USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 250 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 HIS : no HD1:sc= 0.377 K(o=0.89,f=-0.8) USER MOD Set 1.2: A 39 TYR OH : rot -3:sc= 0.515 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -167:sc= -0.0408 (180deg=-0.39) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -1.01! C(o=-1!,f=-0.83!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot -58:sc= 0.984 USER MOD ----------------------------------------------------------------- ATOM 72 N LEU A 6 3.584 1.392 1.580 1.00 0.00 N ATOM 73 CA LEU A 6 3.787 0.401 2.675 1.00 0.00 C ATOM 74 C LEU A 6 5.121 -0.323 2.500 1.00 0.00 C ATOM 75 O LEU A 6 5.729 -0.287 1.448 1.00 0.00 O ATOM 76 CB LEU A 6 2.631 -0.593 2.542 1.00 0.00 C ATOM 77 CG LEU A 6 1.331 0.160 2.270 1.00 0.00 C ATOM 78 CD1 LEU A 6 0.165 -0.829 2.250 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.100 1.195 3.373 1.00 0.00 C ATOM 0 HA LEU A 6 3.806 0.881 3.654 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.833 -1.293 1.732 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.538 -1.181 3.455 1.00 0.00 H new ATOM 0 HG LEU A 6 1.399 0.664 1.306 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.764 -0.293 2.056 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.328 -1.568 1.465 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.098 -1.333 3.214 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.172 1.733 3.179 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.032 0.691 4.337 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.931 1.900 3.390 1.00 0.00 H new ATOM 91 N ASP A 7 5.572 -0.990 3.521 1.00 0.00 N ATOM 92 CA ASP A 7 6.858 -1.733 3.418 1.00 0.00 C ATOM 93 C ASP A 7 6.586 -3.140 2.884 1.00 0.00 C ATOM 94 O ASP A 7 7.421 -4.020 2.961 1.00 0.00 O ATOM 95 CB ASP A 7 7.397 -1.791 4.848 1.00 0.00 C ATOM 96 CG ASP A 7 8.921 -1.905 4.816 1.00 0.00 C ATOM 97 OD1 ASP A 7 9.511 -1.447 3.852 1.00 0.00 O ATOM 98 OD2 ASP A 7 9.474 -2.449 5.758 1.00 0.00 O ATOM 0 H ASP A 7 5.106 -1.054 4.426 1.00 0.00 H new ATOM 0 HA ASP A 7 7.570 -1.259 2.742 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.100 -0.897 5.396 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.969 -2.644 5.375 1.00 0.00 H new ATOM 103 N LEU A 8 5.415 -3.356 2.348 1.00 0.00 N ATOM 104 CA LEU A 8 5.071 -4.703 1.811 1.00 0.00 C ATOM 105 C LEU A 8 4.781 -4.618 0.310 1.00 0.00 C ATOM 106 O LEU A 8 4.390 -3.588 -0.203 1.00 0.00 O ATOM 107 CB LEU A 8 3.813 -5.127 2.573 1.00 0.00 C ATOM 108 CG LEU A 8 3.996 -4.869 4.071 1.00 0.00 C ATOM 109 CD1 LEU A 8 2.632 -4.887 4.761 1.00 0.00 C ATOM 110 CD2 LEU A 8 4.882 -5.961 4.673 1.00 0.00 C ATOM 0 H LEU A 8 4.680 -2.655 2.259 1.00 0.00 H new ATOM 0 HA LEU A 8 5.886 -5.416 1.939 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.950 -4.573 2.203 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.612 -6.184 2.400 1.00 0.00 H new ATOM 0 HG LEU A 8 4.466 -3.897 4.216 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.761 -4.703 5.828 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.998 -4.111 4.333 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.163 -5.860 4.615 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.012 -5.777 5.739 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.411 -6.933 4.527 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.855 -5.952 4.182 1.00 0.00 H new ATOM 122 N ALA A 9 4.969 -5.699 -0.394 1.00 0.00 N ATOM 123 CA ALA A 9 4.707 -5.693 -1.860 1.00 0.00 C ATOM 124 C ALA A 9 3.238 -6.022 -2.136 1.00 0.00 C ATOM 125 O ALA A 9 2.488 -6.357 -1.241 1.00 0.00 O ATOM 126 CB ALA A 9 5.616 -6.783 -2.423 1.00 0.00 C ATOM 0 H ALA A 9 5.294 -6.589 -0.016 1.00 0.00 H new ATOM 0 HA ALA A 9 4.903 -4.721 -2.313 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.484 -6.845 -3.503 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.655 -6.543 -2.197 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.359 -7.741 -1.971 1.00 0.00 H new ATOM 132 N CYS A 10 2.821 -5.931 -3.369 1.00 0.00 N ATOM 133 CA CYS A 10 1.401 -6.240 -3.699 1.00 0.00 C ATOM 134 C CYS A 10 1.279 -7.681 -4.204 1.00 0.00 C ATOM 135 O CYS A 10 2.238 -8.270 -4.664 1.00 0.00 O ATOM 136 CB CYS A 10 1.023 -5.246 -4.799 1.00 0.00 C ATOM 137 SG CYS A 10 1.848 -5.703 -6.345 1.00 0.00 S ATOM 0 H CYS A 10 3.401 -5.656 -4.161 1.00 0.00 H new ATOM 0 HA CYS A 10 0.745 -6.152 -2.833 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.058 -5.239 -4.941 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.312 -4.237 -4.506 1.00 0.00 H new ATOM 142 N GLY A 11 0.110 -8.254 -4.122 1.00 0.00 N ATOM 143 CA GLY A 11 -0.067 -9.655 -4.599 1.00 0.00 C ATOM 144 C GLY A 11 -1.266 -10.292 -3.896 1.00 0.00 C ATOM 145 O GLY A 11 -2.090 -10.936 -4.514 1.00 0.00 O ATOM 0 H GLY A 11 -0.730 -7.814 -3.746 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.219 -9.665 -5.678 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.834 -10.234 -4.398 1.00 0.00 H new ATOM 149 N ALA A 12 -1.371 -10.120 -2.607 1.00 0.00 N ATOM 150 CA ALA A 12 -2.518 -10.721 -1.868 1.00 0.00 C ATOM 151 C ALA A 12 -3.408 -9.621 -1.286 1.00 0.00 C ATOM 152 O ALA A 12 -2.930 -8.622 -0.786 1.00 0.00 O ATOM 153 CB ALA A 12 -1.880 -11.546 -0.751 1.00 0.00 C ATOM 0 H ALA A 12 -0.714 -9.590 -2.034 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.151 -11.330 -2.513 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.661 -12.023 -0.159 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.237 -12.311 -1.186 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.286 -10.894 -0.110 1.00 0.00 H new ATOM 159 N SER A 13 -4.699 -9.797 -1.349 1.00 0.00 N ATOM 160 CA SER A 13 -5.624 -8.761 -0.802 1.00 0.00 C ATOM 161 C SER A 13 -5.405 -8.589 0.704 1.00 0.00 C ATOM 162 O SER A 13 -4.993 -7.543 1.165 1.00 0.00 O ATOM 163 CB SER A 13 -7.028 -9.297 -1.079 1.00 0.00 C ATOM 164 OG SER A 13 -7.641 -8.507 -2.089 1.00 0.00 O ATOM 0 H SER A 13 -5.155 -10.614 -1.756 1.00 0.00 H new ATOM 0 HA SER A 13 -5.461 -7.785 -1.258 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.976 -10.338 -1.397 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.626 -9.271 -0.168 1.00 0.00 H new ATOM 0 HG SER A 13 -8.541 -8.849 -2.271 1.00 0.00 H new ATOM 170 N ARG A 14 -5.685 -9.606 1.474 1.00 0.00 N ATOM 171 CA ARG A 14 -5.500 -9.500 2.951 1.00 0.00 C ATOM 172 C ARG A 14 -4.064 -9.083 3.283 1.00 0.00 C ATOM 173 O ARG A 14 -3.794 -8.538 4.335 1.00 0.00 O ATOM 174 CB ARG A 14 -5.787 -10.902 3.491 1.00 0.00 C ATOM 175 CG ARG A 14 -4.898 -11.920 2.772 1.00 0.00 C ATOM 176 CD ARG A 14 -5.582 -13.290 2.776 1.00 0.00 C ATOM 177 NE ARG A 14 -6.132 -13.453 1.401 1.00 0.00 N ATOM 178 CZ ARG A 14 -7.109 -14.292 1.178 1.00 0.00 C ATOM 179 NH1 ARG A 14 -7.613 -14.993 2.160 1.00 0.00 N ATOM 180 NH2 ARG A 14 -7.581 -14.435 -0.030 1.00 0.00 N ATOM 0 H ARG A 14 -6.034 -10.506 1.144 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.157 -8.750 3.391 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.600 -10.935 4.564 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.837 -11.152 3.342 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.713 -11.597 1.747 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.928 -11.985 3.266 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.874 -14.084 3.014 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.373 -13.334 3.525 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.745 -12.908 0.631 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.244 -14.886 3.105 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.375 -15.647 1.981 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.187 -13.892 -0.799 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.343 -15.089 -0.205 1.00 0.00 H new ATOM 194 N GLU A 15 -3.141 -9.338 2.399 1.00 0.00 N ATOM 195 CA GLU A 15 -1.725 -8.959 2.672 1.00 0.00 C ATOM 196 C GLU A 15 -1.569 -7.433 2.688 1.00 0.00 C ATOM 197 O GLU A 15 -1.103 -6.860 3.652 1.00 0.00 O ATOM 198 CB GLU A 15 -0.925 -9.571 1.520 1.00 0.00 C ATOM 199 CG GLU A 15 0.468 -8.941 1.473 1.00 0.00 C ATOM 200 CD GLU A 15 1.402 -9.829 0.648 1.00 0.00 C ATOM 201 OE1 GLU A 15 2.005 -10.718 1.226 1.00 0.00 O ATOM 202 OE2 GLU A 15 1.496 -9.606 -0.547 1.00 0.00 O ATOM 0 H GLU A 15 -3.304 -9.792 1.500 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.384 -9.317 3.643 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.843 -10.650 1.653 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.443 -9.405 0.575 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.414 -7.945 1.034 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.860 -8.823 2.483 1.00 0.00 H new ATOM 209 N CYS A 16 -1.946 -6.773 1.627 1.00 0.00 N ATOM 210 CA CYS A 16 -1.807 -5.287 1.584 1.00 0.00 C ATOM 211 C CYS A 16 -3.018 -4.605 2.228 1.00 0.00 C ATOM 212 O CYS A 16 -2.960 -3.453 2.606 1.00 0.00 O ATOM 213 CB CYS A 16 -1.731 -4.945 0.099 1.00 0.00 C ATOM 214 SG CYS A 16 -0.010 -5.026 -0.450 1.00 0.00 S ATOM 0 H CYS A 16 -2.344 -7.196 0.789 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.931 -4.945 2.135 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.341 -5.641 -0.477 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.133 -3.947 -0.077 1.00 0.00 H new ATOM 219 N TYR A 17 -4.111 -5.302 2.359 1.00 0.00 N ATOM 220 CA TYR A 17 -5.316 -4.680 2.982 1.00 0.00 C ATOM 221 C TYR A 17 -5.092 -4.492 4.487 1.00 0.00 C ATOM 222 O TYR A 17 -5.378 -3.450 5.044 1.00 0.00 O ATOM 223 CB TYR A 17 -6.449 -5.675 2.724 1.00 0.00 C ATOM 224 CG TYR A 17 -7.679 -5.254 3.492 1.00 0.00 C ATOM 225 CD1 TYR A 17 -7.733 -5.433 4.879 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.766 -4.686 2.816 1.00 0.00 C ATOM 227 CE1 TYR A 17 -8.873 -5.043 5.591 1.00 0.00 C ATOM 228 CE2 TYR A 17 -9.906 -4.296 3.528 1.00 0.00 C ATOM 229 CZ TYR A 17 -9.959 -4.475 4.916 1.00 0.00 C ATOM 230 OH TYR A 17 -11.083 -4.091 5.618 1.00 0.00 O ATOM 0 H TYR A 17 -4.224 -6.272 2.064 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.538 -3.696 2.570 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.671 -5.720 1.658 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.143 -6.676 3.028 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.895 -5.872 5.400 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.725 -4.549 1.746 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.914 -5.180 6.661 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.744 -3.857 3.007 1.00 0.00 H new ATOM 0 HH TYR A 17 -11.743 -3.714 4.999 1.00 0.00 H new ATOM 240 N ASP A 18 -4.578 -5.495 5.143 1.00 0.00 N ATOM 241 CA ASP A 18 -4.324 -5.392 6.610 1.00 0.00 C ATOM 242 C ASP A 18 -3.451 -4.170 6.940 1.00 0.00 C ATOM 243 O ASP A 18 -3.792 -3.390 7.808 1.00 0.00 O ATOM 244 CB ASP A 18 -3.598 -6.695 6.967 1.00 0.00 C ATOM 245 CG ASP A 18 -2.840 -6.528 8.287 1.00 0.00 C ATOM 246 OD1 ASP A 18 -3.418 -5.990 9.216 1.00 0.00 O ATOM 247 OD2 ASP A 18 -1.693 -6.940 8.344 1.00 0.00 O ATOM 0 H ASP A 18 -4.321 -6.389 4.724 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.246 -5.261 7.177 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.317 -7.510 7.052 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.904 -6.964 6.171 1.00 0.00 H new ATOM 252 N PRO A 19 -2.343 -4.045 6.252 1.00 0.00 N ATOM 253 CA PRO A 19 -1.418 -2.908 6.506 1.00 0.00 C ATOM 254 C PRO A 19 -2.045 -1.570 6.100 1.00 0.00 C ATOM 255 O PRO A 19 -2.282 -0.713 6.930 1.00 0.00 O ATOM 256 CB PRO A 19 -0.201 -3.234 5.641 1.00 0.00 C ATOM 257 CG PRO A 19 -0.721 -4.136 4.571 1.00 0.00 C ATOM 258 CD PRO A 19 -1.847 -4.925 5.185 1.00 0.00 C ATOM 0 HA PRO A 19 -1.171 -2.798 7.562 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.236 -2.330 5.218 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.579 -3.722 6.225 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.073 -3.560 