USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 413 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 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 40 MET CE :methyl -161:sc= 0 (180deg=0) USER MOD Set 2.1: A 34 CYS SG : rot 60:sc= -0.623! USER MOD Set 2.2: A 37 CYS SG : rot -40:sc= 0.134 USER MOD Set 2.3: A 56 HIS : no HE2:sc= -1.93 K(o=-3.9,f=-6.9!) USER MOD Set 2.4: A 59 CYS SG : rot 173:sc= -1.47 USER MOD Set 3.1: A 8 CYS SG : rot -30:sc= 0.109 USER MOD Set 3.2: A 11 CYS SG : rot -65:sc= -0.61 USER MOD Set 3.3: A 28 HIS : no HE2:sc= -3.45 K(o=-5.6,f=-7.1!) USER MOD Set 3.4: A 31 CYS SG : rot -160:sc= -1.61! USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 26:sc= 1.07 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -1.26 K(o=-1.3,f=-1.8) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.643 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 MET CE :methyl -117:sc= -0.569 (180deg=-2.97!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 69:sc= 0.4 USER MOD Single : A 61 GLN : amide:sc= -0.0119 X(o=-0.012,f=-0.069) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 7.594 13.204 3.848 1.00 0.00 N ATOM 60 CA GLY A 7 7.873 12.485 2.618 1.00 0.00 C ATOM 61 C GLY A 7 7.247 11.105 2.599 1.00 0.00 C ATOM 62 O GLY A 7 6.134 10.926 2.102 1.00 0.00 O ATOM 0 HA2 GLY A 7 7.500 13.061 1.771 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.952 12.393 2.491 1.00 0.00 H new ATOM 66 N CYS A 8 7.963 10.125 3.139 1.00 0.00 N ATOM 67 CA CYS A 8 7.473 8.752 3.180 1.00 0.00 C ATOM 68 C CYS A 8 6.928 8.410 4.564 1.00 0.00 C ATOM 69 O CYS A 8 7.289 9.041 5.558 1.00 0.00 O ATOM 70 CB CYS A 8 8.591 7.778 2.805 1.00 0.00 C ATOM 71 SG CYS A 8 8.003 6.224 2.058 1.00 0.00 S ATOM 0 H CYS A 8 8.885 10.256 3.555 1.00 0.00 H new ATOM 0 HA CYS A 8 6.663 8.660 2.457 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.269 8.270 2.108 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.169 7.543 3.699 1.00 0.00 H new ATOM 0 HG CYS A 8 6.826 5.934 2.529 1.00 0.00 H new ATOM 76 N ASP A 9 6.057 7.409 4.621 1.00 0.00 N ATOM 77 CA ASP A 9 5.464 6.982 5.882 1.00 0.00 C ATOM 78 C ASP A 9 5.950 5.588 6.267 1.00 0.00 C ATOM 79 O ASP A 9 5.929 5.214 7.440 1.00 0.00 O ATOM 80 CB ASP A 9 3.937 6.994 5.782 1.00 0.00 C ATOM 81 CG ASP A 9 3.277 6.235 6.916 1.00 0.00 C ATOM 82 OD1 ASP A 9 3.407 4.993 6.955 1.00 0.00 O ATOM 83 OD2 ASP A 9 2.630 6.882 7.765 1.00 0.00 O ATOM 0 H ASP A 9 5.746 6.878 3.808 1.00 0.00 H new ATOM 0 HA ASP A 9 5.775 7.682 6.657 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.584 8.025 5.785 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.635 6.556 4.831 1.00 0.00 H new ATOM 88 N SER A 10 6.385 4.822 5.271 1.00 0.00 N ATOM 89 CA SER A 10 6.871 3.468 5.505 1.00 0.00 C ATOM 90 C SER A 10 8.318 3.486 5.989 1.00 0.00 C ATOM 91 O SER A 10 8.674 2.797 6.946 1.00 0.00 O ATOM 92 CB SER A 10 6.760 2.635 4.226 1.00 0.00 C ATOM 93 OG SER A 10 6.986 1.262 4.490 1.00 0.00 O ATOM 0 H SER A 10 6.411 5.117 4.295 1.00 0.00 H new ATOM 0 HA SER A 10 6.252 3.016 6.280 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.771 2.766 3.788 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.483 2.991 3.492 1.00 0.00 H new ATOM 0 HG SER A 10 6.908 0.752 3.657 1.00 0.00 H new ATOM 99 N CYS A 11 9.148 4.280 5.321 1.00 0.00 N ATOM 100 CA CYS A 11 10.557 4.389 5.681 1.00 0.00 C ATOM 101 C CYS A 11 10.847 5.735 6.339 1.00 0.00 C ATOM 102 O CYS A 11 11.853 5.895 7.030 1.00 0.00 O ATOM 103 CB CYS A 11 11.437 4.214 4.441 1.00 0.00 C ATOM 104 SG CYS A 11 11.380 5.621 3.285 1.00 0.00 S ATOM 0 H CYS A 11 8.869 4.857 4.528 1.00 0.00 H new ATOM 0 HA CYS A 11 10.787 3.598 6.395 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.468 4.060 4.759 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.128 3.311 3.914 1.00 0.00 H new ATOM 0 HG CYS A 11 10.182 5.730 2.793 1.00 0.00 H new ATOM 109 N GLU A 12 9.959 6.699 6.118 1.00 0.00 N ATOM 110 CA GLU A 12 10.121 8.031 6.689 1.00 0.00 C ATOM 111 C GLU A 12 11.360 8.719 6.122 1.00 0.00 C ATOM 112 O GLU A 12 12.195 9.232 6.867 1.00 0.00 O ATOM 113 CB GLU A 12 10.223 7.948 8.213 1.00 0.00 C ATOM 114 CG GLU A 12 9.007 7.316 8.870 1.00 0.00 C ATOM 115 CD GLU A 12 9.081 7.348 10.385 1.00 0.00 C ATOM 116 OE1 GLU A 12 10.145 6.994 10.934 1.00 0.00 O ATOM 117 OE2 GLU A 12 8.074 7.726 11.020 1.00 0.00 O ATOM 0 H GLU A 12 9.121 6.583 5.548 1.00 0.00 H new ATOM 0 HA GLU A 12 9.244 8.622 6.423 1.00 0.00 H new ATOM 0 HB2 GLU A 12 11.110 7.372 8.479 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.362 8.952 8.615 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.109 7.839 8.543 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.914 6.283 8.536 1.00 0.00 H new ATOM 124 N LYS A 13 11.472 8.726 4.798 1.00 0.00 N ATOM 125 CA LYS A 13 12.608 9.350 4.129 1.00 0.00 C ATOM 126 C LYS A 13 12.140 10.250 2.990 1.00 0.00 C ATOM 127 O LYS A 13 11.357 9.832 2.137 1.00 0.00 O ATOM 128 CB LYS A 13 13.560 8.280 3.590 1.00 0.00 C ATOM 129 CG LYS A 13 14.093 7.345 4.662 1.00 0.00 C ATOM 130 CD LYS A 13 15.613 7.328 4.681 1.00 0.00 C ATOM 131 CE LYS A 13 16.146 6.346 5.713 1.00 0.00 C ATOM 132 NZ LYS A 13 16.655 5.098 5.080 1.00 0.00 N ATOM 0 H LYS A 13 10.790 8.306 4.167 1.00 0.00 H new ATOM 0 HA LYS A 13 13.137 9.962 4.859 1.00 0.00 H new ATOM 0 HB2 LYS A 13 13.041 7.693 2.832 1.00 0.00 H new ATOM 0 HB3 LYS A 13 14.400 8.768 3.095 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.719 7.657 5.637 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.719 6.337 4.485 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.987 7.059 3.693 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.986 8.328 4.902 1.00 0.00 H new ATOM 0 HE2 LYS A 13 16.947 6.817 6.283 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.355 6.098 6.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.009 4.455 5.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 15.885 4.635 4.