USER MOD reduce.3.24.130724 H: found=0, std=0, add=555, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 558 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 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 43 CYS SG : rot 30:sc= 0 USER MOD Set 2.1: A 4 MET CE :methyl -141:sc= -1.02 (180deg=-0.0496) USER MOD Set 2.2: A 74 ASN : amide:sc= -1.33 X(o=-2.3,f=-2.8!) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.584 USER MOD Single : A 9 TYR OH : rot 180:sc= 0.0112 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -10.3! C(o=-10!,f=-11!) USER MOD Single : A 18 THR OG1 : rot 100:sc= -4.11! USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.0132 USER MOD Single : A 28 CYS SG : rot -178:sc= -5.18! USER MOD Single : A 35 CYS SG : rot 76:sc= -6.44 USER MOD Single : A 44 HIS : no HD1:sc= -2.93! K(o=-2.9!,f=0.39) USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 101:sc= 1.15 USER MOD Single : A 59 ASN : amide:sc= -0.127 X(o=-0.13,f=-0.068) USER MOD Single : A 62 MET CE :methyl -141:sc= -9.98! (180deg=-13.3!) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 72 GLN : amide:sc= -0.101 K(o=-0.1,f=-0.69) USER MOD ----------------------------------------------------------------- ATOM 76 N MET A 4 -3.229 -1.897 -11.462 1.00 0.00 N ATOM 77 CA MET A 4 -2.309 -2.732 -10.700 1.00 0.00 C ATOM 78 C MET A 4 -2.834 -2.943 -9.284 1.00 0.00 C ATOM 79 O MET A 4 -3.974 -2.593 -8.981 1.00 0.00 O ATOM 80 CB MET A 4 -0.917 -2.096 -10.669 1.00 0.00 C ATOM 81 CG MET A 4 -0.231 -2.078 -12.025 1.00 0.00 C ATOM 82 SD MET A 4 0.665 -3.605 -12.372 1.00 0.00 S ATOM 83 CE MET A 4 2.137 -3.367 -11.381 1.00 0.00 C ATOM 0 HA MET A 4 -2.233 -3.704 -11.187 1.00 0.00 H new ATOM 0 HB2 MET A 4 -1.001 -1.074 -10.299 1.00 0.00 H new ATOM 0 HB3 MET A 4 -0.292 -2.641 -9.961 1.00 0.00 H new ATOM 0 HG2 MET A 4 -0.977 -1.914 -12.803 1.00 0.00 H new ATOM 0 HG3 MET A 4 0.462 -1.238 -12.066 1.00 0.00 H new ATOM 0 HE1 MET A 4 3.005 -3.742 -11.923 1.00 0.00 H new ATOM 0 HE2 MET A 4 2.269 -2.305 -11.175 1.00 0.00 H new ATOM 0 HE3 MET A 4 2.034 -3.909 -10.441 1.00 0.00 H new ATOM 93 N PHE A 5 -2.010 -3.527 -8.421 1.00 0.00 N ATOM 94 CA PHE A 5 -2.423 -3.787 -7.048 1.00 0.00 C ATOM 95 C PHE A 5 -1.247 -3.712 -6.084 1.00 0.00 C ATOM 96 O PHE A 5 -0.087 -3.818 -6.485 1.00 0.00 O ATOM 97 CB PHE A 5 -3.078 -5.166 -6.954 1.00 0.00 C ATOM 98 CG PHE A 5 -2.131 -6.299 -7.233 1.00 0.00 C ATOM 99 CD1 PHE A 5 -1.577 -6.459 -8.493 1.00 0.00 C ATOM 100 CD2 PHE A 5 -1.795 -7.202 -6.238 1.00 0.00 C ATOM 101 CE1 PHE A 5 -0.704 -7.498 -8.755 1.00 0.00 C ATOM 102 CE2 PHE A 5 -0.923 -8.243 -6.493 1.00 0.00 C ATOM 103 CZ PHE A 5 -0.377 -8.391 -7.753 1.00 0.00 C ATOM 0 H PHE A 5 -1.061 -3.827 -8.645 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.140 -3.017 -6.765 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.499 -5.292 -5.957 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.908 -5.214 -7.659 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.830 -5.764 -9.280 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.220 -7.091 -5.251 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.278 -7.612 -9.741 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.669 -8.940 -5.708 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.305 -9.204 -7.955 1.00 0.00 H new ATOM 113 N LEU A 6 -1.564 -3.530 -4.808 1.00 0.00 N ATOM 114 CA LEU A 6 -0.547 -3.440 -3.769 1.00 0.00 C ATOM 115 C LEU A 6 -0.843 -4.419 -2.634 1.00 0.00 C ATOM 116 O LEU A 6 -1.997 -4.608 -2.252 1.00 0.00 O ATOM 117 CB LEU A 6 -0.488 -2.019 -3.222 1.00 0.00 C ATOM 118 CG LEU A 6 -1.806 -1.507 -2.653 1.00 0.00 C ATOM 119 CD1 LEU A 6 -1.913 -1.854 -1.177 1.00 0.00 C ATOM 120 CD2 LEU A 6 -1.939 -0.005 -2.869 1.00 0.00 C ATOM 0 H LEU A 6 -2.521 -3.442 -4.467 1.00 0.00 H new ATOM 0 HA LEU A 6 0.416 -3.700 -4.208 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.272 -1.974 -2.442 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.166 -1.349 -4.019 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.625 -1.996 -3.181 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.859 -1.482 -0.784 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.869 -2.936 -1.053 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.088 -1.393 -0.634 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.887 0.340 -2.455 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.117 0.509 -2.370 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.908 0.213 -3.936 1.00 0.00 H new ATOM 132 N THR A 7 0.206 -5.035 -2.098 1.00 0.00 N ATOM 133 CA THR A 7 0.052 -5.990 -1.004 1.00 0.00 C ATOM 134 C THR A 7 0.387 -5.352 0.338 1.00 0.00 C ATOM 135 O THR A 7 1.545 -5.043 0.616 1.00 0.00 O ATOM 136 CB THR A 7 0.937 -7.217 -1.222 1.00 0.00 C ATOM 137 OG1 THR A 7 0.672 -7.813 -2.480 1.00 0.00 O ATOM 138 CG2 THR A 7 0.741 -8.275 -0.158 1.00 0.00 C ATOM 0 H THR A 7 1.169 -4.891 -2.402 1.00 0.00 H new ATOM 0 HA THR A 7 -0.992 -6.302 -0.992 1.00 0.00 H new ATOM 0 HB THR A 7 1.964 -6.854 -1.174 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.250 -8.595 -2.600 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.394 -9.123 -0.363 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.984 -7.858 0.819 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.297 -8.608 -0.162 1.00 0.00 H new ATOM 146 N VAL A 8 -0.635 -5.165 1.167 1.00 0.00 N ATOM 147 CA VAL A 8 -0.452 -4.566 2.486 1.00 0.00 C ATOM 148 C VAL A 8 -0.195 -5.633 3.539 1.00 0.00 C ATOM 149 O VAL A 8 -0.503 -6.801 3.335 1.00 0.00 O ATOM 150 CB VAL A 8 -1.673 -3.724 2.909 1.00 0.00 C ATOM 151 CG1 VAL A 8 -1.289 -2.745 4.007 1.00 0.00 C ATOM 152 CG2 VAL A 8 -2.254 -2.987 1.715 1.00 0.00 C ATOM 0 H VAL A 8 -1.599 -5.419 0.950 1.00 0.00 H new ATOM 0 HA VAL A 8 0.415 -3.910 2.413 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.436 -4.397 3.299 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.162 -2.159 4.294 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -0.921 -3.295 4.873 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.508 -2.078 3.643 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.114 -2.399 2.034 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.498 -2.325 1.293 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.567 -3.708 0.960 1.00 0.00 H new ATOM 162 N TYR A 9 0.389 -5.227 4.659 1.00 0.00 N ATOM 163 CA TYR A 9 0.702 -6.152 5.738 1.00 0.00 C ATOM 164 C TYR A 9 -0.147 -5.880 6.969 1.00 0.00 C ATOM 165 O TYR A 9 -0.264 -4.738 7.428 1.00 0.00 O ATOM 166 CB TYR A 9 2.187 -6.081 6.083 1.00 0.00 C ATOM 167 CG TYR A 9 3.042 -6.965 5.204 1.00 0.00 C ATOM 168 CD1 TYR A 9 3.979 -7.827 5.755 1.00 0.00 C ATOM 169 CD2 TYR A 9 2.913 -6.934 3.820 1.00 0.00 C ATOM 170 CE1 TYR A 9 4.766 -8.633 4.954 1.00 0.00 C ATOM 171 CE2 TYR A 9 3.694 -7.738 3.012 1.00 0.00 C ATOM 172 CZ TYR A 9 4.621 -8.584 3.584 1.00 0.00 C ATOM 173 OH TYR A 9 5.403 -9.385 2.784 1.00 0.00 O ATOM 0 H TYR A 9 0.656 -4.260 4.843 1.00 0.00 H new ATOM 0 HA TYR A 9 0.469 -7.159 5.393 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.527 -5.049 5.991 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.326 -6.370 7.125 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.095 -7.869 6.828 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.190 -6.270 3.369 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.491 -9.298 5.399 1.00 0.00 H new ATOM 0 HE2 TYR A 9 3.579 -7.704 1.939 1.00 0.00 H new ATOM 0 HH TYR A 9 5.175 -9.230 1.844 1.00 0.00 H new ATOM 183 N LEU A 10 -0.732 -6.952 7.490 1.00 0.00 N ATOM 184 CA LEU A 10 -1.586 -6.881 8.670 1.00 0.00 C ATOM 185 C LEU A 10 -0.810 -7.238 9.929 1.00 0.00 C ATOM 186 O LEU A 10 -0.090 -8.237 9.966 1.00 0.00 O ATOM 187 CB LEU A 10 -2.770 -7.838 8.521 1.00 0.00 C ATOM 188 CG LEU A 10 -3.520 -7.752 7.195 1.00 0.00 C ATOM 189 CD1 LEU A 10 -2.861 -8.635 6.146 1.00 0.00 C ATOM 190 CD2 LEU A 10 -4.980 -8.137 7.384 1.00 0.00 C ATOM 0 H LEU A 10 -0.628 -7.892 7.108 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.948 -5.857 8.759 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.409 -8.858 8.649 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.474 -7.646 9.330 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.480 -6.721 6.843 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.412 -8.559 5.208 