USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 223 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 HIS : no HD1:sc=-0.00119 X(o=-0.0012,f=0) USER MOD Single : A 1 HIS N :NH3+ -111:sc= 0.0987 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.0164 X(o=-0.016,f=-0.018) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.295 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 88:sc= 0.0811 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -2.64 K(o=-2.6,f=-4.9!) USER MOD Single : A 24 GLN : amide:sc=-0.00295 K(o=-0.0029,f=-0.75) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.953 K(o=-0.95,f=-1.6) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.99! USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 3.384 -13.448 -4.112 1.00 0.00 N ATOM 2 CA HIS A 1 1.984 -13.453 -3.723 1.00 0.00 C ATOM 3 C HIS A 1 1.621 -12.105 -3.097 1.00 0.00 C ATOM 4 O HIS A 1 2.497 -11.367 -2.651 1.00 0.00 O ATOM 5 CB HIS A 1 1.681 -14.636 -2.801 1.00 0.00 C ATOM 6 CG HIS A 1 2.431 -14.602 -1.490 1.00 0.00 C ATOM 7 ND1 HIS A 1 3.629 -15.267 -1.294 1.00 0.00 N ATOM 8 CD2 HIS A 1 2.142 -13.975 -0.314 1.00 0.00 C ATOM 9 CE1 HIS A 1 4.033 -15.044 -0.052 1.00 0.00 C ATOM 10 NE2 HIS A 1 3.109 -14.244 0.554 1.00 0.00 N ATOM 0 H1 HIS A 1 3.456 -13.454 -5.149 1.00 0.00 H new ATOM 0 H2 HIS A 1 3.845 -12.594 -3.738 1.00 0.00 H new ATOM 0 H3 HIS A 1 3.854 -14.292 -3.727 1.00 0.00 H new ATOM 0 HA HIS A 1 1.358 -13.585 -4.605 1.00 0.00 H new ATOM 0 HB2 HIS A 1 0.611 -14.658 -2.595 1.00 0.00 H new ATOM 0 HB3 HIS A 1 1.924 -15.562 -3.323 1.00 0.00 H new ATOM 0 HD2 HIS A 1 1.273 -13.363 -0.122 1.00 0.00 H new ATOM 0 HE1 HIS A 1 4.935 -15.428 0.401 1.00 0.00 H new ATOM 0 HE2 HIS A 1 3.154 -13.908 1.516 1.00 0.00 H new ATOM 18 N SER A 2 0.326 -11.826 -3.084 1.00 0.00 N ATOM 19 CA SER A 2 -0.165 -10.580 -2.520 1.00 0.00 C ATOM 20 C SER A 2 0.475 -9.391 -3.240 1.00 0.00 C ATOM 21 O SER A 2 1.614 -9.028 -2.954 1.00 0.00 O ATOM 22 CB SER A 2 0.118 -10.505 -1.018 1.00 0.00 C ATOM 23 OG SER A 2 -1.081 -10.518 -0.248 1.00 0.00 O ATOM 0 H SER A 2 -0.398 -12.441 -3.455 1.00 0.00 H new ATOM 0 HA SER A 2 -1.245 -10.544 -2.661 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.746 -11.346 -0.725 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.679 -9.597 -0.800 1.00 0.00 H new ATOM 0 HG SER A 2 -0.858 -10.471 0.705 1.00 0.00 H new ATOM 29 N GLN A 3 -0.286 -8.819 -4.162 1.00 0.00 N ATOM 30 CA GLN A 3 0.192 -7.679 -4.925 1.00 0.00 C ATOM 31 C GLN A 3 1.400 -8.080 -5.776 1.00 0.00 C ATOM 32 O GLN A 3 2.543 -7.842 -5.388 1.00 0.00 O ATOM 33 CB GLN A 3 0.535 -6.507 -4.004 1.00 0.00 C ATOM 34 CG GLN A 3 0.989 -5.290 -4.812 1.00 0.00 C ATOM 35 CD GLN A 3 0.101 -4.077 -4.522 1.00 0.00 C ATOM 36 OE1 GLN A 3 -1.106 -4.104 -4.695 1.00 0.00 O ATOM 37 NE2 GLN A 3 0.765 -3.016 -4.072 1.00 0.00 N ATOM 0 H GLN A 3 -1.230 -9.124 -4.398 1.00 0.00 H new ATOM 0 HA GLN A 3 -0.606 -7.352 -5.592 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -0.336 -6.245 -3.403 1.00 0.00 H new ATOM 0 HB3 GLN A 3 1.323 -6.803 -3.311 1.00 0.00 H new ATOM 0 HG2 GLN A 3 2.025 -5.053 -4.569 1.00 0.00 H new ATOM 0 HG3 GLN A 3 0.957 -5.523 -5.876 1.00 0.00 H new ATOM 0 HE21 GLN A 3 1.777 -3.062 -3.950 1.00 0.00 H new ATOM 0 HE22 GLN A 3 0.263 -2.157 -3.849 1.00 0.00 H new ATOM 46 N GLY A 4 1.105 -8.680 -6.919 1.00 0.00 N ATOM 47 CA GLY A 4 2.152 -9.115 -7.828 1.00 0.00 C ATOM 48 C GLY A 4 1.596 -10.069 -8.888 1.00 0.00 C ATOM 49 O GLY A 4 1.509 -9.714 -10.062 1.00 0.00 O ATOM 0 H GLY A 4 0.156 -8.875 -7.237 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.601 -8.248 -8.313 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.943 -9.611 -7.266 1.00 0.00 H new ATOM 53 N THR A 5 1.236 -11.261 -8.436 1.00 0.00 N ATOM 54 CA THR A 5 0.692 -12.268 -9.331 1.00 0.00 C ATOM 55 C THR A 5 -0.271 -11.627 -10.332 1.00 0.00 C ATOM 56 O THR A 5 -0.783 -10.534 -10.094 1.00 0.00 O ATOM 57 CB THR A 5 0.043 -13.358 -8.476 1.00 0.00 C ATOM 58 OG1 THR A 5 -0.679 -12.637 -7.482 1.00 0.00 O ATOM 59 CG2 THR A 5 1.069 -14.166 -7.679 1.00 0.00 C ATOM 0 H THR A 5 1.310 -11.552 -7.461 1.00 0.00 H new ATOM 0 HA THR A 5 1.476 -12.729 -9.932 1.00 0.00 H new ATOM 0 HB THR A 5 -0.528 -14.029 -9.117 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.132 -13.268 -6.885 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.556 -14.926 -7.090 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.765 -14.648 -8.365 1.00 0.00 H new ATOM 0 HG23 THR A 5 1.619 -13.500 -7.013 1.00 0.00 H new ATOM 67 N PHE A 6 -0.488 -12.334 -11.431 1.00 0.00 N ATOM 68 CA PHE A 6 -1.380 -11.848 -12.470 1.00 0.00 C ATOM 69 C PHE A 6 -2.741 -11.462 -11.887 1.00 0.00 C ATOM 70 O PHE A 6 -3.314 -10.440 -12.261 1.00 0.00 O ATOM 71 CB PHE A 6 -1.572 -12.992 -13.467 1.00 0.00 C ATOM 72 CG PHE A 6 -1.714 -14.369 -12.814 1.00 0.00 C ATOM 73 CD1 PHE A 6 -2.920 -14.769 -12.328 1.00 0.00 C ATOM 74 CD2 PHE A 6 -0.636 -15.192 -12.721 1.00 0.00 C ATOM 75 CE1 PHE A 6 -3.052 -16.047 -11.722 1.00 0.00 C ATOM 76 CE2 PHE A 6 -0.768 -16.469 -12.115 1.00 0.00 C ATOM 77 CZ PHE A 6 -1.974 -16.870 -11.628 1.00 0.00 C ATOM 0 H PHE A 6 -0.061 -13.240 -11.625 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.953 -10.964 -12.943 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.460 -12.792 -14.067 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.723 -13.011 -14.150 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.776 -14.115 -12.403 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.321 -14.874 -13.108 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.009 -16.365 -11.336 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.089 -17.122 -12.040 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.075 -17.842 -11.167 1.00 0.00 H new ATOM 87 N THR A 7 -3.220 -12.301 -10.980 1.00 0.00 N ATOM 88 CA THR A 7 -4.503 -12.061 -10.342 1.00 0.00 C ATOM 89 C THR A 7 -4.617 -10.598 -9.907 1.00 0.00 C ATOM 90 O THR A 7 -3.610 -9.903 -9.785 1.00 0.00 O ATOM 91 CB THR A 7 -4.649 -13.051 -9.184 1.00 0.00 C ATOM 92 OG1 THR A 7 -6.050 -13.086 -8.932 1.00 0.00 O ATOM 93 CG2 THR A 7 -4.048 -12.521 -7.881 1.00 0.00 C ATOM 0 H THR A 7 -2.742 -13.148 -10.672 1.00 0.00 H new ATOM 0 HA