USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=17 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 33 SER OG : rot 180:sc= -0.946 USER MOD Set 1.2: A 36 MET CE :methyl 150:sc= -0.482 (180deg=-1.66!) USER MOD Set 2.1: A 19 MET CE :methyl -122:sc= -0.385 (180deg=-1.63!) USER MOD Set 2.2: A 22 TYR OH : rot -155:sc= 1.22 USER MOD Set 2.3: A 55 HIS : no HD1:sc= 0.685 K(o=1.5,f=-8!) USER MOD Single : A 9 THR OG1 : rot 150:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS :FLIP no HD1:sc= -4.1! C(o=-4.7!,f=-4.1!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl 152:sc= -4.17 (180deg=-5.37!) USER MOD Single : A 41 ASN : amide:sc= -3.97! C(o=-4!,f=-4.6!) USER MOD Single : A 43 GLN : amide:sc= -0.774 K(o=-0.77,f=-2.5!) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 160:sc= -1.55 (180deg=-3.29!) USER MOD Single : A 56 GLN : amide:sc= -3.5! C(o=-3.5!,f=-4.1!) USER MOD Single : A 57 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0128) USER MOD Single : A 58 LYS NZ :NH3+ 145:sc= -7.2! (180deg=-10.8!) USER MOD Single : A 62 SER OG : rot 64:sc= -7.39! USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -177:sc= -7.36! (180deg=-7.47!) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 7.777 4.172 -4.671 1.00 0.00 N ATOM 67 CA LEU A 8 8.703 3.145 -4.207 1.00 0.00 C ATOM 68 C LEU A 8 8.228 1.757 -4.622 1.00 0.00 C ATOM 69 O LEU A 8 7.205 1.612 -5.292 1.00 0.00 O ATOM 70 CB LEU A 8 8.852 3.214 -2.686 1.00 0.00 C ATOM 71 CG LEU A 8 7.564 2.974 -1.898 1.00 0.00 C ATOM 72 CD1 LEU A 8 7.263 1.487 -1.805 1.00 0.00 C ATOM 73 CD2 LEU A 8 7.668 3.586 -0.509 1.00 0.00 C ATOM 0 HA LEU A 8 9.673 3.329 -4.669 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.593 2.477 -2.375 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.246 4.195 -2.419 1.00 0.00 H new ATOM 0 HG LEU A 8 6.742 3.457 -2.427 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.343 1.337 -1.241 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.145 1.076 -2.808 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.085 0.980 -1.300 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.743 3.406 0.038 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.501 3.132 0.027 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.835 4.660 -0.596 1.00 0.00 H new ATOM 85 N THR A 9 8.978 0.736 -4.218 1.00 0.00 N ATOM 86 CA THR A 9 8.635 -0.642 -4.548 1.00 0.00 C ATOM 87 C THR A 9 8.061 -1.370 -3.338 1.00 0.00 C ATOM 88 O THR A 9 8.426 -1.084 -2.198 1.00 0.00 O ATOM 89 CB THR A 9 9.861 -1.417 -5.066 1.00 0.00 C ATOM 90 OG1 THR A 9 9.463 -2.715 -5.522 1.00 0.00 O ATOM 91 CG2 THR A 9 10.913 -1.557 -3.976 1.00 0.00 C ATOM 0 H THR A 9 9.827 0.838 -3.662 1.00 0.00 H new ATOM 0 HA THR A 9 7.882 -0.601 -5.335 1.00 0.00 H new ATOM 0 HB THR A 9 10.293 -0.858 -5.896 1.00 0.00 H new ATOM 0 HG1 THR A 9 10.059 -3.005 -6.244 1.00 0.00 H new ATOM 0 HG21 THR A 9 11.769 -2.108 -4.365 1.00 0.00 H new ATOM 0 HG22 THR A 9 11.235 -0.567 -3.652 1.00 0.00 H new ATOM 0 HG23 THR A 9 10.490 -2.096 -3.129 1.00 0.00 H new ATOM 99 N VAL A 10 7.162 -2.315 -3.594 1.00 0.00 N ATOM 100 CA VAL A 10 6.539 -3.086 -2.525 1.00 0.00 C ATOM 101 C VAL A 10 7.556 -3.463 -1.454 1.00 0.00 C ATOM 102 O VAL A 10 7.198 -3.711 -0.303 1.00 0.00 O ATOM 103 CB VAL A 10 5.883 -4.370 -3.068 1.00 0.00 C ATOM 104 CG1 VAL A 10 5.444 -5.271 -1.924 1.00 0.00 C ATOM 105 CG2 VAL A 10 4.706 -4.026 -3.969 1.00 0.00 C ATOM 0 H VAL A 10 6.849 -2.565 -4.532 1.00 0.00 H new ATOM 0 HA VAL A 10 5.770 -2.451 -2.084 1.00 0.00 H new ATOM 0 HB VAL A 10 6.620 -4.911 -3.662 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.983 -6.173 -2.327 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.311 -5.545 -1.323 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.723 -4.742 -1.301 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.254 -4.944 -4.344 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.965 -3.463 -3.401 1.00 0.00 H new ATOM 0 HG23 VAL A 10 5.054 -3.424 -4.808 1.00 0.00 H new ATOM 115 N GLY A 11 8.828 -3.502 -1.841 1.00 0.00 N ATOM 116 CA GLY A 11 9.878 -3.849 -0.901 1.00 0.00 C ATOM 117 C GLY A 11 10.242 -2.695 0.012 1.00 0.00 C ATOM 118 O GLY A 11 10.341 -2.865 1.228 1.00 0.00 O ATOM 0 H GLY A 11 9.149 -3.300 -2.788 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.556 -4.698 -0.298 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.764 -4.167 -1.451 1.00 0.00 H new ATOM 122 N ASP A 12 10.444 -1.520 -0.573 1.00 0.00 N ATOM 123 CA ASP A 12 10.801 -0.334 0.197 1.00 0.00 C ATOM 124 C ASP A 12 9.810 -0.107 1.335 1.00 0.00 C ATOM 125 O ASP A 12 10.194 -0.052 2.503 1.00 0.00 O ATOM 126 CB ASP A 12 10.843 0.896 -0.711 1.00 0.00 C ATOM 127 CG ASP A 12 12.221 1.138 -1.294 1.00 0.00 C ATOM 128 OD1 ASP A 12 13.191 1.223 -0.511 1.00 0.00 O ATOM 129 OD2 ASP A 12 12.331 1.241 -2.534 1.00 0.00 O ATOM 0 H ASP A 12 10.367 -1.363 -1.578 1.00 0.00 H new ATOM 0 HA ASP A 12 11.790 -0.494 0.626 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.126 0.770 -1.522 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.532 1.773 -0.144 1.00 0.00 H new ATOM 134 N TRP A 13 8.536 0.026 0.986 1.00 0.00 N ATOM 135 CA TRP A 13 7.491 0.248 1.978 1.00 0.00 C ATOM 136 C TRP A 13 7.478 -0.869 3.016 1.00 0.00 C ATOM 137 O TRP A 13 7.697 -0.629 4.203 1.00 0.00 O ATOM 138 CB TRP A 13 6.124 0.344 1.297 1.00 0.00 C ATOM 139 CG TRP A 13 5.038 -0.370 2.044 1.00 0.00 C ATOM 140 CD1 TRP A 13 4.582 -0.085 3.299 1.00 0.00 C ATOM 141 CD2 TRP A 13 4.272 -1.488 1.581 1.00 0.00 C ATOM 142 NE1 TRP A 13 3.580 -0.959 3.645 1.00 0.00 N ATOM 143 CE2 TRP A 13 3.370 -1.828 2.608 1.00 0.00 C ATOM 144 CE3 TRP A 13 4.259 -2.233 0.399 1.00 0.00 C ATOM 145 CZ2 TRP A 13 2.467 -2.882 2.486 1.00 0.00 C ATOM 146 CZ3 TRP A 13 3.363 -3.278 0.280 1.00 0.00 C ATOM 147 CH2 TRP A 13 2.477 -3.594 1.318 1.00 0.00 C ATOM 0 H TRP A 13 8.202 -0.016 0.023 1.00 0.00 H new ATOM 0 HA TRP A 13 7.703 1.188 2.487 1.00 0.00 H new ATOM 0 HB2 TRP A 13 5.852 1.394 1.190 1.00 0.00 H new ATOM 0 HB3 TRP A 13 6.197 -0.070 0.291 1.00 0.00 H new ATOM 0 HD1 TRP A 13 4.954 0.711 3.927 1.00 0.00 H new ATOM 0 HE1 TRP A 13 3.074 -0.960 4.531 1.00 0.00 H new ATOM 0 HE3 TRP A 13 4.937 -1.996 -0.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.783 -3.128 3.