USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=7 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= -0.784 X(o=-0.78,f=-0.78) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0286 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -89:sc= 1.33 USER MOD Single : A 19 ASN : amide:sc= 0.0529 X(o=0.053,f=-0.16) USER MOD Single : A 23 SER OG : rot 93:sc= 0.582 USER MOD Single : A 24 LYS NZ :NH3+ -168:sc=-0.00484 (180deg=-0.163) USER MOD Single : A 29 GLN : amide:sc= -0.216 K(o=-0.22,f=0.33) USER MOD Single : A 31 LYS NZ :NH3+ -165:sc=-0.00773 (180deg=-0.24) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 GLN : amide:sc= -0.832 X(o=-0.83,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 4 -12.843 -7.524 6.618 1.00 0.00 N ATOM 47 CA LEU A 4 -11.417 -7.220 6.450 1.00 0.00 C ATOM 48 C LEU A 4 -11.299 -5.799 5.893 1.00 0.00 C ATOM 49 O LEU A 4 -11.558 -5.540 4.717 1.00 0.00 O ATOM 50 CB LEU A 4 -10.800 -8.278 5.521 1.00 0.00 C ATOM 51 CG LEU A 4 -9.264 -8.285 5.480 1.00 0.00 C ATOM 52 CD1 LEU A 4 -8.796 -9.543 4.748 1.00 0.00 C ATOM 53 CD2 LEU A 4 -8.683 -7.063 4.765 1.00 0.00 C ATOM 0 HA LEU A 4 -10.872 -7.256 7.393 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.145 -9.263 5.836 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.175 -8.117 4.510 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.912 -8.263 6.511 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.707 -9.559 4.712 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.155 -10.426 5.276 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.192 -9.542 3.733 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.595 -7.123 4.768 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.043 -7.038 3.736 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.997 -6.156 5.281 1.00 0.00 H new ATOM 65 N TYR A 5 -10.892 -4.871 6.751 1.00 0.00 N ATOM 66 CA TYR A 5 -10.643 -3.496 6.297 1.00 0.00 C ATOM 67 C TYR A 5 -9.158 -3.343 5.962 1.00 0.00 C ATOM 68 O TYR A 5 -8.282 -3.905 6.620 1.00 0.00 O ATOM 69 CB TYR A 5 -11.060 -2.496 7.382 1.00 0.00 C ATOM 70 CG TYR A 5 -12.570 -2.410 7.525 1.00 0.00 C ATOM 71 CD1 TYR A 5 -13.281 -1.598 6.702 1.00 0.00 C ATOM 72 CD2 TYR A 5 -13.212 -3.134 8.476 1.00 0.00 C ATOM 73 CE1 TYR A 5 -14.628 -1.513 6.828 1.00 0.00 C ATOM 74 CE2 TYR A 5 -14.559 -3.049 8.601 1.00 0.00 C ATOM 75 CZ TYR A 5 -15.266 -2.239 7.777 1.00 0.00 C ATOM 76 OH TYR A 5 -16.627 -2.153 7.906 1.00 0.00 O ATOM 0 H TYR A 5 -10.728 -5.033 7.745 1.00 0.00 H new ATOM 0 HA TYR A 5 -11.235 -3.291 5.405 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -10.622 -2.791 8.335 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -10.662 -1.511 7.140 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -12.773 -1.019 5.945 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -12.649 -3.779 9.134 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -15.192 -0.867 6.172 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -15.069 -3.627 9.358 1.00 0.00 H new ATOM 0 HH TYR A 5 -16.924 -2.739 8.633 1.00 0.00 H new ATOM 86 N CYS A 6 -8.874 -2.589 4.908 1.00 0.00 N ATOM 87 CA CYS A 6 -7.500 -2.525 4.400 1.00 0.00 C ATOM 88 C CYS A 6 -6.610 -1.639 5.271 1.00 0.00 C ATOM 89 O CYS A 6 -6.983 -0.528 5.650 1.00 0.00 O ATOM 90 CB CYS A 6 -7.548 -1.978 2.973 1.00 0.00 C ATOM 91 SG CYS A 6 -5.970 -2.286 2.170 1.00 0.00 S ATOM 0 H CYS A 6 -9.553 -2.025 4.396 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.068 -3.525 4.419 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.353 -2.455 2.415 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.760 -0.909 2.987 1.00 0.00 H new ATOM 96 N GLN A 7 -5.409 -2.123 5.566 1.00 0.00 N ATOM 97 CA GLN A 7 -4.453 -1.301 6.319 1.00 0.00 C ATOM 98 C GLN A 7 -3.632 -0.487 5.312 1.00 0.00 C ATOM 99 O GLN A 7 -2.529 -0.864 4.915 1.00 0.00 O ATOM 100 CB GLN A 7 -3.597 -2.226 7.198 1.00 0.00 C ATOM 101 CG GLN A 7 -2.774 -1.488 8.264 1.00 0.00 C ATOM 102 CD GLN A 7 -1.582 -0.717 7.704 1.00 0.00 C ATOM 103 OE1 GLN A 7 -0.621 -1.292 7.198 1.00 0.00 O ATOM 104 NE2 GLN A 7 -1.621 0.599 7.797 1.00 0.00 N ATOM 0 H GLN A 7 -5.075 -3.051 5.307 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.947 -0.596 6.987 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.249 -2.947 7.691 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.920 -2.793 6.559 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.425 -0.794 8.795 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.414 -2.211 8.996 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.428 1.057 8.221 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.844 