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 K(o=0,f=-1.3) 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= 1.26 USER MOD Single : A 19 ASN : amide:sc= 0.875 K(o=0.87,f=-0.048) USER MOD Single : A 23 SER OG : rot 158:sc= 1.34 USER MOD Single : A 24 LYS NZ :NH3+ -169:sc= -0.0103 (180deg=-0.144) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -12.968 -7.317 7.423 1.00 0.00 N ATOM 47 CA LEU A 4 -11.545 -6.997 7.260 1.00 0.00 C ATOM 48 C LEU A 4 -11.400 -6.124 6.014 1.00 0.00 C ATOM 49 O LEU A 4 -11.706 -6.551 4.901 1.00 0.00 O ATOM 50 CB LEU A 4 -10.756 -8.308 7.124 1.00 0.00 C ATOM 51 CG LEU A 4 -9.240 -8.107 6.999 1.00 0.00 C ATOM 52 CD1 LEU A 4 -8.648 -7.504 8.275 1.00 0.00 C ATOM 53 CD2 LEU A 4 -8.573 -9.455 6.720 1.00 0.00 C ATOM 0 HA LEU A 4 -11.153 -6.454 8.120 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.960 -8.936 7.992 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.115 -8.848 6.248 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.055 -7.414 6.178 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.573 -7.375 8.152 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.110 -6.536 8.468 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.839 -8.171 9.115 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.496 -9.316 6.630 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.784 -10.142 7.540 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.964 -9.869 5.791 1.00 0.00 H new ATOM 65 N TYR A 5 -10.947 -4.889 6.199 1.00 0.00 N ATOM 66 CA TYR A 5 -10.830 -3.959 5.066 1.00 0.00 C ATOM 67 C TYR A 5 -9.437 -3.316 5.091 1.00 0.00 C ATOM 68 O TYR A 5 -8.717 -3.382 6.089 1.00 0.00 O ATOM 69 CB TYR A 5 -11.925 -2.885 5.166 1.00 0.00 C ATOM 70 CG TYR A 5 -13.338 -3.446 5.276 1.00 0.00 C ATOM 71 CD1 TYR A 5 -13.837 -4.270 4.320 1.00 0.00 C ATOM 72 CD2 TYR A 5 -14.103 -3.125 6.350 1.00 0.00 C ATOM 73 CE1 TYR A 5 -15.088 -4.776 4.442 1.00 0.00 C ATOM 74 CE2 TYR A 5 -15.354 -3.631 6.471 1.00 0.00 C ATOM 75 CZ TYR A 5 -15.846 -4.457 5.518 1.00 0.00 C ATOM 76 OH TYR A 5 -17.110 -4.970 5.643 1.00 0.00 O ATOM 0 H TYR A 5 -10.659 -4.508 7.100 1.00 0.00 H new ATOM 0 HA TYR A 5 -10.958 -4.495 4.125 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -11.726 -2.258 6.035 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -11.869 -2.241 4.289 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -13.235 -4.523 3.460 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -13.713 -2.464 7.110 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -15.481 -5.434 3.681 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -15.959 -3.375 7.328 1.00 0.00 H new ATOM 0 HH TYR A 5 -17.516 -4.642 6.473 1.00 0.00 H new ATOM 86 N CYS A 6 -9.039 -2.681 3.992 1.00 0.00 N ATOM 87 CA CYS A 6 -7.710 -2.053 3.953 1.00 0.00 C ATOM 88 C CYS A 6 -7.612 -0.876 4.928 1.00 0.00 C ATOM 89 O CYS A 6 -8.506 -0.035 5.021 1.00 0.00 O ATOM 90 CB CYS A 6 -7.402 -1.545 2.541 1.00 0.00 C ATOM 91 SG CYS A 6 -5.836 -0.649 2.588 1.00 0.00 S ATOM 0 H CYS A 6 -9.592 -2.585 3.140 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.987 -2.815 4.246 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.341 -2.380 1.843 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.202 -0.893 2.189 1.00 0.00 H new ATOM 96 N GLN A 7 -6.486 -0.797 5.629 1.00 0.00 N ATOM 97 CA GLN A 7 -6.206 0.390 6.446 1.00 0.00 C ATOM 98 C GLN A 7 -4.777 0.848 6.137 1.00 0.00 C ATOM 99 O GLN A 7 -3.838 0.606 6.896 1.00 0.00 O ATOM 100 CB GLN A 7 -6.406 0.039 7.926 1.00 0.00 C ATOM 101 CG GLN A 7 -6.323 1.278 8.823 1.00 0.00 C ATOM 102 CD GLN A 7 -6.578 0.925 10.283 1.00 0.00 C ATOM 103 OE1 GLN A 7 -7.713 0.915 10.757 1.00 0.00 O ATOM 104 NE2 GLN A 7 -5.523 0.632 11.019 1.00 0.00 N ATOM 0 H GLN A 7 -5.765 -1.518 5.653 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.886 1.211 6.217 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.376 -0.440 8.058 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.650 -0.683 8.233 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.339 1.735 8.724 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.053 2.018 8.493 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.591 0.647 10.604 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.639 0.391 12.003 1.00 0.00 H new ATOM 113 N ALA A 8 -4.611 1.500 4.991 1.00 0.00 N ATOM 114 CA ALA A 8 -3.269 1.915 4.563 1.00 0.00 C ATOM 115 C ALA A 8 -2.977 3.359 4.989 1.00 0.00 C ATOM 116 O ALA A 8 -3.766 4.007 5.679 1.00 0.00 O ATOM 117 CB ALA A 8 -3.192 1.743 3.043 1.00 0.00 C ATOM 0 H ALA A 8 -5.365 1.750 4.352 