.430 -1.757 1.00 0.00 C ATOM 292 CE1 HIS A 19 8.396 -3.137 -2.659 1.00 0.00 C ATOM 293 NE2 HIS A 19 9.303 -2.192 -2.919 1.00 0.00 N ATOM 0 H HIS A 19 7.216 0.642 0.955 1.00 0.00 H new ATOM 0 HA HIS A 19 6.146 -1.821 -0.085 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.657 -0.536 0.795 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.623 -2.215 1.298 1.00 0.00 H new ATOM 0 HD2 HIS A 19 10.022 -0.574 -1.616 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.100 -3.902 -3.362 1.00 0.00 H new ATOM 0 HE2 HIS A 19 9.827 -2.058 -3.783 1.00 0.00 H new ATOM 301 N GLU A 20 6.428 -1.669 3.170 1.00 0.00 N ATOM 302 CA GLU A 20 6.030 -2.393 4.411 1.00 0.00 C ATOM 303 C GLU A 20 4.507 -2.371 4.569 1.00 0.00 C ATOM 304 O GLU A 20 3.941 -3.134 5.326 1.00 0.00 O ATOM 305 CB GLU A 20 6.699 -1.622 5.549 1.00 0.00 C ATOM 306 CG GLU A 20 7.041 -2.585 6.688 1.00 0.00 C ATOM 307 CD GLU A 20 8.553 -2.812 6.727 1.00 0.00 C ATOM 308 OE1 GLU A 20 9.215 -2.425 5.778 1.00 0.00 O ATOM 309 OE2 GLU A 20 9.024 -3.370 7.705 1.00 0.00 O ATOM 0 H GLU A 20 6.832 -0.744 3.319 1.00 0.00 H new ATOM 0 HA GLU A 20 6.332 -3.440 4.395 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.604 -1.133 5.188 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.035 -0.837 5.910 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.699 -2.176 7.639 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.524 -3.534 6.544 1.00 0.00 H new ATOM 316 N CYS A 21 3.841 -1.499 3.863 1.00 0.00 N ATOM 317 CA CYS A 21 2.356 -1.426 3.973 1.00 0.00 C ATOM 318 C CYS A 21 1.713 -2.688 3.391 1.00 0.00 C ATOM 319 O CYS A 21 0.883 -3.317 4.016 1.00 0.00 O ATOM 320 CB CYS A 21 1.958 -0.200 3.152 1.00 0.00 C ATOM 321 SG CYS A 21 0.155 -0.061 3.124 1.00 0.00 S ATOM 0 H CYS A 21 4.261 -0.833 3.214 1.00 0.00 H new ATOM 0 HA CYS A 21 2.026 -1.352 5.009 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.397 0.699 3.584 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.344 -0.287 2.136 1.00 0.00 H new ATOM 326 N CYS A 22 2.088 -3.063 2.198 1.00 0.00 N ATOM 327 CA CYS A 22 1.491 -4.283 1.580 1.00 0.00 C ATOM 328 C CYS A 22 2.076 -5.539 2.231 1.00 0.00 C ATOM 329 O CYS A 22 1.491 -6.602 2.184 1.00 0.00 O ATOM 330 CB CYS A 22 1.880 -4.213 0.102 1.00 0.00 C ATOM 331 SG CYS A 22 1.130 -2.749 -0.659 1.00 0.00 S ATOM 0 H CYS A 22 2.780 -2.579 1.625 1.00 0.00 H new ATOM 0 HA CYS A 22 0.410 -4.328 1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.965 -4.171 0.003 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.548 -5.114 -0.414 1.00 0.00 H new ATOM 336 N ARG A 23 3.224 -5.423 2.840 1.00 0.00 N ATOM 337 CA ARG A 23 3.845 -6.610 3.497 1.00 0.00 C ATOM 338 C ARG A 23 3.386 -6.708 4.955 1.00 0.00 C ATOM 339 O ARG A 23 3.515 -7.736 5.589 1.00 0.00 O ATOM 340 CB ARG A 23 5.351 -6.358 3.427 1.00 0.00 C ATOM 341 CG ARG A 23 6.001 -7.390 2.504 1.00 0.00 C ATOM 342 CD ARG A 23 7.322 -7.859 3.114 1.00 0.00 C ATOM 343 NE ARG A 23 7.722 -9.042 2.302 1.00 0.00 N ATOM 344 CZ ARG A 23 8.627 -9.868 2.752 1.00 0.00 C ATOM 345 NH1 ARG A 23 8.359 -10.635 3.773 1.00 0.00 N ATOM 346 NH2 ARG A 23 9.800 -9.924 2.183 1.00 0.00 N ATOM 0 H ARG A 23 3.760 -4.558 2.912 1.00 0.00 H new ATOM 0 HA ARG A 23 3.564 -7.545 3.011 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.545 -5.351 3.057 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.787 -6.421 4.424 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.332 -8.239 2.362 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.177 -6.954 1.520 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.078 -7.075 3.069 