1.158 7.445 1.00 0.00 H new ATOM 113 N ALA A 8 -4.194 0.637 4.886 1.00 0.00 N ATOM 114 CA ALA A 8 -3.501 1.496 3.919 1.00 0.00 C ATOM 115 C ALA A 8 -2.927 2.724 4.627 1.00 0.00 C ATOM 116 O ALA A 8 -3.530 3.283 5.545 1.00 0.00 O ATOM 117 CB ALA A 8 -4.506 1.918 2.848 1.00 0.00 C ATOM 0 H ALA A 8 -5.109 0.975 5.184 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.675 0.955 3.458 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.012 2.558 2.117 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.898 1.032 2.348 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.326 2.465 3.314 1.00 0.00 H new ATOM 123 N ILE A 9 -1.751 3.159 4.191 1.00 0.00 N ATOM 124 CA ILE A 9 -1.099 4.308 4.845 1.00 0.00 C ATOM 125 C ILE A 9 -1.757 5.659 4.513 1.00 0.00 C ATOM 126 O ILE A 9 -1.645 6.605 5.292 1.00 0.00 O ATOM 127 CB ILE A 9 0.410 4.336 4.533 1.00 0.00 C ATOM 128 CG1 ILE A 9 0.693 4.432 3.026 1.00 0.00 C ATOM 129 CG2 ILE A 9 1.094 3.106 5.144 1.00 0.00 C ATOM 130 CD1 ILE A 9 2.176 4.654 2.727 1.00 0.00 C ATOM 0 H ILE A 9 -1.234 2.754 3.411 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.235 4.163 5.917 1.00 0.00 H new ATOM 0 HB ILE A 9 0.825 5.237 4.985 1.00 0.00 H new ATOM 0 HG12 ILE A 9 0.359 3.517 2.537 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.112 5.251 2.601 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.160 3.133 4.919 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.951 3.109 6.225 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.657 2.200 4.723 1.00 0.00 H new ATOM 0 HD11 ILE A 9 2.325 4.715 1.649 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.506 5.583 3.192 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.756 3.822 3.127 1.00 0.00 H new ATOM 142 N GLY A 10 -2.441 5.771 3.378 1.00 0.00 N ATOM 143 CA GLY A 10 -3.114 7.034 3.047 1.00 0.00 C ATOM 144 C GLY A 10 -4.458 6.801 2.359 1.00 0.00 C ATOM 145 O GLY A 10 -4.661 7.205 1.214 1.00 0.00 O ATOM 0 H GLY A 10 -2.546 5.029 2.686 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.268 7.613 3.958 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.472 7.628 2.397 1.00 0.00 H new ATOM 149 N CYS A 11 -5.368 6.123 3.049 1.00 0.00 N ATOM 150 CA CYS A 11 -6.757 6.058 2.571 1.00 0.00 C ATOM 151 C CYS A 11 -7.666 6.738 3.616 1.00 0.00 C ATOM 152 O CYS A 11 -7.292 6.811 4.788 1.00 0.00 O ATOM 153 CB CYS A 11 -7.114 4.589 2.318 1.00 0.00 C ATOM 154 SG CYS A 11 -8.643 4.463 1.379 1.00 0.00 S ATOM 0 H CYS A 11 -5.184 5.621 3.918 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.895 6.590 1.630 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.305 4.101 1.774 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.220 4.066 3.268 1.00 0.00 H new ATOM 159 N PRO A 12 -8.855 7.247 3.264 1.00 0.00 N ATOM 160 CA PRO A 12 -9.684 8.008 4.212 1.00 0.00 C ATOM 161 C PRO A 12 -10.111 7.248 5.476 1.00 0.00 C ATOM 162 O PRO A 12 -9.767 6.084 5.689 1.00 0.00 O ATOM 163 CB PRO A 12 -10.888 8.382 3.342 1.00 0.00 C ATOM 164 CG PRO A 12 -10.315 8.480 1.932 1.00 0.00 C ATOM 165 CD PRO A 12 -9.305 7.337 1.872 1.00 0.00 C ATOM 0 HA PRO A 12 -9.136 8.849 4.638 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.672 7.627 3.402 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.330 9.327 3.659 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.092 8.368 1.175 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.838 9.445 1.760 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.762 6.408 1.531 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.482 7.556 1.192 1.00 0.00 H new ATOM 173 N THR A 13 -10.866 7.931 6.333 1.00 0.00 N ATOM 174 CA THR A 13 -11.248 7.350 7.631 1.00 0.00 C ATOM 175 C THR A 13 -12.107 6.084 7.482 1.00 0.00 C ATOM 176 O THR A 13 -12.646 5.788 6.416 1.00 0.00 O ATOM 177 CB THR A 13 -11.945 8.433 8.472 1.00 0.00 C ATOM 178 OG1 THR A 13 -12.151 7.947 9.792 1.00 0.00 O ATOM 179 CG2 THR A 13 -13.296 8.866 7.896 1.00 0.00 C ATOM 0 H THR A 13 -11.223 8.871 6.163 1.00 0.00 H new ATOM 0 HA THR A 13 -10.347 7.021 8.148 1.00 0.00 H new ATOM 0 HB THR A 13 -11.290 9.304 8.466 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.594 8.637 10.329 1.00 0.00 H new ATOM 0 HG21 THR A 13 -13.736 9.631 8.535 1.00 0.00 H new ATOM 0 HG22 THR A 13 -13.152 9.269 6.894 1.00 0.00 H new ATOM 0 HG23 THR A 13 -13.964 8.006 7.848 1.00 0.00 H new ATOM 187 N LEU A 14 -12.212 5.320 8.564 1.00 0.00 N ATOM 188 CA LEU A 14 -12.843 3.993 8.494 1.00 0.00 C ATOM 189 C LEU A 14 -14.288 4.016 7.973 1.00 0.00 C ATOM 190 O LEU A 14 -14.633 3.252 7.071 1.00 0.00 O ATOM 191 CB LEU A 14 -12.761 3.364 9.894 1.00 0.00 C ATOM 192 CG LEU A 14 -13.258 