USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 231 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 GLN : amide:sc= -0.969 X(o=-0.97,f=-0.93) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.532 USER MOD Single : A 17 GLN : amide:sc= -0.573 K(o=-0.57,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 144:sc= 0.335 (180deg=0.00612) USER MOD Single : A 26 GLN : amide:sc= 0.866 K(o=0.87,f=-0.92) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -130:sc= -0.321 (180deg=-1.38) USER MOD ----------------------------------------------------------------- ATOM 74 N GLN A 5 -8.601 -6.192 1.647 1.00 0.00 N ATOM 75 CA GLN A 5 -8.997 -6.225 3.043 1.00 0.00 C ATOM 76 C GLN A 5 -7.810 -6.585 3.952 1.00 0.00 C ATOM 77 O GLN A 5 -7.574 -5.909 4.951 1.00 0.00 O ATOM 78 CB GLN A 5 -10.169 -7.195 3.172 1.00 0.00 C ATOM 79 CG GLN A 5 -11.452 -6.509 2.690 1.00 0.00 C ATOM 80 CD GLN A 5 -11.487 -6.279 1.176 1.00 0.00 C ATOM 81 OE1 GLN A 5 -11.701 -7.216 0.413 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.270 -5.038 0.727 1.00 0.00 N ATOM 0 HA GLN A 5 -9.320 -5.239 3.376 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.980 -8.092 2.583 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.280 -7.512 4.209 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.310 -7.117 2.978 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.556 -5.550 3.198 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.095 -4.280 1.387 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.280 -4.849 -0.275 1.00 0.00 H new ATOM 91 N ASP A 6 -7.053 -7.637 3.606 1.00 0.00 N ATOM 92 CA ASP A 6 -5.840 -8.039 4.327 1.00 0.00 C ATOM 93 C ASP A 6 -4.808 -6.909 4.272 1.00 0.00 C ATOM 94 O ASP A 6 -4.135 -6.609 5.254 1.00 0.00 O ATOM 95 CB ASP A 6 -5.243 -9.298 3.680 1.00 0.00 C ATOM 96 CG ASP A 6 -5.798 -10.572 4.308 1.00 0.00 C ATOM 97 OD1 ASP A 6 -5.049 -11.309 4.945 1.00 0.00 O ATOM 98 OD2 ASP A 6 -7.127 -10.804 4.112 1.00 0.00 O ATOM 0 H ASP A 6 -7.269 -8.237 2.810 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.098 -8.250 5.365 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.459 -9.295 2.612 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.158 -9.282 3.786 1.00 0.00 H new ATOM 104 N PHE A 7 -4.723 -6.280 3.101 1.00 0.00 N ATOM 105 CA PHE A 7 -3.990 -5.069 2.797 1.00 0.00 C ATOM 106 C PHE A 7 -4.373 -4.036 3.834 1.00 0.00 C ATOM 107 O PHE A 7 -3.513 -3.666 4.610 1.00 0.00 O ATOM 108 CB PHE A 7 -4.371 -4.680 1.368 1.00 0.00 C ATOM 109 CG PHE A 7 -3.882 -3.391 0.741 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.431 -2.145 1.107 1.00 0.00 C ATOM 111 CD2 PHE A 7 -2.982 -3.462 -0.337 1.00 0.00 C ATOM 112 CE1 PHE A 7 -4.211 -1.019 0.296 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.782 -2.345 -1.161 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.434 -1.139 -0.868 1.00 0.00 C ATOM 0 H PHE A 7 -5.207 -6.640 2.279 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.906 -5.177 2.839 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.041 -5.492 0.720 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.460 -4.660 1.325 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.019 -2.056 2.008 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.444 -4.378 -0.531 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.638 -0.065 0.567 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.128 -2.414 -2.018 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.338 -0.299 -1.540 1.00 0.00 H new ATOM 124 N VAL A 8 -5.644 -3.631 3.924 