USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 287 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 Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.14) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -94:sc= 1.2 USER MOD Single : A 19 ASN : amide:sc= -0.578 K(o=-0.58,f=1) USER MOD Single : A 23 SER OG : rot 74:sc= 0.0725 USER MOD Single : A 24 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0719) USER MOD Single : A 29 GLN : amide:sc= 0.254 X(o=0.25,f=-0.023) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= -0.08 X(o=-0.08,f=-0.08) USER MOD Single : A 43 GLN : amide:sc= -0.0937 X(o=-0.094,f=-0.094) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 4 -12.308 -7.823 5.288 1.00 0.00 N ATOM 47 CA LEU A 4 -11.077 -7.173 5.755 1.00 0.00 C ATOM 48 C LEU A 4 -11.038 -5.752 5.184 1.00 0.00 C ATOM 49 O LEU A 4 -10.883 -5.546 3.979 1.00 0.00 O ATOM 50 CB LEU A 4 -9.894 -8.036 5.290 1.00 0.00 C ATOM 51 CG LEU A 4 -8.536 -7.699 5.924 1.00 0.00 C ATOM 52 CD1 LEU A 4 -7.543 -8.795 5.534 1.00 0.00 C ATOM 53 CD2 LEU A 4 -7.980 -6.349 5.467 1.00 0.00 C ATOM 0 HA LEU A 4 -11.030 -7.089 6.841 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.124 -9.080 5.501 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.803 -7.943 4.208 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.680 -7.639 7.003 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.570 -8.577 5.973 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.900 -9.757 5.902 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.451 -8.833 4.449 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.020 -6.169 5.950 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.846 -6.358 4.385 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.677 -5.557 5.740 1.00 0.00 H new ATOM 65 N TYR A 5 -11.199 -4.765 6.057 1.00 0.00 N ATOM 66 CA TYR A 5 -11.257 -3.371 5.597 1.00 0.00 C ATOM 67 C TYR A 5 -9.840 -2.847 5.353 1.00 0.00 C ATOM 68 O TYR A 5 -9.175 -2.359 6.267 1.00 0.00 O ATOM 69 CB TYR A 5 -11.987 -2.505 6.634 1.00 0.00 C ATOM 70 CG TYR A 5 -13.437 -2.915 6.828 1.00 0.00 C ATOM 71 CD1 TYR A 5 -14.368 -2.596 5.894 1.00 0.00 C ATOM 72 CD2 TYR A 5 -13.809 -3.587 7.947 1.00 0.00 C ATOM 73 CE1 TYR A 5 -15.663 -2.952 6.076 1.00 0.00 C ATOM 74 CE2 TYR A 5 -15.105 -3.938 8.130 1.00 0.00 C ATOM 75 CZ TYR A 5 -16.032 -3.621 7.195 1.00 0.00 C ATOM 76 OH TYR A 5 -17.343 -3.973 7.380 1.00 0.00 O ATOM 0 H TYR A 5 -11.290 -4.891 7.065 1.00 0.00 H new ATOM 0 HA TYR A 5 -11.811 -3.323 4.660 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -11.465 -2.571 7.588 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -11.948 -1.462 6.321 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -14.077 -2.058 5.004 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -13.071 -3.842 8.693 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -16.401 -2.702 5.328 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -15.399 -4.471 9.022 1.00 0.00 H new ATOM 0 HH TYR A 5 -17.437 -4.448 8.232 1.00 0.00 H new ATOM 86 N CYS A 6 -9.410 -2.956 4.096 1.00 0.00 N ATOM 87 CA CYS A 6 -8.005 -2.718 3.715 1.00 0.00 C ATOM 88 C CYS A 6 -7.183 -1.795 4.621 1.00 0.00 C ATOM 89 O CYS A 6 -7.510 -0.622 4.809 1.00 0.00 O ATOM 90 CB CYS A 6 -8.003 -2.148 2.294 1.00 0.00 C ATOM 91 SG CYS A 6 -6.381 -2.451 1.573 1.00 0.00 S ATOM 0 H CYS A 6 -10.014 -3.209 3.314 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.512 -3.685 3.809 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.781 -2.620 1.693 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.218 -1.080 2.312 1.00 0.00 H new ATOM 96 N GLN A 7 -6.099 -2.325 5.176 1.00 0.00 N ATOM 97 CA GLN A 7 -5.252 -1.513 6.059 1.00 0.00 C ATOM 98 C GLN A 7 -4.191 -0.780 5.229 1.00 0.00 C ATOM 99 O GLN A 7 -3.029 -1.182 5.156 1.00 0.00 O ATOM 100 CB GLN A 7 -4.631 -2.439 7.115 1.00 0.00 C ATOM 101 CG GLN A 7 -3.842 -1.684 8.193 1.00 0.00 C ATOM 102 CD GLN A 7 -4.727 -0.767 9.031 1.00 0.00 C ATOM 103 OE1 GLN A 7 -4.879 0.420 8.749 1.00 0.00 O ATOM 104 NE2 GLN A 7 -5.322 -1.305 10.079 1.00 0.00 N ATOM 0 H GLN A 7 -5.787 -3.286 5.040 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.837 -0.749 6.571 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.422 -3.018 7.592 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.969 -3.150 6.621 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.347 -2.403 8.847 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.059 -1.093 7.718 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.182 -2.292 10.294 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.922 -0.734 10.674 1.00 0.00 H new