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.345 -3.861 -0.629 1.00 0.00 H new ATOM 0 HH2 TRP A 13 1.788 -4.416 1.194 1.00 0.00 H new ATOM 158 N LEU A 14 7.223 -2.091 2.560 1.00 0.00 N ATOM 159 CA LEU A 14 7.182 -3.246 3.450 1.00 0.00 C ATOM 160 C LEU A 14 8.389 -3.257 4.382 1.00 0.00 C ATOM 161 O LEU A 14 8.251 -3.447 5.591 1.00 0.00 O ATOM 162 CB LEU A 14 7.140 -4.541 2.636 1.00 0.00 C ATOM 163 CG LEU A 14 5.785 -4.866 2.006 1.00 0.00 C ATOM 164 CD1 LEU A 14 5.919 -6.002 1.004 1.00 0.00 C ATOM 165 CD2 LEU A 14 4.769 -5.220 3.082 1.00 0.00 C ATOM 0 H LEU A 14 7.042 -2.307 1.580 1.00 0.00 H new ATOM 0 HA LEU A 14 6.278 -3.176 4.056 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.886 -4.479 1.844 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.430 -5.369 3.283 1.00 0.00 H new ATOM 0 HG LEU A 14 5.432 -3.982 1.476 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.944 -6.218 0.567 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.614 -5.712 0.216 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.295 -6.891 1.510 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.810 -5.448 2.616 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.118 -6.089 3.640 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.650 -4.376 3.762 1.00 0.00 H new ATOM 177 N ASP A 15 9.571 -3.052 3.812 1.00 0.00 N ATOM 178 CA ASP A 15 10.804 -3.037 4.592 1.00 0.00 C ATOM 179 C ASP A 15 10.667 -2.126 5.808 1.00 0.00 C ATOM 180 O ASP A 15 11.099 -2.472 6.907 1.00 0.00 O ATOM 181 CB ASP A 15 11.976 -2.578 3.724 1.00 0.00 C ATOM 182 CG ASP A 15 13.319 -2.934 4.329 1.00 0.00 C ATOM 183 OD1 ASP A 15 13.462 -2.821 5.565 1.00 0.00 O ATOM 184 OD2 ASP A 15 14.229 -3.325 3.568 1.00 0.00 O ATOM 0 H ASP A 15 9.702 -2.894 2.813 1.00 0.00 H new ATOM 0 HA ASP A 15 10.996 -4.051 4.941 1.00 0.00 H new ATOM 0 HB2 ASP A 15 11.893 -3.033 2.737 1.00 0.00 H new ATOM 0 HB3 ASP A 15 11.919 -1.499 3.583 1.00 0.00 H new ATOM 189 N SER A 16 10.063 -0.960 5.601 1.00 0.00 N ATOM 190 CA SER A 16 9.874 0.004 6.679 1.00 0.00 C ATOM 191 C SER A 16 9.220 -0.656 7.890 1.00 0.00 C ATOM 192 O SER A 16 9.612 -0.412 9.031 1.00 0.00 O ATOM 193 CB SER A 16 9.016 1.176 6.199 1.00 0.00 C ATOM 194 OG SER A 16 9.105 2.273 7.092 1.00 0.00 O ATOM 0 H SER A 16 9.696 -0.660 4.698 1.00 0.00 H new ATOM 0 HA SER A 16 10.854 0.377 6.975 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.340 1.485 5.205 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.977 0.858 6.111 1.00 0.00 H new ATOM 0 HG SER A 16 8.549 3.009 6.762 1.00 0.00 H new ATOM 200 N ILE A 17 8.222 -1.494 7.631 1.00 0.00 N ATOM 201 CA ILE A 17 7.514 -2.191 8.698 1.00 0.00 C ATOM 202 C ILE A 17 8.102 -3.578 8.933 1.00 0.00 C ATOM 203 O ILE A 17 7.498 -4.413 9.606 1.00 0.00 O ATOM 204 CB ILE A 17 6.013 -2.329 8.382 1.00 0.00 C ATOM 205 CG1 ILE A 17 5.812 -3.132 7.095 1.00 0.00 C ATOM 206 CG2 ILE A 17 5.369 -0.956 8.262 1.00 0.00 C ATOM 207 CD1 ILE A 17 4.359 -3.374 6.754 1.00 0.00 C ATOM 0 H ILE A 17 7.885 -1.707 6.692 1.00 0.00 H new ATOM 0 HA ILE A 17 7.633 -1.591 9.600 1.00 0.00 H new ATOM 0 HB ILE A 17 5.532 -2.864 9.201 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.287 -2.603 6.269 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.319 -4.092 7.193 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.308 -1.070 8.038 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.486 -0.416 9.202 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.851 -0.397 7.460 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.293 -3.949 5.830 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.883 -3.930 7.562 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.852 -2.418 6.624 1.00 0.00 H new ATOM 219 N ARG A 18 9.285 -3.816 8.376 1.00 0.00 N ATOM 220 CA ARG A 18 9.955 -5.101 8.526 1.00 0.00 C ATOM 221 C ARG A 18 9.126 -6.222 7.906 1.00 0.00 C ATOM 222 O ARG A 18 9.090 -7.339 8.422 1.00 0.00 O ATOM 223 CB ARG A 18 10.210 -5.399 10.005 1.00 0.00 C ATOM 224 CG ARG A 18 11.452 -4.719 10.558 1.00 0.00 C ATOM 225 CD ARG A 18 12.706 -5.526 10.263 1.00 0.00 C ATOM 226 NE ARG A 18 12.896 -6.612 11.221 1.00 0.00 N ATOM 227 CZ ARG A 18 13.625 -7.694 10.970 1.00 0.00 C ATOM 228 NH1 ARG A 18 14.230 -7.833 9.798 1.00 0.00 N ATOM 229 NH2 ARG A 18 13.751 -8.639 11.893 1.00 0.00 N ATOM 0 H ARG A 18 9.799 -3.135 7.817 1.00 0.00 H new ATOM 0 HA ARG A 18 10.910 -5.047 8.004 1.00 0.00 H new ATOM 0 HB2 ARG A 18 9.344 -5.082 10.585 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.306 -6.477 10.139 1.00 0.00 H new ATOM 0 HG2 ARG A 18 11.548 -3.724 10.123 1.00 0.00 H new ATOM 0 HG3 ARG A 18 11.347 -4.588 11.635 1.00 0.00 H new ATOM 0 HD2 ARG A 18 12.643 -5.938 9.256 1.00 0.00 H new ATOM 0 HD3 ARG A 18 13.574 -4.867 10.285 1.00 0.00 H new ATOM 0 HE ARG A 18 12.444 -6.536 12.132 1.00 0.00 H new ATOM 0 HH11 ARG A 18 14.136 -7.108 9.087 1.00 0.00 H new ATOM 0 HH12 ARG A 18 14.789 -8.665 9.608 1.00 0.00 H new ATOM 0 HH21 ARG A 18 13.288 -8.535 12.796 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.311 -9.469 11.700 1.00 0.00 H new ATOM 243 N MET A 19 8.462 -5.916 6.797 1.00 0.00 N ATOM 244 CA MET A 19 7.633 -6.898 6.106 1.00 0.00 C ATOM 245 C MET A 19 8.130 -7.123 4.682 1.00 0.00 C ATOM 246 O MET A 19 7.605 -7.967 3.957 1.00 0.00 O ATOM 247 CB MET A 19 6.174 -6.440 6.083 1.00 0.00 C ATOM 248 CG MET A 19 5.497 -6.499 7.443 1.00 0.00 C ATOM 249 SD MET A 19 5.124 -8.186 7.959 1.00 0.00 S ATOM 250 CE MET A 19 6.208 -8.355 9.375 1.00 0.00 C ATOM 0 H MET A 19 8.481 -4.996 6.357 1.00 0.00 H new ATOM 0 HA MET A 19 7.701 -7.841 6.649 1.00 0.00 H new ATOM 0 HB2 MET A 19 6.129 -5.418 5.708 1.00 0.00 H new ATOM 0 HB3 MET A 19 5.617 -7.062 5.382 1.00 0.00 H new ATOM 0 HG2 MET A 19 6.142 -6.030 8.186 1.00 0.00 H new ATOM 0 HG3 MET A 19 4.574 -5.920 7.411 1.00 0.00 H new ATOM 0 HE1 MET A 19 6.882 -9.197 9.219 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.790 -7.442 9.499 1.00 0.00 H new ATOM 0 HE3 MET A 19 5.612 -8.529 10.271 1.00 0.00 H new ATOM 260 N GLY A 20 9.146 -6.361 4.287 1.00 0.00 N ATOM 261 CA GLY A 20 9.696 -6.493 2.950 1.00 0.00 C ATOM 262 C GLY A 20 9.990 -7.934 2.584 1.00 0.00 C ATOM 263 O GLY A 20 9.995 -8.294 1.406 1.00 0.00 O ATOM 0 H GLY A 20 9.598 -5.655 4.869 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.994 -6.074 2.229 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.613 -5.909 2.878 1.00 0.00 H new ATOM 267 N ARG A 21 10.238 -8.762 3.594 1.00 0.00 N ATOM 268 CA ARG A 21 10.537 -10.171 3.372 1.00 0.00 C ATOM 269 C ARG A 21 9.421 -10.845 2.579 1.00 0.00 C ATOM 270 O ARG A 21 9.663 -11.793 1.831 1.00 0.00 O ATOM 271 CB ARG A 21 10.734 -10.890 4.708 1.00 0.00 C ATOM 272 CG ARG A 21 9.434 -11.192 5.435 1.00 0.00 C ATOM 273 CD ARG A 21 9.672 -12.038 6.676 1.00 0.00 C ATOM 274 NE ARG A 21 10.240 -13.343 6.348 1.00 0.00 N ATOM 275 CZ ARG A 21 10.119 -14.413 7.125 1.00 0.00 C ATOM 276 NH1 ARG A 21 9.454 -14.334 8.269 1.00 0.00 N ATOM 277 NH2 ARG A 21 10.664 -15.566 6.758 1.00 0.00 N ATOM 0 H ARG A 21 10.238 -8.481 4.574 1.00 0.00 H new ATOM 0 HA ARG A 21 11.459 -10.234 2.794 1.00 0.00 H new ATOM 0 HB2 ARG A 21 11.268 -11.824 4.533 1.00 0.00 H new ATOM 0 HB3 ARG A 21 11.366 -10.277 5.351 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.949 -10.258 5.718 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.753 -11.714 4.763 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.344 -11.509 7.352 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.730 -12.176 7.207 1.00 0.00 H new ATOM 0 HE ARG A 21 10.758 -13.438 5.474 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.034 -13.450 8.554 