USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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 13 THR OG1 : rot 180:sc= 0.0672 USER MOD Set 1.2: A 16 GLN : amide:sc= -2.8! C(o=-2.7!,f=-5.4!) USER MOD Set 2.1: A 7 TYR OH : rot 30:sc= 0 USER MOD Set 2.2: A 11 ASN : amide:sc= 0 X(o=0,f=0.018) USER MOD Single : A 17 MET CE :methyl -145:sc= -0.476 (180deg=-2.03!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= -0.32 K(o=-0.32,f=-2.9!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HE2:sc= -0.217 X(o=-0.22,f=-0.12) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0.0015) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.128 K(o=-0.13,f=-2!) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 90 N TYR A 7 -5.534 2.756 2.952 1.00 0.00 N ATOM 91 CA TYR A 7 -6.289 2.539 1.722 1.00 0.00 C ATOM 92 C TYR A 7 -6.618 3.867 1.044 1.00 0.00 C ATOM 93 O TYR A 7 -6.927 4.854 1.713 1.00 0.00 O ATOM 94 CB TYR A 7 -7.577 1.769 2.017 1.00 0.00 C ATOM 95 CG TYR A 7 -8.231 1.190 0.783 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.702 0.072 0.152 1.00 0.00 C ATOM 97 CD2 TYR A 7 -9.378 1.763 0.250 1.00 0.00 C ATOM 98 CE1 TYR A 7 -8.297 -0.459 -0.977 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.980 1.238 -0.878 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.435 0.128 -1.487 1.00 0.00 C ATOM 101 OH TYR A 7 -10.031 -0.398 -2.611 1.00 0.00 O ATOM 0 HA TYR A 7 -5.671 1.950 1.045 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.356 0.961 2.714 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.283 2.435 2.514 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.811 -0.390 0.550 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.807 2.633 0.725 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.873 -1.329 -1.457 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.872 1.695 -1.280 1.00 0.00 H new ATOM 0 HH TYR A 7 -9.869 -1.364 -2.645 1.00 0.00 H new ATOM 111 N PRO A 8 -6.551 3.912 -0.298 1.00 0.00 N ATOM 112 CA PRO A 8 -6.835 5.122 -1.063 1.00 0.00 C ATOM 113 C PRO A 8 -8.316 5.270 -1.397 1.00 0.00 C ATOM 114 O PRO A 8 -8.803 4.693 -2.369 1.00 0.00 O ATOM 115 CB PRO A 8 -6.019 4.904 -2.332 1.00 0.00 C ATOM 116 CG PRO A 8 -6.042 3.426 -2.544 1.00 0.00 C ATOM 117 CD PRO A 8 -6.184 2.788 -1.181 1.00 0.00 C ATOM 0 HA PRO A 8 -6.585 6.031 -0.515 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.455 5.433 -3.180 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.000 5.272 -2.216 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.872 3.142 -3.191 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.127 3.092 -3.033 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.951 2.013 -1.181 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.254 2.317 -0.862 1.00 0.00 H new ATOM 125 N GLY A 9 -9.028 6.050 -0.588 1.00 0.00 N ATOM 126 CA GLY A 9 -10.445 6.260 -0.821 1.00 0.00 C ATOM 127 C GLY A 9 -11.229 4.968 -0.833 1.00 0.00 C ATOM 128 O GLY A 9 -10.648 3.886 -0.905 1.00 0.00 O ATOM 0 H GLY A 9 -8.649 6.539 0.223 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.844 6.916 -0.047 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.581 