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 -88:sc= 1.02 USER MOD Single : A 7 GLN : amide:sc= -0.0408 X(o=-0.041,f=0) 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 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0.712 K(o=0.71,f=-1.9!) USER MOD Single : A 23 SER OG : rot -25:sc= 0.412 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.0584 X(o=-0.058,f=-0.058) USER MOD Single : A 31 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.366) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 4 -13.669 -6.300 7.030 1.00 0.00 N ATOM 47 CA LEU A 4 -12.236 -6.245 6.687 1.00 0.00 C ATOM 48 C LEU A 4 -12.023 -4.845 6.098 1.00 0.00 C ATOM 49 O LEU A 4 -12.610 -4.484 5.077 1.00 0.00 O ATOM 50 CB LEU A 4 -11.721 -7.368 5.765 1.00 0.00 C ATOM 51 CG LEU A 4 -10.232 -7.258 5.408 1.00 0.00 C ATOM 52 CD1 LEU A 4 -9.688 -8.650 5.088 1.00 0.00 C ATOM 53 CD2 LEU A 4 -10.000 -6.361 4.191 1.00 0.00 C ATOM 0 HA LEU A 4 -11.640 -6.421 7.583 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.897 -8.329 6.249 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.305 -7.363 4.845 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.720 -6.819 6.264 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.631 -8.578 4.834 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.809 -9.297 5.957 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.236 -9.070 4.245 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.933 -6.311 3.974 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.527 -6.772 3.330 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.375 -5.359 4.401 1.00 0.00 H new ATOM 65 N TYR A 5 -11.174 -4.052 6.745 1.00 0.00 N ATOM 66 CA TYR A 5 -10.871 -2.704 6.235 1.00 0.00 C ATOM 67 C TYR A 5 -9.552 -2.731 5.452 1.00 0.00 C ATOM 68 O TYR A 5 -8.852 -3.743 5.405 1.00 0.00 O ATOM 69 CB TYR A 5 -10.770 -1.724 7.413 1.00 0.00 C ATOM 70 CG TYR A 5 -12.076 -1.564 8.173 1.00 0.00 C ATOM 71 CD1 TYR A 5 -13.010 -0.681 7.739 1.00 0.00 C ATOM 72 CD2 TYR A 5 -12.304 -2.286 9.298 1.00 0.00 C ATOM 73 CE1 TYR A 5 -14.168 -0.525 8.425 1.00 0.00 C ATOM 74 CE2 TYR A 5 -13.465 -2.134 9.981 1.00 0.00 C ATOM 75 CZ TYR A 5 -14.397 -1.254 9.544 1.00 0.00 C ATOM 76 OH TYR A 5 -15.571 -1.102 10.233 1.00 0.00 O ATOM 0 H TYR A 5 -10.689 -4.305 7.606 1.00 0.00 H new ATOM 0 HA TYR A 5 -11.668 -2.378 5.567 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -9.998 -2.070 8.100 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -10.452 -0.750 7.041 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -12.830 -0.102 6.845 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -11.559 -2.984 9.651 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -14.909 0.181 8.080 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -13.647 -2.715 10.873 1.00 0.00 H new ATOM 0 HH TYR A 5 -15.472 -0.385 10.894 1.00 0.00 H new ATOM 86 N CYS A 6 -9.222 -1.624 4.792 1.00 0.00 N ATOM 87 CA CYS A 6 -7.877 -1.510 4.211 1.00 0.00 C ATOM 88 C CYS A 6 -7.121 -0.381 4.913 1.00 0.00 C ATOM 89 O CYS A 6 -7.491 0.790 4.820 1.00 0.00 O ATOM 90 CB CYS A 6 -7.959 -1.281 2.700 1.00 0.00 C ATOM 91 SG CYS A 6 -6.420 -1.837 1.956 1.00 0.00 S ATOM 0 H CYS A 6 -9.834 -0.821 4.647 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.332 -2.441 4.364 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.803 -1.828 2.279 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.124 -0.225 2.485 1.00 0.00 H new ATOM 96 N GLN A 7 -6.058 -0.731 5.629 1.00 0.00 N ATOM 97 CA GLN A 7 -5.319 0.283 6.392 1.00 0.00 C ATOM 98 C GLN A 7 -4.051 0.703 5.637 1.00 0.00 C ATOM 99 O GLN A 7 -2.932 0.335 5.997 1.00 0.00 O ATOM 100 CB GLN A 7 -5.007 -0.296 7.779 1.00 0.00 C ATOM 101 CG GLN A 7 -4.417 0.755 8.726 1.00 0.00 C ATOM 102 CD GLN A 7 -4.123 0.161 10.098 1.00 0.00 C ATOM 103 OE1 GLN A 7 -3.069 -0.425 10.337 1.00 0.00 O ATOM 104 NE2 GLN A 7 -5.053 0.304 11.023 1.00 0.00 N ATOM 0 H GLN A 7 -5.692 -1.680 5.701 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.917 1.186 6.515 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.919 -0.703 8.214 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.306 -1.124 7.676 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.500 1.159 8.298 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.114 1.587 8.829 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.920 0.794 10.803 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.905 -0.075 11.958 1.00 0.00 H new ATOM 113 N ALA A 8 -4.230 1.510 4.597 1.00 0.00 N ATOM 114 CA ALA A 8 -3.074 2.100 3.908 1.00 0.00 C ATOM 115 C ALA A 8 -2.982 3.591 