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.509 1.297 5.041 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.205 2.044 2.692 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.366 0.698 2.786 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.951 2.365 2.568 1.00 0.00 H new ATOM 123 N ILE A 9 -1.815 3.867 4.591 1.00 0.00 N ATOM 124 CA ILE A 9 -1.404 5.213 5.023 1.00 0.00 C ATOM 125 C ILE A 9 -2.245 6.296 4.333 1.00 0.00 C ATOM 126 O ILE A 9 -2.871 7.121 4.999 1.00 0.00 O ATOM 127 CB ILE A 9 0.105 5.409 4.773 1.00 0.00 C ATOM 128 CG1 ILE A 9 0.967 4.324 5.443 1.00 0.00 C ATOM 129 CG2 ILE A 9 0.570 6.794 5.239 1.00 0.00 C ATOM 130 CD1 ILE A 9 0.812 4.260 6.965 1.00 0.00 C ATOM 0 H ILE A 9 -1.150 3.387 3.985 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.583 5.310 6.094 1.00 0.00 H new ATOM 0 HB ILE A 9 0.243 5.324 3.695 1.00 0.00 H new ATOM 0 HG12 ILE A 9 0.706 3.354 5.020 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.014 4.506 5.202 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.638 6.902 5.050 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.025 7.564 4.693 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.378 6.902 6.307 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.451 3.471 7.363 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.102 5.216 7.401 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -0.227 4.047 7.216 1.00 0.00 H new ATOM 142 N GLY A 10 -2.261 6.310 3.004 1.00 0.00 N ATOM 143 CA GLY A 10 -3.024 7.344 2.288 1.00 0.00 C ATOM 144 C GLY A 10 -4.392 6.873 1.786 1.00 0.00 C ATOM 145 O GLY A 10 -4.838 7.296 0.720 1.00 0.00 O ATOM 0 H GLY A 10 -1.772 5.641 2.409 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.166 8.199 2.949 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.436 7.691 1.438 1.00 0.00 H new ATOM 149 N CYS A 11 -5.056 5.988 2.524 1.00 0.00 N ATOM 150 CA CYS A 11 -6.462 5.685 2.218 1.00 0.00 C ATOM 151 C CYS A 11 -7.326 6.111 3.423 1.00 0.00 C ATOM 152 O CYS A 11 -6.795 6.274 4.524 1.00 0.00 O ATOM 153 CB CYS A 11 -6.576 4.198 1.865 1.00 0.00 C ATOM 154 SG CYS A 11 -8.080 3.889 0.925 1.00 0.00 S ATOM 0 H CYS A 11 -4.664 5.479 3.316 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.828 6.240 1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.707 3.888 1.285 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.580 3.601 2.777 1.00 0.00 H new ATOM 159 N PRO A 12 -8.643 6.318 3.291 1.00 0.00 N ATOM 160 CA PRO A 12 -9.437 6.907 4.379 1.00 0.00 C ATOM 161 C PRO A 12 -9.570 6.008 5.615 1.00 0.00 C ATOM 162 O PRO A 12 -9.020 4.908 5.682 1.00 0.00 O ATOM 163 CB PRO A 12 -10.788 7.153 3.696 1.00 0.00 C ATOM 164 CG PRO A 12 -10.451 7.293 2.213 1.00 0.00 C ATOM 165 CD PRO A 12 -9.340 6.269 2.005 1.00 0.00 C ATOM 0 HA PRO A 12 -8.973 7.803 4.791 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.476 6.326 3.870 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.268 8.053 4.080 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.315 7.082 1.583 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.118 8.302 1.970 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.734 5.276 1.791 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.686 6.538 1.175 1.00 0.00 H new ATOM 173 N THR A 13 -10.309 6.486 6.611 1.00 0.00 N ATOM 174 CA THR A 13 -10.470 5.715 7.853 1.00 0.00 C ATOM 175 C THR A 13 -11.253 4.415 7.614 1.00 0.00 C ATOM 176 O THR A 13 -11.985 4.271 6.635 1.00 0.00 O ATOM 177 CB THR A 13 -11.130 6.604 8.921 1.00 0.00 C ATOM 178 OG1 THR A 13 -11.126 5.923 10.168 1.00 0.00 O ATOM 179 CG2 THR A 13 -12.574 6.985 8.579 1.00 0.00 C ATOM 0 H THR A 13 -10.798 7.381 6.592 1.00 0.00 H new ATOM 0 HA THR A 13 -9.488 5.412 8.215 1.00 0.00 H new ATOM 0 HB THR A 13 -10.548 7.525 8.966 1.00 0.00 H new ATOM 0 HG1 THR A 13 -11.544 6.488 10.851 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.982 7.612 9.372 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.592 7.533 7.637 1.00 0.00 H new ATOM 0 HG23 THR A 13 -13.176 6.081 8.485 1.00 0.00 H new ATOM 187 N LEU A 14 -11.081 3.455 8.517 1.00 0.00 N ATOM 188 CA LEU A 14 -11.668 2.120 8.318 1.00 0.00 C ATOM 189 C LEU A 14 -13.193 2.173 8.141 1.00 0.00 C ATOM 190 O LEU A 14 -13.722 1.681 7.144 1.00 0.00 O ATOM 191 CB LEU A 14 -11.239 1.249 9.513 1.00 0.00 C ATOM 192 CG LEU A 14 -11.394 -0.272 9.345 1.00 0.00 C ATOM 193 CD1 LEU A 14 -12.854 -0.721 9.269 1.00 0.00 C ATOM 194 CD2 LEU A 14 -10.623 -0.783 8.126 1.00 0.00 C ATOM 0 H LEU A 14 -10.551 3.565 9.381 1.00 0.00 H new ATOM 0 HA LEU A 14 -11.300 1.682 7.390 