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.832 -8.309 5.990 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.866 -9.670 6.487 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.500 -8.070 6.429 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.041 -9.158 7.760 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.446 -7.459 8.099 1.00 0.00 H new ATOM 241 N GLU A 14 5.320 -9.459 8.351 1.00 0.00 N ATOM 242 CA GLU A 14 6.273 -10.549 8.191 1.00 0.00 C ATOM 243 C GLU A 14 5.763 -11.556 7.166 1.00 0.00 C ATOM 244 O GLU A 14 6.441 -11.856 6.184 1.00 0.00 O ATOM 245 CB GLU A 14 6.521 -11.241 9.534 1.00 0.00 C ATOM 246 CG GLU A 14 7.931 -11.048 10.066 1.00 0.00 C ATOM 247 CD GLU A 14 8.785 -12.293 9.919 1.00 0.00 C ATOM 248 OE1 GLU A 14 8.696 -13.179 10.792 1.00 0.00 O ATOM 249 OE2 GLU A 14 9.542 -12.380 8.929 1.00 0.00 O ATOM 0 HA GLU A 14 7.215 -10.134 7.832 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.810 -10.860 10.267 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.325 -12.308 9.425 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.405 -10.222 9.536 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.883 -10.767 11.118 1.00 0.00 H new ATOM 256 N GLN A 15 4.562 -12.075 7.404 1.00 0.00 N ATOM 257 CA GLN A 15 3.962 -13.051 6.500 1.00 0.00 C ATOM 258 C GLN A 15 2.466 -12.829 6.330 1.00 0.00 C ATOM 259 O GLN A 15 1.852 -13.455 5.466 1.00 0.00 O ATOM 260 CB GLN A 15 4.227 -14.473 7.000 1.00 0.00 C ATOM 261 CG GLN A 15 3.940 -14.661 8.482 1.00 0.00 C ATOM 262 CD GLN A 15 3.880 -16.122 8.883 1.00 0.00 C ATOM 263 OE1 GLN A 15 2.802 -16.677 9.091 1.00 0.00 O ATOM 264 NE2 GLN A 15 5.044 -16.753 8.995 1.00 0.00 N ATOM 0 H GLN A 15 3.987 -11.837 8.212 1.00 0.00 H new ATOM 0 HA GLN A 15 4.428 -12.917 5.524 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.614 -15.170 6.429 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.268 -14.730 6.805 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.713 -14.160 9.065 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.993 -14.181 8.729 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.914 -16.253 8.813 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.067 -17.737 9.263 1.00 0.00 H new ATOM 273 N HIS A 16 1.868 -11.923 7.106 1.00 0.00 N ATOM 274 CA HIS A 16 0.451 -11.667 6.926 1.00 0.00 C ATOM 275 C HIS A 16 0.299 -10.397 6.118 1.00 0.00 C ATOM 276 O HIS A 16 0.769 -9.330 6.512 1.00 0.00 O ATOM 277 CB HIS A 16 -0.234 -11.503 8.286 1.00 0.00 C ATOM 278 CG HIS A 16 -1.724 -11.391 8.216 1.00 0.00 C ATOM 279 ND1 HIS A 16 -2.435 -11.451 7.038 1.00 0.00 N ATOM 280 CD2 HIS A 16 -2.639 -11.197 9.195 1.00 0.00 C ATOM 281 CE1 HIS A 16 -3.722 -11.294 7.295 1.00 0.00 C ATOM 282 NE2 HIS A 16 -3.873 -11.138 8.600 1.00 0.00 N ATOM 0 H HIS A 16 2.326 -11.377 7.836 1.00 0.00 H new ATOM 0 HA HIS A 16 -0.015 -12.504 6.406 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.025 -12.354 8.915 1.00 0.00 H new ATOM 0 HB3 HIS A 16 0.163 -10.613 8.774 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.434 -11.105 10.251 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.516 -11.293 6.563 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.760 -10.997 9.083 1.00 0.00 H new ATOM 291 N PHE A 17 -0.362 -10.522 4.985 1.00 0.00 N ATOM 292 CA PHE A 17 -0.584 -9.394 4.108 1.00 0.00 C ATOM 293 C PHE A 17 -1.937 -9.469 3.436 1.00 0.00 C ATOM 294 O PHE A 17 -2.516 -10.547 3.293 1.00 0.00 O ATOM 295 CB PHE A 17 0.510 -9.311 3.055 1.00 0.00 C ATOM 296 CG PHE A 17 0.781 -10.629 2.411 1.00 0.00 C ATOM 297 CD1 PHE A 17 -0.035 -11.092 1.386 1.00 0.00 C ATOM 298 CD2 PHE A 17 1.845 -11.412 2.838 1.00 0.00 C ATOM 299 CE1 PHE A 17 0.218 -12.319 0.797 1.00 0.00 C ATOM 300 CE2 PHE A 17 2.099 -12.633 2.258 1.00 0.00 C ATOM 301 CZ PHE A 17 1.286 -13.090 1.234 1.00 0.00 C ATOM 0 H PHE A 17 -0.757 -11.401 4.650 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.559 -8.495 4.723 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.221 -8.589 2.291 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.426 -8.939 3.515 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.868 -10.494 1.048 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.481 -11.058 3.636 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.415 -12.676 -0.002 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.929 -13.233 2.600 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.483 -14.047 0.775 1.00 0.00 H new ATOM 311 N THR A 18 -2.402 -8.334 2.967 1.00 0.00 N ATOM 312 CA THR A 18 -3.645 -8.278 2.239 1.00 0.00 C ATOM 313 C THR A 18 -3.444 -7.453 0.979 1.00 0.00 C ATOM 314 O THR A 18 -3.176 -6.254 1.045 1.00 0.00 O ATOM 315 CB THR A 18 -4.765 -7.691 3.099 1.00 0.00 C ATOM 316 OG1 THR A 18 -5.995 -7.707 2.397 1.00 0.00 O ATOM 317 CG2 THR A 18 -4.499 -6.264 3.529 1.00 0.00 C ATOM 0 H THR A 18 -1.935 -7.434 3.078 1.00 0.00 H new ATOM 0 HA THR A 18 -3.944 -9.290 1.968 1.00 0.00 H new ATOM 0 HB THR A 18 -4.811 -8.320 3.988 1.00 0.00 H new ATOM 0 HG1 THR A 18 -6.530 -8.473 2.692 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.331 -5.906 4.136 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.580 -6.226 4.114 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.395 -5.632 2.647 1.00 0.00 H new ATOM 325 N GLU A 19 -3.550 -8.108 -0.167 1.00 0.00 N ATOM 326 CA GLU A 19 -3.353 -7.436 -1.441 1.00 0.00 C ATOM 327 C GLU A 19 -4.673 -6.951 -2.012 1.00 0.00 C ATOM 328 O GLU A 19 -5.733 -7.505 -1.718 1.00 0.00 O ATOM 329 CB GLU A 19 -2.646 -8.362 -2.432 1.00 0.00 C ATOM 330 CG GLU A 19 -3.103 -9.811 -2.367 1.00 0.00 C ATOM 331 CD GLU A 19 -4.609 -9.954 -2.462 1.00 0.00 C ATOM 332 OE1 GLU A 19 -5.157 -9.757 -3.566 1.00 0.00 O ATOM 333 OE2 GLU A 19 -5.242 -10.265 -1.430 1.00 0.00 O ATOM 0 H GLU A 19 -3.771 -9.101 -0.241 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.721 -6.565 -1.269 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.809 -7.987 -3.442 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.573 -8.323 -2.246 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.637 -10.371 -3.178 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.758 -10.255 -1.433 1.00 0.00 H new ATOM 340 N VAL A 20 -4.605 -5.891 -2.806 1.00 0.00 N ATOM 341 CA VAL A 20 -5.807 -5.309 -3.388 1.00 0.00 C ATOM 342 C VAL A 20 -5.544 -4.613 -4.724 1.00 0.00 C ATOM 343 O VAL A 20 -4.617 -3.808 -4.843 1.00 0.00 O ATOM 344 CB VAL A 20 -6.421 -4.275 -2.428 1.00 0.00 C ATOM 345 CG1 VAL A 20 -7.012 -4.963 -1.209 1.00 0.00 C ATOM 346 CG2 VAL A 20 -5.374 -3.245 -2.019 1.00 0.00 C ATOM 0 H VAL A 20 -3.737 -5.419 -3.061 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.491 -6.141 -3.559 1.00 0.00 H new ATOM 0 HB VAL A 20 -7.228 -3.755 -2.945 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -7.441 -4.216 -0.542 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.790 -5.657 -1.525 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.229 -5.510 -0.685 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.823 -2.520 -1.340 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.546 -3.747 -1.518 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.004 -2.731 -2.906 1.00 0.00 H new ATOM 356 N PRO A 21 -6.391 -4.889 -5.738 1.00 0.00 N ATOM 357 CA PRO A 21 -6.290 -4.269 -7.052 1.00 0.00 C ATOM 358 C PRO A 21 -7.076 -2.965 -7.088 1.00 0.00 C ATOM 359 O PRO A 21 -8.306 -2.974 -7.097 1.00 0.00 O ATOM 360 CB PRO A 21 -6.928 -5.312 -7.961 1.00 0.00 C ATOM 361 CG PRO A 21 -7.980 -5.955 -7.114 1.00 0.00 C ATOM 362 CD PRO A 21 -7.543 -5.809 -5.673 1.00 0.00 C ATOM 0 HA PRO A 21 -5.270 -4.011 -7.338 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.360 -4.852 -8.850 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.194 -6.041 -8.304 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.947 -5.478 -7.273 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.096 -7.007 -7.376 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.343 -5.403 -5.053 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.262 -6.770 -5.242 1.00 0.00 H new ATOM 370 N VAL A 22 -6.364 -1.846 -7.069 1.00 0.00 N ATOM 371 CA VAL A 22 -7.010 -0.539 -7.058 1.00 0.00 C ATOM 372 C VAL A 22 -6.687 0.284 -8.297 1.00 0.00 C ATOM 373 O VAL A 22 -5.531 0.404 -8.703 1.00 0.00 O ATOM 374 CB VAL A 22 -6.618 0.274 -5.790 1.00 0.00 C ATOM 375 CG1 VAL A 22 -5.387 -0.321 -5.123 1.00 0.00 C ATOM 376 CG2 VAL A 22 -6.381 1.751 -6.111 1.00 0.00 C ATOM 0 H VAL A 22 -5.344 -1.816 -7.061 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.082 -0.736 -7.050 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.458 0.213 -5.099 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.133 0.265 -4.239 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.594 -1.350 -4.829 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.551 -0.305 -5.822 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.110 2.283 -5.199 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.573 1.840 -6.837 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.291 2.184 -6.526 1.00 0.00 H new ATOM 386 N THR A 23 -7.723 0.898 -8.849 1.00 0.00 N ATOM 387 CA THR A 23 -7.577 1.776 -9.995 1.00 0.00 C ATOM 388 C THR A 23 -7.347 3.181 -9.456 1.00 0.00 C ATOM 389 O THR A 23 -7.508 3.402 -8.256 1.00 0.00 O ATOM 390 CB THR A 23 -8.829 1.728 -10.877 1.00 0.00 C ATOM 391 OG1 THR A 23 -9.847 2.563 -10.353 1.00 0.00 O ATOM 392 CG2 THR A 23 -9.406 0.336 -11.020 1.00 0.00 C ATOM 0 H THR A 23 -8.682 0.801 -8.516 1.00 0.00 H new ATOM 0 HA THR A 23 -6.738 1.463 -10.617 1.00 0.00 H new ATOM 0 HB THR A 23 -8.503 2.073 -11.858 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.637 2.519 -10.932 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.290 0.372 -11.656 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.662 -0.322 -11.470 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.682 -0.046 -10.037 1.00 0.00 H new ATOM 400 N PRO A 24 -6.967 4.156 -10.286 1.00 0.00 N ATOM 401 CA PRO A 24 -6.732 5.507 -9.790 1.00 0.00 C ATOM 402 C PRO A 24 -8.027 6.211 -9.398 1.00 0.00 C ATOM 403 O PRO A 24 -8.380 7.257 -9.944 1.00 0.00 O ATOM 404 CB PRO A 24 -6.037 6.202 -10.954 1.00 0.00 C ATOM 405 CG PRO A 24 -6.487 5.462 -12.169 1.00 0.00 C ATOM 406 CD PRO A 24 -6.734 4.038 -11.737 1.00 0.00 C ATOM 0 HA PRO A 24 -6.135 5.516 -8.878 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.314 7.255 -11.008 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.953 6.163 -10.847 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.394 5.906 -12.579 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -5.729 5.504 -12.951 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.595 3.607 -12.248 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.879 3.398 -11.956 1.00 0.00 H new ATOM 414 N GLU A 25 -8.719 5.620 -8.425 1.00 0.00 N ATOM 415 CA GLU A 25 -9.971 6.154 -7.906 1.00 0.00 C ATOM 416 C GLU A 25 -9.961 6.064 -6.385 1.00 0.00 C ATOM 417 O GLU A 25 -10.072 7.074 -5.689 1.00 0.00 O ATOM 418 CB GLU A 25 -11.163 5.384 -8.480 1.00 0.00 C ATOM 419 CG GLU A 25 -12.242 6.281 -9.062 1.00 0.00 C ATOM 420 CD GLU A 25 -13.495 5.515 -9.440 1.00 0.00 C ATOM 421 OE1 GLU A 25 -13.384 4.537 -10.209 1.00 0.00 O ATOM 422 OE2 GLU A 25 -14.587 5.894 -8.967 1.00 0.00 O ATOM 0 H GLU A 25 -8.423 4.754 -7.975 1.00 0.00 H new ATOM 0 HA GLU A 25 -10.069 7.197 -8.206 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -10.808 4.706 -9.256 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -11.599 4.768 -7.694 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -12.498 7.053 -8.337 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -11.851 6.789 -9.944 1.00 0.00 H new ATOM 429 N THR A 26 -9.787 4.845 -5.875 1.00 0.00 N ATOM 430 CA THR A 26 -9.714 4.622 -4.436 1.00 0.00 C ATOM 431 C THR A 26 -8.263 4.696 -3.992 1.00 0.00 C ATOM 432 O THR A 26 -7.361 4.369 -4.763 1.00 0.00 O ATOM 433 CB THR A 26 -10.307 3.272 -4.051 1.00 0.00 C ATOM 434 OG1 THR A 26 -9.850 2.251 -4.920 1.00 0.00 O ATOM 435 CG2 THR A 26 -11.820 3.258 -4.070 1.00 0.00 C ATOM 0 H THR A 26 -9.694 4.000 -6.438 1.00 0.00 H new ATOM 0 HA THR A 26 -10.297 5.395 -3.936 1.00 0.00 H new ATOM 0 HB THR A 26 -9.972 3.091 -3.030 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.242 1.394 -4.652 1.00 0.00 H new ATOM 0 HG21 THR A 26 -12.178 2.268 -3.787 1.00 0.00 H new ATOM 0 HG22 THR A 26 -12.200 3.997 -3.364 1.00 0.00 H new ATOM 0 HG23 THR A 26 -12.174 3.498 -5.073 1.00 0.00 H new ATOM 443 N ILE A 27 -8.028 5.136 -2.763 1.00 0.00 N ATOM 444 CA ILE A 27 -6.652 5.247 -2.280 1.00 0.00 C ATOM 445 C ILE A 27 -6.463 4.786 -0.832 1.00 0.00 C ATOM 446 O ILE A 27 -7.144 5.246 0.083 1.00 0.00 O ATOM 447 CB ILE A 27 -6.197 6.715 -2.378 1.00 0.00 C ATOM 448 CG1 ILE A 27 -6.891 7.571 -1.312 1.00 0.00 C ATOM 449 CG2 ILE A 27 -6.472 7.271 -3.766 1.00 0.00 C ATOM 450 CD1 ILE A 27 -8.377 7.310 -1.154 1.00 0.00 C ATOM 0 H ILE A 27 -8.747 5.416 -2.096 1.00 0.00 H new ATOM 0 HA ILE A 27 -6.055 4.588 -2.911 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.122 6.749 -2.200 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -6.402 7.399 -0.353 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -6.745 8.623 -1.559 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -6.143 8.309 -3.814 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -5.930 6.684 -4.507 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.541 7.219 -3.974 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.780 7.961 -0.378 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -8.884 7.512 -2.097 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -8.536 6.269 -0.872 1.00 0.00 H new ATOM 462 N CYS A 28 -5.483 3.909 -0.639 1.00 0.00 N ATOM 463 CA CYS A 28 -5.111 3.386 0.681 1.00 0.00 C ATOM 464 C CYS A 28 -6.332 3.135 1.572 1.00 0.00 C ATOM 465 O CYS A 28 -6.216 3.044 2.801 1.00 0.00 O ATOM 466 CB CYS A 28 -4.123 4.330 1.362 1.00 0.00 C ATOM 467 SG CYS A 28 -3.349 3.645 2.849 1.00 0.00 S ATOM 0 H CYS A 28 -4.916 3.534 -1.399 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.630 2.420 0.528 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.342 4.597 0.650 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.641 5.251 1.627 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.560 4.534 3.376 1.00 0.00 H new ATOM 473 N ARG A 29 -7.485 2.957 0.945 1.00 0.00 N ATOM 474 CA ARG A 29 -8.712 2.662 1.662 1.00 0.00 C ATOM 475 C ARG A 29 -8.752 1.175 1.880 1.00 0.00 C ATOM 476 O ARG A 29 -9.086 0.687 2.957 1.00 0.00 O ATOM 477 CB ARG A 29 -9.937 3.123 0.867 1.00 0.00 C ATOM 478 CG ARG A 29 -10.207 4.615 0.977 1.00 0.00 C ATOM 479 CD ARG A 29 -10.628 5.003 2.385 1.00 0.00 C ATOM 480 NE ARG A 29 -11.863 4.335 2.792 1.00 0.00 N ATOM 481 CZ ARG A 29 -12.443 4.508 3.978 1.00 0.00 C ATOM 482 NH1 ARG A 29 -11.905 5.325 4.876 1.00 0.00 N ATOM 483 NH2 ARG A 29 -13.564 3.862 4.269 1.00 0.00 N ATOM 0 H ARG A 29 -7.594 3.013 -0.068 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.733 3.193 2.613 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.797 2.864 -0.182 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.813 2.577 1.216 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.311 5.169 0.698 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -10.989 4.897 0.272 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.831 4.749 3.084 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.766 6.083 2.437 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.306 3.699 2.129 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -11.042 5.824 4.659 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.354 5.453 5.783 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.982 3.232 3.584 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.008 3.995 5.178 1.00 0.00 H new ATOM 497 N ASP A 30 -8.342 0.466 0.842 1.00 0.00 N ATOM 498 CA ASP A 30 -8.256 -0.979 0.898 1.00 0.00 C ATOM 499 C ASP A 30 -7.103 -1.360 1.820 1.00 0.00 C ATOM 500 O ASP A 30 -7.141 -2.390 2.492 1.00 0.00 O ATOM 501 CB ASP A 30 -8.036 -1.562 -0.498 1.00 0.00 C ATOM 502 CG ASP A 30 -9.335 -1.966 -1.168 1.00 0.00 C ATOM 503 OD1 ASP A 30 -10.263 -2.398 -0.452 1.00 0.00 O ATOM 504 OD2 ASP A 30 -9.424 -1.848 -2.409 1.00 0.00 O ATOM 0 H ASP A 30 -8.063 0.871 -0.051 1.00 0.00 H new ATOM 0 HA ASP A 30 -9.191 -1.386 1.284 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -7.524 -0.827 -1.119 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -7.382 -2.431 -0.427 1.00 0.00 H new ATOM 509 N VAL A 31 -6.080 -0.500 1.855 1.00 0.00 N ATOM 510 CA VAL A 31 -4.917 -0.723 2.702 1.00 0.00 C ATOM 511 C VAL A 31 -5.314 -0.661 4.173 1.00 0.00 C ATOM 512 O VAL A 31 -5.035 -1.585 4.942 