4.248 1.00 0.00 C ATOM 116 O ALA A 8 -3.976 4.240 4.578 1.00 0.00 O ATOM 117 CB ALA A 8 -3.231 1.887 2.401 1.00 0.00 C ATOM 0 H ALA A 8 -5.139 1.770 4.215 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.152 1.619 4.235 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.377 2.322 1.881 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.280 0.819 2.188 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.147 2.368 2.059 1.00 0.00 H new ATOM 123 N ILE A 9 -1.775 4.146 4.179 1.00 0.00 N ATOM 124 CA ILE A 9 -1.583 5.547 4.591 1.00 0.00 C ATOM 125 C ILE A 9 -2.271 6.551 3.649 1.00 0.00 C ATOM 126 O ILE A 9 -2.864 7.526 4.112 1.00 0.00 O ATOM 127 CB ILE A 9 -0.081 5.832 4.802 1.00 0.00 C ATOM 128 CG1 ILE A 9 0.171 7.227 5.395 1.00 0.00 C ATOM 129 CG2 ILE A 9 0.731 5.693 3.510 1.00 0.00 C ATOM 130 CD1 ILE A 9 -0.431 7.388 6.792 1.00 0.00 C ATOM 0 H ILE A 9 -0.934 3.670 3.853 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.085 5.692 5.548 1.00 0.00 H new ATOM 0 HB ILE A 9 0.253 5.076 5.512 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.245 7.409 5.442 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.252 7.982 4.732 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.780 5.904 3.715 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.634 4.677 3.127 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.357 6.398 2.768 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.224 8.391 7.164 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.509 7.234 6.744 1.00 0.00 H new ATOM 0 HD13 ILE A 9 0.010 6.653 7.465 1.00 0.00 H new ATOM 142 N GLY A 10 -2.228 6.324 2.340 1.00 0.00 N ATOM 143 CA GLY A 10 -2.953 7.211 1.416 1.00 0.00 C ATOM 144 C GLY A 10 -4.369 6.725 1.087 1.00 0.00 C ATOM 145 O GLY A 10 -4.860 6.931 -0.023 1.00 0.00 O ATOM 0 H GLY A 10 -1.717 5.560 1.898 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.012 8.208 1.853 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.384 7.302 0.491 1.00 0.00 H new ATOM 149 N CYS A 11 -5.020 6.053 2.032 1.00 0.00 N ATOM 150 CA CYS A 11 -6.448 5.745 1.880 1.00 0.00 C ATOM 151 C CYS A 11 -7.211 6.449 3.019 1.00 0.00 C ATOM 152 O CYS A 11 -6.637 6.685 4.084 1.00 0.00 O ATOM 153 CB CYS A 11 -6.586 4.217 1.880 1.00 0.00 C ATOM 154 SG CYS A 11 -8.020 3.683 0.932 1.00 0.00 S ATOM 0 H CYS A 11 -4.597 5.715 2.896 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.877 6.110 0.947 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.685 3.769 1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.673 3.859 2.906 1.00 0.00 H new ATOM 159 N PRO A 12 -8.487 6.820 2.860 1.00 0.00 N ATOM 160 CA PRO A 12 -9.195 7.601 3.884 1.00 0.00 C ATOM 161 C PRO A 12 -9.510 6.785 5.145 1.00 0.00 C ATOM 162 O PRO A 12 -9.091 5.637 5.300 1.00 0.00 O ATOM 163 CB PRO A 12 -10.451 8.048 3.124 1.00 0.00 C ATOM 164 CG PRO A 12 -10.649 7.008 2.024 1.00 0.00 C ATOM 165 CD PRO A 12 -9.232 6.611 1.620 1.00 0.00 C ATOM 0 HA PRO A 12 -8.612 8.431 4.282 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.316 8.090 3.785 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.322 9.045 2.704 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.215 6.149 2.386 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.202 7.422 1.181 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.180 5.576 1.283 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.852 7.230 0.807 1.00 0.00 H new ATOM 173 N THR A 13 -10.232 7.406 6.073 1.00 0.00 N ATOM 174 CA THR A 13 -10.479 6.777 7.380 1.00 0.00 C ATOM 175 C THR A 13 -11.194 5.425 7.257 1.00 0.00 C ATOM 176 O THR A 13 -11.981 5.189 6.340 1.00 0.00 O ATOM 177 CB THR A 13 -11.271 7.753 8.268 1.00 0.00 C ATOM 178 OG1 THR A 13 -11.367 7.218 9.581 1.00 0.00 O ATOM 179 CG2 THR A 13 -12.686 8.022 7.747 1.00 0.00 C ATOM 0 H THR A 13 -10.653 8.328 5.955 1.00 0.00 H new ATOM 0 HA THR A 13 -9.516 6.563 7.844 1.00 0.00 H new ATOM 0 HB THR A 13 -10.731 8.700 8.260 1.00 0.00 H new ATOM 0 HG1 THR A 13 -11.869 7.837 10.151 1.00 0.00 H new ATOM 0 HG21 THR A 13 -13.194 8.717 8.416 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.630 8.455 6.748 1.00 0.00 H new ATOM 0 HG23 THR A 13 -13.243 7.086 7.706 1.00 0.00 H new ATOM 187 N LEU A 14 -10.907 4.531 8.197 1.00 0.00 N ATOM 188 CA LEU A 14 -11.459 3.167 8.132 1.00 0.00 C ATOM 189 C LEU A 14 -12.992 3.150 8.133 1.00 0.00 C ATOM 190 O LEU A 14 -13.612 2.462 7.321 1.00 0.00 O ATOM 191 CB LEU A 14 -10.928 2.335 9.310 1.00 0.00 C ATOM 192 CG LEU A 14 -9.395 2.277 9.404 1.00 0.00 C ATOM 193 CD1 LEU A 14 -8.993 1.503 10.659 1.00 0.00 C ATOM 194 CD2 LEU A 14 -8.775 1.605 