USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 468 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 32 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 33 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 22 TYR OH : rot 100:sc= 0.771 USER MOD Set 2.2: A 55 HIS : no HE2:sc= -0.321 K(o=0.45,f=-11!) USER MOD Single : A 9 THR OG1 : rot 140:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -111:sc= -0.235 (180deg=-1.3!) USER MOD Single : A 25 HIS :FLIP no HD1:sc= -5.8! C(o=-7!,f=-5.8!) USER MOD Single : A 31 TYR OH : rot 180:sc= -0.154 USER MOD Single : A 36 MET CE :methyl -148:sc= -0.438 (180deg=-1.36!) USER MOD Single : A 40 MET CE :methyl 148:sc= -6.26! (180deg=-7.87!) USER MOD Single : A 41 ASN : amide:sc= -3.34! C(o=-3.3!,f=-3.3!) USER MOD Single : A 43 GLN : amide:sc= -0.0103 X(o=-0.01,f=-0.01) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 173:sc= -0.117 (180deg=-0.261) USER MOD Single : A 56 GLN : amide:sc= -2.82! C(o=-2.8!,f=-3.7!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 SER OG : rot 170:sc= 0.345 USER MOD Single : A 64 GLN : amide:sc= -0.352 K(o=-0.35,f=-1.9!) USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 180:sc= -4.01 (180deg=-4.01) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 7.997 4.134 -4.738 1.00 0.00 N ATOM 67 CA LEU A 8 8.880 3.089 -4.233 1.00 0.00 C ATOM 68 C LEU A 8 8.382 1.708 -4.648 1.00 0.00 C ATOM 69 O LEU A 8 7.365 1.581 -5.331 1.00 0.00 O ATOM 70 CB LEU A 8 8.981 3.171 -2.708 1.00 0.00 C ATOM 71 CG LEU A 8 7.674 2.915 -1.958 1.00 0.00 C ATOM 72 CD1 LEU A 8 7.410 1.423 -1.838 1.00 0.00 C ATOM 73 CD2 LEU A 8 7.714 3.563 -0.583 1.00 0.00 C ATOM 0 HA LEU A 8 9.869 3.243 -4.665 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.724 2.449 -2.369 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.350 4.160 -2.436 1.00 0.00 H new ATOM 0 HG LEU A 8 6.858 3.362 -2.526 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.475 1.261 -1.301 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.337 0.985 -2.834 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.228 0.951 -1.293 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.776 3.371 -0.063 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.540 3.145 -0.008 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.855 4.638 -0.692 1.00 0.00 H new ATOM 85 N THR A 9 9.106 0.674 -4.230 1.00 0.00 N ATOM 86 CA THR A 9 8.740 -0.698 -4.558 1.00 0.00 C ATOM 87 C THR A 9 8.181 -1.424 -3.340 1.00 0.00 C ATOM 88 O THR A 9 8.547 -1.124 -2.204 1.00 0.00 O ATOM 89 CB THR A 9 9.946 -1.486 -5.104 1.00 0.00 C ATOM 90 OG1 THR A 9 9.540 -2.809 -5.472 1.00 0.00 O ATOM 91 CG2 THR A 9 11.057 -1.560 -4.068 1.00 0.00 C ATOM 0 H THR A 9 9.950 0.761 -3.663 1.00 0.00 H new ATOM 0 HA THR A 9 7.972 -0.645 -5.329 1.00 0.00 H new ATOM 0 HB THR A 9 10.325 -0.965 -5.983 1.00 0.00 H new ATOM 0 HG1 THR A 9 9.984 -3.067 -6.306 1.00 0.00 H new ATOM 0 HG21 THR A 9 11.898 -2.121 -4.476 1.00 0.00 H new ATOM 0 HG22 THR A 9 11.383 -0.552 -3.812 1.00 0.00 H new ATOM 0 HG23 THR A 9 10.687 -2.060 -3.173 1.00 0.00 H new ATOM 99 N VAL A 10 7.294 -2.383 -3.584 1.00 0.00 N ATOM 100 CA VAL A 10 6.686 -3.155 -2.507 1.00 0.00 C ATOM 101 C VAL A 10 7.712 -3.505 -1.435 1.00 0.00 C ATOM 102 O VAL A 10 7.362 -3.740 -0.279 1.00 0.00 O ATOM 103 CB VAL A 10 6.049 -4.453 -3.036 1.00 0.00 C ATOM 104 CG1 VAL A 10 5.645 -5.359 -1.883 1.00 0.00 C ATOM 105 CG2 VAL A 10 4.853 -4.137 -3.921 1.00 0.00 C ATOM 0 H VAL A 10 6.980 -2.644 -4.519 1.00 0.00 H new ATOM 0 HA VAL A 10 5.907 -2.530 -2.070 1.00 0.00 H new ATOM 0 HB VAL A 10 6.789 -4.980 -3.638 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.197 -6.271 -2.277 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.526 -5.613 -1.294 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.922 -4.843 -1.251 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.415 -5.066 -4.286 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.109 -3.587 -3.345 1.00 0.00 H new ATOM 0 HG23 VAL A 10 5.177 -3.531 -4.767 1.00 0.00 H new ATOM 115 N GLY A 11 8.982 -3.537 -1.827 1.00 0.00 N ATOM 116 CA GLY A 11 10.041 -3.859 -0.888 1.00 0.00 C ATOM 117 C GLY A 11 10.395 -2.690 0.009 1.00 0.00 C ATOM 118 O GLY A 11 10.456 -2.832 1.230 1.00 0.00 O ATOM 0 H GLY A 11 9.297 -3.346 -2.778 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.733 -4.705 -0.273 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.928 -4.172 -1.439 1.00 0.00 H new ATOM 122 N ASP A 12 10.632 -1.532 -0.597 1.00 0.00 N ATOM 123 CA ASP A 12 10.983 -0.333 0.155 1.00 0.00 C ATOM 124 C ASP A 12 10.001 -0.102 1.300 1.00 0.00 C ATOM 125 O ASP A 12 10.396 -0.020 2.462 1.00 0.00 O ATOM 126 CB ASP A 12 11.005 0.886 -0.768 1.00 0.00 C ATOM 127 CG ASP A 12 12.376 1.136 -1.365 1.00 0.00 C ATOM 128 OD1 ASP A 12 13.176 0.179 -1.433 1.00 0.00 O ATOM 129 OD2 ASP A 12 12.650 2.287 -1.763 1.00 0.00 O ATOM 0 H ASP A 12 10.587 -1.398 -1.607 1.00 0.00 H new ATOM 0 HA ASP A 12 11.978 -0.477 0.577 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.283 0.743 -1.572 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.689 1.767 -0.209 1.00 0.00 H new ATOM 134 N TRP A 13 8.721 0.002 0.961 1.00 0.00 N ATOM 135 CA TRP A 13 7.682 0.225 1.961 1.00 0.00 C ATOM 136 C TRP A 13 7.678 -0.891 2.999 1.00 0.00 C ATOM 137 O TRP A 13 7.940 -0.656 4.179 1.00 0.00 O ATOM 138 CB TRP A 13 6.311 0.319 1.289 1.00 0.00 C ATOM 139 CG TRP A 13 5.228 -0.385 2.049 1.00 0.00 C ATOM 140 CD1 TRP A 13 4.783 -0.089 3.306 1.00 0.00 C ATOM 141 CD2 TRP A 13 4.456 -1.505 1.601 1.00 0.00 C ATOM 142 NE1 TRP A 13 3.780 -0.957 3.666 1.00 0.00 N ATOM 143 CE2 TRP A 13 3.560 -1.834 2.637 1.00 0.00 C ATOM 144 CE3 TRP A 13 4.432 -2.259 0.425 1.00 0.00 C ATOM 145 CZ2 TRP A 13 2.654 -2.886 2.531 1.00 0.00 C ATOM 146 CZ3 TRP A 13 3.532 -3.303 0.322 1.00 0.00 C ATOM 147 CH2 TRP A 13 2.652 -3.608 1.369 1.00 0.00 C ATOM 0 H TRP A 13 8.378 -0.064 0.003 1.00 0.00 H new ATOM 0 HA TRP A 13 7.895 1.166 2.468 1.00 0.00 H new ATOM 0 HB2 TRP A 13 6.041 1.369 1.175 1.00 0.00 H new ATOM 0 HB3 TRP A 13 6.376 -0.104 0.287 1.00 0.00 H new ATOM 0 HD1 TRP A 13 5.163 0.710 3.926 1.00 0.00 H new ATOM 0 HE1 TRP A 13 3.280 -0.949 4.555 1.00 0.00 H new ATOM 0 HE3 TRP A 13 5.104 -2.030 -0.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.977 -3.124 3.