USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 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 1 GLU N :NH3+ -164:sc= -0.026 (180deg=-0.48) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.141 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.0755 X(o=-0.075,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -14.101 -4.571 -3.160 1.00 0.00 N ATOM 2 CA GLU A 1 -12.652 -4.686 -2.847 1.00 0.00 C ATOM 3 C GLU A 1 -12.401 -5.742 -1.775 1.00 0.00 C ATOM 4 O GLU A 1 -13.281 -6.042 -0.968 1.00 0.00 O ATOM 5 CB GLU A 1 -12.146 -3.322 -2.373 1.00 0.00 C ATOM 6 CG GLU A 1 -12.409 -2.199 -3.361 1.00 0.00 C ATOM 7 CD GLU A 1 -11.839 -0.872 -2.900 1.00 0.00 C ATOM 8 OE1 GLU A 1 -11.949 -0.565 -1.694 1.00 0.00 O ATOM 9 OE2 GLU A 1 -11.283 -0.138 -3.744 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.223 -4.061 -4.058 1.00 0.00 H new ATOM 0 H2 GLU A 1 -14.515 -5.522 -3.242 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.580 -4.050 -2.398 1.00 0.00 H new ATOM 0 HA GLU A 1 -12.116 -4.995 -3.744 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -12.621 -3.078 -1.423 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.074 -3.386 -2.186 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.976 -2.461 -4.326 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -13.484 -2.096 -3.511 1.00 0.00 H new ATOM 18 N THR A 2 -11.196 -6.302 -1.772 1.00 0.00 N ATOM 19 CA THR A 2 -10.831 -7.324 -0.800 1.00 0.00 C ATOM 20 C THR A 2 -10.360 -6.690 0.504 1.00 0.00 C ATOM 21 O THR A 2 -10.388 -5.470 0.659 1.00 0.00 O ATOM 22 CB THR A 2 -9.733 -8.227 -1.366 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.484 -7.560 -1.360 1.00 0.00 O ATOM 24 CG2 THR A 2 -10.004 -8.681 -2.783 1.00 0.00 C ATOM 0 H THR A 2 -10.456 -6.065 -2.432 1.00 0.00 H new ATOM 0 HA THR A 2 -11.716 -7.925 -0.593 1.00 0.00 H new ATOM 0 HB THR A 2 -9.716 -9.103 -0.718 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.794 -8.154 -1.724 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.187 -9.318 -3.124 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.938 -9.242 -2.813 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.082 -7.811 -3.435 1.00 0.00 H new ATOM 32 N SER A 3 -9.927 -7.528 1.441 1.00 0.00 N ATOM 33 CA SER A 3 -9.450 -7.050 2.732 1.00 0.00 C ATOM 34 C SER A 3 -7.950 -6.775 2.692 1.00 0.00 C ATOM 35 O SER A 3 -7.467 -5.820 3.299 1.00 0.00 O ATOM 36 CB SER A 3 -9.762 -8.073 3.826 1.00 0.00 C ATOM 37 OG SER A 3 -9.326 -7.614 5.094 1.00 0.00 O ATOM 0 H SER A 3 -9.897 -8.541 1.329 1.00 0.00 H new ATOM 0 HA SER A 3 -9.966 -6.117 2.957 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.835 -8.264 3.854 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.276 -9.020 3.592 1.00 0.00 H new ATOM 0 HG SER A 3 -9.539 -8.285 5.776 1.00 0.00 H new ATOM 43 N GLU A 4 -7.219 -7.620 1.972 1.00 0.00 N ATOM 44 CA GLU A 4 -5.774 -7.468 1.852 1.00 0.00 C ATOM 45 C GLU A 4 -5.421 -6.190 1.097 1.00 0.00 C ATOM 46 O GLU A 4 -4.459 -5.502 1.438 1.00 0.00 O ATOM 47 CB