8.177 1.00 0.00 C ATOM 0 H LEU A 14 -10.308 4.713 9.002 1.00 0.00 H new ATOM 0 HA LEU A 14 -11.133 2.732 7.187 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -11.322 2.749 10.238 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.314 1.319 9.225 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.024 3.301 9.451 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.906 1.461 10.728 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.393 2.005 11.540 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.393 0.490 10.606 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.690 1.584 8.283 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.151 0.585 8.092 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.041 2.166 7.281 1.00 0.00 H new ATOM 206 N TYR A 15 -13.614 3.904 9.033 1.00 0.00 N ATOM 207 CA TYR A 15 -15.080 3.952 9.066 1.00 0.00 C ATOM 208 C TYR A 15 -15.577 4.997 8.064 1.00 0.00 C ATOM 209 O TYR A 15 -15.497 6.199 8.317 1.00 0.00 O ATOM 210 CB TYR A 15 -15.557 4.288 10.486 1.00 0.00 C ATOM 211 CG TYR A 15 -15.213 3.195 11.484 1.00 0.00 C ATOM 212 CD1 TYR A 15 -16.022 2.113 11.612 1.00 0.00 C ATOM 213 CD2 TYR A 15 -14.095 3.294 12.247 1.00 0.00 C ATOM 214 CE1 TYR A 15 -15.712 1.133 12.495 1.00 0.00 C ATOM 215 CE2 TYR A 15 -13.785 2.312 13.128 1.00 0.00 C ATOM 216 CZ TYR A 15 -14.592 1.232 13.251 1.00 0.00 C ATOM 217 OH TYR A 15 -14.275 0.239 14.140 1.00 0.00 O ATOM 0 H TYR A 15 -13.146 4.478 9.734 1.00 0.00 H new ATOM 0 HA TYR A 15 -15.487 2.980 8.789 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -15.103 5.226 10.807 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -16.636 4.442 10.477 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -16.914 2.033 11.009 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -13.452 4.156 12.152 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -16.358 0.273 12.596 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -12.893 2.391 13.732 1.00 0.00 H new ATOM 0 HH TYR A 15 -13.440 0.466 14.600 1.00 0.00 H new ATOM 227 N SER A 16 -15.928 4.517 6.872 1.00 0.00 N ATOM 228 CA SER A 16 -16.694 5.352 5.927 1.00 0.00 C ATOM 229 C SER A 16 -16.720 4.630 4.572 1.00 0.00 C ATOM 230 O SER A 16 -15.940 3.716 4.300 1.00 0.00 O ATOM 231 CB SER A 16 -16.221 6.806 5.765 1.00 0.00 C ATOM 232 OG SER A 16 -14.837 6.845 5.445 1.00 0.00 O ATOM 0 H SER A 16 -15.705 3.580 6.536 1.00 0.00 H new ATOM 0 HA SER A 16 -17.691 5.463 6.354 1.00 0.00 H new ATOM 0 HB2 SER A 16 -16.796 7.297 4.980 1.00 0.00 H new ATOM 0 HB3 SER A 16 -16.403 7.359 6.686 1.00 0.00 H new ATOM 0 HG SER A 16 -14.551 7.777 5.343 1.00 0.00 H new ATOM 238 N GLU A 17 -17.652 5.039 3.716 1.00 0.00 N ATOM 239 CA GLU A 17 -17.879 4.322 2.449 1.00 0.00 C ATOM 240 C GLU A 17 -16.667 4.307 1.507 1.00 0.00 C ATOM 241 O GLU A 17 -16.467 3.338 0.774 1.00 0.00 O ATOM 242 CB GLU A 17 -19.078 4.947 1.720 1.00 0.00 C ATOM 243 CG GLU A 17 -20.394 4.834 2.501 1.00 0.00 C ATOM 244 CD GLU A 17 -20.834 3.388 2.690 1.00 0.00 C ATOM 245 OE1 GLU A 17 -20.637 2.748 3.722 1.00 0.00 O ATOM 246 OE2 GLU A 17 -21.469 2.895 1.581 1.00 0.00 O ATOM 0 H GLU A 17 -18.256 5.847 3.865 1.00 0.00 H new ATOM 0 HA GLU A 17 -18.071 3.283 2.717 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -18.868 5.999 1.527 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -19.197 4.463 0.751 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -20.276 5.306 3.477 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -21.175 5.383 1.974 1.00 0.00 H new ATOM 254 N ALA A 18 -15.854 5.360 1.506 1.00 0.00 N ATOM 255 CA ALA A 18 -14.673 5.383 0.631 1.00 0.00 C ATOM 256 C ALA A 18 -13.676 4.261 0.957 1.00 0.00 C ATOM 257 O ALA A 18 -13.232 3.541 0.062 1.00 0.00 O ATOM 258 CB ALA A 18 -14.010 6.756 0.744 1.00 0.00 C ATOM 0 H ALA A 18 -15.981 6.191 2.083 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.998 5.206 -0.394 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.131 6.790 0.100 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -14.716 7.527 0.435 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.710 6.931 1.777 1.00 0.00 H new ATOM 264 N ASN A 19 -13.334 4.083 2.231 1.00 0.00 N ATOM 265 CA ASN A 19 -12.441 2.978 2.612 1.00 0.00 C ATOM 266 C ASN A 19 -13.097 1.600 2.420 1.00 0.00 C ATOM 267 O ASN A 19 -12.445 0.658 1.967 1.00 0.00 O ATOM 268 CB ASN A 19 -12.009 3.181 4.067 1.00 0.00 C ATOM 269 CG ASN A 19 -10.886 2.234 4.476 1.00 0.00 C ATOM 270 OD1 ASN A 19 -11.110 1.090 4.870 1.00 0.00 O ATOM 271 ND2 ASN A 19 -9.655 2.702 4.392 1.00 0.00 N ATOM 0 H ASN A 19 -13.649 4.670 3.003 