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 17.427 5.332 4.424 1.00 0.00 H new ATOM 146 N TYR A 14 12.626 11.487 2.982 1.00 0.00 N ATOM 147 CA TYR A 14 12.257 12.446 1.947 1.00 0.00 C ATOM 148 C TYR A 14 12.049 11.748 0.607 1.00 0.00 C ATOM 149 O TYR A 14 12.828 10.876 0.221 1.00 0.00 O ATOM 150 CB TYR A 14 13.335 13.523 1.813 1.00 0.00 C ATOM 151 CG TYR A 14 12.886 14.733 1.026 1.00 0.00 C ATOM 152 CD1 TYR A 14 11.890 15.572 1.511 1.00 0.00 C ATOM 153 CD2 TYR A 14 13.458 15.038 -0.203 1.00 0.00 C ATOM 154 CE1 TYR A 14 11.477 16.678 0.795 1.00 0.00 C ATOM 155 CE2 TYR A 14 13.052 16.144 -0.925 1.00 0.00 C ATOM 156 CZ TYR A 14 12.061 16.960 -0.422 1.00 0.00 C ATOM 157 OH TYR A 14 11.652 18.062 -1.139 1.00 0.00 O ATOM 0 H TYR A 14 13.276 11.849 3.680 1.00 0.00 H new ATOM 0 HA TYR A 14 11.318 12.916 2.240 1.00 0.00 H new ATOM 0 HB2 TYR A 14 13.644 13.842 2.808 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.211 13.090 1.330 1.00 0.00 H new ATOM 0 HD1 TYR A 14 11.431 15.355 2.464 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.233 14.400 -0.601 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.701 17.319 1.186 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.508 16.368 -1.878 1.00 0.00 H new ATOM 0 HH TYR A 14 12.164 18.118 -1.973 1.00 0.00 H new ATOM 167 N ILE A 15 10.994 12.140 -0.099 1.00 0.00 N ATOM 168 CA ILE A 15 10.684 11.554 -1.398 1.00 0.00 C ATOM 169 C ILE A 15 10.920 12.556 -2.523 1.00 0.00 C ATOM 170 O ILE A 15 10.028 13.326 -2.882 1.00 0.00 O ATOM 171 CB ILE A 15 9.225 11.064 -1.460 1.00 0.00 C ATOM 172 CG1 ILE A 15 8.932 10.118 -0.294 1.00 0.00 C ATOM 173 CG2 ILE A 15 8.955 10.375 -2.789 1.00 0.00 C ATOM 174 CD1 ILE A 15 7.478 9.713 -0.195 1.00 0.00 C ATOM 0 H ILE A 15 10.340 12.860 0.206 1.00 0.00 H new ATOM 0 HA ILE A 15 11.351 10.702 -1.528 1.00 0.00 H new ATOM 0 HB ILE A 15 8.563 11.926 -1.378 1.00 0.00 H new ATOM 0 HG12 ILE A 15 9.544 9.222 -0.401 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.231 10.599 0.637 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.920 10.034 -2.818 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.129 11.077 -3.605 1.00 0.00 H new ATOM 0 HG23 ILE A 15 9.622 9.520 -2.898 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.344 9.042 0.654 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.862 10.601 -0.057 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.179 9.203 -1.111 1.00 0.00 H new ATOM 186 N THR A 16 12.128 12.541 -3.078 1.00 0.00 N ATOM 187 CA THR A 16 12.482 13.446 -4.163 1.00 0.00 C ATOM 188 C THR A 16 11.568 13.247 -5.367 1.00 0.00 C ATOM 189 O THR A 16 11.680 12.255 -6.086 1.00 0.00 O ATOM 190 CB THR A 16 13.944 13.249 -4.605 1.00 0.00 C ATOM 191 OG1 THR A 16 14.117 11.938 -5.154 1.00 0.00 O ATOM 192 CG2 THR A 16 14.895 13.444 -3.434 1.00 0.00 C ATOM 0 H THR A 16 12.878 11.911 -2.793 1.00 0.00 H new ATOM 0 HA THR A 16 12.359 14.459 -3.781 1.00 0.00 H new ATOM 0 HB THR A 16 14.174 13.995 -5.366 1.00 0.00 H new ATOM 0 HG1 THR A 16 13.263 11.618 -5.512 1.00 0.00 H new ATOM 0 HG21 THR A 16 15.922 13.300 -3.771 1.00 0.00 H new ATOM 0 HG22 THR A 16 14.782 14.453 -3.037 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.664 12.719 -2.653 1.00 0.00 H new ATOM 200 N GLY A 17 10.663 14.197 -5.581 1.00 0.00 N ATOM 201 CA GLY A 17 9.743 14.106 -6.700 1.00 0.00 C ATOM 202 C GLY A 17 8.308 13.901 -6.255 1.00 0.00 C ATOM 203 O GLY A 17 7.823 14.593 -5.360 1.00 0.00 O ATOM 0 H GLY A 17 10.550 15.028 -5.000 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.809 15.016 -7.296 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.042 13.280 -7.346 1.00 0.00 H new ATOM 207 N ARG A 18 7.627 12.948 -6.883 1.00 0.00 N ATOM 208 CA ARG A 18 6.238 12.655 -6.548 1.00 0.00 C ATOM 209 C ARG A 18 6.150 11.499 -5.556 1.00 0.00 C ATOM 210 O ARG A 18 7.095 10.726 -5.403 1.00 0.00 O ATOM 211 CB ARG A 18 5.447 12.318 -7.813 1.00 0.00 C ATOM 212 CG ARG A 18 4.795 13.526 -8.465 1.00 0.00 C ATOM 213 CD ARG A 18 3.760 14.161 -7.549 1.00 0.00 C ATOM 214 NE ARG A 18 4.338 15.213 -6.716 1.00 0.00 N ATOM 215 CZ ARG A 18 3.822 15.598 -5.554 1.00 0.00 C ATOM 216 NH1 ARG A 18 2.722 15.020 -5.090 1.00 0.00 N ATOM 217 NH2 ARG A 18 4.406 16.562 -4.854 1.00 0.00 N ATOM 0 H ARG A 18 8.014 12.366 -7.626 1.00 0.00 H new ATOM 0 HA ARG A 18 5.807 13.542 -6.084 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.114 11.844 -8.533 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.675 11.589 -7.565 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.559 14.261 -8.718 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.320 13.225 -9.399 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.951 14.577 -8.150 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.321 13.394 -6.911 1.00 0.00 H new ATOM 0 HE ARG A 18 5.184 15.677 -7.045 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.271 14.278 -5.626 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.327 15.317 -4.198 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.252 17.008 -5.208 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.009 16.857 -3.962 1.00 0.00 H new ATOM 231 N VAL A 19 5.008 11.388 -4.885 1.00 0.00 N ATOM 232 CA VAL A 19 4.795 10.327 -3.909 1.00 0.00 C ATOM 233 C VAL A 19 3.490 9.586 -4.177 1.00 0.00 C ATOM 234 O VAL A 19 2.549 10.147 -4.741 1.00 0.00 O ATOM 235 CB VAL A 19 4.771 10.882 -2.472 1.00 0.00 C ATOM 236 CG1 VAL A 19 5.979 11.773 -2.224 1.00 0.00 C ATOM 237 CG2 VAL A 19 3.477 11.641 -2.216 1.00 0.00 C ATOM 0 H VAL A 19 4.216 12.020 -5.000 1.00 0.00 H new ATOM 0 HA VAL A 19 5.630 9.634 -4.009 1.00 0.00 H new ATOM 0 HB VAL A 19 4.818 10.044 -1.776 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.945 12.156 -1.204 1.00 0.00 H new ATOM 0 HG12 VAL A 19 6.892 11.195 -2.365 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.966 12.607 -2.925 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.477 12.026 -1.196 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.397 12.471 -2.918 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.629 10.970 -2.350 1.00 0.00 H new ATOM 247 N LEU A 20 3.439 8.322 -3.770 1.00 0.00 N ATOM 248 CA LEU A 20 2.248 7.503 -3.966 1.00 0.00 C ATOM 249 C LEU A 20 1.174 7.848 -2.939 1.00 0.00 C ATOM 250 O LEU A 20 1.209 7.368 -1.807 1.00 0.00 O ATOM 251 CB LEU A 20 2.604 6.019 -3.869 1.00 0.00 C ATOM 252 CG LEU A 20 3.226 5.395 -5.119 1.00 0.00 C ATOM 253 CD1 LEU A 20 3.897 4.073 -4.779 1.00 0.00 C ATOM 254 CD2 LEU A 20 2.171 5.198 -6.198 1.00 0.00 C ATOM 0 H LEU A 20 4.208 7.842 -3.302 1.00 0.00 H new ATOM 0 HA LEU A 20 1.854 7.712 -4.961 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.296 5.886 -3.038 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.699 5.464 -3.622 1.00 0.00 H new ATOM 0 HG LEU A 20 3.986 6.076 -5.502 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.334 3.644 -5.681 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.681 4.242 -4.041 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.158 3.384 -4.371 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.631 4.753 -7.080 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.388 4.538 -5.825 