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.363 -15.158 8.864 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.176 -15.631 5.878 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.571 -16.387 7.356 1.00 0.00 H new ATOM 291 N TYR A 22 8.200 -10.352 2.750 1.00 0.00 N ATOM 292 CA TYR A 22 7.046 -10.908 2.053 1.00 0.00 C ATOM 293 C TYR A 22 6.900 -10.294 0.664 1.00 0.00 C ATOM 294 O TYR A 22 6.126 -10.777 -0.162 1.00 0.00 O ATOM 295 CB TYR A 22 5.771 -10.671 2.864 1.00 0.00 C ATOM 296 CG TYR A 22 5.634 -11.588 4.059 1.00 0.00 C ATOM 297 CD1 TYR A 22 5.546 -12.965 3.895 1.00 0.00 C ATOM 298 CD2 TYR A 22 5.592 -11.078 5.350 1.00 0.00 C ATOM 299 CE1 TYR A 22 5.420 -13.807 4.984 1.00 0.00 C ATOM 300 CE2 TYR A 22 5.468 -11.912 6.444 1.00 0.00 C ATOM 301 CZ TYR A 22 5.382 -13.276 6.256 1.00 0.00 C ATOM 302 OH TYR A 22 5.257 -14.110 7.343 1.00 0.00 O ATOM 0 H TYR A 22 7.983 -9.568 3.365 1.00 0.00 H new ATOM 0 HA TYR A 22 7.204 -11.981 1.941 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.756 -9.636 3.207 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.907 -10.804 2.213 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.577 -13.384 2.900 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.657 -10.011 5.501 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.352 -14.875 4.839 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.439 -11.499 7.441 1.00 0.00 H new ATOM 0 HH TYR A 22 4.850 -13.619 8.087 1.00 0.00 H new ATOM 312 N ARG A 23 7.651 -9.226 0.415 1.00 0.00 N ATOM 313 CA ARG A 23 7.606 -8.544 -0.873 1.00 0.00 C ATOM 314 C ARG A 23 7.486 -9.548 -2.016 1.00 0.00 C ATOM 315 O ARG A 23 6.527 -9.514 -2.787 1.00 0.00 O ATOM 316 CB ARG A 23 8.858 -7.686 -1.064 1.00 0.00 C ATOM 317 CG ARG A 23 8.835 -6.849 -2.333 1.00 0.00 C ATOM 318 CD ARG A 23 10.236 -6.635 -2.884 1.00 0.00 C ATOM 319 NE ARG A 23 10.215 -6.021 -4.209 1.00 0.00 N ATOM 320 CZ ARG A 23 11.255 -6.021 -5.035 1.00 0.00 C ATOM 321 NH1 ARG A 23 12.392 -6.599 -4.675 1.00 0.00 N ATOM 322 NH2 ARG A 23 11.158 -5.441 -6.225 1.00 0.00 N ATOM 0 H ARG A 23 8.298 -8.814 1.088 1.00 0.00 H new ATOM 0 HA ARG A 23 6.727 -7.900 -0.884 1.00 0.00 H new ATOM 0 HB2 ARG A 23 8.970 -7.025 -0.205 1.00 0.00 H new ATOM 0 HB3 ARG A 23 9.734 -8.335 -1.083 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.219 -7.342 -3.085 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.373 -5.884 -2.125 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.802 -6.002 -2.200 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.755 -7.592 -2.936 1.00 0.00 H new ATOM 0 HE ARG A 23 9.355 -5.567 -4.517 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.470 -7.046 -3.761 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.189 -6.597 -5.312 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.285 -4.995 -6.505 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.957 -5.441 -6.859 1.00 0.00 H new ATOM 336 N ASP A 24 8.466 -10.440 -2.118 1.00 0.00 N ATOM 337 CA ASP A 24 8.470 -11.454 -3.166 1.00 0.00 C ATOM 338 C ASP A 24 7.068 -12.013 -3.387 1.00 0.00 C ATOM 339 O ASP A 24 6.676 -12.306 -4.517 1.00 0.00 O ATOM 340 CB ASP A 24 9.433 -12.586 -2.805 1.00 0.00 C ATOM 341 CG ASP A 24 10.856 -12.296 -3.239 1.00 0.00 C ATOM 342 OD1 ASP A 24 11.194 -12.594 -4.404 1.00 0.00 O ATOM 343 OD2 ASP A 24 11.633 -11.772 -2.413 1.00 0.00 O ATOM 0 H ASP A 24 9.267 -10.481 -1.488 1.00 0.00 H new ATOM 0 HA ASP A 24 8.804 -10.984 -4.091 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.411 -12.748 -1.727 1.00 0.00 H new ATOM 0 HB3 ASP A 24 9.095 -13.510 -3.273 1.00 0.00 H new ATOM 348 N HIS A 25 6.317 -12.160 -2.300 1.00 0.00 N ATOM 349 CA HIS A 25 4.958 -12.684 -2.376 1.00 0.00 C ATOM 350 C HIS A 25 4.069 -11.773 -3.217 1.00 0.00 C ATOM 351 O HIS A 25 3.518 -12.193 -4.234 1.00 0.00 O ATOM 352 CB HIS A 25 4.369 -12.836 -0.973 1.00 0.00 C ATOM 353 CG HIS A 25 5.198 -13.693 -0.065 1.00 0.00 C ATOM 354 ND1 HIS A 25 6.470 -13.545 0.374 1.00 0.00 N flip ATOM 355 CD2 HIS A 25 4.732 -14.861 0.500 1.00 0.00 C flip ATOM 356 CE1 HIS A 25 6.746 -14.616 1.188 1.00 0.00 C flip ATOM 357 NE2 HIS A 25 5.681 -15.394 1.248 1.00 0.00 N flip ATOM 0 H HIS A 25 6.626 -11.924 -1.357 1.00 0.00 H new ATOM 0 HA HIS A 25 4.999 -13.663 -2.854 1.00 0.00 H new ATOM 0 HB2 HIS A 25 4.258 -11.848 -0.526 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.370 -13.265 -1.052 1.00 0.00 H new ATOM 0 HD2 HIS A 25 3.745 -15.275 0.354 1.00 0.00 H new ATOM 0 HE1 HIS A 25 7.682 -14.793 1.697 1.00 0.00 H new ATOM 0 HE2 HIS A 25 5.604 -16.260 1.782 1.00 0.00 H new ATOM 366 N PHE A 26 3.935 -10.523 -2.785 1.00 0.00 N ATOM 367 CA PHE A 26 3.112 -9.553 -3.498 1.00 0.00 C ATOM 368 C PHE A 26 3.386 -9.604 -4.998 1.00 0.00 C ATOM 369 O PHE A 26 2.461 -9.601 -5.809 1.00 0.00 O ATOM 370 CB PHE A 26 3.375 -8.142 -2.968 1.00 0.00 C ATOM 371 CG PHE A 26 2.592 -7.810 -1.730 1.00 0.00 C ATOM 372 CD1 PHE A 26 3.068 -8.161 -0.478 1.00 0.00 C ATOM 373 CD2 PHE A 26 1.378 -7.148 -1.820 1.00 0.00 C ATOM 374 CE1 PHE A 26 2.350 -7.857 0.663 1.00 0.00 C ATOM 375 CE2 PHE A 26 0.655 -6.841 -0.683 1.00 0.00 C ATOM 376 CZ PHE A 26 1.141 -7.197 0.560 1.00 0.00 C ATOM 0 H PHE A 26 4.385 -10.158 -1.946 1.00 0.00 H new ATOM 0 HA PHE A 26 2.066 -9.808 -3.329 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.439 -8.035 -2.755 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.132 -7.419 -3.747 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.012 -8.679 -0.392 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.993 -6.869 -2.789 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.734 -8.135 1.634 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.289 -6.323 -0.766 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.577 -6.960 1.450 1.00 0.00 H new ATOM 386 N ALA A 27 4.664 -9.652 -5.358 1.00 0.00 N ATOM 387 CA ALA A 27 5.061 -9.706 -6.760 1.00 0.00 C ATOM 388 C ALA A 27 4.375 -10.861 -7.481 1.00 0.00 C ATOM 389 O ALA A 27 4.090 -10.778 -8.675 1.00 0.00 O ATOM 390 CB ALA A 27 6.573 -9.832 -6.875 1.00 0.00 C ATOM 0 H ALA A 27 5.442 -9.655 -4.699 1.00 0.00 H new ATOM 0 HA ALA A 27 4.747 -8.778 -7.237 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.856 -9.871 -7.927 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.047 -8.971 -6.404 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.901 -10.744 -6.377 1.00 0.00 H new ATOM 396 N ALA A 28 4.114 -11.938 -6.748 1.00 0.00 N ATOM 397 CA ALA A 28 3.460 -13.110 -7.318 1.00 0.00 C ATOM 398 C ALA A 28 1.961 -12.879 -7.476 1.00 0.00 C ATOM 399 O ALA A 28 1.367 -13.261 -8.484 1.00 0.00 O ATOM 400 CB ALA A 28 3.719 -14.333 -6.451 1.00 0.00 C ATOM 0 H ALA A 28 4.345 -12.024 -5.758 1.00 0.00 H new ATOM 0 HA ALA A 28 3.881 -13.285 -8.308 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.225 -15.200 -6.889 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.792 -14.517 -6.393 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.326 -14.159 -5.449 1.00 0.00 H new ATOM 406 N GLY A 29 1.354 -12.252 -6.473 1.00 0.00 N ATOM 407 CA GLY A 29 -0.071 -11.982 -6.521 1.00 0.00 C ATOM 408 C GLY A 29 -0.430 -10.941 -7.562 1.00 0.00 C ATOM 409 O GLY A 29 -1.598 -10.589 -7.722 1.00 0.00 O ATOM 0 H GLY A 29 1.824 -11.926 -5.628 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.606 -12.907 -6.737 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.406 -11.642 -5.541 1.00 0.00 H new ATOM 413 N GLY A 30 0.579 -10.446 -8.273 1.00 0.00 N ATOM 414 CA GLY A 30 0.343 -9.442 -9.295 1.00 0.00 C ATOM 415 C GLY A 30 0.546 -8.031 -8.779 1.00 0.00 C ATOM 416 O GLY A 30 0.083 -7.067 -9.389 1.00 0.00 O ATOM 0 H GLY A 30 1.554 -10.722 -8.160 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.014 -9.618 -10.135 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.674 -9.545 -9.673 1.00 0.00 H new ATOM 420 N TYR A 31 1.238 -7.909 -7.652 1.00 0.00 N ATOM 421 CA TYR A 31 1.497 -6.606 -7.052 1.00 0.00 C ATOM 422 C TYR A 31 2.996 -6.333 -6.968 1.00 0.00 C ATOM 423 O TYR A 31 3.713 -6.974 -6.200 1.00 0.00 O ATOM 424 CB TYR A 31 0.875 -6.531 -5.656 1.00 0.00 C ATOM 425 CG TYR A 31 -0.613 -6.798 -5.641 1.00 0.00 C ATOM 426 CD1 TYR A 31 -1.525 -5.768 -5.835 1.00 0.00 C ATOM 427 CD2 TYR A 31 -1.106 -8.080 -5.433 1.00 0.00 C ATOM 428 CE1 TYR A 31 -2.886 -6.008 -5.821 1.00 0.00 C ATOM 429 CE2 TYR A 31 -2.465 -8.329 -5.419 1.00 0.00 C ATOM 430 CZ TYR A 31 -3.351 -7.290 -5.614 1.00 0.00 C ATOM 431 OH TYR A 31 -4.705 -7.533 -5.600 1.00 0.00 O ATOM 0 H TYR A 31 1.630 -8.697 -7.136 1.00 0.00 H new ATOM 0 HA TYR A 31 1.042 -5.845 -7.687 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.372 -7.252 -5.007 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.063 -5.543 -5.236 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.164 -4.763 -5.999 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.415 -8.896 -5.280 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.582 -5.196 -5.971 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.832 -9.332 -5.256 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.865 -8.487 -5.443 1.00 0.00 H new ATOM 441 N SER A 32 3.462 -5.376 -7.764 1.00 0.00 N ATOM 442 CA SER A 32 4.876 -5.019 -7.784 1.00 0.00 C ATOM 443 C SER A 32 5.072 -3.556 -7.400 1.00 0.00 C ATOM 444 O SER A 32 6.197 -3.105 -7.182 1.00 0.00 O ATOM 445 CB SER A 32 5.470 -5.279 -9.170 1.00 0.00 C ATOM 446 OG SER A 32 4.829 -4.487 -10.155 1.00 0.00 O ATOM 0 H SER A 32 2.881 -4.834 -8.404 1.00 0.00 H new ATOM 0 HA SER A 32 5.393 -5.641 -7.053 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.537 -5.058 -9.159 1.00 0.00 H new ATOM 0 HB3 SER A 32 5.365 -6.334 -9.422 1.00 0.00 H new ATOM 0 HG SER A 32 5.227 -4.670 -11.032 1.00 0.00 H new ATOM 452 N SER A 33 3.969 -2.819 -7.319 1.00 0.00 N ATOM 453 CA SER A 33 4.018 -1.405 -6.964 1.00 0.00 C ATOM 454 C SER A 33 3.139 -1.118 -5.751 1.00 0.00 C ATOM 455 O SER A 33 2.382 -1.978 -5.301 1.00 0.00 O ATOM 456 CB SER A 33 3.571 -0.546 -8.148 1.00 0.00 C ATOM 457 OG SER A 33 2.162 -0.398 -8.167 1.00 0.00 O ATOM 0 H SER A 33 3.030 -3.177 -7.494 1.00 0.00 H new ATOM 0 HA SER A 33 5.048 -1.154 -6.710 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.042 0.435 -8.088 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.904 -1.003 -9.080 1.00 0.00 H new ATOM 0 HG SER A 33 1.902 0.156 -8.932 1.00 0.00 H new ATOM 463 N LEU A 34 3.244 0.098 -5.227 1.00 0.00 N ATOM 464 CA LEU A 34 2.459 0.501 -4.065 1.00 0.00 C ATOM 465 C LEU A 34 1.052 0.919 -4.478 1.00 0.00 C ATOM 466 O LEU A 34 0.072 0.577 -3.818 1.00 0.00 O ATOM 467 CB LEU A 34 3.151 1.651 -3.330 1.00 0.00 C ATOM 468 CG LEU A 34 4.221 1.225 -2.325 1.00 0.00 C ATOM 469 CD1 LEU A 34 3.629 1.114 -0.929 1.00 0.00 C ATOM 470 CD2 LEU A 34 4.852 -0.094 -2.744 1.00 0.00 C ATOM 0 H LEU A 34 3.865 0.822 -5.588 1.00 0.00 H new ATOM 0 HA LEU A 34 2.382 -0.355 -3.395 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.609 2.310 -4.067 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.394 2.235 -2.806 1.00 0.00 H new ATOM 0 HG LEU A 34 4.999 1.988 -2.308 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.406 0.810 -0.228 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.226 2.081 -0.627 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.830 0.372 -0.930 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.611 -0.381 -2.017 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.084 -0.866 -2.791 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.314 0.019 -3.725 1.00 0.00 H new ATOM 482 N GLY A 35 0.960 1.663 -5.577 1.00 0.00 N ATOM 483 CA GLY A 35 -0.331 2.116 -6.059 1.00 0.00 C ATOM 484 C GLY A 35 -1.362 1.006 -6.087 1.00 0.00 C ATOM 485 O GLY A 35 -2.496 1.192 -5.646 1.00 0.00 O ATOM 0 H GLY A 35 1.756 1.959 -6.141 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.690 2.925 -5.422 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.217 2.527 -7.062 1.00 0.00 H new ATOM 489 N MET A 36 -0.969 -0.151 -6.609 1.00 0.00 N ATOM 490 CA MET A 36 -1.869 -1.296 -6.693 1.00 0.00 C ATOM 491 C MET A 36 -2.007 -1.980 -5.337 1.00 0.00 C ATOM 492 O MET A 36 -2.991 -2.672 -5.077 1.00 0.00 O ATOM 493 CB MET A 36 -1.361 -2.296 -7.733 1.00 0.00 C ATOM 494 CG MET A 36 0.078 -2.730 -7.506 1.00 0.00 C ATOM 495 SD MET A 36 0.765 -3.622 -8.915 1.00 0.00 S ATOM 496 CE MET A 36 0.472 -2.447 -10.235 1.00 0.00 C ATOM 0 H MET A 36 -0.034 -0.321 -6.980 1.00 0.00 H new ATOM 0 HA MET A 36 -2.851 -0.933 -6.998 1.00 0.00 H new ATOM 0 HB2 MET A 36 -2.003 -3.176 -7.723 1.00 0.00 H new ATOM 0 HB3 MET A 36 -1.446 -1.851 -8.725 1.00 0.00 H new ATOM 0 HG2 MET A 36 0.691 -1.852 -7.303 1.00 0.00 H new ATOM 0 HG3 MET A 36 0.127 -3.364 -6.621 1.00 0.00 H new ATOM 0 HE1 MET A 36 1.244 -2.555 -10.996 1.00 0.00 H new ATOM 0 HE2 MET A 36 -0.505 -2.636 -10.680 1.00 0.00 H new ATOM 0 HE3 MET A 36 0.498 -1.434 -9.833 1.00 0.00 H new ATOM 506 N VAL A 37 -1.013 -1.783 -4.476 1.00 0.00 N ATOM 507 CA VAL A 37 -1.024 -2.381 -3.146 1.00 0.00 C ATOM 508 C VAL A 37 -1.968 -1.630 -2.214 1.00 0.00 C ATOM 509 O VAL A 37 -2.602 -2.227 -1.344 1.00 0.00 O ATOM 510 CB VAL A 37 0.386 -2.396 -2.527 1.00 0.00 C ATOM 511 CG1 VAL A 37 0.303 -2.501 -1.012 1.00 0.00 C ATOM 512 CG2 VAL A 37 1.208 -3.539 -3.104 1.00 0.00 C ATOM 0 H VAL A 37 -0.190 -1.214 -4.676 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.373 -3.407 -3.262 1.00 0.00 H new ATOM 0 HB VAL A 37 0.883 -1.458 -2.776 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.309 -2.510 -0.592 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.247 -1.647 -0.618 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.213 -3.422 -0.739 1.00 0.00 H new ATOM 0 HG21 VAL A 37 2.202 -3.535 -2.656 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.716 -4.487 -2.887 1.00 0.00 H new ATOM 0 HG23 VAL A 37 1.296 -3.415 -4.183 1.00 0.00 H new ATOM 522 N LEU A 38 -2.058 -0.318 -2.403 1.00 0.00 N ATOM 523 CA LEU A 38 -2.926 0.516 -1.579 1.00 0.00 C ATOM 524 