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.571 2.992 1.956 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.681 4.211 4.206 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -12.866 3.029 4.723 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.866 2.112 4.656 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.493 3.654 4.063 1.00 0.00 H new ATOM 278 N LEU A 20 -14.379 1.470 2.755 1.00 0.00 N ATOM 279 CA LEU A 20 -15.075 0.185 2.571 1.00 0.00 C ATOM 280 C LEU A 20 -15.120 -0.266 1.104 1.00 0.00 C ATOM 281 O LEU A 20 -14.962 -1.453 0.818 1.00 0.00 O ATOM 282 CB LEU A 20 -16.505 0.293 3.121 1.00 0.00 C ATOM 283 CG LEU A 20 -16.564 0.442 4.648 1.00 0.00 C ATOM 284 CD1 LEU A 20 -17.995 0.770 5.074 1.00 0.00 C ATOM 285 CD2 LEU A 20 -16.116 -0.846 5.344 1.00 0.00 C ATOM 0 H LEU A 20 -14.952 2.217 3.147 1.00 0.00 H new ATOM 0 HA LEU A 20 -14.509 -0.568 3.119 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.999 1.149 2.661 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.066 -0.594 2.828 1.00 0.00 H new ATOM 0 HG LEU A 20 -15.890 1.248 4.939 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -18.037 0.876 6.158 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -18.309 1.703 4.606 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -18.661 -0.035 4.762 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -16.168 -0.713 6.425 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.770 -1.666 5.048 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -15.091 -1.078 5.056 1.00 0.00 H new ATOM 297 N ALA A 21 -15.320 0.658 0.168 1.00 0.00 N ATOM 298 CA ALA A 21 -15.311 0.292 -1.257 1.00 0.00 C ATOM 299 C ALA A 21 -13.958 -0.266 -1.725 1.00 0.00 C ATOM 300 O ALA A 21 -13.907 -1.224 -2.497 1.00 0.00 O ATOM 301 CB ALA A 21 -15.687 1.529 -2.074 1.00 0.00 C ATOM 0 H ALA A 21 -15.487 1.646 0.357 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.036 -0.508 -1.407 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -15.686 1.278 -3.135 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -16.681 1.869 -1.782 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -14.963 2.322 -1.888 1.00 0.00 H new ATOM 307 N VAL A 22 -12.857 0.315 -1.256 1.00 0.00 N ATOM 308 CA VAL A 22 -11.526 -0.202 -1.615 1.00 0.00 C ATOM 309 C VAL A 22 -11.266 -1.572 -0.973 1.00 0.00 C ATOM 310 O VAL A 22 -10.773 -2.492 -1.627 1.00 0.00 O ATOM 311 CB VAL A 22 -10.447 0.810 -1.190 1.00 0.00 C ATOM 312 CG1 VAL A 22 -9.044 0.333 -1.576 1.00 0.00 C ATOM 313 CG2 VAL A 22 -10.681 2.173 -1.842 1.00 0.00 C ATOM 0 H VAL A 22 -12.850 1.127 -0.639 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.487 -0.336 -2.696 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.518 0.898 -0.106 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.308 1.073 -1.260 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -8.835 -0.618 -1.086 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.988 0.204 -2.657 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.903 2.867 -1.523 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -10.651 2.068 -2.926 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -11.656 2.557 -1.542 1.00 0.00 H new ATOM 323 N SER A 23 -11.585 -1.709 0.310 1.00 0.00 N ATOM 324 CA SER A 23 -11.328 -2.972 1.012 1.00 0.00 C ATOM 325 C SER A 23 -12.117 -4.155 0.438 1.00 0.00 C ATOM 326 O SER A 23 -11.577 -5.252 0.303 1.00 0.00 O ATOM 327 CB SER A 23 -11.636 -2.784 2.501 1.00 0.00 C ATOM 328 OG SER A 23 -13.021 -2.542 2.708 1.00 0.00 O ATOM 0 H SER A 23 -12.014 -0.980 0.880 1.00 0.00 H new ATOM 0 HA SER A 23 -10.276 -3.222 0.871 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.332 -3.673 3.054 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.055 -1.950 2.894 1.00 0.00 H new ATOM 0 HG SER A 23 -13.411 -2.156 1.896 1.00 0.00 H new ATOM 334 N LYS A 24 -13.387 -3.955 0.095 1.00 0.00 N ATOM 335 CA LYS A 24 -14.185 -5.069 -0.446 1.00 0.00 C ATOM 336 C LYS A 24 -13.807 -5.435 -1.891 1.00 0.00 C ATOM 337 O LYS A 24 -13.915 -6.595 -2.290 1.00 0.00 O ATOM 338 CB LYS A 24 -15.683 -4.755 -0.314 1.00 0.00 C ATOM 339 CG LYS A 24 -16.166 -3.628 -1.238 1.00 0.00 C ATOM 340 CD LYS A 24 -17.622 -3.238 -0.964 1.00 0.00 C ATOM 341 CE LYS A 24 -18.598 -4.364 -1.310 1.00 0.00 C ATOM 342 NZ LYS A 24 -19.980 -3.917 -1.077 1.00 0.00 N ATOM 0 H LYS A 24 -13.880 -3.065 0.175 1.00 0.00 H new ATOM 0 HA LYS A 24 -13.955 -5.953 0.149 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -16.254 -5.658 -0.530 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -15.897 -4.481 0.719 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.527 -2.755 -1.107 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -16.066 -3.944 -2.276 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -17.734 -2.973 0.088 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -17.874 -2.350 -1.544 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -18.473 -4.659 -2.352 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -18.383 -5.243 -0.