3.715 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.064 -4.799 4.208 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.625 -5.148 4.455 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.499 -5.879 5.581 1.00 0.00 H new ATOM 266 N CYS A 20 -2.314 -1.378 4.838 1.00 0.00 N ATOM 267 CA CYS A 20 -2.918 -0.089 4.399 1.00 0.00 C ATOM 268 C CYS A 20 -4.059 0.285 5.340 1.00 0.00 C ATOM 269 O CYS A 20 -4.345 1.446 5.563 1.00 0.00 O ATOM 270 CB CYS A 20 -3.445 -0.352 2.987 1.00 0.00 C ATOM 271 SG CYS A 20 -4.112 1.184 2.298 1.00 0.00 S ATOM 0 H CYS A 20 -2.142 -2.055 4.095 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.204 0.734 4.411 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.644 -0.730 2.352 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.220 -1.118 3.013 1.00 0.00 H new ATOM 276 N PHE A 21 -4.707 -0.698 5.897 1.00 0.00 N ATOM 277 CA PHE A 21 -5.834 -0.417 6.834 1.00 0.00 C ATOM 278 C PHE A 21 -5.303 0.199 8.129 1.00 0.00 C ATOM 279 O PHE A 21 -5.748 1.245 8.559 1.00 0.00 O ATOM 280 CB PHE A 21 -6.473 -1.777 7.114 1.00 0.00 C ATOM 281 CG PHE A 21 -7.466 -1.644 8.246 1.00 0.00 C ATOM 282 CD1 PHE A 21 -8.414 -0.614 8.229 1.00 0.00 C ATOM 283 CD2 PHE A 21 -7.437 -2.552 9.312 1.00 0.00 C ATOM 284 CE1 PHE A 21 -9.332 -0.491 9.279 1.00 0.00 C ATOM 285 CE2 PHE A 21 -8.356 -2.429 10.361 1.00 0.00 C ATOM 286 CZ PHE A 21 -9.304 -1.399 10.344 1.00 0.00 C ATOM 0 H PHE A 21 -4.506 -1.686 5.745 1.00 0.00 H new ATOM 0 HA PHE A 21 -6.550 0.289 6.413 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.973 -2.147 6.219 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.705 -2.505 7.374 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.437 0.085 7.406 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.706 -3.347 9.325 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -10.062 0.305 9.267 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.334 -3.129 11.183 1.00 0.00 H new ATOM 0 HZ PHE A 21 -10.014 -1.305 11.153 1.00 0.00 H new ATOM 296 N LYS A 22 -4.356 -0.442 8.755 1.00 0.00 N ATOM 297 CA LYS A 22 -3.797 0.103 10.022 1.00 0.00 C ATOM 298 C LYS A 22 -2.810 1.233 9.720 1.00 0.00 C ATOM 299 O LYS A 22 -2.361 1.932 10.607 1.00 0.00 O ATOM 300 CB LYS A 22 -3.075 -1.079 10.669 1.00 0.00 C ATOM 301 CG LYS A 22 -3.956 -2.326 10.586 1.00 0.00 C ATOM 302 CD LYS A 22 -4.108 -2.932 11.979 1.00 0.00 C ATOM 303 CE LYS A 22 -5.370 -2.375 12.646 1.00 0.00 C ATOM 304 NZ LYS A 22 -4.927 -1.149 13.372 1.00 0.00 N ATOM 0 H LYS A 22 -3.945 -1.322 8.443 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.567 0.519 10.671 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.125 -1.258 10.165 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.845 -0.852 11.710 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.934 -2.067 10.181 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.512 -3.054 9.907 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.170 -4.018 11.910 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.232 -2.701 12.585 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.134 -2.138 11.905 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.805 -3.102 13.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.677 -0.841 14.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.063 -1.358 13.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.732 -0.391 12.687 1.00 0.00 H new ATOM 318 N ALA A 23 -2.467 1.414 8.475 1.00 0.00 N ATOM 319 CA ALA A 23 -1.506 2.495 8.117 1.00 0.00 C ATOM 320 C ALA A 23 -2.247 3.814 7.887 1.00 0.00 C ATOM 321 O ALA A 23 -2.225 4.703 8.716 1.00 0.00 O ATOM 322 CB ALA A 23 -0.843 2.023 6.823 1.00 0.00 C ATOM 0 H ALA A 23 -2.810 0.860 7.690 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.778 2.675 8.908 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.119 2.768 6.493 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.334 1.075 6.999 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.603 