1.00 0.00 O ATOM 513 CB VAL A 31 -3.832 0.353 2.437 1.00 0.00 C ATOM 514 CG1 VAL A 31 -2.682 0.260 3.432 1.00 0.00 C ATOM 515 CG2 VAL A 31 -3.302 0.258 1.017 1.00 0.00 C ATOM 0 H VAL A 31 -6.039 0.357 1.303 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.517 -1.709 2.466 1.00 0.00 H new ATOM 0 HB VAL A 31 -4.312 1.323 2.569 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.945 1.032 3.210 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.063 0.403 4.443 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -2.214 -0.721 3.356 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.543 1.024 0.860 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.862 -0.726 0.858 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.120 0.408 0.312 1.00 0.00 H new ATOM 525 N VAL A 32 -5.972 0.428 4.560 1.00 0.00 N ATOM 526 CA VAL A 32 -6.403 0.589 5.943 1.00 0.00 C ATOM 527 C VAL A 32 -7.586 -0.316 6.274 1.00 0.00 C ATOM 528 O VAL A 32 -7.597 -0.986 7.307 1.00 0.00 O ATOM 529 CB VAL A 32 -6.769 2.048 6.259 1.00 0.00 C ATOM 530 CG1 VAL A 32 -7.204 2.176 7.711 1.00 0.00 C ATOM 531 CG2 VAL A 32 -5.587 2.960 5.967 1.00 0.00 C ATOM 0 H VAL A 32 -6.216 1.203 3.943 1.00 0.00 H new ATOM 0 HA VAL A 32 -5.556 0.299 6.564 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.601 2.351 5.623 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -7.461 3.214 7.924 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.074 1.543 7.887 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -6.389 1.863 8.364 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.858 3.991 6.195 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -4.738 2.664 6.583 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -5.317 2.880 4.914 1.00 0.00 H new ATOM 541 N ASP A 33 -8.587 -0.320 5.401 1.00 0.00 N ATOM 542 CA ASP A 33 -9.785 -1.129 5.608 1.00 0.00 C ATOM 543 C ASP A 33 -9.444 -2.596 5.857 1.00 0.00 C ATOM 544 O ASP A 33 -10.024 -3.231 6.738 1.00 0.00 O ATOM 545 CB ASP A 33 -10.721 -1.014 4.403 1.00 0.00 C ATOM 546 CG ASP A 33 -11.414 0.333 4.334 1.00 0.00 C ATOM 547 OD1 ASP A 33 -11.785 0.865 5.402 1.00 0.00 O ATOM 548 OD2 ASP A 33 -11.585 0.857 3.213 1.00 0.00 O ATOM 0 H ASP A 33 -8.594 0.229 4.541 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.286 -0.744 6.496 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.151 -1.173 3.488 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -11.471 -1.803 4.453 1.00 0.00 H new ATOM 553 N LEU A 34 -8.518 -3.140 5.073 1.00 0.00 N ATOM 554 CA LEU A 34 -8.136 -4.540 5.222 1.00 0.00 C ATOM 555 C LEU A 34 -7.158 -4.745 6.375 1.00 0.00 C ATOM 556 O LEU A 34 -7.204 -5.770 7.054 1.00 0.00 O ATOM 557 CB LEU A 34 -7.532 -5.074 3.923 1.00 0.00 C ATOM 558 CG LEU A 34 -8.551 -5.553 2.888 1.00 0.00 C ATOM 559 CD1 LEU A 34 -7.895 -5.726 1.528 1.00 0.00 C ATOM 560 CD2 LEU A 34 -9.195 -6.856 3.340 1.00 0.00 C ATOM 0 H LEU A 34 -8.023 -2.639 4.335 1.00 0.00 H new ATOM 0 HA LEU A 34 -9.044 -5.098 5.452 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.921 -4.291 3.474 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.864 -5.901 4.163 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.329 -4.795 2.797 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -8.638 -6.067 0.807 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -7.481 -4.772 1.200 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.095 -6.463 1.601 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.918 -7.183 2.592 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.426 -7.619 3.460 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.703 -6.700 4.292 1.00 0.00 H new ATOM 572 N CYS A 35 -6.266 -3.781 6.598 1.00 0.00 N ATOM 573 CA CYS A 35 -5.292 -3.904 7.673 1.00 0.00 C ATOM 574 C CYS A 35 -5.736 -3.168 8.929 1.00 0.00 C ATOM 575 O CYS A 35 -4.917 -2.713 9.727 1.00 0.00 O ATOM 576 CB CYS A 35 -3.930 -3.401 7.209 1.00 0.00 C ATOM 577 SG CYS A 35 -3.222 -4.356 5.848 1.00 0.00 S ATOM 0 H CYS A 35 -6.200 -2.920 6.056 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.213 -4.961 7.929 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.024 -2.360 6.899 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.239 -3.421 8.052 1.00 0.00 H new ATOM 0 HG CYS A 35 -3.824 -4.043 4.739 1.00 0.00 H new ATOM 583 N LYS A 36 -7.039 -3.083 9.101 1.00 0.00 N ATOM 584 CA LYS A 36 -7.629 -2.433 10.264 1.00 0.00 C ATOM 585 C LYS A 36 -8.250 -3.470 11.196 1.00 0.00 C ATOM 586 O LYS A 36 -8.821 -4.463 10.741 1.00 0.00 O ATOM 587 CB LYS A 36 -8.692 -1.421 9.830 1.00 0.00 C ATOM 588 CG LYS A 36 -8.186 0.010 9.779 1.00 0.00 C ATOM 589 CD LYS A 36 -8.023 0.594 11.172 1.00 0.00 C ATOM 590 CE LYS A 36 -6.662 0.258 11.759 1.00 0.00 C ATOM 591 NZ LYS A 36 -6.007 1.451 12.364 1.00 0.00 N ATOM 0 H LYS A 36 -7.721 -3.460 8.443 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.839 -1.906 10.799 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -9.066 -1.700 8.845 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.535 -1.475 10.519 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.230 0.040 9.257 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.882 0.623 9.206 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.146 1.676 11.131 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.807 0.209 11.824 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -6.775 -0.517 12.517 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -6.021 -0.151 10.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -5.082 1.179 12.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.875 2.182 11.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.606 1.827 13.127 1.00 0.00 H new ATOM 679 N CYS A 43 -3.949 6.957 11.461 1.00 0.00 N ATOM 680 CA CYS A 43 -2.871 6.021 11.156 1.00 0.00 C ATOM 681 C CYS A 43 -2.388 6.208 9.721 1.00 0.00 C ATOM 682 O CYS A 43 -3.071 6.826 8.905 1.00 0.00 O ATOM 683 CB CYS A 43 -3.343 4.580 11.365 1.00 0.00 C ATOM 684 SG CYS A 43 -3.803 4.196 13.072 1.00 0.00 S ATOM 0 HA CYS A 43 -2.041 6.223 11.833 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -4.200 4.392 10.718 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.551 3.900 11.051 1.00 0.00 H new ATOM 0 HG CYS A 43 -4.248 5.270 13.653 1.00 0.00 H new ATOM 690 N HIS A 44 -1.208 5.674 9.417 1.00 0.00 N ATOM 691 CA HIS A 44 -0.646 5.795 8.077 1.00 0.00 C ATOM 692 C HIS A 44 -0.162 4.448 7.550 1.00 0.00 C ATOM 693 O HIS A 44 0.130 3.527 8.316 1.00 0.00 O ATOM 694 CB HIS A 44 0.501 6.820 8.058 1.00 0.00 C ATOM 695 CG HIS A 44 1.872 6.226 8.230 1.00 0.00 C ATOM 696 ND1 HIS A 44 2.442 6.003 9.465 1.00 0.00 N ATOM 697 CD2 HIS A 44 2.788 5.810 7.315 1.00 0.00 C ATOM 698 CE1 HIS A 44 3.644 5.480 9.308 1.00 0.00 C ATOM 699 NE2 HIS A 44 3.877 5.352 8.015 1.00 0.00 N ATOM 0 H HIS A 44 -0.626 5.157 10.076 1.00 0.00 H new ATOM 0 HA HIS A 44 -1.441 6.147 7.419 1.00 0.00 H new ATOM 0 HB2 HIS A 44 0.470 7.363 7.113 1.00 0.00 H new ATOM 0 HB3 HIS A 44 0.333 7.549 8.851 1.00 0.00 H new ATOM 0 HD2 HIS A 44 2.679 5.835 6.241 1.00 0.00 H new ATOM 0 HE1 HIS A 44 4.322 5.204 10.102 1.00 0.00 H new ATOM 0 HE2 HIS A 44 4.729 4.974 7.602 1.00 0.00 H new ATOM 708 N LEU A 45 -0.062 4.358 6.231 1.00 0.00 N ATOM 709 CA LEU A 45 0.408 3.148 5.578 1.00 0.00 C ATOM 710 C LEU A 45 1.899 3.294 5.294 1.00 0.00 C ATOM 711 O LEU A 45 2.372 4.397 5.080 1.00 0.00 O ATOM 712 CB LEU A 45 -0.379 2.910 4.283 1.00 0.00 C ATOM 713 CG LEU A 45 0.271 1.955 3.277 1.00 0.00 C ATOM 714 CD1 LEU A 45 0.239 0.527 3.795 1.00 0.00 C ATOM 715 CD2 LEU A 45 -0.421 2.050 1.925 1.00 0.00 C ATOM 0 H LEU A 45 -0.302 5.115 5.590 1.00 0.00 H new ATOM 0 HA LEU A 45 0.250 2.286 6.226 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.363 2.519 4.544 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.537 3.871 3.794 1.00 0.00 H new ATOM 0 HG LEU A 45 1.313 2.249 3.151 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.705 -0.135 3.066 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.783 0.470 4.738 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.795 0.221 3.954 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.055 1.364 1.224 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.472 1.785 2.035 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.342 3.069 1.546 1.00 0.00 H new ATOM 727 N ALA A 46 2.642 2.199 