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -20.638 -4.686 -1.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -20.097 -3.657 -0.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -20.183 -3.091 -1.675 1.00 0.00 H new ATOM 353 N GLU A 25 -13.364 -4.461 -2.682 1.00 0.00 N ATOM 354 CA GLU A 25 -12.994 -4.742 -4.076 1.00 0.00 C ATOM 355 C GLU A 25 -11.730 -5.608 -4.165 1.00 0.00 C ATOM 356 O GLU A 25 -11.721 -6.628 -4.856 1.00 0.00 O ATOM 357 CB GLU A 25 -12.818 -3.404 -4.805 1.00 0.00 C ATOM 358 CG GLU A 25 -12.576 -3.587 -6.306 1.00 0.00 C ATOM 359 CD GLU A 25 -12.414 -2.245 -7.006 1.00 0.00 C ATOM 360 OE1 GLU A 25 -11.321 -1.749 -7.276 1.00 0.00 O ATOM 361 OE2 GLU A 25 -13.622 -1.667 -7.292 1.00 0.00 O ATOM 0 H GLU A 25 -13.252 -3.489 -2.395 1.00 0.00 H new ATOM 0 HA GLU A 25 -13.786 -5.318 -4.555 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -13.707 -2.791 -4.655 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -11.980 -2.862 -4.368 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -11.682 -4.191 -6.462 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -13.410 -4.132 -6.748 1.00 0.00 H new ATOM 369 N CYS A 26 -10.658 -5.219 -3.480 1.00 0.00 N ATOM 370 CA CYS A 26 -9.415 -6.000 -3.566 1.00 0.00 C ATOM 371 C CYS A 26 -9.458 -7.292 -2.734 1.00 0.00 C ATOM 372 O CYS A 26 -8.820 -8.283 -3.091 1.00 0.00 O ATOM 373 CB CYS A 26 -8.219 -5.117 -3.202 1.00 0.00 C ATOM 374 SG CYS A 26 -6.807 -5.658 -4.176 1.00 0.00 S ATOM 0 H CYS A 26 -10.616 -4.397 -2.877 1.00 0.00 H new ATOM 0 HA CYS A 26 -9.302 -6.330 -4.599 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -8.443 -4.070 -3.406 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.999 -5.194 -2.137 1.00 0.00 H new ATOM 379 N ARG A 27 -10.230 -7.312 -1.648 1.00 0.00 N ATOM 380 CA ARG A 27 -10.474 -8.570 -0.921 1.00 0.00 C ATOM 381 C ARG A 27 -11.115 -9.645 -1.815 1.00 0.00 C ATOM 382 O ARG A 27 -10.742 -10.817 -1.750 1.00 0.00 O ATOM 383 CB ARG A 27 -11.381 -8.253 0.276 1.00 0.00 C ATOM 384 CG ARG A 27 -11.651 -9.469 1.170 1.00 0.00 C ATOM 385 CD ARG A 27 -12.630 -9.132 2.297 1.00 0.00 C ATOM 386 NE ARG A 27 -13.958 -8.824 1.748 1.00 0.00 N ATOM 387 CZ ARG A 27 -14.951 -8.438 2.542 1.00 0.00 C ATOM 388 NH1 ARG A 27 -14.787 -8.316 3.847 1.00 0.00 N ATOM 389 NH2 ARG A 27 -16.127 -8.170 2.015 1.00 0.00 N ATOM 0 H ARG A 27 -10.692 -6.492 -1.254 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.521 -8.979 -0.587 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -10.921 -7.466 0.874 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.330 -7.861 -0.090 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -12.055 -10.282 0.567 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -10.713 -9.824 1.596 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -12.701 -9.972 2.988 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -12.259 -8.280 2.867 1.00 0.00 H new ATOM 0 HE ARG A 27 -14.120 -8.908 0.744 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -13.881 -8.520 4.268 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -15.567 -8.018 4.433 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -16.267 -8.260 1.009 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -16.898 -7.873 2.613 1.00 0.00 H new ATOM 402 N ASP A 28 -12.070 -9.260 -2.658 1.00 0.00 N ATOM 403 CA ASP A 28 -12.669 -10.222 -3.596 1.00 0.00 C ATOM 404 C ASP A 28 -11.647 -10.777 -4.604 1.00 0.00 C ATOM 405 O ASP A 28 -11.704 -11.952 -4.967 1.00 0.00 O ATOM 406 CB ASP A 28 -13.834 -9.522 -4.309 1.00 0.00 C ATOM 407 CG ASP A 28 -14.648 -10.479 -5.170 1.00 0.00 C ATOM 408 OD1 ASP A 28 -14.553 -10.537 -6.395 1.00 0.00 O ATOM 409 OD2 ASP A 28 -15.491 -11.256 -4.419 1.00 0.00 O ATOM 0 H ASP A 28 -12.443 -8.312 -2.716 1.00 0.00 H new ATOM 0 HA ASP A 28 -13.029 -11.087 -3.040 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -14.486 -9.061 -3.567 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -13.444 -8.718 -4.933 1.00 0.00 H new ATOM 415 N GLN A 29 -10.705 -9.950 -5.051 1.00 0.00 N ATOM 416 CA GLN A 29 -9.654 -10.440 -5.957 1.00 0.00 C ATOM 417 C GLN A 29 -8.684 -11.381 -5.229 1.00 0.00 C ATOM 418 O GLN A 29 -8.465 -12.512 -5.663 1.00 0.00 O ATOM 419 CB GLN A 29 -8.894 -9.249 -6.560 1.00 0.00 C ATOM 420 CG GLN A 29 -9.773 -8.343 -7.432 1.00 0.00 C ATOM 421 CD GLN A 29 -10.309 -9.058 -8.668 1.00 0.00 C ATOM 422 OE1 GLN A 29 -11.423 -9.578 -8.682 1.00 0.00 O ATOM 423 NE2 GLN A 29 -9.524 -9.089 -9.728 1.00 0.00 N ATOM 0 H GLN A 29 -10.642 -8.960 -4.812 1.00 0.00 H new ATOM 0 HA GLN A 29 -10.127 -11.009 -6.757 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.463 -8.657 -5.753 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.064 -9.623 -7.159 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.610 -7.975 -6.838 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -9.195 -7.472 -7.743 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -8.603 -8.651 -9.694 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -9.838 -9.551 -10.582 1.00 0.00 H new ATOM 432 N GLY A 30 -8.097 -10.927 -4.124 1.00 0.00 N ATOM 433 CA GLY A 30 -7.195 -11.795 -3.357 1.00 0.00 C ATOM 434 C GLY A 30 -7.952 -12.483 -2.224 1.00 0.00 C ATOM 435 O GLY A 30 -8.674 -13.450 -2.460 1.00 0.00 O ATOM 0 H GLY A 30 -8.222 -9.989 -3.744 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.754 -12.544 -4.015 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.374 -11.206 -2.949 1.00 0.00 H new ATOM 439 N LYS A 31 -7.656 -12.061 -0.996 1.00 0.00 N ATOM 440 CA LYS A 31 -8.496 -12.427 0.162 1.00 0.00 C ATOM 441 C LYS A 31 -7.706 -11.994 1.405 1.00 0.00 C ATOM 442 O LYS A 31 -7.892 -10.883 1.902 1.00 0.00 O ATOM 443 CB LYS A 31 -9.000 -13.886 0.210 1.00 0.00 C ATOM 444 CG LYS A 31 -9.785 -14.238 1.480 1.00 0.00 C ATOM 445 CD LYS A 31 -11.028 -13.362 1.662 1.00 0.00 C ATOM 446 CE LYS A 31 -11.810 -13.774 2.909 1.00 0.00 C ATOM 447 NZ LYS A 31 -12.982 -12.901 3.075 1.00 0.00 N ATOM 0 H LYS A 31 -6.854 -11.473 -0.770 1.00 0.00 H new ATOM 0 HA LYS A 31 -9.450 -11.904 0.091 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.634 -14.068 -0.658 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.145 -14.557 0.127 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.085 -15.285 1.439 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.135 -14.126 2.348 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -10.732 -12.316 1.743 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -11.668 -13.445 0.783 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -12.129 -14.813 2.823 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -11.170 -13.709 3.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -13.726 -13.413 3.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.710 -12.053 3.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -13.340 -12.619 2.140 1.00 0.00 H new ATOM 458 N LEU A 32 -6.812 -12.844 1.904 1.00 0.00 N ATOM 459 CA LEU A 32 -6.024 -12.484 3.094 1.00 0.00 C ATOM 460 C LEU A 32 -4.534 -12.602 2.769 1.00 0.00 C ATOM 461 O LEU A 32 -4.059 -13.640 2.305 1.00 0.00 O ATOM 462 CB LEU A 32 -6.370 -13.428 4.256 1.00 0.00 C ATOM 463 CG LEU A 32 -7.757 -13.175 4.862 1.00 0.00 C ATOM 464 CD1 LEU A 32 -8.100 -14.299 5.839 1.00 0.00 C ATOM 465 CD2 LEU A 32 -7.806 -11.835 5.600 1.00 0.00 C ATOM 0 H LEU A 32 -6.613 -13.767 1.519 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.258 -11.460 3.384 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -6.319 -14.458 3.903 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.617 -13.321 5.037 1.00 0.00 H new ATOM 0 HG LEU A 32 -8.482 -13.147 4.048 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -9.085 -14.119 6.269 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -8.104 -15.252 5.310 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.356 -14.329 6.635 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -8.802 -11.686 6.018 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.071 -11.836 6.405 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.580 -11.028 4.904 1.00 0.00 H new ATOM 477 N GLY A 33 -3.780 -11.542 3.034 1.00 0.00 N ATOM 478 CA GLY A 33 -2.331 -11.606 2.815 1.00 0.00 C ATOM 479 C GLY A 33 -1.707 -10.214 2.773 1.00 0.00 C ATOM 480 O GLY A 33 -2.157 -9.279 3.437 1.00 0.00 O ATOM 0 H GLY A 33 -4.128 -10.652 3.390 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.868 -12.189 3.611 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.127 -12.125 1.879 1.00 0.00 H new ATOM 484 N ASP A 34 -0.652 -10.075 1.978 1.00 0.00 N ATOM 485 CA ASP A 34 -0.005 -8.762 1.823 1.00 0.00 C ATOM 486 C ASP A 34 -0.837 -7.793 0.966 1.00 0.00 C ATOM 487 O ASP A 34 -0.882 -6.601 1.266 1.00 0.00 O ATOM 488 CB ASP A 34 1.415 -8.941 1.263 1.00 0.00 C ATOM 489 CG ASP A 