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.193 1.463 9.733 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.817 1.557 10.384 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.966 -0.713 10.245 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -12.896 -1.804 9.151 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -13.371 -0.436 10.185 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -13.337 -0.244 8.417 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.755 -1.861 8.038 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.001 -0.297 7.227 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.564 -0.555 8.244 1.00 0.00 H new ATOM 206 N TYR A 15 -13.907 2.769 9.090 1.00 0.00 N ATOM 207 CA TYR A 15 -15.372 2.822 8.982 1.00 0.00 C ATOM 208 C TYR A 15 -15.800 4.054 8.178 1.00 0.00 C ATOM 209 O TYR A 15 -16.205 5.080 8.725 1.00 0.00 O ATOM 210 CB TYR A 15 -15.999 2.833 10.384 1.00 0.00 C ATOM 211 CG TYR A 15 -15.746 1.541 11.143 1.00 0.00 C ATOM 212 CD1 TYR A 15 -16.463 0.427 10.848 1.00 0.00 C ATOM 213 CD2 TYR A 15 -14.806 1.497 12.120 1.00 0.00 C ATOM 214 CE1 TYR A 15 -16.238 -0.725 11.524 1.00 0.00 C ATOM 215 CE2 TYR A 15 -14.582 0.344 12.797 1.00 0.00 C ATOM 216 CZ TYR A 15 -15.298 -0.767 12.499 1.00 0.00 C ATOM 217 OH TYR A 15 -15.071 -1.933 13.181 1.00 0.00 O ATOM 0 H TYR A 15 -13.516 3.212 9.922 1.00 0.00 H new ATOM 0 HA TYR A 15 -15.725 1.936 8.454 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -15.595 3.670 10.953 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -17.073 2.996 10.297 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -17.214 0.459 10.073 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -14.235 2.382 12.359 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -16.808 -1.611 11.286 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -13.833 0.311 13.574 1.00 0.00 H new ATOM 0 HH TYR A 15 -14.364 -1.791 13.845 1.00 0.00 H new ATOM 227 N SER A 16 -15.721 3.940 6.858 1.00 0.00 N ATOM 228 CA SER A 16 -16.173 5.031 5.986 1.00 0.00 C ATOM 229 C SER A 16 -16.589 4.458 4.629 1.00 0.00 C ATOM 230 O SER A 16 -16.104 3.413 4.195 1.00 0.00 O ATOM 231 CB SER A 16 -15.057 6.068 5.813 1.00 0.00 C ATOM 232 OG SER A 16 -13.910 5.483 5.207 1.00 0.00 O ATOM 0 H SER A 16 -15.356 3.122 6.369 1.00 0.00 H new ATOM 0 HA SER A 16 -17.031 5.526 6.441 1.00 0.00 H new ATOM 0 HB2 SER A 16 -15.415 6.895 5.200 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.788 6.484 6.784 1.00 0.00 H new ATOM 0 HG SER A 16 -13.282 5.197 5.903 1.00 0.00 H new ATOM 238 N GLU A 17 -17.486 5.156 3.941 1.00 0.00 N ATOM 239 CA GLU A 17 -17.944 4.680 2.624 1.00 0.00 C ATOM 240 C GLU A 17 -16.819 4.655 1.575 1.00 0.00 C ATOM 241 O GLU A 17 -16.767 3.754 0.739 1.00 0.00 O ATOM 242 CB GLU A 17 -19.107 5.573 2.172 1.00 0.00 C ATOM 243 CG GLU A 17 -19.782 5.048 0.900 1.00 0.00 C ATOM 244 CD GLU A 17 -20.944 5.939 0.485 1.00 0.00 C ATOM 245 OE1 GLU A 17 -20.832 6.872 -0.309 1.00 0.00 O ATOM 246 OE2 GLU A 17 -22.113 5.577 1.099 1.00 0.00 O ATOM 0 H GLU A 17 -17.906 6.031 4.255 1.00 0.00 H new ATOM 0 HA GLU A 17 -18.275 3.646 2.720 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -19.845 5.638 2.972 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -18.739 6.584 1.995 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -19.052 4.998 0.092 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -20.141 4.033 1.068 1.00 0.00 H new ATOM 254 N ALA A 18 -15.910 5.626 1.613 1.00 0.00 N ATOM 255 CA ALA A 18 -14.782 5.624 0.671 1.00 0.00 C ATOM 256 C ALA A 18 -13.841 4.431 0.893 1.00 0.00 C ATOM 257 O ALA A 18 -13.500 3.723 -0.054 1.00 0.00 O ATOM 258 CB ALA A 18 -14.030 6.949 0.811 1.00 0.00 C ATOM 0 H ALA A 18 -15.925 6.409 2.267 1.00 0.00 H new ATOM 0 HA ALA A 18 -15.171 5.519 -0.342 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.189 6.965 0.118 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -14.703 7.775 0.583 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.662 7.052 1.832 1.00 0.00 H new ATOM 264 N ASN A 19 -13.436 4.180 2.136 1.00 0.00 N ATOM 265 CA ASN A 19 -12.605 2.999 2.425 1.00 0.00 C ATOM 266 C ASN A 19 -13.331 1.677 2.123 1.00 0.00 C ATOM 267 O ASN A 19 -12.723 0.719 1.643 1.00 0.00 O ATOM 268 CB ASN A 19 -12.179 3.066 3.895 1.00 0.00 C ATOM 269 CG ASN A 19 -11.169 1.985 4.265 1.00 0.00 C ATOM 270 OD1 ASN A 19 -11.520 0.843 4.556 1.00 0.00 O ATOM 271 ND2 ASN A 19 -9.897 2.332 4.263 1.00 0.00 N ATOM 0 H ASN A 19 -13.659 4.759 2.946 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.732 3.015 1.772 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.748 