1.00 0.00 N ATOM 125 CA VAL A 8 -6.091 -2.672 4.930 1.00 0.00 C ATOM 126 C VAL A 8 -5.651 -3.067 6.341 1.00 0.00 C ATOM 127 O VAL A 8 -5.246 -2.196 7.111 1.00 0.00 O ATOM 128 CB VAL A 8 -7.612 -2.466 4.808 1.00 0.00 C ATOM 129 CG1 VAL A 8 -8.279 -1.985 6.105 1.00 0.00 C ATOM 130 CG2 VAL A 8 -7.845 -1.413 3.726 1.00 0.00 C ATOM 0 H VAL A 8 -6.385 -3.958 3.304 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.608 -1.714 4.741 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.058 -3.431 4.568 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -9.349 -1.863 5.940 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -8.115 -2.720 6.893 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.847 -1.030 6.404 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.915 -1.240 3.611 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.356 -0.482 4.013 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.431 -1.764 2.781 1.00 0.00 H new ATOM 140 N SER A 9 -5.692 -4.365 6.671 1.00 0.00 N ATOM 141 CA SER A 9 -5.322 -4.830 8.005 1.00 0.00 C ATOM 142 C SER A 9 -3.836 -4.587 8.316 1.00 0.00 C ATOM 143 O SER A 9 -3.481 -4.378 9.474 1.00 0.00 O ATOM 144 CB SER A 9 -5.693 -6.309 8.169 1.00 0.00 C ATOM 145 OG SER A 9 -5.587 -6.689 9.524 1.00 0.00 O ATOM 0 H SER A 9 -5.978 -5.106 6.031 1.00 0.00 H new ATOM 0 HA SER A 9 -5.887 -4.245 8.730 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.710 -6.478 7.814 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.035 -6.927 7.558 1.00 0.00 H new ATOM 0 HG SER A 9 -5.827 -7.634 9.618 1.00 0.00 H new ATOM 151 N VAL A 10 -2.977 -4.630 7.291 1.00 0.00 N ATOM 152 CA VAL A 10 -1.520 -4.559 7.392 1.00 0.00 C ATOM 153 C VAL A 10 -0.997 -3.152 7.047 1.00 0.00 C ATOM 154 O VAL A 10 0.069 -2.747 7.514 1.00 0.00 O ATOM 155 CB VAL A 10 -0.947 -5.635 6.452 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.578 -5.565 6.328 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.317 -7.040 6.950 1.00 0.00 C ATOM 0 H VAL A 10 -3.296 -4.719 6.326 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.197 -4.747 8.416 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.385 -5.440 5.473 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.924 -6.347 5.653 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.867 -4.591 5.933 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.030 -5.707 7.310 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.903 -7.787 6.273 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.909 -7.191 7.949 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.402 -7.141 6.982 1.00 0.00 H new ATOM 167 N PHE A 11 -1.732 -2.417 6.208 1.00 0.00 N ATOM 168 CA PHE A 11 -1.383 -1.115 5.669 1.00 0.00 C ATOM 169 C PHE A 11 -1.805 -0.053 6.670 1.00 0.00 C ATOM 170 O PHE A 11 -1.049 0.880 6.937 1.00 0.00 O ATOM 171 CB PHE A 11 -2.090 -0.921 4.312 1.00 0.00 C ATOM 172 CG PHE A 11 -1.368 -1.556 3.131 1.00 0.00 C ATOM 173 CD1 PHE A 11 -0.927 -2.892 3.197 1.00 0.00 C ATOM 174 CD2 PHE A 11 -1.123 -0.808 1.962 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.253 -3.475 2.118 1.00 0.00 C ATOM 176 CE2 PHE A 11 -0.449 -1.398 0.876 1.00 0.00 C ATOM 177 CZ PHE A 11 -0.040 -2.740 0.945 1.00 0.00 C ATOM 0 H PHE A 11 -2.639 -2.741 5.872 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.309 -1.036 5.504 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.094 -1.340 4.376 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.201 0.147 4.123 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.111 -3.472 4.089 