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= -1.18! C(o=-2.1!,f=-7.3!) USER MOD Set 1.2: A 39 TYR OH : rot 76:sc= -0.906! 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+ 157:sc= -0.0388 (180deg=-0.78) 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= -1.37! C(o=-1.4!,f=-1.1!) USER MOD Single : A 34 ASN : amide:sc= -1.32! C(o=-1.3!,f=-1.5!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 72 N LEU A 6 3.579 1.955 1.634 1.00 0.00 N ATOM 73 CA LEU A 6 4.072 1.121 2.768 1.00 0.00 C ATOM 74 C LEU A 6 5.354 0.394 2.366 1.00 0.00 C ATOM 75 O LEU A 6 5.793 0.467 1.236 1.00 0.00 O ATOM 76 CB LEU A 6 2.956 0.115 3.048 1.00 0.00 C ATOM 77 CG LEU A 6 1.640 0.860 3.249 1.00 0.00 C ATOM 78 CD1 LEU A 6 0.581 -0.105 3.783 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.847 1.996 4.254 1.00 0.00 C ATOM 0 HA LEU A 6 4.304 1.722 3.647 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.867 -0.586 2.218 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.194 -0.471 3.936 1.00 0.00 H new ATOM 0 HG LEU A 6 1.307 1.271 2.296 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.359 0.429 3.926 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.433 -0.915 3.068 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.912 -0.518 4.736 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.908 2.529 4.399 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.180 1.583 5.206 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.601 2.685 3.874 1.00 0.00 H new ATOM 91 N ASP A 7 5.955 -0.311 3.281 1.00 0.00 N ATOM 92 CA ASP A 7 7.207 -1.044 2.949 1.00 0.00 C ATOM 93 C ASP A 7 6.890 -2.509 2.646 1.00 0.00 C ATOM 94 O ASP A 7 7.690 -3.390 2.892 1.00 0.00 O ATOM 95 CB ASP A 7 8.075 -0.929 4.202 1.00 0.00 C ATOM 96 CG ASP A 7 9.343 -1.766 4.025 1.00 0.00 C ATOM 97 OD1 ASP A 7 10.168 -1.390 3.209 1.00 0.00 O ATOM 98 OD2 ASP A 7 9.468 -2.769 4.708 1.00 0.00 O ATOM 0 H ASP A 7 5.634 -0.412 4.244 1.00 0.00 H new ATOM 0 HA ASP A 7 7.707 -0.638 2.070 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.337 0.114 4.381 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.519 -1.272 5.075 1.00 0.00 H new ATOM 103 N LEU A 8 5.727 -2.778 2.117 1.00 0.00 N ATOM 104 CA LEU A 8 5.368 -4.192 1.803 1.00 0.00 C ATOM 105 C LEU A 8 5.222 -4.380 0.296 1.00 0.00 C ATOM 106 O LEU A 8 4.968 -3.448 -0.442 1.00 0.00 O ATOM 107 CB LEU A 8 4.034 -4.443 2.507 1.00 0.00 C ATOM 108 CG LEU A 8 4.066 -3.808 3.895 1.00 0.00 C ATOM 109 CD1 LEU A 8 2.780 -4.149 4.646 1.00 0.00 C ATOM 110 CD2 LEU A 8 5.270 -4.342 4.676 1.00 0.00 C ATOM 0 H LEU A 8 5.014 -2.085 1.890 1.00 0.00 H new ATOM 0 HA LEU A 8 6.136 -4.889 2.138 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.216 -4.023 1.921 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.849 -5.514 2.589 1.00 0.00 H new ATOM 0 HG LEU A 8 4.150 -2.726 3.794 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.806 -3.694 5.636 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.923 -3.765 4.093 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.693 -5.231 4.746 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.292 -3.888 5.667 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.189 -5.424 4.775 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.188 -4.094 4.143 1.00 0.00 H new ATOM 122 N ALA A 9 5.384 -5.588 -0.160 1.00 0.00 N ATOM 123 CA ALA A 9 5.262 -5.864 -1.619 1.00 0.00 C ATOM 124 C ALA A 9 3.792 -6.050 -1.997 1.00 0.00 C ATOM 125 O ALA A 9 2.933 -6.164 -1.145 1.00 0.00 O ATOM 126 CB ALA A 9 6.043 -7.159 -1.837 1.00 0.00 C ATOM 0 H ALA A 9 5.597 -6.402 0.417 1.00 0.00 H new ATOM 0 HA ALA A 9 5.645 -5.048 -2.232 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.004 -7.435 -2.891 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.081 -7.012 -1.539 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.602 -7.955 -1.237 1.00 0.00 H new ATOM 132 N CYS A 10 3.492 -6.081 -3.266 1.00 0.00 