USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 227 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 31 ASN : amide:sc= -1.94! C(o=-1.9!,f=-2.8!) USER MOD Set 1.2: A 34 THR OG1 : rot 84:sc= 0.0437 USER MOD Set 2.1: A 32 THR OG1 : rot -24:sc= 0.858 USER MOD Set 2.2: A 35 LYS NZ :NH3+ 168:sc= 0 (180deg=0) USER MOD Set 3.1: A 21 LYS NZ :NH3+ -170:sc= -0.034 (180deg=-0.345) USER MOD Set 3.2: A 27 THR OG1 : rot 180:sc= 0 USER MOD Set 4.1: A 18 THR OG1 : rot -176:sc= -2.55! USER MOD Set 4.2: A 20 HIS : no HD1:sc= -0.924 X(o=-3.5,f=-3.7) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -89:sc= -0.187 USER MOD Single : A 28 TYR OH : rot -148:sc= 0.543 USER MOD Single : A 29 TYR OH : rot -144:sc= 0.864 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -1.91! K(o=-1.9!,f=-0.67) USER MOD Single : A 37 SER OG : rot -145:sc= 1.26 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0527 USER MOD ----------------------------------------------------------------- ATOM 12 N MET A 16 -8.439 -5.167 -2.073 1.00 0.00 N ATOM 13 CA MET A 16 -8.602 -3.750 -2.405 1.00 0.00 C ATOM 14 C MET A 16 -7.382 -2.928 -1.986 1.00 0.00 C ATOM 15 O MET A 16 -7.444 -2.143 -1.037 1.00 0.00 O ATOM 16 CB MET A 16 -9.867 -3.185 -1.753 1.00 0.00 C ATOM 17 CG MET A 16 -11.152 -3.581 -2.461 1.00 0.00 C ATOM 18 SD MET A 16 -11.511 -5.342 -2.324 1.00 0.00 S ATOM 19 CE MET A 16 -13.081 -5.433 -3.177 1.00 0.00 C ATOM 0 HA MET A 16 -8.699 -3.678 -3.488 1.00 0.00 H new ATOM 0 HB2 MET A 16 -9.914 -3.525 -0.718 1.00 0.00 H new ATOM 0 HB3 MET A 16 -9.797 -2.098 -1.729 1.00 0.00 H new ATOM 0 HG2 MET A 16 -11.982 -3.012 -2.042 1.00 0.00 H new ATOM 0 HG3 MET A 16 -11.079 -3.311 -3.514 1.00 0.00 H new ATOM 0 HE1 MET A 16 -13.436 -6.464 -3.177 1.00 0.00 H new ATOM 0 HE2 MET A 16 -13.808 -4.799 -2.670 1.00 0.00 H new ATOM 0 HE3 MET A 16 -12.957 -5.092 -4.205 1.00 0.00 H new ATOM 29 N TRP A 17 -6.276 -3.102 -2.711 1.00 0.00 N ATOM 30 CA TRP A 17 -5.044 -2.370 -2.417 1.00 0.00 C ATOM 31 C TRP A 17 -4.367 -1.892 -3.697 1.00 0.00 C ATOM 32 O TRP A 17 -4.608 -2.427 -4.778 1.00 0.00 O ATOM 33 CB TRP A 17 -4.050 -3.250 -1.653 1.00 0.00 C ATOM 34 CG TRP A 17 -4.644 -4.011 -0.512 1.00 0.00 C ATOM 35 CD1 TRP A 17 -5.327 -5.186 -0.584 1.00 0.00 C ATOM 36 CD2 TRP A 17 -4.592 -3.659 0.874 1.00 0.00 C ATOM 37 NE1 TRP A 17 -5.713 -5.586 0.671 1.00 0.00 N ATOM 38 CE2 TRP A 17 -5.272 -4.666 1.584 1.00 0.00 C ATOM 39 CE3 TRP A 17 -4.037 -2.589 1.584 1.00 0.00 C ATOM 40 CZ2 TRP A 17 -5.411 -4.637 2.967 1.00 0.00 C ATOM 41 CZ3 TRP A 17 -4.178 -2.563 2.958 1.00 0.00 C ATOM 42 CH2 TRP A 17 -4.860 -3.582 3.636 1.00 0.00 C ATOM 0 H TRP A 17 -6.208 -3.741 -3.503 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.327 -1.512 -1.807 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.600 -3.957 -2.350 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.245 -2.621 -1.273 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -5.535 -5.725 -1.496 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -6.242 -6.431 0.888 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.509 -1.800 1.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.936 -5.421 3.