ATOM 113 N ALA A 8 -4.603 0.314 4.598 1.00 0.00 N ATOM 114 CA ALA A 8 -3.670 1.088 3.770 1.00 0.00 C ATOM 115 C ALA A 8 -3.079 2.262 4.558 1.00 0.00 C ATOM 116 O ALA A 8 -3.597 2.680 5.594 1.00 0.00 O ATOM 117 CB ALA A 8 -4.435 1.588 2.545 1.00 0.00 C ATOM 0 H ALA A 8 -5.553 0.683 4.638 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.835 0.458 3.462 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.766 2.168 1.910 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.820 0.736 1.984 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.265 2.217 2.866 1.00 0.00 H new ATOM 123 N ILE A 9 -1.972 2.800 4.056 1.00 0.00 N ATOM 124 CA ILE A 9 -1.275 3.876 4.778 1.00 0.00 C ATOM 125 C ILE A 9 -2.032 5.201 4.609 1.00 0.00 C ATOM 126 O ILE A 9 -2.577 5.738 5.573 1.00 0.00 O ATOM 127 CB ILE A 9 0.191 3.964 4.303 1.00 0.00 C ATOM 128 CG1 ILE A 9 0.925 2.632 4.530 1.00 0.00 C ATOM 129 CG2 ILE A 9 0.927 5.090 5.042 1.00 0.00 C ATOM 130 CD1 ILE A 9 2.319 2.614 3.897 1.00 0.00 C ATOM 0 H ILE A 9 -1.541 2.522 3.174 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.255 3.654 5.845 1.00 0.00 H new ATOM 0 HB ILE A 9 0.183 4.180 3.235 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.014 2.448 5.601 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.331 1.818 4.115 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.959 5.139 4.695 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.432 6.040 4.842 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.913 4.892 6.114 1.00 0.00 H new ATOM 0 HD11 ILE A 9 2.793 1.651 4.087 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.232 2.769 2.822 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.926 3.409 4.331 1.00 0.00 H new ATOM 142 N GLY A 10 -2.070 5.735 3.392 1.00 0.00 N ATOM 143 CA GLY A 10 -2.773 7.005 3.165 1.00 0.00 C ATOM 144 C GLY A 10 -4.123 6.794 2.482 1.00 0.00 C ATOM 145 O GLY A 10 -4.350 7.270 1.370 1.00 0.00 O ATOM 0 H GLY A 10 -1.637 5.326 2.564 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.924 7.512 4.118 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.153 7.658 2.551 1.00 0.00 H new ATOM 149 N CYS A 11 -5.007 6.049 3.136 1.00 0.00 N ATOM 150 CA CYS A 11 -6.398 5.976 2.667 1.00 0.00 C ATOM 151 C CYS A 11 -7.319 6.550 3.762 1.00 0.00 C ATOM 152 O CYS A 11 -6.951 6.529 4.938 1.00 0.00 O ATOM 153 CB CYS A 11 -6.697 4.514 2.321 1.00 0.00 C ATOM 154 SG CYS A 11 -8.218 4.357 1.373 1.00 0.00 S ATOM 0 H CYS A 11 -4.801 5.499 3.970 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.570 6.571 1.770 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.867 4.097 1.750 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.777 3.931 3.239 1.00 0.00 H new ATOM 159 N PRO A 12 -8.514 7.065 3.444 1.00 0.00 N ATOM 160 CA PRO A 12 -9.384 7.693 4.450 1.00 0.00 C ATOM 161 C PRO A 12 -9.795 6.791 5.623 1.00 0.00 C ATOM 162 O PRO A 12 -9.361 5.645 5.754 1.00 0.00 O ATOM 163 CB PRO A 12 -10.595 8.099 3.603 1.00 0.00 C ATOM 164 CG PRO A 12 -10.023 8.341 2.209 1.00 0.00 C ATOM 165 CD PRO A 12 -8.951 7.266 2.061 1.00 0.00 C ATOM 0 HA PRO A 12 -8.876 8.509 4.965 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.352 7.315 3.591 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.072 8.996 3.997 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.790 8.248 1.441 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.601 9.342 2.119 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.351 6.351 1.624 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.133 7.594 1.420 1.00 0.00 H new ATOM 173 N THR A 13 -10.645 7.329 6.493 1.00 0.00 N ATOM 174 CA THR A 13 -11.063 6.596 7.699 1.00 0.00 C ATOM 175 C THR A 13 -11.712 5.251 7.347 1.00 0.00 C ATOM 176 O THR A 13 -12.411 5.114 6.343 1.00 0.00 O ATOM 177 CB THR A 13 -12.034 7.494 8.483 1.00 0.00 C ATOM 178 OG1 THR A 13 -11.396 8.727 8.788 1.00 0.00 O ATOM 179 CG2 THR A 13 -12.490 6.859 9.799 1.00 0.00 C ATOM 0 H THR A 13 -11.057 8.257 6.394 1.00 0.00 H new ATOM 0 HA THR A 13 -10.190 6.363 8.309 1.00 0.00 H new ATOM 0 HB THR A 13 -12.910 7.641 7.851 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.015 9.301 9.286 1.00 0.00 H new ATOM 0 HG21 THR A 13 -13.174 7.535 10.312 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.998 5.917 9.592 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.623 6.671 10.432 1.00 0.00 H new ATOM 187 N LEU A 14 -11.471 4.252 8.192 1.00 0.00 N ATOM 188 CA LEU A 14 -11.977 2.894 7.930 1.00 0.00 C ATOM 189 C LEU A 14 -13.489 2.874 7.664 1.00 0.00 C ATOM 190 O LEU A 14 -13.932 2.407 6.614 1.00 0.00 O ATOM 191 CB LEU A 14 -11.566 2.024 9.130 1.00 0.00 C ATOM 192 CG LEU A 14 -11.747 0.511 8.927 1.00 0.00 C ATOM 193 CD1 LEU A 14 -10.933 -0.231 9.988 1.00 0.00 C ATOM 194 CD2 LEU A 14 -13.209 0.073 9.049 1.00 0.00 C ATOM 0 H LEU A 14 -10.936 4.348 9.055 1.00 0.00 H new ATOM 0 HA LEU A 14 -11.541 2.493 7.015 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.519 2.222 9.362 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.148 2.331 9.999 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.408 0.274 7.919 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.054 -1.306 9.854 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.880 0.031 9.888 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.284 0.052 10.980 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.280 -1.004 8.897 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -13.583 0.325 10.041 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -13.807 0.586 8.295 1.00 0.00 H new ATOM 206 N TYR A 15 -14.284 3.388 8.596 1.00 0.00 N ATOM 207 CA TYR A 15 -15.740 3.418 8.395 1.00 0.00 C ATOM 208 C TYR A 15 -16.170 4.736 7.734 1.00 0.00 C ATOM 209 O TYR A 15 -16.851 5.576 8.323 1.00 0.00 O ATOM 210 CB TYR A 15 -16.463 3.134 9.726 1.00 0.00 C ATOM 211 CG TYR A 15 -16.079 4.052 10.879 1.00 0.00 C ATOM 212 CD1 TYR A 15 -14.967 3.790 11.612 1.00 0.00 C ATOM 213 CD2 TYR A 15 -16.862 5.112 11.202 1.00 0.00 C ATOM 214 CE1 TYR A 15 -14.627 4.597 12.646 1.00 0.00 C ATOM 215 CE2 TYR A 15 -16.522 5.919 12.236 1.00 0.00 C ATOM 216 CZ TYR A 15 -15.403 5.663 12.956 1.00 0.00 C ATOM 217 OH TYR A 15 -15.059 6.478 14.002 1.00 0.00 O ATOM 0 H TYR A 15 -13.962 3.782 9.480 1.00 0.00 H new ATOM 0 HA TYR A 15 -16.032 2.627 7.705 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -17.538 3.213 9.562 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -16.260 2.104 10.019 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -14.352 2.936 11.370 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -17.758 5.313 10.634 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.738 4.390 13.223 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -17.143 6.766 12.486 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.721 7.196 14.089 1.00 0.00 H new ATOM 227 N SER A 16 -15.791 4.901 6.471 1.00 0.00 N ATOM 228 CA SER A 16 -16.237 6.071 5.702 1.00 0.00 C ATOM 229 C SER A 16 -16.581 5.636 4.275 1.00 0.00 C ATOM 230 O SER A 16 -16.152 4.584 3.802 1.00 0.00 O ATOM 231 CB SER A 16 -15.145 7.146 5.699 1.00 0.00 C ATOM 232 OG SER A 16 -13.981 6.684 5.025 1.00 0.00 O ATOM 0 H SER A 16 -15.188 4.256 5.960 1.00 0.00 H new ATOM 0 HA SER A 16 -17.127 6.497 6.164 1.00 0.00 H new ATOM 0 HB2 SER A 16 -15.518 8.048 5.213 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.893 7.417 6.724 1.00 0.00 H new ATOM 0 HG SER A 16 -13.354 6.307 5.677 1.00 0.00 H new ATOM 238 N GLU A 17 -17.357 6.454 3.573 1.00 0.00 N ATOM 239 CA GLU A 17 -17.771 6.089 2.206 1.00 0.00 C ATOM 240 C GLU A 17 -16.601 5.917 1.221 1.00 0.00 C ATOM 241 O GLU A 17 -16.680 5.103 0.301 1.00 0.00 O ATOM 242 CB GLU A 17 -18.798 7.107 1.688 1.00 0.00 C ATOM 243 CG GLU A 17 -18.242 8.530 1.550 1.00 0.00 C ATOM 244 CD GLU A 17 -19.307 9.491 1.042 1.00 0.00 C ATOM 245 OE1 GLU A 17 -19.430 9.803 -0.141 1.00 0.00 O ATOM 246 OE2 GLU A 17 -20.101 9.959 2.055 1.00 0.00 O ATOM 0 H GLU A 17 -17.709 7.351 3.907 1.00 0.00 H new ATOM 0 HA GLU A 17 -18.231 5.103 2.268 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -19.167 6.775 0.718 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -19.652 7.124 2.365 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -17.870 8.873 2.515 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -17.395 8.527 0.865 1.00 0.00 H new ATOM 254 N ALA A 18 -15.513 6.660 1.402 1.00 0.00 N ATOM 255 CA ALA A 18 -14.366 6.526 0.495 1.00 0.00 C ATOM 256 C ALA A 18 -13.608 5.210 0.717 1.00 0.00 C ATOM 257 O ALA A 18 -13.418 4.436 -0.221 1.00 0.00 O ATOM 258 CB ALA A 18 -13.447 7.733 0.691 1.00 0.00 C ATOM 0 H ALA A 18 -15.397 7.346 2.148 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.728 6.500 -0.533 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -12.589 7.649 0.024 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -13.995 8.648 0.465 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.102 7.763 1.724 1.00 0.00 H new ATOM 264 N ASN A 19 -13.176 4.938 1.946 1.00 0.00 N ATOM 265 CA ASN A 19 -12.432 3.696 2.210 1.00 0.00 C ATOM 266 C ASN A 19 -13.307 2.435 2.088 1.00 0.00 C ATOM 267 O ASN A 19 -12.809 1.368 1.732 1.00 0.00 O ATOM 268 CB ASN A 19 -11.798 3.785 3.603 1.00 0.00 C ATOM 269 CG ASN A 19 -10.774 2.680 3.851 1.00 0.00 C ATOM 270 OD1 ASN A 19 -9.603 2.798 3.497 