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= 0.371 K(o=1.2,f=-10!) USER MOD Set 1.2: A 39 TYR OH : rot 26:sc= 0.821 USER MOD Single : A 13 SER OG : rot 180:sc= 0.121 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.216 K(o=-0.22,f=-1.4!) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.0524 F(o=-1.3,f=-0.052) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 2:sc= 0.872 USER MOD ----------------------------------------------------------------- ATOM 72 N LEU A 6 3.639 2.000 1.820 1.00 0.00 N ATOM 73 CA LEU A 6 4.142 0.964 2.770 1.00 0.00 C ATOM 74 C LEU A 6 5.486 0.414 2.291 1.00 0.00 C ATOM 75 O LEU A 6 5.904 0.646 1.174 1.00 0.00 O ATOM 76 CB LEU A 6 3.086 -0.144 2.764 1.00 0.00 C ATOM 77 CG LEU A 6 1.728 0.434 3.161 1.00 0.00 C ATOM 78 CD1 LEU A 6 0.760 -0.707 3.482 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.891 1.321 4.397 1.00 0.00 C ATOM 0 HA LEU A 6 4.297 1.372 3.769 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.024 -0.595 1.774 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.372 -0.935 3.457 1.00 0.00 H new ATOM 0 HG LEU A 6 1.333 1.027 2.336 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.208 -0.294 3.765 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.641 -1.341 2.604 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.157 -1.300 4.306 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.922 1.733 4.680 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.287 0.728 5.221 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.580 2.135 4.172 1.00 0.00 H new ATOM 91 N ASP A 7 6.162 -0.320 3.128 1.00 0.00 N ATOM 92 CA ASP A 7 7.475 -0.897 2.726 1.00 0.00 C ATOM 93 C ASP A 7 7.277 -2.327 2.220 1.00 0.00 C ATOM 94 O ASP A 7 8.221 -3.070 2.037 1.00 0.00 O ATOM 95 CB ASP A 7 8.315 -0.890 4.003 1.00 0.00 C ATOM 96 CG ASP A 7 9.644 -1.604 3.748 1.00 0.00 C ATOM 97 OD1 ASP A 7 10.062 -1.646 2.602 1.00 0.00 O ATOM 98 OD2 ASP A 7 10.221 -2.098 4.703 1.00 0.00 O ATOM 0 H ASP A 7 5.862 -0.546 4.076 1.00 0.00 H new ATOM 0 HA ASP A 7 7.953 -0.335 1.924 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.498 0.135 4.324 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.774 -1.385 4.809 1.00 0.00 H new ATOM 103 N LEU A 8 6.050 -2.720 2.001 1.00 0.00 N ATOM 104 CA LEU A 8 5.784 -4.107 1.517 1.00 0.00 C ATOM 105 C LEU A 8 5.754 -4.156 -0.010 1.00 0.00 C ATOM 106 O LEU A 8 5.122 -3.343 -0.657 1.00 0.00 O ATOM 107 CB LEU A 8 4.406 -4.464 2.075 1.00 0.00 C ATOM 108 CG LEU A 8 4.405 -4.298 3.593 1.00 0.00 C ATOM 109 CD1 LEU A 8 2.978 -4.021 4.071 1.00 0.00 C ATOM 110 CD2 LEU A 8 4.922 -5.584 4.241 1.00 0.00 C ATOM 0 H LEU A 8 5.221 -2.141 2.136 1.00 0.00 H new ATOM 0 HA LEU A 8 6.560 -4.800 1.841 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.646 -3.823 1.629 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.152 -5.491 1.812 1.00 0.00 H new ATOM 0 HG LEU A 8 5.049 -3.465 3.873 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.974 -3.902 5.154 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.609 -3.108 3.604 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.333 -4.856 3.795 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.923 -5.470 5.325 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.275 -6.416 3.964 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.937 -5.783 3.896 1.00 0.00 H new ATOM 122 N ALA A 9 6.414 -5.118 -0.589 1.00 0.00 N ATOM 123 CA ALA A 9 6.406 -5.237 -2.073 1.00 0.00 C ATOM 124 C ALA A 9 5.031 -5.734 -2.525 1.00 0.00 C ATOM 125 O ALA A 9 4.535 -6.730 -2.038 1.00 0.00 O ATOM 126 CB ALA A 9 7.486 -6.270 -2.390 1.00 0.00 C ATOM 0 H ALA A 9 6.959 -5.828 -0.099 1.00 0.00 H new ATOM 0 HA ALA A 9 6.597 -4.291 -2.580 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.544 -6.416 -3.469 1.00 0.00 H new ATOM 0 HB2 ALA A 9 8.448 -5.916 -2.019 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.237 -7.216 -1.909 1.00 0.00 H new ATOM 132 N