USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 306 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 39 HIS : no HD1:sc= 0.819 K(o=0.82,f=-5!) USER MOD Set 1.2: A 52 SER OG : rot 119:sc=0.000793 USER MOD Single : A 7 THR OG1 : rot 163:sc= 1.18 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0405 USER MOD Single : A 12 MET CE :methyl 144:sc= -1.54 (180deg=-2.85!) USER MOD Single : A 13 ASN : amide:sc= -0.417 X(o=-0.42,f=-0.025) USER MOD Single : A 20 LYS NZ :NH3+ 163:sc= -0.0179 (180deg=-0.19) USER MOD Single : A 23 GLN : amide:sc= -0.189 K(o=-0.19,f=-1) USER MOD Single : A 28 SER OG : rot -87:sc= 1.22 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -154:sc= -0.0918 (180deg=-0.448) USER MOD Single : A 33 GLN : amide:sc= 0.0233 X(o=0.023,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.209 K(o=-0.21,f=-1.2) USER MOD Single : A 35 CYS SG : rot 160:sc= -0.307 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0114 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N THR A 7 2.699 2.289 -7.134 1.00 0.00 N ATOM 83 CA THR A 7 2.771 1.677 -5.839 1.00 0.00 C ATOM 84 C THR A 7 1.477 1.923 -5.050 1.00 0.00 C ATOM 85 O THR A 7 0.959 3.040 -5.032 1.00 0.00 O ATOM 86 CB THR A 7 3.969 2.223 -5.049 1.00 0.00 C ATOM 87 OG1 THR A 7 4.109 3.628 -5.296 1.00 0.00 O ATOM 88 CG2 THR A 7 5.251 1.500 -5.433 1.00 0.00 C ATOM 0 HA THR A 7 2.899 0.604 -5.982 1.00 0.00 H new ATOM 0 HB THR A 7 3.788 2.054 -3.987 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.673 4.028 -4.601 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.084 1.906 -4.859 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.147 0.436 -5.219 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.442 1.639 -6.497 1.00 0.00 H new ATOM 96 N SER A 8 0.962 0.877 -4.420 1.00 0.00 N ATOM 97 CA SER A 8 -0.256 0.956 -3.603 1.00 0.00 C ATOM 98 C SER A 8 -0.171 2.055 -2.519 1.00 0.00 C ATOM 99 O SER A 8 -1.194 2.551 -2.048 1.00 0.00 O ATOM 100 CB SER A 8 -0.501 -0.396 -2.939 1.00 0.00 C ATOM 101 OG SER A 8 -0.261 -1.452 -3.852 1.00 0.00 O ATOM 0 H SER A 8 1.373 -0.056 -4.457 1.00 0.00 H new ATOM 0 HA SER A 8 -1.082 1.217 -4.265 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.150 -0.504 -2.071 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.528 -0.448 -2.576 1.00 0.00 H new ATOM 0 HG SER A 8 -0.421 -2.311 -3.408 1.00 0.00 H new ATOM 107 N CYS A 9 1.042 2.437 -2.140 1.00 0.00 N ATOM 108 CA CYS A 9 1.227 3.429 -1.094 1.00 0.00 C ATOM 109 C CYS A 9 1.476 4.827 -1.642 1.00 0.00 C ATOM 110 O CYS A 9 1.832 5.731 -0.893 1.00 0.00 O ATOM 111 CB CYS A 9 2.352 3.025 -0.156 1.00 0.00 C ATOM 112 SG CYS A 9 1.891 1.725 1.024 1.00 0.00 S ATOM 0 H CYS A 9 1.908 2.076 -2.541 1.00 0.00 H new ATOM 0 HA CYS A 9 0.291 3.465 -0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.200 2.681 -0.748 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.684 3.903 0.397 1.00 0.00 H new ATOM 117 N ALA A 10 1.276 5.012 -2.937 1.00 0.00 N ATOM 118 CA ALA A 10 1.459 6.327 -3.555 1.00 0.00 C ATOM 119 C ALA A 10 0.482 7.356 -2.968 1.00 0.00 C ATOM 120 O ALA A 10 0.786 8.548 -2.883 1.00 0.00 O ATOM 121 CB ALA A 10 1.301 6.234 -5.060 1.00 0.00 C ATOM 0 H ALA A 10 0.988 4.276 -3.582 1.00 0.00 H new ATOM 0 HA ALA A 10 2.471 6.665 -3.335 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.440 7.221 -5.502 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.046 5.548 -5.462 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.303 5.867 -5.299 1.00 0.00 H new ATOM 127 N ARG A 11 -0.668 6.877 -2.501 1.00 0.00 N ATOM 128 CA ARG A 11 -1.678 7.753 -1.918 1.00 0.00 C ATOM 129 C ARG A 11 -1.183 8.405 -0.630 1.00 0.00 C ATOM 130 O ARG A 11 -1.814 9.317 -0.119 1.00 0.00 O ATOM 131 CB ARG A 11 -3.023 7.033 -1.676 1.00 0.00 C ATOM 132 CG ARG A 11 -2.936 5.521 -1.579 1.00 0.00 C ATOM 133 CD ARG A 11 -3.329 4.865 -2.897 1.00 0.00 C ATOM 134 NE ARG A 11 -4.773 4.972 -3.152 1.00 0.00 N ATOM 135 CZ ARG A 11 -5.355 4.873 -4.359 1.00 0.00 C ATOM 136 NH1 ARG A 11 -4.622 4.819 -5.465 1.00 0.00 N ATOM 137 NH2 ARG A 11 -6.675 4.870 -4.457 1.00 0.00 N ATOM 0 H ARG A 11 -0.923 5.889 -2.515 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.857 8.537 -2.654 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.462 7.416 -0.755 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.706 7.291 -2.485 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.921 5.228 -1.312 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.590 5.166 -0.783 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.780 5.334 -3.714 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.040 3.814 -2.880 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.381 