GLU A 4 -5.169 -8.683 1.141 1.00 0.00 C ATOM 48 CG GLU A 4 -4.027 -9.328 1.908 1.00 0.00 C ATOM 49 CD GLU A 4 -3.699 -10.719 1.402 1.00 0.00 C ATOM 50 OE1 GLU A 4 -3.884 -10.971 0.192 1.00 0.00 O ATOM 51 OE2 GLU A 4 -3.255 -11.558 2.214 1.00 0.00 O ATOM 0 H GLU A 4 -7.603 -8.416 1.463 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.356 -7.400 2.856 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.951 -9.425 0.977 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.809 -8.377 0.159 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.141 -8.698 1.830 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.288 -9.382 2.965 1.00 0.00 H new ATOM 58 N GLU A 5 -6.206 -5.879 0.071 1.00 0.00 N ATOM 59 CA GLU A 5 -5.976 -4.683 -0.730 1.00 0.00 C ATOM 60 C GLU A 5 -6.135 -3.423 0.115 1.00 0.00 C ATOM 61 O GLU A 5 -5.388 -2.458 -0.044 1.00 0.00 O ATOM 62 CB GLU A 5 -6.945 -4.642 -1.914 1.00 0.00 C ATOM 63 CG GLU A 5 -6.665 -5.703 -2.966 1.00 0.00 C ATOM 64 CD GLU A 5 -5.828 -5.177 -4.116 1.00 0.00 C ATOM 65 OE1 GLU A 5 -6.394 -4.503 -5.002 1.00 0.00 O ATOM 66 OE2 GLU A 5 -4.607 -5.439 -4.130 1.00 0.00 O ATOM 0 H GLU A 5 -7.006 -6.438 -0.225 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.954 -4.720 -1.107 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.963 -4.768 -1.544 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.895 -3.658 -2.380 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.150 -6.543 -2.501 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.610 -6.084 -3.354 1.00 0.00 H new ATOM 73 N ARG A 6 -7.113 -3.440 1.016 1.00 0.00 N ATOM 74 CA ARG A 6 -7.370 -2.299 1.887 1.00 0.00 C ATOM 75 C ARG A 6 -6.198 -2.061 2.833 1.00 0.00 C ATOM 76 O ARG A 6 -5.748 -0.929 3.006 1.00 0.00 O ATOM 77 CB ARG A 6 -8.652 -2.524 2.690 1.00 0.00 C ATOM 78 CG ARG A 6 -9.190 -1.261 3.346 1.00 0.00 C ATOM 79 CD ARG A 6 -9.410 -1.456 4.837 1.00 0.00 C ATOM 80 NE ARG A 6 -10.206 -2.648 5.123 1.00 0.00 N ATOM 81 CZ ARG A 6 -11.525 -2.714 4.963 1.00 0.00 C ATOM 82 NH1 ARG A 6 -12.202 -1.661 4.521 1.00 0.00 N ATOM 83 NH2 ARG A 6 -12.170 -3.838 5.246 1.00 0.00 N ATOM 0 H ARG A 6 -7.740 -4.231 1.162 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.492 -1.415 1.261 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.416 -2.935 2.030 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.462 -3.271 3.461 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.491 -0.440 3.185 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.130 -0.977 2.873 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.445 -1.536 5.338 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.911 -0.579 5.247 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.722 -3.478 5.465 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.711 -0.794 4.302 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.213 -1.719 4.401 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.655 -4.650 5.586 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.181 -3.890 5.124 1.00 