CYS A 10 4.401 -5.046 -3.435 1.00 0.00 N ATOM 133 CA CYS A 10 3.051 -5.488 -3.884 1.00 0.00 C ATOM 134 C CYS A 10 3.109 -6.889 -4.495 1.00 0.00 C ATOM 135 O CYS A 10 3.999 -7.220 -5.253 1.00 0.00 O ATOM 136 CB CYS A 10 2.608 -4.454 -4.918 1.00 0.00 C ATOM 137 SG CYS A 10 3.528 -4.686 -6.457 1.00 0.00 S ATOM 0 H CYS A 10 4.758 -4.203 -3.885 1.00 0.00 H new ATOM 0 HA CYS A 10 2.349 -5.550 -3.052 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.539 -4.550 -5.106 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.775 -3.448 -4.533 1.00 0.00 H new ATOM 142 N GLY A 11 2.154 -7.709 -4.159 1.00 0.00 N ATOM 143 CA GLY A 11 2.114 -9.099 -4.693 1.00 0.00 C ATOM 144 C GLY A 11 0.807 -9.751 -4.241 1.00 0.00 C ATOM 145 O GLY A 11 0.193 -10.511 -4.963 1.00 0.00 O ATOM 0 H GLY A 11 1.388 -7.472 -3.528 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.177 -9.089 -5.781 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.968 -9.670 -4.329 1.00 0.00 H new ATOM 149 N ALA A 12 0.374 -9.441 -3.047 1.00 0.00 N ATOM 150 CA ALA A 12 -0.902 -10.015 -2.532 1.00 0.00 C ATOM 151 C ALA A 12 -1.792 -8.884 -2.000 1.00 0.00 C ATOM 152 O ALA A 12 -1.525 -8.303 -0.965 1.00 0.00 O ATOM 153 CB ALA A 12 -0.489 -10.962 -1.403 1.00 0.00 C ATOM 0 H ALA A 12 0.853 -8.811 -2.404 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.470 -10.539 -3.301 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.377 -11.424 -0.973 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.167 -11.737 -1.800 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.038 -10.400 -0.631 1.00 0.00 H new ATOM 159 N SER A 13 -2.837 -8.559 -2.713 1.00 0.00 N ATOM 160 CA SER A 13 -3.741 -7.456 -2.270 1.00 0.00 C ATOM 161 C SER A 13 -4.036 -7.555 -0.770 1.00 0.00 C ATOM 162 O SER A 13 -4.113 -6.558 -0.078 1.00 0.00 O ATOM 163 CB SER A 13 -5.021 -7.646 -3.083 1.00 0.00 C ATOM 164 OG SER A 13 -4.689 -8.147 -4.371 1.00 0.00 O ATOM 0 H SER A 13 -3.105 -9.011 -3.587 1.00 0.00 H new ATOM 0 HA SER A 13 -3.292 -6.476 -2.429 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.691 -8.338 -2.572 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.552 -6.698 -3.174 1.00 0.00 H new ATOM 0 HG SER A 13 -5.508 -8.272 -4.895 1.00 0.00 H new ATOM 170 N ARG A 14 -4.206 -8.744 -0.260 1.00 0.00 N ATOM 171 CA ARG A 14 -4.499 -8.892 1.197 1.00 0.00 C ATOM 172 C ARG A 14 -3.287 -8.460 2.026 1.00 0.00 C ATOM 173 O ARG A 14 -3.403 -7.693 2.962 1.00 0.00 O ATOM 174 CB ARG A 14 -4.776 -10.381 1.399 1.00 0.00 C ATOM 175 CG ARG A 14 -6.109 -10.559 2.128 1.00 0.00 C ATOM 176 CD ARG A 14 -7.006 -11.502 1.324 1.00 0.00 C ATOM 177 NE ARG A 14 -7.965 -10.611 0.617 1.00 0.00 N ATOM 178 CZ ARG A 14 -9.020 -11.114 0.034 1.00 0.00 C ATOM 179 NH1 ARG A 14 -9.253 -12.398 0.094 1.00 0.00 N ATOM 180 NH2 ARG A 14 -9.844 -10.333 -0.608 1.00 0.00 N ATOM 0 H ARG A 14 -4.155 -9.617 -0.785 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.340 -8.274 1.511 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.806 -10.890 0.436 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.971 -10.836 1.975 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.939 -10.964 3.126 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.599 -9.593 2.255 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.424 -12.094 0.618 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.526 -12.204 1.976 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.798 -9.605 0.588 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.610 -13.010 0.597 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.078 -12.789 -0.362 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.664 -9.330 -0.655 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.668 -10.725 -1.064 1.00 0.00 H new ATOM 194 N GLU A 15 -2.127 -8.951 1.690 1.00 0.00 N ATOM 195 CA GLU A 15 -0.903 -8.579 2.455 1.00 0.00 C ATOM 196 C GLU A 15 -0.824 -7.062 2.639 1.00 0.00 C ATOM 197 O GLU A 15 -0.546 -6.575 