5.134 -2.349 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.604 4.853 -5.405 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.077 4.744 -6.375 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.249 4.943 -3.617 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.118 4.795 -5.373 1.00 0.00 H new ATOM 151 N MET A 12 -0.040 7.932 -0.102 1.00 0.00 N ATOM 152 CA MET A 12 0.530 8.500 1.128 1.00 0.00 C ATOM 153 C MET A 12 0.758 10.010 0.997 1.00 0.00 C ATOM 154 O MET A 12 0.889 10.707 2.000 1.00 0.00 O ATOM 155 CB MET A 12 1.861 7.825 1.511 1.00 0.00 C ATOM 156 CG MET A 12 3.032 8.225 0.622 1.00 0.00 C ATOM 157 SD MET A 12 4.640 7.908 1.382 1.00 0.00 S ATOM 158 CE MET A 12 4.592 6.134 1.583 1.00 0.00 C ATOM 0 H MET A 12 0.501 7.166 -0.504 1.00 0.00 H new ATOM 0 HA MET A 12 -0.200 8.312 1.915 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.100 8.075 2.545 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.735 6.743 1.465 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.968 7.680 -0.320 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.953 9.285 0.382 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.587 5.722 1.414 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.265 5.891 2.594 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.895 5.705 0.863 1.00 0.00 H new ATOM 168 N ASN A 13 0.803 10.522 -0.238 1.00 0.00 N ATOM 169 CA ASN A 13 1.026 11.950 -0.438 1.00 0.00 C ATOM 170 C ASN A 13 -0.237 12.637 -0.950 1.00 0.00 C ATOM 171 O ASN A 13 -0.176 13.712 -1.541 1.00 0.00 O ATOM 172 CB ASN A 13 2.224 12.228 -1.373 1.00 0.00 C ATOM 173 CG ASN A 13 2.105 11.578 -2.737 1.00 0.00 C ATOM 174 OD1 ASN A 13 1.462 12.110 -3.641 1.00 0.00 O ATOM 175 ND2 ASN A 13 2.767 10.451 -2.911 1.00 0.00 N ATOM 0 H ASN A 13 0.690 9.979 -1.094 1.00 0.00 H new ATOM 0 HA ASN A 13 1.274 12.372 0.536 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.328 13.305 -1.503 1.00 0.00 H new ATOM 0 HB3 ASN A 13 3.136 11.875 -0.892 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.757 9.989 -3.820 1.00 0.00 H new ATOM 0 HD22 ASN A 13 3.289 10.041 -2.136 1.00 0.00 H new ATOM 182 N ASP A 14 -1.389 12.035 -0.665 1.00 0.00 N ATOM 183 CA ASP A 14 -2.688 12.587 -1.072 1.00 0.00 C ATOM 184 C ASP A 14 -3.322 13.262 0.146 1.00 0.00 C ATOM 185 O ASP A 14 -4.530 13.416 0.246 1.00 0.00 O ATOM 186 CB ASP A 14 -3.607 11.447 -1.599 1.00 0.00 C ATOM 187 CG ASP A 14 -4.918 11.938 -2.223 1.00 0.00 C ATOM 188 OD1 ASP A 14 -4.895 12.410 -3.380 1.00 0.00 O ATOM 189 OD2 ASP A 14 -5.982 11.817 -1.570 1.00 0.00 O ATOM 0 H ASP A 14 -1.454 11.157 -0.150 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.557 13.315 -1.873 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.059 10.867 -2.341 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.840 10.772 -0.775 1.00 0.00 H new ATOM 194 N GLY A 15 -2.472 13.685 1.065 1.00 0.00 N ATOM 195 CA GLY A 15 -2.941 14.273 2.296 1.00 0.00 C ATOM 196 C GLY A 15 -3.042 13.241 3.398 1.00 0.00 C ATOM 197 O GLY A 15 -2.720 12.066 3.184 1.00 0.00 O ATOM 0 H GLY A 15 -1.457 13.630 0.978 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.262 15.069 2.602 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.917 14.731 2.134 1.00 0.00 H new ATOM 201 N ALA A 16 -3.474 13.672 4.578 1.00 0.00 N ATOM 202 CA ALA A 16 -3.636 12.778 5.724 1.00 0.00 C ATOM 203 C ALA A 16 -4.569 11.610 5.403 1.00 0.00 C ATOM 204 O ALA A 16 -4.353 10.489 5.862 1.00 0.00 O ATOM 205 CB ALA A 16 -4.148 13.554 6.927 1.00 0.00 C ATOM 0 H ALA A 16 -3.721 14.643 4.769 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.658 12.359 5.961 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.265 12.877 7.774 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.436 14.338 7.184 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.111 14.004 6.687 1.00 0.00 H new ATOM 211 N LEU A 17 -5.595 11.876 4.601 1.00 0.00 N ATOM 212 CA LEU A 17 -6.548 10.842 4.218 1.00 0.00 C ATOM 213 C LEU A 17 -5.835 9.786 3.380 1.00 0.00 C ATOM 214 O LEU A 17 -5.983 8.583 3.616 1.00 0.00 O ATOM 215 CB LEU A 17 -7.714 11.460 3.428 1.00 0.00 C ATOM 216 CG LEU A 17 -9.062 10.712 3.477 1.00 0.00 C ATOM 217 CD1 LEU A 17 -8.986 9.372 2.770 1.00 0.00 C ATOM 218 CD2 LEU A 17 -9.511 10.528 4.914 1.00 0.00 C ATOM 0 H LEU A 17 -5.787 12.796 4.205 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.955 10.373 5.114 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.874 12.473 3.796 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.410 11.544 2.385 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.797 11.320 2.951 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.955 8.876 2.826 