6.772 -1.773 1.00 0.00 H new ATOM 132 N ASP A 10 -12.555 5.076 -0.782 1.00 0.00 N ATOM 133 CA ASP A 10 -13.415 3.899 -0.809 1.00 0.00 C ATOM 134 C ASP A 10 -12.995 2.973 -1.945 1.00 0.00 C ATOM 135 O ASP A 10 -13.156 1.755 -1.867 1.00 0.00 O ATOM 136 CB ASP A 10 -14.879 4.309 -0.979 1.00 0.00 C ATOM 137 CG ASP A 10 -15.579 4.516 0.350 1.00 0.00 C ATOM 138 OD1 ASP A 10 -15.990 3.511 0.967 1.00 0.00 O ATOM 139 OD2 ASP A 10 -15.717 5.683 0.773 1.00 0.00 O ATOM 0 H ASP A 10 -13.054 5.964 -0.722 1.00 0.00 H new ATOM 0 HA ASP A 10 -13.311 3.370 0.138 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.931 5.229 -1.561 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -15.405 3.542 -1.548 1.00 0.00 H new ATOM 144 N ASN A 11 -12.438 3.569 -2.996 1.00 0.00 N ATOM 145 CA ASN A 11 -11.970 2.818 -4.149 1.00 0.00 C ATOM 146 C ASN A 11 -11.351 3.750 -5.184 1.00 0.00 C ATOM 147 O ASN A 11 -12.005 4.152 -6.147 1.00 0.00 O ATOM 148 CB ASN A 11 -13.116 2.020 -4.775 1.00 0.00 C ATOM 149 CG ASN A 11 -12.641 0.724 -5.404 1.00 0.00 C ATOM 150 OD1 ASN A 11 -12.537 0.616 -6.626 1.00 0.00 O ATOM 151 ND2 ASN A 11 -12.351 -0.267 -4.570 1.00 0.00 N ATOM 0 H ASN A 11 -12.301 4.577 -3.069 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.205 2.120 -3.810 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.861 1.798 -4.011 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.608 2.630 -5.533 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.027 -1.163 -4.935 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -12.452 -0.133 -3.564 1.00 0.00 H new ATOM 158 N ALA A 12 -10.084 4.092 -4.975 1.00 0.00 N ATOM 159 CA ALA A 12 -9.369 4.979 -5.883 1.00 0.00 C ATOM 160 C ALA A 12 -9.186 4.333 -7.251 1.00 0.00 C ATOM 161 O ALA A 12 -9.529 3.167 -7.449 1.00 0.00 O ATOM 162 CB ALA A 12 -8.020 5.361 -5.289 1.00 0.00 C ATOM 0 H ALA A 12 -9.531 3.767 -4.182 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.964 5.882 -6.017 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.494 6.024 -5.976 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.173 5.871 -4.338 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.426 4.462 -5.127 1.00 0.00 H new ATOM 168 N THR A 13 -8.642 5.097 -8.193 1.00 0.00 N ATOM 169 CA THR A 13 -8.412 4.598 -9.543 1.00 0.00 C ATOM 170 C THR A 13 -7.479 3.390 -9.523 1.00 0.00 C ATOM 171 O THR A 13 -6.835 3.110 -8.512 1.00 0.00 O ATOM 172 CB THR A 13 -7.823 5.701 -10.424 1.00 0.00 C ATOM 173 OG1 THR A 13 -7.112 6.643 -9.641 1.00 0.00 O ATOM 174 CG2 THR A 13 -8.869 6.457 -11.214 1.00 0.00 C ATOM 0 H THR A 13 -8.352 6.064 -8.046 1.00 0.00 H new ATOM 0 HA THR A 13 -9.371 4.287 -9.958 1.00 0.00 H new ATOM 0 HB THR A 13 -7.161 5.190 -11.123 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.742 7.339 -10.223 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.385 7.225 -11.818 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.403 5.766 -11.866 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.574 6.926 -10.528 1.00 0.00 H new ATOM 182 N PRO A 14 -7.394 2.656 -10.645 1.00 0.00 N ATOM 183 CA PRO A 14 -6.534 1.473 -10.750 1.00 0.00 C ATOM 184 C PRO