3.714 1.00 0.00 O ATOM 198 CB GLU A 15 0.262 -9.070 1.598 1.00 0.00 C ATOM 199 CG GLU A 15 1.456 -9.390 2.498 1.00 0.00 C ATOM 200 CD GLU A 15 1.933 -10.818 2.226 1.00 0.00 C ATOM 201 OE1 GLU A 15 1.855 -11.239 1.084 1.00 0.00 O ATOM 202 OE2 GLU A 15 2.366 -11.466 3.165 1.00 0.00 O ATOM 0 H GLU A 15 -1.973 -9.597 0.915 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.896 -9.018 3.452 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.033 -9.957 1.038 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.537 -8.309 0.868 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.265 -8.684 2.312 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.174 -9.283 3.545 1.00 0.00 H new ATOM 209 N CYS A 16 -1.061 -6.312 1.598 1.00 0.00 N ATOM 210 CA CYS A 16 -0.996 -4.826 1.721 1.00 0.00 C ATOM 211 C CYS A 16 -2.306 -4.290 2.307 1.00 0.00 C ATOM 212 O CYS A 16 -2.369 -3.184 2.805 1.00 0.00 O ATOM 213 CB CYS A 16 -0.801 -4.317 0.291 1.00 0.00 C ATOM 214 SG CYS A 16 0.839 -4.799 -0.308 1.00 0.00 S ATOM 0 H CYS A 16 -1.296 -6.662 0.669 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.193 -4.500 2.382 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.572 -4.728 -0.360 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.905 -3.232 0.263 1.00 0.00 H new ATOM 219 N TYR A 17 -3.352 -5.070 2.250 1.00 0.00 N ATOM 220 CA TYR A 17 -4.664 -4.619 2.801 1.00 0.00 C ATOM 221 C TYR A 17 -4.610 -4.581 4.336 1.00 0.00 C ATOM 222 O TYR A 17 -5.007 -3.615 4.956 1.00 0.00 O ATOM 223 CB TYR A 17 -5.664 -5.667 2.290 1.00 0.00 C ATOM 224 CG TYR A 17 -6.850 -5.790 3.222 1.00 0.00 C ATOM 225 CD1 TYR A 17 -7.357 -4.663 3.882 1.00 0.00 C ATOM 226 CD2 TYR A 17 -7.445 -7.042 3.419 1.00 0.00 C ATOM 227 CE1 TYR A 17 -8.458 -4.791 4.740 1.00 0.00 C ATOM 228 CE2 TYR A 17 -8.544 -7.169 4.275 1.00 0.00 C ATOM 229 CZ TYR A 17 -9.050 -6.045 4.936 1.00 0.00 C ATOM 230 OH TYR A 17 -10.134 -6.172 5.782 1.00 0.00 O ATOM 0 H TYR A 17 -3.355 -6.005 1.843 1.00 0.00 H new ATOM 0 HA TYR A 17 -4.940 -3.612 2.489 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.008 -5.390 1.294 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.168 -6.633 2.199 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.900 -3.696 3.730 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -7.055 -7.911 2.909 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.850 -3.923 5.250 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.002 -8.135 4.426 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.424 -7.108 5.804 1.00 0.00 H new ATOM 240 N ASP A 18 -4.119 -5.620 4.951 1.00 0.00 N ATOM 241 CA ASP A 18 -4.036 -5.637 6.441 1.00 0.00 C ATOM 242 C ASP A 18 -3.326 -4.378 6.967 1.00 0.00 C ATOM 243 O ASP A 18 -3.834 -3.694 7.836 1.00 0.00 O ATOM 244 CB ASP A 18 -3.219 -6.888 6.766 1.00 0.00 C ATOM 245 CG ASP A 18 -4.163 -8.028 7.150 1.00 0.00 C ATOM 246 OD1 ASP A 18 -4.988 -7.819 8.024 1.00 0.00 O ATOM 247 OD2 ASP A 18 -4.046 -9.091 6.562 1.00 0.00 O ATOM 0 H ASP A 18 -3.771 -6.459 4.488 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.022 -5.649 6.906 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.616 -7.175 5.905 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.529 -6.682 7.584 1.00 0.00 H new ATOM 252 N PRO A 19 -2.164 -4.120 6.425 1.00 0.00 N ATOM 253 CA PRO A 19 -1.361 -2.941 6.845 1.00 0.00 C ATOM 254 C PRO A 19 -1.978 -1.634 6.332 1.00 0.00 C ATOM 255 O PRO A 19 -2.281 -0.739 7.096 1.00 0.00 O ATOM 256 CB PRO A 19 -0.002 -3.187 6.192 1.00 0.00 C ATOM 257 CG PRO A 19 -0.284 -4.074 5.026 1.00 0.00 C ATOM 258 CD PRO A 19 -1.493 -4.897 5.379 1.00 0.00 C ATOM 0 HA PRO A 19 -1.306 -2.836 7.929 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.457 -2.251 5.873 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.690 -3.660 6.889 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.469 -3.484 4.129 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.571 -4.716 4.815 