THR A 7 -5.326 -12.227 -11.037 1.00 0.00 H new ATOM 0 HB THR A 7 -4.167 -13.992 -9.448 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.235 -13.706 -8.196 1.00 0.00 H new ATOM 0 HG21 THR A 7 -4.179 -13.262 -7.092 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.985 -12.326 -8.023 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.552 -11.597 -7.597 1.00 0.00 H new ATOM 101 N SER A 8 -5.853 -10.174 -9.686 1.00 0.00 N ATOM 102 CA SER A 8 -6.112 -8.807 -9.269 1.00 0.00 C ATOM 103 C SER A 8 -5.715 -7.835 -10.382 1.00 0.00 C ATOM 104 O SER A 8 -4.710 -8.041 -11.061 1.00 0.00 O ATOM 105 CB SER A 8 -5.359 -8.473 -7.979 1.00 0.00 C ATOM 106 OG SER A 8 -5.669 -7.166 -7.503 1.00 0.00 O ATOM 0 H SER A 8 -6.686 -10.754 -9.788 1.00 0.00 H new ATOM 0 HA SER A 8 -7.179 -8.706 -9.072 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.609 -9.207 -7.213 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.286 -8.550 -8.155 1.00 0.00 H new ATOM 0 HG SER A 8 -5.170 -6.992 -6.678 1.00 0.00 H new ATOM 112 N ASP A 9 -6.524 -6.798 -10.535 1.00 0.00 N ATOM 113 CA ASP A 9 -6.270 -5.794 -11.554 1.00 0.00 C ATOM 114 C ASP A 9 -6.147 -6.478 -12.917 1.00 0.00 C ATOM 115 O ASP A 9 -5.576 -5.913 -13.849 1.00 0.00 O ATOM 116 CB ASP A 9 -4.963 -5.049 -11.279 1.00 0.00 C ATOM 117 CG ASP A 9 -4.889 -3.636 -11.861 1.00 0.00 C ATOM 118 OD1 ASP A 9 -5.908 -3.058 -12.266 1.00 0.00 O ATOM 119 OD2 ASP A 9 -3.707 -3.120 -11.892 1.00 0.00 O ATOM 0 H ASP A 9 -7.357 -6.631 -9.970 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.098 -5.085 -11.543 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.816 -4.990 -10.201 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.137 -5.635 -11.681 1.00 0.00 H new ATOM 125 N TYR A 10 -6.691 -7.683 -12.990 1.00 0.00 N ATOM 126 CA TYR A 10 -6.649 -8.450 -14.224 1.00 0.00 C ATOM 127 C TYR A 10 -7.847 -9.395 -14.324 1.00 0.00 C ATOM 128 O TYR A 10 -8.464 -9.730 -13.313 1.00 0.00 O ATOM 129 CB TYR A 10 -5.364 -9.279 -14.162 1.00 0.00 C ATOM 130 CG TYR A 10 -5.368 -10.503 -15.081 1.00 0.00 C ATOM 131 CD1 TYR A 10 -4.907 -10.394 -16.376 1.00 0.00 C ATOM 132 CD2 TYR A 10 -5.834 -11.715 -14.613 1.00 0.00 C ATOM 133 CE1 TYR A 10 -4.910 -11.546 -17.241 1.00 0.00 C ATOM 134 CE2 TYR A 10 -5.838 -12.866 -15.477 1.00 0.00 C ATOM 135 CZ TYR A 10 -5.376 -12.725 -16.749 1.00 0.00 C ATOM 136 OH TYR A 10 -5.380 -13.813 -17.565 1.00 0.00 O ATOM 0 H TYR A 10 -7.164 -8.148 -12.215 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.678 -7.787 -15.089 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.520 -8.642 -14.426 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.206 -9.609 -13.135 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.544 -9.445 -16.742 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.195 -11.800 -13.599 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.550 -11.475 -18.257 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.200 -13.820 -15.124 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.739 -14.585 -17.079 1.00 0.00 H new ATOM 146 N SER A 11 -8.142 -9.799 -15.551 1.00 0.00 N ATOM 147 