1.889 6.053 1.00 0.00 H new ATOM 328 N PHE A 24 -2.901 3.949 6.766 1.00 0.00 N ATOM 329 CA PHE A 24 -3.639 5.213 6.483 1.00 0.00 C ATOM 330 C PHE A 24 -5.078 5.111 6.993 1.00 0.00 C ATOM 331 O PHE A 24 -5.878 6.006 6.807 1.00 0.00 O ATOM 332 CB PHE A 24 -3.615 5.354 4.962 1.00 0.00 C ATOM 333 CG PHE A 24 -2.208 5.138 4.455 1.00 0.00 C ATOM 334 CD1 PHE A 24 -1.165 5.956 4.907 1.00 0.00 C ATOM 335 CD2 PHE A 24 -1.948 4.120 3.530 1.00 0.00 C ATOM 336 CE1 PHE A 24 0.138 5.755 4.433 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.646 3.920 3.056 1.00 0.00 C ATOM 338 CZ PHE A 24 0.397 4.736 3.507 1.00 0.00 C ATOM 0 H PHE A 24 -2.956 3.240 6.035 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.189 6.074 6.978 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.291 4.629 4.509 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.969 6.344 4.673 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.365 6.741 5.621 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.752 3.489 3.182 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.943 6.385 4.781 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.447 3.135 2.342 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.401 4.581 3.142 1.00 0.00 H new ATOM 348 N GLY A 25 -5.415 4.025 7.632 1.00 0.00 N ATOM 349 CA GLY A 25 -6.803 3.866 8.150 1.00 0.00 C ATOM 350 C GLY A 25 -7.696 3.308 7.041 1.00 0.00 C ATOM 351 O GLY A 25 -8.465 2.390 7.251 1.00 0.00 O ATOM 0 H GLY A 25 -4.790 3.241 7.818 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.808 3.195 9.009 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.187 4.826 8.493 1.00 0.00 H new ATOM 355 N ARG A 26 -7.599 3.854 5.859 1.00 0.00 N ATOM 356 CA ARG A 26 -8.441 3.354 4.734 1.00 0.00 C ATOM 357 C ARG A 26 -7.652 2.345 3.894 1.00 0.00 C ATOM 358 O ARG A 26 -6.695 2.690 3.230 1.00 0.00 O ATOM 359 CB ARG A 26 -8.775 4.597 3.907 1.00 0.00 C ATOM 360 CG ARG A 26 -10.040 5.259 4.457 1.00 0.00 C ATOM 361 CD ARG A 26 -10.849 5.851 3.300 1.00 0.00 C ATOM 362 NE ARG A 26 -10.771 7.327 3.490 1.00 0.00 N ATOM 363 CZ ARG A 26 -11.517 7.915 4.387 1.00 0.00 C ATOM 364 NH1 ARG A 26 -12.333 7.213 5.126 1.00 0.00 N ATOM 365 NH2 ARG A 26 -11.447 9.210 4.545 1.00 0.00 N ATOM 0 H ARG A 26 -6.973 4.624 5.624 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.339 2.844 5.083 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.943 5.300 3.937 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.922 4.322 2.863 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.640 4.528 4.998 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.774 6.042 5.167 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.434 5.555 2.336 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.882 5.504 3.323 1.00 0.00 H new ATOM 0 HE ARG A 26 -10.133 7.880 2.918 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.390 6.202 5.004 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.914 7.676 5.825 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -10.811 9.760 3.968 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.029 9.671 5.245 1.00 0.00 H new ATOM 379 N ALA A 27 -8.044 1.100 3.923 1.00 0.00 N ATOM 380 CA ALA A 27 -7.314 0.068 3.130 1.00 0.00 C ATOM 381 C ALA A 27 -7.671 0.184 1.646 1.00 0.00 C ATOM 382 O ALA A 27 -8.401 -0.623 1.107 1.00 0.00 O ATOM 383 CB ALA A 27 -7.791 -1.271 3.692 1.00 0.00 C ATOM 0 H ALA A 27 -8.838 0.752 4.461 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.232 0.182 3.204 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.299 -2.085 3.160 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.545 -1.329 4.752 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.870 -1.355 3.565 1.00 0.00 H new ATOM 389 N HIS A 28 -7.156 1.182 0.982 1.00 0.00 N ATOM 390 CA HIS A 28 -7.458 1.353 -0.469 1.00 0.00 C ATOM 391 C HIS A 28 -6.203 1.831 -1.203 1.00 0.00 C ATOM 392 O HIS A 28 -5.884 3.004 -1.205 1.00 0.00 