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.737 6.162 -6.463 1.00 0.00 H new ATOM 266 N GLU A 21 0.221 8.682 -3.344 1.00 0.00 N ATOM 267 CA GLU A 21 -0.863 9.090 -2.458 1.00 0.00 C ATOM 268 C GLU A 21 -1.981 8.051 -2.454 1.00 0.00 C ATOM 269 O GLU A 21 -2.670 7.861 -3.455 1.00 0.00 O ATOM 270 CB GLU A 21 -1.417 10.450 -2.886 1.00 0.00 C ATOM 271 CG GLU A 21 -2.032 10.447 -4.275 1.00 0.00 C ATOM 272 CD GLU A 21 -3.544 10.344 -4.244 1.00 0.00 C ATOM 273 OE1 GLU A 21 -4.144 10.747 -3.225 1.00 0.00 O ATOM 274 OE2 GLU A 21 -4.128 9.861 -5.236 1.00 0.00 O ATOM 0 H GLU A 21 0.178 9.088 -4.279 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.462 9.172 -1.448 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.170 10.769 -2.165 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.614 11.186 -2.855 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.745 11.359 -4.797 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.626 9.612 -4.846 1.00 0.00 H new ATOM 281 N ALA A 22 -2.155 7.382 -1.319 1.00 0.00 N ATOM 282 CA ALA A 22 -3.189 6.364 -1.182 1.00 0.00 C ATOM 283 C ALA A 22 -4.071 6.637 0.031 1.00 0.00 C ATOM 284 O ALA A 22 -3.757 6.220 1.145 1.00 0.00 O ATOM 285 CB ALA A 22 -2.561 4.983 -1.081 1.00 0.00 C ATOM 0 H ALA A 22 -1.593 7.527 -0.480 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.819 6.400 -2.071 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.345 4.233 -0.979 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.980 4.781 -1.981 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.906 4.944 -0.210 1.00 0.00 H new ATOM 291 N GLY A 23 -5.177 7.341 -0.192 1.00 0.00 N ATOM 292 CA GLY A 23 -6.087 7.658 0.894 1.00 0.00 C ATOM 293 C GLY A 23 -5.736 8.962 1.581 1.00 0.00 C ATOM 294 O GLY A 23 -6.420 9.969 1.400 1.00 0.00 O ATOM 0 H GLY A 23 -5.459 7.697 -1.105 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.104 7.717 0.506 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.071 6.850 1.625 1.00 0.00 H new ATOM 298 N GLU A 24 -4.669 8.944 2.374 1.00 0.00 N ATOM 299 CA GLU A 24 -4.232 10.135 3.092 1.00 0.00 C ATOM 300 C GLU A 24 -2.809 9.964 3.615 1.00 0.00 C ATOM 301 O GLU A 24 -2.475 10.425 4.706 1.00 0.00 O ATOM 302 CB GLU A 24 -5.181 10.433 4.255 1.00 0.00 C ATOM 303 CG GLU A 24 -6.248 11.462 3.922 1.00 0.00 C ATOM 304 CD GLU A 24 -6.276 12.614 4.908 1.00 0.00 C ATOM 305 OE1 GLU A 24 -6.020 12.374 6.107 1.00 0.00 O ATOM 306 OE2 GLU A 24 -6.553 13.754 4.481 1.00 0.00 O ATOM 0 H GLU A 24 -4.092 8.118 2.535 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.247 10.973 2.395 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.665 9.507 4.564 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.599 10.788 5.106 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.072 11.851 2.919 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.224 10.977 3.908 1.00 0.00 H new ATOM 313 N LYS A 25 -1.972 9.296 2.827 1.00 0.00 N ATOM 314 CA LYS A 25 -0.584 9.062 3.207 1.00 0.00 C ATOM 315 C LYS A 25 0.328 9.097 1.985 1.00 0.00 C ATOM 316 O LYS A 25 -0.138 9.015 0.848 1.00 0.00 O ATOM 317 CB LYS A 25 -0.449 7.715 3.920 1.00 0.00 C ATOM 318 CG LYS A 25 -1.057 7.699 5.312 1.00 0.00 C ATOM 319 CD LYS A 25 -0.243 6.841 6.266 1.00 0.00 C ATOM 320 CE LYS A 25 -0.485 7.236 7.715 1.00 0.00 C ATOM 321 NZ LYS A 25 -1.378 6.269 8.411 1.00 0.00 N ATOM 0 H LYS A 25 -2.232 8.907 1.921 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.280 9.858 3.887 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.927 6.944 3.315 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.607 7.455 3.991 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.115 8.717 5.696 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.077 7.319 5.260 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.503 5.792 6.125 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.817 6.941 6.033 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.468 7.293 8.240 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.929 8.231 7.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.519 6.573 9.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.297 6.233 7.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.943 5.324 8.399 1.00 0.00 H new ATOM 335 N HIS A 26 1.629 9.217 2.227 1.00 0.00 N ATOM 336 CA HIS A 26 2.607 9.261 1.145 1.00 0.00 C ATOM 337 C HIS A 26 3.586 8.095 1.251 1.00 0.00 C ATOM 338 O HIS A 26 3.949 7.675 2.350 1.00 0.00 O ATOM 339 CB HIS A 26 3.369 10.586 1.170 1.00 0.00 C ATOM 340 CG HIS A 26 2.479 11.789 1.111 1.00 0.00 C ATOM 341 ND1 HIS A 26 1.387 11.878 0.272 1.00 0.00 N ATOM 342 CD2 HIS A 26 2.522 12.957 1.793 1.00 0.00 C ATOM 343 CE1 HIS A 26 0.799 13.049 0.440 1.00 0.00 C ATOM 344 NE2 HIS A 26 1.468 13.723 1.358 1.00 0.00 N ATOM 0 H HIS A 26 2.031 9.286 3.162 1.00 0.00 H new ATOM 0 HA HIS A 26 2.070 9.178 0.200 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.970 10.633 2.078 1.00 0.00 H new ATOM 0 HB3 HIS A 26 4.061 10.614 0.328 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.250 13.235 2.541 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.079 13.396 -0.084 1.00 0.00 H new ATOM 0 HE2 HIS A 26 1.239 14.660 1.690 1.00 0.00 H new ATOM 352 N TYR A 27 4.010 7.579 0.103 1.00 0.00 N ATOM 353 CA TYR A 27 4.945 6.460 0.067 1.00 0.00 C ATOM 354 C TYR A 27 5.839 6.537 -1.166 1.00 0.00 C ATOM 355 O TYR A 27 5.458 7.106 -2.190 1.00 0.00 O ATOM 356 CB TYR A 27 4.185 5.133 0.078 1.00 0.00 C ATOM 357 CG TYR A 27 3.143 5.040 1.170 1.00 0.00 C ATOM 358 CD1 TYR A 27 3.515 4.897 2.501 1.00 0.00 C ATOM 359 CD2 TYR A 27 1.788 5.093 0.871 1.00 0.00 C ATOM 360 CE1 TYR A 27 2.568 4.811 3.502 1.00 0.00 C ATOM 361 CE2 TYR A 27 0.833 5.010 1.866 1.00 0.00 C ATOM 362 CZ TYR A 27 1.228 4.868 3.180 1.00 0.00 C ATOM 363 OH TYR A 27 0.280 4.783 4.174 1.00 0.00 O ATOM 0 H TYR A 27 3.721 7.917 -0.815 1.00 0.00 H new ATOM 0 HA TYR A 27 5.575 6.517 0.954 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.700 4.994 -0.888 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.898 4.317 0.197 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.563 4.852 2.757 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.475 5.201 -0.157 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.875 4.700 4.532 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.217 5.056 1.616 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.615 4.841 3.778 1.00 0.00 H new ATOM 373 N HIS A 28 7.032 5.960 -1.061 1.00 0.00 N ATOM 374 CA HIS A 28 7.982 5.961 -2.168 1.00 0.00 C ATOM 375 C HIS A 28 7.456 5.133 -3.336 1.00 0.00 C ATOM 376 