N ATOM 133 CA CYS A 10 2.073 -6.259 -3.687 1.00 0.00 C ATOM 134 C CYS A 10 1.848 -7.679 -4.212 1.00 0.00 C ATOM 135 O CYS A 10 2.737 -8.507 -4.199 1.00 0.00 O ATOM 136 CB CYS A 10 1.849 -5.233 -4.799 1.00 0.00 C ATOM 137 SG CYS A 10 3.034 -5.518 -6.138 1.00 0.00 S ATOM 0 H CYS A 10 4.165 -5.991 -4.027 1.00 0.00 H new ATOM 0 HA CYS A 10 1.380 -6.114 -2.858 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.830 -5.310 -5.179 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.966 -4.224 -4.405 1.00 0.00 H new ATOM 142 N GLY A 11 0.661 -7.964 -4.671 1.00 0.00 N ATOM 143 CA GLY A 11 0.368 -9.328 -5.193 1.00 0.00 C ATOM 144 C GLY A 11 -0.932 -9.839 -4.570 1.00 0.00 C ATOM 145 O GLY A 11 -1.846 -10.243 -5.260 1.00 0.00 O ATOM 0 H GLY A 11 -0.120 -7.309 -4.707 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.279 -9.303 -6.279 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.189 -10.005 -4.956 1.00 0.00 H new ATOM 149 N ALA A 12 -1.023 -9.816 -3.268 1.00 0.00 N ATOM 150 CA ALA A 12 -2.266 -10.293 -2.596 1.00 0.00 C ATOM 151 C ALA A 12 -2.975 -9.119 -1.912 1.00 0.00 C ATOM 152 O ALA A 12 -2.405 -8.430 -1.090 1.00 0.00 O ATOM 153 CB ALA A 12 -1.792 -11.311 -1.559 1.00 0.00 C ATOM 0 H ALA A 12 -0.290 -9.487 -2.640 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.975 -10.730 -3.298 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.652 -11.709 -1.021 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.269 -12.125 -2.061 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.116 -10.825 -0.855 1.00 0.00 H new ATOM 159 N SER A 13 -4.212 -8.884 -2.253 1.00 0.00 N ATOM 160 CA SER A 13 -4.958 -7.752 -1.633 1.00 0.00 C ATOM 161 C SER A 13 -4.846 -7.800 -0.105 1.00 0.00 C ATOM 162 O SER A 13 -4.283 -6.919 0.514 1.00 0.00 O ATOM 163 CB SER A 13 -6.408 -7.952 -2.069 1.00 0.00 C ATOM 164 OG SER A 13 -6.569 -7.471 -3.397 1.00 0.00 O ATOM 0 H SER A 13 -4.740 -9.428 -2.936 1.00 0.00 H new ATOM 0 HA SER A 13 -4.563 -6.784 -1.943 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.673 -9.008 -2.018 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.079 -7.422 -1.394 1.00 0.00 H new ATOM 0 HG SER A 13 -7.498 -7.599 -3.681 1.00 0.00 H new ATOM 170 N ARG A 14 -5.386 -8.817 0.508 1.00 0.00 N ATOM 171 CA ARG A 14 -5.320 -8.915 1.996 1.00 0.00 C ATOM 172 C ARG A 14 -3.891 -8.672 2.490 1.00 0.00 C ATOM 173 O ARG A 14 -3.679 -8.110 3.546 1.00 0.00 O ATOM 174 CB ARG A 14 -5.768 -10.340 2.319 1.00 0.00 C ATOM 175 CG ARG A 14 -7.260 -10.334 2.656 1.00 0.00 C ATOM 176 CD ARG A 14 -7.686 -11.723 3.135 1.00 0.00 C ATOM 177 NE ARG A 14 -8.922 -11.491 3.933 1.00 0.00 N ATOM 178 CZ ARG A 14 -10.054 -11.242 3.331 1.00 0.00 C ATOM 179 NH1 ARG A 14 -10.104 -11.178 2.027 1.00 0.00 N ATOM 180 NH2 ARG A 14 -11.137 -11.052 4.034 1.00 0.00 N ATOM 0 H ARG A 14 -5.871 -9.585 0.044 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.948 -8.169 2.484 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.578 -10.995 1.469 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.195 -10.733 3.159 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.465 -9.593 3.429 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.840 -10.048 1.778 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.878 -12.389 2.294 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.907 -12.189 3.739 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.884 -11.527 4.952 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.258 -11.323 1.476 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.989 -10.983 1.560 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -11.099 -11.098 5.052 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -12.022 -10.857 3.565 1.00 0.00 H new ATOM 194 N GLU A 15 -2.910 -9.089 1.740 1.00 0.00 N ATOM 195 CA GLU A 15 -1.503 -8.878 2.174 1.00 0.00 C ATOM 196 C GLU A 15 -1.233 -7.384 2.390 1.00 0.00 C ATOM 197 O GLU A 15 -0.756 -6.976 3.430 1.00 0.00 O