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.507 -3.894 -0.581 1.00 0.00 H new ATOM 0 HH2 TRP A 13 1.959 -4.429 1.256 1.00 0.00 H new ATOM 158 N LEU A 14 7.379 -2.107 2.554 1.00 0.00 N ATOM 159 CA LEU A 14 7.341 -3.260 3.446 1.00 0.00 C ATOM 160 C LEU A 14 8.548 -3.268 4.378 1.00 0.00 C ATOM 161 O LEU A 14 8.423 -3.546 5.570 1.00 0.00 O ATOM 162 CB LEU A 14 7.299 -4.557 2.634 1.00 0.00 C ATOM 163 CG LEU A 14 5.944 -4.886 2.009 1.00 0.00 C ATOM 164 CD1 LEU A 14 6.067 -6.062 1.053 1.00 0.00 C ATOM 165 CD2 LEU A 14 4.916 -5.183 3.091 1.00 0.00 C ATOM 0 H LEU A 14 7.159 -2.319 1.581 1.00 0.00 H new ATOM 0 HA LEU A 14 6.438 -3.189 4.053 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.043 -4.494 1.840 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.593 -5.383 3.282 1.00 0.00 H new ATOM 0 HG LEU A 14 5.607 -4.018 1.443 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.092 -6.281 0.618 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.771 -5.813 0.259 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.427 -6.936 1.596 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.957 -5.415 2.628 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.248 -6.035 3.684 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.806 -4.312 3.737 1.00 0.00 H new ATOM 177 N ASP A 15 9.716 -2.961 3.824 1.00 0.00 N ATOM 178 CA ASP A 15 10.947 -2.931 4.605 1.00 0.00 C ATOM 179 C ASP A 15 10.784 -2.056 5.844 1.00 0.00 C ATOM 180 O ASP A 15 11.297 -2.379 6.916 1.00 0.00 O ATOM 181 CB ASP A 15 12.106 -2.416 3.751 1.00 0.00 C ATOM 182 CG ASP A 15 13.459 -2.788 4.325 1.00 0.00 C ATOM 183 OD1 ASP A 15 13.825 -2.238 5.384 1.00 0.00 O ATOM 184 OD2 ASP A 15 14.153 -3.628 3.714 1.00 0.00 O ATOM 0 H ASP A 15 9.836 -2.730 2.838 1.00 0.00 H new ATOM 0 HA ASP A 15 11.168 -3.949 4.927 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.019 -2.821 2.743 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.037 -1.332 3.666 1.00 0.00 H new ATOM 189 N SER A 16 10.068 -0.948 5.689 1.00 0.00 N ATOM 190 CA SER A 16 9.841 -0.023 6.794 1.00 0.00 C ATOM 191 C SER A 16 9.271 -0.754 8.005 1.00 0.00 C ATOM 192 O SER A 16 9.707 -0.538 9.136 1.00 0.00 O ATOM 193 CB SER A 16 8.890 1.095 6.364 1.00 0.00 C ATOM 194 OG SER A 16 9.012 2.223 7.212 1.00 0.00 O ATOM 0 H SER A 16 9.635 -0.668 4.809 1.00 0.00 H new ATOM 0 HA SER A 16 10.800 0.414 7.073 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.106 1.384 5.335 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.863 0.731 6.384 1.00 0.00 H new ATOM 0 HG SER A 16 8.395 2.924 6.915 1.00 0.00 H new ATOM 200 N ILE A 17 8.293 -1.619 7.760 1.00 0.00 N ATOM 201 CA ILE A 17 7.663 -2.383 8.830 1.00 0.00 C ATOM 202 C ILE A 17 8.326 -3.747 8.995 1.00 0.00 C ATOM 203 O ILE A 17 7.856 -4.587 9.763 1.00 0.00 O ATOM 204 CB ILE A 17 6.159 -2.585 8.567 1.00 0.00 C ATOM 205 CG1 ILE A 17 5.947 -3.424 7.306 1.00 0.00 C ATOM 206 CG2 ILE A 17 5.459 -1.240 8.440 1.00 0.00 C ATOM 207 CD1 ILE A 17 4.500 -3.508 6.873 1.00 0.00 C ATOM 0 H ILE A 17 7.919 -1.809 6.830 1.00 0.00 H new ATOM 0 HA ILE A 17 7.789 -1.806 9.746 1.00 0.00 H new ATOM 0 HB ILE A 17 5.726 -3.120 9.412 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.537 -3.000 6.494 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.324 -4.431 7.482 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.397 -1.399 8.254 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.585 -0.675 9.364 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.893 -0.681 7.611 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.424 -4.118 5.973 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.908 -3.960 7.669 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.124 -2.506 6.665 1.00 0.00 H new ATOM 219 N ARG A 18 9.420 -3.958 8.272 1.00 0.00 N ATOM 220 CA ARG A 18 10.148 -5.220 8.339 1.00 0.00 C ATOM 221 C ARG A 18 9.320 -6.358 7.751 1.00 0.00 C ATOM 222 O ARG A 18 9.415 -7.502 8.195 1.00 0.00 O ATOM 223 CB ARG A 18 10.521 -5.541 9.787 1.00 0.00 C ATOM 224 CG ARG A 18 11.351 -4.459 10.458 1.00 0.00 C ATOM 225 CD ARG A 18 11.641 -4.799 11.911 1.00 0.00 C ATOM 226 NE ARG A 18 12.252 -6.118 12.053 1.00 0.00 N ATOM 227 CZ ARG A 18 11.555 -7.239 12.197 1.00 0.00 C ATOM 228 NH1 ARG A 18 10.230 -7.202 12.217 1.00 0.00 N ATOM 229 NH2 ARG A 18 12.184 -8.401 12.320 1.00 0.00 N ATOM 0 H ARG A 18 9.822 -3.272 7.633 1.00 0.00 H new ATOM 0 HA ARG A 18 11.060 -5.116 7.750 1.00 0.00 H new ATOM 0 HB2 ARG A 18 9.608 -5.696 10.362 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.075 -6.479 9.811 1.00 0.00 H new ATOM 0 HG2 ARG A 18 12.290 -4.332 9.919 1.00 0.00 H new ATOM 0 HG3 ARG A 18 10.822 -3.508 10.405 1.00 0.00 H new ATOM 0 HD2 ARG A 18 12.304 -4.045 12.334 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.714 -4.765 12.483 1.00 0.00 H new ATOM 0 HE ARG A 18 13.270 -6.182 12.041 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.743 -6.311 12.122 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.697 -8.065 12.328 1.00 0.00 H new ATOM 0 HH21 ARG A 18 13.203 -8.433 12.304 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.648 -9.262 12.431 1.00 0.00 H new ATOM 243 N MET A 19 8.507 -6.035 6.750 1.00 0.00 N ATOM 244 CA MET A 19 7.662 -7.031 6.101 1.00 0.00 C ATOM 245 C MET A 19 8.146 -7.312 4.681 1.00 0.00 C ATOM 246 O MET A 19 7.589 -8.157 3.981 1.00 0.00 O ATOM 247 CB MET A 19 6.208 -6.557 6.072 1.00 0.00 C ATOM 248 CG MET A 19 5.484 -6.738 7.396 1.00 0.00 C ATOM 249 SD MET A 19 6.614 -6.870 8.794 1.00 0.00 S ATOM 250 CE MET A 19 6.303 -8.553 9.323 1.00 0.00 C ATOM 0 H MET A 19 8.416 -5.092 6.371 1.00 0.00 H new ATOM 0 HA MET A 19 7.724 -7.954 6.677 1.00 0.00 H new ATOM 0 HB2 MET A 19 6.183 -5.503 5.795 1.00 0.00 H new ATOM 0 HB3 MET A 19 5.672 -7.103 5.296 1.00 0.00 H new ATOM 0 HG2 MET A 19 4.812 -5.895 7.556 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.866 -7.634 7.348 1.00 0.00 H new ATOM 0 HE1 MET A 19 5.796 -8.543 10.288 1.00 0.00 H new ATOM 0 HE2 MET A 19 5.674 -9.055 8.588 1.00 0.00 H new ATOM 0 HE3 MET A 19 7.249 -9.086 9.415 1.00 0.00 H new ATOM 260 N GLY A 20 9.186 -6.598 4.263 1.00 0.00 N ATOM 261 CA GLY A 20 9.726 -6.785 2.929 1.00 0.00 C ATOM 262 C GLY A 20 9.991 -8.243 2.610 1.00 0.00 C ATOM 263 O GLY A 20 10.027 -8.634 1.443 1.00 0.00 O ATOM 0 H GLY A 20 9.664 -5.893 4.824 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.028 -6.377 2.198 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.654 -6.221 2.834 1.00 0.00 H new ATOM 267 N ARG A 21 10.179 -9.050 3.650 1.00 0.00 N ATOM 268 CA ARG A 21 10.446 -10.472 3.475 1.00 0.00 C ATOM 269 C ARG A 21 9.330 -11.140 2.677 1.00 0.00 C ATOM 270 O ARG A 21 9.533 -12.189 2.065 1.00 0.00 O ATOM 271 CB ARG A 21 10.595 -11.156 4.835 1.00 0.00 C ATOM 272 CG ARG A 21 9.272 -11.394 5.545 1.00 0.00 C ATOM 273 CD ARG A 21 9.459 -12.214 6.812 1.00 0.00 C ATOM 274 NE ARG A 21 9.786 -13.607 6.519 1.00 0.00 N ATOM 275 CZ ARG A 21 10.117 -14.495 7.450 1.00 0.00 C ATOM 276 NH1 ARG A 21 10.166 -14.137 8.726 1.00 0.00 N ATOM 277 NH2 ARG A 21 10.401 -15.745 7.105 1.00 0.00 N ATOM 0 H ARG A 21 10.151 -8.743 4.622 1.00 0.00 H new ATOM 0 HA ARG A 21 11.378 -10.576 2.920 1.00 0.00 H new ATOM 0 HB2 ARG A 21 11.101 -12.112 4.698 1.00 0.00 H new ATOM 0 HB3 ARG A 21 11.235 -10.545 5.472 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.814 -10.437 5.794 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.586 -11.910 4.874 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.254 -11.774 7.415 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.547 -12.173 7.408 1.00 0.00 H new ATOM 0 HE ARG A 21 9.759 -13.915 