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.200 -8.124 4.164 1.00 0.00 H new ATOM 0 HE ARG A 23 7.288 -9.207 1.394 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.443 -10.589 4.219 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.066 -11.281 4.125 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.010 -9.322 1.387 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.507 -10.569 2.535 1.00 0.00 H new ATOM 360 N ALA A 24 2.852 -5.644 5.491 1.00 0.00 N ATOM 361 CA ALA A 24 2.386 -5.675 6.908 1.00 0.00 C ATOM 362 C ALA A 24 0.941 -6.174 6.982 1.00 0.00 C ATOM 363 O ALA A 24 0.541 -6.806 7.940 1.00 0.00 O ATOM 364 CB ALA A 24 2.478 -4.224 7.384 1.00 0.00 C ATOM 0 H ALA A 24 2.718 -4.755 5.010 1.00 0.00 H new ATOM 0 HA ALA A 24 2.983 -6.347 7.525 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.151 -4.160 8.422 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.509 -3.880 7.306 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.839 -3.596 6.763 1.00 0.00 H new ATOM 370 N HIS A 25 0.155 -5.894 5.979 1.00 0.00 N ATOM 371 CA HIS A 25 -1.265 -6.352 5.994 1.00 0.00 C ATOM 372 C HIS A 25 -1.403 -7.673 5.231 1.00 0.00 C ATOM 373 O HIS A 25 -2.257 -7.824 4.381 1.00 0.00 O ATOM 374 CB HIS A 25 -2.045 -5.242 5.290 1.00 0.00 C ATOM 375 CG HIS A 25 -2.001 -3.992 6.125 1.00 0.00 C ATOM 376 ND1 HIS A 25 -0.817 -3.319 6.387 1.00 0.00 N ATOM 377 CD2 HIS A 25 -2.987 -3.279 6.762 1.00 0.00 C ATOM 378 CE1 HIS A 25 -1.118 -2.252 7.151 1.00 0.00 C ATOM 379 NE2 HIS A 25 -2.426 -2.181 7.409 1.00 0.00 N ATOM 0 H HIS A 25 0.433 -5.369 5.150 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.632 -6.530 7.005 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.617 -5.050 4.306 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.078 -5.552 5.134 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.037 -3.531 6.761 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -0.390 -1.540 7.511 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -2.911 -1.474 7.962 1.00 0.00 H new ATOM 387 N GLY A 26 -0.569 -8.632 5.531 1.00 0.00 N ATOM 388 CA GLY A 26 -0.653 -9.942 4.827 1.00 0.00 C ATOM 389 C GLY A 26 -0.854 -9.709 3.328 1.00 0.00 C ATOM 390 O GLY A 26 -1.644 -10.374 2.687 1.00 0.00 O ATOM 0 H GLY A 26 0.167 -8.564 6.234 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.258 -10.516 4.997 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.479 -10.529 5.228 1.00 0.00 H new ATOM 394 N ARG A 27 -0.145 -8.772 2.763 1.00 0.00 N ATOM 395 CA ARG A 27 -0.296 -8.499 1.304 1.00 0.00 C ATOM 396 C ARG A 27 1.064 -8.588 0.606 1.00 0.00 C ATOM 397 O ARG A 27 2.075 -8.849 1.226 1.00 0.00 O ATOM 398 CB ARG A 27 -0.849 -7.076 1.222 1.00 0.00 C ATOM 399 CG ARG A 27 -2.115 -7.069 0.365 1.00 0.00 C ATOM 400 CD ARG A 27 -3.181 -7.951 1.019 1.00 0.00 C ATOM 401 NE ARG A 27 -4.472 -7.256 0.756 1.00 0.00 N ATOM 402 CZ ARG A 27 -5.438 -7.320 1.632 1.00 0.00 C ATOM 403 NH1 ARG A 27 -5.438 -8.263 2.533 1.00 0.00 N ATOM 404 NH2 ARG A 27 -6.402 -6.441 1.606 1.00 0.00 N ATOM 0 H ARG A 27 0.533 -8.183 3.247 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.952 -9.219 0.815 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.072 -6.703 2.222 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.102 -6.409 0.792 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.488 -6.050 0.257 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.890 -7.435 -0.637 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.179 -8.954 0.593 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.002 -8.059 2.089 