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.755 -1.743 3.519 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.952 -3.532 4.711 1.00 0.00 H new ATOM 53 N THR A 18 -3.518 -0.880 -3.558 1.00 0.00 N ATOM 54 CA THR A 18 -2.767 -0.346 -4.688 1.00 0.00 C ATOM 55 C THR A 18 -1.273 -0.495 -4.421 1.00 0.00 C ATOM 56 O THR A 18 -0.821 -0.311 -3.290 1.00 0.00 O ATOM 57 CB THR A 18 -3.094 1.134 -4.952 1.00 0.00 C ATOM 58 OG1 THR A 18 -2.596 1.943 -3.883 1.00 0.00 O ATOM 59 CG2 THR A 18 -4.595 1.338 -5.093 1.00 0.00 C ATOM 0 H THR A 18 -3.332 -0.412 -2.671 1.00 0.00 H new ATOM 0 HA THR A 18 -3.054 -0.913 -5.574 1.00 0.00 H new ATOM 0 HB THR A 18 -2.613 1.430 -5.885 1.00 0.00 H new ATOM 0 HG1 THR A 18 -2.862 2.875 -4.027 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.803 2.392 -5.279 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.966 0.742 -5.927 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.092 1.027 -4.174 1.00 0.00 H new ATOM 67 N GLU A 19 -0.507 -0.822 -5.458 1.00 0.00 N ATOM 68 CA GLU A 19 0.931 -1.016 -5.301 1.00 0.00 C ATOM 69 C GLU A 19 1.730 0.165 -5.839 1.00 0.00 C ATOM 70 O GLU A 19 1.551 0.587 -6.982 1.00 0.00 O ATOM 71 CB GLU A 19 1.369 -2.302 -6.006 1.00 0.00 C ATOM 72 CG GLU A 19 2.839 -2.633 -5.807 1.00 0.00 C ATOM 73 CD GLU A 19 3.226 -3.960 -6.431 1.00 0.00 C ATOM 74 OE1 GLU A 19 3.074 -4.999 -5.756 1.00 0.00 O ATOM 75 OE2 GLU A 19 3.681 -3.958 -7.594 1.00 0.00 O ATOM 0 H GLU A 19 -0.854 -0.957 -6.408 1.00 0.00 H new ATOM 0 HA GLU A 19 1.134 -1.094 -4.233 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.765 -3.132 -5.639 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.167 -2.209 -7.073 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.448 -1.840 -6.241 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.061 -2.659 -4.740 1.00 0.00 H new ATOM 82 N HIS A 20 2.618 0.689 -4.998 1.00 0.00 N ATOM 83 CA HIS A 20 3.471 1.812 -5.366 1.00 0.00 C ATOM 84 C HIS A 20 4.823 1.698 -4.668 1.00 0.00 C ATOM 85 O HIS A 20 5.001 0.867 -3.773 1.00 0.00 O ATOM 86 CB HIS A 20 2.798 3.139 -5.015 1.00 0.00 C ATOM 87 CG HIS A 20 1.599 3.442 -5.860 1.00 0.00 C ATOM 88 ND1 HIS A 20 1.686 3.984 -7.125 1.00 0.00 N ATOM 89 CD2 HIS A 20 0.277 3.270 -5.617 1.00 0.00 C ATOM 90 CE1 HIS A 20 0.472 4.133 -7.623 1.00 0.00 C ATOM 91 NE2 HIS A 20 -0.400 3.707 -6.729 1.00 0.00 N ATOM 0 H HIS A 20 2.765 0.348 -4.048 1.00 0.00 H new ATOM 0 HA HIS A 20 3.631 1.786 -6.444 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.499 3.120 -3.967 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.523 3.945 -5.125 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.162 2.865 -4.717 1.00 0.00 H new ATOM 0 HE1 HIS A 20 0.233 4.535 -8.597 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -1.413 3.703 -6.845 1.00 0.00 H new ATOM 100 N LYS A 21 5.776 2.536 -5.067 1.00 0.00 N ATOM 101 CA LYS A 21 7.115 2.489 -4.490 1.00 0.00 C ATOM 102 C LYS A 21 7.509 3.803 -3.813 1.00 0.00 C ATOM 103 O LYS A 21 7.753 4.809 -4.480 1.00 0.00 O ATOM 104 CB LYS A 21 8.133 2.149 -5.582 1.00 0.00 C ATOM 105 CG LYS A 21 9.527 1.854 -5.051 1.00 0.00 C ATOM 106 CD LYS A 21 10.506 1.551 -6.177 1.00 0.00 C ATOM 107 CE LYS A 21 10.112 0.299 -6.946 1.00 0.00 C ATOM 108 NZ LYS A 21 9.960 -0.879 -6.049 1.00 0.00 N ATOM 0 H LYS A 21 5.647 3.251 -5.783 1.00 0.00 H new ATOM 0 HA LYS A 21 7.110 1.717 -3.721 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.777 1.284 -6.141 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.190 2.981 -6.284 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.886 2.708 -4.477 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.484 1.006 -4.368 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.548 2.399 -6.860 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.507 1.424 -5.764 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.175 0.477 -7.473 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.867 0.085 -7.