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.718 9.527 1.725 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.231 8.750 3.250 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.464 9.999 4.933 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.764 9.950 5.457 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -9.629 11.503 5.386 1.00 0.00 H new ATOM 230 N GLY A 18 -5.039 10.256 2.424 1.00 0.00 N ATOM 231 CA GLY A 18 -4.281 9.372 1.563 1.00 0.00 C ATOM 232 C GLY A 18 -3.374 8.456 2.345 1.00 0.00 C ATOM 233 O GLY A 18 -3.214 7.289 1.995 1.00 0.00 O ATOM 0 H GLY A 18 -4.906 11.249 2.231 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.968 8.775 0.963 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.685 9.966 0.870 1.00 0.00 H new ATOM 237 N ALA A 19 -2.770 8.989 3.403 1.00 0.00 N ATOM 238 CA ALA A 19 -1.900 8.211 4.269 1.00 0.00 C ATOM 239 C ALA A 19 -2.625 6.986 4.812 1.00 0.00 C ATOM 240 O ALA A 19 -2.072 5.881 4.832 1.00 0.00 O ATOM 241 CB ALA A 19 -1.374 9.074 5.408 1.00 0.00 C ATOM 0 H ALA A 19 -2.871 9.965 3.680 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.052 7.865 3.678 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.724 8.476 6.047 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.810 9.912 4.999 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.211 9.452 5.994 1.00 0.00 H new ATOM 247 N LYS A 20 -3.861 7.184 5.259 1.00 0.00 N ATOM 248 CA LYS A 20 -4.661 6.084 5.773 1.00 0.00 C ATOM 249 C LYS A 20 -5.060 5.113 4.672 1.00 0.00 C ATOM 250 O LYS A 20 -5.076 3.904 4.890 1.00 0.00 O ATOM 251 CB LYS A 20 -5.891 6.581 6.536 1.00 0.00 C ATOM 252 CG LYS A 20 -5.657 6.725 8.042 1.00 0.00 C ATOM 253 CD LYS A 20 -4.659 7.828 8.364 1.00 0.00 C ATOM 254 CE LYS A 20 -5.327 9.191 8.392 1.00 0.00 C ATOM 255 NZ LYS A 20 -6.192 9.358 9.584 1.00 0.00 N ATOM 0 H LYS A 20 -4.326 8.092 5.275 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.031 5.543 6.479 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.196 7.545 6.130 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.717 5.889 6.369 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.605 6.938 8.537 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.293 5.779 8.444 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.194 7.629 9.330 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.862 7.827 7.621 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.564 9.969 8.385 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.924 9.322 7.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.397 10.368 9.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.083 8.840 9.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.704 8.983 10.422 1.00 0.00 H new ATOM 269 N VAL A 21 -5.392 5.627 3.497 1.00 0.00 N ATOM 270 CA VAL A 21 -5.712 4.762 2.366 1.00 0.00 C ATOM 271 C VAL A 21 -4.511 3.893 2.019 1.00 0.00 C ATOM 272 O VAL A 21 -4.627 2.675 1.866 1.00 0.00 O ATOM 273 CB VAL A 21 -6.109 5.572 1.111 1.00 0.00 C ATOM 274 CG1 VAL A 21 -6.541 4.642 -0.006 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.208 6.562 1.434 1.00 0.00 C ATOM 0 H VAL A 21 -5.447 6.626 3.300 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.560 4.146 2.665 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.236 6.132 0.777 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.817 5.229 -0.882 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.719 3.974 -0.262 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.398 4.054 0.321 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.470 7.120 0.535 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.085 6.026 1.797 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.861 7.253 2.202 1.00 0.00 H new ATOM 285 N ALA A 22 -3.363 4.538 1.906 1.00 0.00 N ATOM 286 CA ALA A 22 -2.115 3.870 1.590 1.00 0.00 C ATOM 287 C ALA A 22 -1.808 2.750 2.580 1.00 0.00 C ATOM 288 O ALA A 22 -1.565 1.612 2.176 1.00 0.00 O ATOM 289 CB ALA A 22 -0.979 4.882 1.565 1.00 0.00 C ATOM 0 H ALA A 22 -3.271 5.546 2.032 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.216 3.416 0.604 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.044 4.374 1.327 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.183 5.639 0.808 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.895 5.358 2.542 1.00 0.00 H new ATOM 295 N GLN A 23 -1.841 3.070 3.876 1.00 0.00 N ATOM 296 CA GLN A 23 -1.533 2.081 4.901 1.00 0.00 C ATOM 297 C GLN A 23 -2.520 0.926 4.841 1.00 0.00 C ATOM 298 O GLN A 23 -2.135 -0.223 4.949 1.00 0.00 O ATOM 299 CB GLN A 23 -1.510 2.702 6.305 1.00 0.00 C ATOM 300 CG GLN A 23 -2.871 3.093 6.839 1.00 0.00 C ATOM 301 CD GLN A 23 -2.813 3.710 