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+ -119:sc= 0.11 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.022) USER MOD Single : A 19 HIS : no HD1:sc= -4.32! K(o=-4.3!,f=-3.4) USER MOD Single : A 25 HIS : no HD1:sc= -10! K(o=-10!,f=-5) USER MOD Single : A 28 SER OG : rot -153:sc= 0.885 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 -101:sc= 0.45 USER MOD Single : A 38 MET CE :methyl 164:sc= -2.95! (180deg=-3.14!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.0731 X(o=-0.073,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.389 -8.191 -8.150 1.00 0.00 N ATOM 2 CA ALA A 1 -3.912 -7.112 -7.237 1.00 0.00 C ATOM 3 C ALA A 1 -4.794 -7.047 -5.988 1.00 0.00 C ATOM 4 O ALA A 1 -5.737 -7.801 -5.841 1.00 0.00 O ATOM 5 CB ALA A 1 -4.037 -5.823 -8.049 1.00 0.00 C ATOM 0 H1 ALA A 1 -3.636 -8.898 -8.275 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.228 -8.648 -7.739 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.636 -7.781 -9.073 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.891 -7.282 -6.895 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.704 -4.979 -7.445 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.419 -5.895 -8.944 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.077 -5.674 -8.338 1.00 0.00 H new ATOM 13 N VAL A 2 -4.497 -6.152 -5.085 1.00 0.00 N ATOM 14 CA VAL A 2 -5.320 -6.039 -3.848 1.00 0.00 C ATOM 15 C VAL A 2 -5.435 -4.573 -3.419 1.00 0.00 C ATOM 16 O VAL A 2 -5.139 -3.671 -4.176 1.00 0.00 O ATOM 17 CB VAL A 2 -4.568 -6.850 -2.794 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.558 -8.324 -3.198 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.130 -6.341 -2.690 1.00 0.00 C ATOM 0 H VAL A 2 -3.720 -5.494 -5.151 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.336 -6.406 -3.994 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.063 -6.740 -1.829 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.022 -8.904 -2.447 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.583 -8.688 -3.273 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.062 -8.434 -4.163 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.593 -6.919 -1.938 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.634 -6.451 -3.655 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.136 -5.289 -2.403 1.00 0.00 H new ATOM 29 N ARG A 3 -5.871 -4.333 -2.212 1.00 0.00 N ATOM 30 CA ARG A 3 -6.022 -2.934 -1.732 1.00 0.00 C ATOM 31 C ARG A 3 -5.752 -2.860 -0.226 1.00 0.00 C ATOM 32 O ARG A 3 -6.408 -3.503 0.569 1.00 0.00 O ATOM 33 CB ARG A 3 -7.481 -2.594 -2.056 1.00 0.00 C ATOM 34 CG ARG A 3 -8.050 -1.586 -1.046 1.00 0.00 C ATOM 35 CD ARG A 3 -7.148 -0.351 -0.967 1.00 0.00 C ATOM 36 NE ARG A 3 -7.595 0.366 0.262 1.00 0.00 N ATOM 37 CZ ARG A 3 -8.296 1.464 0.161 1.00 0.00 C ATOM 38 NH1 ARG A 3 -9.189 1.582 -0.783 1.00 0.00 N ATOM 39 NH2 ARG A 3 -8.105 2.440 1.006 1.00 0.00 N ATOM 0 H ARG A 3 -6.130 -5.051 -1.536 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.323 -2.239 -2.197 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.547 -2.182 -3.063 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.081 -3.504 -2.044 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.057 -1.292 -1.342 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.130 -2.050 -0.063 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.097 -0.632 -0.901 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.256 0.276 -1.852 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.353 -0.001 1.182 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.339 0.817 -1.441 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.737 2.439 -0.863 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.409 2.346 1.745 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.652 3.297 0.927 1.00 0.00 H new ATOM 53 N ILE A 4 -4.789 -2.070 0.167 1.00 0.00 N ATOM 54 CA ILE A 4 -4.469 -1.941 1.616 1.00 0.00 C ATOM 55 C ILE A 4 -5.064 -0.639 2.164 1.00 0.00 C ATOM 56 O ILE A 4 -5.319 0.294 1.429 1.00 0.00 O ATOM 57 CB ILE A 4 -2.944 -1.912 1.678 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.396 -3.294 1.316 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.496 -1.544 3.094 1.00 0.00 C ATOM 60 CD1 ILE A 4 -2.857 -4.314 2.358 1.00 0.00 C ATOM 0 H ILE A 4 -4.209 -1.507 -0.456 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.881 -2.754 2.214 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.566 -1.171 0.974 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.744 -3.587 0.326 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.307 -3.266 1.276 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.407 -1.524 3.137 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.888 -0.561 3.356 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.873 -2.285 3.799 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.467 -5.299 2.101 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.487 -4.023 3.341 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.946 -4.349 2.376 1.00 0.00 H new ATOM 72 N GLY A 5 -5.302 -0.575 3.445 1.00 0.00 N ATOM 73 CA GLY A 5 -5.901 0.659 4.031 1.00 0.00 C ATOM 74 C GLY A 5 -4.848 1.764 4.171 1.00 0.00 C ATOM 75 O GLY A 5 -4.935 2.785 3.520 1.00 0.00 O ATOM 0 H GLY A 5 -5.108 -1.323 4.111 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.718 1.007 3.399 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.328 0.432 5.008 1.00 0.00 H new ATOM 79 N PRO A 6 -3.893 1.533 5.036 1.00 0.00 N ATOM 80 CA PRO A 6 -2.825 2.537 5.278 1.00 0.00 C ATOM 81 C PRO A 6 -1.783 2.573 4.159 1.00 0.00 C ATOM 82 O PRO A 6 -0.689 3.059 4.352 1.00 0.00 O ATOM 83 CB PRO A 6 -2.186 2.080 6.578 1.00 0.00 C ATOM 84 CG PRO A 6 -2.477 0.612 6.672 1.00 0.00 C ATOM 85 CD PRO A 6 -3.721 0.335 5.861 1.00 0.00 C ATOM 0 HA PRO A 6 -3.231 3.548 5.319 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.112 2.268 6.575 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.601 2.618 7.430 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.636 0.031 6.293 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.625 0.318 7.711 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.604 -0.557 5.246 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.585 0.168 6.504 1.00 0.00 H new ATOM 93 N CYS A 7 -2.102 2.101 2.992 1.00 0.00 N ATOM 94 CA CYS A 7 -1.107 2.162 1.889 1.00 0.00 C ATOM 95 C CYS A 7 -1.373 3.428 1.084 1.00 0.00 C ATOM 96 O CYS A 7 -0.478 4.033 0.529 1.00 0.00 O ATOM 97 CB CYS A 7 -1.348 0.905 1.064 1.00 0.00 C ATOM 98 SG CYS A 7 0.089 0.583 0.012 1.00 0.00 S ATOM 0 H CYS A 7 -2.999 1.679 2.753 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.072 2.199 2.228 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.527 0.055 1.722 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.241 1.026 0.450 1.00 0.00 H new ATOM 103 N ASP A 8 -2.605 3.861 1.069 1.00 0.00 N ATOM 104 CA ASP A 8 -2.943 5.122 0.363 1.00 0.00 C ATOM 105 C ASP A 8 -2.696 6.272 1.338 1.00 0.00 C ATOM 106 O ASP A 8 -2.439 7.396 0.954 1.00 0.00 O ATOM 107 CB ASP A 8 -4.428 5.009 0.016 1.00 0.00 C ATOM 108 CG ASP A 8 -4.986 6.397 -0.302 1.00 0.00 C ATOM 109 OD1 ASP A 8 -4.222 7.231 -0.759 1.00 0.00 O ATOM 110 OD2 ASP A 8 -6.169 6.603 -0.085 1.00 0.00 O ATOM 0 H ASP A 8 -3.392 3.392 1.518 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.353 5.295 -0.537 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.563 4.347 -0.839 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.974 4.568 0.850 1.00 0.00 H new ATOM 115 N GLN A 9 -2.747 5.972 2.612 1.00 0.00 N ATOM 116 CA GLN A 9 -2.493 7.010 3.648 1.00 0.00 C ATOM 117 C GLN A 9 -0.984 7.153 3.846 1.00 0.00 C ATOM 118 O GLN A 9 -0.455 8.245 3.894 1.00 0.00 O ATOM 119 CB GLN A 9 -3.159 6.479 4.918 1.00 0.00 C ATOM 120 CG GLN A 9 -2.837 7.409 6.091 1.00 0.00 C ATOM 121 CD GLN A 9 -4.107 7.662 6.904 1.00 0.00 C ATOM 122 OE1 GLN A 9 -4.363 8.774 7.323 1.00 0.00 O ATOM 123 NE2 GLN A 9 -4.919 6.670 7.147 1.00 0.00 N ATOM 0 H GLN A 9 -2.956 5.043 2.978 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.885 7.990 3.376 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.238 6.415 4.776 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.806 5.470 5.132 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.070 6.962 6.724 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.435 8.352 5.721 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.704 5.737 6.795 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.769 6.828 7.689 1.00 0.00 H new ATOM 132 N VAL A 10 -0.279 6.052 3.946 1.00 0.00 N ATOM 133 CA VAL A 10 1.201 6.141 4.120 1.00 0.00 C ATOM 134 C VAL A 10 1.879 6.128 2.743 1.00 0.00 C ATOM 135 O VAL A 10 3.074 5.941 2.622 1.00 0.00 O ATOM 136 CB VAL A 10 1.583 4.898 4.931 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.749 3.696 3.996 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.902 5.155 5.663 1.00 0.00 C ATOM 0 H VAL A 10 -0.661 5.107 3.915 1.00 0.00 H new ATOM 0 HA VAL A 10 1.514 