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.859 -1.741 -6.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.800 -0.963 -5.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.115 -0.757 -5.456 1.00 0.00 H new ATOM 122 N SER A 22 7.561 3.781 -2.478 1.00 0.00 N ATOM 123 CA SER A 22 7.963 4.945 -1.696 1.00 0.00 C ATOM 124 C SER A 22 9.262 5.537 -2.243 1.00 0.00 C ATOM 125 O SER A 22 10.228 4.805 -2.476 1.00 0.00 O ATOM 126 CB SER A 22 8.165 4.549 -0.230 1.00 0.00 C ATOM 127 OG SER A 22 8.585 5.659 0.543 1.00 0.00 O ATOM 0 H SER A 22 7.327 2.962 -1.917 1.00 0.00 H new ATOM 0 HA SER A 22 7.174 5.693 -1.767 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.234 4.151 0.174 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.907 3.753 -0.164 1.00 0.00 H new ATOM 0 HG SER A 22 9.564 5.712 0.535 1.00 0.00 H new ATOM 133 N PRO A 23 9.301 6.877 -2.432 1.00 0.00 N ATOM 134 CA PRO A 23 10.478 7.578 -2.962 1.00 0.00 C ATOM 135 C PRO A 23 11.757 7.220 -2.221 1.00 0.00 C ATOM 136 O PRO A 23 12.830 7.146 -2.819 1.00 0.00 O ATOM 137 CB PRO A 23 10.141 9.055 -2.754 1.00 0.00 C ATOM 138 CG PRO A 23 8.653 9.105 -2.752 1.00 0.00 C ATOM 139 CD PRO A 23 8.197 7.814 -2.135 1.00 0.00 C ATOM 0 HA PRO A 23 10.669 7.311 -4.001 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.551 9.427 -1.815 1.00 0.00 H new ATOM 0 HB3 PRO A 23 10.557 9.672 -3.550 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.292 9.960 -2.180 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.265 9.212 -3.765 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.037 7.917 -1.062 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.256 7.474 -2.567 1.00 0.00 H new ATOM 147 N ASP A 24 11.643 7.011 -0.911 1.00 0.00 N ATOM 148 CA ASP A 24 12.796 6.652 -0.095 1.00 0.00 C ATOM 149 C ASP A 24 13.483 5.423 -0.678 1.00 0.00 C ATOM 150 O ASP A 24 14.698 5.262 -0.566 1.00 0.00 O ATOM 151 CB ASP A 24 12.365 6.379 1.347 1.00 0.00 C ATOM 152 CG ASP A 24 11.689 7.577 1.986 1.00 0.00 C ATOM 153 OD1 ASP A 24 12.400 8.413 2.581 1.00 0.00 O ATOM 154 OD2 ASP A 24 10.446 7.676 1.894 1.00 0.00 O ATOM 0 H ASP A 24 10.766 7.084 -0.395 1.00 0.00 H new ATOM 0 HA ASP A 24 13.498 7.486 -0.095 1.00 0.00 H new ATOM 0 HB2 ASP A 24 11.683 5.529 1.365 1.00 0.00 H new ATOM 0 HB3 ASP A 24 13.238 6.100 1.937 1.00 0.00 H new ATOM 159 N GLY A 25 12.685 4.560 -1.300 1.00 0.00 N ATOM 160 CA GLY A 25 13.217 3.357 -1.911 1.00 0.00 C ATOM 161 C GLY A 25 12.552 2.104 -1.387 1.00 0.00 C ATOM 162 O GLY A 25 13.188 1.053 -1.284 1.00 0.00 O ATOM 0 H GLY A 25 11.676 4.674 -1.391 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.084 3.412 -2.991 1.00 0.00 H new ATOM 0 HA3 GLY A 25 14.290 3.301 -1.725 1.00 0.00 H new ATOM 166 N ARG A 26 11.267 2.208 -1.058 1.00 0.00 N ATOM 167 CA ARG A 26 10.526 1.066 -0.531 1.00 0.00 C ATOM 168 C ARG A 26 9.245 0.832 -1.322 1.00 0.00 C ATOM 169 O ARG A 26 8.824 1.682 -2.099 1.00 0.00 O ATOM 170 CB ARG A 26 10.182 1.287 0.945 1.00 0.00 C ATOM 171 CG ARG A 26 11.135 2.222 1.671 1.00 0.00 C ATOM 172 CD ARG A 26 12.507 1.593 1.863 1.00 0.00 C ATOM 173 NE ARG A 26 13.466 2.536 2.436 1.00 0.00 N ATOM 174 CZ ARG A 26 14.741 2.242 2.673 1.00 0.00 C ATOM 175 NH1 ARG A 26 15.210 1.033 2.394 1.00 0.00 N ATOM 176 NH2 ARG A 26 15.550 3.158 3.190 1.00 0.00 N ATOM 0 H ARG A 26 10.721 3.065 -1.146 1.00 0.00 H new ATOM 0 HA ARG A 26 11.161 0.185 -0.626 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.171 1.689 1.015 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.177 