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.601 -6.730 -0.108 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.684 -8.949 2.553 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.192 -8.314 3.218 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.401 -5.704 0.901 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.157 -6.491 2.290 1.00 0.00 H new ATOM 418 N SER A 28 1.095 -8.370 -0.680 1.00 0.00 N ATOM 419 CA SER A 28 2.390 -8.440 -1.416 1.00 0.00 C ATOM 420 C SER A 28 3.136 -7.108 -1.295 1.00 0.00 C ATOM 421 O SER A 28 3.121 -6.470 -0.261 1.00 0.00 O ATOM 422 CB SER A 28 2.004 -8.707 -2.870 1.00 0.00 C ATOM 423 OG SER A 28 0.927 -9.635 -2.906 1.00 0.00 O ATOM 0 H SER A 28 0.281 -8.147 -1.253 1.00 0.00 H new ATOM 0 HA SER A 28 3.050 -9.212 -1.021 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.714 -7.777 -3.358 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.859 -9.102 -3.419 1.00 0.00 H new ATOM 0 HG SER A 28 0.187 -9.257 -3.426 1.00 0.00 H new ATOM 429 N GLY A 29 3.786 -6.684 -2.343 1.00 0.00 N ATOM 430 CA GLY A 29 4.530 -5.393 -2.285 1.00 0.00 C ATOM 431 C GLY A 29 3.585 -4.244 -2.641 1.00 0.00 C ATOM 432 O GLY A 29 2.379 -4.397 -2.642 1.00 0.00 O ATOM 0 H GLY A 29 3.835 -7.174 -3.236 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.942 -5.243 -1.287 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.371 -5.414 -2.978 1.00 0.00 H new ATOM 436 N TYR A 30 4.120 -3.092 -2.944 1.00 0.00 N ATOM 437 CA TYR A 30 3.246 -1.939 -3.300 1.00 0.00 C ATOM 438 C TYR A 30 3.033 -1.889 -4.817 1.00 0.00 C ATOM 439 O TYR A 30 3.968 -1.985 -5.588 1.00 0.00 O ATOM 440 CB TYR A 30 4.003 -0.698 -2.810 1.00 0.00 C ATOM 441 CG TYR A 30 5.098 -0.342 -3.789 1.00 0.00 C ATOM 442 CD1 TYR A 30 6.334 -0.994 -3.726 1.00 0.00 C ATOM 443 CD2 TYR A 30 4.873 0.642 -4.760 1.00 0.00 C ATOM 444 CE1 TYR A 30 7.347 -0.664 -4.635 1.00 0.00 C ATOM 445 CE2 TYR A 30 5.887 0.972 -5.669 1.00 0.00 C ATOM 446 CZ TYR A 30 7.123 0.320 -5.606 1.00 0.00 C ATOM 447 OH TYR A 30 8.121 0.645 -6.501 1.00 0.00 O ATOM 0 H TYR A 30 5.122 -2.900 -2.960 1.00 0.00 H new ATOM 0 HA TYR A 30 2.257 -2.010 -2.847 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.314 0.140 -2.702 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.431 -0.888 -1.826 1.00 0.00 H new ATOM 0 HD1 TYR A 30 6.507 -1.752 -2.976 1.00 0.00 H new ATOM 0 HD2 TYR A 30 3.919 1.146 -4.808 1.00 0.00 H new ATOM 0 HE1 TYR A 30 8.301 -1.168 -4.587 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.714 1.730 -6.419 1.00 0.00 H new ATOM 0 HH TYR A 30 7.801 1.345 -7.108 1.00 0.00 H new ATOM 457 N ALA A 31 1.812 -1.739 -5.250 1.00 0.00 N ATOM 458 CA ALA A 31 1.545 -1.684 -6.717 1.00 0.00 C ATOM 459 C ALA A 31 1.460 -0.237 -7.188 1.00 0.00 C ATOM 460 O ALA A 31 2.233 0.208 -8.013 1.00 0.00 O ATOM 461 CB ALA A 31 0.188 -2.357 -6.911 1.00 0.00 C ATOM 0 H ALA A 31 0.989 -1.652 -4.654 1.00 0.00 H new ATOM 0 HA ALA A 31 2.338 -2.173 -7.284 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.073 -2.352 -7.969 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.238 -3.386 -6.554 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.571 -1.814 -6.348 1.00 0.00 H new ATOM 467 N TYR A 32 0.503 0.490 -6.689 1.00 0.00 N ATOM 468 CA TYR A 32 0.341 1.900 -7.131 1.00 0.00 C ATOM 469 C TYR A 32 -0.817 2.560 -6.379 1.00 0.00 C ATOM 470 O TYR A 32 -1.715 1.898 -5.900 1.00 0.00 O ATOM 471 CB TYR A 32 0.014 1.794 -8.624 1.00 0.00 C ATOM 472 CG TYR A 32 -0.936 0.636 -8.854 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.280 0.750 -8.477 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.475 -0.549 -9.443 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.162 -0.315 -8.690 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.358 -1.615 -9.655 1.00 0.00 C ATOM 477 CZ TYR A 32 -2.701 -1.497 -9.280 1.00 0.00 C ATOM 478 OH TYR A 32 -3.571 -2.548 -9.492 1.00 0.00 O ATOM 0 H TYR A 32 -0.173 0.170 -5.995 1.00 0.00 H new ATOM 0 HA TYR A 32 1.228 2.504 -6.940 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.436 2.722 -8.975 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.929 1.647 -9.198 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.636 1.662 -8.021 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.561 -0.640 -9.733 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.198 -0.225 -8.399 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.002 -2.529 -10.108 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.090 -3.292 -9.911 1.00 0.00 H new ATOM 488 N CYS A 33 -0.807 3.860 -6.276 1.00 0.00 N ATOM 489 CA CYS A 33 -1.913 4.555 -5.561 1.00 0.00 C ATOM 490 C CYS A 33 -2.931 5.090 -6.571 1.00 0.00 C ATOM 491 O CYS A 33 -2.644 5.982 -7.345 1.00 0.00 O ATOM 492 CB CYS A 33 -1.241 5.705 -4.812 1.00 0.00 C ATOM 493 SG CYS A 33 -1.515 5.507 -3.034 1.00 0.00 S ATOM 0 H CYS A 33 -0.083 4.470 -6.655 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.452 3.893 -4.884 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.173 5.718 -5.027 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.646 6.659 -5.149 1.00 0.00 H new ATOM 498 N SER A 34 -4.116 4.548 -6.570 1.00 0.00 N ATOM 499 CA SER A 34 -5.153 5.018 -7.534 1.00 0.00 C ATOM 500 C SER A 34 -6.345 5.621 -6.781 1.00 0.00 C ATOM 501 O SER A 34 -6.833 5.060 -5.821 1.00 0.00 O ATOM 502 CB SER A 34 -5.571 3.764 -8.304 1.00 0.00 C ATOM 503 OG SER A 34 -6.971 3.557 -8.151 1.00 0.00 O ATOM 0 H SER A 34 -4.413 3.800 -5.944 1.00 0.00 H new ATOM 0 HA SER A 34 -4.780 5.796 -8.199 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.322 3.873 -9.360 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.022 2.898 -7.935 1.00 0.00 H new ATOM 0 HG SER A 34 -7.127 2.716 -7.673 1.00 0.00 H new ATOM 509 N GLY A 35 -6.815 6.760 -7.215 1.00 0.00 N ATOM 510 CA GLY A 35 -7.975 7.398 -6.529 1.00 0.00 C ATOM 511 C GLY A 35 -7.701 7.490 -5.027 1.00 0.00 C ATOM 512 O GLY A 35 -6.566 7.548 -4.596 1.00 0.00 O ATOM 0 H GLY A 35 -6.446 7.275 -8.014 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.149 8.393 -6.938 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.880 6.817 -6.708 1.00 0.00 H new ATOM 516 N GLY A 36 -8.731 7.501 -4.226 1.00 0.00 N ATOM 517 CA GLY A 36 -8.530 7.589 -2.751 1.00 0.00 C ATOM 518 C GLY A 36 -8.286 6.189 -2.183 1.00 0.00 C ATOM 519 O GLY A 36 -8.828 5.820 -1.160 1.00 0.00 O ATOM 0 H GLY A 36 -9.704 7.453 -4.529 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.682 8.236 -2.527 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -9.406 8.036 -2.280 1.00 0.00 H new ATOM 523 N GLY A 37 -7.472 5.406 -2.838 1.00 0.00 N ATOM 524 CA GLY A 37 -7.193 4.033 -2.335 1.00 0.00 C ATOM 525 C GLY A 37 -5.970 3.466 -3.055 1.00 0.00 C ATOM 526 O GLY A 37 -5.804 3.640 -4.247 1.00 0.00 O ATOM 0 H GLY A 37 -6.989 5.659 -3.700 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.017 4.057 -1.260 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.057 3.390 -2.502 1.00 0.00 H new ATOM 530 N MET A 38 -5.109 2.792 -2.344 1.00 0.00 N ATOM 531 CA MET A 38 -3.897 2.217 -2.991 1.00 0.00 C ATOM 532 C MET A 38 -4.093 0.720 -3.239 1.00 0.00 C ATOM 533 O MET A 38 -5.010 0.109 -2.725 1.00 0.00 O ATOM 534 