1.912 9.954 1.00 0.00 C ATOM 193 CD1 LEU A 14 -12.385 0.986 9.105 1.00 0.00 C ATOM 194 CD2 LEU A 14 -13.238 1.427 11.404 1.00 0.00 C ATOM 0 H LEU A 14 -11.876 5.585 9.490 1.00 0.00 H new ATOM 0 HA LEU A 14 -12.302 3.393 7.762 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -11.727 3.398 10.237 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -13.347 3.967 10.587 1.00 0.00 H new ATOM 0 HG LEU A 14 -14.273 1.886 9.558 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -12.765 -0.033 9.170 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -12.408 1.316 8.066 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.359 1.015 9.473 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.591 0.397 11.448 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.220 1.479 11.791 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -13.889 2.059 12.008 1.00 0.00 H new ATOM 206 N TYR A 15 -15.147 4.862 8.534 1.00 0.00 N ATOM 207 CA TYR A 15 -16.566 4.833 8.141 1.00 0.00 C ATOM 208 C TYR A 15 -16.877 5.850 7.032 1.00 0.00 C ATOM 209 O TYR A 15 -17.839 6.615 7.116 1.00 0.00 O ATOM 210 CB TYR A 15 -17.438 5.086 9.381 1.00 0.00 C ATOM 211 CG TYR A 15 -17.281 4.005 10.439 1.00 0.00 C ATOM 212 CD1 TYR A 15 -17.827 2.778 10.245 1.00 0.00 C ATOM 213 CD2 TYR A 15 -16.598 4.265 11.581 1.00 0.00 C ATOM 214 CE1 TYR A 15 -17.684 1.814 11.186 1.00 0.00 C ATOM 215 CE2 TYR A 15 -16.457 3.302 12.523 1.00 0.00 C ATOM 216 CZ TYR A 15 -16.999 2.076 12.325 1.00 0.00 C ATOM 217 OH TYR A 15 -16.854 1.100 13.276 1.00 0.00 O ATOM 0 H TYR A 15 -14.905 5.557 9.240 1.00 0.00 H new ATOM 0 HA TYR A 15 -16.791 3.848 7.731 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -17.177 6.052 9.813 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -18.484 5.144 9.079 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -18.376 2.570 9.339 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -16.166 5.242 11.740 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -18.116 0.837 11.028 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -15.913 3.511 13.432 1.00 0.00 H new ATOM 0 HH TYR A 15 -16.336 1.452 14.030 1.00 0.00 H new ATOM 227 N SER A 16 -16.085 5.835 5.964 1.00 0.00 N ATOM 228 CA SER A 16 -16.331 6.749 4.839 1.00 0.00 C ATOM 229 C SER A 16 -16.760 5.960 3.597 1.00 0.00 C ATOM 230 O SER A 16 -16.663 4.733 3.541 1.00 0.00 O ATOM 231 CB SER A 16 -15.052 7.548 4.568 1.00 0.00 C ATOM 232 OG SER A 16 -14.003 6.687 4.144 1.00 0.00 O ATOM 0 H SER A 16 -15.282 5.216 5.848 1.00 0.00 H new ATOM 0 HA SER A 16 -17.139 7.437 5.087 1.00 0.00 H new ATOM 0 HB2 SER A 16 -15.243 8.301 3.803 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.751 8.079 5.471 1.00 0.00 H new ATOM 0 HG SER A 16 -13.512 6.360 4.926 1.00 0.00 H new ATOM 238 N GLU A 17 -17.220 6.671 2.574 1.00 0.00 N ATOM 239 CA GLU A 17 -17.595 6.000 1.318 1.00 0.00 C ATOM 240 C GLU A 17 -16.373 5.439 0.574 1.00 0.00 C ATOM 241 O GLU A 17 -16.420 4.332 0.037 1.00 0.00 O ATOM 242 CB GLU A 17 -18.357 6.978 0.414 1.00 0.00 C ATOM 243 CG GLU A 17 -19.695 7.411 1.023 1.00 0.00 C ATOM 244 CD GLU A 17 -20.437 8.366 0.099 1.00 0.00 C ATOM 245 OE1 GLU A 17 -20.376 9.590 0.198 1.00 0.00 O ATOM 246 OE2 GLU A 17 -21.172 7.698 -0.845 1.00 0.00 O ATOM 0 H GLU A 17 -17.343 7.684 2.578 1.00 0.00 H new ATOM 0 HA GLU A 17 -18.236 5.156 1.573 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -17.740 7.859 0.234 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -18.535 6.510 -0.554 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -20.312 6.533 1.214 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -19.521 7.893 1.985 1.00 0.00 H new ATOM 254 N ALA A 18 -15.274 6.189 0.540 1.00 0.00 N ATOM 255 CA ALA A 18 -14.060 5.700 -0.129 1.00 0.00 C ATOM 256 C ALA A 18 -13.411 4.520 0.609 1.00 0.00 C ATOM 257 O ALA A 18 -13.019 3.537 -0.019 1.00 0.00 O ATOM 258 CB ALA A 18 -13.077 6.864 -0.249 1.00 0.00 C ATOM 0 H ALA A 18 -15.193 7.117 0.956 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.336 5.325 -1.115 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -12.168 6.523 -0.743 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -13.530 7.664 -0.835 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -12.831 7.237 0.745 1.00 0.00 H new ATOM 264 N ASN A 19 -13.302 4.594 1.934 1.00 0.00 N ATOM 265 CA ASN A 19 -12.749 3.464 2.699 1.00 0.00 C ATOM 266 C ASN A 19 -13.624 2.200 2.616 1.00 0.00 C ATOM 267 O ASN A 19 -13.109 1.081 2.628 1.00 0.00 O ATOM 268 CB ASN A 19 -12.553 3.902 4.154 1.00 0.00 C ATOM 269 CG ASN A 19 -11.772 2.878 4.973 1.00 0.00 C ATOM 270 OD1 ASN A 19 -12.298 1.853 5.403 1.00 0.00 