0.00 H new ATOM 97 N ALA A 7 -5.708 -3.136 3.442 1.00 0.00 N ATOM 98 CA ALA A 7 -4.588 -3.042 4.369 1.00 0.00 C ATOM 99 C ALA A 7 -3.282 -2.777 3.628 1.00 0.00 C ATOM 100 O ALA A 7 -2.373 -2.140 4.159 1.00 0.00 O ATOM 101 CB ALA A 7 -4.480 -4.315 5.197 1.00 0.00 C ATOM 0 H ALA A 7 -6.069 -4.081 3.310 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.772 -2.201 5.038 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.639 -4.231 5.885 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.400 -4.460 5.764 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.324 -5.167 4.536 1.00 0.00 H new ATOM 107 N ALA A 8 -3.196 -3.271 2.397 1.00 0.00 N ATOM 108 CA ALA A 8 -2.002 -3.087 1.582 1.00 0.00 C ATOM 109 C ALA A 8 -2.007 -1.725 0.895 1.00 0.00 C ATOM 110 O ALA A 8 -0.952 -1.189 0.553 1.00 0.00 O ATOM 111 CB ALA A 8 -1.894 -4.199 0.549 1.00 0.00 C ATOM 0 H ALA A 8 -3.939 -3.802 1.943 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.134 -3.128 2.240 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.998 -4.050 -0.054 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.835 -5.162 1.056 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.772 -4.182 -0.097 1.00 0.00 H new ATOM 117 N ARG A 9 -3.198 -1.167 0.697 1.00 0.00 N ATOM 118 CA ARG A 9 -3.337 0.134 0.051 1.00 0.00 C ATOM 119 C ARG A 9 -2.519 1.197 0.780 1.00 0.00 C ATOM 120 O ARG A 9 -2.057 2.164 0.174 1.00 0.00 O ATOM 121 CB ARG A 9 -4.811 0.547 0.006 1.00 0.00 C ATOM 122 CG ARG A 9 -5.393 0.572 -1.398 1.00 0.00 C ATOM 123 CD ARG A 9 -6.828 0.068 -1.417 1.00 0.00 C ATOM 124 NE ARG A 9 -7.792 1.161 -1.529 1.00 0.00 N ATOM 125 CZ ARG A 9 -8.215 1.888 -0.496 1.00 0.00 C ATOM 126 NH1 ARG A 9 -7.764 1.645 0.728 1.00 0.00 N ATOM 127 NH2 ARG A 9 -9.091 2.864 -0.690 1.00 0.00 N ATOM 0 H ARG A 9 -4.081 -1.596 0.975 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.958 0.049 -0.967 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.392 -0.142 0.619 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.916 1.536 0.452 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.358 1.589 -1.789 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.781 -0.044 -2.057 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.960 -0.618 -2.253 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.026 -0.497 -0.506 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.163 1.380 -2.453 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.088 0.897 0.883 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.093 2.206 1.514 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.440 3.057 -1.629 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.416 3.422 0.100 1.00 0.00 H new ATOM 141 N LEU A 10 -2.346 1.010 2.084 1.00 0.00 N ATOM 142 CA LEU A 10 -1.586 1.951 2.897 1.00 0.00 C ATOM 143 C LEU A 10 -0.278 1.332 3.388 1.00 0.00 C ATOM 144 O LEU A 10 0.609 2.040 3.867 1.00 0.00 O ATOM 145 CB LEU A 10 -2.423 2.414 4.092 1.00 0.00 C ATOM 146 CG LEU A 10 -2.975 1.290 4.971 1.00 0.00 C ATOM 147 CD1 LEU A 