CB MET A 38 -2.764 2.452 -1.992 1.00 0.00 C ATOM 535 CG MET A 38 -1.512 1.703 -2.453 1.00 0.00 C ATOM 536 SD MET A 38 -0.059 2.364 -1.599 1.00 0.00 S ATOM 537 CE MET A 38 1.037 2.442 -3.037 1.00 0.00 C ATOM 0 H MET A 38 -5.192 2.615 -1.343 1.00 0.00 H new ATOM 0 HA MET A 38 -3.687 2.675 -3.958 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.553 3.518 -1.910 1.00 0.00 H new ATOM 0 HB3 MET A 38 -3.062 2.109 -1.001 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.616 0.638 -2.244 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.391 1.806 -3.531 1.00 0.00 H new ATOM 0 HE1 MET A 38 2.025 2.780 -2.724 1.00 0.00 H new ATOM 0 HE2 MET A 38 1.117 1.453 -3.487 1.00 0.00 H new ATOM 0 HE3 MET A 38 0.630 3.141 -3.767 1.00 0.00 H new ATOM 547 N TYR A 39 -3.238 0.124 -4.021 1.00 0.00 N ATOM 548 CA TYR A 39 -3.374 -1.332 -4.301 1.00 0.00 C ATOM 549 C TYR A 39 -2.008 -2.009 -4.218 1.00 0.00 C ATOM 550 O TYR A 39 -0.995 -1.421 -4.540 1.00 0.00 O ATOM 551 CB TYR A 39 -3.927 -1.408 -5.723 1.00 0.00 C ATOM 552 CG TYR A 39 -5.242 -0.672 -5.785 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.260 0.717 -5.956 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.443 -1.379 -5.666 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.482 1.398 -6.010 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.665 -0.699 -5.721 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.685 0.690 -5.892 1.00 0.00 C ATOM 558 OH TYR A 39 -8.889 1.362 -5.946 1.00 0.00 O ATOM 0 H TYR A 39 -2.450 0.582 -4.479 1.00 0.00 H new ATOM 0 HA TYR A 39 -4.023 -1.836 -3.585 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.218 -0.970 -6.425 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.065 -2.448 -6.017 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.332 1.263 -6.046 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.427 -2.450 -5.532 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.497 2.470 -6.143 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.592 -1.246 -5.632 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.625 0.722 -5.849 1.00 0.00 H new ATOM 568 N CYS A 40 -1.969 -3.240 -3.790 1.00 0.00 N ATOM 569 CA CYS A 40 -0.658 -3.947 -3.691 1.00 0.00 C ATOM 570 C CYS A 40 -0.555 -5.021 -4.777 1.00 0.00 C ATOM 571 O CYS A 40 -1.533 -5.378 -5.404 1.00 0.00 O ATOM 572 CB CYS A 40 -0.643 -4.586 -2.300 1.00 0.00 C ATOM 573 SG CYS A 40 -0.780 -3.297 -1.035 1.00 0.00 S ATOM 0 H CYS A 40 -2.782 -3.786 -3.506 1.00 0.00 H new ATOM 0 HA CYS A 40 0.184 -3.269 -3.831 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.468 -5.292 -2.205 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.278 -5.151 -2.159 1.00 0.00 H new ATOM 578 N ASN A 41 0.620 -5.538 -5.007 1.00 0.00 N ATOM 579 CA ASN A 41 0.779 -6.586 -6.056 1.00 0.00 C ATOM 580 C ASN A 41 0.010 -7.850 -5.660 1.00 0.00 C ATOM 581 O ASN A 41 0.154 -8.847 -6.348 1.00 0.00 O ATOM 582 CB ASN A 41 2.281 -6.868 -6.111 1.00 0.00 C ATOM 583 CG ASN A 41 2.943 -5.908 -7.103 1.00 0.00 C ATOM 584 OD1 ASN A 41 2.569 -5.856 -8.258 1.00 0.00 O ATOM 585 ND2 ASN A 41 3.918 -5.142 -6.698 1.00 0.00 N ATOM 586 OXT ASN A 41 -0.710 -7.799 -4.677 1.00 0.00 O ATOM 0 H ASN A 41 1.476 -5.281 -4.515 1.00 0.00 H new ATOM 0 HA ASN A 41 0.389 -6.266 -7.022 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.721 -6.746 -5.121 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.458 -7.900 -6.414 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.367 -4.499 -7.351 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.232 -5.186 -5.728 1.00 0.00 H new TER 593 ASN A 41