5.315 1.00 0.00 N ATOM 728 CA ALA A 46 4.080 2.266 5.066 1.00 0.00 C ATOM 729 C ALA A 46 4.440 1.601 3.740 1.00 0.00 C ATOM 730 O ALA A 46 3.734 0.699 3.281 1.00 0.00 O ATOM 731 CB ALA A 46 4.844 1.619 6.212 1.00 0.00 C ATOM 0 H ALA A 46 2.283 1.262 5.499 1.00 0.00 H new ATOM 0 HA ALA A 46 4.365 3.316 5.002 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.914 1.676 6.014 1.00 0.00 H new ATOM 0 HB2 ALA A 46 4.619 2.143 7.141 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.547 0.574 6.303 1.00 0.00 H new ATOM 737 N GLU A 47 5.539 2.041 3.126 1.00 0.00 N ATOM 738 CA GLU A 47 5.970 1.457 1.860 1.00 0.00 C ATOM 739 C GLU A 47 7.491 1.256 1.827 1.00 0.00 C ATOM 740 O GLU A 47 8.255 2.217 1.794 1.00 0.00 O ATOM 741 CB GLU A 47 5.508 2.339 0.706 1.00 0.00 C ATOM 742 CG GLU A 47 6.342 3.592 0.499 1.00 0.00 C ATOM 743 CD GLU A 47 5.511 4.772 0.039 1.00 0.00 C ATOM 744 OE1 GLU A 47 5.350 5.729 0.825 1.00 0.00 O ATOM 745 OE2 GLU A 47 5.020 4.740 -1.109 1.00 0.00 O ATOM 0 H GLU A 47 6.137 2.788 3.479 1.00 0.00 H new ATOM 0 HA GLU A 47 5.514 0.472 1.757 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.523 1.752 -0.212 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.473 2.631 0.881 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.845 3.848 1.431 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.119 3.390 -0.238 1.00 0.00 H new ATOM 752 N VAL A 48 7.915 -0.008 1.829 1.00 0.00 N ATOM 753 CA VAL A 48 9.339 -0.349 1.790 1.00 0.00 C ATOM 754 C VAL A 48 9.668 -1.258 0.617 1.00 0.00 C ATOM 755 O VAL A 48 9.023 -2.291 0.425 1.00 0.00 O ATOM 756 CB VAL A 48 9.828 -1.002 3.116 1.00 0.00 C ATOM 757 CG1 VAL A 48 9.910 -2.525 3.017 1.00 0.00 C ATOM 758 CG2 VAL A 48 11.184 -0.437 3.513 1.00 0.00 C ATOM 0 H VAL A 48 7.292 -0.815 1.857 1.00 0.00 H new ATOM 0 HA VAL A 48 9.870 0.594 1.662 1.00 0.00 H new ATOM 0 HB VAL A 48 9.091 -0.762 3.882 1.00 0.00 H new ATOM 0 HG11 VAL A 48 10.256 -2.933 3.967 1.00 0.00 H new ATOM 0 HG12 VAL A 48 8.924 -2.928 2.786 1.00 0.00 H new ATOM 0 HG13 VAL A 48 10.609 -2.801 2.227 1.00 0.00 H new ATOM 0 HG21 VAL A 48 11.514 -0.902 4.442 1.00 0.00 H new ATOM 0 HG22 VAL A 48 11.909 -0.644 2.726 1.00 0.00 H new ATOM 0 HG23 VAL A 48 11.101 0.640 3.656 1.00 0.00 H new ATOM 768 N TRP A 49 10.679 -0.899 -0.156 1.00 0.00 N ATOM 769 CA TRP A 49 11.077 -1.734 -1.272 1.00 0.00 C ATOM 770 C TRP A 49 12.588 -1.686 -1.495 1.00 0.00 C ATOM 771 O TRP A 49 13.149 -0.635 -1.801 1.00 0.00 O ATOM 772 CB TRP A 49 10.295 -1.352 -2.531 1.00 0.00 C ATOM 773 CG TRP A 49 11.128 -0.859 -3.658 1.00 0.00 C ATOM 774 CD1 TRP A 49 11.655 -1.573 -4.691 1.00 0.00 C ATOM 775 CD2 TRP A 49 11.517 0.478 -3.847 1.00 0.00 C ATOM 776 NE1 TRP A 49 12.354 -0.733 -5.524 1.00 0.00 N ATOM 777 CE2 TRP A 49 12.286 0.543 -5.016 1.00 0.00 C ATOM 778 CE3 TRP A 49 11.274 1.625 -3.118 1.00 0.00 C ATOM 779 CZ2 TRP A 49 12.826 1.741 -5.477 1.00 0.00 C ATOM 780 CZ3 TRP A 49 11.804 2.820 -3.568 1.00 0.00 C ATOM 781 CH2 TRP A 49 12.576 2.870 -4.739 1.00 0.00 C ATOM 0 H TRP A 49 11.230 -0.049 -0.034 1.00 0.00 H new ATOM 0 HA TRP A 49 10.832 -2.769 -1.032 1.00 0.00 H new ATOM 0 HB2 TRP A 49 9.731 -2.221 -2.868 1.00 0.00 H new ATOM 0 HB3 TRP A 49 9.569 -0.582 -2.271 1.00 0.00 H new ATOM 0 HD1 TRP A 49 11.541 -2.637 -4.834 1.00 0.00 H new ATOM 0 HE1 TRP A 49 12.842 -1.010 -6.376 1.00 0.00 H new ATOM 0 HE3 TRP A 49 10.682 1.590 -2.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 13.418 1.780 -6.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 11.622 3.727 -3.011 1.00 0.00 H new ATOM 0 HH2 TRP A 49 12.981 3.816 -5.066 1.00 0.00 H new ATOM 792 N CYS A 50 13.240 -2.835 -1.342 1.00 0.00 N ATOM 793 CA CYS A 50 14.683 -2.928 -1.529 1.00 0.00 C ATOM 794 C CYS A 50 15.424 -2.027 -0.545 1.00 0.00 C ATOM 795 O CYS A 50 16.449 -1.435 -0.882 1.00 0.00 O ATOM 796 CB CYS A 50 15.055 -2.550 -2.965 1.00 0.00 C ATOM 797 SG CYS A 50 16.619 -3.259 -3.532 1.00 0.00 S ATOM 0 H CYS A 50 12.791 -3.715 -1.089 1.00 0.00 H new ATOM 0 HA CYS A 50 14.982 -3.959 -1.340 1.00 0.00 H new ATOM 0 HB2 CYS A 50 14.257 -2.875 -3.633 1.00 0.00 H new ATOM 0 HB3 CYS A 50 15.112 -1.464 -3.041 1.00 0.00 H new ATOM 0 HG CYS A 50 16.846 -2.885 -4.756 1.00 0.00 H new ATOM 803 N GLY A 51 14.898 -1.929 0.671 1.00 0.00 N ATOM 804 CA GLY A 51 15.525 -1.100 1.685 1.00 0.00 C ATOM 805 C GLY A 51 15.041 0.338 1.655 1.00 0.00 C ATOM 806 O GLY A 51 15.348 1.119 2.556 1.00 0.00 O ATOM 0 H GLY A 51 14.050 -2.408 0.973 1.00 0.00 H new ATOM 0 HA2 GLY A 51 15.325 -1.525 2.669 1.00 0.00 H new ATOM 0 HA3 GLY A 51 16.606 -1.117 1.544 1.00 0.00 H new ATOM 810 N SER A 52 14.283 0.692 0.622 1.00 0.00 N ATOM 811 CA SER A 52 13.759 2.047 0.489 1.00 0.00 C ATOM 812 C SER A 52 12.377 2.156 1.121 1.00 0.00 C ATOM 813 O SER A 52 11.378 1.760 0.523 1.00 0.00 O ATOM 814 CB SER A 52 13.690 2.451 -0.986 1.00 0.00 C ATOM 815 OG SER A 52 14.385 1.527 -1.805 1.00 0.00 O ATOM 0 H SER A 52 14.018 0.061 -0.134 1.00 0.00 H new ATOM 0 HA SER A 52 14.435 2.724 1.011 1.00 0.00 H new ATOM 0 HB2 SER A 52 12.648 2.508 -1.301 1.00 0.00 H new ATOM 0 HB3 SER A 52 14.117 3.446 -1.113 1.00 0.00 H new ATOM 0 HG SER A 52 13.743 0.926 -2.238 1.00 0.00 H new ATOM 821 N GLU A 53 12.330 2.692 2.335 1.00 0.00 N ATOM 822 CA GLU A 53 11.069 2.848 3.048 1.00 0.00 C ATOM 823 C GLU A 53 10.591 4.298 3.001 1.00 0.00 C ATOM 824 O GLU A 53 11.380 5.226 3.176 1.00 0.00 O ATOM 825 CB GLU A 53 11.225 2.407 4.504 1.00 0.00 C ATOM 826 CG GLU A 53 9.942 1.870 5.117 1.00 0.00 C ATOM 827 CD GLU A 53 10.178 1.147 6.428 1.00 0.00 C ATOM 828 OE1 GLU A 53 9.216 1.009 7.213 1.00 0.00 O ATOM 829 OE2 GLU A 53 11.326 0.717 6.670 1.00 0.00 O ATOM 0 H GLU A 53 13.148 3.025 2.845 1.00 0.00 H new ATOM 0 HA GLU A 53 10.326 2.219 2.558 1.00 0.00 H new ATOM 0 HB2 GLU A 53 11.995 1.638 4.562 1.00 0.00 H new ATOM 0 HB3 GLU A 53 11.574 3.253 5.096 1.00 0.00 H new ATOM 0 HG2 GLU A 53 9.250 2.696 5.282 1.00 0.00 H new ATOM 0 HG3 GLU A 53 9.465 1.189 4.412 1.00 0.00 H new ATOM 836 N ARG A 54 9.295 4.486 2.771 1.00 0.00 N ATOM 837 CA ARG A 54 8.717 5.823 2.707 1.00 0.00 C ATOM 838 C ARG A 54 7.325 5.849 3.339 1.00 0.00 C ATOM 839 O ARG A 54 6.631 4.830 3.378 1.00 0.00 O ATOM 840 CB ARG A 54 8.651 6.309 1.257 1.00 0.00 C ATOM 841 CG ARG A 54 9.686 7.374 0.928 1.00 0.00 C ATOM 842 CD ARG A 54 9.089 8.771 0.988 1.00 0.00 C ATOM 843 NE ARG A 54 9.788 9.703 0.106 1.00 0.00 N ATOM 844 CZ ARG A 54 10.989 10.212 0.370 1.00 0.00 C ATOM 845 NH1 ARG A 54 11.626 9.884 1.488 1.00 0.00 N ATOM 846 NH2 ARG A 54 11.555 11.054 -0.484 1.00 0.00 N ATOM 0 H ARG A 54 8.626 3.730 2.626 1.00 0.00 H new ATOM 0 HA ARG A 54 9.361 6.496 3.273 1.00 0.00 H new ATOM 0 HB2 ARG A 54 8.791 5.458 0.590 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.656 6.707 1.060 1.00 0.00 H new ATOM 0 HG2 ARG A 54 10.518 7.303 1.629 1.00 0.00 H new ATOM 0 HG3 ARG A 54 10.091 7.193 -0.068 1.00 0.00 H new ATOM 0 HD2 ARG A 54 8.036 8.728 0.709 1.00 0.00 H new ATOM 0 HD3 ARG A 54 9.132 9.140 2.013 1.00 0.00 H new ATOM 0 HE ARG A 54 9.329 9.979 -0.762 1.00 0.00 H new ATOM 0 HH11 ARG A 54 11.195 9.239 2.150 1.00 0.00 H new ATOM 0 HH12 ARG A 54 12.546 10.277 1.685 1.00 0.00 H new ATOM 0 HH21 ARG A 54 11.070 11.312 -1.343 1.00 0.00 H new ATOM 0 HH22 ARG A 54 12.475 11.444 -0.281 1.00 0.00 H new ATOM 860 N PRO A 55 6.902 7.020 3.855 1.00 0.00 N ATOM 861 CA PRO A 55 5.594 7.183 4.496 1.00 0.00 C ATOM 862 C PRO A 55 4.448 7.210 3.489 1.00 0.00 C ATOM 863 O PRO A 55 4.491 7.942 2.501 1.00 0.00 O ATOM 864 CB PRO A 55 5.700 8.539 5.216 1.00 0.00 C ATOM 865 CG PRO A 55 7.128 8.962 5.088 1.00 0.00 C ATOM 866 CD PRO A 55 7.661 8.276 3.867 1.00 0.00 C ATOM 0 HA PRO A 55 5.372 6.349 5.162 1.00 0.00 H new ATOM 0 HB2 PRO A 55 5.033 9.274 4.765 1.00 0.00 H new ATOM 0 HB3 PRO A 55 5.412 8.448 6.263 1.00 0.00 H new ATOM 0 HG2 PRO A 55 7.206 10.045 4.991 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.698 8.680 5.973 1.00 0.00 H new ATOM 0 HD2 PRO A 55 7.490 8.863 2.964 1.00 0.00 H new ATOM 0 HD3 PRO A 55 8.735 8.101 3.935 1.00 0.00 H new ATOM 874 N VAL A 56 3.422 6.409 3.756 1.00 0.00 N ATOM 875 CA VAL A 56 2.252 6.333 2.886 1.00 0.00 C ATOM 876 C VAL A 56 1.042 6.990 3.529 1.00 0.00 C ATOM 877 O VAL A 56 0.760 6.796 4.717 1.00 0.00 O ATOM 878 CB VAL A 56 1.876 4.882 2.541 1.00 0.00 C ATOM 879 CG1 VAL A 56 1.136 4.817 