ATOM 198 CB GLU A 15 -0.657 -9.424 1.025 1.00 0.00 C ATOM 199 CG GLU A 15 0.805 -9.490 1.458 1.00 0.00 C ATOM 200 CD GLU A 15 1.123 -10.896 1.970 1.00 0.00 C ATOM 201 OE1 GLU A 15 0.189 -11.641 2.218 1.00 0.00 O ATOM 202 OE2 GLU A 15 2.297 -11.204 2.106 1.00 0.00 O ATOM 0 H GLU A 15 -3.022 -9.567 0.846 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.277 -9.374 3.118 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.008 -10.416 0.740 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.759 -8.785 0.148 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.455 -9.241 0.619 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.997 -8.755 2.239 1.00 0.00 H new ATOM 209 N CYS A 16 -1.540 -6.565 1.420 1.00 0.00 N ATOM 210 CA CYS A 16 -1.304 -5.098 1.580 1.00 0.00 C ATOM 211 C CYS A 16 -2.520 -4.438 2.240 1.00 0.00 C ATOM 212 O CYS A 16 -2.421 -3.379 2.826 1.00 0.00 O ATOM 213 CB CYS A 16 -1.112 -4.565 0.159 1.00 0.00 C ATOM 214 SG CYS A 16 0.520 -5.050 -0.456 1.00 0.00 S ATOM 0 H CYS A 16 -1.943 -6.846 0.526 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.442 -4.886 2.212 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.890 -4.958 -0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.207 -3.479 0.151 1.00 0.00 H new ATOM 219 N TYR A 17 -3.664 -5.061 2.152 1.00 0.00 N ATOM 220 CA TYR A 17 -4.888 -4.477 2.776 1.00 0.00 C ATOM 221 C TYR A 17 -4.753 -4.475 4.304 1.00 0.00 C ATOM 222 O TYR A 17 -5.073 -3.506 4.964 1.00 0.00 O ATOM 223 CB TYR A 17 -6.031 -5.394 2.310 1.00 0.00 C ATOM 224 CG TYR A 17 -7.134 -5.443 3.347 1.00 0.00 C ATOM 225 CD1 TYR A 17 -7.092 -6.405 4.363 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.195 -4.532 3.291 1.00 0.00 C ATOM 227 CE1 TYR A 17 -8.109 -6.457 5.322 1.00 0.00 C ATOM 228 CE2 TYR A 17 -9.213 -4.583 4.251 1.00 0.00 C ATOM 229 CZ TYR A 17 -9.170 -5.546 5.266 1.00 0.00 C ATOM 230 OH TYR A 17 -10.173 -5.598 6.211 1.00 0.00 O ATOM 0 H TYR A 17 -3.805 -5.951 1.674 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.061 -3.440 2.487 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.431 -5.032 1.363 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.648 -6.399 2.131 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.273 -7.108 4.407 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.229 -3.790 2.507 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.075 -7.200 6.105 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.031 -3.879 4.208 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.831 -4.895 6.028 1.00 0.00 H new ATOM 240 N ASP A 18 -4.285 -5.553 4.872 1.00 0.00 N ATOM 241 CA ASP A 18 -4.136 -5.607 6.354 1.00 0.00 C ATOM 242 C ASP A 18 -3.255 -4.451 6.856 1.00 0.00 C ATOM 243 O ASP A 18 -3.650 -3.724 7.745 1.00 0.00 O ATOM 244 CB ASP A 18 -3.480 -6.958 6.643 1.00 0.00 C ATOM 245 CG ASP A 18 -2.955 -6.972 8.080 1.00 0.00 C ATOM 246 OD1 ASP A 18 -3.426 -6.170 8.870 1.00 0.00 O ATOM 247 OD2 ASP A 18 -2.092 -7.785 8.366 1.00 0.00 O ATOM 0 H ASP A 18 -4.000 -6.397 4.375 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.095 -5.506 6.863 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.201 -7.763 6.500 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.663 -7.135 5.944 1.00 0.00 H new ATOM 252 N PRO A 19 -2.088 -4.312 6.273 1.00 0.00 N ATOM 253 CA PRO A 19 -1.162 -3.222 6.683 1.00 0.00 C ATOM 254 C PRO A 19 -1.725 -1.853 6.296 1.00 0.00 C ATOM 255 O PRO A 19 -1.887 -0.981 7.126 1.00 0.00 O ATOM 256 CB PRO A 19 0.116 -3.523 5.904 1.00 0.00 C ATOM 257 CG PRO A 19 -0.334 -4.327 4.730 1.00 0.00 C ATOM 258 CD PRO A 19 -1.516 -5.133 5.196 1.00 0.00 C ATOM 0 HA PRO A 19 -1.003 -3.186 7.761 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.612 -2.605 5.588 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.829 -4.078 6.513 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.609 -3.679 3.898 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.465 -4.978 4.376 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.233 -5.296 4.391 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.214 -6.116 5.558 1.00 0.00 H new ATOM 266 N CYS A 20 -2.024 -1.655 5.044 1.00 0.00 N ATOM 267 CA CYS A 20 -2.574 -0.339 4.612 1.00 0.00 C ATOM 268 C CYS A 20 -3.772 0.031 5.485 1.00 0.00 C ATOM 269 O CYS A 20 -4.036 1.189 5.739 1.00 0.00 O ATOM 270 CB CYS A 20 -3.007 -0.544 3.162 1.00 0.00 C ATOM 271 SG CYS A 20 -3.815 0.957 2.557 1.00 0.00 S ATOM 0 H CYS A 20 -1.912 -2.345 4.301 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.847 0.468 4.704 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.142 -0.779 2.542 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.689 -1.391 3.091 1.00 0.00 H new ATOM 276 N PHE A 21 -4.495 -0.949 5.953 1.00 0.00 N ATOM 277 CA PHE A 21 -5.675 -0.656 6.818 1.00 0.00 C ATOM 278 C PHE A 21 -5.206 -0.155 8.186 1.00 0.00 C ATOM 279 O PHE A 21 -5.742 0.788 8.732 1.00 0.00 O ATOM 280 CB PHE A 21 -6.410 -1.989 6.963 1.00 0.00 C ATOM 281 CG PHE A 21 -7.587 -1.814 7.897 1.00 0.00 C ATOM 282 CD1 PHE A 21 -8.673 -1.018 7.512 1.00 0.00 C ATOM 283 CD2 PHE A 21 -7.591 -2.447 9.146 1.00 0.00 C ATOM 284 CE1 PHE A 21 -9.763 -0.855 8.375 1.00 0.00 C ATOM 285 CE2 PHE A 21 -8.682 -2.284 10.009 1.00 0.00 C ATOM 286 CZ PHE A 21 -9.767 -1.488 9.624 1.00 0.00 C ATOM 0 H PHE A 21 -4.321 -1.938 5.775 1.00 0.00 H new ATOM 0 HA PHE A 21 -6.317 0.115 6.392 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.753 -2.336 5.988 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.733 -2.750 7.352 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.670 -0.530 6.549 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.753 -3.060 9.444 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -10.600 -0.241 8.078 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.686 -2.773 10.972 1.00 0.00 H new ATOM 0 HZ PHE A 21 -10.607 -1.362 10.290 1.00 0.00 H new ATOM 296 N LYS A 22 -4.206 -0.782 8.741 1.00 0.00 N ATOM 297 CA LYS A 22 -3.696 -0.348 10.072 1.00 0.00 C ATOM 298 C LYS A 22 -2.806 0.887 9.917 1.00 0.00 C ATOM 299 O LYS A 22 -2.464 1.544 10.881 1.00 0.00 O ATOM 300 CB LYS A 22 -2.876 -1.534 10.582 1.00 0.00 C ATOM 301 CG LYS A 22 -3.610 -2.204 11.744 1.00 0.00 C ATOM 302 CD LYS A 22 -4.741 -3.078 11.200 1.00 0.00 C ATOM 303 CE LYS A 22 -5.303 -3.943 12.329 1.00 0.00 C ATOM 304 NZ LYS A 22 -5.859 -2.973 13.314 1.00 0.00 N ATOM 0 H LYS A 22 -3.719 -1.578 8.329 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.500 -0.079 10.757 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.717 -2.252 9.777 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.892 -1.196 10.907 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.915 -2.811 12.325 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.013 -1.448 12.417 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.529 -2.453 10.780 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.371 -3.710 10.393 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.075 -4.619 11.962 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.525 -4.561 12.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.581 -3.444 13.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.095 -2.624 13.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.290 -2.173 12.808 1.00 0.00 H new ATOM 318 N ALA A 23 -2.420 1.202 8.711 1.00 0.00 N ATOM 319 CA ALA A 23 -1.544 2.388 8.494 1.00 0.00 C ATOM 320 C ALA A 23 -2.382 3.648 8.258 1.00 0.00 C ATOM 321 O ALA A 23 -2.476 4.509 9.110 1.00 0.00 O ATOM 322 CB ALA A 23 -0.728 2.051 7.246 1.00 0.00 C ATOM 0 H ALA A 23 -2.673 0.689 7.866 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.913 2.591 9.359 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.055 2.877 7.017 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.146 1.147 7.425 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.401 1.888 6.404 1.00 0.00 H new