4.046 4.100 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -13.060 2.967 4.529 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.181 1.647 4.506 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.629 3.285 4.018 1.00 0.00 H new ATOM 278 N LEU A 20 -14.632 1.619 2.395 1.00 0.00 N ATOM 279 CA LEU A 20 -15.412 0.409 2.101 1.00 0.00 C ATOM 280 C LEU A 20 -15.386 0.065 0.602 1.00 0.00 C ATOM 281 O LEU A 20 -15.176 -1.089 0.233 1.00 0.00 O ATOM 282 CB LEU A 20 -16.829 0.664 2.644 1.00 0.00 C ATOM 283 CG LEU A 20 -17.738 -0.562 2.815 1.00 0.00 C ATOM 284 CD1 LEU A 20 -18.197 -1.145 1.479 1.00 0.00 C ATOM 285 CD2 LEU A 20 -17.080 -1.645 3.673 1.00 0.00 C ATOM 0 H LEU A 20 -15.167 2.381 2.812 1.00 0.00 H new ATOM 0 HA LEU A 20 -14.984 -0.469 2.585 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.738 1.157 3.612 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.328 1.365 1.975 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.625 -0.204 3.338 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -18.836 -2.009 1.660 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -18.755 -0.390 0.925 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -17.327 -1.452 0.898 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -17.757 -2.494 3.769 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.153 -1.971 3.200 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -16.861 -1.242 4.662 1.00 0.00 H new ATOM 297 N ALA A 21 -15.556 1.056 -0.272 1.00 0.00 N ATOM 298 CA ALA A 21 -15.472 0.800 -1.719 1.00 0.00 C ATOM 299 C ALA A 21 -14.088 0.311 -2.180 1.00 0.00 C ATOM 300 O ALA A 21 -13.988 -0.571 -3.034 1.00 0.00 O ATOM 301 CB ALA A 21 -15.850 2.087 -2.454 1.00 0.00 C ATOM 0 H ALA A 21 -15.749 2.025 -0.017 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.163 -0.009 -1.955 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -15.795 1.921 -3.530 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -16.865 2.376 -2.183 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -15.159 2.882 -2.174 1.00 0.00 H new ATOM 307 N VAL A 22 -13.015 0.864 -1.618 1.00 0.00 N ATOM 308 CA VAL A 22 -11.658 0.403 -1.966 1.00 0.00 C ATOM 309 C VAL A 22 -11.478 -1.089 -1.643 1.00 0.00 C ATOM 310 O VAL A 22 -11.037 -1.870 -2.487 1.00 0.00 O ATOM 311 CB VAL A 22 -10.622 1.275 -1.230 1.00 0.00 C ATOM 312 CG1 VAL A 22 -9.185 0.822 -1.504 1.00 0.00 C ATOM 313 CG2 VAL A 22 -10.739 2.742 -1.650 1.00 0.00 C ATOM 0 H VAL A 22 -13.048 1.618 -0.932 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.506 0.510 -3.040 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.839 1.164 -0.167 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.491 1.466 -0.964 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -9.058 -0.208 -1.170 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.981 0.885 -2.573 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.996 3.334 -1.115 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -10.567 2.828 -2.723 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -11.737 3.110 -1.411 1.00 0.00 H new ATOM 323 N SER A 23 -11.845 -1.493 -0.433 1.00 0.00 N ATOM 324 CA SER A 23 -11.812 -2.922 -0.085 1.00 0.00 C ATOM 325 C SER A 23 -12.826 -3.761 -0.884 1.00 0.00 C ATOM 326 O SER A 23 -12.584 -4.933 -1.165 1.00 0.00 O ATOM 327 CB SER A 23 -12.053 -3.063 1.422 1.00 0.00 C ATOM 328 OG SER A 23 -13.351 -2.594 1.767 1.00 0.00 O ATOM 0 H SER A 23 -12.163 -0.874 0.313 1.00 0.00 H new ATOM 0 HA SER A 23 -10.830 -3.314 -0.352 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.947 -4.107 1.717 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.299 -2.499 1.971 1.00 0.00 H new ATOM 0 HG SER A 23 -13.630 -2.998 2.615 1.00 0.00 H new ATOM 334 N LYS A 24 -13.957 -3.182 -1.275 1.00 0.00 N ATOM 335 CA LYS A 24 -14.959 -3.938 -2.044 1.00 0.00 C ATOM 336 C LYS A 24 -14.447 -4.443 -3.405 1.00 0.00 C ATOM 337 O LYS A 24 -15.015 -5.382 -3.962 1.00 0.00 O ATOM 338 CB LYS A 24 -16.192 -3.040 -2.228 1.00 0.00 C ATOM 339 CG LYS A 24 -17.384 -3.784 -2.845 1.00 0.00 C ATOM 340 CD LYS A 24 -18.583 -2.861 -3.093 1.00 0.00 C ATOM 341 CE LYS A 24 -19.205 -2.304 -1.809 1.00 0.00 C ATOM 342 NZ LYS A 24 -19.759 -3.387 -0.980 1.00 0.00 N ATOM 0 H LYS A 24 -14.207 -2.212 -1.081 1.00 0.00 H new ATOM 0 HA LYS A 24 -15.205 -4.838 -1.481 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -16.486 -2.632 -1.261 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -15.928 -2.195 -2.864 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -17.077 -4.238 -3.787 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -17.685 -4.596 -2.183 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -18.267 -2.030 -3.723 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -19.345 -3.410 -3.647 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -18.451 -1.757 -1.243 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -19.993 -1.594 -2.