O ATOM 271 ND2 ASN A 19 -10.501 3.144 5.207 1.00 0.00 N ATOM 0 H ASN A 19 -13.580 5.400 2.494 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.791 3.191 2.257 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -12.027 4.856 4.175 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -13.527 4.065 4.615 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.936 2.494 5.753 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.083 4.000 4.841 1.00 0.00 H new ATOM 278 N LEU A 20 -14.942 2.358 2.523 1.00 0.00 N ATOM 279 CA LEU A 20 -15.820 1.191 2.368 1.00 0.00 C ATOM 280 C LEU A 20 -15.611 0.483 1.019 1.00 0.00 C ATOM 281 O LEU A 20 -15.589 -0.747 0.960 1.00 0.00 O ATOM 282 CB LEU A 20 -17.270 1.668 2.541 1.00 0.00 C ATOM 283 CG LEU A 20 -18.300 0.531 2.509 1.00 0.00 C ATOM 284 CD1 LEU A 20 -18.117 -0.424 3.692 1.00 0.00 C ATOM 285 CD2 LEU A 20 -19.710 1.121 2.551 1.00 0.00 C ATOM 0 H LEU A 20 -15.421 3.258 2.551 1.00 0.00 H new ATOM 0 HA LEU A 20 -15.578 0.448 3.128 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -17.358 2.200 3.488 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.505 2.382 1.752 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.153 -0.033 1.588 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -18.863 -1.217 3.638 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -17.119 -0.861 3.656 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -18.239 0.126 4.625 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -20.443 0.314 2.528 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -19.835 1.699 3.466 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -19.859 1.770 1.688 1.00 0.00 H new ATOM 297 N ALA A 21 -15.448 1.237 -0.068 1.00 0.00 N ATOM 298 CA ALA A 21 -15.214 0.605 -1.373 1.00 0.00 C ATOM 299 C ALA A 21 -13.842 -0.080 -1.423 1.00 0.00 C ATOM 300 O ALA A 21 -13.777 -1.306 -1.497 1.00 0.00 O ATOM 301 CB ALA A 21 -15.356 1.667 -2.467 1.00 0.00 C ATOM 0 H ALA A 21 -15.472 2.257 -0.078 1.00 0.00 H new ATOM 0 HA ALA A 21 -15.955 -0.177 -1.536 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -15.184 1.210 -3.442 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -16.360 2.089 -2.436 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -14.624 2.458 -2.303 1.00 0.00 H new ATOM 307 N VAL A 22 -12.763 0.693 -1.276 1.00 0.00 N ATOM 308 CA VAL A 22 -11.402 0.137 -1.433 1.00 0.00 C ATOM 309 C VAL A 22 -11.172 -1.246 -0.789 1.00 0.00 C ATOM 310 O VAL A 22 -10.590 -2.142 -1.401 1.00 0.00 O ATOM 311 CB VAL A 22 -10.401 1.183 -0.894 1.00 0.00 C ATOM 312 CG1 VAL A 22 -10.507 1.429 0.613 1.00 0.00 C ATOM 313 CG2 VAL A 22 -8.959 0.793 -1.228 1.00 0.00 C ATOM 0 H VAL A 22 -12.795 1.688 -1.053 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.252 -0.054 -2.496 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.672 2.112 -1.397 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.771 2.176 0.912 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.508 1.789 0.853 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -10.318 0.498 1.148 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.278 1.548 -0.836 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.729 -0.172 -0.777 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.842 0.725 -2.310 1.00 0.00 H new ATOM 323 N SER A 23 -11.623 -1.411 0.451 1.00 0.00 N ATOM 324 CA SER A 23 -11.412 -2.676 1.171 1.00 0.00 C ATOM 325 C SER A 23 -12.267 -3.821 0.615 1.00 0.00 C ATOM 326 O SER A 23 -11.799 -4.954 0.504 1.00 0.00 O ATOM 327 CB SER A 23 -11.738 -2.459 2.653 1.00 0.00 C ATOM 328 OG SER A 23 -10.955 -1.397 3.182 1.00 0.00 O ATOM 0 H SER A 23 -12.130 -0.700 0.977 1.00 0.00 H new ATOM 0 HA SER A 23 -10.370 -2.967 1.040 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.798 -2.231 2.769 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.546 -3.375 3.212 1.00 0.00 H new ATOM 0 HG SER A 23 -11.455 -0.557 3.114 1.00 0.00 H new ATOM 334 N LYS A 24 -13.519 -3.539 0.266 1.00 0.00 N ATOM 335 CA LYS A 24 -14.400 -4.582 -0.278 1.00 0.00 C ATOM 336 C LYS A 24 -13.899 -5.152 -1.615 1.00 0.00 C ATOM 337 O LYS A 24 -14.007 -6.357 -1.849 1.00 0.00 O ATOM 338 CB LYS A 24 -15.809 -3.989 -0.416 1.00 0.00 C ATOM 339 CG LYS A 24 -16.871 -5.012 -0.839 1.00 0.00 C ATOM 340 CD LYS A 24 -17.089 -6.098 0.221 1.00 0.00 C ATOM 341 CE LYS A 24 -18.180 -7.090 -0.189 1.00 0.00 C ATOM 342 NZ LYS A 24 -19.496 -6.432 -0.248 1.00 0.00 N ATOM 0 H LYS A 24 -13.946 -2.616 0.346 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.409 -5.428 0.409 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -16.102 -3.547 0.536 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -15.783 -3.182 -1.148 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -17.813 -4.497 -1.027 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -16.570 -5.478 -1.777 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -16.155 -6.635 0.387 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -17.361 -5.631 1.168 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -17.940 -7.519 -1.162 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -18.213 -7.914 0.