10 -2.976 1.707 6.433 1.00 0.00 C ATOM 148 CD2 LEU A 10 -4.377 0.906 4.522 1.00 0.00 C ATOM 0 H LEU A 10 -2.722 0.215 2.600 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.342 2.810 2.272 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.812 3.072 4.711 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.258 3.009 3.722 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.329 0.419 4.865 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.372 0.895 7.043 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.957 1.933 6.747 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.600 2.592 6.558 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.756 0.105 5.157 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.034 1.772 4.600 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.347 0.565 3.487 1.00 0.00 H new ATOM 160 N ALA A 11 -0.161 0.011 3.271 1.00 0.00 N ATOM 161 CA ALA A 11 1.040 -0.690 3.707 1.00 0.00 C ATOM 162 C ALA A 11 2.219 -0.383 2.789 1.00 0.00 C ATOM 163 O ALA A 11 3.272 0.065 3.243 1.00 0.00 O ATOM 164 CB ALA A 11 0.786 -2.188 3.760 1.00 0.00 C ATOM 0 H ALA A 11 -0.883 -0.593 2.878 1.00 0.00 H new ATOM 0 HA ALA A 11 1.292 -0.340 4.708 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.691 -2.699 4.087 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.022 -2.395 4.462 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.506 -2.545 2.769 1.00 0.00 H new ATOM 170 N LYS A 12 2.034 -0.628 1.496 1.00 0.00 N ATOM 171 CA LYS A 12 3.084 -0.378 0.514 1.00 0.00 C ATOM 172 C LYS A 12 2.605 -0.709 -0.897 1.00 0.00 C ATOM 173 O LYS A 12 3.354 -1.255 -1.705 1.00 0.00 O ATOM 174 CB LYS A 12 4.330 -1.201 0.848 1.00 0.00 C ATOM 175 CG LYS A 12 4.027 -2.651 1.193 1.00 0.00 C ATOM 176 CD LYS A 12 4.584 -3.604 0.147 1.00 0.00 C ATOM 177 CE LYS A 12 5.072 -4.899 0.775 1.00 0.00 C ATOM 178 NZ LYS A 12 6.347 -5.368 0.165 1.00 0.00 N ATOM 0 H LYS A 12 1.168 -0.999 1.104 1.00 0.00 H new ATOM 0 HA LYS A 12 3.335 0.682 0.552 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.012 -1.173 -0.002 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.848 -0.737 1.688 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.453 -2.890 2.167 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.949 -2.789 1.274 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.814 -3.825 -0.592 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.406 -3.123 -0.383 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.215 -4.752 1.846 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.309 -5.669 0.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.645 -6.254 0.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.205 -5.533 -0.