7.056 4.624 1.00 0.00 H new ATOM 0 HB VAL A 10 0.795 4.686 5.654 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.021 2.816 4.579 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.811 3.509 3.473 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.534 3.906 3.269 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.176 4.272 6.241 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.685 5.370 4.936 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.786 6.006 6.334 1.00 0.00 H new ATOM 148 N CYS A 11 1.110 6.319 1.707 1.00 0.00 N ATOM 149 CA CYS A 11 1.672 6.316 0.325 1.00 0.00 C ATOM 150 C CYS A 11 2.653 7.481 0.113 1.00 0.00 C ATOM 151 O CYS A 11 3.686 7.303 -0.501 1.00 0.00 O ATOM 152 CB CYS A 11 0.453 6.483 -0.583 1.00 0.00 C ATOM 153 SG CYS A 11 0.729 5.611 -2.145 1.00 0.00 S ATOM 0 H CYS A 11 0.104 6.479 1.759 1.00 0.00 H new ATOM 0 HA CYS A 11 2.234 5.405 0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.436 6.091 -0.089 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.272 7.541 -0.773 1.00 0.00 H new ATOM 158 N PRO A 12 2.301 8.641 0.612 1.00 0.00 N ATOM 159 CA PRO A 12 3.177 9.826 0.441 1.00 0.00 C ATOM 160 C PRO A 12 4.397 9.745 1.365 1.00 0.00 C ATOM 161 O PRO A 12 5.207 10.650 1.415 1.00 0.00 O ATOM 162 CB PRO A 12 2.278 10.998 0.818 1.00 0.00 C ATOM 163 CG PRO A 12 1.234 10.421 1.720 1.00 0.00 C ATOM 164 CD PRO A 12 1.082 8.962 1.366 1.00 0.00 C ATOM 0 HA PRO A 12 3.579 9.913 -0.569 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.844 11.781 1.322 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.828 11.449 -0.066 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.525 10.533 2.764 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.287 10.946 1.595 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.993 8.344 2.259 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.187 8.789 0.768 1.00 0.00 H new ATOM 172 N ARG A 13 4.544 8.670 2.089 1.00 0.00 N ATOM 173 CA ARG A 13 5.721 8.541 2.996 1.00 0.00 C ATOM 174 C ARG A 13 6.924 8.008 2.212 1.00 0.00 C ATOM 175 O ARG A 13 6.831 7.726 1.034 1.00 0.00 O ATOM 176 CB ARG A 13 5.291 7.544 4.072 1.00 0.00 C ATOM 177 CG ARG A 13 4.196 8.169 4.938 1.00 0.00 C ATOM 178 CD ARG A 13 4.676 8.256 6.389 1.00 0.00 C ATOM 179 NE ARG A 13 4.482 9.681 6.774 1.00 0.00 N ATOM 180 CZ ARG A 13 3.603 9.997 7.686 1.00 0.00 C ATOM 181 NH1 ARG A 13 2.333 9.787 7.470 1.00 0.00 N ATOM 182 NH2 ARG A 13 3.994 10.523 8.815 1.00 0.00 N ATOM 0 H ARG A 13 3.903 7.877 2.093 1.00 0.00 H new ATOM 0 HA ARG A 13 6.019 9.495 3.431 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.924 6.628 3.609 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.146 7.269 4.690 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.947 9.163 4.566 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.287 7.571 4.880 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.103 7.591 7.035 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.722 7.962 6.477 1.00 0.00 H new ATOM 0 HE ARG A 13 5.036 10.410 6.325 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.027 9.376 6.588 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.647 10.034 8.183 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.986 10.687 8.985 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.307 10.770 9.528 1.00 0.00 H new ATOM 196 N ILE A 14 8.055 7.876 2.850 1.00 0.00 N ATOM 197 CA ILE A 14 9.261 7.369 2.131 1.00 0.00 C ATOM 198 C ILE A 14 8.960 6.036 1.441 1.00 0.00 C ATOM 199 O ILE A 14 7.821 5.635 1.305 1.00 0.00 O ATOM 200 CB ILE A 14 10.327 7.178 3.209 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.787 6.267 4.314 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.700 8.534 3.804 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.784 6.227 5.474 1.00 0.00 C ATOM 0 H ILE A 14 8.197 8.096 3.836 1.00 0.00 H new ATOM 0 HA ILE A 14 9.585 8.061 1.354 1.00 0.00 H new ATOM 0 HB ILE A 14 11.210 6.720 2.764 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.821 6.633 4.663 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.625 5.262 3.925 1.00 0.00 H new ATOM 0 HG21 ILE A 14 11.460 8.397 4.573 1.00 0.00 H new ATOM 0 HG22 ILE A 14 11.091 9.181 3.019 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.816 8.993 4.246 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.400 5.578 6.261 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.740 5.841 5.119 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.923 7.233 5.869 1.00 