A 14 -5.095 1.761 -10.335 1.00 0.00 C ATOM 185 O PRO A 14 -4.527 1.057 -9.502 1.00 0.00 O ATOM 186 CB PRO A 14 -6.600 1.114 -12.236 1.00 0.00 C ATOM 187 CG PRO A 14 -7.900 1.671 -12.703 1.00 0.00 C ATOM 188 CD PRO A 14 -8.128 2.919 -11.896 1.00 0.00 C ATOM 0 HA PRO A 14 -6.865 0.672 -10.089 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.764 1.547 -12.785 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.555 0.035 -12.385 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.868 1.896 -13.769 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.708 0.955 -12.552 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.747 3.803 -12.407 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.189 3.090 -11.711 1.00 0.00 H new ATOM 196 N GLU A 15 -4.510 2.800 -10.923 1.00 0.00 N ATOM 197 CA GLU A 15 -3.135 3.178 -10.616 1.00 0.00 C ATOM 198 C GLU A 15 -2.966 3.489 -9.131 1.00 0.00 C ATOM 199 O GLU A 15 -2.046 2.989 -8.484 1.00 0.00 O ATOM 200 CB GLU A 15 -2.720 4.391 -11.451 1.00 0.00 C ATOM 201 CG GLU A 15 -1.216 4.598 -11.519 1.00 0.00 C ATOM 202 CD GLU A 15 -0.562 3.766 -12.605 1.00 0.00 C ATOM 203 OE1 GLU A 15 -1.184 3.591 -13.675 1.00 0.00 O ATOM 204 OE2 GLU A 15 0.571 3.288 -12.387 1.00 0.00 O ATOM 0 H GLU A 15 -4.967 3.395 -11.614 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.493 2.333 -10.864 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.108 4.275 -12.463 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.183 5.285 -11.033 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.006 5.652 -11.698 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.774 4.344 -10.556 1.00 0.00 H new ATOM 211 N GLN A 16 -3.856 4.320 -8.599 1.00 0.00 N ATOM 212 CA GLN A 16 -3.803 4.701 -7.192 1.00 0.00 C ATOM 213 C GLN A 16 -3.887 3.477 -6.284 1.00 0.00 C ATOM 214 O GLN A 16 -3.008 3.247 -5.450 1.00 0.00 O ATOM 215 CB GLN A 16 -4.938 5.673 -6.863 1.00 0.00 C ATOM 216 CG GLN A 16 -4.552 7.135 -7.021 1.00 0.00 C ATOM 217 CD GLN A 16 -5.640 8.079 -6.548 1.00 0.00 C ATOM 218 OE1 GLN A 16 -6.828 7.771 -6.639 1.00 0.00 O ATOM 219 NE2 GLN A 16 -5.238 9.238 -6.039 1.00 0.00 N ATOM 0 H GLN A 16 -4.623 4.743 -9.121 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.846 5.192 -7.014 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.788 5.458 -7.510 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.267 5.501 -5.838 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.638 7.329 -6.459 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.331 7.337 -8.069 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.242 9.452 -5.983 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.925 9.914 -5.704 1.00 0.00 H new ATOM 228 N MET A 17 -4.952 2.696 -6.446 1.00 0.00 N ATOM 229 CA MET A 17 -5.152 1.498 -5.636 1.00 0.00 C ATOM 230 C MET A 17 -3.943 0.571 -5.720 1.00 0.00 C ATOM 231 O MET A 17 -3.605 -0.115 -4.755 1.00 0.00 O ATOM 232 CB MET A 17 -6.417 0.758 -6.078 1.00 0.00 C ATOM 233 CG MET A 17 -6.327 0.144 -7.467 1.00 0.00 C ATOM 234 SD MET A 17 -7.171 -1.446 -7.577 1.00 0.00 S ATOM 235 CE MET A 17 -6.395 -2.334 -6.229 1.00 0.00 C ATOM 0 H MET A 17 -5.689 2.871 -7.130 1.00 0.00 H new ATOM 0 HA MET A 17 -5.271 1.810 -4.598 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.633 -0.031 -5.358 1.00 0.00 H new ATOM 0 HB3 MET A 17 -7.258 1.452 -6.053 1.00 0.00 H new ATOM 0 HG2 MET A 17 -6.760 0.832 -8.193 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.279 0.014 -7.736 1.00 0.00 H new ATOM 0 HE1 MET A 17 -6.292 -3.385 -6.497 1.00 0.00 H new ATOM 0 HE2 MET A 17 -5.410 -1.911 -6.034 1.00 0.00 H new ATOM 0 HE3 MET A 17 -7.011 -2.247 -5.334 1.00 0.00 H new ATOM 245 N HIS A 18 -3.294 0.559 -6.879 1.00 0.00 N ATOM 246 CA HIS A 18 -2.123 -0.279 -7.088 1.00 0.00 C ATOM 247 C HIS A 18 -0.915 0.305 -6.364 1.00 0.00 C ATOM 248 O HIS A 18 -0.074 -0.429 -5.846 1.00 0.00 O ATOM 249 CB HIS A 18 -1.832 -0.416 -8.582 1.00 0.00 C ATOM 250 CG HIS A 18 -1.843 -1.833 -9.066 1.00 0.00 C ATOM 251 ND1 HIS A 18 -0.878 -2.756 -8.718 1.00 0.00 N ATOM 252 CD2 HIS A 18 -2.710 -2.486 -9.876 1.00 0.00 C ATOM 253 CE1 HIS A 18 -1.151 -3.913 -9.293 1.00 0.00 C ATOM 254 NE2 HIS A 18 -2.257 -3.777 -10.000 1.00 0.00 N ATOM 0 H HIS A 18 -3.560 1.121 -7.687 1.00 0.00 H new ATOM 0 HA HIS A 18 -2.326 -1.269 -6.679 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.572 0.156 -9.142 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.859 0.025 -8.796 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.593 -2.070 -10.338 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.568 -4.817 -9.200 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -2.703 -4.511 -10.549 1.00 0.00 H new ATOM 263 N GLN A 19 -0.842 1.632 -6.325 1.00 0.00 N ATOM 264 CA GLN A 19 0.257 2.315 -5.655 1.00 0.00 C ATOM 265 C GLN A 19 0.269 1.964 -4.172 1.00 0.00 C ATOM 266 O GLN A 19 1.299 1.568 -3.624 1.00 0.00 O ATOM 267 CB GLN A 19 0.134 3.830 -5.839 1.00 0.00 C ATOM 268 CG GLN A 19 1.218 4.423 -6.724 1.00 0.00 C ATOM 269 CD GLN A 19 1.738 5.749 -6.201 1.00 0.00 C ATOM 270 OE1 GLN A 19 1.389 6.176 -5.101 1.00 0.00 O ATOM 271 NE2 GLN A 19 2.577 6.407 -6.992 1.00 0.00 N ATOM 0 H GLN A 19 -1.530 2.254 -6.749 1.00 0.00 H new ATOM 0 HA GLN A 19 1.195 1.985 -6.101 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.841 4.058 -6.270 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.171 4.311 -4.862 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.045 3.717 -6.801 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.824 4.563 -7.731 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.839 6.015 -7.896 1.00 0.00 H new ATOM 0 HE22 GLN A 19 2.960 7.305 -6.695 1.00 0.00 H new ATOM 280 N TYR A 20 -0.887 2.103 -3.528 1.00 0.00 N ATOM 281 CA TYR A 20 -1.009 1.791 -2.111 1.00 0.00 C ATOM 282 C TYR A 20 -0.766 0.304 -1.871 1.00 0.00 C ATOM 283 O TYR A 20 0.061 -0.073 -1.041 1.00 0.00 O ATOM 284 CB TYR A 20 -2.394 2.193 -1.596 1.00 0.00 C ATOM 285 CG TYR A 20 -2.776 1.534 -0.288 1.00 0.00 C ATOM 286 CD1 TYR A 20 -2.122 1.858 0.894 1.00 0.00 C ATOM 287 CD2 TYR A 20 -3.790 0.588 -0.239 1.00 0.00 C ATOM 288 CE1 TYR A 20 -2.469 1.257 2.089 1.00 0.00 C ATOM 289 CE2 TYR A 20 -4.144 -0.016 0.950 1.00 0.00 C ATOM 290 CZ TYR A 20 -3.481 0.321 2.112 1.00 0.00 C ATOM 291 OH TYR A 20 -3.831 -0.280 