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -20.334 -2.979 -0.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -20.353 -4.005 -1.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -18.981 -3.943 -0.570 1.00 0.00 H new ATOM 353 N GLU A 25 -13.491 -3.747 -4.016 1.00 0.00 N ATOM 354 CA GLU A 25 -12.823 -4.338 -5.189 1.00 0.00 C ATOM 355 C GLU A 25 -11.609 -5.199 -4.814 1.00 0.00 C ATOM 356 O GLU A 25 -11.520 -6.354 -5.233 1.00 0.00 O ATOM 357 CB GLU A 25 -12.479 -3.263 -6.230 1.00 0.00 C ATOM 358 CG GLU A 25 -13.719 -2.570 -6.810 1.00 0.00 C ATOM 359 CD GLU A 25 -14.610 -3.532 -7.584 1.00 0.00 C ATOM 360 OE1 GLU A 25 -15.647 -4.012 -7.128 1.00 0.00 O ATOM 361 OE2 GLU A 25 -14.119 -3.790 -8.837 1.00 0.00 O ATOM 0 H GLU A 25 -13.168 -2.819 -3.742 1.00 0.00 H new ATOM 0 HA GLU A 25 -13.535 -5.023 -5.649 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -11.833 -2.515 -5.771 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -11.912 -3.719 -7.041 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -14.292 -2.119 -6.000 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -13.405 -1.760 -7.468 1.00 0.00 H new ATOM 369 N CYS A 26 -10.639 -4.661 -4.083 1.00 0.00 N ATOM 370 CA CYS A 26 -9.393 -5.415 -3.867 1.00 0.00 C ATOM 371 C CYS A 26 -9.506 -6.519 -2.808 1.00 0.00 C ATOM 372 O CYS A 26 -9.060 -7.640 -3.051 1.00 0.00 O ATOM 373 CB CYS A 26 -8.258 -4.438 -3.563 1.00 0.00 C ATOM 374 SG CYS A 26 -7.858 -3.558 -5.084 1.00 0.00 S ATOM 0 H CYS A 26 -10.678 -3.742 -3.642 1.00 0.00 H new ATOM 0 HA CYS A 26 -9.173 -5.952 -4.790 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -8.557 -3.736 -2.784 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.384 -4.973 -3.191 1.00 0.00 H new ATOM 379 N ARG A 27 -10.083 -6.238 -1.642 1.00 0.00 N ATOM 380 CA ARG A 27 -10.145 -7.253 -0.573 1.00 0.00 C ATOM 381 C ARG A 27 -10.853 -8.559 -0.977 1.00 0.00 C ATOM 382 O ARG A 27 -10.526 -9.623 -0.451 1.00 0.00 O ATOM 383 CB ARG A 27 -10.823 -6.629 0.656 1.00 0.00 C ATOM 384 CG ARG A 27 -10.843 -7.534 1.895 1.00 0.00 C ATOM 385 CD ARG A 27 -9.455 -7.851 2.462 1.00 0.00 C ATOM 386 NE ARG A 27 -8.765 -6.625 2.887 1.00 0.00 N ATOM 387 CZ ARG A 27 -7.654 -6.685 3.615 1.00 0.00 C ATOM 388 NH1 ARG A 27 -7.129 -7.837 3.991 1.00 0.00 N ATOM 389 NH2 ARG A 27 -7.061 -5.566 3.971 1.00 0.00 N ATOM 0 H ARG A 27 -10.507 -5.340 -1.408 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.119 -7.547 -0.350 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -10.310 -5.701 0.907 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -11.848 -6.366 0.396 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -11.440 -7.055 2.671 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -11.342 -8.469 1.640 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.551 -8.530 3.309 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.859 -8.365 1.708 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.143 -5.716 2.620 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.577 -8.713 3.723 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.275 -7.850 4.549 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.454 -4.668 3.689 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.208 -5.596 4.530 1.00 0.00 H new ATOM 402 N ASP A 28 -11.812 -8.506 -1.899 1.00 0.00 N ATOM 403 CA ASP A 28 -12.502 -9.736 -2.328 1.00 0.00 C ATOM 404 C ASP A 28 -11.566 -10.813 -2.910 1.00 0.00 C ATOM 405 O ASP A 28 -11.868 -12.004 -2.829 1.00 0.00 O ATOM 406 CB ASP A 28 -13.656 -9.390 -3.283 1.00 0.00 C ATOM 407 CG ASP A 28 -13.234 -8.816 -4.632 1.00 0.00 C ATOM 408 OD1 ASP A 28 -12.427 -9.356 -5.385 1.00 0.00 O ATOM 409 OD2 ASP A 28 -13.882 -7.644 -4.910 1.00 0.00 O ATOM 0 H ASP A 28 -12.128 -7.652 -2.358 1.00 0.00 H new ATOM 0 HA ASP A 28 -12.915 -10.194 -1.429 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -14.244 -10.291 -3.458 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -14.311 -8.672 -2.790 1.00 0.00 H new ATOM 415 N GLN A 29 -10.437 -10.420 -3.497 1.00 0.00 N ATOM 416 CA GLN A 29 -9.486 -11.411 -4.019 1.00 0.00 C ATOM 417 C GLN A 29 -8.678 -12.020 -2.869 1.00 0.00 C ATOM 418 O GLN A 29 -7.644 -11.493 -2.458 1.00 0.00 O ATOM 419 CB GLN A 29 -8.533 -10.735 -5.013 1.00 0.00 C ATOM 420 CG GLN A 29 -9.254 -10.212 -6.259 1.00 0.00 C ATOM 421 CD GLN A 29 -8.280 -9.553 -7.228 1.00 0.00 C ATOM 422 OE1 GLN A 29 -7.710 -10.194 -8.109 1.00 0.00 O ATOM 423 NE2 GLN A 29 -8.077 -8.258 -7.079 1.00 0.00 N ATOM 0 H GLN A 29 -10.158 -9.447 -3.624 1.00 0.00 H new ATOM 0 HA GLN A 29 -10.039 -12.203 -4.524 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.025 -9.908 -4.518 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.764 -11.446 -5.315 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.765 -11.035 -6.758 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.019 -9.493 -5.964 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -8.561 -7.747 -6.341 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -7.436 -7.767 -7.702 1.00 0.00 H new ATOM 432 N GLY A 30 -9.149 -13.143 -2.345 1.00 0.00 N ATOM 433 CA GLY A 30 -8.452 -13.775 -1.220 1.00 0.00 C ATOM 434 C GLY A 30 -9.039 -13.321 0.114 1.00 0.00 C ATOM 435 O GLY A 30 -10.255 -13.320 0.312 1.00 0.00 O ATOM 0 H GLY A 30 -9.987 -13.629 -2.665 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.527 -14.859 -1.304 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.392 -13.525 -1.258 1.00 0.00 H new ATOM 439 N LYS A 31 -8.168 -12.958 1.049 1.00 0.00 N ATOM 440 CA LYS A 31 -8.640 -12.581 2.389 1.00 0.00 C ATOM 441 C LYS A 31 -7.544 -11.850 3.175 1.00 0.00 C ATOM 442 O LYS A 31 -7.757 -10.741 3.666 1.00 0.00 O ATOM 443 CB LYS A 31 -9.105 -13.838 3.141 1.00 0.00 C ATOM 444 CG LYS A 31 -9.743 -13.498 4.492 1.00 0.00 C ATOM 445 CD LYS A 31 -10.241 -14.751 5.216 1.00 0.00 C ATOM 446 CE LYS A 31 -9.091 -15.644 5.686 1.00 0.00 C ATOM 447 NZ LYS A 31 -9.626 -16.799 6.425 1.00 0.00 N ATOM 0 H LYS A 31 -7.157 -12.915 0.917 1.00 0.00 H new ATOM 0 HA LYS A 31 -9.481 -11.895 2.286 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.824 -14.382 2.528 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.254 -14.501 3.299 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -9.015 -12.981 5.118 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.576 -12.812 4.338 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -10.844 -14.456 6.075 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.891 -15.319 4.550 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -8.511 -15.986 4.829 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -8.414 -15.075 6.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -8.841 -17.402 6.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -10.161 -16.465 7.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -10.255 -17.347 5.804 1.00 0.00 H new ATOM 458 N LEU A 32 -6.384 -12.480 3.342 1.00 0.00 N ATOM 459 CA LEU A 32 -5.355 -11.920 4.231 1.00 0.00 C ATOM 460 C LEU A 32 -4.596 -10.773 3.559 1.00 0.00 C ATOM 461 O LEU A 32 -4.471 -10.701 2.336 1.00 0.00 O ATOM 462 CB LEU A 32 -4.375 -13.028 4.643 1.00 0.00 C ATOM 463 CG LEU A 32 -5.027 -14.169 5.438 1.00 0.00 C ATOM 464 CD1 LEU A 32 -3.995 -15.269 5.687 1.00 0.00 C ATOM 465 CD2 LEU A 32 -5.570 -13.676 6.782 1.00 0.00 C ATOM 0 H LEU A 32 -6.131 -13.358 2.888 1.00 0.00 H new ATOM 0 HA LEU A 32 -5.850 -11.517 5.115 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.911 -13.441 3.747 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.577 -12.590 5.243 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.861 -14.556 4.852 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.456 -16.080 6.251 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.633 -15.651 4.733 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.159 -14.862 6.255 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.025 -14.509 7.318 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.754 -13.265 7.375 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -6.319 -12.903 6.610 1.00 0.00 H new ATOM 477 N GLY A 33 -4.083 -9.861 4.379 1.00 0.00 N ATOM 478 CA GLY A 33 -3.421 -8.670 3.836 1.00 0.00 C ATOM 479 C GLY A 33 -1.928 -8.876 3.588 1.00 0.00 C ATOM 480 O GLY A 33 -1.082 -8.305 4.277 1.00 0.00 O ATOM 0 H GLY A 33 -4.108 -9.916 5.397 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.903 -8.388 2.900 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.557 -7.839 4.528 1.00 0.00 H new ATOM 484 N ASP A 34 -1.602 -9.657 2.566 1.00 0.00 N ATOM 485 CA ASP A 34 -0.205 -9.746 2.115 1.00 0.00 C ATOM 486 C ASP A 34 -0.194 -9.821 0.582 1.00 0.00 C ATOM 487 O ASP A 34 0.337 -10.751 -0.027 1.00 0.00 O ATOM 488 CB ASP A 34 0.454 -10.962 2.780 1.00 0.00 C ATOM 489 CG ASP A 34 1.958 -11.008 2.543 1.00 0.00 C ATOM 490 OD1 ASP A 34 2.499 -11.787 1.759 1.00 0.00 O ATOM 491 OD2 ASP A 34 2.625 -10.086 3.306 1.00 0.00 O ATOM 0 H ASP A 34 -2.263 -10.228 2.039 1.00 0.00 H new ATOM 0 HA ASP A 34 0.372 -8.868 2.406 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.258 -10.937 3.852 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.000 -11.875 2.394 1.00 0.00 H new ATOM 497 N ASP A 35 -0.815 -8.826 -0.041 1.00 0.00 N ATOM 498 CA ASP A 35 -0.998 -8.832 -1.501 1.00 0.00 C ATOM 499 C ASP A 35 -1.613 -7.495 -1.942 1.00 0.00 C ATOM 500 O ASP A 35 -1.229 -6.926 -2.964 1.00 0.00 O ATOM 501 CB ASP A 35 -1.907 -9.999 -1.921 1.00 0.00 C ATOM 502 CG ASP A 35 -2.060 -10.100 -3.433 1.00 0.00 C ATOM 503 OD1 ASP A 35 -3.055 -9.710 -4.042 1.00 0.00 O ATOM 504 OD2 ASP A 35 -0.965 -10.672 -4.023 1.00 0.00 O ATOM 0 H ASP A 35 -1.200 -8.008 0.431 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.029 -8.961 -1.984 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.496 -10.933 -1.537 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.890 -9.872 -1.467 1.00 0.00 H new ATOM 510 N PHE A 36 -2.587 -7.000 -1.180 1.00 0.00 N ATOM 511 CA PHE A 36 -3.325 -5.793 -1.586 1.00 0.00 C ATOM 512 C PHE A 36 -2.484 -4.508 -1.561 1.00 0.00 C ATOM 513 O PHE A 36 -2.820 -3.557 -2.264 1.00 0.00 O ATOM 514 CB PHE A 36 -4.550 -5.612 -0.678 1.00 0.00 C ATOM 515 CG PHE A 36 -5.410 -6.862 -0.582 1.00 0.00 C ATOM 516 CD1 PHE A 36 -5.957 -7.411 -1.696 1.00 0.00 C ATOM 517 CD2 PHE A 36 -5.598 -7.457 0.622 1.00 0.00 C ATOM 518 CE1 PHE A 36 -6.674 -8.555 -1.606 1.00 0.00 C ATOM 519 CE2 PHE A 36 -6.321 -8.598 0.712 1.00 0.00 C ATOM 520 CZ PHE A 36 -6.861 -9.146 -0.402 1.00 0.00 C ATOM 0 H PHE A 36 -2.884 -7.404 -0.292 1.00 0.00 H new ATOM 0 HA PHE A 36 -3.620 -5.951 -2.623 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -4.216 -5.330 0.321 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.157 -4.789 -1.056 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.820 -6.934 -2.655 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -5.170 -7.019 1.512 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -7.098 -8.997 -2.496 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.467 -9.071 1.672 1.00 0.00 H new ATOM 0 HZ PHE A 36 -7.441 -10.054 -0.330 1.00 0.00 H new ATOM 530 N HIS A 37 -1.400 -4.489 -0.783 1.00 0.00 N ATOM 531 CA HIS A 37 -0.603 -3.263 -0.574 1.00 0.00 C ATOM 532 C HIS A 37 -0.552 -2.264 -1.744 1.00 0.00 C ATOM 533 O HIS A 37 -0.806 -1.074 -1.555 1.00 0.00 O ATOM 534 CB HIS A 37 0.818 -3.715 -0.202 1.00 0.00 C ATOM 535 CG HIS A 37 1.667 -2.558 0.288 1.00 0.00 C ATOM 536 ND1 HIS A 37 1.492 -1.939 1.519 1.00 0.00 N ATOM 537 CD2 HIS A 37 2.689 -1.943 -0.449 1.00 0.00 C ATOM 538 CE1 HIS A 37 2.460 -0.972 1.402 1.00 0.00 C ATOM 539 NE2 HIS A 37 3.228 -0.895 0.270 1.00 0.00 N ATOM 0 H HIS A 37 -1.048 -5.306 -0.284 1.00 0.00 H new ATOM 0 HA HIS A 37 -1.102 -2.696 0.212 1.00 0.00 H new ATOM 0 HB2 HIS A 37 0.765 -4.480 0.572 1.00 0.00 H new ATOM 0 HB3 HIS A 37 1.293 -4.172 -1.070 1.00 0.00 H new ATOM 0 HD2 HIS A 37 3.008 -2.245 -1.436 1.00 0.00 H new ATOM 0 HE1 HIS A 37 2.617 -0.269 2.206 1.00 0.00 H new ATOM 0 HE2 HIS A 37 3.980 -0.250 0.028 1.00 0.00 H new ATOM 547 N ARG A 38 -0.221 -2.730 -2.950 1.00 0.00 N ATOM 548 CA ARG A 38 -0.171 -1.816 -4.101 1.00 0.00 C ATOM 549 C ARG A 38 -1.552 -1.197 -4.359 1.00 0.00 C ATOM 550 O ARG A 38 -1.724 -0.004 -4.118 1.00 0.00 O ATOM 551 CB ARG A 38 0.379 -2.574 -5.317 1.00 0.00 C ATOM 552 CG ARG A 38 0.547 -1.694 -6.564 1.00 0.00 C ATOM 553 CD ARG A 38 1.522 -0.528 -6.365 1.00 0.00 C ATOM 554 NE ARG A 38 2.872 -1.022 -6.063 1.00 0.00 N ATOM 555 CZ ARG A 38 3.865 -0.176 -5.805 1.00 0.00 C ATOM 556 NH1 ARG A 38 3.681 1.132 -5.812 1.00 0.00 N ATOM 557 NH2 ARG A 38 5.062 -0.656 -5.537 1.00 0.00 N ATOM 0 H ARG A 38 0.010 -3.702 -3.156 1.00 0.00 H new ATOM 0 HA ARG A 38 0.501 -0.984 -3.893 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.344 -3.010 -5.057 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.291 -3.401 -5.553 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.897 -2.312 -7.390 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.426 -1.298 -6.853 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.548 0.088 -7.264 1.00 0.00 H new ATOM 0 HD3 ARG A 38 1.173 0.109 -5.552 1.00 0.00 H new ATOM 0 HE ARG A 38 3.050 -2.026 -6.051 1.00 0.00 H new ATOM 0 HH11 ARG A 38 2.759 1.516 -6.019 1.00 0.00 H new ATOM 0 HH12 ARG A 38 4.461 1.758 -5.610 1.00 0.00 H new ATOM 0 HH21 ARG A 38 5.217 -1.664 -5.529 1.00 0.00 H new ATOM 0 HH22 ARG A 38 5.834 -0.020 -5.337 1.00 0.00 H new ATOM 