0.00 H new ATOM 215 N VAL A 15 9.980 5.352 1.002 1.00 0.00 N ATOM 216 CA VAL A 15 9.769 4.046 0.313 1.00 0.00 C ATOM 217 C VAL A 15 9.473 2.921 1.316 1.00 0.00 C ATOM 218 O VAL A 15 8.577 2.132 1.095 1.00 0.00 O ATOM 219 CB VAL A 15 11.075 3.761 -0.423 1.00 0.00 C ATOM 220 CG1 VAL A 15 11.067 2.311 -0.910 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.202 4.703 -1.623 1.00 0.00 C ATOM 0 H VAL A 15 10.954 5.641 1.091 1.00 0.00 H new ATOM 0 HA VAL A 15 8.913 4.092 -0.360 1.00 0.00 H new ATOM 0 HB VAL A 15 11.918 3.919 0.249 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.997 2.099 -1.437 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.973 1.641 -0.056 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.225 2.158 -1.585 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.135 4.499 -2.148 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.362 4.545 -2.300 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.199 5.736 -1.276 1.00 0.00 H new ATOM 231 N PRO A 16 10.237 2.863 2.382 1.00 0.00 N ATOM 232 CA PRO A 16 10.025 1.794 3.388 1.00 0.00 C ATOM 233 C PRO A 16 8.698 2.011 4.114 1.00 0.00 C ATOM 234 O PRO A 16 8.224 1.156 4.835 1.00 0.00 O ATOM 235 CB PRO A 16 11.218 1.936 4.330 1.00 0.00 C ATOM 236 CG PRO A 16 11.659 3.354 4.177 1.00 0.00 C ATOM 237 CD PRO A 16 11.339 3.760 2.762 1.00 0.00 C ATOM 0 HA PRO A 16 9.967 0.795 2.956 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.936 1.718 5.360 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.016 1.243 4.065 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.144 3.998 4.890 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.727 3.450 4.375 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.041 4.807 2.704 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.200 3.636 2.106 1.00 0.00 H new ATOM 245 N GLU A 17 8.084 3.143 3.909 1.00 0.00 N ATOM 246 CA GLU A 17 6.776 3.411 4.562 1.00 0.00 C ATOM 247 C GLU A 17 5.651 2.963 3.629 1.00 0.00 C ATOM 248 O GLU A 17 4.530 2.741 4.044 1.00 0.00 O ATOM 249 CB GLU A 17 6.738 4.925 4.768 1.00 0.00 C ATOM 250 CG GLU A 17 7.176 5.259 6.195 1.00 0.00 C ATOM 251 CD GLU A 17 6.042 4.933 7.169 1.00 0.00 C ATOM 252 OE1 GLU A 17 5.007 5.569 7.075 1.00 0.00 O ATOM 253 OE2 GLU A 17 6.230 4.052 7.992 1.00 0.00 O ATOM 0 H GLU A 17 8.434 3.895 3.315 1.00 0.00 H new ATOM 0 HA GLU A 17 6.653 2.878 5.505 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.395 5.417 4.051 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.731 5.302 4.588 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.068 4.689 6.455 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.440 6.314 6.268 1.00 0.00 H new ATOM 260 N ARG A 18 5.952 2.821 2.365 1.00 0.00 N ATOM 261 CA ARG A 18 4.921 2.380 1.387 1.00 0.00 C ATOM 262 C ARG A 18 4.945 0.855 1.262 1.00 0.00 C ATOM 263 O ARG A 18 3.918 0.205 1.270 1.00 0.00 O ATOM 264 CB ARG A 18 5.333 3.029 0.066 1.00 0.00 C ATOM 265 CG ARG A 18 4.891 4.494 0.054 1.00 0.00 C ATOM 266 CD ARG A 18 5.574 5.222 -1.107 1.00 0.00 C ATOM 267 NE ARG A 18 4.858 4.758 -2.326 1.00 0.00 N ATOM 268 CZ ARG A 18 5.040 5.371 -3.464 1.00 0.00 C ATOM 269 NH1 ARG A 18 4.924 6.668 -3.531 1.00 0.00 N ATOM 270 NH2 ARG A 18 5.340 4.686 -4.533 1.00 0.00 N ATOM 0 H ARG A 18 6.876 2.994 1.968 1.00 0.00 H new ATOM 0 HA ARG A 18 3.912 2.664 1.685 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.414 2.964 -0.062 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.881 2.495 -0.770 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.808 4.558 -0.049 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.150 4.971 0.999 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.500 6.303 -0.993 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.635 4.979 -1.156 1.00 0.00 H new ATOM 0 HE ARG A 18 4.225 3.960 -2.272 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.691 7.203 -2.694 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.066 7.147 -4.420 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.432 3.672 -4.479 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.482 5.165 -5.422 1.00 0.00 H new ATOM 284 N HIS A 19 6.112 0.281 1.148 1.00 0.00 N ATOM 285 CA HIS A 19 6.207 -1.203 1.025 1.00 0.00 C ATOM 286 C HIS A 19 5.702 -1.874 2.305 1.00 0.00 C ATOM 287 O HIS A 19 5.378 -3.045 2.319 1.00 0.00 O ATOM 288 CB HIS A 19 7.696 -1.484 0.835 1.00 0.00 C ATOM 289 CG HIS A 19 7.934 -2.048 -0.537 1.00 0.00 C ATOM 290 ND1 HIS A 19 7.101 -3.004 -1.099 1.00 0.00 N ATOM 291 