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.141 -5.044 4.515 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.210 -5.887 5.738 1.00 0.00 H new ATOM 266 N CYS A 20 -2.157 -1.516 5.047 1.00 0.00 N ATOM 267 CA CYS A 20 -2.743 -0.265 4.484 1.00 0.00 C ATOM 268 C CYS A 20 -4.053 0.066 5.197 1.00 0.00 C ATOM 269 O CYS A 20 -4.373 1.214 5.436 1.00 0.00 O ATOM 270 CB CYS A 20 -2.998 -0.580 3.009 1.00 0.00 C ATOM 271 SG CYS A 20 -3.735 0.861 2.199 1.00 0.00 S ATOM 0 H CYS A 20 -1.923 -2.232 4.360 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.086 0.596 4.609 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.063 -0.848 2.517 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.663 -1.439 2.920 1.00 0.00 H new ATOM 276 N PHE A 21 -4.810 -0.938 5.537 1.00 0.00 N ATOM 277 CA PHE A 21 -6.107 -0.697 6.233 1.00 0.00 C ATOM 278 C PHE A 21 -5.864 -0.203 7.662 1.00 0.00 C ATOM 279 O PHE A 21 -6.578 0.641 8.165 1.00 0.00 O ATOM 280 CB PHE A 21 -6.806 -2.057 6.249 1.00 0.00 C ATOM 281 CG PHE A 21 -8.108 -1.945 7.004 1.00 0.00 C ATOM 282 CD1 PHE A 21 -9.281 -1.578 6.332 1.00 0.00 C ATOM 283 CD2 PHE A 21 -8.142 -2.209 8.378 1.00 0.00 C ATOM 284 CE1 PHE A 21 -10.488 -1.476 7.036 1.00 0.00 C ATOM 285 CE2 PHE A 21 -9.348 -2.106 9.081 1.00 0.00 C ATOM 286 CZ PHE A 21 -10.521 -1.740 8.410 1.00 0.00 C ATOM 0 H PHE A 21 -4.587 -1.918 5.363 1.00 0.00 H new ATOM 0 HA PHE A 21 -6.705 0.065 5.734 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.992 -2.394 5.229 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.164 -2.802 6.719 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -9.255 -1.374 5.272 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -7.238 -2.492 8.896 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -11.393 -1.194 6.518 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -9.374 -2.309 10.141 1.00 0.00 H new ATOM 0 HZ PHE A 21 -11.451 -1.661 8.953 1.00 0.00 H new ATOM 296 N LYS A 22 -4.868 -0.727 8.322 1.00 0.00 N ATOM 297 CA LYS A 22 -4.589 -0.290 9.723 1.00 0.00 C ATOM 298 C LYS A 22 -3.713 0.968 9.739 1.00 0.00 C ATOM 299 O LYS A 22 -3.809 1.788 10.631 1.00 0.00 O ATOM 300 CB LYS A 22 -3.844 -1.464 10.358 1.00 0.00 C ATOM 301 CG LYS A 22 -4.854 -2.457 10.934 1.00 0.00 C ATOM 302 CD LYS A 22 -4.278 -3.873 10.864 1.00 0.00 C ATOM 303 CE LYS A 22 -5.413 -4.892 10.993 1.00 0.00 C ATOM 304 NZ LYS A 22 -5.544 -5.141 12.455 1.00 0.00 N ATOM 0 H LYS A 22 -4.235 -1.438 7.954 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.504 -0.038 10.260 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.218 -1.956 9.614 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.181 -1.105 11.145 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.085 -2.198 11.967 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.789 -2.406 10.376 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.751 -4.017 9.921 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.550 -4.021 11.661 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.341 -4.504 10.574 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.181 -5.811 10.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.304 -5.831 12.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.648 -5.517 12.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.772 -4.250 12.940 1.00 0.00 H new ATOM 318 N ALA A 23 -2.854 1.123 8.770 1.00 0.00 N ATOM 319 CA ALA A 23 -1.970 2.326 8.746 1.00 0.00 C ATOM 320 C ALA A 23 -2.774 3.582 8.404 1.00 0.00 C ATOM 321 O ALA A 23 -2.882 4.495 9.199 1.00 0.00 O ATOM 322 CB ALA A 23 -0.940 2.039 7.654 1.00 0.00 C ATOM 0 H ALA A 23 -2.725 0.472 7.995 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.504 2.507 9.715 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.251 2.880 7.574 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.384 1.136 7.907 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.450 1.896 6.701 1.00 0.00 H new ATOM 328 N PHE A 