5.547 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.949 -13.177 8.995 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.420 -14.821 9.438 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.365 -16.024 6.125 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.655 -16.426 7.820 1.00 0.00 H new ATOM 291 N TYR A 22 8.152 -10.526 2.688 1.00 0.00 N ATOM 292 CA TYR A 22 7.003 -11.062 1.969 1.00 0.00 C ATOM 293 C TYR A 22 6.877 -10.422 0.590 1.00 0.00 C ATOM 294 O TYR A 22 6.106 -10.883 -0.253 1.00 0.00 O ATOM 295 CB TYR A 22 5.721 -10.832 2.769 1.00 0.00 C ATOM 296 CG TYR A 22 5.564 -11.771 3.945 1.00 0.00 C ATOM 297 CD1 TYR A 22 5.519 -13.147 3.758 1.00 0.00 C ATOM 298 CD2 TYR A 22 5.459 -11.281 5.241 1.00 0.00 C ATOM 299 CE1 TYR A 22 5.375 -14.008 4.829 1.00 0.00 C ATOM 300 CE2 TYR A 22 5.316 -12.135 6.317 1.00 0.00 C ATOM 301 CZ TYR A 22 5.275 -13.498 6.106 1.00 0.00 C ATOM 302 OH TYR A 22 5.131 -14.352 7.176 1.00 0.00 O ATOM 0 H TYR A 22 7.968 -9.656 3.188 1.00 0.00 H new ATOM 0 HA TYR A 22 7.155 -12.134 1.840 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.708 -9.804 3.131 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.863 -10.947 2.106 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.598 -13.550 2.759 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.490 -10.215 5.410 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.341 -15.075 4.667 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.237 -11.738 7.318 1.00 0.00 H new ATOM 0 HH TYR A 22 5.998 -14.473 7.617 1.00 0.00 H new ATOM 312 N ARG A 23 7.640 -9.358 0.367 1.00 0.00 N ATOM 313 CA ARG A 23 7.615 -8.653 -0.909 1.00 0.00 C ATOM 314 C ARG A 23 7.434 -9.630 -2.067 1.00 0.00 C ATOM 315 O ARG A 23 6.449 -9.562 -2.803 1.00 0.00 O ATOM 316 CB ARG A 23 8.904 -7.852 -1.100 1.00 0.00 C ATOM 317 CG ARG A 23 8.834 -6.846 -2.237 1.00 0.00 C ATOM 318 CD ARG A 23 10.197 -6.631 -2.876 1.00 0.00 C ATOM 319 NE ARG A 23 10.090 -6.041 -4.208 1.00 0.00 N ATOM 320 CZ ARG A 23 11.035 -6.145 -5.136 1.00 0.00 C ATOM 321 NH1 ARG A 23 12.150 -6.813 -4.878 1.00 0.00 N ATOM 322 NH2 ARG A 23 10.864 -5.580 -6.324 1.00 0.00 N ATOM 0 H ARG A 23 8.284 -8.965 1.053 1.00 0.00 H new ATOM 0 HA ARG A 23 6.768 -7.967 -0.899 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.135 -7.325 -0.174 1.00 0.00 H new ATOM 0 HB3 ARG A 23 9.726 -8.543 -1.287 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.129 -7.196 -2.991 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.453 -5.896 -1.861 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.798 -5.982 -2.239 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.721 -7.585 -2.943 1.00 0.00 H new ATOM 0 HE ARG A 23 9.243 -5.521 -4.438 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.284 -7.249 -3.965 1.00 0.00 H new ATOM 0 HH12 ARG A 23 12.874 -6.892 -5.592 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.007 -5.065 -6.525 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.590 -5.660 -7.036 1.00 0.00 H new ATOM 336 N ASP A 24 8.391 -10.539 -2.222 1.00 0.00 N ATOM 337 CA ASP A 24 8.338 -11.531 -3.289 1.00 0.00 C ATOM 338 C ASP A 24 6.911 -12.028 -3.498 1.00 0.00 C ATOM 339 O ASP A 24 6.472 -12.231 -4.631 1.00 0.00 O ATOM 340 CB ASP A 24 9.259 -12.708 -2.967 1.00 0.00 C ATOM 341 CG ASP A 24 8.855 -13.429 -1.696 1.00 0.00 C ATOM 342 OD1 ASP A 24 7.893 -14.224 -1.744 1.00 0.00 O ATOM 343 OD2 ASP A 24 9.501 -13.198 -0.652 1.00 0.00 O ATOM 0 H ASP A 24 9.213 -10.609 -1.622 1.00 0.00 H new ATOM 0 HA ASP A 24 8.677 -11.056 -4.210 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.249 -13.412 -3.799 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.283 -12.348 -2.867 1.00 0.00 H new ATOM 348 N HIS A 25 6.190 -12.224 -2.398 1.00 0.00 N ATOM 349 CA HIS A 25 4.813 -12.699 -2.461 1.00 0.00 C ATOM 350 C HIS A 25 3.944 -11.739 -3.269 1.00 0.00 C ATOM 351 O HIS A 25 3.359 -12.120 -4.283 1.00 0.00 O ATOM 352 CB HIS A 25 4.241 -12.858 -1.052 1.00 0.00 C ATOM 353 CG HIS A 25 5.045 -13.774 -0.180 1.00 0.00 C ATOM 354 ND1 HIS A 25 6.324 -13.687 0.254 1.00 0.00 N flip ATOM 355 CD2 HIS A 25 4.541 -14.944 0.348 1.00 0.00 C flip ATOM 356 CE1 HIS A 25 6.567 -14.794 1.029 1.00 0.00 C flip ATOM 357 NE2 HIS A 25 5.475 -15.536 1.070 1.00 0.00 N flip ATOM 0 H HIS A 25 6.537 -12.061 -1.453 1.00 0.00 H new ATOM 0 HA HIS A 25 4.812 -13.669 -2.958 1.00 0.00 H new ATOM 0 HB2 HIS A 25 4.183 -11.878 -0.579 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.222 -13.238 -1.123 1.00 0.00 H new ATOM 0 HD2 HIS A 25 3.539 -15.318 0.195 1.00 0.00 H new ATOM 0 HE1 HIS A 25 7.499 -15.021 1.524 1.00 0.00 H new ATOM 0 HE2 HIS A 25 5.371 -16.417 1.574 1.00 0.00 H new ATOM 366 N PHE A 26 3.864 -10.494 -2.812 1.00 0.00 N ATOM 367 CA PHE A 26 3.065 -9.480 -3.492 1.00 0.00 C ATOM 368 C PHE A 26 3.272 -9.548 -5.002 1.00 0.00 C ATOM 369 O PHE A 26 2.311 -9.540 -5.772 1.00 0.00 O ATOM 370 CB PHE A 26 3.428 -8.086 -2.978 1.00 0.00 C ATOM 371 CG PHE A 26 2.691 -7.696 -1.729 1.00 0.00 C ATOM 372 CD1 PHE A 26 3.153 -8.092 -0.484 1.00 0.00 C ATOM 373 CD2 PHE A 26 1.535 -6.936 -1.799 1.00 0.00 C ATOM 374 CE1 PHE A 26 2.477 -7.735 0.668 1.00 0.00 C ATOM 375 CE2 PHE A 26 0.855 -6.576 -0.651 1.00 0.00 C ATOM 376 CZ PHE A 26 1.325 -6.977 0.584 1.00 0.00 C ATOM 0 H PHE A 26 4.342 -10.163 -1.974 1.00 0.00 H new ATOM 0 HA PHE A 26 2.014 -9.676 -3.278 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.500 -8.047 -2.785 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.218 -7.354 -3.758 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.052 -8.687 -0.413 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.161 -6.621 -2.762 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.849 -8.048 1.632 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.044 -5.981 -0.720 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.793 -6.699 1.482 1.00 0.00 H new ATOM 386 N ALA A 27 4.532 -9.613 -5.419 1.00 0.00 N ATOM 387 CA ALA A 27 4.866 -9.683 -6.836 1.00 0.00 C ATOM 388 C ALA A 27 4.129 -10.831 -7.517 1.00 0.00 C ATOM 389 O ALA A 27 3.755 -10.735 -8.686 1.00 0.00 O ATOM 390 CB ALA A 27 6.368 -9.836 -7.018 1.00 0.00 C ATOM 0 H ALA A 27 5.339 -9.619 -4.795 1.00 0.00 H new ATOM 0 HA ALA A 27 4.548 -8.752 -7.305 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.602 -9.887 -8.081 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.877 -8.980 -6.575 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.703 -10.751 -6.529 1.00 0.00 H new ATOM 396 N ALA A 28 3.923 -11.917 -6.779 1.00 0.00 N ATOM 397 CA ALA A 28 3.230 -13.083 -7.312 1.00 0.00 C ATOM 398 C ALA A 28 1.726 -12.841 -7.386 1.00 0.00 C ATOM 399 O ALA A 28 1.067 -13.255 -8.339 1.00 0.00 O ATOM 400 CB ALA A 28 3.528 -14.309 -6.462 1.00 0.00 C ATOM 0 H ALA A 28 4.226 -12.013 -5.810 1.00 0.00 H new ATOM 0 HA ALA A 28 3.594 -13.260 -8.324 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.004 -15.172 -6.872 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.601 -14.501 -6.464 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.193 -14.133 -5.440 1.00 0.00 H new ATOM 406 N GLY A 29 1.189 -12.170 -6.372 1.00 0.00 N ATOM 407 CA GLY A 29 -0.234 -11.885 -6.341 1.00 0.00 C ATOM 408 C GLY A 29 -0.632 -10.811 -7.334 1.00 0.00 C ATOM 409 O GLY A 29 -1.787 -10.390 -7.373 1.00 0.00 O ATOM 0 H GLY A 29 1.714 -11.818 -5.571 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.789 -12.798 -6.556 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.516 -11.570 -5.337 1.00 0.00 H new ATOM 413 N GLY A 30 0.328 -10.365 -8.138 1.00 0.00 N ATOM 414 CA GLY A 30 0.052 -9.336 -9.123 1.00 0.00 C ATOM 415 C GLY A 30 0.340 -7.942 -8.601 1.00 0.00 C ATOM 416 O GLY A 30 -0.158 -6.954 -9.142 1.00 0.00 O ATOM 0 H GLY A 30 1.292 -10.698 -8.125 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.654 -9.519 -10.013 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.993 -9.398 -9.426 1.00 0.00 H new ATOM 420 N TYR A 31 1.145 -7.861 -7.548 1.00 0.00 N ATOM 421 CA TYR A 31 1.495 -6.578 -6.950 1.00 0.00 C ATOM 422 C TYR A 31 3.006 -6.368 -6.957 1.00 0.00 C ATOM 423 O TYR A 31 3.733 -6.986 -6.179 1.00 0.00 O ATOM 424 CB TYR A 31 0.964 -6.497 -5.518 1.00 0.00 C ATOM 425 CG TYR A 31 -0.537 -6.645 -5.419 1.00 0.00 C ATOM 426 CD1 TYR A 31 -1.124 -7.896 -5.273 1.00 0.00 C ATOM 427 CD2 TYR A 31 -1.370 -5.534 -5.473 1.00 0.00 C ATOM 428 CE1 TYR A 31 -2.495 -8.036 -5.183 1.00 0.00 C ATOM 429 CE2 TYR A 31 -2.742 -5.664 -5.382 1.00 0.00 C ATOM 430 CZ TYR A 31 -3.300 -6.917 -5.238 1.00 0.00 C ATOM 431 OH TYR A 31 -4.666 -7.052 -5.148 1.00 0.00 O ATOM 0 H TYR A 31 1.568 -8.669 -7.091 1.00 0.00 H new ATOM 0 HA TYR A 31 1.034 -5.790 -7.546 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.438 -7.275 -4.919 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.256 -5.540 -5.085 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.497 -8.774 -5.229 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.937 -4.551 -5.588 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.934 -9.016 -5.070 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.374 -4.789 -5.423 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.086 -6.168 -5.202 1.00 0.00 H new ATOM 441 N SER A 32 3.472 -5.492 -7.841 1.00 0.00 N ATOM 442 CA SER A 32 4.896 -5.201 -7.952 1.00 0.00 C ATOM 443 C SER A 32 5.188 -3.756 -7.562 1.00 0.00 C ATOM 444 O SER A 32 6.340 -3.381 -7.341 1.00 0.00 O ATOM 445 CB SER A 32 5.382 -5.464 -9.379 1.00 0.00 C ATOM 446 OG SER A 32 4.755 -4.589 -10.300 1.00 0.00 O ATOM 0 H SER A 32 2.883 -4.971 -8.491 1.00 0.00 H new ATOM 0 HA SER A 32 5.430 -5.859 -7.266 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.463 -5.335 -9.428 1.00 0.00 H new ATOM 0 HB3 SER A 32 5.172 -6.498 -9.654 1.00 0.00 H new ATOM 0 HG SER A 32 5.083 -4.776 -11.204 1.00 0.00 H new ATOM 452 N SER A 33 4.136 -2.948 -7.479 1.00 0.00 N ATOM 453 CA SER A 33 4.279 -1.542 -7.119 1.00 0.00 C ATOM 454 C SER A 33 3.356 -1.182 -5.959 1.00 0.00 C ATOM 455 O SER A 33 2.509 -1.978 -5.554 1.00 0.00 O ATOM 456 CB SER A 33 3.971 -0.651 -8.325 1.00 0.00 C ATOM 457 OG SER A 33 4.548 -1.178 -9.508 1.00 0.00 O ATOM 0 H SER A 33 3.176 -3.243 -7.656 1.00 0.00 H new ATOM 0 HA SER A 33 5.310 -1.376 -6.806 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.892 -0.563 -8.451 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.354 0.354 -8.146 1.00 0.00 H new ATOM 0 HG SER A 33 4.336 -0.592 -10.264 1.00 0.00 H new ATOM 463 N LEU A 34 3.527 0.024 -5.427 1.00 0.00 N ATOM 464 CA LEU A 34 2.710 0.491 -4.313 1.00 0.00 C ATOM 465 C LEU A 34 1.333 0.934 -4.795 1.00 0.00 C ATOM 466 O LEU A 34 0.328 0.719 -4.120 1.00 0.00 O ATOM 467 CB LEU A 34 3.408 1.647 -3.592 1.00 0.00 C ATOM 468 CG LEU A 34 4.360 1.230 -2.471 1.00 0.00 C ATOM 469 CD1 LEU A 34 3.637 1.214 -1.134 1.00 0.00 C ATOM 470 CD2 LEU A 34 4.967 -0.133 -2.767 1.00 0.00 C ATOM 0 H LEU A 34 4.224 0.695 -5.749 1.00 0.00 H new ATOM 0 HA LEU A 34 2.581 -0.338 -3.617 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.967 2.228 -4.326 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.647 2.307 -3.175 1.00 0.00 H new ATOM 0 HG LEU A 34 5.167 1.961 -2.415 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.331 0.915 -0.349 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.251 2.210 -0.917 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.810 0.506 -1.176 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.642 -0.414 -1.959 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.173 -0.875 -2.851 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.522 -0.088 -3.704 1.00 0.00 H new ATOM 482 N GLY A 35 1.296 1.556 -5.970 1.00 0.00 N ATOM 483 CA GLY A 35 0.038 2.021 -6.524 1.00 0.00 C ATOM 484 C GLY A 35 -1.083 1.016 -6.340 1.00 0.00 C ATOM 485 O GLY A 35 -2.188 1.377 -5.935 1.00 0.00 O ATOM 0 H GLY A 35 2.115 1.746 -6.548 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.240 2.962 -6.048 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.166 2.227 -7.587 1.00 0.00 H new ATOM 489 N MET A 36 -0.799 -0.247 -6.640 1.00 0.00 N ATOM 490 CA MET A 36 -1.792 -1.306 -6.505 1.00 0.00 C ATOM 491 C MET A 36 -1.910 -1.759 -5.053 1.00 0.00 C ATOM 492 O MET A 36 -3.008 -2.013 -4.559 1.00 0.00 O ATOM 493 CB MET A 36 -1.425 -2.495 -7.395 1.00 0.00 C ATOM 494 CG MET A 36 0.073 -2.663 -7.597 1.00 0.00 C ATOM 495 SD MET A 36 0.681 -1.781 -9.047 1.00 0.00 S ATOM 496 CE MET A 36 -0.239 -2.596 -10.350 1.00 0.00 C ATOM 0 H MET A 36 0.110 -0.562 -6.978 1.00 0.00 H new ATOM 0 HA MET A 36 -2.756 -0.909 -6.822 1.00 0.00 H new ATOM 0 HB2 MET A 36 -1.828 -3.407 -6.954 1.00 0.00 H new ATOM 0 HB3 MET A 36 -1.903 -2.372 -8.367 1.00 0.00 H new ATOM 0 HG2 MET A 36 0.598 -2.304 -6.712 1.00 0.00 H new ATOM 0 HG3 MET A 36 0.306 -3.723 -7.697 1.00 0.00 H new ATOM 0 HE1 MET A 36 0.360 -2.616 -11.260 1.00 0.00 H new ATOM 0 HE2 MET A 36 -0.473 -3.617 -10.047 1.00 0.00 H new ATOM 0 HE3 MET A 36 -1.165 -2.052 -10.537 1.00 0.00 H new ATOM 506 N VAL A 37 -0.771 -1.860 -4.375 1.00 0.00 N ATOM 507 CA VAL A 37 -0.747 -2.282 -2.980 1.00 0.00 C ATOM 508 C VAL A 37 -1.667 -1.416 -2.127 1.00 0.00 C ATOM 509 O VAL A 37 -2.418 -1.922 -1.294 1.00 0.00 O ATOM 510 CB VAL A 37 0.679 -2.222 -2.400 1.00 0.00 C ATOM 511 CG1 VAL A 37 0.641 -2.300 -0.881 1.00 0.00 C ATOM 512 CG2 VAL A 37 1.536 -3.338 -2.978 1.00 0.00 C ATOM 0 H VAL A 37 0.147 -1.655 -4.770 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.099 -3.313 -2.956 1.00 0.00 H new ATOM 0 HB VAL A 37 1.127 -1.269 -2.680 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.657 -2.256 -0.489 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.064 -1.463 -0.488 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.175 -3.237 -0.576 1.00 0.00 H new ATOM 0 HG21 VAL A 37 2.540 -3.281 -2.558 1.00 0.00 H new ATOM 0 HG22 VAL A 37 1.093 -4.303 -2.730 1.00 0.00 H new ATOM 0 HG23 VAL A 37 1.590 -3.232 -4.061 1.00 0.00 H new ATOM 522 N LEU A 38 -1.604 -0.106 -2.342 1.00 