34 1.455 -9.567 -0.129 1.00 0.00 C ATOM 490 OD1 ASP A 34 1.312 -10.771 -0.334 1.00 0.00 O ATOM 491 OD2 ASP A 34 1.665 -8.631 -1.107 1.00 0.00 O ATOM 0 H ASP A 34 -0.229 -10.831 1.439 1.00 0.00 H new ATOM 0 HA ASP A 34 0.063 -8.304 2.810 1.00 0.00 H new ATOM 0 HB2 ASP A 34 1.907 -7.969 1.228 1.00 0.00 H new ATOM 0 HB3 ASP A 34 1.990 -9.564 1.948 1.00 0.00 H new ATOM 497 N ASP A 35 -1.519 -8.330 -0.049 1.00 0.00 N ATOM 498 CA ASP A 35 -2.311 -7.538 -1.013 1.00 0.00 C ATOM 499 C ASP A 35 -2.714 -6.105 -0.619 1.00 0.00 C ATOM 500 O ASP A 35 -2.438 -5.155 -1.349 1.00 0.00 O ATOM 501 CB ASP A 35 -3.576 -8.374 -1.272 1.00 0.00 C ATOM 502 CG ASP A 35 -4.460 -7.798 -2.372 1.00 0.00 C ATOM 503 OD1 ASP A 35 -5.490 -7.165 -2.149 1.00 0.00 O ATOM 504 OD2 ASP A 35 -3.972 -8.073 -3.622 1.00 0.00 O ATOM 0 H ASP A 35 -1.542 -9.333 -0.232 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.670 -7.364 -1.878 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.284 -9.389 -1.543 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.153 -8.444 -0.350 1.00 0.00 H new ATOM 510 N PHE A 36 -3.408 -5.959 0.506 1.00 0.00 N ATOM 511 CA PHE A 36 -4.032 -4.671 0.856 1.00 0.00 C ATOM 512 C PHE A 36 -3.077 -3.474 0.978 1.00 0.00 C ATOM 513 O PHE A 36 -3.505 -2.333 0.801 1.00 0.00 O ATOM 514 CB PHE A 36 -4.802 -4.844 2.171 1.00 0.00 C ATOM 515 CG PHE A 36 -5.928 -5.855 2.046 1.00 0.00 C ATOM 516 CD1 PHE A 36 -7.046 -5.546 1.341 1.00 0.00 C ATOM 517 CD2 PHE A 36 -5.808 -7.079 2.618 1.00 0.00 C ATOM 518 CE1 PHE A 36 -8.033 -6.462 1.199 1.00 0.00 C ATOM 519 CE2 PHE A 36 -6.797 -7.993 2.478 1.00 0.00 C ATOM 520 CZ PHE A 36 -7.907 -7.687 1.765 1.00 0.00 C ATOM 0 H PHE A 36 -3.556 -6.702 1.189 1.00 0.00 H new ATOM 0 HA PHE A 36 -4.683 -4.422 0.018 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -4.114 -5.163 2.954 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.212 -3.882 2.480 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.148 -4.569 0.893 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.923 -7.325 3.186 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -8.921 -6.216 0.635 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.701 -8.967 2.935 1.00 0.00 H new ATOM 0 HZ PHE A 36 -8.692 -8.419 1.647 1.00 0.00 H new ATOM 530 N HIS A 37 -1.800 -3.690 1.278 1.00 0.00 N ATOM 531 CA HIS A 37 -0.875 -2.554 1.395 1.00 0.00 C ATOM 532 C HIS A 37 -0.658 -1.866 0.039 1.00 0.00 C ATOM 533 O HIS A 37 -0.928 -0.673 -0.104 1.00 0.00 O ATOM 534 CB HIS A 37 0.440 -3.034 2.023 1.00 0.00 C ATOM 535 CG HIS A 37 1.375 -1.880 2.323 1.00 0.00 C ATOM 536 ND1 HIS A 37 1.171 -0.963 3.346 1.00 0.00 N ATOM 537 CD2 HIS A 37 2.537 -1.579 1.597 1.00 0.00 C ATOM 538 CE1 HIS A 37 2.268 -0.167 3.130 1.00 0.00 C ATOM 539 NE2 HIS A 37 3.141 -0.452 2.114 1.00 0.00 N ATOM 0 H HIS A 37 -1.386 -4.608 1.441 1.00 0.00 H new ATOM 0 HA HIS A 37 -1.311 -1.799 2.049 1.00 0.00 H new ATOM 0 HB2 HIS A 37 0.226 -3.577 2.944 1.00 0.00 H new ATOM 0 HB3 HIS A 37 0.931 -3.734 1.347 1.00 0.00 H new ATOM 0 HD2 HIS A 37 2.905 -2.147 0.756 1.00 0.00 H new ATOM 0 HE1 HIS A 37 2.444 0.689 3.765 1.00 0.00 H new ATOM 0 HE2 HIS A 37 3.992 0.030 1.824 1.00 0.00 H new ATOM 547 N ARG A 38 -0.196 -2.604 -0.966 1.00 0.00 N ATOM 548 CA ARG A 38 -0.055 -2.016 -2.307 1.00 0.00 C ATOM 549 C ARG A 38 -1.437 -1.733 -2.910 1.00 0.00 C ATOM 550 O ARG A 38 -1.784 -0.580 -3.159 1.00 0.00 O ATOM 551 CB ARG A 38 0.763 -2.948 -3.210 1.00 0.00 C ATOM 552 CG ARG A 38 2.213 -3.095 -2.735 1.00 0.00 C ATOM 553 CD ARG A 38 3.021 -4.026 -3.643 1.00 0.00 C ATOM 554 NE ARG A 38 3.174 -3.441 -4.982 1.00 0.00 N ATOM 555 CZ ARG A 38 3.819 -4.096 -5.942 1.00 0.00 C ATOM 556 NH1 ARG A 38 4.345 -5.291 -5.735 1.00 0.00 N ATOM 557 NH2 ARG A 38 3.936 -3.540 -7.129 1.00 0.00 N ATOM 0 H ARG A 38 0.082 -3.583 -0.890 1.00 0.00 H new ATOM 0 HA ARG A 38 0.478 -1.069 -2.226 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.291 -3.930 -3.237 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.755 -2.562 -4.229 1.00 0.00 H new ATOM 0 HG2 ARG A 38 2.687 -2.114 -2.708 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.224 -3.483 -1.716 1.00 0.00 H new ATOM 0 HD2 ARG A 38 4.003 -4.207 -3.205 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.522 -4.992 -3.718 1.00 0.00 H new ATOM 0 HE ARG A 38 2.780 -2.521 -5.177 1.00 0.00 H new ATOM 0 HH11 ARG A 38 4.261 -5.734 -4.820 1.00 0.00 H new ATOM 0 HH12 ARG A 38 4.835 -5.771 -6.490 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.534 -2.619 -7.302 1.00 0.00 H new ATOM 0 HH22 ARG A 38 4.428 -4.031 -7.876 1.00 0.00 H new ATOM 570 N