C LEU A 38 -4.386 0.107 -1.741 1.00 0.00 C ATOM 525 O LEU A 38 -5.205 0.324 -0.848 1.00 0.00 O ATOM 526 CB LEU A 38 -2.752 1.990 -1.948 1.00 0.00 C ATOM 527 CG LEU A 38 -1.681 2.735 -1.151 1.00 0.00 C ATOM 528 CD1 LEU A 38 -0.485 1.834 -0.890 1.00 0.00 C ATOM 529 CD2 LEU A 38 -1.250 3.995 -1.887 1.00 0.00 C ATOM 0 H LEU A 38 -1.541 0.191 -3.120 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.642 0.374 -0.536 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.507 2.057 -3.008 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.706 2.499 -1.809 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.107 3.025 -0.191 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.266 2.382 -0.322 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.805 0.961 -0.321 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.058 1.512 -1.840 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.487 4.513 -1.306 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.843 3.726 -2.862 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -2.111 4.650 -2.022 1.00 0.00 H new ATOM 541 N ARG A 39 -4.705 -0.485 -2.888 1.00 0.00 N ATOM 542 CA ARG A 39 -6.067 -0.923 -3.169 1.00 0.00 C ATOM 543 C ARG A 39 -6.299 -2.340 -2.654 1.00 0.00 C ATOM 544 O ARG A 39 -7.440 -2.783 -2.519 1.00 0.00 O ATOM 545 CB ARG A 39 -6.345 -0.863 -4.672 1.00 0.00 C ATOM 546 CG ARG A 39 -5.671 0.308 -5.369 1.00 0.00 C ATOM 547 CD ARG A 39 -6.570 1.534 -5.394 1.00 0.00 C ATOM 548 NE ARG A 39 -7.810 1.289 -6.126 1.00 0.00 N ATOM 549 CZ ARG A 39 -8.931 1.973 -5.922 1.00 0.00 C ATOM 550 NH1 ARG A 39 -8.967 2.938 -5.015 1.00 0.00 N ATOM 551 NH2 ARG A 39 -10.019 1.691 -6.628 1.00 0.00 N ATOM 0 H ARG A 39 -4.039 -0.672 -3.637 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.752 -0.250 -2.653 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -6.009 -1.792 -5.133 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -7.421 -0.800 -4.832 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.739 0.549 -4.858 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.411 0.025 -6.389 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.805 1.832 -4.372 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.036 2.366 -5.854 1.00 0.00 H new ATOM 0 HE ARG A 39 -7.816 0.553 -6.832 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.133 3.158 -4.471 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.829 3.461 -4.861 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.995 0.949 -7.327 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.879 2.216 -6.471 1.00 0.00 H new ATOM 565 N MET A 40 -5.211 -3.047 -2.369 1.00 0.00 N ATOM 566 CA MET A 40 -5.296 -4.414 -1.868 1.00 0.00 C ATOM 567 C MET A 40 -5.991 -4.453 -0.511 1.00 0.00 C ATOM 568 O MET A 40 -6.359 -3.416 0.038 1.00 0.00 O ATOM 569 CB MET A 40 -3.899 -5.028 -1.757 1.00 0.00 C ATOM 570 CG MET A 40 -3.293 -5.404 -3.099 1.00 0.00 C ATOM 571 SD MET A 40 -1.716 -6.262 -2.932 1.00 0.00 S ATOM 572 CE MET A 40 -2.161 -7.571 -1.794 1.00 0.00 C ATOM 0 H MET A 40 -4.259 -2.696 -2.476 1.00 0.00 H new ATOM 0 HA MET A 40 -5.885 -4.997 -2.575 1.00 0.00 H new ATOM 0 HB2 MET A 40 -3.239 -4.321 -1.255 1.00 0.00 H new ATOM 0 HB3 MET A 40 -3.951 -5.917 -1.129 1.00 0.00 H new ATOM 0 HG2 MET A 40 -3.992 -6.039 -3.644 1.00 0.00 H new ATOM 0 HG3 MET A 40 -3.150 -4.502 -3.695 1.00 0.00 H new ATOM 0 HE1 MET A 40 -1.515 -8.433 -1.961 1.00 0.00 H new ATOM 0 HE2 MET A 40 -2.040 -7.219 -0.769 1.00 0.00 H new ATOM 0 HE3 MET A 40 -3.199 -7.859 -1.958 1.00 0.00 H new ATOM 582 N ASN A 41 -6.167 -5.657 0.024 1.00 0.00 N ATOM 583 CA ASN A 41 -6.819 -5.831 1.317 1.00 0.00 C ATOM 584 C ASN A 41 -6.557 -7.226 1.876 1.00 0.00 C ATOM 585 O ASN A 41 -6.067 -8.106 1.169 1.00 0.00 O ATOM 586 CB ASN A 41 -8.325 -5.596 1.188 1.00 0.00 C ATOM 587 CG ASN A 41 -8.658 -4.162 0.824 1.00 0.00 C ATOM 588 OD1 ASN A 41 -8.307 -3.229 1.547 1.00 0.00 O ATOM 589 ND2 ASN A 41 -9.338 -3.980 -0.302 1.00 0.00 N ATOM 0 H ASN A 41 -5.867 -6.526 -0.418 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.401 -5.098 2.007 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -8.730 -6.264 0.428 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.812 -5.851 2.129 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -9.590 -3.037 -0.599 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -9.608 -4.783 -0.870 1.00 0.00 H new ATOM 596 N ALA A 42 -6.887 -7.420 3.148 1.00 0.00 N ATOM 597 CA ALA A 42 -6.690 -8.708 3.801 1.00 0.00 C ATOM 598 C ALA A 42 -7.002 -9.859 2.850 1.00 0.00 C ATOM 599 O ALA A 42 -6.243 -10.823 2.759 1.00 0.00 O ATOM 600 CB ALA A 42 -7.553 -8.805 5.050 1.00 0.00 C ATOM 0 H ALA A 42 -7.292 -6.701 3.747 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.642 -8.784 4.090 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.395 -9.772 5.527 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.280 -8.010 5.744 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -8.603 -8.703 4.776 1.00 0.00 H new ATOM 606 N GLN A 43 -8.123 -9.750 2.145 1.00 0.00 N ATOM 607 CA GLN A 43 -8.535 -10.783 1.202 1.00 0.00 C ATOM 608 C GLN A 43 -7.426 -11.075 0.196 1.00 0.00 C ATOM 609 O GLN A 43 -7.142 -12.233 -0.110 1.00 0.00 O ATOM 610 CB GLN A 43 -9.806 -10.355 0.467 1.00 0.00 C ATOM 611 CG GLN A 43 -11.076 -10.562 1.277 1.00 0.00 C ATOM 612 CD GLN A 43 -11.381 -12.027 1.520 1.00 0.00 C ATOM 613 OE1 GLN A 43 -10.706 -12.691 2.307 1.00 0.00 O ATOM 614 NE2 GLN A 43 -12.402 -12.540 0.844 1.00 0.00 N ATOM 0 H GLN A 43 -8.762 -8.957 2.209 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.739 -11.693 1.766 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -9.724 -9.302 0.199 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.884 -10.916 -0.464 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -10.979 -10.051 2.235 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -11.915 -10.102 0.754 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -12.935 -11.953 0.202 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -12.654 -13.521 0.967 1.00 0.00 H new ATOM 623 N ASP A 44 -6.804 -10.019 -0.315 1.00 0.00 N ATOM 624 CA ASP A 44 -5.726 -10.162 -1.287 1.00 0.00 C ATOM 625 C ASP A 44 -4.423 -10.555 -0.598 1.00 0.00 C ATOM 626 O ASP A 44 -3.780 -11.534 -0.975 1.00 0.00 O ATOM 627 CB ASP A 44 -5.534 -8.858 -2.063 1.00 0.00 C ATOM 628 CG ASP A 44 -6.772 -8.462 -2.844 1.00 0.00 C ATOM 629 OD1 ASP A 44 -7.512 -9.367 -3.283 1.00 0.00 O ATOM 630 OD2 ASP A 44 -7.001 -7.246 -3.015 1.00 0.00 O ATOM 0 H ASP A 44 -7.028 -9.054 -0.072 1.00 0.00 H new ATOM 0 HA ASP A 44 -6.001 -10.953 -1.984 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -5.276 -8.059 -1.368 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.694 -8.967 -2.749 1.00 0.00 H new ATOM 635 N VAL A 45 -4.038 -9.783 0.414 1.00 0.00 N ATOM 636 CA VAL A 45 -2.811 -10.050 1.155 1.00 0.00 C ATOM 637 C VAL A 45 -2.745 -11.506 1.601 1.00 0.00 C ATOM 638 O VAL A 45 -1.762 -12.201 