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.082 -4.645 0.299 1.00 0.00 H new ATOM 192 N MET A 13 1.351 -0.374 -1.184 1.00 0.00 N ATOM 193 CA MET A 13 0.773 -0.635 -2.496 1.00 0.00 C ATOM 194 C MET A 13 0.621 0.657 -3.291 1.00 0.00 C ATOM 195 O MET A 13 0.710 0.657 -4.519 1.00 0.00 O ATOM 196 CB MET A 13 -0.586 -1.321 -2.352 1.00 0.00 C ATOM 197 CG MET A 13 -0.984 -2.143 -3.568 1.00 0.00 C ATOM 198 SD MET A 13 -1.844 -1.163 -4.814 1.00 0.00 S ATOM 199 CE MET A 13 -3.411 -2.027 -4.899 1.00 0.00 C ATOM 0 H MET A 13 0.717 0.078 -0.526 1.00 0.00 H new ATOM 0 HA MET A 13 1.450 -1.296 -3.037 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.565 -1.970 -1.476 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.349 -0.564 -2.170 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.092 -2.586 -4.011 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.625 -2.966 -3.252 1.00 0.00 H new ATOM 0 HE1 MET A 13 -4.056 -1.539 -5.630 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.241 -3.061 -5.198 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.891 -2.007 -3.921 1.00 0.00 H new ATOM 209 N SER A 14 0.392 1.759 -2.583 1.00 0.00 N ATOM 210 CA SER A 14 0.228 3.060 -3.223 1.00 0.00 C ATOM 211 C SER A 14 1.304 4.034 -2.756 1.00 0.00 C ATOM 212 O SER A 14 1.234 4.568 -1.649 1.00 0.00 O ATOM 213 CB SER A 14 -1.159 3.630 -2.921 1.00 0.00 C ATOM 214 OG SER A 14 -1.690 4.303 -4.048 1.00 0.00 O ATOM 0 H SER A 14 0.316 1.777 -1.566 1.00 0.00 H new ATOM 0 HA SER A 14 0.329 2.923 -4.300 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.830 2.824 -2.625 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.097 4.318 -2.078 1.00 0.00 H new ATOM 0 HG SER A 14 -2.578 4.657 -3.830 1.00 0.00 H new ATOM 220 N ALA A 15 2.299 4.263 -3.607 1.00 0.00 N ATOM 221 CA ALA A 15 3.389 5.174 -3.282 1.00 0.00 C ATOM 222 C ALA A 15 4.271 5.432 -4.498 1.00 0.00 C ATOM 223 O ALA A 15 4.300 4.636 -5.437 1.00 0.00 O ATOM 224 CB ALA A 15 4.218 4.616 -2.135 1.00 0.00 C ATOM 0 H ALA A 15 2.372 3.830 -4.527 1.00 0.00 H new ATOM 0 HA ALA A 15 2.955 6.125 -2.974 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.029 5.306 -1.903 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.585 4.490 -1.256 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.635 3.651 -2.423 1.00 0.00 H new ATOM 230 N TYR A 16 4.990 6.549 -4.475 1.00 0.00 N ATOM 231 CA TYR A 16 5.873 6.912 -5.576 1.00 0.00 C ATOM 232 C TYR A 16 7.179 7.506 -5.055 1.00 0.00 C ATOM 233 O TYR A 16 7.777 8.372 -5.694 1.00 0.00 O ATOM 234 CB TYR A 16 5.176 7.907 -6.508 1.00 0.00 C ATOM 235 CG TYR A 16 5.076 7.429 -7.939 1.00 0.00 C ATOM 236 CD1 TYR A 16 6.211 7.307 -8.733 1.00 0.00 C ATOM 237 CD2 TYR A 16 3.848 7.099 -8.498 1.00 0.00 C ATOM 238 CE1 TYR A 16 6.124 6.870 -10.041 1.00 0.00 C ATOM 239 CE2 TYR A 16 3.753 6.662 -9.805 1.00 0.00 C ATOM 240 CZ TYR A 16 4.893 6.550 -10.573 1.00 0.00 C ATOM 241 OH TYR A 16 4.802 6.114 -11.874 1.00 0.00 O ATOM 0 H TYR A 16 4.978 7.218 -3.706 1.00 0.00 H new ATOM 0 HA TYR A 16 6.109 6.007 -6.135 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.173 8.105 -6.129 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.718 8.853 -6.487 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.177 7.558 -8.320 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.952 7.186 -7.901 