1.212 1.00 0.00 C ATOM 880 CG2 VAL A 56 3.114 3.990 2.551 1.00 0.00 C ATOM 0 H VAL A 56 3.376 5.800 4.573 1.00 0.00 H new ATOM 0 HA VAL A 56 2.527 6.860 1.973 1.00 0.00 H new ATOM 0 HB VAL A 56 1.197 4.505 3.306 1.00 0.00 H new ATOM 0 HG11 VAL A 56 0.880 3.781 0.988 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.224 5.411 1.274 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.773 5.212 0.421 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.828 2.968 2.305 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.830 4.354 1.814 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.569 4.011 3.541 1.00 0.00 H new ATOM 890 N ALA A 57 0.325 7.751 2.724 1.00 0.00 N ATOM 891 CA ALA A 57 -0.869 8.450 3.172 1.00 0.00 C ATOM 892 C ALA A 57 -2.124 7.696 2.758 1.00 0.00 C ATOM 893 O ALA A 57 -2.187 7.126 1.667 1.00 0.00 O ATOM 894 CB ALA A 57 -0.882 9.855 2.597 1.00 0.00 C ATOM 0 H ALA A 57 0.552 7.903 1.741 1.00 0.00 H new ATOM 0 HA ALA A 57 -0.855 8.508 4.260 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -1.777 10.378 2.934 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.002 10.395 2.936 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -0.880 9.803 1.508 1.00 0.00 H new ATOM 900 N ASP A 58 -3.129 7.694 3.627 1.00 0.00 N ATOM 901 CA ASP A 58 -4.373 7.002 3.330 1.00 0.00 C ATOM 902 C ASP A 58 -5.067 7.594 2.109 1.00 0.00 C ATOM 903 O ASP A 58 -6.019 7.011 1.594 1.00 0.00 O ATOM 904 CB ASP A 58 -5.328 7.034 4.519 1.00 0.00 C ATOM 905 CG ASP A 58 -4.633 6.736 5.833 1.00 0.00 C ATOM 906 OD1 ASP A 58 -5.056 7.295 6.867 1.00 0.00 O ATOM 907 OD2 ASP A 58 -3.668 5.945 5.828 1.00 0.00 O ATOM 0 H ASP A 58 -3.106 8.160 4.534 1.00 0.00 H new ATOM 0 HA ASP A 58 -4.109 5.966 3.116 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -5.799 8.015 4.576 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -6.124 6.307 4.360 1.00 0.00 H new ATOM 912 N ASN A 59 -4.605 8.758 1.659 1.00 0.00 N ATOM 913 CA ASN A 59 -5.207 9.417 0.509 1.00 0.00 C ATOM 914 C ASN A 59 -4.317 9.330 -0.737 1.00 0.00 C ATOM 915 O ASN A 59 -4.446 10.146 -1.650 1.00 0.00 O ATOM 916 CB ASN A 59 -5.491 10.884 0.837 1.00 0.00 C ATOM 917 CG ASN A 59 -6.596 11.467 -0.022 1.00 0.00 C ATOM 918 OD1 ASN A 59 -6.379 12.422 -0.769 1.00 0.00 O ATOM 919 ND2 ASN A 59 -7.789 10.895 0.079 1.00 0.00 N ATOM 0 H ASN A 59 -3.819 9.260 2.073 1.00 0.00 H new ATOM 0 HA ASN A 59 -6.140 8.898 0.287 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -5.768 10.971 1.888 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -4.581 11.467 0.698 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -8.571 11.245 -0.475 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -7.924 10.106 0.711 1.00 0.00 H new ATOM 926 N GLU A 60 -3.412 8.352 -0.774 1.00 0.00 N ATOM 927 CA GLU A 60 -2.511 8.191 -1.916 1.00 0.00 C ATOM 928 C GLU A 60 -2.988 7.088 -2.866 1.00 0.00 C ATOM 929 O GLU A 60 -3.159 5.937 -2.463 1.00 0.00 O ATOM 930 CB GLU A 60 -1.099 7.886 -1.423 1.00 0.00 C ATOM 931 CG GLU A 60 -0.485 9.010 -0.606 1.00 0.00 C ATOM 932 CD GLU A 60 0.069 10.124 -1.472 1.00 0.00 C ATOM 933 OE1 GLU A 60 -0.705 10.702 -2.264 1.00 0.00 O ATOM 934 OE2 GLU A 60 1.277 10.420 -1.359 1.00 0.00 O ATOM 0 H GLU A 60 -3.283 7.664 -0.032 1.00 0.00 H new ATOM 0 HA GLU A 60 -2.509 9.127 -2.474 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -1.122 6.979 -0.819 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -0.460 7.681 -2.282 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -1.239 9.419 0.067 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.314 8.607 0.017 1.00 0.00 H new ATOM 941 N ARG A 61 -3.197 7.455 -4.131 1.00 0.00 N ATOM 942 CA ARG A 61 -3.657 6.511 -5.155 1.00 0.00 C ATOM 943 C ARG A 61 -2.675 5.353 -5.311 1.00 0.00 C ATOM 944 O ARG A 61 -1.462 5.558 -5.300 1.00 0.00 O ATOM 945 CB ARG A 61 -3.833 7.235 -6.495 1.00 0.00 C ATOM 946 CG ARG A 61 -5.283 7.437 -6.906 1.00 0.00 C ATOM 947 CD ARG A 61 -5.621 8.912 -7.075 1.00 0.00 C ATOM 948 NE ARG A 61 -6.621 9.361 -6.107 1.00 0.00 N ATOM 949 CZ ARG A 61 -7.842 9.789 -6.432 1.00 0.00 C ATOM 950 NH1 ARG A 61 -8.235 9.820 -7.700 1.00 0.00 N ATOM 951 NH2 ARG A 61 -8.675 10.186 -5.480 1.00 0.00 N ATOM 0 H ARG A 61 -3.054 8.405 -4.474 1.00 0.00 H new ATOM 0 HA ARG A 61 -4.617 6.104 -4.838 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -3.344 8.208 -6.437 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -3.322 6.667 -7.272 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.473 6.911 -7.842 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -5.939 6.997 -6.154 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -4.715 9.507 -6.962 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.992 9.085 -8.085 1.00 0.00 H new ATOM 0 HE ARG A 61 -6.368 9.346 -5.119 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -7.601 9.514 -8.438 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -9.171 10.149 -7.936 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -8.381 10.163 -4.503 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -9.609 10.514 -5.724 1.00 0.00 H new ATOM 965 N MET A 62 -3.209 4.137 -5.473 1.00 0.00 N ATOM 966 CA MET A 62 -2.376 2.939 -5.639 1.00 0.00 C ATOM 967 C MET A 62 -1.112 3.268 -6.421 1.00 0.00 C ATOM 968 O MET A 62 -0.025 3.392 -5.855 1.00 0.00 O ATOM 969 CB MET A 62 -3.158 1.836 -6.352 1.00 0.00 C ATOM 970 CG MET A 62 -2.319 0.607 -6.672 1.00 0.00 C ATOM 971 SD MET A 62 -2.054 0.387 -8.439 1.00 0.00 S ATOM 972 CE MET A 62 -0.266 0.466 -8.522 1.00 0.00 C ATOM 0 H MET A 62 -4.213 3.956 -5.493 1.00 0.00 H new ATOM 0 HA MET A 62 -2.092 2.584 -4.648 1.00 0.00 H new ATOM 0 HB2 MET A 62 -4.001 1.538 -5.729 1.00 0.00 H new ATOM 0 HB3 MET A 62 -3.571 2.235 -7.278 1.00 0.00 H new ATOM 0 HG2 MET A 62 -1.354 0.691 -6.172 1.00 0.00 H new ATOM 0 HG3 MET A 62 -2.811 -0.278 -6.270 1.00 0.00 H new ATOM 0 HE1 MET A 62 0.033 1.016 -9.414 1.00 0.00 H new ATOM 0 HE2 MET A 62 0.117 0.974 -7.637 1.00 0.00 H new ATOM 0 HE3 MET A 62 0.141 -0.544 -8.565 1.00 0.00 H new ATOM 982 N PHE A 63 -1.274 3.428 -7.723 1.00 0.00 N ATOM 983 CA PHE A 63 -0.151 3.763 -8.595 1.00 0.00 C ATOM 984 C PHE A 63 0.532 5.045 -8.135 1.00 0.00 C ATOM 985 O PHE A 63 1.752 5.175 -8.240 1.00 0.00 O ATOM 986 CB PHE A 63 -0.604 3.941 -10.051 1.00 0.00 C ATOM 987 CG PHE A 63 -1.709 3.019 -10.477 1.00 0.00 C ATOM 988 CD1 PHE A 63 -1.428 1.856 -11.173 1.00 0.00 C ATOM 989 CD2 PHE A 63 -3.027 3.323 -10.186 1.00 0.00 C ATOM 990 CE1 PHE A 63 -2.445 1.009 -11.571 1.00 0.00 C ATOM 991 CE2 PHE A 63 -4.048 2.481 -10.578 1.00 0.00 C ATOM 992 CZ PHE A 63 -3.757 1.322 -11.271 1.00 0.00 C ATOM 0 H PHE A 63 -2.169 3.333 -8.203 1.00 0.00 H new ATOM 0 HA PHE A 63 0.552 2.932 -8.538 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -0.932 4.971 -10.193 1.00 0.00 H new ATOM 0 HB3 PHE A 63 0.253 3.787 -10.706 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -0.403 1.608 -11.407 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -3.259 4.229 -9.646 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -2.215 0.105 -12.115 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -5.073 2.728 -10.343 1.00 0.00 H new ATOM 0 HZ PHE A 63 -4.554 0.661 -11.578 1.00 0.00 H new ATOM 1002 N ASP A 64 -0.249 5.995 -7.614 1.00 0.00 N ATOM 1003 CA ASP A 64 0.319 7.256 -7.152 1.00 0.00 C ATOM 1004 C ASP A 64 1.390 6.987 -6.117 1.00 0.00 C ATOM 1005 O ASP A 64 2.418 7.661 -6.070 1.00 0.00 O ATOM 1006 CB ASP A 64 -0.760 8.168 -6.570 1.00 0.00 C ATOM 1007 CG ASP A 64 -1.430 9.020 -7.631 1.00 0.00 C ATOM 1008 OD1 ASP A 64 -1.931 8.448 -8.622 1.00 0.00 O ATOM 1009 OD2 ASP A 64 -1.453 10.258 -7.472 1.00 0.00 O ATOM 0 H ASP A 64 -1.260 5.914 -7.504 1.00 0.00 H new ATOM 0 HA ASP A 64 0.763 7.766 -8.007 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -1.512 7.561 -6.067 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -0.316 8.816 -5.815 1.00 0.00 H new ATOM 1014 N VAL A 65 1.149 5.968 -5.307 1.00 0.00 N ATOM 1015 CA VAL A 65 2.095 5.569 -4.288 1.00 0.00 C ATOM 1016 C VAL A 65 3.211 4.753 -4.922 1.00 0.00 C ATOM 1017 O VAL A 65 4.342 4.746 -4.442 1.00 0.00 O ATOM 1018 CB VAL A 65 1.416 4.723 -3.195 1.00 0.00 C ATOM 1019 CG1 VAL A 65 2.372 4.480 -2.039 1.00 0.00 C ATOM 1020 CG2 VAL A 65 0.135 5.392 -2.713 1.00 0.00 C ATOM 0 H VAL A 65 0.301 5.403 -5.340 1.00 0.00 H new