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.453 0.219 1.899 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.103 -4.492 2.190 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.246 -0.818 -0.012 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.438 -3.204 0.095 1.00 0.00 H new ATOM 187 N GLY A 12 -3.028 -0.189 7.194 1.00 0.00 N ATOM 188 CA GLY A 12 -3.622 0.789 8.082 1.00 0.00 C ATOM 189 C GLY A 12 -4.225 1.942 7.283 1.00 0.00 C ATOM 190 O GLY A 12 -4.534 2.976 7.871 1.00 0.00 O ATOM 0 H GLY A 12 -3.630 -0.991 7.006 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.395 0.316 8.688 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.867 1.171 8.769 1.00 0.00 H new ATOM 194 N ILE A 13 -4.379 1.782 5.956 1.00 0.00 N ATOM 195 CA ILE A 13 -4.963 2.803 5.099 1.00 0.00 C ATOM 196 C ILE A 13 -5.909 2.158 4.093 1.00 0.00 C ATOM 197 O ILE A 13 -5.642 1.069 3.587 1.00 0.00 O ATOM 198 CB ILE A 13 -3.895 3.674 4.407 1.00 0.00 C ATOM 199 CG1 ILE A 13 -2.918 2.906 3.500 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.126 4.503 5.448 1.00 0.00 C ATOM 201 CD1 ILE A 13 -2.178 3.843 2.546 1.00 0.00 C ATOM 0 H ILE A 13 -4.099 0.937 5.458 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.537 3.482 5.730 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.449 4.330 3.736 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -2.196 2.369 4.115 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.466 2.159 2.925 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.375 5.113 4.945 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.821 5.151 5.983 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.636 3.834 6.155 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.497 3.264 1.922 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.899 4.361 1.913 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.610 4.574 3.122 1.00 0.00 H new ATOM 213 N THR A 14 -7.022 2.850 3.827 1.00 0.00 N ATOM 214 CA THR A 14 -8.090 2.402 2.948 1.00 0.00 C ATOM 215 C THR A 14 -7.686 2.354 1.487 1.00 0.00 C ATOM 216 O THR A 14 -6.706 2.957 1.063 1.00 0.00 O ATOM 217 CB THR A 14 -9.393 3.218 3.187 1.00 0.00 C ATOM 218 OG1 THR A 14 -9.944 3.721 1.993 1.00 0.00 O ATOM 219 CG2 THR A 14 -9.240 4.465 4.065 1.00 0.00 C ATOM 0 H THR A 14 -7.203 3.767 4.235 1.00 0.00 H new ATOM 0 HA THR A 14 -8.301 1.366 3.213 1.00 0.00 H new ATOM 0 HB THR A 14 -10.020 2.475 3.680 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.760 4.224 2.196 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.206 4.959 4.167 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.875 4.174 5.050 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.529 5.150 3.603 1.00 0.00 H new ATOM 227 N ARG A 15 -8.497 1.602 0.741 1.00 0.00 N ATOM 228 CA ARG A 15 -8.475 1.479 -0.703 1.00 0.00 C ATOM 229 C ARG A 15 -8.624 2.880 -1.303 1.00 0.00 C ATOM 230 O ARG A 15 -7.942 3.223 -2.267 1.00 0.00 O ATOM 231 CB ARG A 15 -9.683 0.610 -1.110 1.00 0.00 C ATOM 232 CG ARG A 15 -9.271 -0.720 -1.748 1.00 0.00 C ATOM 233 CD ARG A 15 -10.488 -1.607 -2.023 1.00 0.00 C ATOM 234 NE ARG A 15 -11.137 -1.904 -0.755 1.00 0.00 N ATOM 235 CZ ARG A 15 -12.397 -2.338 -0.586 1.00 0.00 C ATOM 236 NH1 ARG A 15 -13.133 -2.722 -1.639 1.00 0.00 N ATOM 237 NH2 ARG A 15 -12.922 -2.386 0.646 1.00 0.00 N ATOM 0 H ARG A 15 -9.229 1.031 1.163 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.548 1.027 -1.056 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -10.294 0.411 -0.230 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.305 