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -20.241 -7.153 -0.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -19.644 -5.873 0.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -19.533 -5.804 -1.076 1.00 0.00 H new ATOM 353 N GLU A 25 -13.340 -4.321 -2.494 1.00 0.00 N ATOM 354 CA GLU A 25 -12.788 -4.851 -3.751 1.00 0.00 C ATOM 355 C GLU A 25 -11.568 -5.734 -3.451 1.00 0.00 C ATOM 356 O GLU A 25 -11.659 -6.955 -3.569 1.00 0.00 O ATOM 357 CB GLU A 25 -12.456 -3.675 -4.682 1.00 0.00 C ATOM 358 CG GLU A 25 -11.975 -4.121 -6.068 1.00 0.00 C ATOM 359 CD GLU A 25 -13.059 -4.856 -6.846 1.00 0.00 C ATOM 360 OE1 GLU A 25 -13.951 -4.286 -7.471 1.00 0.00 O ATOM 361 OE2 GLU A 25 -12.918 -6.216 -6.762 1.00 0.00 O ATOM 0 H GLU A 25 -13.256 -3.312 -2.372 1.00 0.00 H new ATOM 0 HA GLU A 25 -13.517 -5.482 -4.259 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -13.341 -3.048 -4.795 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -11.686 -3.058 -4.218 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -11.651 -3.249 -6.636 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -11.106 -4.770 -5.957 1.00 0.00 H new ATOM 369 N CYS A 26 -10.506 -5.140 -2.901 1.00 0.00 N ATOM 370 CA CYS A 26 -9.292 -5.914 -2.572 1.00 0.00 C ATOM 371 C CYS A 26 -9.543 -7.271 -1.884 1.00 0.00 C ATOM 372 O CYS A 26 -8.872 -8.263 -2.166 1.00 0.00 O ATOM 373 CB CYS A 26 -8.470 -5.045 -1.617 1.00 0.00 C ATOM 374 SG CYS A 26 -7.997 -3.508 -2.431 1.00 0.00 S ATOM 0 H CYS A 26 -10.454 -4.147 -2.675 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.795 -6.149 -3.513 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -9.050 -4.827 -0.720 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.579 -5.585 -1.297 1.00 0.00 H new ATOM 379 N ARG A 27 -10.507 -7.300 -0.966 1.00 0.00 N ATOM 380 CA ARG A 27 -10.858 -8.536 -0.248 1.00 0.00 C ATOM 381 C ARG A 27 -11.251 -9.692 -1.179 1.00 0.00 C ATOM 382 O ARG A 27 -10.797 -10.822 -1.000 1.00 0.00 O ATOM 383 CB ARG A 27 -12.024 -8.179 0.683 1.00 0.00 C ATOM 384 CG ARG A 27 -12.399 -9.300 1.659 1.00 0.00 C ATOM 385 CD ARG A 27 -13.715 -8.992 2.380 1.00 0.00 C ATOM 386 NE ARG A 27 -13.626 -7.730 3.128 1.00 0.00 N ATOM 387 CZ ARG A 27 -14.715 -7.144 3.614 1.00 0.00 C ATOM 388 NH1 ARG A 27 -15.916 -7.675 3.465 1.00 0.00 N ATOM 389 NH2 ARG A 27 -14.593 -6.002 4.259 1.00 0.00 N ATOM 0 H ARG A 27 -11.061 -6.487 -0.698 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.986 -8.894 0.299 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -11.763 -7.286 1.252 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.896 -7.928 0.079 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -12.490 -10.241 1.117 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -11.602 -9.429 2.391 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -14.526 -8.931 1.654 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -13.959 -9.806 3.062 1.00 0.00 H new ATOM 0 HE ARG A 27 -12.714 -7.297 3.276 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -16.025 -8.558 2.966 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -16.734 -7.202 3.849 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.672 -5.580 4.379 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -15.419 -5.540 4.638 1.00 0.00 H new ATOM 402 N ASP A 28 -12.108 -9.429 -2.162 1.00 0.00 N ATOM 403 CA ASP A 28 -12.547 -10.495 -3.072 1.00 0.00 C ATOM 404 C ASP A 28 -11.388 -10.982 -3.955 1.00 0.00 C ATOM 405 O ASP A 28 -11.031 -12.160 -3.922 1.00 0.00 O ATOM 406 CB ASP A 28 -13.738 -9.962 -3.882 1.00 0.00 C ATOM 407 CG ASP A 28 -14.421 -11.023 -4.738 1.00 0.00 C ATOM 408 OD1 ASP A 28 -14.845 -10.803 -5.871 1.00 0.00 O ATOM 409 OD2 ASP A 28 -14.518 -12.229 -4.096 1.00 0.00 O ATOM 0 H ASP A 28 -12.508 -8.510 -2.351 1.00 0.00 H new ATOM 0 HA ASP A 28 -12.870 -11.373 -2.512 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -14.470 -9.534 -3.197 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -13.395 -9.153 -4.527 1.00 0.00 H new ATOM 415 N GLN A 29 -10.775 -10.084 -4.721 1.00 0.00 N ATOM 416 CA GLN A 29 -9.576 -10.462 -5.485 1.00 0.00 C ATOM 417 C GLN A 29 -8.333 -10.053 -4.687 1.00 0.00 C ATOM 418 O GLN A 29 -7.727 -9.008 -4.924 1.00 0.00 O ATOM 419 CB GLN A 29 -9.579 -9.776 -6.859 1.00 0.00 C ATOM 420 CG GLN A 29 -10.435 -10.496 -7.911 1.00 0.00 C ATOM 421 CD GLN A 29 -11.920 -10.551 -7.574 1.00 0.00 C ATOM 422 OE1 GLN A 29 -12.452 -11.590 -7.189 1.00 0.00 O ATOM 423 NE2 GLN A 29 -12.613 -9.439 -7.727 1.00 0.00 N ATOM 0 H GLN A 29 -11.073 -9.115 -4.833 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.569 -11.540 -5.646 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.944 -8.755 -6.744 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.554 -9.709 -7.223 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.310 -9.995 -8.871 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.063 -11.513 -8.032 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.149 -8.589 -8.048 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -13.613 -9.429 -7.524 1.00 0.00 H new ATOM 432 N GLY A 30 -7.949 -10.895 -3.736 1.00 0.00 N ATOM 433 CA GLY A 30 -6.754 -10.607 -2.932 1.00 0.00 C ATOM 434 C GLY A 30 -6.917 -10.996 -1.461 1.00 0.00 C ATOM 435 O GLY A 30 -6.449 -10.286 -0.572 1.00 0.00 O ATOM 0 H GLY A 30 -8.429 -11.764 -3.501 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.902 -11.142 -3.352 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.526 -9.543 -2.998 1.00 0.00 H new ATOM 439 N LYS A 31 -7.547 -12.135 -1.194 1.00 0.00 N ATOM 440 CA LYS A 31 -7.708 -12.589 0.194 1.00 0.00 C ATOM 441 C LYS A 31 -6.477 -13.407 0.602 1.00 0.00 C ATOM 442 O LYS A 31 -6.475 -14.638 0.546 1.00 0.00 O ATOM 443 CB LYS A 31 -8.997 -13.422 0.269 1.00 0.00 C ATOM 444 CG LYS A 31 -9.390 -13.830 1.693 1.00 0.00 C ATOM 445 CD LYS A 31 -9.820 -12.627 2.540 1.00 0.00 C ATOM 446 CE LYS A 31 -10.321 -13.046 3.925 1.00 0.00 C ATOM 447 NZ LYS A 31 -11.562 -13.832 3.819 1.00 0.00 N ATOM 0 H LYS A 31 -7.949 -12.753 -1.899 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.789 -11.749 0.884 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.813 -12.851 -0.173 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.873 -14.321 -0.335 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.205 -14.553 1.651 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.547 -14.328 2.173 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.978 -11.943 2.651 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.607 -12.081 2.020 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -9.555 -13.634 4.431 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -10.498 -12.160 4.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -12.018 -13.888 4.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.207 -13.373 3.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -11.338 -14.791 3.485 1.00 0.00 H new ATOM 458 N LEU A 32 -5.410 -12.715 0.987 1.00 0.00 N ATOM 459 CA LEU A 32 -4.142 -13.406 1.273 1.00 0.00 C ATOM 460 C LEU A 32 -3.480 -12.827 2.528 1.00 0.00 C ATOM 461 O LEU A 32 -3.198 -13.554 3.481 1.00 0.00 O ATOM 462 CB LEU A 32 -3.186 -13.281 0.074 1.00 0.00 C ATOM 463 CG LEU A 32 -3.663 -14.004 -1.194 1.00 0.00 C ATOM 464 CD1 LEU A 32 -2.742 -13.647 -2.360 1.00 0.00 C ATOM 465 CD2 LEU A 32 -3.663 -15.523 -1.001 1.00 0.00 C ATOM 0 H LEU A 32 -5.388 -11.702 1.108 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.360 -14.459 1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.046 -12.225 -0.155 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.211 -13.677 0.359 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.683 -13.683 -1.405 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.080 -14.160 -3.261 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.765 -12.570 -2.525 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.723 -13.956 -2.127 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.006 -16.006 -1.916 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.653 -15.860 -0.769 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.331 -15.786 -0.180 1.00 0.00 H new ATOM 477 N GLY A 33 -3.188 -11.530 2.523 1.00 0.00 N ATOM 478 CA GLY A 33 -2.413 -10.941 3.621 1.00 0.00 C ATOM 479 C GLY A 33 -1.382 -9.961 3.068 1.00 0.00 C ATOM 480 O GLY A 33 -1.496 -8.748 3.247 1.00 0.00 O ATOM 0 H GLY A 33 -3.466 -10.876 1.792 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.080 -10.427 4.313 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.912 -11.727 4.186 1.00 0.00 H new ATOM 484 N ASP A 34 -0.379 -10.488 2.375 1.00 0.00 N ATOM 485 CA ASP A 34 0.603 -9.615 1.714 1.00 0.00 C ATOM 486 C ASP A 34 0.113 -9.302 0.298 1.00 0.00 C ATOM 487 O ASP A 34 0.549 -9.884 -0.696 1.00 0.00 O ATOM 488 CB ASP