O HIS A 28 6.530 4.334 -3.195 1.00 0.00 O ATOM 377 CB HIS A 28 9.334 5.414 -1.708 1.00 0.00 C ATOM 378 CG HIS A 28 10.271 6.473 -1.213 1.00 0.00 C ATOM 379 ND1 HIS A 28 10.720 6.531 0.090 1.00 0.00 N ATOM 380 CD2 HIS A 28 10.846 7.516 -1.855 1.00 0.00 C ATOM 381 CE1 HIS A 28 11.529 7.567 0.228 1.00 0.00 C ATOM 382 NE2 HIS A 28 11.623 8.181 -0.938 1.00 0.00 N ATOM 0 H HIS A 28 7.364 5.486 -0.221 1.00 0.00 H new ATOM 0 HA HIS A 28 8.110 6.990 -2.504 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.171 4.685 -0.914 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.803 4.884 -2.537 1.00 0.00 H new ATOM 0 HD1 HIS A 28 10.467 5.877 0.831 1.00 0.00 H new ATOM 0 HD2 HIS A 28 10.718 7.777 -2.895 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.028 7.862 1.139 1.00 0.00 H new ATOM 390 N PRO A 29 8.059 5.328 -4.519 1.00 0.00 N ATOM 391 CA PRO A 29 7.667 4.609 -5.735 1.00 0.00 C ATOM 392 C PRO A 29 8.038 3.131 -5.678 1.00 0.00 C ATOM 393 O PRO A 29 7.841 2.394 -6.645 1.00 0.00 O ATOM 394 CB PRO A 29 8.459 5.317 -6.837 1.00 0.00 C ATOM 395 CG PRO A 29 9.641 5.898 -6.140 1.00 0.00 C ATOM 396 CD PRO A 29 9.169 6.265 -4.760 1.00 0.00 C ATOM 0 HA PRO A 29 6.588 4.626 -5.889 1.00 0.00 H new ATOM 0 HB2 PRO A 29 8.763 4.619 -7.617 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.862 6.092 -7.318 1.00 0.00 H new ATOM 0 HG2 PRO A 29 10.459 5.179 -6.094 1.00 0.00 H new ATOM 0 HG3 PRO A 29 10.015 6.774 -6.670 1.00 0.00 H new ATOM 0 HD2 PRO A 29 9.961 6.149 -4.020 1.00 0.00 H new ATOM 0 HD3 PRO A 29 8.837 7.302 -4.711 1.00 0.00 H new ATOM 404 N SER A 30 8.574 2.703 -4.540 1.00 0.00 N ATOM 405 CA SER A 30 8.975 1.312 -4.359 1.00 0.00 C ATOM 406 C SER A 30 8.527 0.790 -2.998 1.00 0.00 C ATOM 407 O SER A 30 8.236 -0.396 -2.840 1.00 0.00 O ATOM 408 CB SER A 30 10.493 1.175 -4.497 1.00 0.00 C ATOM 409 OG SER A 30 10.889 -0.184 -4.444 1.00 0.00 O ATOM 0 H SER A 30 8.741 3.299 -3.729 1.00 0.00 H new ATOM 0 HA SER A 30 8.492 0.716 -5.133 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.817 1.615 -5.440 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.986 1.732 -3.700 1.00 0.00 H new ATOM 0 HG SER A 30 11.863 -0.245 -4.536 1.00 0.00 H new ATOM 415 N CYS A 31 8.475 1.685 -2.016 1.00 0.00 N ATOM 416 CA CYS A 31 8.063 1.317 -0.667 1.00 0.00 C ATOM 417 C CYS A 31 6.645 0.754 -0.666 1.00 0.00 C ATOM 418 O CYS A 31 6.350 -0.212 0.037 1.00 0.00 O ATOM 419 CB CYS A 31 8.143 2.530 0.262 1.00 0.00 C ATOM 420 SG CYS A 31 9.831 2.931 0.817 1.00 0.00 S ATOM 0 H CYS A 31 8.713 2.670 -2.130 1.00 0.00 H new ATOM 0 HA CYS A 31 8.742 0.545 -0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.726 3.396 -0.252 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.518 2.347 1.136 1.00 0.00 H new ATOM 0 HG CYS A 31 9.773 3.664 1.889 1.00 0.00 H new ATOM 425 N ALA A 32 5.771 1.366 -1.458 1.00 0.00 N ATOM 426 CA ALA A 32 4.384 0.925 -1.550 1.00 0.00 C ATOM 427 C ALA A 32 4.182 -0.006 -2.740 1.00 0.00 C ATOM 428 O ALA A 32 4.181 0.432 -3.891 1.00 0.00 O ATOM 429 CB ALA A 32 3.455 2.125 -1.653 1.00 0.00 C ATOM 0 H ALA A 32 5.998 2.168 -2.045 1.00 0.00 H new ATOM 0 HA ALA A 32 4.144 0.370 -0.643 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.423 1.781 -1.721 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.571 2.752 -0.769 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.704 2.703 -2.543 1.00 0.00 H new ATOM 435 N LEU A 33 4.012 -1.293 -2.456 1.00 0.00 N ATOM 436 CA LEU A 33 3.810 -2.287 -3.504 1.00 0.00 C ATOM 437 C LEU A 33 2.516 -3.062 -3.277 1.00 0.00 C ATOM 438 O LEU A 33 2.240 -3.520 -2.168 1.00 0.00 O ATOM 439 CB LEU A 33 4.995 -3.254 -3.553 1.00 0.00 C ATOM 440 CG LEU A 33 6.382 -2.613 -3.607 1.00 0.00 C ATOM 441 CD1 LEU A 33 7.465 -3.679 -3.547 1.00 0.00 C ATOM 442 CD2 LEU A 33 6.531 -1.770 -4.865 1.00 0.00 C ATOM 0 H LEU A 33 4.010 -1.672 -1.509 1.00 0.00 H new ATOM 0 HA LEU A 33 3.736 -1.764 -4.457 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.949 -3.899 -2.675 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.879 -3.896 -4.426 1.00 0.00 H new ATOM 0 HG LEU A 33 6.494 -1.961 -2.741 1.00 0.00 H new ATOM 0 HD11 LEU A 33 8.445 -3.204 -3.587 1.00 0.00 H new ATOM 0 HD12 LEU A 33 7.371 -4.241 -2.618 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.356 -4.357 -4.394 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.524 -1.321 -4.887 1.00 0.00 H new ATOM 0 HD22 LEU A 33 6.399 -2.401 -5.744 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.777 -0.983 -4.867 1.00 0.00 H new ATOM 454 N CYS A 34 1.726 -3.208 -4.336 1.00 0.00 N ATOM 455 CA CYS A 34 0.462 -3.929 -4.253 1.00 0.00 C ATOM 456 C CYS A 34 0.605 -5.182 -3.395 1.00 0.00 C ATOM 457 O CYS A 34 1.381 -6.083 -3.717 1.00 0.00 O ATOM 458 CB CYS A 34 -0.025 -4.309 -5.653 1.00 0.00 C ATOM 459 SG CYS A 34 -1.392 -5.513 -5.664 1.00 0.00 S ATOM 0 H CYS A 34 1.939 -2.836 -5.262 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.272 -3.272 -3.786 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.346 -3.406 -6.172 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.812 -4.720 -6.218 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.411 -5.019 -5.025 1.00 0.00 H new ATOM 464 N VAL A 35 -0.149 -5.234 -2.301 1.00 0.00 N ATOM 465 CA VAL A 35 -0.107 -6.377 -1.397 1.00 0.00 C ATOM 466 C VAL A 35 -0.353 -7.680 -2.148 1.00 0.00 C ATOM 467 O VAL A 35 0.253 -8.708 -1.844 1.00 0.00 O ATOM 468 CB VAL A 35 -1.150 -6.240 -0.272 1.00 0.00 C ATOM 469 CG1 VAL A 35 -0.922 -4.959 0.516 1.00 0.00 C ATOM 470 CG2 VAL A 35 -2.559 -6.280 -0.844 1.00 0.00 C ATOM 0 H VAL A 35 -0.796 -4.498 -2.020 1.00 0.00 H new ATOM 0 HA VAL A 35 0.890 -6.398 -0.957 1.00 0.00 H new ATOM 0 HB VAL A 35 -1.035 -7.082 0.410 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.669 -4.880 1.306 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.074 -4.976 0.958 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -1.008 -4.101 -0.151 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.283 -6.182 -0.035 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.689 -5.459 -1.549 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.716 -7.228 -1.358 1.00 0.00 H new ATOM 480 N ARG A 36 -1.247 -7.631 -3.131 1.00 0.00 N ATOM 481 CA ARG A 36 -1.574 -8.809 -3.925 1.00 0.00 C ATOM 482 C ARG A 36 -0.349 -9.313 -4.681 1.00 0.00 C ATOM 483 O ARG A 36 0.222 -10.349 -4.340 1.00 0.00 O ATOM 484 CB ARG A 36 -2.699 -8.489 -4.911 1.00 0.00 C ATOM 485 CG ARG A 36 -3.378 -9.723 -5.482 1.00 0.00 C ATOM 486 CD ARG A 36 -4.833 -9.811 -5.047 1.00 0.00 C ATOM 487 NE ARG A 36 -5.258 -11.191 -4.833 1.00 0.00 N ATOM 488 CZ ARG A 36 -5.382 -12.082 -5.811 1.00 0.00 C ATOM 489 NH1 ARG A 36 -5.113 -11.738 -7.063 1.00 0.00 N ATOM 490 NH2 ARG A 36 -5.774 -13.319 -5.538 1.00 0.00 N ATOM 0 H ARG A 36 -1.757 -6.788 -3.396 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.907 -9.593 -3.245 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.446 -7.873 -4.410 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.294 -7.895 -5.731 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.324 -9.699 -6.570 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.845 -10.616 -5.156 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.971 -9.242 -4.127 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.466 -9.350 -5.805 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.471 -11.488 -3.881 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.810 -10.788 -7.277 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.209 -12.424 -7.812 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.981 -13.588 -4.576 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.869 -14.002 -6.290 1.00 0.00 H new ATOM 504 N CYS A 37 0.051 -8.572 -5.710 1.00 0.00 N ATOM 505 CA CYS A 37 1.208 -8.943 -6.516 1.00 0.00 C ATOM 506 C CYS A 37 2.455 -8.195 -6.053 1.00 0.00 C ATOM 507 O CYS A 37 3.516 -8.791 -5.869 1.00 0.00 O ATOM 508 CB CYS A 37 0.942 -8.647 -7.993 1.00 0.00 C ATOM 509 SG CYS A 37 0.726 -6.878 -8.371 1.00 0.00 S ATOM 0 H CYS A 37 -0.410 -7.711 -6.005 1.00 0.00 H new ATOM 0 HA CYS A 37 1.379 -10.012 -6.391 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.771 -9.035 -8.585 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.047 -9.186 -8.305 1.00 0.00 H new ATOM 0 HG CYS A 37 0.020 -6.317 -7.434 1.00 0.00 H new ATOM 514 N GLY A 38 2.319 -6.886 -5.866 1.00 0.00 N ATOM 515 CA GLY A 38 3.441 -6.078 -5.426 1.00 0.00 C ATOM 516 C GLY A 38 4.179 -5.432 -6.582 1.00 0.00 C ATOM 517 O GLY A 38 5.401 -5.295 -6.546 1.00 0.00 O ATOM 0 H GLY A 38 1.451 -6.370 -6.012 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.083 -5.303 -4.749 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.133 -6.701 -4.860 1.00 0.00 H new ATOM 521 N GLN A 39 3.435 -5.036 -7.609 1.00 0.00 N ATOM 522 CA GLN A 39 4.027 -4.403 -8.782 1.00 0.00 C ATOM 523 C GLN A 39 4.005 -2.884 -8.650 1.00 0.00 C ATOM 524 O GLN A 39 2.943 -2.281 -8.495 1.00 0.00 O ATOM 525 CB GLN A 39 3.282 -4.828 -10.048 1.00 0.00 C ATOM 526 CG GLN A 39 3.548 -6.268 -10.456 1.00 0.00 C ATOM 527 CD GLN A 39 4.325 -6.373 -11.754 1.00 0.00 C ATOM 528 OE1 GLN A 39 3.845 -5.969 -12.813 1.00 0.00 O ATOM 529 NE2 GLN A 39 5.534 -6.918 -11.678 1.00 0.00 N ATOM 0 H GLN A 39 2.421 -5.142 -7.653 1.00 0.00 H new ATOM 0 HA GLN A 39 5.065 -4.728 -8.854 1.00 0.00 H new ATOM 0 HB2 GLN A 39 2.211 -4.695 -9.891 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.569 -4.168 -10.867 1.00 0.00 H new ATOM 0 HG2 GLN A 39 4.103 -6.770 -9.663 1.00 0.00 H new ATOM 0 HG3 GLN A 39 2.599 -6.793 -10.562 1.00 0.00 H new ATOM 0 HE21 GLN A 39 5.893 -7.240 -10.779 1.00 0.00 H new ATOM 0 HE22 GLN A 39 6.104 -7.015 -12.519 1.00 0.00 H new ATOM 538 N MET A 40 5.183 -2.272 -8.713 1.00 0.00 N ATOM 539 CA MET A 40 5.297 -0.822 -8.602 1.00 0.00 C ATOM 540 C MET A 40 4.215 -0.127 -9.422 1.00 0.00 C ATOM 541 O MET A 40 3.561 -0.749 -10.259 1.00 0.00 O ATOM 542 CB MET A 40 6.680 -0.362 -9.065 1.00 0.00 C ATOM 543 CG MET A 40 7.763 -0.534 -8.012 1.00 0.00 C ATOM 544 SD MET A 40 9.056 -1.680 -8.527 1.00 0.00 S ATOM 545 CE MET A 40 9.565 -2.349 -6.945 1.00 0.00 C ATOM 0 H MET A 40 6.071 -2.757 -8.840 1.00 0.00 H new ATOM 0 HA MET A 40 5.164 -0.551 -7.555 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.960 -0.922 -9.957 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.627 0.688 -9.352 1.00 0.00 H new ATOM 0 HG2 MET A 40 8.209 0.436 -7.793 1.00 0.00 H new ATOM 0 HG3 MET A 40 7.312 -0.893 -7.087 1.00 0.00 H new ATOM 0 HE1 MET A 40 10.552 -2.800 -7.042 1.00 0.00 H new ATOM 0 HE2 MET A 40 9.603 -1.548 -6.206 1.00 0.00 H new ATOM 0 HE3 MET A 40 8.850 -3.106 -6.623 1.00 0.00 H new ATOM 555 N PHE A 41 4.032 1.166 -9.176 1.00 0.00 N ATOM 556 CA PHE A 41 3.028 1.945 -9.890 1.00 0.00 C ATOM 557 C PHE A 41 3.656 3.173 -10.543 1.00 0.00 C ATOM 558 O PHE A 41 4.876 3.331 -10.548 1.00 0.00 O ATOM 559 CB PHE A 41 1.911 2.376 -8.937 1.00 0.00 C ATOM 560 CG PHE A 41 1.446 1.278 -8.024 1.00 0.00 C ATOM 561 CD1 PHE A 41 2.251 0.834 -6.987 1.00 0.00 C ATOM 562 CD2 PHE A 41 0.205 0.689 -8.203 1.00 0.00 C ATOM 563 CE1 PHE A 41 1.825 -0.176 -6.144 1.00 0.00 C ATOM 564 CE2 PHE A 41 -0.226 -0.321 -7.364 1.00 0.00 C ATOM 565 CZ PHE A 41 0.586 -0.755 -6.334 1.00 0.00 C ATOM 0 H PHE A 41 4.566 1.696 -8.488 1.00 0.00 H new ATOM 0 HA PHE A 41 2.605 1.315 -10.672 1.00 0.00 H new ATOM 0 HB2 PHE A 41 2.261 3.214 -8.335 1.00 0.00 H new ATOM 0 HB3 PHE A 41 1.064 2.735 -9.521 1.00 0.00 H new ATOM 0 HD1 PHE A 41 3.222 1.282 -6.836 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -0.433 1.023 -9.008 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.461 -0.512 -5.338 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.197 -0.771 -7.513 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.252 -1.546 -5.679 1.00 0.00 H new ATOM 575 N ALA A 42 2.812 4.040 -11.094 1.00 0.00 N ATOM 576 CA ALA A 42 3.284 5.254 -11.749 1.00 0.00 C ATOM 577 C ALA A 42 3.237 6.444 -10.797 1.00 0.00 C ATOM 578 O ALA A 42 3.160 6.274 -9.581 1.00 0.00 O ATOM 579 CB ALA A 42 2.455 5.538 -12.993 1.00 0.00 C ATOM 0 H ALA A 42 1.799 3.924 -11.100 1.00 0.00 H new ATOM 0 HA ALA A 42 4.322 5.099 -12.045 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.818 6.447 -13.472 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.542 4.702 -13.687 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.410 5.669 -12.712 1.00 0.00 H new ATOM 585 N GLU A 43 3.285 7.648 -11.359 1.00 0.00 N ATOM 586 CA GLU A 43 3.250 8.866 -10.558 1.00 0.00 C ATOM 587 C GLU A 43 1.858 9.491 -10.580 1.00 0.00 C ATOM 588 O GLU A 43 1.714 10.713 -10.587 1.00 0.00 O ATOM 589 CB GLU A 43 4.281 9.872 -11.074 1.00 0.00 C ATOM 590 CG GLU A 43 3.928 10.466 -12.427 1.00 0.00 C ATOM 591 CD GLU A 43 4.415 11.893 -12.583 1.00 0.00 C ATOM 592 OE1 GLU A 43 3.909 12.775 -11.857 1.00 0.00 O ATOM 593 OE2 GLU A 43 5.301 12.129 -13.431 1.00 0.00 O ATOM 0 H GLU A 43 3.348 7.806 -12.365 1.00 0.00 H new ATOM 0 HA GLU A 43 3.495 8.601 -9.529 1.00 0.00 H new ATOM 0 HB2 GLU A 43 4.384 10.679 -10.348 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.252 9.381 -11.144 