1.166 -1.811 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.740 -0.529 -2.680 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.579 -1.243 -1.088 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -11.182 -1.101 -2.695 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -10.181 -2.529 -2.517 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.580 -1.769 0.089 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.737 -2.686 -2.578 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -14.089 -3.050 -1.501 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -12.365 -2.094 1.449 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -13.878 -2.715 0.780 1.00 0.00 H new ATOM 251 N GLY A 16 -9.521 3.679 -0.711 1.00 0.00 N ATOM 252 CA GLY A 16 -9.809 5.032 -1.153 1.00 0.00 C ATOM 253 C GLY A 16 -8.599 5.936 -0.940 1.00 0.00 C ATOM 254 O GLY A 16 -8.142 6.590 -1.876 1.00 0.00 O ATOM 0 H GLY A 16 -10.070 3.391 0.099 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.083 5.025 -2.208 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.665 5.425 -0.604 1.00 0.00 H new ATOM 258 N GLN A 17 -8.075 5.963 0.292 1.00 0.00 N ATOM 259 CA GLN A 17 -6.927 6.789 0.636 1.00 0.00 C ATOM 260 C GLN A 17 -5.689 6.359 -0.151 1.00 0.00 C ATOM 261 O GLN A 17 -4.918 7.206 -0.592 1.00 0.00 O ATOM 262 CB GLN A 17 -6.688 6.726 2.145 1.00 0.00 C ATOM 263 CG GLN A 17 -5.518 7.619 2.579 1.00 0.00 C ATOM 264 CD GLN A 17 -5.462 7.774 4.096 1.00 0.00 C ATOM 265 OE1 GLN A 17 -5.340 8.883 4.608 1.00 0.00 O ATOM 266 NE2 GLN A 17 -5.557 6.658 4.821 1.00 0.00 N ATOM 0 H GLN A 17 -8.438 5.413 1.070 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.133 7.824 0.362 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.593 7.034 2.669 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.486 5.696 2.437 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.581 7.191 2.222 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.618 8.601 2.116 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.657 5.755 4.357 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.529 6.708 5.839 1.00 0.00 H new ATOM 275 N PHE A 18 -5.502 5.049 -0.344 1.00 0.00 N ATOM 276 CA PHE A 18 -4.386 4.515 -1.099 1.00 0.00 C ATOM 277 C PHE A 18 -4.465 5.000 -2.547 1.00 0.00 C ATOM 278 O PHE A 18 -3.477 5.495 -3.079 1.00 0.00 O ATOM 279 CB PHE A 18 -4.402 2.989 -1.012 1.00 0.00 C ATOM 280 CG PHE A 18 -3.289 2.323 -1.788 1.00 0.00 C ATOM 281 CD1 PHE A 18 -3.490 1.960 -3.132 1.00 0.00 C ATOM 282 CD2 PHE A 18 -2.060 2.052 -1.162 1.00 0.00 C ATOM 283 CE1 PHE A 18 -2.476 1.289 -3.837 1.00 0.00 C ATOM 284 CE2 PHE A 18 -1.056 1.361 -1.861 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.264 0.979 -3.197 1.00 0.00 C ATOM 0 H PHE A 18 -6.129 4.334 0.025 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.444 4.869 -0.681 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.330 2.693 0.035 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.360 2.623 -1.382 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.423 2.197 -3.622 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.888 2.374 -0.146 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.628 1.012 -4.870 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.123 1.123 -1.371 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.492 0.447 -3.732 1.00 0.00 H new ATOM 295 N ALA A 19 -5.643 4.886 -3.175 1.00 0.00 N ATOM 296 CA ALA A 19 -5.845 5.349 -4.541 1.00 0.00 C ATOM 297 C ALA A 19 -5.699 6.872 -4.669 1.00 0.00 C ATOM 298 O ALA