24 -3.332 3.642 7.226 1.00 0.00 N ATOM 329 CA PHE A 24 -4.119 4.848 6.838 1.00 0.00 C ATOM 330 C PHE A 24 -5.582 4.687 7.255 1.00 0.00 C ATOM 331 O PHE A 24 -6.250 5.642 7.597 1.00 0.00 O ATOM 332 CB PHE A 24 -3.997 4.924 5.315 1.00 0.00 C ATOM 333 CG PHE A 24 -2.538 5.006 4.934 1.00 0.00 C ATOM 334 CD1 PHE A 24 -1.780 6.120 5.312 1.00 0.00 C ATOM 335 CD2 PHE A 24 -1.942 3.968 4.206 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.427 6.199 4.962 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.588 4.047 3.856 1.00 0.00 C ATOM 338 CZ PHE A 24 0.169 5.163 4.234 1.00 0.00 C ATOM 0 H PHE A 24 -3.278 2.911 6.517 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.754 5.753 7.323 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.455 4.047 4.858 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.532 5.796 4.939 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.239 6.920 5.874 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.526 3.107 3.915 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.157 7.059 5.254 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.128 3.247 3.295 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.213 5.224 3.964 1.00 0.00 H new ATOM 348 N GLY A 25 -6.084 3.485 7.223 1.00 0.00 N ATOM 349 CA GLY A 25 -7.505 3.255 7.608 1.00 0.00 C ATOM 350 C GLY A 25 -8.174 2.406 6.530 1.00 0.00 C ATOM 351 O GLY A 25 -8.495 1.254 6.741 1.00 0.00 O ATOM 0 H GLY A 25 -5.570 2.649 6.946 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.558 2.751 8.573 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.026 4.206 7.717 1.00 0.00 H new ATOM 355 N ARG A 26 -8.371 2.963 5.367 1.00 0.00 N ATOM 356 CA ARG A 26 -9.002 2.184 4.266 1.00 0.00 C ATOM 357 C ARG A 26 -7.910 1.548 3.403 1.00 0.00 C ATOM 358 O ARG A 26 -6.877 2.140 3.162 1.00 0.00 O ATOM 359 CB ARG A 26 -9.806 3.207 3.465 1.00 0.00 C ATOM 360 CG ARG A 26 -10.779 3.930 4.398 1.00 0.00 C ATOM 361 CD ARG A 26 -10.673 5.441 4.178 1.00 0.00 C ATOM 362 NE ARG A 26 -9.808 5.934 5.287 1.00 0.00 N ATOM 363 CZ ARG A 26 -10.253 5.939 6.517 1.00 0.00 C ATOM 364 NH1 ARG A 26 -11.454 5.502 6.783 1.00 0.00 N ATOM 365 NH2 ARG A 26 -9.494 6.384 7.482 1.00 0.00 N ATOM 0 H ARG A 26 -8.122 3.924 5.132 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.637 1.376 4.629 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.135 3.925 2.994 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -10.354 2.710 2.665 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -11.799 3.595 4.207 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.552 3.686 5.436 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.236 5.668 3.206 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.655 5.913 4.204 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.866 6.269 5.086 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.049 5.155 6.030 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.798 5.507 7.743 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.556 6.727 7.276 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.839 6.389 8.442 1.00 0.00 H new ATOM 379 N ALA A 27 -8.118 0.341 2.952 1.00 0.00 N ATOM 380 CA ALA A 27 -7.074 -0.330 2.123 1.00 0.00 C ATOM 381 C ALA A 27 -7.256 -0.014 0.636 1.00 0.00 C ATOM 382 O ALA A 27 -7.253 -0.899 -0.198 1.00 0.00 O ATOM 383 CB ALA A 27 -7.272 -1.823 2.377 1.00 0.00 C ATOM 0 H ALA A 27 -8.961 -0.208 3.120 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.072 0.010 2.387 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.540 -2.390 1.802 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.140 -2.032 3.439 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.277 -2.114 2.072 1.00 0.00 H new ATOM 389 N HIS A 28 -7.397 1.236 0.289 1.00 0.00 N ATOM 390 CA HIS A 28 -7.558 1.590 -1.151 1.00 0.00 C ATOM 391 C HIS A 28 -6.232 2.122 -1.703 1.00 0.00 C ATOM 392 O HIS A 28 -5.948 3.302 -1.635 1.00 0.00 O ATOM 393 CB HIS A 28 -8.637 