0.00 N ATOM 523 CA LEU A 38 -2.432 0.833 -1.594 1.00 0.00 C ATOM 524 C LEU A 38 -3.913 0.521 -1.781 1.00 0.00 C ATOM 525 O LEU A 38 -4.760 0.999 -1.026 1.00 0.00 O ATOM 526 CB LEU A 38 -2.141 2.268 -2.037 1.00 0.00 C ATOM 527 CG LEU A 38 -0.710 2.745 -1.787 1.00 0.00 C ATOM 528 CD1 LEU A 38 -0.597 4.243 -2.022 1.00 0.00 C ATOM 529 CD2 LEU A 38 -0.271 2.392 -0.374 1.00 0.00 C ATOM 0 H LEU A 38 -0.988 0.330 -3.028 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.188 0.731 -0.537 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.355 2.354 -3.102 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -2.827 2.938 -1.519 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.050 2.237 -2.490 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.429 4.564 -1.839 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.870 4.471 -3.052 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -1.268 4.769 -1.343 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.750 2.739 -0.213 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.935 2.873 0.344 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.313 1.311 -0.239 1.00 0.00 H new ATOM 541 N ARG A 39 -4.218 -0.285 -2.793 1.00 0.00 N ATOM 542 CA ARG A 39 -5.597 -0.660 -3.082 1.00 0.00 C ATOM 543 C ARG A 39 -5.855 -2.116 -2.705 1.00 0.00 C ATOM 544 O ARG A 39 -6.807 -2.732 -3.183 1.00 0.00 O ATOM 545 CB ARG A 39 -5.908 -0.443 -4.564 1.00 0.00 C ATOM 546 CG ARG A 39 -5.225 0.779 -5.157 1.00 0.00 C ATOM 547 CD ARG A 39 -6.010 1.340 -6.332 1.00 0.00 C ATOM 548 NE ARG A 39 -5.260 2.368 -7.050 1.00 0.00 N ATOM 549 CZ ARG A 39 -5.831 3.305 -7.798 1.00 0.00 C ATOM 550 NH1 ARG A 39 -7.150 3.345 -7.926 1.00 0.00 N ATOM 551 NH2 ARG A 39 -5.081 4.206 -8.420 1.00 0.00 N ATOM 0 H ARG A 39 -3.529 -0.691 -3.426 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.252 -0.026 -2.484 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -5.603 -1.327 -5.124 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -6.986 -0.343 -4.689 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.118 1.546 -4.390 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.220 0.513 -5.483 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.264 0.531 -7.017 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.949 1.761 -5.973 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.243 2.366 -6.973 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.730 2.655 -7.449 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.585 4.066 -8.501 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.066 4.179 -8.324 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.520 4.926 -8.995 1.00 0.00 H new ATOM 565 N MET A 40 -4.999 -2.660 -1.846 1.00 0.00 N ATOM 566 CA MET A 40 -5.134 -4.043 -1.405 1.00 0.00 C ATOM 567 C MET A 40 -5.777 -4.113 -0.023 1.00 0.00 C ATOM 568 O MET A 40 -6.009 -3.088 0.616 1.00 0.00 O ATOM 569 CB MET A 40 -3.767 -4.729 -1.379 1.00 0.00 C ATOM 570 CG MET A 40 -3.330 -5.264 -2.733 1.00 0.00 C ATOM 571 SD MET A 40 -1.813 -6.235 -2.640 1.00 0.00 S ATOM 572 CE MET A 40 -2.146 -7.246 -1.200 1.00 0.00 C ATOM 0 H MET A 40 -4.205 -2.164 -1.442 1.00 0.00 H new ATOM 0 HA MET A 40 -5.779 -4.562 -2.114 1.00 0.00 H new ATOM 0 HB2 MET A 40 -3.021 -4.021 -1.019 1.00 0.00 H new ATOM 0 HB3 MET A 40 -3.796 -5.552 -0.664 1.00 0.00 H new ATOM 0 HG2 MET A 40 -4.126 -5.881 -3.150 1.00 0.00 H new ATOM 0 HG3 MET A 40 -3.181 -4.429 -3.418 1.00 0.00 H new ATOM 0 HE1 MET A 40 -1.660 -8.215 -1.315 1.00 0.00 H new ATOM 0 HE2 MET A 40 -1.759 -6.750 -0.310 1.00 0.00 H new ATOM 0 HE3 MET A 40 -3.222 -7.390 -1.097 1.00 0.00 H new ATOM 582 N ASN A 41 -6.062 -5.329 0.431 1.00 0.00 N ATOM 583 CA ASN A 41 -6.679 -5.532 1.737 1.00 0.00 C ATOM 584 C ASN A 41 -6.498 -6.972 2.207 1.00 0.00 C ATOM 585 O ASN A 41 -6.090 -7.840 1.436 1.00 0.00 O ATOM 586 CB ASN A 41 -8.169 -5.186 1.680 1.00 0.00 C ATOM 587 CG ASN A 41 -8.411 -3.724 1.359 1.00 0.00 C ATOM 588 OD1 ASN A 41 -8.228 -2.852 2.208 1.00 0.00 O ATOM 589 ND2 ASN A 41 -8.825 -3.449 0.127 1.00 0.00 N ATOM 0 H ASN A 41 -5.876 -6.188 -0.086 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.186 -4.871 2.450 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -8.655 -5.806 0.926 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.632 -5.427 2.637 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -9.004 -2.483 -0.147 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -8.964 -4.204 -0.545 1.00 0.00 H new ATOM 596 N ALA A 42 -6.804 -7.217 3.476 1.00 0.00 N ATOM 597 CA ALA A 42 -6.678 -8.552 4.048 1.00 0.00 C ATOM 598 C ALA A 42 -6.972 -9.626 3.006 1.00 0.00 C ATOM 599 O ALA A 42 -6.249 -10.617 2.903 1.00 0.00 O ATOM 600 CB ALA A 42 -7.607 -8.705 5.243 1.00 0.00 C ATOM 0 H ALA A 42 -7.141 -6.509 4.128 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.649 -8.680 4.384 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.502 -9.707 5.660 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.348 -7.967 6.002 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -8.638 -8.551 4.924 1.00 0.00 H new ATOM 606 N GLN A 43 -8.036 -9.422 2.237 1.00 0.00 N ATOM 607 CA GLN A 43 -8.426 -10.375 1.204 1.00 0.00 C ATOM 608 C GLN A 43 -7.283 -10.609 0.222 1.00 0.00 C ATOM 609 O GLN A 43 -6.938 -11.751 -0.083 1.00 0.00 O ATOM 610 CB GLN A 43 -9.662 -9.872 0.457 1.00 0.00 C ATOM 611 CG GLN A 43 -10.933 -9.906 1.291 1.00 0.00 C ATOM 612 CD GLN A 43 -11.463 -11.313 1.489 1.00 0.00 C ATOM 613 OE1 GLN A 43 -11.239 -11.932 2.529 1.00 0.00 O ATOM 614 NE2 GLN A 43 -12.171 -11.825 0.489 1.00 0.00 N ATOM 0 H GLN A 43 -8.644 -8.606 2.309 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.664 -11.322 1.689 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -9.484 -8.850 0.123 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.808 -10.478 -0.437 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -10.737 -9.455 2.264 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -11.697 -9.299 0.807 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -12.332 -11.276 -0.355 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -12.554 -12.767 0.565 1.00 0.00 H new ATOM 623 N ASP A 44 -6.701 -9.522 -0.272 1.00 0.00 N ATOM 624 CA ASP A 44 -5.597 -9.609 -1.220 1.00 0.00 C ATOM 625 C ASP A 44 -4.314 -10.050 -0.521 1.00 0.00 C ATOM 626 O ASP A 44 -3.626 -10.960 -0.983 1.00 0.00 O ATOM 627 CB ASP A 44 -5.380 -8.260 -1.908 1.00 0.00 C ATOM 628 CG ASP A 44 -6.611 -7.785 -2.654 1.00 0.00 C ATOM 629 OD1 ASP A 44 -7.470 -8.631 -2.981 1.00 0.00 O ATOM 630 OD2 ASP A 44 -6.717 -6.568 -2.910 1.00 0.00 O ATOM 0 H ASP A 44 -6.976 -8.570 -0.031 1.00 0.00 H new ATOM 0 HA ASP A 44 -5.854 -10.355 -1.972 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -5.101 -7.516 -1.162 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.546 -8.341 -2.605 1.00 0.00 H new ATOM 635 N VAL A 45 -3.999 -9.398 0.593 1.00 0.00 N ATOM 636 CA VAL A 45 -2.799 -9.723 1.355 1.00 0.00 C ATOM 637 C VAL A 45 -2.736 -11.213 1.671 1.00 0.00 C ATOM 638 O VAL A 45 -1.761 -11.887 1.338 1.00 0.00 O ATOM 639 CB VAL A 45 -2.739 -8.927 2.673 1.00 0.00 C ATOM 640 CG1 VAL A 45 -1.532 -9.349 3.497 1.00 0.00 C ATOM 641 CG2 VAL A 45 -2.706 -7.432 2.391 1.00 0.00 C ATOM 0 H VAL A 45 -4.558 -8.642 0.988 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.946 -9.450 0.734 1.00 0.00 H new ATOM 0 HB VAL A 45 -3.637 -9.145 3.250 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.506 -8.776 4.424 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.603 -10.412 3.729 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.620 -9.162 2.929 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.664 -6.885 3.333 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.826 -7.194 1.793 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.604 -7.145 1.845 1.00 0.00 H new ATOM 651 N ARG A 46 -3.781 -11.720 2.316 1.00 0.00 N ATOM 652 CA ARG A 46 -3.844 -13.131 2.678 1.00 0.00 C ATOM 653 C ARG A 46 -3.444 -14.013 1.499 1.00 0.00 C ATOM 654 O ARG A 46 -2.671 -14.959 1.652 1.00 0.00 O ATOM 655 CB ARG A 46 -5.253 -13.497 3.147 1.00 0.00 C ATOM 656 CG ARG A 46 -5.282 -14.616 4.175 1.00 0.00 C ATOM 657 CD ARG A 46 -4.849 -15.942 3.568 1.00 0.00 C ATOM 658 NE ARG A 46 -5.641 -16.289 2.391 1.00 0.00 N ATOM 659 CZ ARG A 46 -6.816 -16.905 2.451 1.00 0.00 C ATOM 660 NH1 ARG A 46 -7.333 -17.240 3.625 1.00 0.00 N ATOM 661 NH2 ARG A 46 -7.477 -17.187 1.336 1.00 0.00 N ATOM 0 H ARG A 46 -4.596 -11.175 2.599 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.141 -13.303 3.493 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.726 -12.612 3.572 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.849 -13.793 2.283 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.625 -14.364 5.007 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.289 -14.712 4.581 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.796 -15.888 3.293 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.944 -16.731 4.314 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.271 -16.045 1.472 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -6.828 -17.025 4.485 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.236 -17.713 3.668 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -7.083 -16.931 0.431 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -8.379 -17.660 1.384 1.00 0.00 H new ATOM 675 N ALA A 47 -3.977 -13.697 0.323 1.00 0.00 N ATOM 676 CA ALA A 47 -3.674 -14.460 -0.882 1.00 0.00 C ATOM 677 C ALA A 47 -2.169 -14.592 -1.085 1.00 0.00 C ATOM 678 O ALA A 47 -1.680 -15.637 -1.515 1.00 0.00 O ATOM 679 CB ALA A 47 -4.316 -13.805 -2.096 1.00 0.00 C ATOM 0 H ALA A 47 -4.620 -12.919 0.179 1.00 0.00 H new ATOM 0 HA ALA A 47 -4.087 -15.461 -0.761 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.082 -14.385 -2.989 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.397 -13.768 -1.960 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.930 -12.792 -2.210 1.00 0.00 H new ATOM 685 N LEU A 48 -1.438 -13.527 -0.773 1.00 0.00 N ATOM 686 CA LEU A 48 0.013 -13.524 -0.921 1.00 0.00 C ATOM 687 C LEU A 48 0.656 -14.555 0.001 1.00 0.00 C ATOM 688 O LEU A 48 1.757 -15.036 -0.261 1.00 0.00 O ATOM 689 CB LEU A 48 0.574 -12.132 -0.621 1.00 0.00 C ATOM 690 CG LEU A 48 -0.073 -10.991 -1.406 1.00 0.00 C ATOM 691 CD1 LEU A 48 0.698 -9.697 -1.200 1.00 0.00 C ATOM 692 CD2 LEU A 48 -0.150 -11.338 -2.885 1.00 0.00 C ATOM 0 H LEU A 48 -1.827 -12.654 -0.416 1.00 0.00 H new ATOM 0 HA LEU A 48 0.249 -13.789 -1.952 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.458 -11.932 0.444 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.644 -12.135 -0.830 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.087 -10.849 -1.033 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.223 -8.896 -1.766 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.701 -9.440 -0.141 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.724 -9.826 -1.545 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.613 -10.514 -3.428 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.855 -11.508 -3.272 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.747 -12.241 -3.016 1.00 0.00 H new ATOM 704 N GLY A 49 -0.041 -14.888 1.083 1.00 0.00 N ATOM 705 CA GLY A 49 0.478 -15.859 2.029 1.00 0.00 C ATOM 706 C GLY A 49 0.611 -15.292 3.429 1.00 0.00 C ATOM 707 O GLY A 49 0.486 -16.019 4.414 1.00 0.00 O ATOM 0 H GLY A 49 -0.955 -14.503 1.321 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -0.182 -16.726 2.053 1.00 0.00 H new ATOM 0 HA3 GLY A 49 1.452 -16.209 1.688 1.00 0.00 H new ATOM 711 N ILE A 50 0.865 -13.991 3.516 1.00 0.00 N ATOM 712 CA ILE A 50 1.015 -13.327 4.805 1.00 0.00 C ATOM 713 C ILE A 50 -0.280 -13.387 5.608 1.00 0.00 C ATOM 714 O ILE A 50 -1.203 -12.605 5.379 1.00 0.00 O ATOM 715 CB ILE A 50 1.434 -11.855 4.635 1.00 0.00 C ATOM 716 CG1 ILE A 50 2.560 -11.737 3.606 1.00 0.00 C ATOM 717 CG2 ILE A 50 1.865 -11.269 5.971 1.00 0.00 C ATOM 718 CD1 ILE A 50 2.067 -11.521 2.193 1.00 0.00 C ATOM 0 H ILE A 50 0.971 -13.376 2.709 1.00 0.00 H new ATOM 0 HA ILE A 50 1.799 -13.858 5.345 1.00 0.00 H new ATOM 0 HB ILE A 50 0.576 -11.288 4.272 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.211 -10.909 3.885 1.00 0.00 H new ATOM 0 HG13 ILE A 50 3.165 -12.643 3.636 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.158 -10.228 5.834 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.036 -11.323 6.676 1.00 0.00 H new ATOM 0 HG23 ILE A 50 2.710 -11.836 6.361 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.919 -11.447 1.518 1.00 0.00 H new ATOM 0 HD12 ILE A 50 1.440 -12.361 1.894 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.486 -10.600 2.147 1.00 0.00 H new ATOM 730 N THR A 51 -0.341 -14.319 6.554 1.00 0.00 N ATOM 731 CA THR A 51 -1.522 -14.481 7.392 1.00 0.00 C ATOM 732 C THR A 51 -1.182 -14.282 8.865 1.00 0.00 C ATOM 733 O THR A 51 -2.059 -14.002 9.682 1.00 0.00 O ATOM 734 CB THR A 51 -2.156 -15.873 7.207 1.00 0.00 C ATOM 735 OG1 THR A 51 -1.316 -16.876 7.789 1.00 0.00 O ATOM 736 CG2 THR A 51 -2.371 -16.178 5.732 1.00 0.00 C ATOM 0 H THR A 51 0.414 -14.973 6.759 1.00 0.00 H new ATOM 0 HA THR A 51 -2.237 -13.720 7.080 1.00 0.00 H new ATOM 0 HB THR A 51 -3.124 -15.876 7.708 1.00 0.00 H new ATOM 0 HG1 THR A 51 -1.727 -17.757 7.668 1.00 0.00 H new ATOM 0 HG21 THR A 51 -2.820 -17.166 5.626 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.035 -15.430 5.299 1.00 0.00 H new ATOM 0 HG23 THR A 51 -1.413 -16.157 5.213 1.00 0.00 H new ATOM 744 N LEU A 52 0.096 -14.428 9.197 1.00 0.00 N ATOM 745 CA LEU A 52 0.552 -14.263 10.573 1.00 0.00 C ATOM 746 C LEU A 52 0.033 -12.957 11.165 1.00 0.00 C ATOM 747 O LEU A 52 0.413 -11.871 10.729 1.00 0.00 O ATOM 748 CB LEU A 52 2.081 -14.291 10.632 1.00 0.00 C ATOM 749 CG LEU A 52 2.711 -15.669 10.430 1.00 0.00 C ATOM 750 CD1 LEU A 52 2.156 -16.664 11.438 1.00 0.00 C ATOM 751 CD2 LEU A 52 2.474 -16.160 9.009 1.00 0.00 C ATOM 0 