A 19 -5.433 7.360 -5.765 1.00 0.00 O ATOM 299 CB ALA A 19 -7.227 4.901 -5.023 1.00 0.00 C ATOM 0 H ALA A 19 -6.472 4.473 -2.749 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.069 4.907 -5.167 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.385 5.244 -6.045 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.288 3.813 -4.992 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.994 5.326 -4.375 1.00 0.00 H new ATOM 305 N ALA A 20 -5.817 7.616 -3.559 1.00 0.00 N ATOM 306 CA ALA A 20 -5.598 9.056 -3.520 1.00 0.00 C ATOM 307 C ALA A 20 -4.110 9.384 -3.363 1.00 0.00 C ATOM 308 O ALA A 20 -3.644 10.372 -3.928 1.00 0.00 O ATOM 309 CB ALA A 20 -6.424 9.679 -2.392 1.00 0.00 C ATOM 0 H ALA A 20 -6.071 7.221 -2.654 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.926 9.484 -4.467 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.255 10.756 -2.369 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.482 9.481 -2.564 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.124 9.244 -1.439 1.00 0.00 H new ATOM 315 N LEU A 21 -3.366 8.570 -2.600 1.00 0.00 N ATOM 316 CA LEU A 21 -1.937 8.759 -2.373 1.00 0.00 C ATOM 317 C LEU A 21 -1.180 8.678 -3.708 1.00 0.00 C ATOM 318 O LEU A 21 -1.639 7.985 -4.615 1.00 0.00 O ATOM 319 CB LEU A 21 -1.417 7.679 -1.409 1.00 0.00 C ATOM 320 CG LEU A 21 -1.677 7.996 0.071 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.312 6.783 0.931 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.859 9.199 0.550 1.00 0.00 C ATOM 0 H LEU A 21 -3.749 7.755 -2.121 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.772 9.742 -1.931 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.888 6.727 -1.656 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.345 7.554 -1.562 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.736 8.236 0.171 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.498 7.012 1.980 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.920 5.929 0.633 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.258 6.543 0.793 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.073 9.389 1.602 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.203 8.988 0.428 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.125 10.077 -0.038 1.00 0.00 H new ATOM 334 N PRO A 22 -0.026 9.358 -3.854 1.00 0.00 N ATOM 335 CA PRO A 22 0.785 9.301 -5.065 1.00 0.00 C ATOM 336 C PRO A 22 1.136 7.873 -5.480 1.00 0.00 C ATOM 337 O PRO A 22 1.369 7.021 -4.625 1.00 0.00 O ATOM 338 CB PRO A 22 2.065 10.068 -4.740 1.00 0.00 C ATOM 339 CG PRO A 22 1.626 11.063 -3.675 1.00 0.00 C ATOM 340 CD PRO A 22 0.569 10.280 -2.896 1.00 0.00 C ATOM 0 HA PRO A 22 0.230 9.727 -5.901 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.847 9.405 -4.371 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.464 10.573 -5.620 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.457 11.366 -3.037 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.214 11.971 -4.115 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.017 9.741 -2.061 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.183 10.948 -2.477 1.00 0.00 H new ATOM 348 N GLY A 23 1.215 7.635 -6.794 1.00 0.00 N ATOM 349 CA GLY A 23 1.586 6.353 -7.379 1.00 0.00 C ATOM 350 C GLY A 23 2.884 5.788 -6.798 1.00 0.00 C ATOM 351 O GLY A 23 3.020 4.573 -6.660 1.00 0.00 O ATOM 0 H GLY A 23 1.017 8.351 -7.493 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.779 5.638 -7.217 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.697 6.469 -8.457 1.00 0.00 H new ATOM 355 N TRP A 