8.220 1.00 0.00 C ATOM 302 OE1 GLN A 23 -2.612 4.920 8.366 1.00 0.00 O ATOM 303 NE2 GLN A 23 -3.016 2.897 9.235 1.00 0.00 N ATOM 0 H GLN A 23 -2.075 3.996 4.233 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.533 1.698 4.698 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.053 1.993 6.995 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.873 3.586 6.287 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.335 3.800 6.151 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.510 2.211 6.869 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -3.178 1.904 9.068 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.011 3.260 10.188 1.00 0.00 H new ATOM 312 N ALA A 24 -3.789 1.250 4.625 1.00 0.00 N ATOM 313 CA ALA A 24 -4.838 0.244 4.552 1.00 0.00 C ATOM 314 C ALA A 24 -4.592 -0.698 3.388 1.00 0.00 C ATOM 315 O ALA A 24 -4.643 -1.923 3.543 1.00 0.00 O ATOM 316 CB ALA A 24 -6.198 0.910 4.417 1.00 0.00 C ATOM 0 H ALA A 24 -4.116 2.207 4.497 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.825 -0.338 5.474 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.974 0.146 4.363 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.377 1.549 5.281 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.219 1.513 3.509 1.00 0.00 H new ATOM 322 N ALA A 25 -4.322 -0.124 2.222 1.00 0.00 N ATOM 323 CA ALA A 25 -4.023 -0.900 1.030 1.00 0.00 C ATOM 324 C ALA A 25 -2.774 -1.749 1.237 1.00 0.00 C ATOM 325 O ALA A 25 -2.679 -2.870 0.732 1.00 0.00 O ATOM 326 CB ALA A 25 -3.846 0.019 -0.170 1.00 0.00 C ATOM 0 H ALA A 25 -4.305 0.886 2.079 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.863 -1.568 0.837 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.623 -0.577 -1.055 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.764 0.583 -0.335 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.024 0.710 0.019 1.00 0.00 H new ATOM 332 N CYS A 26 -1.829 -1.212 1.984 1.00 0.00 N ATOM 333 CA CYS A 26 -0.588 -1.903 2.258 1.00 0.00 C ATOM 334 C CYS A 26 -0.811 -3.076 3.216 1.00 0.00 C ATOM 335 O CYS A 26 -0.454 -4.211 2.907 1.00 0.00 O ATOM 336 CB CYS A 26 0.444 -0.934 2.839 1.00 0.00 C ATOM 337 SG CYS A 26 2.119 -1.623 2.961 1.00 0.00 S ATOM 0 H CYS A 26 -1.900 -0.290 2.415 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.208 -2.301 1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.475 -0.038 2.219 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.117 -0.623 3.831 1.00 0.00 H new ATOM 342 N ILE A 27 -1.440 -2.798 4.361 1.00 0.00 N ATOM 343 CA ILE A 27 -1.693 -3.818 5.376 1.00 0.00 C ATOM 344 C ILE A 27 -2.461 -4.993 4.782 1.00 0.00 C ATOM 345 O ILE A 27 -2.060 -6.145 4.940 1.00 0.00 O ATOM 346 CB ILE A 27 -2.491 -3.237 6.574 1.00 0.00 C ATOM 347 CG1 ILE A 27 -1.738 -2.058 7.200 1.00 0.00 C ATOM 348 CG2 ILE A 27 -2.749 -4.313 7.619 1.00 0.00 C ATOM 349 CD1 ILE A 27 -2.525 -1.317 8.258 1.00 0.00 C ATOM 0 H ILE A 27 -1.784 -1.870 4.607 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.724 -4.164 5.735 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.451 -2.879 6.203 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.812 -2.425 7.642 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.460 -1.358 6.412 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -3.309 -3.886 8.450 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.324 -5.124 7.172 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.798 -4.701 7.984 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.923 -0.498 8.652 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.439 -0.918 7.819 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -2.780 -2.001 9.067 1.00 0.00 H new ATOM 361 N SER A 28 -3.540 -4.689 4.073 1.00 0.00 N ATOM 362 CA SER A 28 -4.356 -5.720 3.449 1.00 0.00 C ATOM 363 C SER A 28 -3.528 -6.564 2.474 1.00 0.00 C ATOM 364 O SER A 28 -3.536 -7.795 2.546 1.00 0.00 O ATOM 365 CB SER A 28 -5.555 -5.087 2.736 1.00 0.00 C ATOM 366 OG SER A 28 -5.151 -4.005 1.917 1.00 0.00 O ATOM 0 H SER A 28 -3.870 -3.737 3.916 1.00 0.00 H new ATOM 0 HA SER A 28 -4.726 -6.383 4.231 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.058 -5.839 2.128 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.277 -4.738 3.474 1.00 0.00 H new ATOM 0 HG SER A 28 -5.127 -3.183 2.450 1.00 0.00 H new ATOM 372 N SER A 29 -2.794 -5.893 1.590 1.00 0.00 N ATOM 373 CA SER A 29 -1.963 -6.564 0.598 1.00 0.00 C ATOM 374 C SER A 29 -0.914 -7.443 1.270 1.00 0.00 C ATOM 375 O SER A 29 -0.587 -8.526 0.777 1.00 0.00 O ATOM 376 CB SER A 29 -1.284 -5.533 -0.309 1.00 0.00 C ATOM 377 OG SER A 29 -0.690 -6.144 -1.447 1.00 0.00 O ATOM 0 H SER A 29 -2.759 -4.875 1.542 1.00 0.00 H new ATOM 0 HA SER