CD2 HIS A 19 8.908 -1.803 -1.472 1.00 0.00 C ATOM 292 CE1 HIS A 19 7.587 -3.298 -2.319 1.00 0.00 C ATOM 293 NE2 HIS A 19 8.688 -2.593 -2.596 1.00 0.00 N ATOM 0 H HIS A 19 7.004 0.775 1.135 1.00 0.00 H new ATOM 0 HA HIS A 19 5.605 -1.589 0.202 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.269 -0.566 0.966 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.043 -2.187 1.593 1.00 0.00 H new ATOM 0 HD2 HIS A 19 9.722 -1.103 -1.353 1.00 0.00 H new ATOM 0 HE1 HIS A 19 7.142 -4.016 -2.992 1.00 0.00 H new ATOM 0 HE2 HIS A 19 9.247 -2.627 -3.448 1.00 0.00 H new ATOM 301 N GLU A 20 5.642 -1.142 3.384 1.00 0.00 N ATOM 302 CA GLU A 20 5.170 -1.739 4.667 1.00 0.00 C ATOM 303 C GLU A 20 3.640 -1.810 4.701 1.00 0.00 C ATOM 304 O GLU A 20 3.063 -2.474 5.537 1.00 0.00 O ATOM 305 CB GLU A 20 5.686 -0.794 5.752 1.00 0.00 C ATOM 306 CG GLU A 20 5.792 -1.547 7.078 1.00 0.00 C ATOM 307 CD GLU A 20 7.239 -1.994 7.298 1.00 0.00 C ATOM 308 OE1 GLU A 20 8.130 -1.211 7.009 1.00 0.00 O ATOM 309 OE2 GLU A 20 7.432 -3.110 7.749 1.00 0.00 O ATOM 0 H GLU A 20 5.899 -0.156 3.433 1.00 0.00 H new ATOM 0 HA GLU A 20 5.532 -2.758 4.801 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.661 -0.396 5.469 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.013 0.057 5.858 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.469 -0.906 7.899 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.130 -2.413 7.070 1.00 0.00 H new ATOM 316 N CYS A 21 2.978 -1.133 3.805 1.00 0.00 N ATOM 317 CA CYS A 21 1.487 -1.168 3.799 1.00 0.00 C ATOM 318 C CYS A 21 0.990 -2.550 3.363 1.00 0.00 C ATOM 319 O CYS A 21 0.014 -3.062 3.876 1.00 0.00 O ATOM 320 CB CYS A 21 1.070 -0.082 2.799 1.00 0.00 C ATOM 321 SG CYS A 21 1.226 -0.688 1.097 1.00 0.00 S ATOM 0 H CYS A 21 3.403 -0.558 3.078 1.00 0.00 H new ATOM 0 HA CYS A 21 1.060 -0.987 4.786 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.040 0.220 2.990 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.692 0.803 2.934 1.00 0.00 H new ATOM 326 N CYS A 22 1.656 -3.156 2.421 1.00 0.00 N ATOM 327 CA CYS A 22 1.225 -4.504 1.951 1.00 0.00 C ATOM 328 C CYS A 22 1.797 -5.595 2.863 1.00 0.00 C ATOM 329 O CYS A 22 1.099 -6.500 3.275 1.00 0.00 O ATOM 330 CB CYS A 22 1.794 -4.635 0.537 1.00 0.00 C ATOM 331 SG CYS A 22 0.633 -3.913 -0.649 1.00 0.00 S ATOM 0 H CYS A 22 2.481 -2.777 1.955 1.00 0.00 H new ATOM 0 HA CYS A 22 0.141 -4.616 1.966 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.758 -4.130 0.473 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.968 -5.684 0.299 1.00 0.00 H new ATOM 336 N ARG A 23 3.062 -5.519 3.178 1.00 0.00 N ATOM 337 CA ARG A 23 3.676 -6.554 4.060 1.00 0.00 C ATOM 338 C ARG A 23 3.072 -6.487 5.465 1.00 0.00 C ATOM 339 O ARG A 23 2.991 -7.477 6.164 1.00 0.00 O ATOM 340 CB ARG A 23 5.165 -6.208 4.098 1.00 0.00 C ATOM 341 CG ARG A 23 5.913 -7.051 3.063 1.00 0.00 C ATOM 342 CD ARG A 23 7.016 -7.853 3.756 1.00 0.00 C ATOM 343 NE ARG A 23 7.925 -8.287 2.659 1.00 0.00 N ATOM 344 CZ ARG A 23 8.662 -9.354 2.805 1.00 0.00 C ATOM 345 NH1 ARG A 23 8.153 -10.429 3.343 1.00 0.00 N ATOM 346 NH2 ARG A 23 9.906 -9.347 2.414 1.00 0.00 N ATOM 0 H ARG A 23 3.697 -4.785 2.863 1.00 0.00 H new ATOM 0 HA ARG A 23 3.500 -7.565 3.691 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.308 -5.148 3.890 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.567 -6.395 5.094 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.221 -7.725 2.559 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.344 -6.407 2.297 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.545 -7.244 4.489 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.605 -8.710 4.290 1.00 0.00 H new ATOM 0 HE ARG A 23 7.972 -7.750 1.793 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.180 -10.435 3.649 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.728 -11.263 3.457 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.304 -8.507 1.994 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.481 -10.181 2.529 1.00 0.00 H new ATOM 360 N ALA A 24 2.649 -5.325 5.888 1.00 0.00 N ATOM 361 CA ALA A 24 2.054 -5.198 7.250 1.00 0.00 C ATOM 362 C ALA A 24 0.679 -5.873 7.295 1.00 0.00 C ATOM 363 O ALA A 24 0.321 -6.510 8.265 1.00 0.00 O ATOM 364 CB ALA A 24 1.919 -3.693 7.484 1.00 0.00 C ATOM 0 H ALA A 24 2.690 -4.460 5.350 1.00 0.00 H new ATOM 0 HA ALA A 24 2.667 -5.677 8.013 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.487 -3.515 8.469 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.903 -3.227 7.430 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.271 -3.263 6.720 1.00 0.00 H new ATOM 370 N HIS A 25 -0.096 -5.732 6.254 1.00 0.00 N ATOM 371 CA HIS A 25 -1.446 -6.362 6.241 1.00 0.00 C ATOM 372 C HIS A 25 -1.408 -7.679 5.462 1.00 0.00 C ATOM 373 O HIS A 25 -2.364 -8.055 4.810 1.00 0.00 O ATOM 374 CB HIS A 25 -2.347 -5.345 5.538 1.00 0.00 C ATOM 375 CG HIS A 25 -2.368 -4.065 6.329 1.00 0.00 C ATOM 376 ND1 HIS A 25 -3.494 -3.259 6.403 1.00 0.00 N ATOM 377 CD2 HIS A 25 -1.409 -3.439 7.089 1.00 0.00 C ATOM 378 CE1 HIS A 25 -3.188 -2.205 7.180 1.00 0.00 C ATOM 379 NE2 HIS A 25 -1.929 -2.265 7.624 1.00 0.00 N ATOM 0 H HIS A 25 0.147 -5.208 5.413 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.803 -6.599 7.243 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.982 -5.156 4.529 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.357 -5.743 5.442 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.405 -3.803 7.247 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -3.876 -1.407 7.416 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -1.452 -1.594 8.226 1.00 0.00 H new ATOM 387 N GLY A 26 -0.312 -8.383 5.524 1.00 0.00 N ATOM 388 CA GLY A 26 -0.211 -9.675 4.789 1.00 0.00 C ATOM 389 C GLY A 26 -0.639 -9.472 3.334 1.00 0.00 C ATOM 390 O GLY A 26 -1.730 -9.836 2.941 1.00 0.00 O ATOM 0 H GLY A 26 0.519 -8.119 6.053 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.812 -10.049 4.829 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.843 -10.425 5.263 1.00 0.00 H new ATOM 394 N ARG A 27 0.211 -8.895 2.531 1.00 0.00 N ATOM 395 CA ARG A 27 -0.147 -8.671 1.101 1.00 0.00 C ATOM 396 C ARG A 27 1.070 -8.918 0.205 1.00 0.00 C ATOM 397 O ARG A 27 1.995 -9.614 0.575 1.00 0.00 O ATOM 398 CB ARG A 27 -0.582 -7.207 1.026 1.00 0.00 C ATOM 399 CG ARG A 27 -1.997 -7.124 0.450 1.00 0.00 C ATOM 400 CD ARG A 27 -2.989 -7.742 1.439 1.00 0.00 C ATOM 401 NE ARG A 27 -4.330 -7.313 0.956 1.00 0.00 N ATOM 402 CZ ARG A 27 -5.409 -7.817 1.491 1.00 0.00 C ATOM 403 NH1 ARG A 27 -5.601 -7.726 2.778 1.00 0.00 N ATOM 404 NH2 ARG A 27 -6.295 -8.413 0.740 1.00 0.00 N ATOM 0 H ARG A 27 1.138 -8.569 2.802 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.932 -9.347 0.761 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.555 -6.757 2.019 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.110 -6.642 0.401 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.261 -6.085 0.255 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.044 -7.649 -0.504 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.904 -8.829 1.456 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.804 -7.392 2.455 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.406 -6.625 0.207 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.908 -7.261 3.365 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.444 -8.119 3.197 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.145 -8.485 -0.266 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.137 -8.806 1.160 1.00 0.00 H new ATOM 418 N SER A 28 1.075 -8.354 -0.972 1.00 0.00 N ATOM 419 CA SER A 28 2.231 -8.558 -1.892 1.00 0.00 C ATOM 420 C SER A 28 3.130 -7.318 -1.897 1.00 0.00 C ATOM 421 O SER A 28 3.363 -6.705 -0.873 1.00 0.00 O ATOM 422 CB SER A 28 1.605 -8.774 -3.269 1.00 0.00 C ATOM 423 OG SER A 28 2.478 -9.565 -4.064 1.00 0.00 O ATOM 0 H SER A 28 0.329 -7.761 -1.337 1.00 0.00 H new ATOM 0 HA SER A 28 2.856 -9.399 -1.591 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.639 -9.268 -3.168 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.423 -7.814 -3.753 1.00 0.00 H new ATOM 0 HG SER A 28 2.334 -9.360 -5.011 1.00 0.00 H new ATOM 429 N GLY A 29 3.638 -6.944 -3.040 1.00 0.00 N ATOM 430 CA GLY A 29 4.522 -5.745 -3.107 1.00 0.00 C ATOM 431 C GLY A 29 3.711 -4.533 -3.568 1.00 0.00 C ATOM 432 O GLY A 29 2.827 -4.641 -4.394 1.00 0.00 O ATOM 0 H GLY A 29 3.479 -7.417 -3.930 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.962 -5.550 -2.129 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.346 -5.927 -3.796 1.00 0.00 H new ATOM 436 N TYR A 30 4.006 -3.377 -3.038 1.00 0.00 N ATOM 437 CA TYR A 30 3.255 -2.154 -3.442 1.00 0.00 C ATOM 438 C TYR A 30 3.056 -2.124 -4.962 1.00 0.00 C ATOM 439 O TYR A 30 3.971 -2.371 -5.721 1.00 0.00 O ATOM 440 CB TYR A 30 4.131 -0.983 -2.980 1.00 0.00 C ATOM 441 CG TYR A 30 5.261 -0.762 -3.962 1.00 0.00 C ATOM 442 CD1 TYR A 30 6.096 -1.826 -4.324 1.00 0.00 C ATOM 443 CD2 TYR A 30 5.471 0.510 -4.510 