0.323 1.454 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.236 3.149 1.106 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.717 2.485 2.643 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.419 0.724 2.515 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.879 1.235 0.903 1.00 0.00 H new ATOM 0 HE ARG A 26 13.138 3.474 2.667 1.00 0.00 H new ATOM 0 HH11 ARG A 26 14.592 0.326 1.996 1.00 0.00 H new ATOM 0 HH12 ARG A 26 16.189 0.811 2.577 1.00 0.00 H new ATOM 0 HH21 ARG A 26 15.194 4.089 3.406 1.00 0.00 H new ATOM 0 HH22 ARG A 26 16.528 2.931 3.371 1.00 0.00 H new ATOM 190 N THR A 27 8.643 -0.335 -1.131 1.00 0.00 N ATOM 191 CA THR A 27 7.395 -0.678 -1.805 1.00 0.00 C ATOM 192 C THR A 27 6.233 -0.602 -0.820 1.00 0.00 C ATOM 193 O THR A 27 6.105 -1.449 0.064 1.00 0.00 O ATOM 194 CB THR A 27 7.455 -2.094 -2.412 1.00 0.00 C ATOM 195 OG1 THR A 27 8.640 -2.237 -3.203 1.00 0.00 O ATOM 196 CG2 THR A 27 6.230 -2.365 -3.276 1.00 0.00 C ATOM 0 H THR A 27 9.000 -1.063 -0.512 1.00 0.00 H new ATOM 0 HA THR A 27 7.245 0.039 -2.613 1.00 0.00 H new ATOM 0 HB THR A 27 7.472 -2.815 -1.595 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.672 -3.139 -3.584 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.294 -3.370 -3.694 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.330 -2.282 -2.667 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.188 -1.637 -4.086 1.00 0.00 H new ATOM 204 N TYR A 28 5.388 0.415 -0.971 1.00 0.00 N ATOM 205 CA TYR A 28 4.253 0.596 -0.070 1.00 0.00 C ATOM 206 C TYR A 28 2.932 0.307 -0.771 1.00 0.00 C ATOM 207 O TYR A 28 2.870 0.231 -1.998 1.00 0.00 O ATOM 208 CB TYR A 28 4.250 2.017 0.502 1.00 0.00 C ATOM 209 CG TYR A 28 3.702 3.065 -0.443 1.00 0.00 C ATOM 210 CD1 TYR A 28 4.498 3.615 -1.439 1.00 0.00 C ATOM 211 CD2 TYR A 28 2.392 3.516 -0.328 1.00 0.00 C ATOM 212 CE1 TYR A 28 4.006 4.584 -2.293 1.00 0.00 C ATOM 213 CE2 TYR A 28 1.892 4.482 -1.180 1.00 0.00 C ATOM 214 CZ TYR A 28 2.702 5.013 -2.161 1.00 0.00 C ATOM 215 OH TYR A 28 2.209 5.977 -3.011 1.00 0.00 O ATOM 0 H TYR A 28 5.466 1.121 -1.703 1.00 0.00 H new ATOM 0 HA TYR A 28 4.360 -0.117 0.747 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.660 2.026 1.419 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.269 2.288 0.776 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.519 3.280 -1.548 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.754 3.104 0.440 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.640 5.003 -3.060 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.871 4.820 -1.078 1.00 0.00 H new ATOM 0 HH TYR A 28 1.544 6.520 -2.539 1.00 0.00 H new ATOM 225 N TYR A 29 1.875 0.145 0.021 1.00 0.00 N ATOM 226 CA TYR A 29 0.552 -0.139 -0.520 1.00 0.00 C ATOM 227 C TYR A 29 -0.498 0.788 0.080 1.00 0.00 C ATOM 228 O TYR A 29 -0.491 1.053 1.281 1.00 0.00 O ATOM 229 CB TYR A 29 0.171 -1.596 -0.247 1.00 0.00 C ATOM 230 CG TYR A 29 1.048 -2.597 -0.964 1.00 0.00 C ATOM 231 CD1 TYR A 29 2.301 -2.934 -0.464 1.00 0.00 C ATOM 232 CD2 TYR A 29 0.626 -3.203 -2.141 1.00 0.00 C ATOM 233 CE1 TYR A 29 3.105 -3.848 -1.116 1.00 0.00 C ATOM 234 CE2 TYR A 29 1.426 -4.118 -2.798 1.00 0.00 C ATOM 235 CZ TYR A 29 2.665 -4.436 -2.283 1.00 0.00 C ATOM 236 OH TYR A 29 3.465 -5.345 -2.935 1.00 0.00 O ATOM 0 H TYR A 29 1.911 0.206 1.039 1.00 0.00 H new ATOM 0 HA TYR A 29 0.586 0.031 -1.596 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.225 -1.782 0.826 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.865 -1.754 -0.546 