ATOM 0 HA VAL A 65 2.498 6.472 -3.829 1.00 0.00 H new ATOM 0 HB VAL A 65 1.149 3.757 -3.623 1.00 0.00 H new ATOM 0 HG11 VAL A 65 1.875 3.881 -1.276 1.00 0.00 H new ATOM 0 HG12 VAL A 65 3.253 3.950 -2.401 1.00 0.00 H new ATOM 0 HG13 VAL A 65 2.674 5.435 -1.610 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -0.328 4.777 -1.941 1.00 0.00 H new ATOM 0 HG22 VAL A 65 0.370 6.374 -2.303 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -0.554 5.504 -3.550 1.00 0.00 H new ATOM 1030 N LEU A 66 2.871 4.069 -6.013 1.00 0.00 N ATOM 1031 CA LEU A 66 3.820 3.235 -6.736 1.00 0.00 C ATOM 1032 C LEU A 66 4.717 4.067 -7.653 1.00 0.00 C ATOM 1033 O LEU A 66 5.685 3.556 -8.217 1.00 0.00 O ATOM 1034 CB LEU A 66 3.059 2.183 -7.548 1.00 0.00 C ATOM 1035 CG LEU A 66 3.437 0.735 -7.239 1.00 0.00 C ATOM 1036 CD1 LEU A 66 3.022 0.368 -5.822 1.00 0.00 C ATOM 1037 CD2 LEU A 66 2.799 -0.212 -8.244 1.00 0.00 C ATOM 0 H LEU A 66 1.934 4.079 -6.416 1.00 0.00 H new ATOM 0 HA LEU A 66 4.465 2.741 -6.009 1.00 0.00 H new ATOM 0 HB2 LEU A 66 1.991 2.310 -7.370 1.00 0.00 H new ATOM 0 HB3 LEU A 66 3.230 2.370 -8.608 1.00 0.00 H new ATOM 0 HG LEU A 66 4.520 0.638 -7.318 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.299 -0.666 -5.618 1.00 0.00 H new ATOM 0 HD12 LEU A 66 3.527 1.025 -5.113 1.00 0.00 H new ATOM 0 HD13 LEU A 66 1.943 0.482 -5.718 1.00 0.00 H new ATOM 0 HD21 LEU A 66 3.080 -1.238 -8.007 1.00 0.00 H new ATOM 0 HD22 LEU A 66 1.714 -0.114 -8.199 1.00 0.00 H new ATOM 0 HD23 LEU A 66 3.144 0.036 -9.248 1.00 0.00 H new ATOM 1049 N GLN A 67 4.387 5.348 -7.808 1.00 0.00 N ATOM 1050 CA GLN A 67 5.160 6.238 -8.665 1.00 0.00 C ATOM 1051 C GLN A 67 6.328 6.874 -7.914 1.00 0.00 C ATOM 1052 O GLN A 67 7.298 7.318 -8.528 1.00 0.00 O ATOM 1053 CB GLN A 67 4.257 7.331 -9.241 1.00 0.00 C ATOM 1054 CG GLN A 67 4.795 7.952 -10.519 1.00 0.00 C ATOM 1055 CD GLN A 67 4.140 7.384 -11.763 1.00 0.00 C ATOM 1056 OE1 GLN A 67 4.747 6.607 -12.499 1.00 0.00 O ATOM 1057 NE2 GLN A 67 2.893 7.773 -12.003 1.00 0.00 N ATOM 0 H GLN A 67 3.590 5.790 -7.351 1.00 0.00 H new ATOM 0 HA GLN A 67 5.571 5.638 -9.477 1.00 0.00 H new ATOM 0 HB2 GLN A 67 3.271 6.910 -9.438 1.00 0.00 H new ATOM 0 HB3 GLN A 67 4.126 8.114 -8.494 1.00 0.00 H new ATOM 0 HG2 GLN A 67 4.637 9.030 -10.489 1.00 0.00 H new ATOM 0 HG3 GLN A 67 5.871 7.789 -10.573 1.00 0.00 H new ATOM 0 HE21 GLN A 67 2.429 8.419 -11.365 1.00 0.00 H new ATOM 0 HE22 GLN A 67 2.400 7.426 -12.825 1.00 0.00 H new ATOM 1066 N ARG A 68 6.233 6.928 -6.587 1.00 0.00 N ATOM 1067 CA ARG A 68 7.288 7.523 -5.778 1.00 0.00 C ATOM 1068 C ARG A 68 8.503 6.602 -5.683 1.00 0.00 C ATOM 1069 O ARG A 68 9.636 7.071 -5.560 1.00 0.00 O ATOM 1070 CB ARG A 68 6.764 7.856 -4.381 1.00 0.00 C ATOM 1071 CG ARG A 68 6.413 6.632 -3.550 1.00 0.00 C ATOM 1072 CD ARG A 68 6.892 6.777 -2.116 1.00 0.00 C ATOM 1073 NE ARG A 68 7.884 5.764 -1.763 1.00 0.00 N ATOM 1074 CZ ARG A 68 9.193 5.900 -1.964 1.00 0.00 C ATOM 1075 NH1 ARG A 68 9.675 6.994 -2.541 1.00 0.00 N ATOM 1076 NH2 ARG A 68 10.024 4.938 -1.591 1.00 0.00 N ATOM 0 H ARG A 68 5.441 6.569 -6.054 1.00 0.00 H new ATOM 0 HA ARG A 68 7.604 8.445 -6.267 1.00 0.00 H new ATOM 0 HB2 ARG A 68 7.516 8.440 -3.851 1.00 0.00 H new ATOM 0 HB3 ARG A 68 5.879 8.486 -4.475 1.00 0.00 H new ATOM 0 HG2 ARG A 68 5.334 6.481 -3.561 1.00 0.00 H new ATOM 0 HG3 ARG A 68 6.863 5.746 -3.997 1.00 0.00 H new ATOM 0 HD2 ARG A 68 7.322 7.769 -1.976 1.00 0.00 H new ATOM 0 HD3 ARG A 68 6.040 6.701 -1.440 1.00 0.00 H new ATOM 0 HE ARG A 68 7.553 4.899 -1.336 1.00 0.00 H new ATOM 0 HH11 ARG A 68 9.041 7.738 -2.834 1.00 0.00 H new ATOM 0 HH12 ARG A 68 10.679 7.091 -2.692 1.00 0.00 H new ATOM 0 HH21 ARG A 68 9.661 4.093 -1.150 1.00 0.00 H new ATOM 0 HH22 ARG A 68 11.027 5.042 -1.745 1.00 0.00 H new ATOM 1090 N PHE A 69 8.268 5.295 -5.746 1.00 0.00 N ATOM 1091 CA PHE A 69 9.359 4.327 -5.675 1.00 0.00 C ATOM 1092 C PHE A 69 10.289 4.490 -6.872 1.00 0.00 C ATOM 1093 O PHE A 69 11.496 4.275 -6.769 1.00 0.00 O ATOM 1094 CB PHE A 69 8.816 2.895 -5.635 1.00 0.00 C ATOM 1095 CG PHE A 69 7.876 2.615 -4.492 1.00 0.00 C ATOM 1096 CD1 PHE A 69 8.342 2.066 -3.306 1.00 0.00 C ATOM 1097 CD2 PHE A 69 6.526 2.879 -4.615 1.00 0.00 C ATOM 1098 CE1 PHE A 69 7.480 1.786 -2.261 1.00 0.00 C ATOM 1099 CE2 PHE A 69 5.659 2.605 -3.577 1.00 0.00 C ATOM 1100 CZ PHE A 69 6.135 2.060 -2.405 1.00 0.00 C ATOM 0 H PHE A 69 7.340 4.883 -5.845 1.00 0.00 H new ATOM 0 HA PHE A 69 9.917 4.514 -4.758 1.00 0.00 H new ATOM 0 HB2 PHE A 69 8.299 2.690 -6.572 1.00 0.00 H new ATOM 0 HB3 PHE A 69 9.656 2.203 -5.576 1.00 0.00 H new ATOM 0 HD1 PHE A 69 9.395 1.854 -3.197 1.00 0.00 H new ATOM 0 HD2 PHE A 69 6.145 3.304 -5.532 1.00 0.00 H new ATOM 0 HE1 PHE A 69 7.855 1.358 -1.343 1.00 0.00 H new ATOM 0 HE2 PHE A 69 4.606 2.818 -3.684 1.00 0.00 H new ATOM 0 HZ PHE A 69 5.453 1.846 -1.595 1.00 0.00 H new ATOM 1110 N GLY A 70 9.718 4.873 -8.009 1.00 0.00 N ATOM 1111 CA GLY A 70 10.507 5.060 -9.213 1.00 0.00 C ATOM 1112 C GLY A 70 10.057 4.158 -10.344 1.00 0.00 C ATOM 1113 O GLY A 70 8.866 3.892 -10.499 1.00 0.00 O ATOM 0 H GLY A 70 8.721 5.058 -8.118 1.00 0.00 H new ATOM 0 HA2 GLY A 70 10.438 6.100 -9.532 1.00 0.00 H new ATOM 0 HA3 GLY A 70 11.556 4.864 -8.991 1.00 0.00 H new ATOM 1117 N SER A 71 11.013 3.685 -11.137 1.00 0.00 N ATOM 1118 CA SER A 71 10.708 2.806 -12.260 1.00 0.00 C ATOM 1119 C SER A 71 10.902 1.343 -11.872 1.00 0.00 C ATOM 1120 O SER A 71 11.377 0.537 -12.671 1.00 0.00 O ATOM 1121 CB SER A 71 11.593 3.149 -13.458 1.00 0.00 C ATOM 1122 OG SER A 71 11.016 4.181 -14.240 1.00 0.00 O ATOM 0 H SER A 71 12.005 3.895 -11.023 1.00 0.00 H new ATOM 0 HA SER A 71 9.664 2.956 -12.534 1.00 0.00 H new ATOM 0 HB2 SER A 71 12.578 3.460 -13.109 1.00 0.00 H new ATOM 0 HB3 SER A 71 11.738 2.261 -14.073 1.00 0.00 H new ATOM 0 HG SER A 71 11.602 4.383 -14.999 1.00 0.00 H new ATOM 1128 N GLN A 72 10.532 1.009 -10.640 1.00 0.00 N ATOM 1129 CA GLN A 72 10.667 -0.355 -10.147 1.00 0.00 C ATOM 1130 C GLN A 72 9.409 -0.790 -9.401 1.00 0.00 C ATOM 1131 O GLN A 72 9.486 -1.471 -8.378 1.00 0.00 O ATOM 1132 CB GLN A 72 11.886 -0.466 -9.229 1.00 0.00 C ATOM 1133 CG GLN A 72 12.757 -1.677 -9.520 1.00 0.00 C ATOM 1134 CD GLN A 72 14.221 -1.427 -9.216 1.00 0.00 C ATOM 1135 OE1 GLN A 72 14.755 -0.358 -9.510 1.00 0.00 O ATOM 1136 NE2 GLN A 72 14.879 -2.417 -8.625 1.00 0.00 N ATOM 0 H GLN A 72 10.137 1.664 -9.966 1.00 0.00 H new ATOM 0 HA GLN A 72 10.804 -1.015 -11.003 1.00 0.00 H new ATOM 0 HB2 GLN A 72 12.489 0.437 -9.328 1.00 0.00 H new ATOM 0 HB3 GLN A 72 11.548 -0.512 -8.194 1.00 0.00 H new ATOM 0 HG2 GLN A 72 12.406 -2.523 -8.929 1.00 0.00 H new ATOM 0 HG3 GLN A 72 12.649 -1.954 -10.569 1.00 0.00 H new ATOM 0 HE21 GLN A 72 14.396 -3.287 -8.399 1.00 0.00 H new ATOM 0 HE22 GLN A 72 15.867 -2.308 -8.397 1.00 0.00 H new ATOM 1145 N ARG A 73 8.251 -0.391 -9.919 1.00 0.00 N ATOM 1146 CA ARG A 73 6.976 -0.741 -9.300 1.00 0.00 C ATOM 1147 C ARG A 73 6.848 -2.253 -9.136 1.00 0.00 C ATOM 1148 O ARG A 73 7.667 -3.014 -9.653 1.00 0.00 O ATOM 1149 CB ARG A 73 5.812 -0.201 -10.134 1.00 0.00 C ATOM 1150 CG ARG A 73 5.866 -0.608 -11.598 1.00 0.00 C ATOM 1151 CD ARG A 73 4.786 0.091 -12.408 1.00 0.00 C ATOM 1152 NE ARG A 73 4.734 -0.393 -13.786 1.00 0.00 N ATOM 1153 CZ ARG A 73 4.033 0.195 -14.752 1.00 0.00 C ATOM 1154 NH1 ARG A 73 3.326 1.289 -14.496 1.00 0.00 N ATOM 1155 NH2 ARG A 73 4.039 -0.311 -15.977 1.00 0.00 N ATOM 0 H ARG A 73 8.169 0.174 -10.764 1.00 0.00 H new ATOM 0 HA ARG A 73 6.943 -0.284 -8.311 1.00 0.00 H new ATOM 0 HB2 ARG A 73 4.875 -0.553 -9.703 1.00 0.00 H new ATOM 0 HB3 ARG A 73 5.805 0.887 -10.069 1.00 0.00 H new ATOM 0 HG2 ARG A 73 6.846 -0.365 -12.009 1.00 0.00 H new ATOM 0 HG3 ARG A 73 5.744 -1.688 -11.682 1.00 0.00 H new ATOM 0 HD2 ARG A 73 3.818 -0.066 -11.932 1.00 0.00 H new ATOM 0 HD3 ARG A 73 4.971 1.165 -12.408 1.00 0.00 H new ATOM 0 HE ARG A 73 5.266 -1.231 -14.021 1.00 0.00 H new ATOM 0 HH11 ARG A 73 3.318 1.683 -13.555 1.00 0.00 H new ATOM 0 HH12 ARG A 73 2.790 1.736 -15.240 1.00 0.00 H new ATOM 0 HH21 ARG A 73 4.581 -1.151 -16.179 1.00 0.00 H new ATOM 0 HH22 ARG A 73 3.502 0.140 -16.718 1.00 0.00 H new ATOM 1169 N ASN A 74 5.823 -2.682 -8.407 1.00 0.00 N ATOM 1170 CA ASN A 74 5.599 -4.104 -8.167 1.00 0.00 C ATOM 1171 C ASN A 74 6.760 -4.714 -7.382 1.00 0.00 C ATOM 1172 