1.00 0.00 O ATOM 271 ND2 ASN A 19 -11.195 1.588 4.464 1.00 0.00 N ATOM 0 H ASN A 19 -13.319 5.538 2.758 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.658 3.599 1.448 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.315 4.756 3.718 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -12.581 3.727 4.359 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.544 0.825 4.651 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -12.171 1.508 4.751 1.00 0.00 H new ATOM 278 N LEU A 20 -14.604 2.535 2.372 1.00 0.00 N ATOM 279 CA LEU A 20 -15.492 1.372 2.227 1.00 0.00 C ATOM 280 C LEU A 20 -15.558 0.868 0.775 1.00 0.00 C ATOM 281 O LEU A 20 -15.557 -0.339 0.534 1.00 0.00 O ATOM 282 CB LEU A 20 -16.879 1.772 2.748 1.00 0.00 C ATOM 283 CG LEU A 20 -17.848 0.591 2.874 1.00 0.00 C ATOM 284 CD1 LEU A 20 -17.420 -0.350 4.003 1.00 0.00 C ATOM 285 CD2 LEU A 20 -19.256 1.113 3.163 1.00 0.00 C ATOM 0 H LEU A 20 -15.061 3.387 2.697 1.00 0.00 H new ATOM 0 HA LEU A 20 -15.098 0.539 2.809 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.769 2.247 3.723 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.310 2.516 2.077 1.00 0.00 H new ATOM 0 HG LEU A 20 -17.838 0.038 1.935 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -18.124 -1.180 4.072 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -16.422 -0.737 3.796 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -17.409 0.195 4.947 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -19.944 0.273 3.252 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -19.250 1.678 4.095 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -19.578 1.761 2.348 1.00 0.00 H new ATOM 297 N ALA A 21 -15.585 1.776 -0.198 1.00 0.00 N ATOM 298 CA ALA A 21 -15.509 1.360 -1.607 1.00 0.00 C ATOM 299 C ALA A 21 -14.154 0.730 -1.969 1.00 0.00 C ATOM 300 O ALA A 21 -14.094 -0.216 -2.756 1.00 0.00 O ATOM 301 CB ALA A 21 -15.776 2.584 -2.485 1.00 0.00 C ATOM 0 H ALA A 21 -15.657 2.782 -0.049 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.260 0.588 -1.777 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -15.724 2.297 -3.535 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -16.768 2.980 -2.266 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -15.027 3.349 -2.281 1.00 0.00 H new ATOM 307 N VAL A 22 -13.065 1.231 -1.389 1.00 0.00 N ATOM 308 CA VAL A 22 -11.744 0.616 -1.605 1.00 0.00 C ATOM 309 C VAL A 22 -11.707 -0.820 -1.064 1.00 0.00 C ATOM 310 O VAL A 22 -11.280 -1.745 -1.755 1.00 0.00 O ATOM 311 CB VAL A 22 -10.660 1.487 -0.942 1.00 0.00 C ATOM 312 CG1 VAL A 22 -9.261 0.888 -1.112 1.00 0.00 C ATOM 313 CG2 VAL A 22 -10.647 2.897 -1.535 1.00 0.00 C ATOM 0 H VAL A 22 -13.062 2.046 -0.776 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.549 0.561 -2.676 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.909 1.527 0.118 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.528 1.534 -0.630 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -9.230 -0.101 -0.654 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.028 0.804 -2.173 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.872 3.489 -1.048 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -10.442 2.840 -2.604 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -11.617 3.368 -1.376 1.00 0.00 H new ATOM 323 N SER A 23 -12.166 -1.013 0.169 1.00 0.00 N ATOM 324 CA SER A 23 -12.217 -2.364 0.747 1.00 0.00 C ATOM 325 C SER A 23 -13.189 -3.302 0.015 1.00 0.00 C ATOM 326 O SER A 23 -12.989 -4.517 0.005 1.00 0.00 O ATOM 327 CB SER A 23 -12.619 -2.259 2.221 1.00 0.00 C ATOM 328 OG SER A 23 -11.724 -1.403 2.921 1.00 0.00 O ATOM 0 H SER A 23 -12.503 -0.271 0.782 1.00 0.00 H new ATOM 0 HA SER A 23 -11.223 -2.799 0.640 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.636 -1.875 2.300 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.616 -3.249 2.677 1.00 0.00 H new ATOM 0 HG SER A 23 -11.905 -0.471 2.678 1.00 0.00 H new ATOM 334 N LYS A 24 -14.248 -2.762 -0.586 1.00 0.00 N ATOM 335 CA LYS A 24 -15.235 -3.610 -1.270 1.00 0.00 C ATOM 336 C LYS A 24 -14.615 -4.392 -2.438 1.00 0.00 C ATOM 337 O LYS A 24 -14.724 -5.618 -2.486 1.00 0.00 O ATOM 338 CB LYS A 24 -16.401 -2.723 -1.731 1.00 0.00 C ATOM 339 CG LYS A 24 -17.557 -3.508 -2.364 1.00 0.00 C ATOM 340 CD LYS A 24 -18.247 -4.439 -1.360 1.00 0.00 C ATOM 341 CE LYS A 24 -19.449 -5.159 -1.977 1.00 0.00 C ATOM 342 NZ LYS A 24 -19.019 -6.093 -3.031 1.00 0.00 N ATOM 0 H LYS A 24 -14.447 -1.762 -0.616 1.00 0.00 H new ATOM 0 HA LYS A 24 -15.604 -4.364 -0.575 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -16.779 -2.161 -0.877 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -16.030 -1.995 -2.452 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -18.288 -2.809 -2.770 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -17.179 -4.096 -3.201 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -17.530 -5.176 -0.997 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -18.575 -3.861 -0.496 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -19.989 -5.703 -1.202 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -20.141 -4.428 -2.