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.651 -2.474 0.448 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.343 -2.955 -2.549 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.075 -4.101 -0.713 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.083 -4.582 -3.711 1.00 0.00 H new ATOM 0 HH TYR A 29 3.349 -5.248 -3.903 1.00 0.00 H new ATOM 246 N TYR A 30 -1.399 1.275 -0.765 1.00 0.00 N ATOM 247 CA TYR A 30 -2.466 2.161 -0.317 1.00 0.00 C ATOM 248 C TYR A 30 -3.806 1.433 -0.344 1.00 0.00 C ATOM 249 O TYR A 30 -4.272 1.002 -1.400 1.00 0.00 O ATOM 250 CB TYR A 30 -2.514 3.426 -1.190 1.00 0.00 C ATOM 251 CG TYR A 30 -3.707 4.324 -0.929 1.00 0.00 C ATOM 252 CD1 TYR A 30 -4.929 4.083 -1.545 1.00 0.00 C ATOM 253 CD2 TYR A 30 -3.611 5.416 -0.071 1.00 0.00 C ATOM 254 CE1 TYR A 30 -6.018 4.899 -1.315 1.00 0.00 C ATOM 255 CE2 TYR A 30 -4.697 6.236 0.163 1.00 0.00 C ATOM 256 CZ TYR A 30 -5.899 5.972 -0.460 1.00 0.00 C ATOM 257 OH TYR A 30 -6.983 6.787 -0.227 1.00 0.00 O ATOM 0 H TYR A 30 -1.412 1.071 -1.764 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.262 2.463 0.710 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.601 3.999 -1.028 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.521 3.129 -2.239 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -5.028 3.242 -2.216 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -2.672 5.625 0.420 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -6.960 4.697 -1.804 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.606 7.080 0.831 1.00 0.00 H new ATOM 0 HH TYR A 30 -6.730 7.496 0.401 1.00 0.00 H new ATOM 267 N ASN A 31 -4.414 1.290 0.831 1.00 0.00 N ATOM 268 CA ASN A 31 -5.700 0.614 0.959 1.00 0.00 C ATOM 269 C ASN A 31 -6.822 1.468 0.381 1.00 0.00 C ATOM 270 O ASN A 31 -7.042 2.598 0.826 1.00 0.00 O ATOM 271 CB ASN A 31 -5.988 0.309 2.430 1.00 0.00 C ATOM 272 CG ASN A 31 -7.203 -0.582 2.614 1.00 0.00 C ATOM 273 OD1 ASN A 31 -7.928 -0.463 3.604 1.00 0.00 O ATOM 274 ND2 ASN A 31 -7.430 -1.483 1.666 1.00 0.00 N ATOM 0 H ASN A 31 -4.033 1.636 1.712 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.652 -0.320 0.399 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.117 -0.174 2.874 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.143 1.244 2.968 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.230 -2.111 1.740 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.804 -1.547 0.863 1.00 0.00 H new ATOM 281 N THR A 32 -7.534 0.925 -0.603 1.00 0.00 N ATOM 282 CA THR A 32 -8.634 1.650 -1.230 1.00 0.00 C ATOM 283 C THR A 32 -9.964 1.302 -0.569 1.00 0.00 C ATOM 284 O THR A 32 -10.998 1.890 -0.886 1.00 0.00 O ATOM 285 CB THR A 32 -8.722 1.366 -2.743 1.00 0.00 C ATOM 286 OG1 THR A 32 -9.828 2.075 -3.311 1.00 0.00 O ATOM 287 CG2 THR A 32 -8.876 -0.121 -3.013 1.00 0.00 C ATOM 0 H THR A 32 -7.370 -0.008 -0.981 1.00 0.00 H new ATOM 0 HA THR A 32 -8.430 2.712 -1.092 1.00 0.00 H new ATOM 0 HB THR A 32 -7.795 1.706 -3.204 1.00 0.00 H new ATOM 0 HG1 THR A 32 -10.494 2.254 -2.615 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.936 -0.291 -4.088 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.017 -0.655 -2.608 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.787 -0.485 -2.537 1.00 0.00 H new ATOM 295 N GLU A 33 -9.928 0.343 0.349 1.00 0.00 N ATOM 296 CA GLU A 33 -11.128 -0.075 1.065 1.00 0.00 C ATOM 297 C GLU A 33 -11.426 0.895 2.201 1.00 0.00 C ATOM 298 O GLU A 33 -12.429 1.609 2.178 1.00 0.00 O ATOM 299 CB GLU A 33 -10.952 -1.489 1.624 1.00 0.00 C ATOM 300 CG GLU A 33 -11.991 -2.477 