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.362 9.850 -13.214 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.847 10.439 -12.561 1.00 0.00 H new ATOM 600 N GLY A 44 0.834 8.643 -10.590 1.00 0.00 N ATOM 601 CA GLY A 44 -0.533 9.130 -10.612 1.00 0.00 C ATOM 602 C GLY A 44 -1.519 8.070 -11.062 1.00 0.00 C ATOM 603 O GLY A 44 -2.399 8.340 -11.878 1.00 0.00 O ATOM 0 H GLY A 44 0.927 7.627 -10.583 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.808 9.478 -9.616 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.599 9.989 -11.279 1.00 0.00 H new ATOM 607 N GLU A 45 -1.369 6.861 -10.530 1.00 0.00 N ATOM 608 CA GLU A 45 -2.253 5.757 -10.886 1.00 0.00 C ATOM 609 C GLU A 45 -3.482 5.731 -9.981 1.00 0.00 C ATOM 610 O GLU A 45 -3.432 6.183 -8.838 1.00 0.00 O ATOM 611 CB GLU A 45 -1.506 4.425 -10.789 1.00 0.00 C ATOM 612 CG GLU A 45 -0.629 4.130 -11.993 1.00 0.00 C ATOM 613 CD GLU A 45 -1.408 4.120 -13.294 1.00 0.00 C ATOM 614 OE1 GLU A 45 -1.658 5.213 -13.844 1.00 0.00 O ATOM 615 OE2 GLU A 45 -1.767 3.019 -13.762 1.00 0.00 O ATOM 0 H GLU A 45 -0.645 6.621 -9.852 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.583 5.906 -11.914 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.887 4.430 -9.892 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.231 3.619 -10.672 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.162 4.877 -12.053 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.144 3.163 -11.857 1.00 0.00 H new ATOM 622 N GLU A 46 -4.582 5.197 -10.502 1.00 0.00 N ATOM 623 CA GLU A 46 -5.824 5.114 -9.742 1.00 0.00 C ATOM 624 C GLU A 46 -6.121 3.671 -9.342 1.00 0.00 C ATOM 625 O GLU A 46 -6.282 2.800 -10.196 1.00 0.00 O ATOM 626 CB GLU A 46 -6.988 5.678 -10.559 1.00 0.00 C ATOM 627 CG GLU A 46 -6.917 7.182 -10.762 1.00 0.00 C ATOM 628 CD GLU A 46 -5.996 7.575 -11.901 1.00 0.00 C ATOM 629 OE1 GLU A 46 -6.230 7.117 -13.038 1.00 0.00 O ATOM 630 OE2 GLU A 46 -5.041 8.341 -11.653 1.00 0.00 O ATOM 0 H GLU A 46 -4.639 4.816 -11.446 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.705 5.708 -8.836 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.008 5.189 -11.533 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.925 5.431 -10.059 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.918 7.566 -10.960 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.572 7.653 -9.842 1.00 0.00 H new ATOM 637 N MET A 47 -6.191 3.427 -8.038 1.00 0.00 N ATOM 638 CA MET A 47 -6.469 2.091 -7.524 1.00 0.00 C ATOM 639 C MET A 47 -7.318 2.160 -6.259 1.00 0.00 C ATOM 640 O MET A 47 -7.394 3.202 -5.607 1.00 0.00 O ATOM 641 CB MET A 47 -5.162 1.350 -7.235 1.00 0.00 C ATOM 642 CG MET A 47 -4.202 2.133 -6.353 1.00 0.00 C ATOM 643 SD MET A 47 -3.453 3.531 -7.212 1.00 0.00 S ATOM 644 CE MET A 47 -1.713 3.145 -7.032 1.00 0.00 C ATOM 0 H MET A 47 -6.059 4.137 -7.318 1.00 0.00 H new ATOM 0 HA MET A 47 -7.027 1.546 -8.285 1.00 0.00 H new ATOM 0 HB2 MET A 47 -5.392 0.399 -6.754 1.00 0.00 H new ATOM 0 HB3 MET A 47 -4.669 1.118 -8.179 1.00 0.00 H new ATOM 0 HG2 MET A 47 -4.735 2.495 -5.474 1.00 0.00 H new ATOM 0 HG3 MET A 47 -3.416 1.467 -5.997 1.00 0.00 H new ATOM 0 HE1 MET A 47 -1.226 3.924 -6.445 1.00 0.00 H new ATOM 0 HE2 MET A 47 -1.604 2.187 -6.524 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.249 3.089 -8.017 1.00 0.00 H new ATOM 654 N TYR A 48 -7.956 1.046 -5.919 1.00 0.00 N ATOM 655 CA TYR A 48 -8.803 0.982 -4.733 1.00 0.00 C ATOM 656 C TYR A 48 -7.959 0.913 -3.464 1.00 0.00 C ATOM 657 O TYR A 48 -6.900 0.284 -3.442 1.00 0.00 O ATOM 658 CB TYR A 48 -9.730 -0.232 -4.808 1.00 0.00 C ATOM 659 CG TYR A 48 -10.516 -0.315 -6.097 1.00 0.00 C ATOM 660 CD1 TYR A 48 -11.710 0.379 -6.252 1.00 0.00 C ATOM 661 CD2 TYR A 48 -10.065 -1.086 -7.161 1.00 0.00 C ATOM 662 CE1 TYR A 48 -12.432 0.306 -7.428 1.00 0.00 C ATOM 663 CE2 TYR A 48 -10.779 -1.164 -8.341 1.00 0.00 C ATOM 664 CZ TYR A 48 -11.962 -0.467 -8.469 1.00 0.00 C ATOM 665 OH TYR A 48 -12.677 -0.541 -9.642 1.00 0.00 O ATOM 0 H TYR A 48 -7.903 0.175 -6.447 1.00 0.00 H new ATOM 0 HA TYR A 48 -9.405 1.890 -4.698 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -9.137 -1.139 -4.695 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -10.426 -0.200 -3.969 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -12.080 0.986 -5.439 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -9.140 -1.634 -7.064 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -13.359 0.851 -7.531 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -10.413 -1.767 -9.159 1.00 0.00 H new ATOM 0 HH TYR A 48 -12.209 -1.126 -10.274 1.00 0.00 H new ATOM 675 N LEU A 49 -8.435 1.565 -2.409 1.00 0.00 N ATOM 676 CA LEU A 49 -7.726 1.578 -1.134 1.00 0.00 C ATOM 677 C LEU A 49 -8.532 0.862 -0.055 1.00 0.00 C ATOM 678 O LEU A 49 -9.718 1.132 0.127 1.00 0.00 O ATOM 679 CB LEU A 49 -7.440 3.018 -0.702 1.00 0.00 C ATOM 680 CG LEU A 49 -5.991 3.485 -0.842 1.00 0.00 C ATOM 681 CD1 LEU A 49 -5.090 2.729 0.122 1.00 0.00 C ATOM 682 CD2 LEU A 49 -5.509 3.309 -2.275 1.00 0.00 C ATOM 0 H LEU A 49 -9.309 2.091 -2.411 1.00 0.00 H new ATOM 0 HA LEU A 49 -6.782 1.050 -1.266 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -8.074 3.684 -1.287 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -7.738 3.129 0.341 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.946 4.545 -0.593 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -4.063 3.075 0.007 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -5.421 2.907 1.145 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -5.139 1.662 -0.095 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.476 3.647 -2.355 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -5.569 2.257 -2.553 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -6.136 3.897 -2.945 1.00 0.00 H new ATOM 694 N GLN A 50 -7.878 -0.049 0.658 1.00 0.00 N ATOM 695 CA GLN A 50 -8.534 -0.802 1.720 1.00 0.00 C ATOM 696 C GLN A 50 -7.570 -1.072 2.871 1.00 0.00 C ATOM 697 O GLN A 50 -6.408 -1.411 2.654 1.00 0.00 O ATOM 698 CB GLN A 50 -9.079 -2.124 1.175 1.00 0.00 C ATOM 699 CG GLN A 50 -10.098 -1.948 0.061 1.00 0.00 C ATOM 700 CD GLN A 50 -11.284 -2.881 0.202 1.00 0.00 C ATOM 701 OE1 GLN A 50 -11.308 -3.967 -0.377 1.00 0.00 O ATOM 702 NE2 GLN A 50 -12.279 -2.461 0.976 1.00 0.00 N ATOM 0 H GLN A 50 -6.895 -0.283 0.520 1.00 0.00 H new ATOM 0 HA GLN A 50 -9.363 -0.203 2.097 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.248 -2.725 0.805 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -9.538 -2.682 1.991 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -10.451 -0.917 0.056 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -9.614 -2.124 -0.900 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -12.218 -1.553 1.437 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -13.104 -3.046 1.109 1.00 0.00 H new ATOM 711 N GLY A 51 -8.062 -0.920 4.097 1.00 0.00 N ATOM 712 CA GLY A 51 -7.231 -1.151 5.264 1.00 0.00 C ATOM 713 C GLY A 51 -5.832 -0.592 5.099 1.00 0.00 C ATOM 714 O GLY A 51 -4.847 -1.267 5.401 1.00 0.00 O ATOM 0 H GLY A 51 -9.021 -0.641 4.303 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -7.700 -0.696 6.136 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -7.171 -2.222 5.457 1.00 0.00 H new ATOM 718 N SER A 52 -5.742 0.643 4.616 1.00 0.00 N ATOM 719 CA SER A 52 -4.452 1.290 4.406 1.00 0.00 C ATOM 720 C SER A 52 -3.543 0.421 3.542 1.00 0.00 C ATOM 721 O SER A 52 -2.331 0.370 3.753 1.00 0.00 O ATOM 722 CB SER A 52 -3.777 1.577 5.748 1.00 0.00 C ATOM 723 OG SER A 52 -3.465 2.954 5.878 1.00 0.00 O ATOM 0 H SER A 52 -6.547 1.216 4.363 1.00 0.00 H new ATOM 0 HA SER A 52 -4.626 2.232 3.886 1.00 0.00 H new ATOM 0 HB2 SER A 52 -4.434 1.271 6.562 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.866 0.985 5.834 1.00 0.00 H new ATOM 0 HG SER A 52 -3.036 3.112 6.745 1.00 0.00 H new ATOM 729 N SER A 53 -4.138 -0.262 2.569 1.00 0.00 N ATOM 730 CA SER A 53 -3.383 -1.132 1.675 1.00 0.00 C ATOM 731 C SER A 53 -3.672 -0.793 0.215 1.00 0.00 C ATOM 732 O SER A 53 -4.759 -0.322 -0.121 1.00 0.00 O ATOM 733 CB SER A 53 -3.726 -2.598 1.947 1.00 0.00 C ATOM 734 OG SER A 53 -3.734 -2.871 3.337 1.00 0.00 O ATOM 0 H SER A 53 -5.140 -0.230 2.380 1.00 0.00 H new ATOM 0 HA SER A 53 -2.321 -0.973 1.864 1.00 0.00 H new ATOM 0 HB2 SER A 53 -4.702 -2.831 1.522 1.00 0.00 H new ATOM 0 HB3 SER A 53 -3.000 -3.242 1.451 1.00 0.00 H new ATOM 0 HG SER A 53 -4.492 -2.413 3.756 1.00 0.00 H new ATOM 740 N ILE A 54 -2.690 -1.036 -0.647 1.00 0.00 N ATOM 741 CA ILE A 54 -2.838 -0.758 -2.070 1.00 0.00 C ATOM 742 C ILE A 54 -3.319 -1.993 -2.825 1.00 0.00 C ATOM 743 O ILE A 54 -2.606 -2.992 -2.917 1.00 0.00 O ATOM 744 CB ILE A 54 -1.513 -0.275 -2.690 1.00 0.00 C ATOM 745 CG1 ILE A 54 -1.005 0.967 -1.955 1.00 0.00 C ATOM 746 CG2 ILE A 54 -1.698 0.018 -4.171 1.00 0.00 C ATOM 747 CD1 ILE A 54 0.498 1.132 -2.016 1.00 0.00 C ATOM 0 H ILE A 54 -1.784 -1.425 -0.385 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.582 0.033 -2.161 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.770 -1.065 -2.586 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.477 1.851 -2.383 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.315 0.914 -0.911 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -0.753 0.358 -4.595 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -2.021 -0.888 -4.684 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.453 0.794 -4.297 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.787 2.033 -1.474 1.00 0.00 H new ATOM 0 HD12 ILE A 54 0.978 0.265 -1.562 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.813 1.217 -3.056 1.00 0.00 H new ATOM 759 N TRP A 55 -4.530 -1.915 -3.363 1.00 0.00 N ATOM 760 CA TRP A 55 -5.105 -3.027 -4.112 1.00 0.00 C ATOM 761 C TRP A 55 -5.322 -2.645 -5.572 1.00 0.00 C ATOM 762 O TRP A 55 -6.159 -1.798 -5.885 1.00 0.00 O ATOM 763 CB TRP A 55 -6.431 -3.461 -3.484 1.00 0.00 C ATOM 764 CG TRP A 55 -6.298 -3.887 -2.053 1.00 0.00 C ATOM 765 CD1 TRP A 55 -6.532 -3.122 -0.945 1.00 0.00 C ATOM 766 CD2 TRP A 55 -5.898 -5.176 -1.576 1.00 0.00 C ATOM 767 NE1 TRP A 55 -6.301 -3.859 0.192 1.00 0.00 N ATOM 768 CE2 TRP A 55 -5.913 -5.123 -0.168 1.00 0.00 C ATOM 769 CE3 TRP A 55 -5.531 -6.371 -2.201 1.00 0.00 C ATOM 770 CZ2 TRP A 55 -5.573 -6.218 0.621 1.00 0.00 C ATOM 771 CZ3 TRP A 55 -5.195 -7.457 -1.415 1.00 0.00 C ATOM 772 CH2 TRP A 55 -5.218 -7.375 -0.017 1.00 0.00 C ATOM 0 H TRP A 55 -5.133 -1.095 -3.295 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.403 -3.860 -4.073 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -7.141 -2.637 -3.546 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -6.847 -4.285 -4.064 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -6.851 -2.090 -0.960 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -6.402 -3.520 1.149 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -5.510 -6.444 -3.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -5.589 -6.156 1.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.910 -8.385 -1.887 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.950 -8.242 0.569 1.00 0.00 H new ATOM 783 N HIS A 56 -4.564 -3.276 -6.464 1.00 0.00 N ATOM 784 CA HIS A 56 -4.674 -3.002 -7.892 1.00 0.00 C ATOM 785 C HIS A 56 -6.123 -3.120 -8.357 1.00 0.00 C ATOM 786 O HIS A 56 -6.974 -3.693 -7.677 1.00 0.00 O ATOM 787 CB HIS A 56 -3.791 -3.964 -8.687 1.00 0.00 C ATOM 788 CG HIS A 56 -2.426 -3.420 -8.980 1.00 0.00 C ATOM 789 ND1 HIS A 56 -1.265 -4.110 -8.701 1.00 0.00 N ATOM 790 CD2 HIS A 56 -2.041 -2.246 -9.533 1.00 0.00 C ATOM 791 CE1 HIS A 56 -0.225 -3.383 -9.068 1.00 0.00 C ATOM 792 NE2 HIS A 56 -0.668 -2.248 -9.576 1.00 0.00 N ATOM 0 H HIS A 56 -3.867 -3.981 -6.222 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.336 -1.981 -8.068 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -3.690 -4.896 -8.131 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.286 -4.206 -9.627 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.217 -5.037 -8.278 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -2.692 -1.455 -9.876 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.812 -3.669 -8.969 1.00 0.00 H new ATOM 800 N PRO A 57 -6.411 -2.565 -9.544 1.00 0.00 N ATOM 801 CA PRO A 57 -7.756 -2.595 -10.126 1.00 0.00 C ATOM 802 C PRO A 57 -8.163 -3.996 -10.571 1.00 0.00 C ATOM 803 O PRO A 57 -9.337 -4.360 -10.509 1.00 0.00 O ATOM 804 CB PRO A 57 -7.640 -1.663 -11.334 1.00 0.00 C ATOM 805 CG PRO A 57 -6.196 -1.694 -11.700 1.00 0.00 C ATOM 806 CD PRO A 57 -5.445 -1.867 -10.409 1.00 0.00 C ATOM 0 HA PRO A 57 -8.518 -2.292 -9.408 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -8.265 -2.005 -12.159 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.964 -0.652 -11.087 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -5.985 -2.514 -12.387 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -5.901 -0.773 -12.203 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -4.535 -2.451 -10.548 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.147 -0.908 -9.986 1.00 0.00 H new ATOM 814 N ALA A 58 -7.186 -4.777 -11.020 1.00 0.00 N ATOM 815 CA ALA A 58 -7.444 -6.138 -11.473 1.00 0.00 C ATOM 816 C ALA A 58 -7.243 -7.141 -10.341 1.00 0.00 C ATOM 817 O ALA A 58 -7.992 -8.110 -10.217 1.00 0.00 O ATOM 818 CB ALA A 58 -6.544 -6.482 -12.651 1.00 0.00 C ATOM 0 H ALA A 58 -6.209 -4.490 -11.080 1.00 0.00 H new ATOM 0 HA ALA A 58 -8.484 -6.196 -11.795 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -6.748 -7.501 -12.979 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -6.739 -5.791 -13.471 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.500 -6.400 -12.348 1.00 0.00 H new ATOM 824 N CYS A 59 -6.228 -6.901 -9.519 1.00 0.00 N ATOM 825 CA CYS A 59 -5.927 -7.784 -8.397 1.00 0.00 C ATOM 826 C CYS A 59 -7.094 -7.832 -7.416 1.00 0.00 C ATOM 827 O CYS A 59 -7.677 -8.891 -7.181 1.00 0.00 O ATOM 828 CB CYS A 59 -4.660 -7.315 -7.678 1.00 0.00 C ATOM 829 SG CYS A 59 -3.162 -7.347 -8.714 1.00 0.00 S ATOM 0 H CYS A 59 -5.599 -6.103 -9.608 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.763 -8.788 -8.789 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.816 -6.299 -7.315 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.497 -7.945 -6.803 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.179 -6.787 -8.073 1.00 0.00 H new ATOM 834 N ARG A 60 -7.430 -6.680 -6.846 1.00 0.00 N ATOM 835 CA ARG A 60 -8.526 -6.591 -5.889 1.00 0.00 C ATOM 836 C ARG A 60 -9.685 -7.492 -6.305 1.00 0.00 C ATOM 837 O ARG A 60 -10.145 -8.325 -5.525 1.00 0.00 O ATOM 838 CB ARG A 60 -9.009 -5.144 -5.768 1.00 0.00 C ATOM 839 CG ARG A 60 -10.059 -4.942 -4.688 1.00 0.00 C ATOM 840 CD ARG A 60 -11.460 -4.881 -5.277 1.00 0.00 C ATOM 841 NE ARG A 60 -12.261 -3.817 -4.677 1.00 0.00 N ATOM 842 CZ ARG A 60 -13.589 -3.813 -4.669 1.00 0.00 C ATOM 843 NH1 ARG A 60 -14.262 -4.811 -5.226 1.00 0.00 N ATOM 844 NH2 ARG A 60 -14.247 -2.810 -4.103 1.00 0.00 N ATOM 0 H ARG A 60 -6.959 -5.794 -7.030 1.00 0.00 H new ATOM 0 HA ARG A 60 -8.157 -6.926 -4.920 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -8.155 -4.501 -5.557 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -9.419 -4.825 -6.726 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -10.002 -5.757 -3.966 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -9.851 -4.020 -4.145 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -11.394 -4.722 -6.353 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -11.958 -5.839 -5.126 1.00 0.00 H new ATOM 0 HE ARG A 60 -11.774 -3.034 -4.240 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -13.760 -5.584 -5.662 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -15.282 -4.805 -5.218 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -13.733 -2.041 -3.673 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -15.267 -2.808 -4.097 1.00 0.00 H new ATOM 858 N GLN A 61 -10.150 -7.318 -7.537 1.00 0.00 N ATOM 859 CA GLN A 61 -11.256 -8.115 -8.056 1.00 0.00 C ATOM 860 C GLN A 61 -11.159 -9.559 -7.574 1.00 0.00 C ATOM 861 O GLN A 61 -12.139 -10.133 -7.100 1.00 0.00 O ATOM 862 CB GLN A 61 -11.269 -8.074 -9.585 1.00 0.00 C ATOM 863 CG GLN A 61 -11.831 -6.782 -10.154 1.00 0.00 C ATOM 864 CD GLN A 61 -13.341 -6.706 -10.050 1.00 0.00 C ATOM 865 OE1 GLN A 61 -13.883 -6.208 -9.064 1.00 0.00 O ATOM 866 NE2 GLN A 61 -14.031 -7.202 -11.072 1.00 0.00 N ATOM 0 H GLN A 61 -9.779 -6.633 -8.195 1.00 0.00 H new ATOM 0 HA GLN A 61 -12.186 -7.688 -7.681 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -10.252 -8.211 -9.952 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -11.858 -8.912 -9.958 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -11.391 -5.936 -9.626 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -11.538 -6.692 -11.200 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -13.541 -7.606 -11.870 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -15.051 -7.179 -11.058 1.00 0.00 H new ATOM 875 N ALA A 62 -9.970 -10.140 -7.700 1.00 0.00 N ATOM 876 CA ALA A 62 -9.745 -11.517 -7.276 1.00 0.00 C ATOM 877 C ALA A 62 -9.707 -11.624 -5.755 1.00 0.00 C ATOM 878 O ALA A 62 -10.288 -12.540 -5.174 1.00 0.00 O ATOM 879 CB ALA A 62 -8.452 -12.048 -7.876 1.00 0.00 C ATOM 0 H ALA A 62 -9.149 -9.679 -8.092 1.00 0.00 H new ATOM 0 HA ALA A 62 -10.577 -12.123 -7.636 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -8.296 -13.077 -7.552 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.516 -12.016 -8.964 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -7.617 -11.432 -7.543 1.00 0.00 H new ATOM 885 N ALA A 63 -9.021 -10.682 -5.117 1.00 0.00 N ATOM 886 CA ALA A 63 -8.909 -10.670 -3.664 1.00 0.00 C ATOM 887 C ALA A 63 -10.156 -10.070 -3.022 1.00 0.00 C ATOM 888 O ALA A 63 -10.063 -9.280 -2.083 1.00 0.00 O ATOM 889 CB ALA A 63 -7.670 -9.898 -3.236 1.00 0.00 C ATOM 0 H ALA A 63 -8.534 -9.917 -5.584 1.00 0.00 H new ATOM 0 HA ALA A 63 -8.817 -11.701 -3.323 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -7.599 -9.897 -2.148 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -6.783 -10.371 -3.657 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -7.739 -8.871 -3.596 1.00 0.00 H new ATOM 895 N ARG A 64 -11.321 -10.450 -3.536 1.00 0.00 N ATOM 896 CA ARG A 64 -12.587 -9.948 -3.014 1.00 0.00 C ATOM 897 C ARG A 64 -13.173 -10.914 -1.989 1.00 0.00 C ATOM 898 O ARG A 64 -13.524 -10.519 -0.877 1.00 0.00 O ATOM 899 CB ARG A 64 -13.583 -9.731 -4.155 1.00 0.00 C ATOM 900 CG ARG A 64 -13.739 -8.274 -4.558 1.00 0.00 C ATOM 901 CD ARG A 64 -15.179 -7.807 -4.415 1.00 0.00 C ATOM 902 NE ARG A 64 -15.360 -6.941 -3.252 1.00 0.00 N ATOM 903 CZ ARG A 64 -16.366 -6.083 -3.125 1.00 0.00 C ATOM 904 NH1 ARG A 64 -17.276 -5.976 -4.083 1.00 0.00 N ATOM 905 NH2 ARG A 64 -16.463 -5.329 -2.038 1.00 0.00 N ATOM 0 H ARG A 64 -11.415 -11.104 -4.313 1.00 0.00 H new ATOM 0 HA ARG A 64 -12.396 -8.995 -2.521 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -13.260 -10.307 -5.022 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -14.555 -10.123 -3.857 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -13.091 -7.653 -3.939 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -13.414 -8.144 -5.590 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -15.478 -7.271 -5.316 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -15.834 -8.674 -4.327 1.00 0.00 H new ATOM 0 HE ARG A 64 -14.677 -6.998 -2.497 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -17.205 -6.554 -4.921 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -18.047 -5.316 -3.982 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -15.765 -5.408 -1.299 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -17.236 -4.670 -1.941 1.00 0.00 H new