24 3.835 6.659 -6.439 1.00 0.00 N ATOM 356 CA TRP A 24 5.078 6.237 -5.817 1.00 0.00 C ATOM 357 C TRP A 24 4.832 5.697 -4.414 1.00 0.00 C ATOM 358 O TRP A 24 5.314 4.621 -4.081 1.00 0.00 O ATOM 359 CB TRP A 24 6.113 7.377 -5.860 1.00 0.00 C ATOM 360 CG TRP A 24 5.994 8.413 -4.782 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.427 9.636 -4.883 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.423 8.289 -3.397 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.412 10.246 -3.643 1.00 0.00 N ATOM 364 CE2 TRP A 24 5.987 9.440 -2.681 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.046 7.261 -2.660 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.156 9.563 -1.293 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.245 7.389 -1.273 1.00 0.00 C ATOM 368 CH2 TRP A 24 6.799 8.533 -0.589 1.00 0.00 C ATOM 0 H TRP A 24 3.758 7.667 -6.574 1.00 0.00 H new ATOM 0 HA TRP A 24 5.501 5.409 -6.386 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.110 6.939 -5.807 1.00 0.00 H new ATOM 0 HB3 TRP A 24 6.035 7.876 -6.826 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.044 10.070 -5.794 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.026 11.173 -3.462 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.374 6.365 -3.166 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 5.796 10.439 -0.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 7.745 6.601 -0.729 1.00 0.00 H new ATOM 0 HH2 TRP A 24 6.951 8.619 0.477 1.00 0.00 H new ATOM 379 N LYS A 25 4.113 6.442 -3.574 1.00 0.00 N ATOM 380 CA LYS A 25 3.844 6.018 -2.213 1.00 0.00 C ATOM 381 C LYS A 25 3.042 4.709 -2.271 1.00 0.00 C ATOM 382 O LYS A 25 3.232 3.832 -1.432 1.00 0.00 O ATOM 383 CB LYS A 25 3.137 7.159 -1.467 1.00 0.00 C ATOM 384 CG LYS A 25 2.355 6.739 -0.226 1.00 0.00 C ATOM 385 CD LYS A 25 3.320 6.334 0.895 1.00 0.00 C ATOM 386 CE LYS A 25 2.569 6.196 2.221 1.00 0.00 C ATOM 387 NZ LYS A 25 3.473 5.808 3.318 1.00 0.00 N ATOM 0 H LYS A 25 3.708 7.345 -3.820 1.00 0.00 H new ATOM 0 HA LYS A 25 4.755 5.809 -1.653 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.884 7.897 -1.174 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.454 7.654 -2.157 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.721 7.560 0.109 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.696 5.905 -0.467 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.804 5.390 0.644 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.108 7.080 0.992 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.084 7.141 2.465 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.781 5.451 2.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.175 6.278 4.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.438 4.777 3.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.445 6.095 3.085 1.00 0.00 H new ATOM 401 N GLN A 26 2.168 4.572 -3.281 1.00 0.00 N ATOM 402 CA GLN A 26 1.365 3.371 -3.487 1.00 0.00 C ATOM 403 C GLN A 26 2.266 2.164 -3.728 1.00 0.00 C ATOM 404 O GLN A 26 2.177 1.165 -3.014 1.00 0.00 O ATOM 405 CB GLN A 26 0.419 3.522 -4.688 1.00 0.00 C ATOM 406 CG GLN A 26 -0.797 4.406 -4.411 1.00 0.00 C ATOM 407 CD GLN A 26 -1.754 4.422 -5.606 1.00 0.00 C ATOM 408 OE1 GLN A 26 -1.862 3.443 -6.340 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.453 5.536 -5.809 1.00 0.00 N ATOM 0 H GLN A 26 2.003 5.299 -3.977 1.00 0.00 H new ATOM 0 HA GLN A 26 0.772 3.224 -2.585 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.976 3.940 -5.527 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.075 