O ATOM 393 CB HIS A 28 -8.555 2.418 -0.521 1.00 0.00 C ATOM 394 CG HIS A 28 -9.231 2.384 -1.865 1.00 0.00 C ATOM 395 ND1 HIS A 28 -10.149 3.347 -2.253 1.00 0.00 N ATOM 396 CD2 HIS A 28 -9.132 1.513 -2.921 1.00 0.00 C ATOM 397 CE1 HIS A 28 -10.563 3.036 -3.495 1.00 0.00 C ATOM 398 NE2 HIS A 28 -9.974 1.927 -3.950 1.00 0.00 N ATOM 0 H HIS A 28 -6.538 1.888 1.382 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.775 0.425 -0.945 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.285 2.241 0.269 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.126 3.404 -0.343 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -8.498 0.639 -2.950 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -11.284 3.613 -4.056 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -10.111 1.480 -4.856 1.00 0.00 H new ATOM 406 N GLY A 29 -5.481 0.934 -1.819 1.00 0.00 N ATOM 407 CA GLY A 29 -4.244 1.350 -2.538 1.00 0.00 C ATOM 408 C GLY A 29 -3.997 0.441 -3.742 1.00 0.00 C ATOM 409 O GLY A 29 -4.727 -0.498 -3.990 1.00 0.00 O ATOM 0 H GLY A 29 -5.693 -0.063 -1.855 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.338 2.384 -2.868 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.391 1.308 -1.861 1.00 0.00 H new ATOM 413 N LYS A 30 -2.967 0.721 -4.491 1.00 0.00 N ATOM 414 CA LYS A 30 -2.656 -0.115 -5.686 1.00 0.00 C ATOM 415 C LYS A 30 -1.274 -0.757 -5.537 1.00 0.00 C ATOM 416 O LYS A 30 -0.771 -0.917 -4.445 1.00 0.00 O ATOM 417 CB LYS A 30 -2.662 0.861 -6.861 1.00 0.00 C ATOM 418 CG LYS A 30 -4.066 1.442 -7.039 1.00 0.00 C ATOM 419 CD LYS A 30 -4.569 1.137 -8.452 1.00 0.00 C ATOM 420 CE LYS A 30 -4.688 -0.378 -8.641 1.00 0.00 C ATOM 421 NZ LYS A 30 -6.077 -0.714 -8.219 1.00 0.00 N ATOM 0 H LYS A 30 -2.324 1.496 -4.327 1.00 0.00 H new ATOM 0 HA LYS A 30 -3.373 -0.925 -5.820 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.945 1.663 -6.684 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.351 0.351 -7.772 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.744 1.015 -6.300 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.049 2.519 -6.872 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -5.537 1.611 -8.614 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.883 1.553 -9.190 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.512 -0.661 -9.679 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.953 -0.910 -8.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.233 -1.737 -8.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.214 -0.440 -7.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.755 -0.199 -8.816 1.00 0.00 H new ATOM 435 N CYS A 31 -0.656 -1.120 -6.630 1.00 0.00 N ATOM 436 CA CYS A 31 0.696 -1.746 -6.553 1.00 0.00 C ATOM 437 C CYS A 31 1.711 -0.898 -7.325 1.00 0.00 C ATOM 438 O CYS A 31 1.946 -1.107 -8.499 1.00 0.00 O ATOM 439 CB CYS A 31 0.535 -3.118 -7.208 1.00 0.00 C ATOM 440 SG CYS A 31 2.146 -3.940 -7.286 1.00 0.00 S ATOM 0 H CYS A 31 -1.029 -1.010 -7.573 1.00 0.00 H new ATOM 0 HA CYS A 31 1.059 -1.825 -5.528 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.168 -3.725 -6.638 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.121 -3.008 -8.211 1.00 0.00 H new ATOM 445 N MET A 32 2.310 0.060 -6.673 1.00 0.00 N ATOM 446 CA MET A 32 3.305 0.927 -7.366 1.00 0.00 C ATOM 447 C MET A 32 4.705 0.306 -7.288 1.00 0.00 C ATOM 448 O MET A 32 5.255 0.124 -6.220 1.00 0.00 O ATOM 449 CB MET A 32 3.262 2.254 -6.606 1.00 0.00 C ATOM 450 CG MET A 32 2.904 3.387 -7.570 1.00 0.00 C ATOM 451 SD MET A 32 3.800 4.887 -7.100 1.00 0.00 S ATOM 452 CE MET A 32 4.206 5.440 -8.774 1.00 0.00 C ATOM 0 H MET A 32 2.153 0.280 -5.689 1.00 0.00 H new ATOM 0 HA MET A 32 3.078 1.052 -8.425 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.527 2.201 -5.803 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.228 2.450 -6.142 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.159 3.104 -8.591 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.830 