1.340 1.00 0.00 O ATOM 639 CB VAL A 45 -2.694 -9.140 2.393 1.00 0.00 C ATOM 640 CG1 VAL A 45 -1.559 -9.605 3.292 1.00 0.00 C ATOM 641 CG2 VAL A 45 -2.494 -7.692 1.972 1.00 0.00 C ATOM 0 H VAL A 45 -4.558 -8.968 0.739 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.981 -9.841 0.480 1.00 0.00 H new ATOM 0 HB VAL A 45 -3.623 -9.204 2.960 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.492 -8.950 4.161 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.751 -10.626 3.621 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.620 -9.572 2.739 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.413 -7.063 2.859 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.581 -7.607 1.383 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.344 -7.367 1.373 1.00 0.00 H new ATOM 651 N ARG A 46 -3.796 -11.962 2.274 1.00 0.00 N ATOM 652 CA ARG A 46 -3.857 -13.337 2.756 1.00 0.00 C ATOM 653 C ARG A 46 -3.394 -14.313 1.678 1.00 0.00 C ATOM 654 O ARG A 46 -2.607 -15.221 1.945 1.00 0.00 O ATOM 655 CB ARG A 46 -5.280 -13.683 3.195 1.00 0.00 C ATOM 656 CG ARG A 46 -5.340 -14.724 4.302 1.00 0.00 C ATOM 657 CD ARG A 46 -4.977 -16.107 3.786 1.00 0.00 C ATOM 658 NE ARG A 46 -5.835 -16.522 2.679 1.00 0.00 N ATOM 659 CZ ARG A 46 -7.101 -16.896 2.831 1.00 0.00 C ATOM 660 NH1 ARG A 46 -7.651 -16.908 4.037 1.00 0.00 N ATOM 661 NH2 ARG A 46 -7.818 -17.260 1.776 1.00 0.00 N ATOM 0 H ARG A 46 -4.617 -11.400 2.498 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.188 -13.425 3.612 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.777 -12.775 3.535 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.838 -14.049 2.333 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.658 -14.443 5.104 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.343 -14.745 4.729 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.937 -16.110 3.459 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -5.058 -16.830 4.598 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.441 -16.525 1.738 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.102 -16.630 4.851 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.623 -17.195 4.151 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -7.398 -17.253 0.847 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -8.790 -17.547 1.894 1.00 0.00 H new ATOM 675 N ALA A 47 -3.888 -14.118 0.460 1.00 0.00 N ATOM 676 CA ALA A 47 -3.525 -14.979 -0.659 1.00 0.00 C ATOM 677 C ALA A 47 -2.011 -15.053 -0.826 1.00 0.00 C ATOM 678 O ALA A 47 -1.465 -16.100 -1.170 1.00 0.00 O ATOM 679 CB ALA A 47 -4.176 -14.482 -1.941 1.00 0.00 C ATOM 0 H ALA A 47 -4.541 -13.371 0.223 1.00 0.00 H new ATOM 0 HA ALA A 47 -3.890 -15.984 -0.446 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -3.896 -15.135 -2.768 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.260 -14.488 -1.825 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.839 -13.467 -2.150 1.00 0.00 H new ATOM 685 N LEU A 48 -1.338 -13.933 -0.580 1.00 0.00 N ATOM 686 CA LEU A 48 0.114 -13.871 -0.704 1.00 0.00 C ATOM 687 C LEU A 48 0.782 -14.887 0.216 1.00 0.00 C ATOM 688 O LEU A 48 1.880 -15.367 -0.065 1.00 0.00 O ATOM 689 CB LEU A 48 0.613 -12.462 -0.376 1.00 0.00 C ATOM 690 CG LEU A 48 0.069 -11.356 -1.280 1.00 0.00 C ATOM 691 CD1 LEU A 48 0.846 -10.065 -1.073 1.00 0.00 C ATOM 692 CD2 LEU A 48 0.124 -11.785 -2.738 1.00 0.00 C ATOM 0 H LEU A 48 -1.775 -13.057 -0.294 1.00 0.00 H new ATOM 0 HA LEU A 48 0.378 -14.113 -1.734 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.348 -12.230 0.656 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.701 -12.456 -0.435 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.972 -11.175 -1.013 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.444 -9.290 -1.725 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.755 -9.748 -0.034 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.897 -10.231 -1.311 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.267 -10.986 -3.367 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.157 -11.994 -3.017 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.478 -12.683 -2.876 1.00 0.00 H new ATOM 704 N GLY A 49 0.112 -15.211 1.318 1.00 0.00 N ATOM 705 CA GLY A 49 0.657 -16.168 2.263 1.00 0.00 C ATOM 706 C GLY A 49 0.777 -15.597 3.662 1.00 0.00 C ATOM 707 O GLY A 49 0.771 -16.339 4.645 1.00 0.00 O ATOM 0 H GLY A 49 -0.798 -14.828 1.573 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.020 -17.052 2.288 1.00 0.00 H new ATOM 0 HA3 GLY A 49 1.640 -16.493 1.921 1.00 0.00 H new ATOM 711 N ILE A 50 0.889 -14.276 3.753 1.00 0.00 N ATOM 712 CA ILE A 50 1.012 -13.608 5.042 1.00 0.00 C ATOM 713 C ILE A 50 -0.300 -13.663 5.817 1.00 0.00 C ATOM 714 O ILE A 50 -1.223 -12.890 5.555 1.00 0.00 O ATOM 715 CB ILE A 50 1.435 -12.136 4.875 1.00 0.00 C ATOM 716 CG1 ILE A 50 2.516 -12.012 3.799 1.00 0.00 C ATOM 717 CG2 ILE A 50 1.930 -11.574 6.199 1.00 0.00 C ATOM 718 CD1 ILE A 50 1.962 -11.776 2.411 1.00 0.00 C ATOM 0 H ILE A 50 0.897 -13.648 2.949 1.00 0.00 H new ATOM 0 HA ILE A 50 1.784 -14.139 5.600 1.00 0.00 H new ATOM 0 HB ILE A 50 0.567 -11.557 4.559 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.184 -11.191 4.059 1.00 0.00 H new ATOM 0 HG13 ILE A 50 3.117 -12.922 3.792 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.225 -10.533 6.065 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.133 -11.632 6.940 1.00 0.00 H new ATOM 0 HG23 ILE A 50 2.787 -12.153 6.542 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.784 -11.698 1.700 1.00 0.00 H new ATOM 0 HD12 ILE A 50 1.317 -12.608 2.130 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.385 -10.851 2.402 1.00 0.00 H new ATOM 730 N THR A 51 -0.377 -14.581 6.775 1.00 0.00 N ATOM 731 CA THR A 51 -1.576 -14.737 7.590 1.00 0.00 C ATOM 732 C THR A 51 -1.284 -14.450 9.058 1.00 0.00 C ATOM 733 O THR A 51 -2.173 -14.058 9.813 1.00 0.00 O ATOM 734 CB THR A 51 -2.160 -16.157 7.463 1.00 0.00 C ATOM 735 OG1 THR A 51 -1.163 -17.129 7.796 1.00 0.00 O ATOM 736 CG2 THR A 51 -2.669 -16.408 6.051 1.00 0.00 C ATOM 0 H THR A 51 0.377 -15.228 7.006 1.00 0.00 H new ATOM 0 HA THR A 51 -2.306 -14.017 7.220 1.00 0.00 H new ATOM 0 HB THR A 51 -2.997 -16.245 8.155 1.00 0.00 H new ATOM 0 HG1 THR A 51 -1.543 -18.029 7.714 1.00 0.00 H new ATOM 0 HG21 THR A 51 -3.077 -17.417 5.985 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.449 -15.685 5.811 1.00 0.00 H new ATOM 0 HG23 THR A 51 -1.847 -16.302 5.344 1.00 0.00 H new ATOM 744 N LEU A 52 -0.032 -14.648 9.457 1.00 0.00 N ATOM 745 CA LEU A 52 0.378 -14.409 10.837 1.00 0.00 C ATOM 746 C LEU A 52 -0.053 -13.022 11.300 1.00 0.00 C ATOM 747 O LEU A 52 0.447 -12.009 10.811 1.00 0.00 O ATOM 748 CB LEU A 52 1.895 -14.557 10.972 1.00 0.00 C ATOM 749 CG LEU A 52 2.379 -15.962 11.330 1.00 0.00 C ATOM 750 CD1 LEU A 52 3.752 -16.223 10.732 1.00 0.00 C ATOM 751 CD2 LEU A 52 2.410 -16.146 12.840 1.00 0.00 C ATOM 0 H LEU A 52 0.716 -14.973 8.845 1.00 0.00 H new