2.534 -4.994 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.321 4.042 -3.527 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.469 5.422 -4.191 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.339 6.331 -5.180 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.102 5.595 -6.593 1.00 0.00 H new ATOM 418 N LEU A 27 3.116 2.255 -4.757 1.00 0.00 N ATOM 419 CA LEU A 27 3.983 1.159 -5.160 1.00 0.00 C ATOM 420 C LEU A 27 4.960 0.823 -4.035 1.00 0.00 C ATOM 421 O LEU A 27 5.195 -0.351 -3.759 1.00 0.00 O ATOM 422 CB LEU A 27 4.628 1.495 -6.520 1.00 0.00 C ATOM 423 CG LEU A 27 5.972 2.237 -6.518 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.184 1.316 -6.308 1.00 0.00 C ATOM 425 CD2 LEU A 27 6.154 2.944 -7.867 1.00 0.00 C ATOM 0 H LEU A 27 3.217 3.093 -5.329 1.00 0.00 H new ATOM 0 HA LEU A 27 3.419 0.241 -5.321 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.763 0.561 -7.065 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.917 2.095 -7.088 1.00 0.00 H new ATOM 0 HG LEU A 27 5.936 2.936 -5.682 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.098 1.910 -6.318 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.092 0.807 -5.348 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.222 0.577 -7.108 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.106 3.474 -7.874 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.143 2.206 -8.669 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.342 3.655 -8.017 1.00 0.00 H new ATOM 437 N GLN A 28 5.482 1.852 -3.356 1.00 0.00 N ATOM 438 CA GLN A 28 6.373 1.680 -2.220 1.00 0.00 C ATOM 439 C GLN A 28 5.691 0.839 -1.143 1.00 0.00 C ATOM 440 O GLN A 28 6.248 -0.173 -0.736 1.00 0.00 O ATOM 441 CB GLN A 28 6.838 3.027 -1.648 1.00 0.00 C ATOM 442 CG GLN A 28 8.085 2.783 -0.786 1.00 0.00 C ATOM 443 CD GLN A 28 8.427 3.975 0.096 1.00 0.00 C ATOM 444 OE1 GLN A 28 9.369 4.712 -0.181 1.00 0.00 O ATOM 445 NE2 GLN A 28 7.666 4.150 1.179 1.00 0.00 N ATOM 0 H GLN A 28 5.293 2.828 -3.586 1.00 0.00 H new ATOM 0 HA GLN A 28 7.263 1.157 -2.569 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.065 3.724 -2.455 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.046 3.479 -1.050 1.00 0.00 H new ATOM 0 HG2 GLN A 28 7.923 1.906 -0.159 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.933 2.560 -1.434 1.00 0.00 H new ATOM 0 HE21 GLN A 28 6.893 3.511 1.368 1.00 0.00 H new ATOM 0 HE22 GLN A 28 7.857 4.922 1.817 1.00 0.00 H new ATOM 454 N MET A 29 4.495 1.243 -0.690 1.00 0.00 N ATOM 455 CA MET A 29 3.745 0.528 0.334 1.00 0.00 C ATOM 456 C MET A 29 3.527 -0.941 -0.031 1.00 0.00 C ATOM 457 O MET A 29 3.722 -1.805 0.821 1.00 0.00 O ATOM 458 CB MET A 29 2.413 1.238 0.585 1.00 0.00 C ATOM 459 CG MET A 29 2.628 2.547 1.351 1.00 0.00 C ATOM 460 SD MET A 29 2.809 2.373 3.147 1.00 0.00 S ATOM 461 CE MET A 29 1.068 2.267 3.634 1.00 0.00 C ATOM 0 H MET A 29 4.024 2.081 -1.031 1.00 0.00 H new ATOM 0 HA MET A 29 4.333 0.535 1.252 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.922 1.445 -0.366 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.749 0.585 1.152 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.519 3.036 0.958 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.786 3.209 1.150 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.999 2.156 4.716 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.549 3.175 3.328 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.607 1.405 3.151 1.00 0.00 H new ATOM 471 N LYS A 30 3.150 -1.231 -1.283 1.00 0.00 N ATOM 472 CA LYS A 30 2.986 -2.605 -1.743 1.00 0.00 C ATOM 473 C LYS A 30 4.260 -3.426 -1.543 1.00 0.00 C ATOM 474 O LYS A 30 4.193 -4.508 -0.962 1.00 0.00 O ATOM 475 CB LYS A 30 2.507 -2.648 -3.200 1.00 0.00 C ATOM 476 CG LYS A 30 0.996 -2.403 -3.288 1.00 0.00 C ATOM 477 CD LYS A 30 0.533 -2.466 -4.748 1.00 0.00 C ATOM 478 CE LYS A 30 -0.997 -2.511 -4.838 1.00 0.00 C ATOM 479 NZ LYS A 30 -1.457 -2.537 -6.237 1.00 0.00 N ATOM 0 H LYS A 30 2.954 -0.526 -1.993 1.00 0.00 H new ATOM 0 HA LYS A 30 2.212 -3.066 -1.129 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.036 -1.894 -3.783 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.748 -3.617 -3.638 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.464 -3.149 -2.698 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.753 -1.429 -2.864 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.907 -1.597 -5.290 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.955 -3.348 -5.229 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.367 -3.394 -4.316 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.418 -1.642 -4.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.496 -2.567 -6.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.124 -1.682 -6.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.075 -3.380 -6.712 1.00 0.00 H new ATOM 493 N LYS A 31 5.415 -2.921 -1.995 1.00 0.00 N ATOM 494 CA LYS A 31 6.676 -3.614 -1.789 1.00 0.00 C ATOM 495 C LYS A 31 7.022 -3.743 -0.306 1.00 0.00 C ATOM 496 O LYS A 31 7.460 -4.801 0.127 1.00 0.00 O ATOM 497 CB LYS A 31 7.832 -2.888 -2.477 1.00 0.00 C ATOM 498 CG LYS A 31 7.685 -2.758 -3.989 1.00 0.00 C ATOM 499 CD LYS A 31 8.919 -2.095 -4.621 1.00 0.00 C ATOM 500 CE LYS A 31 10.249 -2.817 -4.331 1.00 0.00 C ATOM 501 NZ LYS A 31 10.907 -2.358 -3.089 1.00 0.00 N ATOM 0 H LYS A 31 5.494 -2.039 -2.502 1.00 0.00 H new ATOM 0 HA LYS A 31 6.544 -4.606 -2.222 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.926 -1.891 -2.047 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.759 -3.418 -2.259 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.537 -3.745 -4.427 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.797 -2.170 -4.220 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.776 -2.043 -5.700 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.990 -1.069 -4.259 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.064 -3.889 -4.261 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.927 -2.665 -5.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.903 -2.132 -3.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.423 -1.509 -2.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.859 -3.110 -2.372 1.00 0.00 H new ATOM 515 N GLU A 32 6.861 -2.661 0.459 1.00 0.00 N ATOM 516 CA GLU A 32 7.353 -2.557 1.822 1.00 0.00 C ATOM 517 C GLU A 32 6.598 -3.496 2.760 1.00 0.00 C ATOM 518 O GLU A 32 7.227 -4.251 3.497 1.00 0.00 O ATOM 519 CB GLU A 32 7.270 -1.095 2.288 1.00 0.00 C ATOM 520 CG GLU A 32 8.447 -0.251 1.773 1.00 0.00 C ATOM 521 CD GLU A 32 9.817 -0.677 2.304 1.00 0.00 C ATOM 522 OE1 GLU A 32 10.814 -0.463 1.621 1.00 0.00 O ATOM 523 OE2 GLU A 32 9.842 -1.265 3.534 1.00 0.00 O ATOM 0 H GLU A 32 6.377 -1.823 0.138 1.00 0.00 H new ATOM 0 HA GLU A 32 8.397 -2.869 1.846 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.333 -0.658 1.941 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.253 -1.064 3.377 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.463 -0.300 0.684 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.275 0.791 2.043 1.00 0.00 H new