CYS A 39 -2.245 -2.779 -3.068 1.00 0.00 N ATOM 571 CA CYS A 39 -3.532 -2.654 -3.775 1.00 0.00 C ATOM 572 C CYS A 39 -4.449 -1.487 -3.362 1.00 0.00 C ATOM 573 O CYS A 39 -5.340 -1.106 -4.121 1.00 0.00 O ATOM 574 CB CYS A 39 -4.299 -3.950 -3.502 1.00 0.00 C ATOM 575 SG CYS A 39 -5.684 -4.072 -4.643 1.00 0.00 S ATOM 0 H CYS A 39 -2.041 -3.717 -2.722 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.281 -2.458 -4.817 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.638 -4.809 -3.621 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.658 -3.964 -2.473 1.00 0.00 H new ATOM 580 N CYS A 40 -4.371 -1.057 -2.102 1.00 0.00 N ATOM 581 CA CYS A 40 -5.076 0.179 -1.724 1.00 0.00 C ATOM 582 C CYS A 40 -4.237 1.435 -1.968 1.00 0.00 C ATOM 583 O CYS A 40 -4.747 2.416 -2.505 1.00 0.00 O ATOM 584 CB CYS A 40 -5.572 0.105 -0.281 1.00 0.00 C ATOM 585 SG CYS A 40 -6.423 -1.454 -0.003 1.00 0.00 S ATOM 0 H CYS A 40 -3.854 -1.517 -1.353 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.945 0.262 -2.377 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.731 0.198 0.406 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.245 0.938 -0.076 1.00 0.00 H new ATOM 590 N GLU A 41 -2.965 1.438 -1.577 1.00 0.00 N ATOM 591 CA GLU A 41 -2.127 2.635 -1.769 1.00 0.00 C ATOM 592 C GLU A 41 -2.174 3.193 -3.202 1.00 0.00 C ATOM 593 O GLU A 41 -2.254 4.406 -3.395 1.00 0.00 O ATOM 594 CB GLU A 41 -0.690 2.283 -1.356 1.00 0.00 C ATOM 595 CG GLU A 41 0.236 3.505 -1.294 1.00 0.00 C ATOM 596 CD GLU A 41 -0.206 4.520 -0.247 1.00 0.00 C ATOM 597 OE1 GLU A 41 -0.413 5.706 -0.497 1.00 0.00 O ATOM 598 OE2 GLU A 41 -0.344 3.952 0.992 1.00 0.00 O ATOM 0 H GLU A 41 -2.494 0.649 -1.135 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.523 3.434 -1.142 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.707 1.798 -0.380 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.282 1.561 -2.063 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.251 3.177 -1.071 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.264 3.985 -2.272 1.00 0.00 H new ATOM 606 N GLU A 42 -2.152 2.324 -4.208 1.00 0.00 N ATOM 607 CA GLU A 42 -2.308 2.796 -5.592 1.00 0.00 C ATOM 608 C GLU A 42 -3.777 3.116 -5.920 1.00 0.00 C ATOM 609 O GLU A 42 -4.089 4.235 -6.328 1.00 0.00 O ATOM 610 CB GLU A 42 -1.660 1.800 -6.569 1.00 0.00 C ATOM 611 CG GLU A 42 -2.211 0.371 -6.494 1.00 0.00 C ATOM 612 CD GLU A 42 -1.431 -0.569 -7.402 1.00 0.00 C ATOM 613 OE1 GLU A 42 -1.617 -0.651 -8.615 1.00 0.00 O ATOM 614 OE2 GLU A 42 -0.509 -1.305 -6.707 1.00 0.00 O ATOM 0 H GLU A 42 -2.032 1.316 -4.104 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.777 3.741 -5.707 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.792 2.172 -7.585 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.587 1.771 -6.377 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.160 0.013 -5.466 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -3.263 0.369 -6.781 1.00 0.00 H new ATOM 622 N GLN A 43 -4.688 2.161 -5.751 1.00 0.00 N ATOM 623 CA GLN A 43 -6.097 2.409 -6.098 1.00 0.00 C ATOM 624 C GLN A 43 -6.894 2.931 -4.893 1.00 0.00 C ATOM 625 O GLN A 43 -7.796 2.263 -4.386 1.00 0.00 O ATOM 626 CB GLN A 43 -6.720 1.112 -6.632 1.00 0.00 C ATOM 627 CG GLN A 43 -6.143 0.698 -7.991 1.00 0.00 C ATOM 628 CD GLN A 43 -6.749 -0.613 -8.474 1.00 0.00 C ATOM 629 OE1 GLN A 43 -6.227 -1.697 -8.223 1.00 0.00 O ATOM 630 NE2 GLN A 43 -7.862 -0.534 -9.179 1.00 0.00 N ATOM 0 H GLN A 43 -4.491 1.229 -5.386 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.134 3.180 -6.867 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -6.555 0.311 -5.912 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.798 1.242 -6.723 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -6.335 1.482 -8.724 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -5.061 0.594 -7.912 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -8.278 0.376 -9.375 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -8.306 -1.383 -9.527 1.00 0.00 H new ATOM 639 N CYS A 44 -6.592 4.145 -4.444 1.00 0.00 N ATOM 640 CA CYS A 44 -7.383 4.754 -3.365 1.00 0.00 C ATOM 641 C CYS A 44 -7.054 6.244 -3.253 1.00 0.00 C ATOM 642 O CYS A 44 -5.946 6.692 -3.551 1.00 0.00 O ATOM 643 CB CYS A 44 -7.113 4.060 -2.027 1.00 0.00 C ATOM 644 SG CYS A 44 -8.156 4.771 -0.744 1.00 0.00 S ATOM 0 H CYS A 44 -5.826 4.720 -4.796 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.439 4.633 -3.607 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -7.309 2.991 -2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.063 4.170 -1.756 1.00 0.00 H new