570 N CYS A 39 -2.553 -2.009 -4.704 1.00 0.00 N ATOM 571 CA CYS A 39 -3.921 -1.490 -4.916 1.00 0.00 C ATOM 572 C CYS A 39 -4.370 -0.391 -3.938 1.00 0.00 C ATOM 573 O CYS A 39 -4.896 0.646 -4.342 1.00 0.00 O ATOM 574 CB CYS A 39 -4.884 -2.673 -4.768 1.00 0.00 C ATOM 575 SG CYS A 39 -6.581 -2.066 -4.718 1.00 0.00 S ATOM 0 H CYS A 39 -2.454 -3.015 -4.843 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.927 -1.029 -5.904 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.758 -3.364 -5.601 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.658 -3.228 -3.857 1.00 0.00 H new ATOM 580 N CYS A 40 -4.191 -0.643 -2.645 1.00 0.00 N ATOM 581 CA CYS A 40 -4.706 0.272 -1.619 1.00 0.00 C ATOM 582 C CYS A 40 -3.988 1.631 -1.566 1.00 0.00 C ATOM 583 O CYS A 40 -4.541 2.594 -1.036 1.00 0.00 O ATOM 584 CB CYS A 40 -4.657 -0.453 -0.275 1.00 0.00 C ATOM 585 SG CYS A 40 -5.604 0.468 0.946 1.00 0.00 S ATOM 0 H CYS A 40 -3.701 -1.460 -2.281 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.732 0.531 -1.879 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.061 -1.460 -0.379 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.624 -0.557 0.055 1.00 0.00 H new ATOM 590 N GLU A 41 -2.720 1.698 -1.968 1.00 0.00 N ATOM 591 CA GLU A 41 -2.127 3.027 -2.208 1.00 0.00 C ATOM 592 C GLU A 41 -2.424 3.454 -3.653 1.00 0.00 C ATOM 593 O GLU A 41 -3.153 4.420 -3.871 1.00 0.00 O ATOM 594 CB GLU A 41 -0.630 3.058 -1.867 1.00 0.00 C ATOM 595 CG GLU A 41 -0.352 2.841 -0.375 1.00 0.00 C ATOM 596 CD GLU A 41 -0.894 3.976 0.484 1.00 0.00 C ATOM 597 OE1 GLU A 41 -1.988 3.941 1.043 1.00 0.00 O ATOM 598 OE2 GLU A 41 -0.019 5.027 0.558 1.00 0.00 O ATOM 0 H GLU A 41 -2.106 0.900 -2.129 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.585 3.754 -1.537 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.116 2.288 -2.443 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.213 4.017 -2.173 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.802 1.901 -0.057 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.723 2.750 -0.217 1.00 0.00 H new ATOM 606 N GLU A 42 -1.929 2.683 -4.623 1.00 0.00 N ATOM 607 CA GLU A 42 -2.071 3.016 -6.055 1.00 0.00 C ATOM 608 C GLU A 42 -3.313 3.841 -6.442 1.00 0.00 C ATOM 609 O GLU A 42 -3.200 4.969 -6.922 1.00 0.00 O ATOM 610 CB GLU A 42 -2.088 1.663 -6.789 1.00 0.00 C ATOM 611 CG GLU A 42 -2.094 1.778 -8.319 1.00 0.00 C ATOM 612 CD GLU A 42 -0.803 2.377 -8.859 1.00 0.00 C ATOM 613 OE1 GLU A 42 -0.652 3.576 -9.082 1.00 0.00 O ATOM 614 OE2 GLU A 42 0.158 1.423 -9.066 1.00 0.00 O ATOM 0 H GLU A 42 -1.421 1.816 -4.448 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.243 3.669 -6.332 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.216 1.085 -6.483 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -2.968 1.103 -6.474 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.243 0.790 -8.755 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.937 2.395 -8.631 1.00 0.00 H new ATOM 622 N GLN A 43 -4.498 3.271 -6.245 1.00 0.00 N ATOM 623 CA GLN A 43 -5.734 3.962 -6.637 1.00 0.00 C ATOM 624 C GLN A 43 -6.254 4.866 -5.510 1.00 0.00 C ATOM 625 O GLN A 43 -6.561 6.037 -5.736 1.00 0.00 O ATOM 626 CB GLN A 43 -6.769 2.895 -7.021 1.00 0.00 C ATOM 627 CG GLN A 43 -8.055 3.508 -7.585 1.00 0.00 C ATOM 628 CD GLN A 43 -9.066 2.428 -7.949 1.00 0.00 C ATOM 629 OE1 GLN A 43 -9.025 1.841 -9.029 1.00 0.00 O ATOM 630 NE2 GLN A 43 -9.992 2.149 -7.051 1.00 0.00 N ATOM 0 H GLN A 43 -4.634 2.351 -5.825 1.00 0.00 H new ATOM 0 HA GLN A 43 -5.540 4.615 -7.488 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -6.336 2.221 -7.760 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.010 2.294 -6.144 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -8.491 4.185 -6.850 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -7.821 4.103 -8.468 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -10.007 2.648 -6.162 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -10.693 1.434 -7.246 1.00 0.00 H new ATOM 639 N CYS A 44 -6.383 4.326 -4.301 1.00 0.00 N ATOM 640 CA CYS A 44 -6.941 5.110 -3.194 1.00 0.00 C ATOM 641 C CYS A 44 -5.921 6.127 -2.679 1.00 0.00 C ATOM 642 O CYS A 44 -4.831 5.786 -2.218 1.00 0.00 O ATOM 643 CB CYS A 44 -7.347 4.147 -2.084 1.00 0.00 C ATOM 644 SG CYS A 44 -8.088 5.044 -0.713 1.00 0.00 S ATOM 0 H CYS A 44 -6.117 3.371 -4.062 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.811 5.668 -3.539 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.054 3.414 -2.471 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.474 3.595 -1.736 1.00 0.00 H new