A 29 -2.606 -7.202 -0.008 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.017 -4.795 -0.634 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.521 -4.997 0.256 1.00 0.00 H new ATOM 0 HG SER A 29 -0.268 -5.457 -2.004 1.00 0.00 H new ATOM 383 N CYS A 30 -0.390 -6.976 2.392 1.00 0.00 N ATOM 384 CA CYS A 30 0.601 -7.714 3.129 1.00 0.00 C ATOM 385 C CYS A 30 0.007 -8.985 3.702 1.00 0.00 C ATOM 386 O CYS A 30 0.579 -10.062 3.572 1.00 0.00 O ATOM 387 CB CYS A 30 1.196 -6.841 4.219 1.00 0.00 C ATOM 388 SG CYS A 30 2.242 -5.504 3.571 1.00 0.00 S ATOM 0 H CYS A 30 -0.643 -6.080 2.808 1.00 0.00 H new ATOM 0 HA CYS A 30 1.402 -8.004 2.450 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.389 -6.408 4.811 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.787 -7.463 4.892 1.00 0.00 H new ATOM 393 N LYS A 31 -1.143 -8.855 4.324 1.00 0.00 N ATOM 394 CA LYS A 31 -1.853 -9.995 4.880 1.00 0.00 C ATOM 395 C LYS A 31 -2.093 -11.061 3.811 1.00 0.00 C ATOM 396 O LYS A 31 -1.923 -12.255 4.065 1.00 0.00 O ATOM 397 CB LYS A 31 -3.173 -9.527 5.468 1.00 0.00 C ATOM 398 CG LYS A 31 -3.011 -8.506 6.580 1.00 0.00 C ATOM 399 CD LYS A 31 -4.273 -7.691 6.753 1.00 0.00 C ATOM 400 CE LYS A 31 -4.495 -7.303 8.202 1.00 0.00 C ATOM 401 NZ LYS A 31 -4.791 -8.486 9.049 1.00 0.00 N ATOM 0 H LYS A 31 -1.615 -7.961 4.461 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.245 -10.442 5.666 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.783 -9.095 4.674 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -3.716 -10.390 5.854 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.771 -9.015 7.514 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.175 -7.845 6.353 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.212 -6.791 6.140 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.128 -8.264 6.394 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.608 -6.796 8.583 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.320 -6.594 8.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.349 -8.190 9.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.332 -9.182 8.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.900 -8.916 9.369 1.00 0.00 H new ATOM 415 N PHE A 32 -2.471 -10.625 2.611 1.00 0.00 N ATOM 416 CA PHE A 32 -2.695 -11.530 1.495 1.00 0.00 C ATOM 417 C PHE A 32 -1.437 -12.335 1.144 1.00 0.00 C ATOM 418 O PHE A 32 -1.523 -13.511 0.797 1.00 0.00 O ATOM 419 CB PHE A 32 -3.180 -10.754 0.271 1.00 0.00 C ATOM 420 CG PHE A 32 -4.607 -10.289 0.366 1.00 0.00 C ATOM 421 CD1 PHE A 32 -5.612 -11.163 0.741 1.00 0.00 C ATOM 422 CD2 PHE A 32 -4.941 -8.975 0.083 1.00 0.00 C ATOM 423 CE1 PHE A 32 -6.921 -10.737 0.833 1.00 0.00 C ATOM 424 CE2 PHE A 32 -6.248 -8.542 0.175 1.00 0.00 C ATOM 425 CZ PHE A 32 -7.238 -9.423 0.549 1.00 0.00 C ATOM 0 H PHE A 32 -2.629 -9.642 2.390 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.464 -12.239 1.802 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.535 -9.887 0.125 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.072 -11.384 -0.612 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -5.369 -12.191 0.964 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.169 -8.281 -0.213 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -7.696 -11.429 1.126 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.494 -7.514 -0.046 1.00 0.00 H new ATOM 0 HZ PHE A 32 -8.262 -9.087 0.620 1.00 0.00 H new ATOM 435 N GLN A 33 -0.273 -11.711 1.270 1.00 0.00 N ATOM 436 CA GLN A 33 0.986 -12.369 0.925 1.00 0.00 C ATOM 437 C GLN A 33 1.630 -13.022 2.148 1.00 0.00 C ATOM 438 O GLN A 33 2.844 -13.224 2.193 1.00 0.00 O ATOM 439 CB GLN A 33 1.952 -11.382 0.252 1.00 0.00 C ATOM 440 CG GLN A 33 2.241 -10.139 1.068 1.00 0.00 C ATOM 441 CD GLN A 33 3.069 -9.121 0.315 1.00 0.00 C ATOM 442 OE1 GLN A 33 4.302 -9.130 0.371 1.00 0.00 O ATOM 443 NE2 GLN A 33 2.399 -8.234 -0.393 1.00 0.00 N ATOM 0 H GLN A 33 -0.172 -10.754 1.607 1.00 0.00 H new ATOM 0 HA GLN A 33 0.761 -13.162 0.212 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.892 -11.894 0.047 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.535 -11.083 -0.710 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.299 -9.682 1.371 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.765 -10.423 1.981 1.00 0.00 H new ATOM 0 HE21 GLN A 33 1.380 -8.262 -0.412 1.00 0.00 H new ATOM 0 HE22 GLN A 33 2.900 -7.520 -0.922 1.00 0.00 H new ATOM 452 N ASN A 34 0.787 -13.354 3.135 1.00 0.00 N ATOM 453 CA ASN A 34 1.207 -14.077 4.347 1.00 0.00 C ATOM 454 C ASN A 34 2.079 -13.207 5.260 1.00 0.00 C ATOM 455 O ASN A 34 2.916 -13.709 6.014 1.00 0.00 O ATOM 456 CB ASN A 34 1.942 -15.378 3.966 1.00 0.00 C ATOM 