A 34 1.974 -10.300 1.677 1.00 0.00 C ATOM 489 CG ASP A 34 2.562 -10.492 3.070 1.00 0.00 C ATOM 490 OD1 ASP A 34 3.028 -9.572 3.740 1.00 0.00 O ATOM 491 OD2 ASP A 34 2.508 -11.799 3.476 1.00 0.00 O ATOM 0 H ASP A 34 -0.220 -11.488 2.253 1.00 0.00 H new ATOM 0 HA ASP A 34 0.707 -8.684 2.271 1.00 0.00 H new ATOM 0 HB2 ASP A 34 1.880 -11.270 1.188 1.00 0.00 H new ATOM 0 HB3 ASP A 34 2.659 -9.704 1.075 1.00 0.00 H new ATOM 497 N ASP A 35 -0.828 -8.373 0.224 1.00 0.00 N ATOM 498 CA ASP A 35 -1.430 -8.006 -1.064 1.00 0.00 C ATOM 499 C ASP A 35 -2.093 -6.637 -0.891 1.00 0.00 C ATOM 500 O ASP A 35 -1.739 -5.671 -1.567 1.00 0.00 O ATOM 501 CB ASP A 35 -2.446 -9.080 -1.483 1.00 0.00 C ATOM 502 CG ASP A 35 -3.002 -8.832 -2.879 1.00 0.00 C ATOM 503 OD1 ASP A 35 -4.072 -8.264 -3.091 1.00 0.00 O ATOM 504 OD2 ASP A 35 -2.173 -9.317 -3.855 1.00 0.00 O ATOM 0 H ASP A 35 -1.193 -7.860 1.027 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.679 -7.946 -1.852 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.970 -10.060 -1.452 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.266 -9.101 -0.766 1.00 0.00 H new ATOM 510 N PHE A 36 -3.008 -6.570 0.076 1.00 0.00 N ATOM 511 CA PHE A 36 -3.831 -5.368 0.303 1.00 0.00 C ATOM 512 C PHE A 36 -3.132 -4.012 0.136 1.00 0.00 C ATOM 513 O PHE A 36 -3.721 -3.071 -0.391 1.00 0.00 O ATOM 514 CB PHE A 36 -4.379 -5.460 1.735 1.00 0.00 C ATOM 515 CG PHE A 36 -5.300 -6.657 1.905 1.00 0.00 C ATOM 516 CD1 PHE A 36 -6.561 -6.612 1.408 1.00 0.00 C ATOM 517 CD2 PHE A 36 -4.848 -7.789 2.499 1.00 0.00 C ATOM 518 CE1 PHE A 36 -7.359 -7.703 1.484 1.00 0.00 C ATOM 519 CE2 PHE A 36 -5.648 -8.880 2.577 1.00 0.00 C ATOM 520 CZ PHE A 36 -6.899 -8.839 2.061 1.00 0.00 C ATOM 0 H PHE A 36 -3.203 -7.335 0.721 1.00 0.00 H new ATOM 0 HA PHE A 36 -4.594 -5.378 -0.475 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.550 -5.535 2.438 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -4.921 -4.546 1.977 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.929 -5.705 0.951 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.850 -7.821 2.910 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -8.362 -7.668 1.085 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.288 -9.781 3.050 1.00 0.00 H new ATOM 0 HZ PHE A 36 -7.531 -9.713 2.109 1.00 0.00 H new ATOM 530 N HIS A 37 -1.892 -3.889 0.603 1.00 0.00 N ATOM 531 CA HIS A 37 -1.194 -2.597 0.532 1.00 0.00 C ATOM 532 C HIS A 37 -1.076 -2.057 -0.904 1.00 0.00 C ATOM 533 O HIS A 37 -1.381 -0.892 -1.159 1.00 0.00 O ATOM 534 CB HIS A 37 0.180 -2.753 1.197 1.00 0.00 C ATOM 535 CG HIS A 37 0.871 -1.415 1.372 1.00 0.00 C ATOM 536 ND1 HIS A 37 0.477 -0.457 2.296 1.00 0.00 N ATOM 537 CD2 HIS A 37 1.960 -0.968 0.610 1.00 0.00 C ATOM 538 CE1 HIS A 37 1.400 0.513 1.993 1.00 0.00 C ATOM 539 NE2 HIS A 37 2.326 0.303 1.006 1.00 0.00 N ATOM 0 H HIS A 37 -1.355 -4.646 1.026 1.00 0.00 H new ATOM 0 HA HIS A 37 -1.783 -1.852 1.067 1.00 0.00 H new ATOM 0 HB2 HIS A 37 0.062 -3.232 2.169 1.00 0.00 H new ATOM 0 HB3 HIS A 37 0.805 -3.410 0.592 1.00 0.00 H new ATOM 0 HD2 HIS A 37 2.442 -1.535 -0.172 1.00 0.00 H new ATOM 0 HE1 HIS A 37 1.396 1.447 2.536 1.00 0.00 H new ATOM 0 HE2 HIS A 37 3.071 0.910 0.663 1.00 0.00 H new ATOM 547 N ARG A 38 -0.655 -2.891 -1.850 1.00 0.00 N ATOM 548 CA ARG A 38 -0.593 -2.450 -3.253 1.00 0.00 C ATOM 549 C ARG A 38 -1.992 -2.206 -3.846 1.00 0.00 C ATOM 550 O ARG A 38 -2.207 -1.227 -4.561 1.00 0.00 O ATOM 551 CB ARG A 38 0.182 -3.504 -4.054 1.00 0.00 C ATOM 552 CG ARG A 38 0.404 -3.122 -5.525 1.00 0.00 C ATOM 553 CD ARG A 38 1.219 -1.838 -5.708 1.00 0.00 C ATOM 554 NE ARG A 38 2.566 -1.989 -5.143 1.00 0.00 N ATOM 555 CZ ARG A 38 3.418 -0.969 -5.131 1.00 0.00 C ATOM 556 NH1 ARG A 38 3.094 0.213 -5.625 1.00 0.00 N ATOM 557 NH2 ARG A 38 4.617 -1.142 -4.613 1.00 0.00 N ATOM 0 H ARG A 38 -0.357 -3.853 -1.685 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.077 -1.491 -3.306 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.150 -3.668 -3.580 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.358 -4.450 -4.011 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.914 -3.941 -6.032 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.564 -3.000 -6.010 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.290 -1.595 -6.768 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.708 -1.006 -5.224 1.00 0.00 H new ATOM 0 HE ARG A 38 2.851 -2.888 -4.755 1.00 0.00 H new ATOM 0 HH11 ARG A 38 2.169 0.361 -6.029 1.00 0.00 H new ATOM 0 HH12 ARG A 38 3.769 0.978 -5.602 1.00 0.00 H new ATOM 0 HH21 ARG A 38 4.880 -2.049 -4.228 1.00 0.00 H new ATOM 0 HH22 ARG A 