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -19.827 -6.677 -3.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -18.662 -5.556 -3.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -18.264 -6.707 -2.664 1.00 0.00 H new ATOM 353 N GLU A 25 -13.958 -3.713 -3.375 1.00 0.00 N ATOM 354 CA GLU A 25 -13.327 -4.438 -4.488 1.00 0.00 C ATOM 355 C GLU A 25 -12.070 -5.164 -3.993 1.00 0.00 C ATOM 356 O GLU A 25 -12.074 -6.391 -3.926 1.00 0.00 O ATOM 357 CB GLU A 25 -13.029 -3.445 -5.620 1.00 0.00 C ATOM 358 CG GLU A 25 -12.495 -4.147 -6.873 1.00 0.00 C ATOM 359 CD GLU A 25 -12.232 -3.149 -7.992 1.00 0.00 C ATOM 360 OE1 GLU A 25 -13.075 -2.832 -8.829 1.00 0.00 O ATOM 361 OE2 GLU A 25 -10.955 -2.656 -7.949 1.00 0.00 O ATOM 0 H GLU A 25 -13.847 -2.699 -3.394 1.00 0.00 H new ATOM 0 HA GLU A 25 -13.998 -5.202 -4.880 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -13.938 -2.897 -5.871 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -12.299 -2.712 -5.276 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -11.574 -4.678 -6.631 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -13.214 -4.894 -7.209 1.00 0.00 H new ATOM 369 N CYS A 26 -11.061 -4.415 -3.540 1.00 0.00 N ATOM 370 CA CYS A 26 -9.770 -5.020 -3.155 1.00 0.00 C ATOM 371 C CYS A 26 -9.825 -6.373 -2.423 1.00 0.00 C ATOM 372 O CYS A 26 -9.046 -7.279 -2.717 1.00 0.00 O ATOM 373 CB CYS A 26 -9.061 -4.012 -2.249 1.00 0.00 C ATOM 374 SG CYS A 26 -8.621 -2.542 -3.191 1.00 0.00 S ATOM 0 H CYS A 26 -11.105 -3.402 -3.429 1.00 0.00 H new ATOM 0 HA CYS A 26 -9.253 -5.240 -4.089 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -9.709 -3.740 -1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -8.165 -4.462 -1.821 1.00 0.00 H new ATOM 379 N ARG A 27 -10.745 -6.503 -1.468 1.00 0.00 N ATOM 380 CA ARG A 27 -10.943 -7.776 -0.749 1.00 0.00 C ATOM 381 C ARG A 27 -11.050 -9.030 -1.638 1.00 0.00 C ATOM 382 O ARG A 27 -10.701 -10.128 -1.203 1.00 0.00 O ATOM 383 CB ARG A 27 -12.207 -7.605 0.107 1.00 0.00 C ATOM 384 CG ARG A 27 -12.557 -8.819 0.977 1.00 0.00 C ATOM 385 CD ARG A 27 -11.447 -9.157 1.971 1.00 0.00 C ATOM 386 NE ARG A 27 -11.904 -10.223 2.872 1.00 0.00 N ATOM 387 CZ ARG A 27 -11.035 -10.983 3.531 1.00 0.00 C ATOM 388 NH1 ARG A 27 -9.730 -10.821 3.402 1.00 0.00 N ATOM 389 NH2 ARG A 27 -11.488 -11.922 4.335 1.00 0.00 N ATOM 0 H ARG A 27 -11.366 -5.751 -1.170 1.00 0.00 H new ATOM 0 HA ARG A 27 -10.051 -7.965 -0.152 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -12.078 -6.737 0.753 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -13.049 -7.391 -0.551 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -13.481 -8.620 1.521 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -12.743 -9.681 0.336 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -10.552 -9.476 1.438 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -11.177 -8.271 2.546 1.00 0.00 H new ATOM 0 HE ARG A 27 -12.904 -10.383 2.994 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.365 -10.097 2.783 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.088 -11.420 3.921 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.493 -12.058 4.445 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.834 -12.514 4.848 1.00 0.00 H new ATOM 402 N ASP A 28 -11.538 -8.892 -2.867 1.00 0.00 N ATOM 403 CA ASP A 28 -11.710 -10.057 -3.748 1.00 0.00 C ATOM 404 C ASP A 28 -10.427 -10.870 -4.007 1.00 0.00 C ATOM 405 O ASP A 28 -10.499 -12.084 -4.200 1.00 0.00 O ATOM 406 CB ASP A 28 -12.363 -9.591 -5.060 1.00 0.00 C ATOM 407 CG ASP A 28 -11.465 -8.750 -5.968 1.00 0.00 C ATOM 408 OD1 ASP A 28 -10.564 -8.020 -5.559 1.00 0.00 O ATOM 409 OD2 ASP A 28 -11.789 -8.909 -7.289 1.00 0.00 O ATOM 0 H ASP A 28 -11.820 -8.002 -3.277 1.00 0.00 H new ATOM 0 HA ASP A 28 -12.360 -10.759 -3.226 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -12.694 -10.469 -5.615 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -13.254 -9.012 -4.819 1.00 0.00 H new ATOM 415 N GLN A 29 -9.260 -10.228 -4.027 1.00 0.00 N ATOM 416 CA GLN A 29 -8.010 -10.960 -4.281 1.00 0.00 C ATOM 417 C GLN A 29 -6.956 -10.549 -3.250 1.00 0.00 C ATOM 418 O GLN A 29 -6.579 -9.381 -3.147 1.00 0.00 O ATOM 419 CB GLN A 29 -7.499 -10.644 -5.694 1.00 0.00 C ATOM 420 CG GLN A 29 -8.357 -11.270 -6.800 1.00 0.00 C ATOM 421 CD GLN A 29 -8.190 -12.785 -6.877 1.00 0.00 C ATOM 422 OE1 GLN A 29 -7.188 -13.298 -7.371 1.00 0.00 O ATOM 423 NE2 GLN A 29 -9.171 -13.524 -6.396 1.00 0.00 N ATOM 0 H GLN A 29 -9.149 -9.226 -3.875 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.199 -12.030 -4.200 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.473 -9.563 -5.831 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.474 -11.002 -5.791 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.406 -11.031 -6.622 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -8.088 -10.828 -7.759 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -9.994 -13.078 -5.990 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -9.107 -14.541 -6.430 1.00 0.00 H new ATOM 432 N GLY A 30 -6.459 -11.528 -2.503 1.00 0.00 N ATOM 433 CA GLY A 30 -5.364 -11.265 -1.552 1.00 0.00 C ATOM 434 C GLY A 30 -5.665 -11.670 -0.103 1.00 0.00 C ATOM 435 O GLY A 30 -4.987 -11.200 0.810 1.00 0.00 O ATOM 0 H GLY A 30 -6.783 -12.495 -2.529 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -4.474 -11.798 -1.887 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.127 -10.201 -1.576 1.00 0.00 H new ATOM 439 N LYS A 31 -6.617 -12.587 0.084 1.00 0.00 N ATOM 440 CA LYS A 31 -7.136 -12.956 1.418 1.00 0.00 C ATOM 441 C LYS A 31 -6.286 -12.574 2.646 1.00 0.00 C ATOM 442 O LYS A 31 -6.654 -11.677 3.405 1.00 0.00 O ATOM 443 CB LYS A 31 -7.370 -14.477 1.368 1.00 0.00 C ATOM 444 CG LYS A 31 -8.158 -15.024 2.567 1.00 0.00 C ATOM 445 CD LYS A 31 -9.614 -14.549 2.616 1.00 0.00 C ATOM 446 CE LYS A 31 -10.437 -15.058 1.431 1.00 0.00 C ATOM 447 NZ LYS A 31 -11.833 -14.618 1.567 1.00 0.00 N ATOM 0 H LYS A 31 -7.055 -13.099 -0.681 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.038 -12.367 1.584 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.906 -14.723 0.451 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.405 -14.982 1.319 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.141 -16.113 2.535 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.656 -14.725 3.487 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -10.072 -14.888 3.545 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.637 -13.459 2.629 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -10.017 -14.683 0.498 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -10.392 -16.146 1.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -12.387 -14.967 0.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.232 -14.997 2.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -11.869 -13.579 1.589 1.00 0.00 H new ATOM 458 N LEU A 32 -5.164 -13.260 2.859 1.00 0.00 N ATOM 459 CA LEU A 32 -4.326 -12.969 4.032 1.00 0.00 C ATOM 460 C LEU A 32 -2.841 -13.149 3.693 1.00 0.00 C ATOM 461 O LEU A 32 -2.473 -13.740 2.677 1.00 0.00 O ATOM 462 CB LEU A 32 -4.756 -13.831 5.235 1.00 0.00 C ATOM 463 CG LEU A 32 -4.295 -15.299 5.217 1.00 0.00 C ATOM 464 CD1 LEU A 32 -4.650 -15.950 6.555 1.00 0.00 C ATOM 465 CD2 LEU A 32 -4.935 -16.112 4.090 1.00 0.00 C ATOM 0 H LEU A 32 -4.816 -14.004 2.254 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.468 -11.926 4.316 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.377 -13.364 6.144 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.844 -13.814 5.297 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.218 -15.296 5.047 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.327 -16.991 6.550 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.148 -15.418 7.363 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.729 -15.906 6.706 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.571 -17.139 4.130 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.019 -16.107 4.208 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.672 -15.671 3.129 1.00 0.00 H new ATOM 477 N GLY A 33 -1.973 -12.634 4.558 1.00 0.00 N ATOM 478 CA GLY A 33 -0.530 -12.758 4.318 1.00 0.00 C ATOM 479 C GLY A 33 -0.008 -11.554 3.541 1.00 0.00 C ATOM 480 O GLY A 33 0.544 -10.615 4.114 1.00 0.00 O ATOM 0 H GLY A 33 -2.229 -12.138 5.412 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.004 -12.839 5.269 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.326 -13.673 3.761 1.00 0.00 H new ATOM 484 N ASP A 34 -0.214 -11.571 2.230 1.00 0.00 N ATOM 485 CA ASP A 34 0.048 -10.370 1.431 1.00 0.00 C ATOM 486 C ASP A 34 -1.290 -9.657 1.279 1.00 0.00 C ATOM 487 O ASP A 34 -2.025 -9.861 0.312 1.00 0.00 O ATOM 488 CB ASP A 34 0.645 -10.786 0.081 1.00 0.00 C ATOM 489 