ATOM 328 N PHE A 24 -2.985 3.768 7.106 1.00 0.00 N ATOM 329 CA PHE A 24 -3.805 4.982 6.819 1.00 0.00 C ATOM 330 C PHE A 24 -5.256 4.769 7.260 1.00 0.00 C ATOM 331 O PHE A 24 -5.988 5.711 7.491 1.00 0.00 O ATOM 332 CB PHE A 24 -3.733 5.165 5.302 1.00 0.00 C ATOM 333 CG PHE A 24 -2.290 5.183 4.864 1.00 0.00 C ATOM 334 CD1 PHE A 24 -1.443 6.211 5.293 1.00 0.00 C ATOM 335 CD2 PHE A 24 -1.800 4.174 4.028 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.105 6.230 4.885 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.461 4.193 3.620 1.00 0.00 C ATOM 338 CZ PHE A 24 0.387 5.221 4.048 1.00 0.00 C ATOM 0 H PHE A 24 -2.946 3.081 6.353 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.436 5.856 7.356 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.266 4.356 4.802 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.223 6.095 5.014 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.822 6.989 5.939 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.454 3.381 3.698 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.549 7.023 5.216 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.082 3.414 2.975 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.420 5.236 3.733 1.00 0.00 H new ATOM 348 N GLY A 25 -5.680 3.541 7.372 1.00 0.00 N ATOM 349 CA GLY A 25 -7.084 3.272 7.791 1.00 0.00 C ATOM 350 C GLY A 25 -7.893 2.811 6.578 1.00 0.00 C ATOM 351 O GLY A 25 -8.593 1.819 6.627 1.00 0.00 O ATOM 0 H GLY A 25 -5.115 2.711 7.191 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.104 2.508 8.568 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.527 4.172 8.218 1.00 0.00 H new ATOM 355 N ARG A 26 -7.799 3.522 5.487 1.00 0.00 N ATOM 356 CA ARG A 26 -8.559 3.122 4.267 1.00 0.00 C ATOM 357 C ARG A 26 -7.808 2.019 3.520 1.00 0.00 C ATOM 358 O ARG A 26 -6.754 2.243 2.960 1.00 0.00 O ATOM 359 CB ARG A 26 -8.635 4.387 3.412 1.00 0.00 C ATOM 360 CG ARG A 26 -9.497 5.432 4.122 1.00 0.00 C ATOM 361 CD ARG A 26 -10.630 5.875 3.196 1.00 0.00 C ATOM 362 NE ARG A 26 -10.175 7.176 2.631 1.00 0.00 N ATOM 363 CZ ARG A 26 -10.809 7.712 1.623 1.00 0.00 C ATOM 364 NH1 ARG A 26 -11.855 7.120 1.115 1.00 0.00 N ATOM 365 NH2 ARG A 26 -10.397 8.846 1.125 1.00 0.00 N ATOM 0 H ARG A 26 -7.229 4.362 5.387 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.548 2.732 4.506 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.634 4.782 3.239 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -9.059 4.154 2.435 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.907 5.016 5.042 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.887 6.290 4.404 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.806 5.142 2.409 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.566 5.987 3.743 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.366 7.650 3.033 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.180 6.235 1.505 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.348 7.542 0.328 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.581 9.312 1.523 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.891 9.267 0.338 1.00 0.00 H new ATOM 379 N ALA A 27 -8.340 0.828 3.508 1.00 0.00 N ATOM 380 CA ALA A 27 -7.652 -0.285 2.796 1.00 0.00 C ATOM 381 C ALA A 27 -7.935 -0.208 1.294 1.00 0.00 C ATOM 382 O ALA A 27 -8.869 -0.803 0.795 1.00 0.00 O ATOM 383 CB ALA A 27 -8.238 -1.564 3.393 1.00 0.00 C ATOM 0 H ALA A 27 -9.220 0.578 3.960 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.569 -0.244 2.915 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.779 -2.431 2.918 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.039 -1.590 4.464 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.315 -1.585 3.223 1.00 0.00 H new ATOM 389 N HIS A 28 -7.131 0.523 0.573 1.00 0.00 N ATOM 390 CA HIS A 28 -7.345 0.645 -0.897 1.00 0.00 C ATOM 391 C HIS A 28 -6.123 1.297 -1.549 1.00 0.00 C ATOM 392 O HIS A 28 -5.871 2.478 -1.386 1.00 0.00 O ATOM 393 