ATOM 0 HA LEU A 52 -0.110 -15.150 11.469 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.359 -14.258 10.032 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.246 -13.863 11.736 1.00 0.00 H new ATOM 0 HG LEU A 52 1.679 -16.684 10.909 1.00 0.00 H new ATOM 0 HD11 LEU A 52 4.080 -17.228 10.998 1.00 0.00 H new ATOM 0 HD12 LEU A 52 3.699 -16.134 9.647 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.463 -15.495 11.122 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.757 -17.152 13.077 1.00 0.00 H new ATOM 0 HD22 LEU A 52 3.087 -15.415 13.282 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.408 -16.003 13.245 1.00 0.00 H new ATOM 763 N MET A 53 -0.986 -12.984 12.246 1.00 0.00 N ATOM 764 CA MET A 53 -1.485 -11.720 12.776 1.00 0.00 C ATOM 765 C MET A 53 -0.342 -10.734 12.997 1.00 0.00 C ATOM 766 O MET A 53 -0.423 -9.575 12.594 1.00 0.00 O ATOM 767 CB MET A 53 -2.233 -11.954 14.090 1.00 0.00 C ATOM 768 CG MET A 53 -3.659 -12.445 13.899 1.00 0.00 C ATOM 769 SD MET A 53 -3.734 -14.167 13.369 1.00 0.00 S ATOM 770 CE MET A 53 -4.227 -13.974 11.658 1.00 0.00 C ATOM 0 H MET A 53 -1.411 -13.813 12.661 1.00 0.00 H new ATOM 0 HA MET A 53 -2.173 -11.294 12.045 1.00 0.00 H new ATOM 0 HB2 MET A 53 -1.684 -12.682 14.686 1.00 0.00 H new ATOM 0 HB3 MET A 53 -2.251 -11.024 14.659 1.00 0.00 H new ATOM 0 HG2 MET A 53 -4.207 -12.333 14.835 1.00 0.00 H new ATOM 0 HG3 MET A 53 -4.159 -11.819 13.160 1.00 0.00 H new ATOM 0 HE1 MET A 53 -3.979 -14.879 11.104 1.00 0.00 H new ATOM 0 HE2 MET A 53 -5.302 -13.800 11.606 1.00 0.00 H new ATOM 0 HE3 MET A 53 -3.701 -13.125 11.221 1.00 0.00 H new ATOM 780 N GLY A 54 0.723 -11.204 13.641 1.00 0.00 N ATOM 781 CA GLY A 54 1.867 -10.350 13.904 1.00 0.00 C ATOM 782 C GLY A 54 2.355 -9.635 12.660 1.00 0.00 C ATOM 783 O GLY A 54 2.811 -8.493 12.730 1.00 0.00 O ATOM 0 H GLY A 54 0.814 -12.160 13.985 1.00 0.00 H new ATOM 0 HA2 GLY A 54 1.600 -9.613 14.662 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.678 -10.951 14.316 1.00 0.00 H new ATOM 787 N HIS A 55 2.261 -10.307 11.517 1.00 0.00 N ATOM 788 CA HIS A 55 2.698 -9.729 10.251 1.00 0.00 C ATOM 789 C HIS A 55 1.528 -9.082 9.517 1.00 0.00 C ATOM 790 O HIS A 55 1.533 -7.878 9.262 1.00 0.00 O ATOM 791 CB HIS A 55 3.338 -10.802 9.370 1.00 0.00 C ATOM 792 CG HIS A 55 4.427 -11.569 10.055 1.00 0.00 C ATOM 793 ND1 HIS A 55 4.901 -12.778 9.592 1.00 0.00 N ATOM 794 CD2 HIS A 55 5.135 -11.292 11.175 1.00 0.00 C ATOM 795 CE1 HIS A 55 5.854 -13.213 10.398 1.00 0.00 C ATOM 796 NE2 HIS A 55 6.015 -12.329 11.366 1.00 0.00 N ATOM 0 H HIS A 55 1.886 -11.253 11.441 1.00 0.00 H new ATOM 0 HA HIS A 55 3.438 -8.959 10.468 1.00 0.00 H new ATOM 0 HB2 HIS A 55 2.566 -11.498 9.041 1.00 0.00 H new ATOM 0 HB3 HIS A 55 3.744 -10.331 8.475 1.00 0.00 H new ATOM 0 HD2 HIS A 55 5.028 -10.419 11.801 1.00 0.00 H new ATOM 0 HE1 HIS A 55 6.407 -14.134 10.284 1.00 0.00 H new ATOM 0 HE2 HIS A 55 6.685 -12.404 12.132 1.00 0.00 H new ATOM 805 N GLN A 56 0.528 -9.890 9.179 1.00 0.00 N ATOM 806 CA GLN A 56 -0.648 -9.395 8.473 1.00 0.00 C ATOM 807 C GLN A 56 -1.031 -8.002 8.962 1.00 0.00 C ATOM 808 O GLN A 56 -1.422 -7.141 8.174 1.00 0.00 O ATOM 809 CB GLN A 56 -1.824 -10.356 8.661 1.00 0.00 C ATOM 810 CG GLN A 56 -1.930 -11.408 7.569 1.00 0.00 C ATOM 811 CD GLN A 56 -3.336 -11.952 7.418 1.00 0.00 C ATOM 812 OE1 GLN A 56 -4.137 -11.905 8.352 1.00 0.00 O ATOM 813 NE2 GLN A 56 -3.646 -12.473 6.236 1.00 0.00 N ATOM 0 H GLN A 56 0.509 -10.889 9.382 1.00 0.00 H new ATOM 0 HA GLN A 56 -0.404 -9.333 7.412 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -1.725 -10.854 9.625 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -2.750 -9.782 8.692 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -1.608 -10.976 6.621 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -1.249 -12.229 7.793 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -2.952 -12.492 5.489 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -4.578 -12.854 6.075 1.00 0.00 H new ATOM 822 N LYS A 57 -0.917 -7.787 10.268 1.00 0.00 N ATOM 823 CA LYS A 57 -1.250 -6.499 10.864 1.00 0.00 C ATOM 824 C LYS A 57 -0.335 -5.400 10.332 1.00 0.00 C ATOM 825 O LYS A 57 -0.799 -4.337 9.920 1.00 0.00 O ATOM 826 CB LYS A 57 -1.140 -6.575 12.389 1.00 0.00 C ATOM 827 CG LYS A 57 -2.382 -7.133 13.061 1.00 0.00 C ATOM 828 CD LYS A 57 -2.577 -6.545 14.448 1.00 0.00 C ATOM 829 CE LYS A 57 -3.881 -7.017 15.075 1.00 0.00 C ATOM 830 NZ LYS A 57 -5.063 -6.344 14.469 1.00 0.00 N ATOM 0 H LYS A 57 -0.596 -8.489 10.935 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.277 -6.256 10.592 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -0.284 -7.196 12.653 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -0.942 -5.577 12.781 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.257 -6.918 12.447 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.302 -8.218 13.133 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.741 -6.830 15.086 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -2.574 -5.457 14.387 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -3.974 -8.096 14.951 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.861 -6.820 16.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.924 -6.628 14.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -4.947 -5.313 14.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.146 -6.621 13.470 1.00 0.00 H new ATOM 844 N LYS A 58 0.967 -5.665 10.342 1.00 0.00 N ATOM 845 CA LYS A 58 1.948 -4.701 9.859 1.00 0.00 C ATOM 846 C LYS A 58 1.655 -4.304 8.415 1.00 0.00 C ATOM 847 O LYS A 58 1.330 -3.151 8.132 1.00 0.00 O ATOM 848 CB LYS A 58 3.360 -5.282 9.963 1.00 0.00 C ATOM 849 CG LYS A 58 4.098 -4.865 11.223 1.00 0.00 C ATOM 850 CD LYS A 58 3.507 -5.521 12.459 1.00 0.00 C ATOM 851 CE LYS A 58 2.599 -4.566 13.217 1.00 0.00 C ATOM 852 NZ LYS A 58 1.173 -4.720 12.815 1.00 0.00 N ATOM 0 H LYS A 58 1.367 -6.540 10.680 1.00 0.00 H new ATOM 0 HA LYS A 58 1.882 -3.810 10.483 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.299 -6.370 9.931 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.938 -4.969 9.093 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.150 -5.135 11.135 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.054 -3.781 11.329 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.943 -6.407 12.167 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.311 -5.857 13.114 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.696 -4.746 14.288 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.919 -3.540 13.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.561 -4.566 13.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.943 -4.023 12.