3.299 1.00 0.00 O ATOM 0 H TYR A 20 -1.749 2.429 -3.965 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.255 2.358 -1.565 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.424 3.275 -1.469 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.139 1.940 -2.350 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.329 2.592 0.879 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.311 0.320 -1.146 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.951 1.519 2.999 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.937 -0.749 0.971 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.562 -0.914 3.142 1.00 0.00 H new ATOM 301 N ALA A 21 -1.492 -0.536 -2.603 1.00 0.00 N ATOM 302 CA ALA A 21 -1.353 -1.982 -2.469 1.00 0.00 C ATOM 303 C ALA A 21 0.103 -2.404 -2.631 1.00 0.00 C ATOM 304 O ALA A 21 0.559 -3.357 -1.998 1.00 0.00 O ATOM 305 CB ALA A 21 -2.233 -2.695 -3.484 1.00 0.00 C ATOM 0 H ALA A 21 -2.182 -0.240 -3.294 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.678 -2.266 -1.468 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.118 -3.773 -3.371 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.275 -2.422 -3.318 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.937 -2.402 -4.491 1.00 0.00 H new ATOM 311 N HIS A 22 0.832 -1.678 -3.473 1.00 0.00 N ATOM 312 CA HIS A 22 2.240 -1.967 -3.706 1.00 0.00 C ATOM 313 C HIS A 22 3.045 -1.676 -2.443 1.00 0.00 C ATOM 314 O HIS A 22 3.732 -2.552 -1.914 1.00 0.00 O ATOM 315 CB HIS A 22 2.762 -1.135 -4.883 1.00 0.00 C ATOM 316 CG HIS A 22 4.255 -1.114 -4.999 1.00 0.00 C ATOM 317 ND1 HIS A 22 4.961 -1.970 -5.818 1.00 0.00 N ATOM 318 CD2 HIS A 22 5.176 -0.332 -4.391 1.00 0.00 C ATOM 319 CE1 HIS A 22 6.253 -1.714 -5.708 1.00 0.00 C ATOM 320 NE2 HIS A 22 6.409 -0.724 -4.849 1.00 0.00 N ATOM 0 H HIS A 22 0.470 -0.886 -4.004 1.00 0.00 H new ATOM 0 HA HIS A 22 2.352 -3.022 -3.955 1.00 0.00 H new ATOM 0 HB2 HIS A 22 2.341 -1.529 -5.808 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.401 -0.112 -4.780 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.551 -2.688 -6.415 1.00 0.00 H new ATOM 0 HD2 HIS A 22 4.978 0.455 -3.678 1.00 0.00 H new ATOM 0 HE1 HIS A 22 7.046 -2.227 -6.232 1.00 0.00 H new ATOM 329 N GLN A 23 2.941 -0.443 -1.955 1.00 0.00 N ATOM 330 CA GLN A 23 3.645 -0.043 -0.744 1.00 0.00 C ATOM 331 C GLN A 23 3.217 -0.925 0.424 1.00 0.00 C ATOM 332 O GLN A 23 4.012 -1.228 1.314 1.00 0.00 O ATOM 333 CB GLN A 23 3.365 1.427 -0.423 1.00 0.00 C ATOM 334 CG GLN A 23 4.255 2.395 -1.185 1.00 0.00 C ATOM 335 CD GLN A 23 3.520 3.650 -1.612 1.00 0.00 C ATOM 336 OE1 GLN A 23 3.072 3.762 -2.753 1.00 0.00 O ATOM 337 NE2 GLN A 23 3.393 4.602 -0.696 1.00 0.00 N ATOM 0 H GLN A 23 2.377 0.293 -2.379 1.00 0.00 H new ATOM 0 HA GLN A 23 4.716 -0.165 -0.907 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.322 1.648 -0.651 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.498 1.589 0.647 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.104 2.671 -0.560 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.657 1.896 -2.067 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.780 4.466 0.238 