CB HIS A 28 -8.580 1.532 -1.050 1.00 0.00 C ATOM 394 CG HIS A 28 -9.249 1.229 -2.361 1.00 0.00 C ATOM 395 ND1 HIS A 28 -10.332 1.959 -2.824 1.00 0.00 N ATOM 396 CD2 HIS A 28 -9.000 0.278 -3.319 1.00 0.00 C ATOM 397 CE1 HIS A 28 -10.692 1.440 -4.012 1.00 0.00 C ATOM 398 NE2 HIS A 28 -9.912 0.413 -4.361 1.00 0.00 N ATOM 0 H HIS A 28 -6.333 1.042 0.939 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.485 -0.323 -1.379 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.272 1.357 -0.226 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.295 2.583 -1.009 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -8.215 -0.463 -3.271 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -11.512 1.809 -4.611 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.972 -0.151 -5.209 1.00 0.00 H new ATOM 406 N GLY A 29 -5.357 0.535 -2.280 1.00 0.00 N ATOM 407 CA GLY A 29 -4.150 1.109 -2.931 1.00 0.00 C ATOM 408 C GLY A 29 -3.764 0.277 -4.152 1.00 0.00 C ATOM 409 O GLY A 29 -4.546 -0.496 -4.668 1.00 0.00 O ATOM 0 H GLY A 29 -5.515 -0.458 -2.453 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.344 2.139 -3.230 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.322 1.134 -2.222 1.00 0.00 H new ATOM 413 N LYS A 30 -2.556 0.438 -4.614 1.00 0.00 N ATOM 414 CA LYS A 30 -2.092 -0.334 -5.802 1.00 0.00 C ATOM 415 C LYS A 30 -0.718 -0.939 -5.522 1.00 0.00 C ATOM 416 O LYS A 30 -0.344 -1.161 -4.388 1.00 0.00 O ATOM 417 CB LYS A 30 -1.990 0.696 -6.927 1.00 0.00 C ATOM 418 CG LYS A 30 -2.827 0.238 -8.122 1.00 0.00 C ATOM 419 CD LYS A 30 -3.378 1.463 -8.852 1.00 0.00 C ATOM 420 CE LYS A 30 -4.779 1.783 -8.324 1.00 0.00 C ATOM 421 NZ LYS A 30 -5.585 2.091 -9.538 1.00 0.00 N ATOM 0 H LYS A 30 -1.865 1.075 -4.218 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.766 -1.153 -6.053 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.339 1.667 -6.577 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.949 0.821 -7.226 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.218 -0.360 -8.800 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.646 -0.398 -7.785 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.717 2.317 -8.702 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.416 1.274 -9.925 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.197 0.939 -7.776 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.759 2.630 -7.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.560 2.321 -9.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.167 2.903 -10.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.592 1.264 -10.169 1.00 0.00 H new ATOM 435 N CYS A 31 0.044 -1.196 -6.547 1.00 0.00 N ATOM 436 CA CYS A 31 1.400 -1.770 -6.336 1.00 0.00 C ATOM 437 C CYS A 31 2.447 -0.864 -6.988 1.00 0.00 C ATOM 438 O CYS A 31 2.544 -0.783 -8.197 1.00 0.00 O ATOM 439 CB CYS A 31 1.367 -3.142 -7.012 1.00 0.00 C ATOM 440 SG CYS A 31 3.054 -3.779 -7.169 1.00 0.00 S ATOM 0 H CYS A 31 -0.213 -1.034 -7.521 1.00 0.00 H new ATOM 0 HA CYS A 31 1.660 -1.855 -5.281 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.759 -3.833 -6.427 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.904 -3.064 -7.995 1.00 0.00 H new ATOM 445 N MET A 32 3.220 -0.168 -6.200 1.00 0.00 N ATOM 446 CA MET A 32 4.245 0.744 -6.783 1.00 0.00 C ATOM 447 C MET A 32 5.650 0.149 -6.636 1.00 0.00 C ATOM 448 O MET A 32 6.065 -0.233 -5.560 1.00 0.00 O ATOM 449 CB MET A 32 4.124 2.036 -5.976 1.00 0.00 C ATOM 450 CG MET A 32 5.155 3.051 -6.475 1.00 0.00 C ATOM 451 SD MET A 32 4.793 3.486 -8.194 1.00 0.00 S ATOM 452 CE MET A 32 5.755 5.019 -8.245 1.00 0.00 C ATOM 0 H MET A 32 3.187 -0.191 -5.181 1.00 0.00 H new ATOM 0 HA MET A 32 4.088 0.906 -7.849 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.119 2.445 -6.074 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.283 1.832 -4.917 1.00 0.00 H new ATOM 0 HG2 MET A 32 5.133 3.944 -5.851 1.00 0.00 H new ATOM 0 HG3 MET A 32 6.159 