H LEU A 52 0.834 -14.660 8.533 1.00 0.00 H new ATOM 0 HA LEU A 52 0.157 -15.090 11.162 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.471 -13.615 9.871 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.399 -13.901 11.599 1.00 0.00 H new ATOM 0 HG LEU A 52 3.786 -15.582 10.590 1.00 0.00 H new ATOM 0 HD11 LEU A 52 2.616 -17.639 11.278 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.377 -16.320 12.448 1.00 0.00 H new ATOM 0 HD13 LEU A 52 1.077 -16.747 11.311 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.929 -17.142 8.883 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.402 -16.230 8.822 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.920 -15.460 8.303 1.00 0.00 H new ATOM 763 N MET A 53 -0.839 -13.072 12.162 1.00 0.00 N ATOM 764 CA MET A 53 -1.410 -11.900 12.816 1.00 0.00 C ATOM 765 C MET A 53 -0.339 -10.846 13.076 1.00 0.00 C ATOM 766 O MET A 53 -0.557 -9.656 12.852 1.00 0.00 O ATOM 767 CB MET A 53 -2.080 -12.300 14.132 1.00 0.00 C ATOM 768 CG MET A 53 -3.499 -12.815 13.960 1.00 0.00 C ATOM 769 SD MET A 53 -3.572 -14.347 13.013 1.00 0.00 S ATOM 770 CE MET A 53 -4.411 -13.790 11.531 1.00 0.00 C ATOM 0 H MET A 53 -1.165 -13.964 12.534 1.00 0.00 H new ATOM 0 HA MET A 53 -2.160 -11.473 12.150 1.00 0.00 H new ATOM 0 HB2 MET A 53 -1.479 -13.070 14.617 1.00 0.00 H new ATOM 0 HB3 MET A 53 -2.093 -11.439 14.800 1.00 0.00 H new ATOM 0 HG2 MET A 53 -3.944 -12.978 14.942 1.00 0.00 H new ATOM 0 HG3 MET A 53 -4.099 -12.055 13.460 1.00 0.00 H new ATOM 0 HE1 MET A 53 -4.421 -14.594 10.795 1.00 0.00 H new ATOM 0 HE2 MET A 53 -5.435 -13.510 11.776 1.00 0.00 H new ATOM 0 HE3 MET A 53 -3.888 -12.927 11.119 1.00 0.00 H new ATOM 780 N GLY A 54 0.821 -11.292 13.551 1.00 0.00 N ATOM 781 CA GLY A 54 1.908 -10.374 13.834 1.00 0.00 C ATOM 782 C GLY A 54 2.403 -9.660 12.592 1.00 0.00 C ATOM 783 O GLY A 54 2.872 -8.524 12.664 1.00 0.00 O ATOM 0 H GLY A 54 1.026 -12.272 13.744 1.00 0.00 H new ATOM 0 HA2 GLY A 54 1.576 -9.637 14.565 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.734 -10.922 14.287 1.00 0.00 H new ATOM 787 N HIS A 55 2.302 -10.329 11.447 1.00 0.00 N ATOM 788 CA HIS A 55 2.744 -9.752 10.183 1.00 0.00 C ATOM 789 C HIS A 55 1.597 -9.028 9.485 1.00 0.00 C ATOM 790 O HIS A 55 1.644 -7.813 9.293 1.00 0.00 O ATOM 791 CB HIS A 55 3.306 -10.842 9.269 1.00 0.00 C ATOM 792 CG HIS A 55 4.312 -11.726 9.939 1.00 0.00 C ATOM 793 ND1 HIS A 55 4.849 -12.845 9.339 1.00 0.00 N ATOM 794 CD2 HIS A 55 4.881 -11.648 11.165 1.00 0.00 C ATOM 795 CE1 HIS A 55 5.703 -13.419 10.167 1.00 0.00 C ATOM 796 NE2 HIS A 55 5.742 -12.712 11.283 1.00 0.00 N ATOM 0 H HIS A 55 1.918 -11.271 11.369 1.00 0.00 H new ATOM 0 HA HIS A 55 3.530 -9.028 10.398 1.00 0.00 H new ATOM 0 HB2 HIS A 55 2.484 -11.455 8.901 1.00 0.00 H new ATOM 0 HB3 HIS A 55 3.768 -10.373 8.400 1.00 0.00 H new ATOM 0 HD1 HIS A 55 4.622 -13.178 8.402 1.00 0.00 H new ATOM 0 HD2 HIS A 55 4.693 -10.890 11.911 1.00 0.00 H new ATOM 0 HE1 HIS A 55 6.273 -14.314 9.966 1.00 0.00 H new ATOM 805 N GLN A 56 0.569 -9.782 9.109 1.00 0.00 N ATOM 806 CA GLN A 56 -0.589 -9.211 8.431 1.00 0.00 C ATOM 807 C GLN A 56 -0.909 -7.823 8.977 1.00 0.00 C ATOM 808 O GLN A 56 -1.129 -6.881 8.216 1.00 0.00 O ATOM 809 CB GLN A 56 -1.803 -10.128 8.590 1.00 0.00 C ATOM 810 CG GLN A 56 -1.934 -11.161 7.483 1.00 0.00 C ATOM 811 CD GLN A 56 -3.348 -11.692 7.345 1.00 0.00 C ATOM 812 OE1 GLN A 56 -4.153 -11.593 8.271 1.00 0.00 O ATOM 813 NE2 GLN A 56 -3.657 -12.258 6.185 1.00 0.00 N ATOM 0 H GLN A 56 0.514 -10.789 9.262 1.00 0.00 H new ATOM 0 HA GLN A 56 -0.350 -9.118 7.372 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -1.737 -10.642 9.549 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -2.707 -9.519 8.616 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -1.623 -10.716 6.538 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -1.256 -11.991 7.683 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -2.958 -12.318 5.445 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -4.594 -12.632 6.034 1.00 0.00 H new ATOM 822 N LYS A 57 -0.935 -7.705 10.300 1.00 0.00 N ATOM 823 CA LYS A 57 -1.228 -6.433 10.949 1.00 0.00 C ATOM 824 C LYS A 57 -0.303 -5.334 10.435 1.00 0.00 C ATOM 825 O LYS A 57 -0.753 -4.244 10.080 1.00 0.00 O ATOM 826 CB LYS A 57 -1.085 -6.566 12.467 1.00 0.00 C ATOM 827 CG LYS A 57 -2.151 -7.441 13.103 1.00 0.00 C ATOM 828 CD LYS A 57 -1.768 -7.847 14.517 1.00 0.00 C ATOM 829 CE LYS A 57 -2.014 -6.719 15.507 1.00 0.00 C ATOM 830 NZ LYS A 57 -2.325 -7.234 16.869 1.00 0.00 N ATOM 0 H LYS A 57 -0.757 -8.476 10.944 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.256 -6.160 10.710 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -0.103 -6.979 12.696 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.126 -5.574 12.916 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.100 -6.905 13.122 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.301 -8.333 12.495 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.343 -8.724 14.813 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -0.716 -8.132 14.543 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -1.133 -6.078 15.553 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -2.840 -6.101 15.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -2.486 -6.434 17.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -3.180 -7.825 16.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -1.526 -7.803 17.216 1.00 0.00 H new ATOM 844 N LYS A 58 0.992 -5.628 10.397 1.00 0.00 N ATOM 845 CA LYS A 58 1.982 -4.666 9.924 1.00 0.00 C ATOM 846 C LYS A 58 1.676 -4.229 8.495 1.00 0.00 C ATOM 847 O LYS A 58 1.370 -3.063 8.245 1.00 0.00 O ATOM 848 CB LYS A 58 3.385 -5.272 9.994 1.00 0.00 C ATOM 849 CG LYS A 58 4.112 -4.974 11.294 1.00 0.00 C ATOM 850 CD LYS A 58 3.373 -5.548 12.491 1.00 0.00 C ATOM 851 CE LYS A 58 2.438 -4.523 13.114 1.00 0.00 C ATOM 852 NZ LYS A 58 1.919 -4.975 14.434 1.00 0.00 N ATOM 0 H LYS A 58 1.381 -6.525 10.688 1.00 0.00 H new ATOM 0 HA LYS A 58 1.939 -3.789 10.570 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.312 -6.352 9.868 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.977 -4.893 9.161 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.118 -5.391 11.253 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.218 -3.896 11.414 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.801 -6.423 12.181 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.093 -5.886 13.237 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.966 -3.577 13.236 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.602 -4.337 12.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.286 -4.249 14.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.393 -5.864 14.