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.016 6.780 -10.643 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.790 6.409 -10.224 1.00 0.00 H new ATOM 0 HH TYR A 16 3.865 5.930 -12.093 1.00 0.00 H new ATOM 251 N ALA A 17 7.613 7.034 -3.892 1.00 0.00 N ATOM 252 CA ALA A 17 8.848 7.517 -3.284 1.00 0.00 C ATOM 253 C ALA A 17 9.639 6.370 -2.665 1.00 0.00 C ATOM 254 O ALA A 17 9.296 5.875 -1.591 1.00 0.00 O ATOM 255 CB ALA A 17 8.539 8.575 -2.235 1.00 0.00 C ATOM 0 H ALA A 17 7.129 6.318 -3.351 1.00 0.00 H new ATOM 0 HA ALA A 17 9.460 7.965 -4.067 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.469 8.927 -1.789 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.022 9.412 -2.704 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.905 8.145 -1.460 1.00 0.00 H new ATOM 261 N ALA A 18 10.699 5.952 -3.348 1.00 0.00 N ATOM 262 CA ALA A 18 11.539 4.863 -2.865 1.00 0.00 C ATOM 263 C ALA A 18 12.727 5.396 -2.070 1.00 0.00 C ATOM 264 O ALA A 18 12.958 6.604 -2.017 1.00 0.00 O ATOM 265 CB ALA A 18 12.021 4.012 -4.030 1.00 0.00 C ATOM 0 H ALA A 18 10.997 6.351 -4.238 1.00 0.00 H new ATOM 0 HA ALA A 18 10.939 4.243 -2.199 1.00 0.00 H new ATOM 0 HB1 ALA A 18 12.647 3.203 -3.655 1.00 0.00 H new ATOM 0 HB2 ALA A 18 11.162 3.593 -4.554 1.00 0.00 H new ATOM 0 HB3 ALA A 18 12.600 4.630 -4.717 1.00 0.00 H new ATOM 271 N GLN A 19 13.474 4.487 -1.453 1.00 0.00 N ATOM 272 CA GLN A 19 14.640 4.866 -0.660 1.00 0.00 C ATOM 273 C GLN A 19 14.245 5.792 0.486 1.00 0.00 C ATOM 274 O GLN A 19 15.042 6.617 0.932 1.00 0.00 O ATOM 275 CB GLN A 19 15.684 5.548 -1.545 1.00 0.00 C ATOM 276 CG GLN A 19 17.039 5.709 -0.874 1.00 0.00 C ATOM 277 CD GLN A 19 18.181 5.199 -1.731 1.00 0.00 C ATOM 278 OE1 GLN A 19 18.355 5.626 -2.873 1.00 0.00 O ATOM 279 NE2 GLN A 19 18.966 4.279 -1.183 1.00 0.00 N ATOM 0 H GLN A 19 13.294 3.484 -1.486 1.00 0.00 H new ATOM 0 HA GLN A 19 15.069 3.958 -0.236 1.00 0.00 H new ATOM 0 HB2 GLN A 19 15.807 4.968 -2.460 1.00 0.00 H new ATOM 0 HB3 GLN A 19 15.314 6.530 -1.838 1.00 0.00 H new ATOM 0 HG2 GLN A 19 17.204 6.762 -0.646 1.00 0.00 H new ATOM 0 HG3 GLN A 19 17.036 5.174 0.075 1.00 0.00 H new ATOM 0 HE21 GLN A 19 18.785 3.954 -0.233 1.00 0.00 H new ATOM 0 HE22 GLN A 19 19.750 3.897 -1.712 1.00 0.00 H new ATOM 288 N ARG A 20 13.011 5.649 0.961 1.00 0.00 N ATOM 289 CA ARG A 20 12.512 6.472 2.056 1.00 0.00 C ATOM 290 C ARG A 20 11.078 6.094 2.411 1.00 0.00 C ATOM 291 O ARG A 20 10.167 6.243 1.597 1.00 0.00 O ATOM 292 CB ARG A 20 12.582 7.955 1.685 1.00 0.00 C ATOM 293 CG ARG A 20 12.923 8.861 2.857 1.00 0.00 C ATOM 294 CD ARG A 20 12.867 10.328 2.464 1.00 0.00 C ATOM 295 NE ARG A 20 13.378 11.197 3.519 1.00 0.00 N ATOM 296 CZ ARG A 20 12.732 11.443 4.657 1.00 0.00 C ATOM 297 NH1 ARG A 20 11.550 10.884 4.890 1.00 0.00 N ATOM 298 NH2 ARG A 20 13.267 12.247 5.564 1.00 0.00 N ATOM 0 H ARG A 20 12.339 4.970 0.604 1.00 0.00 H new ATOM 0 HA ARG A 20 13.144 6.293 2.926 1.00 0.00 H new ATOM 0 HB2 ARG A 20 13.329 8.090 0.903 1.00 0.00 H new ATOM 0 HB3 ARG A 20 