2.633 -6.398 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.673 5.467 -9.235 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.371 5.715 -7.499 1.00 0.00 H new ATOM 0 HE3 MET A 32 6.801 4.799 -8.032 1.00 0.00 H new ATOM 462 N ASN A 33 6.385 0.079 -7.712 1.00 0.00 N ATOM 463 CA ASN A 33 7.769 -0.478 -7.644 1.00 0.00 C ATOM 464 C ASN A 33 7.778 -1.805 -6.879 1.00 0.00 C ATOM 465 O ASN A 33 8.607 -2.029 -6.021 1.00 0.00 O ATOM 466 CB ASN A 33 8.580 0.580 -6.894 1.00 0.00 C ATOM 467 CG ASN A 33 10.005 0.070 -6.665 1.00 0.00 C ATOM 468 OD1 ASN A 33 10.559 0.242 -5.596 1.00 0.00 O ATOM 469 ND2 ASN A 33 10.626 -0.552 -7.629 1.00 0.00 N ATOM 0 H ASN A 33 6.087 0.384 -8.639 1.00 0.00 H new ATOM 0 HA ASN A 33 8.178 -0.686 -8.633 1.00 0.00 H new ATOM 0 HB2 ASN A 33 8.603 1.508 -7.466 1.00 0.00 H new ATOM 0 HB3 ASN A 33 8.106 0.806 -5.939 1.00 0.00 H new ATOM 0 HD21 ASN A 33 11.576 -0.894 -7.486 1.00 0.00 H new ATOM 0 HD22 ASN A 33 10.161 -0.696 -8.525 1.00 0.00 H new ATOM 476 N ASN A 34 6.860 -2.684 -7.185 1.00 0.00 N ATOM 477 CA ASN A 34 6.807 -4.004 -6.482 1.00 0.00 C ATOM 478 C ASN A 34 6.299 -3.830 -5.047 1.00 0.00 C ATOM 479 O ASN A 34 6.148 -4.788 -4.314 1.00 0.00 O ATOM 480 CB ASN A 34 8.245 -4.537 -6.483 1.00 0.00 C ATOM 481 CG ASN A 34 8.909 -4.237 -7.829 1.00 0.00 C ATOM 482 OD1 ASN A 34 9.950 -3.613 -7.881 1.00 0.00 O ATOM 483 ND2 ASN A 34 8.346 -4.658 -8.929 1.00 0.00 N ATOM 0 H ASN A 34 6.141 -2.545 -7.895 1.00 0.00 H new ATOM 0 HA ASN A 34 6.124 -4.694 -6.978 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.814 -4.076 -5.676 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.244 -5.611 -6.299 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.780 -4.463 -9.831 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.472 -5.182 -8.886 1.00 0.00 H new ATOM 490 N LYS A 35 6.024 -2.620 -4.642 1.00 0.00 N ATOM 491 CA LYS A 35 5.519 -2.396 -3.257 1.00 0.00 C ATOM 492 C LYS A 35 4.030 -2.053 -3.300 1.00 0.00 C ATOM 493 O LYS A 35 3.394 -2.162 -4.326 1.00 0.00 O ATOM 494 CB LYS A 35 6.331 -1.216 -2.725 1.00 0.00 C ATOM 495 CG LYS A 35 7.697 -1.713 -2.254 1.00 0.00 C ATOM 496 CD LYS A 35 8.071 -1.013 -0.946 1.00 0.00 C ATOM 497 CE LYS A 35 9.337 -0.181 -1.155 1.00 0.00 C ATOM 498 NZ LYS A 35 9.815 0.140 0.218 1.00 0.00 N ATOM 0 H LYS A 35 6.127 -1.778 -5.209 1.00 0.00 H new ATOM 0 HA LYS A 35 5.627 -3.277 -2.624 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.454 -0.464 -3.504 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.802 -0.738 -1.901 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.672 -2.793 -2.107 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.451 -1.512 -3.015 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.253 -0.372 -0.617 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.234 -1.751 -0.160 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.088 -0.738 -1.715 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.125 0.726 -1.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.683 0.711 0.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.082 0.676 0.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.015 -0.742 0.731 1.00 0.00 H new ATOM 512 N CYS A 36 3.467 -1.642 -2.196 1.00 0.00 N ATOM 513 CA CYS A 36 2.016 -1.295 -2.187 1.00 0.00 C ATOM 514 C CYS A 36 1.823 0.164 -1.762 1.00 0.00 C ATOM 515 O CYS A 36 2.411 0.623 -0.803 1.00 0.00 O ATOM 516 CB CYS A 36 1.388 -2.237 -1.160 1.00 0.00 C ATOM 517 SG CYS A 36 0.879 -3.769 -1.978 1.00 0.00 S ATOM 0 H CYS A 36 3.947 -1.532 -1.303 1.00 0.00 H new ATOM 0 HA CYS A 36 1.561 -1.403 -3.172 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.103 -2.456 -0.367 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.528 -1.759 -0.691 1.00 0.00 H new ATOM 522 N ARG A 37 1.006 0.897 -2.469 1.00 0.00 N ATOM 523 CA ARG A 37 0.780 2.326 -2.103 1.00 0.00 C ATOM 524 C ARG A 37 -0.720 2.639 -2.098 1.00 0.00 C ATOM 525 O ARG A 37 -1.403 2.467 -3.088 1.00 0.00 O ATOM 526 CB ARG A 37 1.495 3.126 -3.192 1.00 0.00 C ATOM 527 CG ARG A 37 1.045 4.587 -3.138 1.00 0.00 C ATOM 528 CD ARG A 37 1.551 5.321 -4.382 1.00 0.00 C ATOM 529 NE ARG A 37 1.015 6.705 -4.258 1.00 0.00 N ATOM 530 CZ ARG A 37 0.905 7.463 -5.317 1.00 0.00 C ATOM 531 NH1 ARG A 37 1.277 7.018 -6.488 1.00 0.00 N ATOM 532 NH2 ARG A 37 0.425 8.671 -5.202 1.00 0.00 N ATOM 0 H ARG A 37 0.486 0.569 -3.283 1.00 0.00 H new ATOM 0 HA ARG A 37 1.155 2.566 -1.108 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.574 3.063 -3.054 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.274 2.703 -4.172 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.042 4.642 -3.087 1.00 0.00 H new ATOM 0 HG3 ARG A 37 1.431 5.065 -2.238 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.640 5.322 -4.424 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.197 4.841 -5.295 1.00 0.00 H new ATOM 0 HE ARG A 37 0.733 7.062 -3.345 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.655 6.075 -6.579 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.189 7.614 -7.311 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.137 9.021 -4.288 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.338 9.266 -6.026 1.00 0.00 H new ATOM 546 N CYS A 38 -1.236 3.097 -0.989 1.00 0.00 N ATOM 547 CA CYS A 38 -2.691 3.419 -0.921 1.00 0.00 C ATOM 548 C CYS A 38 -2.921 4.905 -1.202 1.00 0.00 C ATOM 549 O CYS A 38 -2.011 5.707 -1.134 1.00 0.00 O ATOM 550 CB CYS A 38 -3.108 3.069 0.508 1.00 0.00 C ATOM 551 SG CYS A 38 -2.962 1.281 0.755 1.00 0.00 S ATOM 0 H CYS A 38 -0.714 3.262 -0.128 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.270 2.867 -1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.478 3.599 1.223 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.134 3.390 0.688 1.00 0.00 H new ATOM 556 N TYR A 39 -4.130 5.279 -1.523 1.00 0.00 N ATOM 557 CA TYR A 39 -4.404 6.718 -1.813 1.00 0.00 C ATOM 558 C TYR A 39 -5.575 7.228 -0.968 1.00 0.00 C ATOM 559 O TYR A 39 -6.422 6.471 -0.535 1.00 0.00 O ATOM 560 CB TYR A 39 -4.749 6.766 -3.303 1.00 0.00 C ATOM 561 CG TYR A 39 -6.019 5.989 -3.559 1.00 0.00 C ATOM 562 CD1 TYR A 39 -5.984 4.591 -3.620 1.00 0.00 C ATOM 563 CD2 TYR A 39 -7.231 6.668 -3.740 1.00 0.00 C ATOM 564 CE1 TYR A 39 -7.160 3.871 -3.860 1.00 0.00 C ATOM 565 CE2 TYR A 39 -8.407 5.947 -3.979 1.00 0.00 C ATOM 566 CZ TYR A 39 -8.372 4.549 -4.039 1.00 0.00 C ATOM 567 OH TYR A 39 -9.531 3.839 -4.276 1.00 0.00 O ATOM 0 H TYR A 39 -4.935 4.657 -1.597 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.551 7.352 -1.572 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.874 7.800 -3.624 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.931 6.347 -3.889 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -5.049 4.068 -3.482 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -7.258 7.747 -3.695 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -7.133 2.792 -3.907 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -9.342 6.470 -4.117 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.841 3.430 -3.441 1.00 0.00 H new ATOM 577 N THR A 40 -5.625 8.513 -0.730 1.00 0.00 N ATOM 578 CA THR A 40 -6.734 9.084 0.087 1.00 0.00 C ATOM 579 C THR A 40 -7.326 10.313 -0.609 1.00 0.00 C ATOM 580 O THR A 40 -6.581 10.999 -1.289 1.00 0.00 O ATOM 581 CB THR A 40 -6.083 9.484 1.412 1.00 0.00 C ATOM 582 OG1 THR A 40 -5.033 10.410 1.162 1.00 0.00 O ATOM 583 CG2 THR A 40 -5.516 8.242 2.103 1.00 0.00 C ATOM 584 OXT THR A 40 -8.512 10.547 -0.449 1.00 0.00 O ATOM 0 H THR A 40 -4.943 9.192 -1.068 1.00 0.00 H new ATOM 0 HA THR A 40 -7.549 8.375 0.229 1.00 0.00 H new ATOM 0 HB THR A 40 -6.830 9.945 2.058 1.00 0.00 H new ATOM 0 HG1 THR A 40 -4.616 10.669 2.010 1.00 0.00 H new ATOM 0 HG21 THR A 40 -5.053 8.530 3.047 1.00 0.00 H new ATOM 0 HG22 THR A 40 -6.321 7.533 2.296 1.00 0.00 H new ATOM 0 HG23 THR A 40 -4.769 7.777 1.460 1.00 0.00 H new