1.118 1.00 0.00 C ATOM 301 CD GLU A 33 -11.841 -3.851 1.739 1.00 0.00 C ATOM 302 OE1 GLU A 33 -12.446 -4.088 2.806 1.00 0.00 O ATOM 303 OE2 GLU A 33 -11.117 -4.690 1.162 1.00 0.00 O ATOM 0 H GLU A 33 -9.081 -0.160 0.615 1.00 0.00 H new ATOM 0 HA GLU A 33 -11.964 -0.075 0.366 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -9.959 -1.853 1.362 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -11.000 -1.449 2.712 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -12.988 -2.092 1.333 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -11.909 -2.561 0.034 1.00 0.00 H new ATOM 310 N THR A 34 -10.543 0.914 3.194 1.00 0.00 N ATOM 311 CA THR A 34 -10.694 1.803 4.337 1.00 0.00 C ATOM 312 C THR A 34 -10.242 3.214 3.977 1.00 0.00 C ATOM 313 O THR A 34 -10.548 4.177 4.679 1.00 0.00 O ATOM 314 CB THR A 34 -9.880 1.306 5.546 1.00 0.00 C ATOM 315 OG1 THR A 34 -10.140 -0.085 5.774 1.00 0.00 O ATOM 316 CG2 THR A 34 -10.222 2.096 6.800 1.00 0.00 C ATOM 0 H THR A 34 -9.713 0.321 3.229 1.00 0.00 H new ATOM 0 HA THR A 34 -11.750 1.812 4.606 1.00 0.00 H new ATOM 0 HB THR A 34 -8.823 1.451 5.322 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.562 -0.625 5.196 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.632 1.723 7.637 1.00 0.00 H new ATOM 0 HG22 THR A 34 -9.997 3.150 6.639 1.00 0.00 H new ATOM 0 HG23 THR A 34 -11.283 1.982 7.024 1.00 0.00 H new ATOM 324 N LYS A 35 -9.500 3.312 2.871 1.00 0.00 N ATOM 325 CA LYS A 35 -8.992 4.589 2.374 1.00 0.00 C ATOM 326 C LYS A 35 -7.881 5.118 3.270 1.00 0.00 C ATOM 327 O LYS A 35 -8.045 6.123 3.960 1.00 0.00 O ATOM 328 CB LYS A 35 -10.120 5.620 2.261 1.00 0.00 C ATOM 329 CG LYS A 35 -11.268 5.170 1.373 1.00 0.00 C ATOM 330 CD LYS A 35 -10.854 5.131 -0.089 1.00 0.00 C ATOM 331 CE LYS A 35 -12.025 4.773 -0.990 1.00 0.00 C ATOM 332 NZ LYS A 35 -11.639 4.779 -2.428 1.00 0.00 N ATOM 0 H LYS A 35 -9.236 2.510 2.298 1.00 0.00 H new ATOM 0 HA LYS A 35 -8.580 4.418 1.379 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.505 5.835 3.258 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.712 6.551 1.869 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -11.605 4.181 1.684 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -12.113 5.848 1.496 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.453 6.102 -0.381 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -10.055 4.402 -0.223 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.403 3.787 -0.719 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -12.837 5.482 -0.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -12.394 4.339 -2.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -11.497 5.759 -2.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -10.756 4.243 -2.553 1.00 0.00 H new ATOM 346 N GLN A 36 -6.746 4.428 3.248 1.00 0.00 N ATOM 347 CA GLN A 36 -5.599 4.816 4.053 1.00 0.00 C ATOM 348 C GLN A 36 -4.309 4.271 3.450 1.00 0.00 C ATOM 349 O GLN A 36 -4.340 3.414 2.567 1.00 0.00 O ATOM 350 CB GLN A 36 -5.766 4.306 5.483 1.00 0.00 C ATOM 351 CG GLN A 36 -6.098 2.826 5.559 1.00 0.00 C ATOM 352 CD GLN A 36 -6.269 2.342 6.986 1.00 0.00 C ATOM 353 OE1 GLN A 36 -5.653 2.871 7.910 1.00 0.00 O ATOM 354 NE2 GLN A 36 -7.108 1.329 7.170 1.00 0.00 N ATOM 0 H GLN A 36 -6.598 3.595 2.679 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.540 5.904 4.068 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.847 4.494 6.038 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -6.556 4.874 5.974 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -7.014 