3.571 -7.549 1.00 0.00 H new ATOM 0 HE1 MET A 32 4.772 6.370 -8.723 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.805 4.678 -9.274 1.00 0.00 H new ATOM 0 HE3 MET A 32 3.287 5.605 -9.336 1.00 0.00 H new ATOM 462 N ASN A 33 5.287 -0.012 -8.413 1.00 0.00 N ATOM 463 CA ASN A 33 6.655 -0.614 -8.410 1.00 0.00 C ATOM 464 C ASN A 33 6.682 -1.896 -7.573 1.00 0.00 C ATOM 465 O ASN A 33 7.581 -2.113 -6.786 1.00 0.00 O ATOM 466 CB ASN A 33 7.551 0.454 -7.784 1.00 0.00 C ATOM 467 CG ASN A 33 8.000 1.437 -8.866 1.00 0.00 C ATOM 468 OD1 ASN A 33 7.327 2.412 -9.132 1.00 0.00 O ATOM 469 ND2 ASN A 33 9.115 1.220 -9.508 1.00 0.00 N ATOM 0 H ASN A 33 4.875 0.119 -9.337 1.00 0.00 H new ATOM 0 HA ASN A 33 6.982 -0.892 -9.412 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.011 0.982 -6.998 1.00 0.00 H new ATOM 0 HB3 ASN A 33 8.419 -0.012 -7.317 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.421 1.869 -10.233 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.681 0.401 -9.285 1.00 0.00 H new ATOM 476 N ASN A 34 5.702 -2.745 -7.738 1.00 0.00 N ATOM 477 CA ASN A 34 5.660 -4.019 -6.957 1.00 0.00 C ATOM 478 C ASN A 34 5.358 -3.739 -5.480 1.00 0.00 C ATOM 479 O ASN A 34 5.272 -4.645 -4.675 1.00 0.00 O ATOM 480 CB ASN A 34 7.048 -4.647 -7.114 1.00 0.00 C ATOM 481 CG ASN A 34 7.513 -4.516 -8.566 1.00 0.00 C ATOM 482 OD1 ASN A 34 8.654 -4.186 -8.822 1.00 0.00 O ATOM 483 ND2 ASN A 34 6.672 -4.763 -9.532 1.00 0.00 N ATOM 0 H ASN A 34 4.924 -2.611 -8.384 1.00 0.00 H new ATOM 0 HA ASN A 34 4.875 -4.684 -7.317 1.00 0.00 H new ATOM 0 HB2 ASN A 34 7.758 -4.155 -6.449 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.017 -5.698 -6.825 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.972 -4.679 -10.503 1.00 0.00 H new ATOM 0 HD22 ASN A 34 5.714 -5.040 -9.316 1.00 0.00 H new ATOM 490 N LYS A 35 5.182 -2.498 -5.118 1.00 0.00 N ATOM 491 CA LYS A 35 4.870 -2.176 -3.697 1.00 0.00 C ATOM 492 C LYS A 35 3.442 -1.635 -3.602 1.00 0.00 C ATOM 493 O LYS A 35 2.937 -1.032 -4.528 1.00 0.00 O ATOM 494 CB LYS A 35 5.887 -1.109 -3.286 1.00 0.00 C ATOM 495 CG LYS A 35 7.237 -1.770 -2.989 1.00 0.00 C ATOM 496 CD LYS A 35 7.136 -2.599 -1.705 1.00 0.00 C ATOM 497 CE LYS A 35 8.372 -3.492 -1.576 1.00 0.00 C ATOM 498 NZ LYS A 35 8.736 -3.442 -0.132 1.00 0.00 N ATOM 0 H LYS A 35 5.241 -1.694 -5.743 1.00 0.00 H new ATOM 0 HA LYS A 35 4.932 -3.048 -3.046 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.999 -0.373 -4.082 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.532 -0.574 -2.405 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.532 -2.408 -3.823 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.010 -1.009 -2.882 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.058 -1.941 -0.840 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.233 -3.210 -1.724 1.00 0.00 H new ATOM 0 HE2 LYS A 35 8.156 -4.512 -1.893 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.188 -3.129 -2.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.576 -4.032 0.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.943 -2.460 0.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.943 -3.800 0.438 1.00 0.00 H new ATOM 512 N CYS A 36 2.777 -1.860 -2.505 1.00 0.00 N ATOM 513 CA CYS A 36 1.374 -1.371 -2.380 1.00 0.00 C ATOM 514 C CYS A 36 1.332 0.116 -2.012 1.00 0.00 C ATOM 515 O CYS A 36 1.885 0.539 -1.016 1.00 0.00 O ATOM 516 CB CYS A 36 0.758 -2.221 -1.271 1.00 0.00 C ATOM 517 SG CYS A 36 0.068 -3.729 -1.993 1.00 0.00 S ATOM 0 H CYS A 36 3.140 -2.358 -1.693 1.00 0.00 H new ATOM 0 HA CYS A 36 0.830 -1.462 -3.320 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.514 -2.472 -0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.022 -1.660 -0.757 1.00 0.00 H new ATOM 522 N ARG A 37 0.663 0.908 -2.809 1.00 0.00 N ATOM 523 CA ARG A 37 0.560 2.367 -2.511 1.00 0.00 C ATOM 524 C ARG A 37 -0.904 2.735 -2.265 1.00 0.00 C ATOM 525 O ARG A 37 -1.770 2.428 -3.060 1.00 0.00 O ATOM 526 CB ARG A 37 1.086 3.071 -3.762 1.00 0.00 C ATOM 527 CG ARG A 37 1.256 4.564 -3.472 1.00 0.00 C ATOM 528 CD ARG A 37 0.152 5.353 -4.180 1.00 0.00 C ATOM 529 NE ARG A 37 0.516 6.784 -3.982 1.00 0.00 N ATOM 530 CZ ARG A 37 -0.012 7.708 -4.741 1.00 0.00 C ATOM 531 NH1 ARG A 37 -0.861 7.382 -5.678 1.00 0.00 N ATOM 532 NH2 ARG A 37 0.312 8.960 -4.564 1.00 0.00 N ATOM 0 H ARG A 37 0.182 0.606 -3.656 1.00 0.00 H new ATOM 0 HA ARG A 37 1.124 2.653 -1.623 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.039 2.637 -4.063 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.394 2.927 -4.592 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.213 4.743 -2.398 1.00 0.00 H new ATOM 0 HG3 ARG A 37 2.235 4.902 -3.813 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.103 5.101 -5.239 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.827 5.132 -3.754 1.00 0.00 H new ATOM 0 HE ARG A 37 1.179 7.044 -3.252 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.114 6.404 -5.819 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -1.271 8.105 -6.269 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.977 9.217 -3.834 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -0.099 9.682 -5.156 1.00 0.00 H new ATOM 546 N CYS A 38 -1.194 3.380 -1.170 1.00 0.00 N ATOM 547 CA CYS A 38 -2.610 3.747 -0.885 1.00 0.00 C ATOM 548 C CYS A 38 -2.823 5.256 -1.036 1.00 0.00 C ATOM 549 O CYS A 38 -1.912 6.043 -0.878 1.00 0.00 O ATOM 550 CB CYS A 38 -2.846 3.317 0.563 1.00 0.00 C ATOM 551 SG CYS A 38 -3.001 1.514 0.643 1.00 0.00 S ATOM 0 H CYS A 38 -0.517 3.668 -0.464 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.301 3.265 -1.577 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.020 3.649 1.191 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.750 3.787 0.950 1.00 0.00 H new ATOM 556 N TYR A 39 -4.027 5.660 -1.335 1.00 0.00 N ATOM 557 CA TYR A 39 -4.317 7.114 -1.491 1.00 0.00 C ATOM 558 C TYR A 39 -5.573 7.480 -0.696 1.00 0.00 C ATOM 559 O TYR A 39 -6.552 6.761 -0.701 1.00 0.00 O ATOM 560 CB TYR A 39 -4.546 7.327 -2.991 1.00 0.00 C ATOM 561 CG TYR A 39 -5.342 6.175 -3.561 1.00 0.00 C ATOM 562 CD1 TYR A 39 -6.721 6.096 -3.335 1.00 0.00 C ATOM 563 CD2 TYR A 39 -4.697 5.188 -4.315 1.00 0.00 C ATOM 564 CE1 TYR A 39 -7.456 5.028 -3.865 1.00 0.00 C ATOM 565 CE2 TYR A 39 -5.431 4.121 -4.845 1.00 0.00 C ATOM 566 CZ TYR A 39 -6.810 4.040 -4.620 1.00 0.00 C ATOM 567 OH TYR A 39 -7.533 2.987 -5.142 1.00 0.00 O ATOM 0 H TYR A 39 -4.826 5.043 -1.479 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.505 7.739 -1.119 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.077 8.264 -3.157 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.589 7.408 -3.506 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -7.218 6.858 -2.753 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -3.633 5.250 -4.488 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -8.520 4.966 -3.692 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -4.933 3.360 -5.428 1.00 0.00 H new ATOM 0 HH TYR A 39 -8.467 3.056 -4.852 1.00 0.00 H new ATOM 577 N THR A 40 -5.551 8.589 -0.009 1.00 0.00 N ATOM 578 CA THR A 40 -6.744 8.993 0.790 1.00 0.00 C ATOM 579 C THR A 40 -7.050 10.478 0.578 1.00 0.00 C ATOM 580 O THR A 40 -6.777 10.971 -0.503 1.00 0.00 O ATOM 581 CB THR A 40 -6.353 8.729 2.245 1.00 0.00 C ATOM 582 OG1 THR A 40 -7.267 9.395 3.106 1.00 0.00 O ATOM 583 CG2 THR A 40 -4.938 9.250 2.498 1.00 0.00 C ATOM 584 OXT THR A 40 -7.552 11.096 1.503 1.00 0.00 O ATOM 0 H THR A 40 -4.761 9.232 0.034 1.00 0.00 H new ATOM 0 HA THR A 40 -7.639 8.442 0.500 1.00 0.00 H new ATOM 0 HB THR A 40 -6.382 7.657 2.441 1.00 0.00 H new ATOM 0 HG1 THR A 40 -7.269 10.354 2.903 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.661 9.061 3.535 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.238 8.739 1.837 1.00 0.00 H new ATOM 0 HG23 THR A 40 -4.905 10.322 2.303 1.00 0.00 H new