457 CG ASN A 34 2.053 -16.366 5.117 1.00 0.00 C ATOM 458 OD1 ASN A 34 1.200 -16.406 6.010 1.00 0.00 O ATOM 459 ND2 ASN A 34 3.098 -17.174 5.099 1.00 0.00 N ATOM 0 H ASN A 34 -0.208 -13.129 3.117 1.00 0.00 H new ATOM 0 HA ASN A 34 0.308 -14.331 4.908 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.418 -15.854 3.137 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.942 -15.131 3.611 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.223 -17.863 5.841 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.780 -17.109 4.343 1.00 0.00 H new ATOM 466 N CYS A 35 1.870 -11.909 5.198 1.00 0.00 N ATOM 467 CA CYS A 35 2.592 -10.995 6.052 1.00 0.00 C ATOM 468 C CYS A 35 1.717 -10.518 7.195 1.00 0.00 C ATOM 469 O CYS A 35 0.529 -10.257 7.011 1.00 0.00 O ATOM 470 CB CYS A 35 3.139 -9.813 5.263 1.00 0.00 C ATOM 471 SG CYS A 35 4.519 -10.233 4.151 1.00 0.00 S ATOM 0 H CYS A 35 1.206 -11.465 4.564 1.00 0.00 H new ATOM 0 HA CYS A 35 3.440 -11.536 6.472 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.331 -9.379 4.674 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.471 -9.046 5.963 1.00 0.00 H new ATOM 0 HG CYS A 35 4.635 -9.315 3.238 1.00 0.00 H new ATOM 476 N GLY A 36 2.317 -10.411 8.373 1.00 0.00 N ATOM 477 CA GLY A 36 1.587 -10.006 9.564 1.00 0.00 C ATOM 478 C GLY A 36 0.987 -8.633 9.437 1.00 0.00 C ATOM 479 O GLY A 36 -0.158 -8.408 9.832 1.00 0.00 O ATOM 0 H GLY A 36 3.307 -10.599 8.528 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.795 -10.728 9.763 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.259 -10.027 10.422 1.00 0.00 H new ATOM 483 N THR A 37 1.745 -7.711 8.894 1.00 0.00 N ATOM 484 CA THR A 37 1.253 -6.379 8.710 1.00 0.00 C ATOM 485 C THR A 37 2.021 -5.665 7.604 1.00 0.00 C ATOM 486 O THR A 37 2.939 -6.233 6.996 1.00 0.00 O ATOM 487 CB THR A 37 1.318 -5.568 10.033 1.00 0.00 C ATOM 488 OG1 THR A 37 0.627 -4.318 9.884 1.00 0.00 O ATOM 489 CG2 THR A 37 2.762 -5.310 10.454 1.00 0.00 C ATOM 0 H THR A 37 2.702 -7.864 8.575 1.00 0.00 H new ATOM 0 HA THR A 37 0.207 -6.450 8.411 1.00 0.00 H new ATOM 0 HB THR A 37 0.834 -6.160 10.810 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.673 -3.816 10.725 1.00 0.00 H new ATOM 0 HG21 THR A 37 2.774 -4.740 11.383 1.00 0.00 H new ATOM 0 HG22 THR A 37 3.272 -6.261 10.605 1.00 0.00 H new ATOM 0 HG23 THR A 37 3.273 -4.744 9.675 1.00 0.00 H new ATOM 497 N GLY A 38 1.644 -4.437 7.360 1.00 0.00 N ATOM 498 CA GLY A 38 2.261 -3.656 6.326 1.00 0.00 C ATOM 499 C GLY A 38 2.252 -2.190 6.645 1.00 0.00 C ATOM 500 O GLY A 38 1.388 -1.719 7.383 1.00 0.00 O ATOM 0 H GLY A 38 0.905 -3.954 7.871 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.289 -3.990 6.185 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.739 -3.825 5.384 1.00 0.00 H new ATOM 504 N HIS A 39 3.206 -1.467 6.104 1.00 0.00 N ATOM 505 CA HIS A 39 3.282 -0.040 6.308 1.00 0.00 C ATOM 506 C HIS A 39 3.895 0.621 5.095 1.00 0.00 C ATOM 507 O HIS A 39 4.737 0.037 4.415 1.00 0.00 O ATOM 508 CB HIS A 39 4.070 0.318 7.596 1.00 0.00 C ATOM 509 CG HIS A 39 5.572 0.171 7.515 1.00 0.00 C ATOM 510 ND1 HIS A 39 6.255 -0.943 7.959 1.00 0.00 N ATOM 511 CD2 HIS A 39 6.523 1.034 7.076 1.00 0.00 C ATOM 512 CE1 HIS A 39 7.554 -0.755 7.801 1.00 0.00 C ATOM 513 NE2 HIS A 39 7.741 0.434 7.268 1.00 0.00 N ATOM 0 H HIS A 39 3.946 -1.849 5.514 1.00 0.00 H new ATOM 0 HA HIS A 39 2.268 0.337 6.442 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.840 1.349 7.865 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.706 -0.312 8.408 1.00 0.00 H new ATOM 0 HD2 HIS A 39 6.352 2.013 6.653 1.00 0.00 H new ATOM 0 HE1 HIS A 39 8.330 -1.458 8.065 1.00 0.00 H new ATOM 0 HE2 HIS A 39 8.646 0.843 7.035 1.00 0.00 H new ATOM 522 N CYS A 40 3.479 1.824 4.825 1.00 0.00 N ATOM 523 CA CYS A 40 3.989 2.538 3.691 1.00 0.00 C ATOM 524 C CYS A 40 5.272 3.227 4.049 1.00 0.00 C ATOM 525 O CYS A 40 5.337 3.975 5.023 1.00 0.00 O ATOM 526 CB CYS A 40 2.969 3.531 3.192 1.00 0.00 C ATOM 527 SG CYS A 40 1.407 2.759 2.702 1.00 0.00 S ATOM 0 H CYS A 40 2.787 2.332 5.376 1.00 0.00 H new ATOM 0 HA CYS A 40 4.191 1.827 2.890 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.775 4.267 3.973 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.383 4.071 2.341 1.00 0.00 H new ATOM 532 N GLU A 41 6.292 2.965 3.282 1.00 0.00 N ATOM 533 CA GLU A 41 7.580 3.522 3.543 1.00 0.00 C ATOM 534 C GLU A 41 8.131 4.159 2.280 1.00 0.00 C ATOM 535 O GLU A 41 8.007 3.599 1.188 1.00 0.00 O ATOM 536 CB GLU A 41 8.499 2.413 4.038 1.00 0.00 C ATOM 537 CG GLU A 41 9.769 2.884 4.700 1.00 0.00 C ATOM 538 CD GLU A 41 10.552 1.731 5.271 1.00 0.00 C ATOM 539 OE1 GLU A 41 10.148 1.201 6.327 1.00 0.00 O ATOM 