2.674 -1.187 1.00 0.00 C ATOM 394 CG HIS A 28 -8.856 3.112 -2.610 1.00 0.00 C ATOM 395 ND1 HIS A 28 -9.458 2.291 -3.550 1.00 0.00 N ATOM 396 CD2 HIS A 28 -8.558 4.279 -3.269 1.00 0.00 C ATOM 397 CE1 HIS A 28 -9.503 2.967 -4.712 1.00 0.00 C ATOM 398 NE2 HIS A 28 -8.967 4.185 -4.596 1.00 0.00 N ATOM 0 H HIS A 28 -7.408 2.024 0.936 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.839 0.732 -1.761 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.567 2.292 -0.765 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.335 3.524 -0.575 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -8.079 5.139 -2.825 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -9.921 2.573 -5.627 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -8.877 4.894 -5.324 1.00 0.00 H new ATOM 406 N GLY A 29 -5.415 1.256 -2.241 1.00 0.00 N ATOM 407 CA GLY A 29 -4.102 1.705 -2.788 1.00 0.00 C ATOM 408 C GLY A 29 -3.746 0.876 -4.023 1.00 0.00 C ATOM 409 O GLY A 29 -4.608 0.436 -4.757 1.00 0.00 O ATOM 0 H GLY A 29 -5.600 0.257 -2.325 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.149 2.762 -3.049 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.326 1.598 -2.030 1.00 0.00 H new ATOM 413 N LYS A 30 -2.478 0.660 -4.261 1.00 0.00 N ATOM 414 CA LYS A 30 -2.074 -0.141 -5.457 1.00 0.00 C ATOM 415 C LYS A 30 -0.628 -0.638 -5.316 1.00 0.00 C ATOM 416 O LYS A 30 -0.194 -1.022 -4.249 1.00 0.00 O ATOM 417 CB LYS A 30 -2.196 0.832 -6.634 1.00 0.00 C ATOM 418 CG LYS A 30 -2.586 0.083 -7.918 1.00 0.00 C ATOM 419 CD LYS A 30 -3.743 -0.878 -7.638 1.00 0.00 C ATOM 420 CE LYS A 30 -3.208 -2.311 -7.572 1.00 0.00 C ATOM 421 NZ LYS A 30 -3.258 -2.804 -8.977 1.00 0.00 N ATOM 0 H LYS A 30 -1.709 1.001 -3.684 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.694 -1.028 -5.586 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.944 1.592 -6.408 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.249 1.351 -6.783 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.875 0.796 -8.690 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.728 -0.471 -8.300 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.229 -0.616 -6.698 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.497 -0.795 -8.421 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.191 -2.335 -7.181 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.818 -2.930 -6.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.906 -3.782 -9.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.239 -2.775 -9.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.663 -2.199 -9.579 1.00 0.00 H new ATOM 435 N CYS A 31 0.115 -0.633 -6.392 1.00 0.00 N ATOM 436 CA CYS A 31 1.531 -1.103 -6.340 1.00 0.00 C ATOM 437 C CYS A 31 2.428 -0.139 -7.124 1.00 0.00 C ATOM 438 O CYS A 31 2.516 -0.205 -8.334 1.00 0.00 O ATOM 439 CB CYS A 31 1.513 -2.487 -7.005 1.00 0.00 C ATOM 440 SG CYS A 31 3.197 -2.972 -7.476 1.00 0.00 S ATOM 0 H CYS A 31 -0.201 -0.321 -7.310 1.00 0.00 H new ATOM 0 HA CYS A 31 1.920 -1.147 -5.323 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.092 -3.223 -6.320 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.872 -2.468 -7.886 1.00 0.00 H new ATOM 445 N MET A 32 3.095 0.753 -6.447 1.00 0.00 N ATOM 446 CA MET A 32 3.987 1.713 -7.162 1.00 0.00 C ATOM 447 C MET A 32 5.443 1.245 -7.075 1.00 0.00 C ATOM 448 O MET A 32 6.008 1.136 -6.005 1.00 0.00 O ATOM 449 CB MET A 32 3.807 3.048 -6.438 1.00 0.00 C ATOM 450 CG MET A 32 3.708 4.176 -7.467 1.00 0.00 C ATOM 451 SD MET A 32 3.738 5.775 -6.619 1.00 0.00 S ATOM 452 CE MET A 32 5.287 6.384 -7.331 1.00 0.00 C ATOM 0 H MET A 32 3.063 0.860 -5.433 1.00 0.00 H new ATOM 0 HA MET A 32 3.740 1.792 -8.221 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.907 3.022 -5.823 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.647 3.226 -5.767 1.00 0.00 H new ATOM 0 HG2 MET A 32 4.536 4.112 -8.173 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.789 4.076 -8.044 