CG ASP A 34 1.037 -9.581 -0.765 1.00 0.00 C ATOM 490 OD1 ASP A 34 0.350 -9.146 -1.688 1.00 0.00 O ATOM 491 OD2 ASP A 34 2.236 -9.049 -0.374 1.00 0.00 O ATOM 0 H ASP A 34 -0.552 -12.377 1.704 1.00 0.00 H new ATOM 0 HA ASP A 34 0.768 -9.699 1.900 1.00 0.00 H new ATOM 0 HB2 ASP A 34 1.522 -11.411 0.250 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.079 -11.392 -0.464 1.00 0.00 H new ATOM 497 N ASP A 35 -1.615 -8.819 2.257 1.00 0.00 N ATOM 498 CA ASP A 35 -2.861 -8.055 2.171 1.00 0.00 C ATOM 499 C ASP A 35 -2.727 -7.072 1.011 1.00 0.00 C ATOM 500 O ASP A 35 -1.842 -6.219 1.009 1.00 0.00 O ATOM 501 CB ASP A 35 -3.125 -7.338 3.500 1.00 0.00 C ATOM 502 CG ASP A 35 -4.474 -6.629 3.512 1.00 0.00 C ATOM 503 OD1 ASP A 35 -4.599 -5.407 3.583 1.00 0.00 O ATOM 504 OD2 ASP A 35 -5.518 -7.512 3.437 1.00 0.00 O ATOM 0 H ASP A 35 -1.056 -8.652 3.094 1.00 0.00 H new ATOM 0 HA ASP A 35 -3.712 -8.710 1.987 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.089 -8.061 4.315 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.333 -6.612 3.683 1.00 0.00 H new ATOM 510 N PHE A 36 -3.609 -7.253 0.035 1.00 0.00 N ATOM 511 CA PHE A 36 -3.685 -6.403 -1.173 1.00 0.00 C ATOM 512 C PHE A 36 -3.229 -4.941 -1.004 1.00 0.00 C ATOM 513 O PHE A 36 -4.015 -4.018 -0.787 1.00 0.00 O ATOM 514 CB PHE A 36 -5.122 -6.498 -1.731 1.00 0.00 C ATOM 515 CG PHE A 36 -6.210 -6.572 -0.659 1.00 0.00 C ATOM 516 CD1 PHE A 36 -6.650 -5.457 -0.026 1.00 0.00 C ATOM 517 CD2 PHE A 36 -6.686 -7.787 -0.282 1.00 0.00 C ATOM 518 CE1 PHE A 36 -7.554 -5.557 0.978 1.00 0.00 C ATOM 519 CE2 PHE A 36 -7.581 -7.887 0.729 1.00 0.00 C ATOM 520 CZ PHE A 36 -8.013 -6.771 1.361 1.00 0.00 C ATOM 0 H PHE A 36 -4.304 -7.999 0.049 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.955 -6.795 -1.881 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.311 -5.632 -2.365 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.195 -7.380 -2.367 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.279 -4.487 -0.323 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.349 -8.678 -0.791 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -7.909 -4.666 1.474 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -7.950 -8.856 1.031 1.00 0.00 H new ATOM 0 HZ PHE A 36 -8.724 -6.849 2.171 1.00 0.00 H new ATOM 530 N HIS A 37 -1.918 -4.751 -1.122 1.00 0.00 N ATOM 531 CA HIS A 37 -1.315 -3.436 -0.861 1.00 0.00 C ATOM 532 C HIS A 37 -1.123 -2.571 -2.122 1.00 0.00 C ATOM 533 O HIS A 37 -0.754 -1.402 -2.015 1.00 0.00 O ATOM 534 CB HIS A 37 0.020 -3.708 -0.150 1.00 0.00 C ATOM 535 CG HIS A 37 0.669 -2.451 0.397 1.00 0.00 C ATOM 536 ND1 HIS A 37 0.199 -1.753 1.502 1.00 0.00 N ATOM 537 CD2 HIS A 37 1.839 -1.869 -0.111 1.00 0.00 C ATOM 538 CE1 HIS A 37 1.167 -0.780 1.556 1.00 0.00 C ATOM 539 NE2 HIS A 37 2.182 -0.762 0.637 1.00 0.00 N ATOM 0 H HIS A 37 -1.255 -5.477 -1.393 1.00 0.00 H new ATOM 0 HA HIS A 37 -1.991 -2.845 -0.243 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -0.147 -4.409 0.668 1.00 0.00 H new ATOM 0 HB3 HIS A 37 0.705 -4.189 -0.848 1.00 0.00 H new ATOM 0 HD2 HIS A 37 2.391 -2.234 -0.964 1.00 0.00 H new ATOM 0 HE1 HIS A 37 1.127 -0.025 2.327 1.00 0.00 H new ATOM 0 HE2 HIS A 37 2.965 -0.117 0.535 1.00 0.00 H new ATOM 547 N ARG A 38 -1.212 -3.158 -3.314 1.00 0.00 N ATOM 548 CA ARG A 38 -1.266 -2.313 -4.520 1.00 0.00 C ATOM 549 C ARG A 38 -2.698 -1.885 -4.873 1.00 0.00 C ATOM 550 O ARG A 38 -2.904 -0.778 -5.372 1.00 0.00 O ATOM 551 CB ARG A 38 -0.519 -2.987 -5.677 1.00 0.00 C ATOM 552 CG ARG A 38 -0.404 -2.111 -6.933 1.00 0.00 C ATOM 553 CD ARG A 38 0.383 -0.816 -6.702 1.00 0.00 C ATOM 554 NE ARG A 38 1.770 -1.107 -6.316 1.00 0.00 N ATOM 555 CZ ARG A 38 2.606 -0.127 -5.991 1.00 0.00 C ATOM 556 NH1 ARG A 38 2.230 1.141 -6.004 1.00 0.00 N ATOM 557 NH2 ARG A 38 3.841 -0.426 -5.647 1.00 0.00 N ATOM 0 H ARG A 38 -1.247 -4.164 -3.476 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.746 -1.379 -4.309 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.482 -3.259 -5.342 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -1.031 -3.914 -5.937 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.079 -2.685 -7.724 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.405 -1.861 -7.286 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.373 -0.213 -7.610 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.100 -0.227 -5.922 1.00 0.00 H new ATOM 0 HE ARG A 38 2.095 -2.074 -6.297 1.00 0.00 H new ATOM 0 HH11 ARG A 38 1.276 1.387 -6.268 1.00 0.00 H new ATOM 0 HH12 ARG A 38 2.894 1.872 -5.750 1.00 0.00 H new ATOM 0 HH21 ARG A 38 4.145 -1.400 -5.633 1.00 0.00 H new ATOM 0 HH22 ARG A 38 