540 OE2 GLU A 41 11.565 1.334 4.664 1.00 0.00 O ATOM 0 H GLU A 41 6.250 2.361 2.461 1.00 0.00 H new ATOM 0 HA GLU A 41 7.509 4.296 4.307 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.947 1.793 4.745 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.762 1.776 3.193 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.382 3.418 3.975 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.527 3.590 5.494 1.00 0.00 H new ATOM 547 N ARG A 42 8.714 5.328 2.417 1.00 0.00 N ATOM 548 CA ARG A 42 9.277 6.016 1.283 1.00 0.00 C ATOM 549 C ARG A 42 10.732 5.683 1.132 1.00 0.00 C ATOM 550 O ARG A 42 11.540 5.933 2.028 1.00 0.00 O ATOM 551 CB ARG A 42 9.089 7.522 1.388 1.00 0.00 C ATOM 552 CG ARG A 42 7.956 8.049 0.536 1.00 0.00 C ATOM 553 CD ARG A 42 7.909 9.561 0.541 1.00 0.00 C ATOM 554 NE ARG A 42 9.144 10.160 0.029 1.00 0.00 N ATOM 555 CZ ARG A 42 9.282 11.466 -0.240 1.00 0.00 C ATOM 556 NH1 ARG A 42 8.249 12.289 -0.096 1.00 0.00 N ATOM 557 NH2 ARG A 42 10.449 11.943 -0.655 1.00 0.00 N ATOM 0 H ARG A 42 8.810 5.821 3.305 1.00 0.00 H new ATOM 0 HA ARG A 42 8.742 5.675 0.396 1.00 0.00 H new ATOM 0 HB2 ARG A 42 8.903 7.785 2.429 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.015 8.017 1.094 1.00 0.00 H new ATOM 0 HG2 ARG A 42 8.073 7.692 -0.487 1.00 0.00 H new ATOM 0 HG3 ARG A 42 7.009 7.654 0.905 1.00 0.00 H new ATOM 0 HD2 ARG A 42 7.067 9.898 -0.064 1.00 0.00 H new ATOM 0 HD3 ARG A 42 7.732 9.913 1.557 1.00 0.00 H new ATOM 0 HE ARG A 42 9.944 9.549 -0.132 1.00 0.00 H new ATOM 0 HH11 ARG A 42 7.349 11.927 0.220 1.00 0.00 H new ATOM 0 HH12 ARG A 42 8.356 13.282 -0.301 1.00 0.00 H new ATOM 0 HH21 ARG A 42 11.245 11.315 -0.770 1.00 0.00 H new ATOM 0 HH22 ARG A 42 10.550 12.937 -0.859 1.00 0.00 H new ATOM 571 N ARG A 43 11.064 5.113 0.004 1.00 0.00 N ATOM 572 CA ARG A 43 12.425 4.727 -0.277 1.00 0.00 C ATOM 573 C ARG A 43 12.888 5.373 -1.570 1.00 0.00 C ATOM 574 O ARG A 43 12.351 5.091 -2.642 1.00 0.00 O ATOM 575 CB ARG A 43 12.540 3.206 -0.348 1.00 0.00 C ATOM 576 CG ARG A 43 12.085 2.509 0.928 1.00 0.00 C ATOM 577 CD ARG A 43 12.417 1.035 0.912 1.00 0.00 C ATOM 578 NE ARG A 43 12.135 0.400 2.205 1.00 0.00 N ATOM 579 CZ ARG A 43 12.212 -0.909 2.444 1.00 0.00 C ATOM 580 NH1 ARG A 43 12.584 -1.746 1.484 1.00 0.00 N ATOM 581 NH2 ARG A 43 11.924 -1.375 3.653 1.00 0.00 N ATOM 0 H ARG A 43 10.403 4.903 -0.744 1.00 0.00 H new ATOM 0 HA ARG A 43 13.071 5.074 0.530 1.00 0.00 H new ATOM 0 HB2 ARG A 43 11.945 2.842 -1.185 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.576 2.936 -0.552 1.00 0.00 H new ATOM 0 HG2 ARG A 43 12.561 2.979 1.788 1.00 0.00 H new ATOM 0 HG3 ARG A 43 11.009 2.638 1.049 1.00 0.00 H new ATOM 0 HD2 ARG A 43 11.840 0.541 0.130 1.00 0.00 H new ATOM 0 HD3 ARG A 43 13.470 0.902 0.663 1.00 0.00 H new ATOM 0 HE ARG A 43 11.860 1.006 2.978 1.00 0.00 H new ATOM 0 HH11 ARG A 43 12.813 -1.389 0.556 1.00 0.00 H new ATOM 0 HH12 ARG A 43 12.641 -2.747 1.674 1.00 0.00 H new ATOM 0 HH21 ARG A 43 11.645 -0.732 4.394 1.00 0.00 H new ATOM 0 HH22 ARG A 43 11.981 -2.376 3.841 1.00 0.00 H new ATOM 595 N GLY A 44 13.881 6.246 -1.459 1.00 0.00 N ATOM 596 CA GLY A 44 14.375 6.983 -2.611 1.00 0.00 C ATOM 597 C GLY A 44 13.298 7.839 -3.255 1.00 0.00 C ATOM 598 O GLY A 44 13.191 7.894 -4.481 1.00 0.00 O ATOM 0 H GLY A 44 14.359 6.460 -0.583 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.205 7.619 -2.304 1.00 0.00 H new ATOM 0 HA3 GLY A 44 14.767 6.281 -3.347 1.00 0.00 H new ATOM 602 N GLY A 45 12.505 8.517 -2.428 1.00 0.00 N ATOM 603 CA GLY A 45 11.404 9.338 -2.928 1.00 0.00 C ATOM 604 C GLY A 45 10.228 8.523 -3.416 1.00 0.00 C ATOM 605 O GLY A 45 9.198 9.072 -3.798 1.00 0.00 O ATOM 0 H GLY A 45 12.603 8.515 -1.413 1.00 0.00 H new ATOM 0 HA2 GLY A 45 11.070 10.008 -2.136 1.00 0.00 H new ATOM 0 HA3 GLY A 45 11.767 9.964 -3.743 1.00 0.00 H new ATOM 609 N ARG A 46 10.379 7.221 -3.405 1.00 0.00 N ATOM 610 CA ARG A 46 9.345 6.331 -3.877 1.00 0.00 C ATOM 611 C ARG A 46 8.503 5.793 -2.732 1.00 0.00 C ATOM 612 O ARG A 46 8.994 5.024 -1.899 1.00 0.00 O ATOM 613 CB ARG A 46 9.961 5.183 -4.653 1.00 0.00 C ATOM 614 CG ARG A 46 10.747 5.625 -5.873 1.00 0.00 C ATOM 615 CD ARG A 46 9.860 6.344 -6.877 1.00 0.00 C ATOM 616 NE ARG A 46 10.573 6.657 -8.112 1.00 0.00 N ATOM 617 CZ ARG A 46 10.174 7.563 -9.007 1.00 0.00 C ATOM 618 NH1 ARG A 46 9.083 8.291 -8.787 1.00 0.00 N ATOM 619 NH2 ARG A 46 10.878 7.756 -10.113 1.00 0.00 N ATOM 0 H ARG A 46 11.219 6.749 -3.070 1.00 0.00 H new ATOM 0 HA ARG A 46 8.689 6.902 -4.534 1.00 0.00 H new ATOM 0 HB2 ARG A 46 10.620 4.621 -3.991 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.170 4.503 -4.968 1.00 0.00 H new ATOM 0 HG2 