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.908 5.469 -0.926 1.00 0.00 H new ATOM 346 N LEU A 24 1.955 -1.342 0.401 1.00 0.00 N ATOM 347 CA LEU A 24 1.410 -2.201 1.444 1.00 0.00 C ATOM 348 C LEU A 24 2.186 -3.510 1.512 1.00 0.00 C ATOM 349 O LEU A 24 2.669 -3.905 2.574 1.00 0.00 O ATOM 350 CB LEU A 24 -0.069 -2.485 1.175 1.00 0.00 C ATOM 351 CG LEU A 24 -0.869 -2.962 2.387 1.00 0.00 C ATOM 352 CD1 LEU A 24 -2.351 -3.039 2.053 1.00 0.00 C ATOM 353 CD2 LEU A 24 -0.357 -4.313 2.863 1.00 0.00 C ATOM 0 H LEU A 24 1.289 -1.097 -0.332 1.00 0.00 H new ATOM 0 HA LEU A 24 1.504 -1.687 2.400 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.532 -1.578 0.788 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.141 -3.239 0.392 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.737 -2.240 3.193 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.904 -3.380 2.928 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.710 -2.052 1.759 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.503 -3.739 1.232 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.937 -4.638 3.726 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.459 -5.044 2.061 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.693 -4.226 3.143 1.00 0.00 H new ATOM 365 N ARG A 25 2.309 -4.176 0.367 1.00 0.00 N ATOM 366 CA ARG A 25 3.035 -5.437 0.291 1.00 0.00 C ATOM 367 C ARG A 25 4.472 -5.253 0.767 1.00 0.00 C ATOM 368 O ARG A 25 4.999 -6.073 1.519 1.00 0.00 O ATOM 369 CB ARG A 25 3.024 -5.974 -1.142 1.00 0.00 C ATOM 370 CG ARG A 25 1.631 -6.293 -1.662 1.00 0.00 C ATOM 371 CD ARG A 25 1.331 -7.781 -1.582 1.00 0.00 C ATOM 372 NE ARG A 25 0.672 -8.273 -2.791 1.00 0.00 N ATOM 373 CZ ARG A 25 0.004 -9.422 -2.856 1.00 0.00 C ATOM 374 NH1 ARG A 25 -0.098 -10.200 -1.785 1.00 0.00 N ATOM 375 NH2 ARG A 25 -0.566 -9.795 -3.994 1.00 0.00 N ATOM 0 H ARG A 25 1.915 -3.862 -0.520 1.00 0.00 H new ATOM 0 HA ARG A 25 2.539 -6.158 0.941 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.489 -5.240 -1.800 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.635 -6.875 -1.188 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.891 -5.740 -1.083 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.542 -5.958 -2.696 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.260 -8.330 -1.426 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.696 -7.977 -0.718 1.00 0.00 H new ATOM 0 HE ARG A 25 0.728 -7.702 -3.634 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.337 -9.918 -0.907 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.611 -11.080 -1.841 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.492 -9.201 -4.820 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.078 -10.676 -4.043 1.00 0.00 H new ATOM 389 N ARG A 26 5.098 -4.165 0.330 1.00 0.00 N ATOM 390 CA ARG A 26 6.471 -3.869 0.721 1.00 0.00 C ATOM 391 C ARG A 26 6.564 -3.684 2.232 1.00 0.00 C ATOM 392 O ARG A 26 7.550 -4.075 2.858 1.00 0.00 O ATOM 393 CB ARG A 26 6.969 -2.612 0.006 1.00 0.00 C ATOM 394 CG ARG A 26 8.435 -2.303 0.267 1.00 0.00 C ATOM 395 CD ARG A 26 8.710 -0.810 0.203 1.00 0.00 C ATOM 396 NE ARG A 26 8.636 -0.297 -1.163 1.00 0.00 