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.019 -5.679 12.444 1.00 0.00 H new ATOM 866 N ILE A 59 1.772 -5.267 7.507 1.00 0.00 N ATOM 867 CA ILE A 59 1.517 -5.018 6.093 1.00 0.00 C ATOM 868 C ILE A 59 0.216 -4.246 5.897 1.00 0.00 C ATOM 869 O ILE A 59 0.227 -3.086 5.488 1.00 0.00 O ATOM 870 CB ILE A 59 1.446 -6.333 5.294 1.00 0.00 C ATOM 871 CG1 ILE A 59 2.771 -7.090 5.397 1.00 0.00 C ATOM 872 CG2 ILE A 59 1.102 -6.051 3.839 1.00 0.00 C ATOM 873 CD1 ILE A 59 2.739 -8.456 4.747 1.00 0.00 C ATOM 0 H ILE A 59 2.042 -6.226 7.725 1.00 0.00 H new ATOM 0 HA ILE A 59 2.350 -4.421 5.722 1.00 0.00 H new ATOM 0 HB ILE A 59 0.659 -6.957 5.718 1.00 0.00 H new ATOM 0 HG12 ILE A 59 3.557 -6.494 4.933 1.00 0.00 H new ATOM 0 HG13 ILE A 59 3.035 -7.203 6.449 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.056 -6.990 3.288 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.136 -5.550 3.784 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.868 -5.411 3.401 1.00 0.00 H new ATOM 0 HD11 ILE A 59 3.712 -8.935 4.859 1.00 0.00 H new ATOM 0 HD12 ILE A 59 1.976 -9.069 5.226 1.00 0.00 H new ATOM 0 HD13 ILE A 59 2.506 -8.349 3.687 1.00 0.00 H new ATOM 885 N LEU A 60 -0.903 -4.898 6.193 1.00 0.00 N ATOM 886 CA LEU A 60 -2.213 -4.272 6.051 1.00 0.00 C ATOM 887 C LEU A 60 -2.259 -2.935 6.783 1.00 0.00 C ATOM 888 O LEU A 60 -2.524 -1.895 6.182 1.00 0.00 O ATOM 889 CB LEU A 60 -3.305 -5.200 6.589 1.00 0.00 C ATOM 890 CG LEU A 60 -3.796 -6.260 5.603 1.00 0.00 C ATOM 891 CD1 LEU A 60 -4.411 -5.606 4.376 1.00 0.00 C ATOM 892 CD2 LEU A 60 -2.655 -7.183 5.201 1.00 0.00 C ATOM 0 H LEU A 60 -0.930 -5.859 6.533 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.389 -4.091 4.991 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.928 -5.701 7.480 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.155 -4.593 6.900 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.565 -6.856 6.095 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -4.754 -6.377 3.686 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -5.256 -4.987 4.678 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.664 -4.984 3.882 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -3.023 -7.931 4.499 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.864 -6.600 4.729 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.260 -7.680 6.087 1.00 0.00 H new ATOM 904 N GLY A 61 -1.999 -2.971 8.087 1.00 0.00 N ATOM 905 CA GLY A 61 -2.017 -1.757 8.881 1.00 0.00 C ATOM 906 C GLY A 61 -1.188 -0.648 8.262 1.00 0.00 C ATOM 907 O GLY A 61 -1.500 0.532 8.422 1.00 0.00 O ATOM 0 H GLY A 61 -1.776 -3.820 8.607 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.046 -1.417 8.996 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.640 -1.974 9.880 1.00 0.00 H new ATOM 911 N SER A 62 -0.128 -1.027 7.556 1.00 0.00 N ATOM 912 CA SER A 62 0.751 -0.056 6.916 1.00 0.00 C ATOM 913 C SER A 62 0.120 0.490 5.639 1.00 0.00 C ATOM 914 O SER A 62 0.334 1.646 5.273 1.00 0.00 O ATOM 915 CB SER A 62 2.105 -0.694 6.597 1.00 0.00 C ATOM 916 OG SER A 62 2.733 -1.173 7.774 1.00 0.00 O ATOM 0 H SER A 62 0.143 -2.000 7.413 1.00 0.00 H new ATOM 0 HA SER A 62 0.902 0.772 7.609 1.00 0.00 H new ATOM 0 HB2 SER A 62 1.967 -1.516 5.895 1.00 0.00 H new ATOM 0 HB3 SER A 62 2.749 0.037 6.109 1.00 0.00 H new ATOM 0 HG SER A 62 2.193 -1.893 8.163 1.00 0.00 H new ATOM 922 N ILE A 63 -0.658 -0.351 4.965 1.00 0.00 N ATOM 923 CA ILE A 63 -1.321 0.047 3.730 1.00 0.00 C ATOM 924 C ILE A 63 -2.490 0.985 4.011 1.00 0.00 C ATOM 925 O ILE A 63 -2.562 2.084 3.461 1.00 0.00 O ATOM 926 CB ILE A 63 -1.836 -1.176 2.948 1.00 0.00 C ATOM 927 CG1 ILE A 63 -0.663 -2.044 2.487 1.00 0.00 C ATOM 928 CG2 ILE A 63 -2.672 -0.731 1.758 1.00 0.00 C ATOM 929 CD1 ILE A 63 -1.084 -3.395 1.952 1.00 0.00 C ATOM 0 H ILE A 63 -0.844 -1.311 5.254 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.577 0.567 3.127 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.467 -1.771 3.608 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -0.110 -1.512 1.713 1.00 0.00 H new ATOM 0 HG13 ILE A 63 0.021 -2.190 3.323 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -3.028 -1.607 1.216 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.525 -0.150 2.109 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -2.063 -0.117 1.095 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.201 -3.956 1.644 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.611 -3.947 2.731 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.744 -3.258 1.095 1.00 0.00 H new ATOM 941 N GLN A 64 -3.402 0.544 4.871 1.00 0.00 N ATOM 942 CA GLN A 64 -4.568 1.345 5.226 1.00 0.00 C ATOM 943 C GLN A 64 -4.181 2.805 5.436 1.00 0.00 C ATOM 944 O GLN A 64 -4.960 3.714 5.146 1.00 0.00 O ATOM 945 CB GLN A 64 -5.227 0.793 6.491 1.00 0.00 C ATOM 946 CG GLN A 64 -4.673 1.389 7.775 1.00 0.00 C ATOM 947 CD GLN A 64 -5.457 0.964 9.001 1.00 0.00 C ATOM 948 OE1 GLN A 64 -6.688 0.927 8.982 1.00 0.00 O ATOM 949 NE2 GLN A 64 -4.747 0.641 10.076 1.00 0.00 N ATOM 0 H GLN A 64 -3.356 -0.363 5.335 1.00 0.00 H new ATOM 0 HA GLN A 64 -5.279 1.291 4.402 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -6.299 0.984 6.445 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -5.096 -0.289 6.516 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -3.632 1.088 7.892 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -4.684 2.476 7.701 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -3.728 0.686 10.047 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -5.220 0.348 10.931 1.00 0.00 H new ATOM 958 N THR A 65 -2.971 3.025 5.942 1.00 0.00 N ATOM 959 CA THR A 65 -2.481 4.375 6.192 1.00 0.00 C ATOM 960 C THR A 65 -1.808 4.954 4.953 1.00 0.00 C ATOM 961 O THR A 65 -1.923 6.147 4.674 1.00 0.00 O ATOM 962 CB THR A 65 -1.483 4.401 7.365 1.00 0.00 C ATOM 963 OG1 THR A 65 -1.066 5.747 7.623 1.00 0.00 O ATOM 964 CG2 THR A 65 -0.268 3.538 7.061 1.00 0.00 C ATOM 0 H THR A 65 -2.313 2.285 6.187 1.00 0.00 H new ATOM 0 HA THR A 65 -3.348 4.984 6.448 1.00 0.00 H new ATOM 0 HB THR A 65 -1.982 4.000 8.247 1.00 0.00 H new ATOM 0 HG1 THR A 65 -0.433 5.756 8.371 1.00 0.00 H new ATOM 0 HG21 THR A 65 0.423 3.572 7.904 1.00 0.00 H new ATOM 0 HG22 THR A 65 -0.585 2.509 6.893 1.00 0.00 H new ATOM 0 HG23 THR A 65 0.231 3.914 6.168 1.00 0.00 H new ATOM 972 N MET A 66 -1.106 4.102 4.214 1.00 0.00 N ATOM 973 CA MET A 66 -0.416 4.530 3.003 1.00 0.00 C ATOM 974 C MET A 66 -1.401 5.106 1.991 1.00 0.00 C ATOM 975 O MET A 66 -1.088 6.064 1.283 1.00 0.00 O ATOM 976 CB MET A 66 0.344 3.356 2.381 1.00 0.00 C ATOM 977 CG MET A 66 1.751 3.184 2.930 1.00 0.00 C ATOM 978 SD MET A 66 2.823 2.259 1.814 1.00 0.00 S ATOM 979 CE MET A 66 1.883 0.748 1.616 1.00 0.00 C ATOM 0 H MET A 66 -1.000 3.111 4.432 1.00 0.00 H new ATOM 0 HA MET A 66 0.295 5.310 3.276 1.00 0.00 H new ATOM 0 HB2 MET A 66 -0.219 2.438 2.552 1.00 0.00 H new ATOM 0 HB3 MET A 66 0.399 3.500 1.302 1.00 0.00 H new ATOM 0 HG2 MET A 66 2.187 4.166 3.116 1.00 0.00 H new ATOM 0 HG3 MET A 66 1.702 2.670 3.890 1.00 0.00 H new ATOM 0 HE1 MET A 66 2.443 0.050 0.993 1.00 0.00 H new ATOM 0 HE2 MET A 66 1.705 0.300 2.593 1.00 0.00 H new ATOM 0 HE3 MET A 66 0.928 0.973 1.141 1.00 0.00 H new