ARG A 46 11.558 6.284 -5.565 1.00 0.00 H new ATOM 0 HG3 ARG A 46 11.205 4.756 -6.347 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.994 5.723 -7.106 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.483 7.265 -6.433 1.00 0.00 H new ATOM 0 HE ARG A 46 11.436 6.148 -8.304 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.546 8.159 -7.930 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.784 8.982 -9.475 1.00 0.00 H new ATOM 0 HH21 ARG A 46 11.725 7.212 -10.280 1.00 0.00 H new ATOM 0 HH22 ARG A 46 10.573 8.448 -10.797 1.00 0.00 H new ATOM 633 N PRO A 47 7.231 6.194 -2.661 1.00 0.00 N ATOM 634 CA PRO A 47 6.310 5.683 -1.656 1.00 0.00 C ATOM 635 C PRO A 47 5.957 4.232 -1.947 1.00 0.00 C ATOM 636 O PRO A 47 5.250 3.939 -2.902 1.00 0.00 O ATOM 637 CB PRO A 47 5.085 6.582 -1.805 1.00 0.00 C ATOM 638 CG PRO A 47 5.140 7.081 -3.205 1.00 0.00 C ATOM 639 CD PRO A 47 6.594 7.186 -3.550 1.00 0.00 C ATOM 0 HA PRO A 47 6.724 5.697 -0.648 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.165 6.028 -1.619 1.00 0.00 H new ATOM 0 HB3 PRO A 47 5.111 7.406 -1.091 1.00 0.00 H new ATOM 0 HG2 PRO A 47 4.627 6.399 -3.883 1.00 0.00 H new ATOM 0 HG3 PRO A 47 4.647 8.049 -3.294 1.00 0.00 H new ATOM 0 HD2 PRO A 47 6.775 6.958 -4.600 1.00 0.00 H new ATOM 0 HD3 PRO A 47 6.978 8.190 -3.371 1.00 0.00 H new ATOM 647 N THR A 48 6.451 3.336 -1.128 1.00 0.00 N ATOM 648 CA THR A 48 6.275 1.921 -1.372 1.00 0.00 C ATOM 649 C THR A 48 5.599 1.232 -0.186 1.00 0.00 C ATOM 650 O THR A 48 5.665 1.716 0.942 1.00 0.00 O ATOM 651 CB THR A 48 7.649 1.266 -1.626 1.00 0.00 C ATOM 652 OG1 THR A 48 8.439 2.123 -2.463 1.00 0.00 O ATOM 653 CG2 THR A 48 7.498 -0.086 -2.300 1.00 0.00 C ATOM 0 H THR A 48 6.979 3.560 -0.285 1.00 0.00 H new ATOM 0 HA THR A 48 5.635 1.805 -2.247 1.00 0.00 H new ATOM 0 HB THR A 48 8.139 1.120 -0.663 1.00 0.00 H new ATOM 0 HG1 THR A 48 9.313 1.709 -2.624 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.483 -0.522 -2.466 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.911 -0.747 -1.662 1.00 0.00 H new ATOM 0 HG23 THR A 48 6.991 0.039 -3.257 1.00 0.00 H new ATOM 661 N CYS A 49 4.935 0.124 -0.451 1.00 0.00 N ATOM 662 CA CYS A 49 4.320 -0.663 0.590 1.00 0.00 C ATOM 663 C CYS A 49 5.285 -1.726 1.044 1.00 0.00 C ATOM 664 O CYS A 49 5.633 -2.633 0.280 1.00 0.00 O ATOM 665 CB CYS A 49 3.034 -1.322 0.082 1.00 0.00 C ATOM 666 SG CYS A 49 2.352 -2.593 1.196 1.00 0.00 S ATOM 0 H CYS A 49 4.809 -0.252 -1.391 1.00 0.00 H new ATOM 0 HA CYS A 49 4.068 -0.008 1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.281 -0.550 -0.073 1.00 0.00 H new ATOM 0 HB3 CYS A 49 3.231 -1.775 -0.890 1.00 0.00 H new ATOM 671 N VAL A 50 5.749 -1.610 2.263 1.00 0.00 N ATOM 672 CA VAL A 50 6.667 -2.576 2.787 1.00 0.00 C ATOM 673 C VAL A 50 6.021 -3.350 3.932 1.00 0.00 C ATOM 674 O VAL A 50 5.483 -2.767 4.881 1.00 0.00 O ATOM 675 CB VAL A 50 8.014 -1.934 3.219 1.00 0.00 C ATOM 676 CG1 VAL A 50 8.640 -1.176 2.055 1.00 0.00 C ATOM 677 CG2 VAL A 50 7.832 -1.015 4.400 1.00 0.00 C ATOM 0 H VAL A 50 5.504 -0.857 2.906 1.00 0.00 H new ATOM 0 HA VAL A 50 6.905 -3.277 1.987 1.00 0.00 H new ATOM 0 HB VAL A 50 8.684 -2.740 3.519 1.00 0.00 H new ATOM 0 HG11 VAL A 50 9.583 -0.732 2.375 1.00 0.00 H new ATOM 0 HG12 VAL A 50 8.824 -1.864 1.230 1.00 0.00 H new ATOM 0 HG13 VAL A 50 7.962 -0.389 1.727 1.00 0.00 H new ATOM 0 HG21 VAL A 50 8.794 -0.583 4.676 1.00 0.00 H new ATOM 0 HG22 VAL A 50 7.138 -0.217 4.137 1.00 0.00 H new ATOM 0 HG23 VAL A 50 7.433 -1.580 5.242 1.00 0.00 H new ATOM 687 N CYS A 51 6.047 -4.651 3.828 1.00 0.00 N ATOM 688 CA CYS A 51 5.412 -5.501 4.810 1.00 0.00 C ATOM 689 C CYS A 51 6.346 -5.829 5.947 1.00 0.00 C ATOM 690 O CYS A 51 7.566 -5.840 5.782 1.00 0.00 O ATOM 691 CB CYS A 51 4.908 -6.777 4.160 1.00 0.00 C ATOM 692 SG CYS A 51 3.805 -6.491 2.744 1.00 0.00 S ATOM 0 H CYS A 51 6.504 -5.153 3.067 1.00 0.00 H new ATOM 0 HA CYS A 51 4.565 -4.953 5.222 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.762 -7.368 3.830 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.380 -7.370 4.906 1.00 0.00 H new ATOM 697 N SER A 52 5.773 -6.083 7.099 1.00 0.00 N ATOM 698 CA SER A 52 6.531 -6.432 8.268 1.00 0.00 C ATOM 699 C SER A 52 5.943 -7.677 8.924 1.00 0.00 C ATOM 700 O SER A 52 4.743 -7.956 8.779 1.00 0.00 O ATOM 701 CB SER A 52 6.543 -5.261 9.249 1.00 0.00 C ATOM 702 OG SER A 52 7.071 -4.091 8.637 1.00 0.00 O ATOM 0 H SER A 52 4.764 -6.052 7.249 1.00 0.00 H new ATOM 0 HA SER A 52 7.558 -6.651 7.975 1.00 0.00 H new ATOM 0 HB2 SER A 52 5.530 -5.066 9.601 1.00 0.00 H new ATOM 0 HB3 SER A 52 7.140 -5.520 10.123 1.00 0.00 H new ATOM 0 HG SER A 52 6.392 -3.384 8.643 1.00 0.00 H new