38 5.282 -0.369 -4.597 1.00 0.00 H new ATOM 570 N CYS A 39 -2.948 -3.081 -3.544 1.00 0.00 N ATOM 571 CA CYS A 39 -4.328 -2.883 -4.013 1.00 0.00 C ATOM 572 C CYS A 39 -4.946 -1.566 -3.520 1.00 0.00 C ATOM 573 O CYS A 39 -5.578 -0.838 -4.286 1.00 0.00 O ATOM 574 CB CYS A 39 -5.151 -4.078 -3.522 1.00 0.00 C ATOM 575 SG CYS A 39 -6.871 -3.923 -4.033 1.00 0.00 S ATOM 0 H CYS A 39 -2.803 -3.923 -2.986 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.326 -2.818 -5.101 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.731 -5.002 -3.919 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.094 -4.143 -2.435 1.00 0.00 H new ATOM 580 N CYS A 40 -4.779 -1.261 -2.237 1.00 0.00 N ATOM 581 CA CYS A 40 -5.427 -0.078 -1.661 1.00 0.00 C ATOM 582 C CYS A 40 -4.720 1.233 -2.026 1.00 0.00 C ATOM 583 O CYS A 40 -5.377 2.231 -2.315 1.00 0.00 O ATOM 584 CB CYS A 40 -5.486 -0.264 -0.145 1.00 0.00 C ATOM 585 SG CYS A 40 -6.136 -1.904 0.218 1.00 0.00 S ATOM 0 H CYS A 40 -4.213 -1.802 -1.583 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.430 0.007 -2.080 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.492 -0.148 0.288 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.120 0.500 0.304 1.00 0.00 H new ATOM 590 N GLU A 41 -3.389 1.252 -2.022 1.00 0.00 N ATOM 591 CA GLU A 41 -2.663 2.481 -2.388 1.00 0.00 C ATOM 592 C GLU A 41 -2.812 2.853 -3.871 1.00 0.00 C ATOM 593 O GLU A 41 -2.765 4.033 -4.222 1.00 0.00 O ATOM 594 CB GLU A 41 -1.175 2.317 -2.047 1.00 0.00 C ATOM 595 CG GLU A 41 -0.906 2.258 -0.538 1.00 0.00 C ATOM 596 CD GLU A 41 -1.230 3.574 0.156 1.00 0.00 C ATOM 597 OE1 GLU A 41 -2.163 3.715 0.944 1.00 0.00 O ATOM 598 OE2 GLU A 41 -0.360 4.570 -0.201 1.00 0.00 O ATOM 0 H GLU A 41 -2.798 0.457 -1.778 1.00 0.00 H new ATOM 0 HA GLU A 41 -3.105 3.294 -1.812 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.800 1.406 -2.513 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.616 3.148 -2.477 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.502 1.460 -0.095 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.141 2.007 -0.367 1.00 0.00 H new ATOM 606 N GLU A 42 -2.988 1.874 -4.754 1.00 0.00 N ATOM 607 CA GLU A 42 -3.170 2.185 -6.179 1.00 0.00 C ATOM 608 C GLU A 42 -4.517 2.877 -6.446 1.00 0.00 C ATOM 609 O GLU A 42 -4.570 3.900 -7.130 1.00 0.00 O ATOM 610 CB GLU A 42 -3.033 0.881 -6.975 1.00 0.00 C ATOM 611 CG GLU A 42 -3.045 1.117 -8.488 1.00 0.00 C ATOM 612 CD GLU A 42 -2.874 -0.190 -9.248 1.00 0.00 C ATOM 613 OE1 GLU A 42 -1.781 -0.638 -9.589 1.00 0.00 O ATOM 614 OE2 GLU A 42 -4.074 -0.798 -9.500 1.00 0.00 O ATOM 0 H GLU A 42 -3.009 0.881 -4.522 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.404 2.892 -6.499 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.105 0.383 -6.695 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.848 0.208 -6.708 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.983 1.590 -8.778 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.244 1.806 -8.758 1.00 0.00 H new ATOM 622 N GLN A 43 -5.608 2.329 -5.919 1.00 0.00 N ATOM 623 CA GLN A 43 -6.929 2.930 -6.156 1.00 0.00 C ATOM 624 C GLN A 43 -7.187 4.091 -5.184 1.00 0.00 C ATOM 625 O GLN A 43 -7.460 5.216 -5.605 1.00 0.00 O ATOM 626 CB GLN A 43 -7.978 1.811 -6.047 1.00 0.00 C ATOM 627 CG GLN A 43 -9.379 2.213 -6.533 1.00 0.00 C ATOM 628 CD GLN A 43 -10.129 3.128 -5.570 1.00 0.00 C ATOM 629 OE1 GLN A 43 -10.291 4.324 -5.806 1.00 0.00 O ATOM 630 NE2 GLN A 43 -10.614 2.574 -4.475 1.00 0.00 N ATOM 0 H GLN A 43 -5.613 1.491 -5.338 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.984 3.368 -7.152 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.638 0.952 -6.625 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -8.044 1.490 -5.007 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -9.289 2.713 -7.497 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -9.969 1.311 -6.695 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -10.468 1.580 -4.299 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.135 3.140 -3.805 1.00 0.00 H new ATOM 639 N CYS A 44 -7.119 3.825 -3.884 1.00 0.00 N ATOM 640 CA CYS A 44 -7.420 4.865 -2.893 1.00 0.00 C ATOM 641 C CYS A 44 -6.187 5.719 -2.590 1.00 0.00 C ATOM 642 O CYS A 44 -5.048 5.253 -2.616 1.00 0.00 O ATOM 643 CB CYS A 44 -7.909 4.170 -1.623 1.00 0.00 C ATOM 644 SG CYS A 44 -8.421 5.375 -0.391 1.00 0.00 S ATOM 0 H CYS A 44 -6.864 2.919 -3.492 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.185 5.535 -3.285 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.744 3.511 -1.862 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.115 3.544 -1.217 1.00 0.00 H new