11.623 8.262 1.267 1.00 0.00 H new ATOM 0 HG2 ARG A 20 12.227 8.676 3.675 1.00 0.00 H new ATOM 0 HG3 ARG A 20 13.920 8.620 3.226 1.00 0.00 H new ATOM 0 HD2 ARG A 20 13.448 10.482 1.555 1.00 0.00 H new ATOM 0 HD3 ARG A 20 11.837 10.603 2.235 1.00 0.00 H new ATOM 0 HE ARG A 20 14.284 11.643 3.376 1.00 0.00 H new ATOM 0 HH11 ARG A 20 11.134 10.263 4.196 1.00 0.00 H new ATOM 0 HH12 ARG A 20 11.059 11.075 5.763 1.00 0.00 H new ATOM 0 HH21 ARG A 20 14.175 12.678 5.391 1.00 0.00 H new ATOM 0 HH22 ARG A 20 12.771 12.435 6.435 1.00 0.00 H new ATOM 312 N LEU A 21 10.885 5.605 3.631 1.00 0.00 N ATOM 313 CA LEU A 21 9.561 5.205 4.094 1.00 0.00 C ATOM 314 C LEU A 21 9.384 5.520 5.575 1.00 0.00 C ATOM 315 O LEU A 21 8.373 6.093 5.982 1.00 0.00 O ATOM 316 CB LEU A 21 9.342 3.711 3.848 1.00 0.00 C ATOM 317 CG LEU A 21 8.778 3.357 2.471 1.00 0.00 C ATOM 318 CD1 LEU A 21 8.716 1.848 2.291 1.00 0.00 C ATOM 319 CD2 LEU A 21 7.400 3.975 2.285 1.00 0.00 C ATOM 0 H LEU A 21 11.628 5.476 4.317 1.00 0.00 H new ATOM 0 HA LEU A 21 8.820 5.772 3.530 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.293 3.194 3.978 1.00 0.00 H new ATOM 0 HB3 LEU A 21 8.664 3.328 4.611 1.00 0.00 H new ATOM 0 HG LEU A 21 9.444 3.766 1.711 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.312 1.615 1.306 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.718 1.429 2.380 1.00 0.00 H new ATOM 0 HD13 LEU A 21 8.073 1.416 3.058 1.00 0.00 H new ATOM 0 HD21 LEU A 21 7.014 3.713 1.300 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.725 3.596 3.052 1.00 0.00 H new ATOM 0 HD23 LEU A 21 7.473 5.059 2.369 1.00 0.00 H new ATOM 331 N ALA A 22 10.373 5.141 6.378 1.00 0.00 N ATOM 332 CA ALA A 22 10.328 5.384 7.815 1.00 0.00 C ATOM 333 C ALA A 22 11.462 6.305 8.252 1.00 0.00 C ATOM 334 O ALA A 22 11.273 7.183 9.093 1.00 0.00 O ATOM 335 CB ALA A 22 10.394 4.066 8.573 1.00 0.00 C ATOM 0 H ALA A 22 11.216 4.664 6.057 1.00 0.00 H new ATOM 0 HA ALA A 22 9.385 5.878 8.047 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.360 4.261 9.645 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.547 3.441 8.290 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.323 3.551 8.327 1.00 0.00 H new ATOM 341 N ASN A 23 12.641 6.099 7.674 1.00 0.00 N ATOM 342 CA ASN A 23 13.807 6.911 8.003 1.00 0.00 C ATOM 343 C ASN A 23 14.741 7.034 6.803 1.00 0.00 C ATOM 344 O ASN A 23 15.478 8.040 6.729 1.00 0.00 O ATOM 345 CB ASN A 23 14.560 6.305 9.189 1.00 0.00 C ATOM 346 CG ASN A 23 15.725 7.165 9.636 1.00 0.00 C ATOM 347 OD1 ASN A 23 15.572 8.049 10.479 1.00 0.00 O ATOM 348 ND2 ASN A 23 16.899 6.909 9.072 1.00 0.00 N ATOM 349 OXT ASN A 23 14.727 6.124 5.948 1.00 0.00 O ATOM 0 H ASN A 23 12.814 5.376 6.975 1.00 0.00 H new ATOM 0 HA ASN A 23 13.459 7.908 8.274 1.00 0.00 H new ATOM 0 HB2 ASN A 23 13.871 6.170 10.023 1.00 0.00 H new ATOM 0 HB3 ASN A 23 14.927 5.316 8.916 1.00 0.00 H new ATOM 0 HD21 ASN A 23 17.720 7.455 9.333 1.00 0.00 H new ATOM 0 HD22 ASN A 23 16.980 6.166 8.377 1.00 0.00 H new TER 356 ASN A 23