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.503 7.377 -6.937 1.00 0.00 H new ATOM 0 HE2 MET A 32 6.099 5.706 -7.070 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.193 6.437 -8.416 1.00 0.00 H new ATOM 462 N ASN A 33 6.053 0.966 -8.195 1.00 0.00 N ATOM 463 CA ASN A 33 7.473 0.504 -8.182 1.00 0.00 C ATOM 464 C ASN A 33 7.612 -0.782 -7.357 1.00 0.00 C ATOM 465 O ASN A 33 8.418 -0.865 -6.452 1.00 0.00 O ATOM 466 CB ASN A 33 8.259 1.647 -7.538 1.00 0.00 C ATOM 467 CG ASN A 33 9.193 2.273 -8.577 1.00 0.00 C ATOM 468 OD1 ASN A 33 8.934 2.204 -9.762 1.00 0.00 O ATOM 469 ND2 ASN A 33 10.277 2.885 -8.182 1.00 0.00 N ATOM 0 H ASN A 33 5.630 1.038 -9.120 1.00 0.00 H new ATOM 0 HA ASN A 33 7.838 0.274 -9.183 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.574 2.400 -7.149 1.00 0.00 H new ATOM 0 HB3 ASN A 33 8.836 1.274 -6.692 1.00 0.00 H new ATOM 0 HD21 ASN A 33 10.905 3.304 -8.868 1.00 0.00 H new ATOM 0 HD22 ASN A 33 10.496 2.944 -7.187 1.00 0.00 H new ATOM 476 N ASN A 34 6.832 -1.784 -7.669 1.00 0.00 N ATOM 477 CA ASN A 34 6.914 -3.071 -6.913 1.00 0.00 C ATOM 478 C ASN A 34 6.617 -2.843 -5.428 1.00 0.00 C ATOM 479 O ASN A 34 6.885 -3.685 -4.594 1.00 0.00 O ATOM 480 CB ASN A 34 8.350 -3.563 -7.107 1.00 0.00 C ATOM 481 CG ASN A 34 8.638 -3.740 -8.601 1.00 0.00 C ATOM 482 OD1 ASN A 34 7.645 -3.810 -9.447 1.00 0.00 O flip ATOM 483 ND2 ASN A 34 9.781 -3.816 -9.003 1.00 0.00 N flip ATOM 0 H ASN A 34 6.139 -1.767 -8.417 1.00 0.00 H new ATOM 0 HA ASN A 34 6.185 -3.799 -7.269 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.051 -2.849 -6.674 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.494 -4.509 -6.584 1.00 0.00 H new ATOM 0 HD21 ASN A 34 10.558 -3.762 -8.344 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.964 -3.934 -9.999 1.00 0.00 H new ATOM 490 N LYS A 35 6.055 -1.718 -5.094 1.00 0.00 N ATOM 491 CA LYS A 35 5.729 -1.443 -3.664 1.00 0.00 C ATOM 492 C LYS A 35 4.257 -1.047 -3.536 1.00 0.00 C ATOM 493 O LYS A 35 3.712 -0.377 -4.387 1.00 0.00 O ATOM 494 CB LYS A 35 6.643 -0.286 -3.263 1.00 0.00 C ATOM 495 CG LYS A 35 8.104 -0.721 -3.396 1.00 0.00 C ATOM 496 CD LYS A 35 8.998 0.514 -3.527 1.00 0.00 C ATOM 497 CE LYS A 35 10.384 0.203 -2.955 1.00 0.00 C ATOM 498 NZ LYS A 35 10.310 0.599 -1.521 1.00 0.00 N ATOM 0 H LYS A 35 5.806 -0.975 -5.747 1.00 0.00 H new ATOM 0 HA LYS A 35 5.881 -2.312 -3.024 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.451 0.580 -3.897 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.435 0.017 -2.237 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.400 -1.306 -2.525 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.225 -1.364 -4.268 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.082 0.806 -4.574 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.554 1.356 -2.996 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.625 -0.855 -3.060 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.161 0.761 -3.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.225 0.415 -1.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.086 1.612 -1.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.567 0.047 -1.046 1.00 0.00 H new ATOM 512 N CYS A 36 3.601 -1.463 -2.490 1.00 0.00 N ATOM 513 CA CYS A 36 2.159 -1.114 -2.332 1.00 0.00 C ATOM 514 C CYS A 36 1.993 0.350 -1.920 1.00 0.00 C ATOM 515 O CYS A 36 2.560 0.800 -0.944 1.00 0.00 O ATOM 516 CB CYS A 36 1.642 -2.034 -1.223 1.00 0.00 C ATOM 517 SG CYS A 36 1.140 -3.624 -1.925 1.00 0.00 S ATOM 0 H CYS A 36 3.998 -2.028 -1.739 1.00 0.00 H new ATOM 0 HA CYS A 36 1.612 -1.242 -3.266 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.419 -2.187 -0.474 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.797 -1.568 -0.716 1.00 0.00 H new ATOM 522 N ARG A 37 1.204 1.093 -2.647 1.00 0.00 N ATOM 523 CA ARG A 37 0.986 2.521 -2.285 1.00 0.00 C ATOM 524 C ARG A 37 -0.497 2.745 -1.973 1.00 0.00 C ATOM 525 O ARG A 37 -1.364 2.225 -2.647 