O ASN A 74 6.940 -5.932 -7.365 1.00 0.00 O ATOM 1173 CB ASN A 74 5.413 -4.844 -9.495 1.00 0.00 C ATOM 1174 CG ASN A 74 4.077 -5.557 -9.579 1.00 0.00 C ATOM 1175 OD1 ASN A 74 3.426 -5.800 -8.563 1.00 0.00 O ATOM 1176 ND2 ASN A 74 3.663 -5.899 -10.795 1.00 0.00 N ATOM 0 H ASN A 74 5.135 -2.067 -7.973 1.00 0.00 H new ATOM 0 HA ASN A 74 4.691 -4.210 -7.573 1.00 0.00 H new ATOM 0 HB2 ASN A 74 5.495 -4.134 -10.318 1.00 0.00 H new ATOM 0 HB3 ASN A 74 6.217 -5.569 -9.619 1.00 0.00 H new ATOM 0 HD21 ASN A 74 2.773 -6.383 -10.913 1.00 0.00 H new ATOM 0 HD22 ASN A 74 4.235 -5.677 -11.610 1.00 0.00 H new ATOM 1183 N GLU A 75 7.546 -3.857 -6.734 1.00 0.00 N ATOM 1184 CA GLU A 75 8.691 -4.300 -5.945 1.00 0.00 C ATOM 1185 C GLU A 75 8.613 -3.776 -4.511 1.00 0.00 C ATOM 1186 O GLU A 75 9.499 -4.041 -3.700 1.00 0.00 O ATOM 1187 CB GLU A 75 9.991 -3.804 -6.582 1.00 0.00 C ATOM 1188 CG GLU A 75 11.198 -4.664 -6.250 1.00 0.00 C ATOM 1189 CD GLU A 75 11.249 -5.937 -7.070 1.00 0.00 C ATOM 1190 OE1 GLU A 75 10.353 -6.790 -6.898 1.00 0.00 O ATOM 1191 OE2 GLU A 75 12.185 -6.081 -7.886 1.00 0.00 O ATOM 0 H GLU A 75 7.409 -2.846 -6.741 1.00 0.00 H new ATOM 0 HA GLU A 75 8.675 -5.390 -5.924 1.00 0.00 H new ATOM 0 HB2 GLU A 75 9.866 -3.771 -7.664 1.00 0.00 H new ATOM 0 HB3 GLU A 75 10.181 -2.783 -6.252 1.00 0.00 H new ATOM 0 HG2 GLU A 75 12.108 -4.089 -6.422 1.00 0.00 H new ATOM 0 HG3 GLU A 75 11.177 -4.919 -5.190 1.00 0.00 H new ATOM 1198 N VAL A 76 7.562 -3.015 -4.217 1.00 0.00 N ATOM 1199 CA VAL A 76 7.378 -2.426 -2.891 1.00 0.00 C ATOM 1200 C VAL A 76 6.511 -3.300 -1.992 1.00 0.00 C ATOM 1201 O VAL A 76 5.826 -4.214 -2.454 1.00 0.00 O ATOM 1202 CB VAL A 76 6.762 -1.003 -2.985 1.00 0.00 C ATOM 1203 CG1 VAL A 76 6.438 -0.635 -4.426 1.00 0.00 C ATOM 1204 CG2 VAL A 76 5.524 -0.849 -2.096 1.00 0.00 C ATOM 0 H VAL A 76 6.821 -2.790 -4.881 1.00 0.00 H new ATOM 0 HA VAL A 76 8.370 -2.355 -2.445 1.00 0.00 H new ATOM 0 HB VAL A 76 7.517 -0.309 -2.615 1.00 0.00 H new ATOM 0 HG11 VAL A 76 6.008 0.366 -4.458 1.00 0.00 H new ATOM 0 HG12 VAL A 76 7.351 -0.658 -5.021 1.00 0.00 H new ATOM 0 HG13 VAL A 76 5.722 -1.350 -4.832 1.00 0.00 H new ATOM 0 HG21 VAL A 76 5.128 0.162 -2.195 1.00 0.00 H new ATOM 0 HG22 VAL A 76 4.764 -1.568 -2.403 1.00 0.00 H new ATOM 0 HG23 VAL A 76 5.797 -1.031 -1.057 1.00 0.00 H new ATOM 1214 N ARG A 77 6.533 -2.978 -0.706 1.00 0.00 N ATOM 1215 CA ARG A 77 5.741 -3.680 0.288 1.00 0.00 C ATOM 1216 C ARG A 77 4.861 -2.683 1.026 1.00 0.00 C ATOM 1217 O ARG A 77 5.324 -1.615 1.416 1.00 0.00 O ATOM 1218 CB ARG A 77 6.653 -4.412 1.275 1.00 0.00 C ATOM 1219 CG ARG A 77 7.332 -5.636 0.681 1.00 0.00 C ATOM 1220 CD ARG A 77 8.006 -6.475 1.755 1.00 0.00 C ATOM 1221 NE ARG A 77 8.039 -7.892 1.402 1.00 0.00 N ATOM 1222 CZ ARG A 77 8.915 -8.425 0.554 1.00 0.00 C ATOM 1223 NH1 ARG A 77 9.833 -7.664 -0.028 1.00 0.00 N ATOM 1224 NH2 ARG A 77 8.872 -9.723 0.288 1.00 0.00 N ATOM 0 H ARG A 77 7.102 -2.222 -0.325 1.00 0.00 H new ATOM 0 HA ARG A 77 5.112 -4.418 -0.210 1.00 0.00 H new ATOM 0 HB2 ARG A 77 7.416 -3.721 1.633 1.00 0.00 H new ATOM 0 HB3 ARG A 77 6.067 -4.717 2.142 1.00 0.00 H new ATOM 0 HG2 ARG A 77 6.595 -6.242 0.153 1.00 0.00 H new ATOM 0 HG3 ARG A 77 8.072 -5.322 -0.055 1.00 0.00 H new ATOM 0 HD2 ARG A 77 9.024 -6.116 1.910 1.00 0.00 H new ATOM 0 HD3 ARG A 77 7.476 -6.349 2.699 1.00 0.00 H new ATOM 0 HE ARG A 77 7.350 -8.509 1.831 1.00 0.00 H new ATOM 0 HH11 ARG A 77 9.870 -6.665 0.174 1.00 0.00 H new ATOM 0 HH12 ARG A 77 10.502 -8.078 -0.677 1.00 0.00 H new ATOM 0 HH21 ARG A 77 8.168 -10.312 0.733 1.00 0.00 H new ATOM 0 HH22 ARG A 77 9.543 -10.133 -0.362 1.00 0.00 H new ATOM 1238 N PHE A 78 3.593 -3.033 1.212 1.00 0.00 N ATOM 1239 CA PHE A 78 2.659 -2.166 1.916 1.00 0.00 C ATOM 1240 C PHE A 78 2.425 -2.722 3.313 1.00 0.00 C ATOM 1241 O PHE A 78 2.288 -3.929 3.483 1.00 0.00 O ATOM 1242 CB PHE A 78 1.335 -2.052 1.152 1.00 0.00 C ATOM 1243 CG PHE A 78 1.402 -1.155 -0.052 1.00 0.00 C ATOM 1244 CD1 PHE A 78 0.482 -0.134 -0.220 1.00 0.00 C ATOM 1245 CD2 PHE A 78 2.381 -1.334 -1.016 1.00 0.00 C ATOM 1246 CE1 PHE A 78 0.535 0.692 -1.327 1.00 0.00 C ATOM 1247 CE2 PHE A 78 2.440 -0.511 -2.124 1.00 0.00 C ATOM 1248 CZ PHE A 78 1.516 0.504 -2.280 1.00 0.00 C ATOM 0 H PHE A 78 3.190 -3.911 0.885 1.00 0.00 H new ATOM 0 HA PHE A 78 3.084 -1.165 1.988 1.00 0.00 H new ATOM 0 HB2 PHE A 78 1.023 -3.047 0.835 1.00 0.00 H new ATOM 0 HB3 PHE A 78 0.567 -1.678 1.829 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -0.287 0.019 0.523 1.00 0.00 H new ATOM 0 HD2 PHE A 78 3.106 -2.126 -0.900 1.00 0.00 H new ATOM 0 HE1 PHE A 78 -0.190 1.483 -1.446 1.00 0.00 H new ATOM 0 HE2 PHE A 78 3.208 -0.661 -2.868 1.00 0.00 H new ATOM 0 HZ PHE A 78 1.561 1.149 -3.145 1.00 0.00 H new ATOM 1258 N PHE A 79 2.428 -1.853 4.313 1.00 0.00 N ATOM 1259 CA PHE A 79 2.249 -2.287 5.700 1.00 0.00 C ATOM 1260 C PHE A 79 1.409 -1.285 6.484 1.00 0.00 C ATOM 1261 O PHE A 79 1.451 -0.087 6.215 1.00 0.00 O ATOM 1262 CB PHE A 79 3.621 -2.484 6.360 1.00 0.00 C ATOM 1263 CG PHE A 79 4.754 -2.404 5.374 1.00 0.00 C ATOM 1264 CD1 PHE A 79 5.005 -1.219 4.710 1.00 0.00 C ATOM 1265 CD2 PHE A 79 5.538 -3.509 5.088 1.00 0.00 C ATOM 1266 CE1 PHE A 79 6.021 -1.125 3.783 1.00 0.00 C ATOM 1267 CE2 PHE A 79 6.559 -3.423 4.165 1.00 0.00 C ATOM 1268 CZ PHE A 79 6.800 -2.232 3.514 1.00 0.00 C ATOM 0 H PHE A 79 2.551 -0.847 4.196 1.00 0.00 H new ATOM 0 HA PHE A 79 1.714 -3.237 5.704 1.00 0.00 H new ATOM 0 HB2 PHE A 79 3.761 -1.727 7.131 1.00 0.00 H new ATOM 0 HB3 PHE A 79 3.645 -3.454 6.857 1.00 0.00 H new ATOM 0 HD1 PHE A 79 4.396 -0.352 4.920 1.00 0.00 H new ATOM 0 HD2 PHE A 79 5.348 -4.445 5.592 1.00 0.00 H new ATOM 0 HE1 PHE A 79 6.206 -0.192 3.271 1.00 0.00 H new ATOM 0 HE2 PHE A 79 7.169 -4.288 3.952 1.00 0.00 H new ATOM 0 HZ PHE A 79 7.600 -2.165 2.792 1.00 0.00 H new ATOM 1278 N LEU A 80 0.639 -1.772 7.453 1.00 0.00 N ATOM 1279 CA LEU A 80 -0.207 -0.889 8.252 1.00 0.00 C ATOM 1280 C LEU A 80 0.514 -0.430 9.517 1.00 0.00 C ATOM 1281 O LEU A 80 0.879 -1.243 10.366 1.00 0.00 O ATOM 1282 CB LEU A 80 -1.512 -1.595 8.619 1.00 0.00 C ATOM 1283 CG LEU A 80 -2.781 -0.762 8.411 1.00 0.00 C ATOM 1284 CD1 LEU A 80 -2.854 0.368 9.425 1.00 0.00 C ATOM 1285 CD2 LEU A 80 -2.834 -0.217 6.990 1.00 0.00 C ATOM 0 H LEU A 80 0.583 -2.759 7.702 1.00 0.00 H new ATOM 0 HA LEU A 80 -0.434 -0.008 7.652 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -1.593 -2.507 8.027 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -1.462 -1.898 9.665 1.00 0.00 H new ATOM 0 HG LEU A 80 -3.645 -1.409 8.562 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -3.763 0.947 9.260 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -2.867 -0.048 10.433 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -1.985 1.016 9.311 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -3.742 0.372 6.860 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -1.963 0.413 6.809 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -2.835 -1.046 6.282 1.00 0.00 H new ATOM 1297 N ARG A 81 0.716 0.882 9.634 1.00 0.00 N ATOM 1298 CA ARG A 81 1.393 1.452 10.791 1.00 0.00 C ATOM 1299 C ARG A 81 0.415 2.229 11.669 1.00 0.00 C ATOM 1300 O ARG A 81 -0.472 2.918 11.166 1.00 0.00 O ATOM 1301 CB ARG A 81 2.530 2.372 10.341 1.00 0.00 C ATOM 1302 CG ARG A 81 3.658 1.640 9.631 1.00 0.00 C ATOM 1303 CD ARG A 81 4.942 1.667 10.444 1.00 0.00 C ATOM 1304 NE ARG A 81 4.914 0.708 11.545 1.00 0.00 N ATOM 1305 CZ ARG A 81 5.733 0.758 12.594 1.00 0.00 C ATOM 1306 NH1 ARG A 81 6.644 1.719 12.688 1.00 0.00 N ATOM 1307 NH2 ARG A 81 5.640 -0.155 13.551 1.00 0.00 N ATOM 0 H ARG A 81 0.419 1.568 8.940 1.00 0.00 H new ATOM 0 HA ARG A 81 1.807 0.631 11.377 1.00 0.00 H new ATOM 0 HB2 ARG A 81 2.127 3.135 9.675 1.00 0.00 H new ATOM 0 HB3 ARG A 81 2.934 2.889 11.211 1.00 0.00 H new ATOM 0 HG2 ARG A 81 3.364 0.606 9.449 1.00 0.00 H new ATOM 0 HG3 ARG A 81 3.833 2.098 8.657 1.00 0.00 H new ATOM 0 HD2 ARG A 81 5.788 1.446 9.793 1.00 0.00 H new ATOM 0 HD3 ARG A 81 5.098 2.670 10.841 1.00 0.00 H new ATOM 0 HE ARG A 81 4.227 -0.045 11.508 1.00 0.00 H new ATOM 0 HH11 ARG A 81 6.719 2.424 11.955 1.00 0.00 H new ATOM 0 HH12 ARG A 81 7.269 1.753 13.494 1.00 0.00 H new ATOM 0 HH21 ARG A 81 4.941 -0.895 13.484 1.00 0.00 H new ATOM 0 HH22 ARG A 81 6.267 -0.117 14.355 1.00 0.00 H new