2.633 5.001 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.305 2.254 5.077 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -7.598 0.921 6.374 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -7.263 0.959 8.108 1.00 0.00 H new ATOM 363 N SER A 37 -3.177 4.778 3.926 1.00 0.00 N ATOM 364 CA SER A 37 -1.879 4.343 3.429 1.00 0.00 C ATOM 365 C SER A 37 -1.222 3.396 4.427 1.00 0.00 C ATOM 366 O SER A 37 -1.251 3.640 5.634 1.00 0.00 O ATOM 367 CB SER A 37 -0.980 5.555 3.184 1.00 0.00 C ATOM 368 OG SER A 37 -1.661 6.550 2.439 1.00 0.00 O ATOM 0 H SER A 37 -3.133 5.490 4.655 1.00 0.00 H new ATOM 0 HA SER A 37 -2.023 3.813 2.487 1.00 0.00 H new ATOM 0 HB2 SER A 37 -0.654 5.969 4.138 1.00 0.00 H new ATOM 0 HB3 SER A 37 -0.083 5.245 2.648 1.00 0.00 H new ATOM 0 HG SER A 37 -1.028 7.004 1.845 1.00 0.00 H new ATOM 374 N THR A 38 -0.629 2.319 3.921 1.00 0.00 N ATOM 375 CA THR A 38 0.010 1.335 4.786 1.00 0.00 C ATOM 376 C THR A 38 1.326 0.818 4.201 1.00 0.00 C ATOM 377 O THR A 38 1.568 0.903 2.994 1.00 0.00 O ATOM 378 CB THR A 38 -0.931 0.143 5.048 1.00 0.00 C ATOM 379 OG1 THR A 38 -0.351 -0.734 6.019 1.00 0.00 O ATOM 380 CG2 THR A 38 -1.203 -0.627 3.764 1.00 0.00 C ATOM 0 H THR A 38 -0.578 2.107 2.925 1.00 0.00 H new ATOM 0 HA THR A 38 0.230 1.843 5.725 1.00 0.00 H new ATOM 0 HB THR A 38 -1.876 0.533 5.427 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.956 -1.488 6.181 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.869 -1.463 3.975 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.671 0.035 3.035 1.00 0.00 H new ATOM 0 HG23 THR A 38 -0.264 -1.005 3.360 1.00 0.00 H new ATOM 388 N TRP A 39 2.165 0.273 5.079 1.00 0.00 N ATOM 389 CA TRP A 39 3.464 -0.273 4.692 1.00 0.00 C ATOM 390 C TRP A 39 3.416 -1.797 4.669 1.00 0.00 C ATOM 391 O TRP A 39 2.510 -2.404 5.241 1.00 0.00 O ATOM 392 CB TRP A 39 4.543 0.176 5.680 1.00 0.00 C ATOM 393 CG TRP A 39 4.937 1.614 5.554 1.00 0.00 C ATOM 394 CD1 TRP A 39 4.566 2.647 6.366 1.00 0.00 C ATOM 395 CD2 TRP A 39 5.798 2.172 4.560 1.00 0.00 C ATOM 396 NE1 TRP A 39 5.150 3.818 5.938 1.00 0.00 N ATOM 397 CE2 TRP A 39 5.912 3.550 4.827 1.00 0.00 C ATOM 398 CE3 TRP A 39 6.485 1.636 3.471 1.00 0.00 C ATOM 399 CZ2 TRP A 39 6.689 4.395 4.040 1.00 0.00 C ATOM 400 CZ3 TRP A 39 7.254 2.474 2.691 1.00 0.00 C ATOM 401 CH2 TRP A 39 7.353 3.840 2.978 1.00 0.00 C ATOM 0 H TRP A 39 1.964 0.197 6.076 1.00 0.00 H new ATOM 0 HA TRP A 39 3.704 0.097 3.695 1.00 0.00 H new ATOM 0 HB2 TRP A 39 4.187 -0.003 6.694 1.00 0.00 H new ATOM 0 HB3 TRP A 39 5.428 -0.444 5.539 1.00 0.00 H new ATOM 0 HD1 TRP A 39 3.910 2.558 7.219 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.036 4.733 6.374 1.00 0.00 H new ATOM 0 HE3 TRP A 39 6.416 0.583 3.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.766 5.450 4.259 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 7.789 2.069 1.844 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.965 4.470 2.349 1.00 0.00 H new ATOM 478 N PRO B 6 -1.622 7.783 -4.879 1.00 0.00 N ATOM 479 CA PRO B 6 -1.957 7.681 -3.457 1.00 0.00 C ATOM 480 C PRO B 6 -0.819 8.177 -2.565 1.00 0.00 C ATOM 481 O PRO B 6 0.352 8.076 -2.935 1.00 0.00 O ATOM 482 CB PRO B 6 -2.190 6.178 -3.238 1.00 0.00 C ATOM 483 CG PRO B 6 -2.148 5.556 -4.595 1.00 0.00 C ATOM 484 CD PRO B 6 -1.304 6.465 -5.439 1.00 0.00 C ATOM 0 HA PRO B 6 -2.820 8.295 -3.200 1.00 0.00 H new ATOM 0 HB2 PRO B 6 -1.423 5.754 -2.590 1.00 0.00 H new ATOM 0 HB3 PRO B 6 -3.150 5.998 -2.755 1.00 0.00 H new ATOM 0 HG2 PRO B 6 -1.720 4.554 -4.552 