1.00 0.00 C ATOM 444 CE1 TYR A 30 7.141 -1.618 -5.233 1.00 0.00 C ATOM 445 CE2 TYR A 30 6.515 0.717 -5.420 1.00 0.00 C ATOM 446 CZ TYR A 30 7.350 -0.346 -5.781 1.00 0.00 C ATOM 447 OH TYR A 30 8.379 -0.143 -6.677 1.00 0.00 O ATOM 0 H TYR A 30 4.736 -3.227 -2.342 1.00 0.00 H new ATOM 0 HA TYR A 30 2.259 -2.115 -3.000 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.529 -0.078 -2.897 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.535 -1.189 -1.989 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.934 -2.807 -3.902 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.828 1.331 -4.231 1.00 0.00 H new ATOM 0 HE1 TYR A 30 7.786 -2.438 -5.511 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.676 1.698 -5.843 1.00 0.00 H new ATOM 0 HH TYR A 30 8.384 0.795 -6.962 1.00 0.00 H new ATOM 457 N ALA A 31 1.868 -1.821 -5.410 1.00 0.00 N ATOM 458 CA ALA A 31 1.616 -1.774 -6.881 1.00 0.00 C ATOM 459 C ALA A 31 1.484 -0.331 -7.353 1.00 0.00 C ATOM 460 O ALA A 31 2.209 0.124 -8.216 1.00 0.00 O ATOM 461 CB ALA A 31 0.287 -2.496 -7.094 1.00 0.00 C ATOM 0 H ALA A 31 1.062 -1.604 -4.824 1.00 0.00 H new ATOM 0 HA ALA A 31 2.433 -2.233 -7.437 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.040 -2.499 -8.156 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.370 -3.523 -6.738 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.499 -1.982 -6.540 1.00 0.00 H new ATOM 467 N TYR A 32 0.539 0.382 -6.814 1.00 0.00 N ATOM 468 CA TYR A 32 0.330 1.786 -7.253 1.00 0.00 C ATOM 469 C TYR A 32 -0.802 2.428 -6.445 1.00 0.00 C ATOM 470 O TYR A 32 -1.786 1.791 -6.126 1.00 0.00 O ATOM 471 CB TYR A 32 -0.069 1.664 -8.726 1.00 0.00 C ATOM 472 CG TYR A 32 -1.037 0.509 -8.892 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.406 0.714 -8.686 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.565 -0.763 -9.245 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.305 -0.348 -8.835 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.466 -1.826 -9.394 1.00 0.00 C ATOM 477 CZ TYR A 32 -2.835 -1.618 -9.189 1.00 0.00 C ATOM 478 OH TYR A 32 -3.721 -2.665 -9.336 1.00 0.00 O ATOM 0 H TYR A 32 -0.098 0.053 -6.088 1.00 0.00 H new ATOM 0 HA TYR A 32 1.213 2.409 -7.110 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.530 2.591 -9.067 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.816 1.503 -9.342 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.769 1.693 -8.412 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.491 -0.923 -9.402 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.361 -0.188 -8.677 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.104 -2.806 -9.667 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.231 -3.476 -9.585 1.00 0.00 H new ATOM 488 N CYS A 33 -0.676 3.684 -6.116 1.00 0.00 N ATOM 489 CA CYS A 33 -1.752 4.358 -5.336 1.00 0.00 C ATOM 490 C CYS A 33 -2.821 4.907 -6.284 1.00 0.00 C ATOM 491 O CYS A 33 -2.556 5.765 -7.104 1.00 0.00 O ATOM 492 CB CYS A 33 -1.053 5.496 -4.594 1.00 0.00 C ATOM 493 SG CYS A 33 -1.134 5.194 -2.810 1.00 0.00 S ATOM 0 H CYS A 33 0.123 4.272 -6.353 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.255 3.677 -4.649 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.014 5.569 -4.914 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.528 6.447 -4.834 1.00 0.00 H new ATOM 498 N SER A 34 -4.025 4.418 -6.181 1.00 0.00 N ATOM 499 CA SER A 34 -5.109 4.909 -7.080 1.00 0.00 C ATOM 500 C SER A 34 -6.358 5.259 -6.265 1.00 0.00 C ATOM 501 O SER A 34 -6.751 4.537 -5.371 1.00 0.00 O ATOM 502 CB SER A 34 -5.395 3.745 -8.029 1.00 0.00 C ATOM 503 OG SER A 34 -6.801 3.572 -8.153 1.00 0.00 O ATOM 0 H SER A 34 -4.306 3.700 -5.514 1.00 0.00 H new ATOM 0 HA SER A 34 -4.820 5.812 -7.618 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.954 3.941 -9.006 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.937 2.831 -7.650 1.00 0.00 H new ATOM 0 HG SER A 34 -7.090 2.825 -7.589 1.00 0.00 H new ATOM 509 N GLY A 35 -6.984 6.364 -6.569 1.00 0.00 N ATOM 510 CA GLY A 35 -8.207 6.759 -5.813 1.00 0.00 C ATOM 511 C GLY A 35 -7.871 6.899 -4.328 1.00 0.00 C ATOM 512 O GLY A 35 -6.735 7.121 -3.957 1.00 0.00 O ATOM 0 H GLY A 35 -6.702 7.009 -7.307 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.596 7.701 -6.198 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.989 6.012 -5.950 1.00 0.00 H new ATOM 516 N GLY A 36 -8.849 6.770 -3.474 1.00 0.00 N ATOM 517 CA GLY A 36 -8.584 6.896 -2.013 1.00 0.00 C ATOM 518 C GLY A 36 -8.146 5.541 -1.456 1.00 0.00 C ATOM 519 O GLY A 36 -8.662 5.072 -0.461 1.00 0.00 O ATOM 0 H GLY A 36 -9.820 6.583 -3.725 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.809 7.642 -1.836 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -9.481 7.240 -1.498 1.00 0.00 H new ATOM 523 N GLY A 37 -7.196 4.909 -2.088 1.00 0.00 N ATOM 524 CA GLY A 37 -6.724 3.584 -1.597 1.00 0.00 C ATOM 525 C GLY A 37 -5.690 3.020 -2.572 1.00 0.00 C ATOM 526 O GLY A 37 -5.882 3.036 -3.772 1.00 0.00 O ATOM 0 H GLY A 37 -6.725 5.254 -2.925 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.286 3.687 -0.604 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.565 2.897 -1.505 1.00 0.00 H new ATOM 530 N MET A 38 -4.592 2.522 -2.071 1.00 0.00 N ATOM 531 CA MET A 38 -3.550 1.961 -2.979 1.00 0.00 C ATOM 532 C MET A 38 -3.856 0.495 -3.292 1.00 0.00 C ATOM 533 O MET A 38 -4.793 -0.079 -2.775 1.00 0.00 O ATOM 534 CB MET A 38 -2.240 2.078 -2.201 1.00 0.00 C ATOM 535 CG MET A 38 -1.067 1.743 -3.123 1.00 0.00 C ATOM 536 SD MET A 38 0.445 2.490 -2.471 1.00 0.00 S ATOM 537 CE MET A 38 1.592 1.215 -3.043 1.00 0.00 C ATOM 0 H MET A 38 -4.372 2.479 -1.076 1.00 0.00 H new ATOM 0 HA MET A 38 -3.507 2.488 -3.932 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.129 3.088 -1.806 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.250 1.401 -1.347 1.00 0.00 H new ATOM 0 HG2 MET A 38 -0.948 0.662 -3.199 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.264 2.114 -4.129 1.00 0.00 H new ATOM 0 HE1 MET A 38 2.612 1.598 -3.003 1.00 0.00 H new ATOM 0 HE2 MET A 38 1.509 0.337 -2.402 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.348 0.940 -4.069 1.00 0.00 H new ATOM 547 N TYR A 39 -3.069 -0.114 -4.135 1.00 0.00 N ATOM 548 CA TYR A 39 -3.313 -1.542 -4.481 1.00 0.00 C ATOM 549 C TYR A 39 -1.983 -2.289 -4.596 1.00 0.00 C ATOM 550 O TYR A 39 -0.963 -1.716 -4.926 1.00 0.00 O ATOM 551 CB TYR A 39 -4.029 -1.504 -5.830 1.00 0.00 C ATOM 552 CG TYR A 39 -5.292 -0.688 -5.700 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.245 0.702 -5.858 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.508 -1.321 -5.419 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.417 1.459 -5.736 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.679 -0.564 -5.297 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.634 0.826 -5.455 1.00 0.00 C ATOM 558 OH TYR A 39 -8.787 1.573 -5.336 1.00 0.00 O ATOM 0 H TYR A 39 -2.268 0.315 -4.599 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.902 -2.059 -3.723 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.378 -1.070 -6.588 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.268 -2.516 -6.157 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.306 1.190 -6.074 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.543 -2.393 -5.296 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.382 2.531 -5.859 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.618 -1.053 -5.081 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.542 0.980 -5.141 1.00 0.00 H new ATOM 568 N CYS A 40 -1.984 -3.565 -4.326 1.00 0.00 N ATOM 569 CA CYS A 40 -0.715 -4.344 -4.419 1.00 0.00 C ATOM 570 C CYS A 40 -0.763 -5.294 -5.619 1.00 0.00 C ATOM 571 O CYS A 40 -1.820 -5.668 -6.085 1.00 0.00 O ATOM 572 CB CYS A 40 -0.635 -5.133 -3.112 1.00 0.00 C ATOM 573 SG CYS A 40 1.001 -4.907 -2.369 1.00 0.00 S ATOM 0 H CYS A 40 -2.805 -4.102 -4.046 1.00 0.00 H new ATOM 0 HA CYS A 40 0.154 -3.701 -4.559 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.409 -4.795 -2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.817 -6.191 -3.302 1.00 0.00 H new ATOM 578 N ASN A 41 0.376 -5.683 -6.124 1.00 0.00 N ATOM 579 CA ASN A 41 0.397 -6.605 -7.294 1.00 0.00 C ATOM 580 C ASN A 41 0.470 -8.060 -6.822 1.00 0.00 C ATOM 581 O ASN A 41 1.558 -8.500 -6.491 1.00 0.00 O ATOM 582 CB ASN A 41 1.659 -6.229 -8.070 1.00 0.00 C ATOM 583 CG ASN A 41 1.309 -5.202 -9.149 1.00 0.00 C ATOM 584 OD1 ASN A 41 0.332 -5.356 -9.856 1.00 0.00 O ATOM 585 ND2 ASN A 41 2.068 -4.153 -9.305 1.00 0.00 N ATOM 586 OXT ASN A 41 -0.564 -8.708 -6.801 1.00 0.00 O ATOM 0 H ASN A 41 1.293 -5.402 -5.777 1.00 0.00 H new ATOM 0 HA ASN A 41 -0.501 -6.516 -7.906 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.407 -5.819 -7.392 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.096 -7.117 -8.527 1.00 0.00 H new ATOM 0 HD21 ASN A 41 1.842 -3.462 -10.020 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.888 -4.024 -8.712 1.00 0.00 H new TER 593 ASN A 41