1.00 0.00 O ATOM 526 CB ARG A 37 1.428 3.319 -3.518 1.00 0.00 C ATOM 527 CG ARG A 37 0.302 3.353 -4.554 1.00 0.00 C ATOM 528 CD ARG A 37 -0.592 4.567 -4.292 1.00 0.00 C ATOM 529 NE ARG A 37 -0.714 5.247 -5.611 1.00 0.00 N ATOM 530 CZ ARG A 37 -1.548 4.794 -6.508 1.00 0.00 C ATOM 531 NH1 ARG A 37 -2.273 3.737 -6.258 1.00 0.00 N ATOM 532 NH2 ARG A 37 -1.658 5.401 -7.659 1.00 0.00 N ATOM 0 H ARG A 37 0.702 0.773 -3.475 1.00 0.00 H new ATOM 0 HA ARG A 37 1.545 2.827 -1.401 1.00 0.00 H new ATOM 0 HB2 ARG A 37 1.695 4.335 -3.227 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.319 2.867 -3.953 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.719 3.405 -5.560 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -0.285 2.436 -4.500 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.568 4.264 -3.912 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.151 5.228 -3.546 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.145 6.069 -5.814 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.189 3.262 -5.359 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.923 3.387 -6.961 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.093 6.227 -7.856 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.309 5.049 -8.361 1.00 0.00 H new ATOM 546 N CYS A 38 -0.800 3.497 -0.953 1.00 0.00 N ATOM 547 CA CYS A 38 -2.232 3.720 -0.610 1.00 0.00 C ATOM 548 C CYS A 38 -2.580 5.209 -0.647 1.00 0.00 C ATOM 549 O CYS A 38 -1.837 6.044 -0.170 1.00 0.00 O ATOM 550 CB CYS A 38 -2.385 3.178 0.811 1.00 0.00 C ATOM 551 SG CYS A 38 -2.396 1.370 0.774 1.00 0.00 S ATOM 0 H CYS A 38 -0.125 3.963 -0.347 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.898 3.227 -1.319 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.566 3.534 1.437 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.309 3.548 1.254 1.00 0.00 H new ATOM 556 N TYR A 39 -3.712 5.545 -1.202 1.00 0.00 N ATOM 557 CA TYR A 39 -4.118 6.977 -1.261 1.00 0.00 C ATOM 558 C TYR A 39 -5.622 7.109 -1.000 1.00 0.00 C ATOM 559 O TYR A 39 -6.289 6.153 -0.654 1.00 0.00 O ATOM 560 CB TYR A 39 -3.765 7.434 -2.679 1.00 0.00 C ATOM 561 CG TYR A 39 -4.796 6.921 -3.657 1.00 0.00 C ATOM 562 CD1 TYR A 39 -4.634 5.664 -4.253 1.00 0.00 C ATOM 563 CD2 TYR A 39 -5.912 7.706 -3.971 1.00 0.00 C ATOM 564 CE1 TYR A 39 -5.591 5.191 -5.160 1.00 0.00 C ATOM 565 CE2 TYR A 39 -6.869 7.233 -4.878 1.00 0.00 C ATOM 566 CZ TYR A 39 -6.708 5.976 -5.473 1.00 0.00 C ATOM 567 OH TYR A 39 -7.651 5.510 -6.367 1.00 0.00 O ATOM 0 H TYR A 39 -4.374 4.889 -1.617 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.615 7.583 -0.508 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.723 8.522 -2.720 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -2.776 7.066 -2.953 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.772 5.060 -4.013 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.035 8.677 -3.514 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -5.468 4.221 -5.618 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.731 7.838 -5.118 1.00 0.00 H new ATOM 0 HH TYR A 39 -7.642 4.530 -6.371 1.00 0.00 H new ATOM 577 N THR A 40 -6.160 8.285 -1.162 1.00 0.00 N ATOM 578 CA THR A 40 -7.619 8.477 -0.923 1.00 0.00 C ATOM 579 C THR A 40 -8.312 8.918 -2.215 1.00 0.00 C ATOM 580 O THR A 40 -7.825 9.848 -2.837 1.00 0.00 O ATOM 581 CB THR A 40 -7.705 9.578 0.134 1.00 0.00 C ATOM 582 OG1 THR A 40 -7.352 10.822 -0.454 1.00 0.00 O ATOM 583 CG2 THR A 40 -6.746 9.264 1.283 1.00 0.00 C ATOM 584 OXT THR A 40 -9.315 8.317 -2.560 1.00 0.00 O ATOM 0 H THR A 40 -5.653 9.122 -1.450 1.00 0.00 H new ATOM 0 HA THR A 40 -8.109 7.560 -0.597 1.00 0.00 H new ATOM 0 HB THR A 40 -8.723 9.632 0.521 1.00 0.00 H new ATOM 0 HG1 THR A 40 -7.158 10.691 -1.406 1.00 0.00 H new ATOM 0 HG21 THR A 40 -6.809 10.050 2.035 1.00 0.00 H new ATOM 0 HG22 THR A 40 -7.018 8.309 1.733 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.727 9.208 0.901 1.00 0.00 H new