4.494 0.316 -5.395 1.00 0.00 H new ATOM 570 N CYS A 39 -3.696 -2.724 -4.614 1.00 0.00 N ATOM 571 CA CYS A 39 -5.087 -2.325 -4.876 1.00 0.00 C ATOM 572 C CYS A 39 -5.496 -1.066 -4.099 1.00 0.00 C ATOM 573 O CYS A 39 -6.081 -0.140 -4.662 1.00 0.00 O ATOM 574 CB CYS A 39 -5.991 -3.502 -4.509 1.00 0.00 C ATOM 575 SG CYS A 39 -7.711 -3.121 -4.874 1.00 0.00 S ATOM 0 H CYS A 39 -3.580 -3.663 -4.232 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.188 -2.073 -5.932 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.684 -4.389 -5.063 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.882 -3.734 -3.450 1.00 0.00 H new ATOM 580 N CYS A 40 -5.192 -1.023 -2.806 1.00 0.00 N ATOM 581 CA CYS A 40 -5.605 0.123 -1.987 1.00 0.00 C ATOM 582 C CYS A 40 -4.720 1.358 -2.200 1.00 0.00 C ATOM 583 O CYS A 40 -5.226 2.475 -2.300 1.00 0.00 O ATOM 584 CB CYS A 40 -5.593 -0.298 -0.519 1.00 0.00 C ATOM 585 SG CYS A 40 -6.377 -1.908 -0.348 1.00 0.00 S ATOM 0 H CYS A 40 -4.674 -1.747 -2.307 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.609 0.415 -2.294 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.568 -0.340 -0.150 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.119 0.440 0.086 1.00 0.00 H new ATOM 590 N GLU A 41 -3.401 1.182 -2.257 1.00 0.00 N ATOM 591 CA GLU A 41 -2.507 2.344 -2.398 1.00 0.00 C ATOM 592 C GLU A 41 -2.635 3.030 -3.766 1.00 0.00 C ATOM 593 O GLU A 41 -2.594 4.257 -3.854 1.00 0.00 O ATOM 594 CB GLU A 41 -1.049 1.912 -2.180 1.00 0.00 C ATOM 595 CG GLU A 41 -0.780 1.314 -0.793 1.00 0.00 C ATOM 596 CD GLU A 41 -0.965 2.303 0.352 1.00 0.00 C ATOM 597 OE1 GLU A 41 -0.960 3.525 0.214 1.00 0.00 O ATOM 598 OE2 GLU A 41 -1.127 1.658 1.549 1.00 0.00 O ATOM 0 H GLU A 41 -2.932 0.277 -2.210 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.807 3.067 -1.640 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.780 1.178 -2.940 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.399 2.775 -2.326 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.446 0.465 -0.638 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.239 0.928 -0.766 1.00 0.00 H new ATOM 606 N GLU A 42 -2.775 2.257 -4.840 1.00 0.00 N ATOM 607 CA GLU A 42 -2.865 2.858 -6.179 1.00 0.00 C ATOM 608 C GLU A 42 -4.204 3.574 -6.409 1.00 0.00 C ATOM 609 O GLU A 42 -4.231 4.690 -6.928 1.00 0.00 O ATOM 610 CB GLU A 42 -2.634 1.756 -7.220 1.00 0.00 C ATOM 611 CG GLU A 42 -2.515 2.314 -8.642 1.00 0.00 C ATOM 612 CD GLU A 42 -2.251 1.202 -9.646 1.00 0.00 C ATOM 613 OE1 GLU A 42 -3.142 0.612 -10.255 1.00 0.00 O ATOM 614 OE2 GLU A 42 -0.914 0.943 -9.786 1.00 0.00 O ATOM 0 H GLU A 42 -2.828 1.239 -4.819 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.098 3.626 -6.274 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.725 1.208 -6.970 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.458 1.043 -7.180 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.433 2.838 -8.908 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.707 3.045 -8.683 1.00 0.00 H new ATOM 622 N GLN A 43 -5.320 2.946 -6.046 1.00 0.00 N ATOM 623 CA GLN A 43 -6.626 3.573 -6.286 1.00 0.00 C ATOM 624 C GLN A 43 -6.919 4.630 -5.211 1.00 0.00 C ATOM 625 O GLN A 43 -6.761 5.821 -5.475 1.00 0.00 O ATOM 626 CB GLN A 43 -7.696 2.472 -6.371 1.00 0.00 C ATOM 627 CG GLN A 43 -9.092 3.009 -6.717 1.00 0.00 C ATOM 628 CD GLN A 43 -9.149 3.636 -8.106 1.00 0.00 C ATOM 629 OE1 GLN A 43 -9.187 2.948 -9.124 1.00 0.00 O ATOM 630 NE2 GLN A 43 -9.159 4.955 -8.168 1.00 0.00 N ATOM 0 H GLN A 43 -5.353 2.031 -5.597 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.629 4.108 -7.236 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.398 1.742 -7.124 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.743 1.946 -5.418 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -9.815 2.196 -6.659 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -9.387 3.751 -5.975 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.127 5.506 -7.310 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -9.199 5.423 -9.074 1.00 0.00 H new ATOM 639 N CYS A 44 -7.319 4.186 -4.016 1.00 0.00 N ATOM 640 CA CYS A 44 -7.837 5.085 -2.963 1.00 0.00 C ATOM 641 C CYS A 44 -7.498 6.581 -3.075 1.00 0.00 C ATOM 642 O CYS A 44 -8.372 7.403 -3.355 1.00 0.00 O ATOM 643 CB CYS A 44 -7.354 4.533 -1.619 1.00 0.00 C ATOM 644 SG CYS A 44 -8.100 5.478 -0.282 1.00 0.00 S ATOM 0 H CYS A 44 -7.296 3.203 -3.746 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.921 5.080 -3.076 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -7.622 3.480 -1.528 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.267 4.592 -1.559 1.00 0.00 H new