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.715 -5.128 15.086 1.00 0.00 H new ATOM 866 N ILE A 59 1.759 -5.172 7.563 1.00 0.00 N ATOM 867 CA ILE A 59 1.488 -4.884 6.160 1.00 0.00 C ATOM 868 C ILE A 59 0.157 -4.158 5.994 1.00 0.00 C ATOM 869 O ILE A 59 0.112 -3.022 5.521 1.00 0.00 O ATOM 870 CB ILE A 59 1.466 -6.171 5.314 1.00 0.00 C ATOM 871 CG1 ILE A 59 2.810 -6.896 5.415 1.00 0.00 C ATOM 872 CG2 ILE A 59 1.141 -5.847 3.864 1.00 0.00 C ATOM 873 CD1 ILE A 59 2.787 -8.294 4.838 1.00 0.00 C ATOM 0 H ILE A 59 2.012 -6.142 7.754 1.00 0.00 H new ATOM 0 HA ILE A 59 2.296 -4.242 5.809 1.00 0.00 H new ATOM 0 HB ILE A 59 0.688 -6.829 5.701 1.00 0.00 H new ATOM 0 HG12 ILE A 59 3.569 -6.310 4.897 1.00 0.00 H new ATOM 0 HG13 ILE A 59 3.107 -6.949 6.462 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.129 -6.767 3.279 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.163 -5.369 3.808 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.898 -5.172 3.464 1.00 0.00 H new ATOM 0 HD11 ILE A 59 3.772 -8.748 4.944 1.00 0.00 H new ATOM 0 HD12 ILE A 59 2.051 -8.896 5.372 1.00 0.00 H new ATOM 0 HD13 ILE A 59 2.521 -8.247 3.782 1.00 0.00 H new ATOM 885 N LEU A 60 -0.925 -4.820 6.390 1.00 0.00 N ATOM 886 CA LEU A 60 -2.258 -4.237 6.287 1.00 0.00 C ATOM 887 C LEU A 60 -2.302 -2.860 6.942 1.00 0.00 C ATOM 888 O LEU A 60 -2.626 -1.864 6.296 1.00 0.00 O ATOM 889 CB LEU A 60 -3.291 -5.159 6.940 1.00 0.00 C ATOM 890 CG LEU A 60 -3.779 -6.309 6.060 1.00 0.00 C ATOM 891 CD1 LEU A 60 -2.609 -7.168 5.606 1.00 0.00 C ATOM 892 CD2 LEU A 60 -4.803 -7.152 6.805 1.00 0.00 C ATOM 0 H LEU A 60 -0.905 -5.760 6.785 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.498 -4.124 5.230 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.860 -5.576 7.850 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.151 -4.561 7.240 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.258 -5.887 5.176 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.976 -7.982 4.981 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.910 -6.558 5.034 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.101 -7.581 6.478 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -5.140 -7.966 6.164 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -4.349 -7.564 7.706 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.655 -6.530 7.080 1.00 0.00 H new ATOM 904 N GLY A 61 -1.972 -2.812 8.229 1.00 0.00 N ATOM 905 CA GLY A 61 -1.980 -1.553 8.950 1.00 0.00 C ATOM 906 C GLY A 61 -1.078 -0.515 8.314 1.00 0.00 C ATOM 907 O GLY A 61 -1.330 0.686 8.420 1.00 0.00 O ATOM 0 H GLY A 61 -1.699 -3.623 8.785 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -2.999 -1.168 8.991 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.662 -1.725 9.978 1.00 0.00 H new ATOM 911 N SER A 62 -0.022 -0.976 7.652 1.00 0.00 N ATOM 912 CA SER A 62 0.924 -0.078 7.001 1.00 0.00 C ATOM 913 C SER A 62 0.343 0.476 5.704 1.00 0.00 C ATOM 914 O SER A 62 0.689 1.578 5.277 1.00 0.00 O ATOM 915 CB SER A 62 2.237 -0.808 6.713 1.00 0.00 C ATOM 916 OG SER A 62 3.245 0.098 6.299 1.00 0.00 O ATOM 0 H SER A 62 0.200 -1.967 7.552 1.00 0.00 H new ATOM 0 HA SER A 62 1.120 0.755 7.676 1.00 0.00 H new ATOM 0 HB2 SER A 62 2.565 -1.338 7.607 1.00 0.00 H new ATOM 0 HB3 SER A 62 2.077 -1.558 5.938 1.00 0.00 H new ATOM 0 HG SER A 62 4.110 -0.363 6.277 1.00 0.00 H new ATOM 922 N ILE A 63 -0.543 -0.295 5.083 1.00 0.00 N ATOM 923 CA ILE A 63 -1.174 0.119 3.836 1.00 0.00 C ATOM 924 C ILE A 63 -2.372 1.026 4.100 1.00 0.00 C ATOM 925 O ILE A 63 -2.448 2.137 3.576 1.00 0.00 O ATOM 926 CB ILE A 63 -1.637 -1.095 3.009 1.00 0.00 C ATOM 927 CG1 ILE A 63 -0.431 -1.926 2.564 1.00 0.00 C ATOM 928 CG2 ILE A 63 -2.445 -0.639 1.804 1.00 0.00 C ATOM 929 CD1 ILE A 63 -0.802 -3.292 2.032 1.00 0.00 C ATOM 0 H ILE A 63 -0.840 -1.210 5.423 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.422 0.669 3.270 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.275 -1.719 3.634 1.00 0.00 H new ATOM 0 HG12 ILE A 63 0.112 -1.380 1.793 1.00 0.00 H new ATOM 0 HG13 ILE A 63 0.249 -2.046 3.408 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -2.765 -1.509 1.230 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.321 -0.085 2.142 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -1.829 0.004 1.175 1.00 0.00 H new ATOM 0 HD11 ILE A 63 0.102 -3.825 1.736 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.318 -3.857 2.808 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.457 -3.180 1.168 1.00 0.00 H new ATOM 941 N GLN A 64 -3.303 0.544 4.916 1.00 0.00 N ATOM 942 CA GLN A 64 -4.497 1.312 5.251 1.00 0.00 C ATOM 943 C GLN A 64 -4.153 2.780 5.477 1.00 0.00 C ATOM 944 O GLN A 64 -4.900 3.673 5.076 1.00 0.00 O ATOM 945 CB GLN A 64 -5.168 0.734 6.498 1.00 0.00 C ATOM 946 CG GLN A 64 -4.669 1.348 7.797 1.00 0.00 C ATOM 947 CD GLN A 64 -5.072 0.542 9.016 1.00 0.00 C ATOM 948 OE1 GLN A 64 -5.548 -0.588 8.898 1.00 0.00 O ATOM 949 NE2 GLN A 64 -4.883 1.119 10.196 1.00 0.00 N ATOM 0 H GLN A 64 -3.254 -0.374 5.357 1.00 0.00 H new ATOM 0 HA GLN A 64 -5.189 1.245 4.412 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -6.245 0.885 6.424 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -4.999 -0.342 6.526 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -3.583 1.429 7.762 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -5.061 2.361 7.890 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -4.486 2.057 10.247 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -5.135 0.624 11.052 1.00 0.00 H new ATOM 958 N THR A 65 -3.018 3.024 6.124 1.00 0.00 N ATOM 959 CA THR A 65 -2.576 4.384 6.406 1.00 0.00 C ATOM 960 C THR A 65 -1.897 5.005 5.190 1.00 0.00 C ATOM 961 O THR A 65 -1.968 6.215 4.978 1.00 0.00 O ATOM 962 CB THR A 65 -1.601 4.423 7.598 1.00 0.00 C ATOM 963 OG1 THR A 65 -1.236 5.776 7.889 1.00 0.00 O ATOM 964 CG2 THR A 65 -0.352 3.607 7.303 1.00 0.00 C ATOM 0 H THR A 65 -2.388 2.297 6.463 1.00 0.00 H new ATOM 0 HA THR A 65 -3.467 4.960 6.656 1.00 0.00 H new ATOM 0 HB THR A 65 -2.103 3.989 8.463 1.00 0.00 H new ATOM 0 HG1 THR A 65 -0.617 5.792 8.649 1.00 0.00 H new ATOM 0 HG21 THR A 65 0.321 3.650 8.159 1.00 0.00 H new ATOM 0 HG22 THR A 65 -0.631 2.571 7.112 1.00 0.00 H new ATOM 0 HG23 THR A 65 0.150 4.015 6.426 1.00 0.00 H new ATOM 972 N MET A 66 -1.240 4.168 4.393 1.00 0.00 N ATOM 973 CA MET A 66 -0.551 4.636 3.196 1.00 0.00 C ATOM 974 C MET A 66 -1.549 5.038 2.116 1.00 0.00 C ATOM 975 O MET A 66 -1.275 5.920 1.301 1.00 0.00 O ATOM 976 CB MET A 66 0.385 3.549 2.663 1.00 0.00 C ATOM 977 CG MET A 66 1.792 3.624 3.235 1.00 0.00 C ATOM 978 SD MET A 66 3.004 2.771 2.209 1.00 0.00 S ATOM 979 CE MET A 66 2.140 1.240 1.866 1.00 0.00 C ATOM 0 H MET A 66 -1.170 3.163 4.554 1.00 0.00 H new ATOM 0 HA MET A 66 0.038 5.513 3.465 1.00 0.00 H new ATOM 0 HB2 MET A 66 -0.040 2.571 2.891 1.00 0.00 H new ATOM 0 HB3 MET A 66 0.438 3.627 1.577 1.00 0.00 H new ATOM 0 HG2 MET A 66 2.082 4.669 3.340 1.00 0.00 H new ATOM 0 HG3 MET A 66 1.797 3.189 4.235 1.00 0.00 H new ATOM 0 HE1 MET A 66 2.764 0.603 1.239 1.00 0.00 H new ATOM 0 HE2 MET A 66 1.924 0.727 2.803 1.00 0.00 H new ATOM 0 HE3 MET A 66 1.206 1.457 1.347 1.00 0.00 H new