N ATOM 397 CZ ARG A 26 8.776 0.988 -1.481 1.00 0.00 C ATOM 398 NH1 ARG A 26 8.997 1.892 -0.535 1.00 0.00 N ATOM 399 NH2 ARG A 26 8.696 1.370 -2.748 1.00 0.00 N ATOM 0 H ARG A 26 4.678 -3.476 -0.293 1.00 0.00 H new ATOM 0 HA ARG A 26 7.102 -4.710 0.431 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.817 -2.730 -1.067 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.365 -1.761 0.322 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.719 -2.685 1.248 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.053 -2.820 -0.467 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.990 -0.282 0.828 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.699 -0.606 0.614 1.00 0.00 H new ATOM 0 HE ARG A 26 8.467 -0.963 -1.917 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.060 1.603 0.441 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.104 2.875 -0.784 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.527 0.679 -3.479 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.803 2.355 -2.992 1.00 0.00 H new ATOM 413 N TYR A 27 5.526 -3.089 2.811 1.00 0.00 N ATOM 414 CA TYR A 27 5.478 -2.853 4.250 1.00 0.00 C ATOM 415 C TYR A 27 5.457 -4.176 5.010 1.00 0.00 C ATOM 416 O TYR A 27 6.362 -4.470 5.791 1.00 0.00 O ATOM 417 CB TYR A 27 4.241 -2.017 4.604 1.00 0.00 C ATOM 418 CG TYR A 27 3.815 -2.118 6.055 1.00 0.00 C ATOM 419 CD1 TYR A 27 4.663 -1.715 7.079 1.00 0.00 C ATOM 420 CD2 TYR A 27 2.565 -2.618 6.397 1.00 0.00 C ATOM 421 CE1 TYR A 27 4.277 -1.807 8.403 1.00 0.00 C ATOM 422 CE2 TYR A 27 2.172 -2.713 7.718 1.00 0.00 C ATOM 423 CZ TYR A 27 3.031 -2.307 8.717 1.00 0.00 C ATOM 424 OH TYR A 27 2.643 -2.401 10.034 1.00 0.00 O ATOM 0 H TYR A 27 4.704 -2.760 2.304 1.00 0.00 H new ATOM 0 HA TYR A 27 6.372 -2.303 4.543 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.443 -0.972 4.369 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.411 -2.331 3.971 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.640 -1.323 6.837 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.889 -2.938 5.617 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.948 -1.489 9.187 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.196 -3.104 7.967 1.00 0.00 H new ATOM 0 HH TYR A 27 1.737 -2.772 10.083 1.00 0.00 H new ATOM 434 N ILE A 28 4.415 -4.966 4.775 1.00 0.00 N ATOM 435 CA ILE A 28 4.265 -6.258 5.435 1.00 0.00 C ATOM 436 C ILE A 28 5.545 -7.084 5.326 1.00 0.00 C ATOM 437 O ILE A 28 5.963 -7.733 6.285 1.00 0.00 O ATOM 438 CB ILE A 28 3.071 -7.047 4.843 1.00 0.00 C ATOM 439 CG1 ILE A 28 2.349 -7.821 5.947 1.00 0.00 C ATOM 440 CG2 ILE A 28 3.518 -7.985 3.728 1.00 0.00 C ATOM 441 CD1 ILE A 28 1.033 -7.197 6.356 1.00 0.00 C ATOM 0 H ILE A 28 3.660 -4.733 4.130 1.00 0.00 H new ATOM 0 HA ILE A 28 4.067 -6.067 6.490 1.00 0.00 H new ATOM 0 HB ILE A 28 2.377 -6.329 4.406 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.169 -8.841 5.607 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.999 -7.886 6.820 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.654 -8.522 3.336 1.00 0.00 H new ATOM 0 HG22 ILE A 28 3.979 -7.406 2.928 1.00 0.00 H new ATOM 0 HG23 ILE A 28 4.241 -8.699 4.121 1.00 0.00 H new ATOM 0 HD11 ILE A 28 0.575 -7.797 7.142 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.209 -6.187 6.726 1.00 0.00 H new ATOM 0 HD13 ILE A 28 0.366 -7.157 5.495 1.00 0.00 H new ATOM 453 N ASN A 29 6.160 -7.049 4.150 1.00 0.00 N ATOM 454 CA ASN A 29 7.394 -7.789 3.911 1.00 0.00 C ATOM 455 C ASN A 29 8.552 -7.181 4.695 1.00 0.00 C ATOM 456 O ASN A 29 9.464 -7.889 5.122 1.00 0.00 O ATOM 457 CB ASN A 29 7.724 -7.801 2.417 1.00 0.00 C ATOM 458 CG ASN A 29 8.316 -9.122 1.967 1.00 0.00 C ATOM 459 OD1 ASN A 29 8.617 -9.991 2.786 1.00 0.00 O ATOM 460 ND2 ASN A 29 8.486 -9.281 0.660 1.00 0.00 N ATOM 0 H ASN A 29 5.825 -6.517 3.347 1.00 0.00 H new ATOM 0 HA ASN A 29 7.247 -8.814 4.252 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.818 -7.599 1.846 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.426 -6.997 2.196 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.880 -10.150 0.299 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.223 -8.534 0.017 1.00 0.00 H new ATOM 467 N MET A 30 8.510 -5.865 4.880 1.00 0.00 N ATOM 468 CA MET A 30 9.557 -5.163 5.613 1.00 0.00 C ATOM 469 C MET A 30 9.561 -5.570 7.083 1.00 0.00 C ATOM 470 O MET A 30 10.563 -6.069 7.596 1.00 0.00 O ATOM 471 CB MET A 30 9.368 -3.649 5.492 1.00 0.00 C ATOM 472 CG MET A 30 10.676 -2.877 5.414 1.00 0.00 C ATOM 473 SD MET A 30 10.961 -2.150 3.788 1.00 0.00 S ATOM 474 CE MET A 30 10.016 -0.635 3.924 1.00 0.00 C ATOM 0 H MET A 30 7.763 -5.264 4.533 1.00 0.00 H new ATOM 0 HA MET A 30 10.517 -5.439 5.176 1.00 0.00 H new ATOM 0 HB2 MET A 30 8.776 -3.435 4.602 1.00 0.00 H new ATOM 0 HB3 MET A 30 8.796 -3.293 6.349 1.00 0.00 H new ATOM 0 HG2 MET A 30 10.672 -2.087 6.165 1.00 0.00 H new ATOM 0 HG3 MET A 30 11.502 -3.545 5.659 1.00 0.00 H new ATOM 0 HE1 MET A 30 10.094 -0.073 2.993 1.00 0.00 H new ATOM 0 HE2 MET A 30 8.970 -0.875 4.117 1.00 0.00 H new ATOM 0 HE3 MET A 30 10.408 -0.034 4.745 1.00 0.00 H new ATOM 484 N LEU A 31 8.436 -5.351 7.758 1.00 0.00 N ATOM 485 CA LEU A 31 8.312 -5.694 9.171 1.00 0.00 C ATOM 486 C LEU A 31 8.623 -7.169 9.406 1.00 0.00 C ATOM 487 O LEU A 31 8.703 -7.922 8.413 1.00 0.00 O ATOM 488 CB LEU A 31 6.906 -5.372 9.675 1.00 0.00 C ATOM 489 CG LEU A 31 5.778 -5.861 8.769 1.00 0.00 C ATOM 490 CD1 LEU A 31 5.129 -7.110 9.346 1.00 0.00 C ATOM 491 CD2 LEU A 31 4.742 -4.765 8.561 1.00 0.00 C ATOM 492 OXT LEU A 31 8.784 -7.558 10.582 1.00 0.00 O ATOM 0 H LEU A 31 7.598 -4.938 7.349 1.00 0.00 H new ATOM 0 HA LEU A 31 9.036 -5.097 9.726 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.778 -5.814 10.663 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.816 -4.292 9.795 1.00 0.00 H new ATOM 0 HG LEU A 31 6.206 -6.115 7.799 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.328 -7.442 8.686 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.875 -7.899 9.436 1.00 0.00 H new ATOM 0 HD13 LEU A 31 4.718 -6.885 10.330 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.947 -5.134 7.913 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.320 -4.476 9.524 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.216 -3.900 8.098 1.00 0.00 H new