1.00 0.00 H new ATOM 0 HG3 PRO B 6 -3.151 5.457 -5.010 1.00 0.00 H new ATOM 0 HD2 PRO B 6 -0.243 6.231 -5.355 1.00 0.00 H new ATOM 0 HD3 PRO B 6 -1.563 6.397 -6.496 1.00 0.00 H new ATOM 492 N PRO B 7 -1.146 8.710 -1.372 1.00 0.00 N ATOM 493 CA PRO B 7 -0.151 9.249 -0.443 1.00 0.00 C ATOM 494 C PRO B 7 0.593 8.152 0.304 1.00 0.00 C ATOM 495 O PRO B 7 0.044 7.083 0.565 1.00 0.00 O ATOM 496 CB PRO B 7 -0.982 10.089 0.544 1.00 0.00 C ATOM 497 CG PRO B 7 -2.399 10.021 0.065 1.00 0.00 C ATOM 498 CD PRO B 7 -2.497 8.806 -0.811 1.00 0.00 C ATOM 0 HA PRO B 7 0.616 9.820 -0.966 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -0.895 9.697 1.557 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -0.629 11.120 0.570 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -3.089 9.949 0.906 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -2.664 10.921 -0.490 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -2.764 7.916 -0.242 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -3.252 8.926 -1.588 1.00 0.00 H new ATOM 506 N LEU B 8 1.849 8.425 0.645 1.00 0.00 N ATOM 507 CA LEU B 8 2.671 7.456 1.354 1.00 0.00 C ATOM 508 C LEU B 8 2.308 7.420 2.843 1.00 0.00 C ATOM 509 O LEU B 8 1.950 8.444 3.422 1.00 0.00 O ATOM 510 CB LEU B 8 4.148 7.835 1.176 1.00 0.00 C ATOM 511 CG LEU B 8 5.151 6.896 1.834 1.00 0.00 C ATOM 512 CD1 LEU B 8 5.303 5.645 0.991 1.00 0.00 C ATOM 513 CD2 LEU B 8 6.493 7.588 2.016 1.00 0.00 C ATOM 0 H LEU B 8 2.317 9.308 0.441 1.00 0.00 H new ATOM 0 HA LEU B 8 2.492 6.463 0.943 1.00 0.00 H new ATOM 0 HB2 LEU B 8 4.367 7.882 0.109 1.00 0.00 H new ATOM 0 HB3 LEU B 8 4.298 8.837 1.577 1.00 0.00 H new ATOM 0 HG LEU B 8 4.782 6.616 2.821 1.00 0.00 H new ATOM 0 HD11 LEU B 8 6.021 4.974 1.462 1.00 0.00 H new ATOM 0 HD12 LEU B 8 4.339 5.144 0.906 1.00 0.00 H new ATOM 0 HD13 LEU B 8 5.659 5.917 -0.003 1.00 0.00 H new ATOM 0 HD21 LEU B 8 7.196 6.901 2.487 1.00 0.00 H new ATOM 0 HD22 LEU B 8 6.880 7.892 1.044 1.00 0.00 H new ATOM 0 HD23 LEU B 8 6.366 8.467 2.648 1.00 0.00 H new ATOM 525 N PRO B 9 2.400 6.234 3.487 1.00 0.00 N ATOM 526 CA PRO B 9 2.105 6.074 4.909 1.00 0.00 C ATOM 527 C PRO B 9 3.259 6.538 5.793 1.00 0.00 C ATOM 528 O PRO B 9 4.421 6.449 5.395 1.00 0.00 O ATOM 529 CB PRO B 9 1.881 4.564 5.082 1.00 0.00 C ATOM 530 CG PRO B 9 2.006 3.963 3.717 1.00 0.00 C ATOM 531 CD PRO B 9 2.765 4.948 2.881 1.00 0.00 C ATOM 0 HA PRO B 9 1.246 6.676 5.206 1.00 0.00 H new ATOM 0 HB2 PRO B 9 2.617 4.137 5.764 1.00 0.00 H new ATOM 0 HB3 PRO B 9 0.898 4.363 5.507 1.00 0.00 H new ATOM 0 HG2 PRO B 9 2.530 3.008 3.761 1.00 0.00 H new ATOM 0 HG3 PRO B 9 1.023 3.768 3.288 1.00 0.00 H new ATOM 0 HD2 PRO B 9 3.840 4.771 2.923 1.00 0.00 H new ATOM 0 HD3 PRO B 9 2.474 4.898 1.832 1.00 0.00 H new ATOM 539 N PRO B 10 2.963 7.039 7.005 1.00 0.00 N ATOM 540 CA PRO B 10 3.994 7.499 7.930 1.00 0.00 C ATOM 541 C PRO B 10 4.654 6.342 8.674 1.00 0.00 C ATOM 542 O PRO B 10 5.525 5.677 8.074 1.00 0.00 O ATOM 543 CB PRO B 10 3.217 8.391 8.895 1.00 0.00 C ATOM 544 CG PRO B 10 1.850 7.798 8.932 1.00 0.00 C ATOM 545 CD PRO B 10 1.605 7.205 7.565 1.00 0.00 C ATOM 546 OXT PRO B 10 4.294 6.107 9.847 1.00 0.00 O ATOM 0 HA PRO B 10 4.812 8.010 7.422 1.00 0.00 H new ATOM 0 HB2 PRO B 10 3.674 8.398 9.885 1.00 0.00 H new ATOM 0 HB3 PRO B 10 3.192 9.424 8.548 1.00 0.00 H new ATOM 0 HG2 PRO B 10 1.779 7.033 9.705 1.00 0.00 H new ATOM 0 HG3 PRO B 10 1.104 8.557 9.165 1.00 0.00 H new ATOM 0 HD2 PRO B 10 1.080 6.252 7.630 1.00 0.00 H new ATOM 0 HD3 PRO B 10 0.995 7.863 6.947 1.00 0.00 H new