CA SER A 11 -9.256 -10.699 -15.795 1.00 0.00 C ATOM 148 C SER A 11 -10.576 -9.927 -15.734 1.00 0.00 C ATOM 149 O SER A 11 -11.238 -9.904 -14.698 1.00 0.00 O ATOM 150 CB SER A 11 -9.267 -11.849 -14.786 1.00 0.00 C ATOM 151 OG SER A 11 -9.297 -13.121 -15.427 1.00 0.00 O ATOM 0 H SER A 11 -7.629 -9.519 -16.387 1.00 0.00 H new ATOM 0 HA SER A 11 -9.138 -11.126 -16.791 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.383 -11.783 -14.152 1.00 0.00 H new ATOM 0 HB3 SER A 11 -10.135 -11.751 -14.134 1.00 0.00 H new ATOM 0 HG SER A 11 -8.381 -13.418 -15.608 1.00 0.00 H new ATOM 157 N LYS A 12 -10.919 -9.313 -16.857 1.00 0.00 N ATOM 158 CA LYS A 12 -12.147 -8.543 -16.944 1.00 0.00 C ATOM 159 C LYS A 12 -11.919 -7.157 -16.337 1.00 0.00 C ATOM 160 O LYS A 12 -12.080 -6.144 -17.015 1.00 0.00 O ATOM 161 CB LYS A 12 -13.308 -9.310 -16.308 1.00 0.00 C ATOM 162 CG LYS A 12 -14.489 -9.419 -17.274 1.00 0.00 C ATOM 163 CD LYS A 12 -15.817 -9.224 -16.540 1.00 0.00 C ATOM 164 CE LYS A 12 -16.564 -10.552 -16.397 1.00 0.00 C ATOM 165 NZ LYS A 12 -16.390 -11.100 -15.033 1.00 0.00 N ATOM 0 H LYS A 12 -10.367 -9.334 -17.715 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.429 -8.393 -17.986 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.975 -10.308 -16.021 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -13.625 -8.805 -15.396 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -14.391 -8.671 -18.060 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.478 -10.395 -17.760 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.632 -8.798 -15.554 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -16.436 -8.511 -17.084 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -17.624 -10.404 -16.603 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -16.193 -11.266 -17.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -16.903 -12.001 -14.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.379 -11.260 -14.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -16.766 -10.425 -14.337 1.00 0.00 H new ATOM 178 N TYR A 13 -11.548 -7.158 -15.065 1.00 0.00 N ATOM 179 CA TYR A 13 -11.296 -5.914 -14.358 1.00 0.00 C ATOM 180 C TYR A 13 -10.506 -4.937 -15.231 1.00 0.00 C ATOM 181 O TYR A 13 -10.606 -3.723 -15.059 1.00 0.00 O ATOM 182 CB TYR A 13 -10.453 -6.285 -13.137 1.00 0.00 C ATOM 183 CG TYR A 13 -11.212 -6.215 -11.811 1.00 0.00 C ATOM 184 CD1 TYR A 13 -11.433 -4.995 -11.206 1.00 0.00 C ATOM 185 CD2 TYR A 13 -11.676 -7.373 -11.219 1.00 0.00 C ATOM 186 CE1 TYR A 13 -12.148 -4.929 -9.958 1.00 0.00 C ATOM 187 CE2 TYR A 13 -12.391 -7.307 -9.971 1.00 0.00 C ATOM 188 CZ TYR A 13 -12.592 -6.088 -9.402 1.00 0.00 C ATOM 189 OH TYR A 13 -13.267 -6.026 -8.223 1.00 0.00 O ATOM 0 H TYR A 13 -11.416 -8.001 -14.506 1.00 0.00 H new ATOM 0 HA TYR A 13 -12.235 -5.431 -14.086 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -10.066 -7.295 -13.269 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.592 -5.618 -13.087 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.070 -4.089 -11.669 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.503 -8.328 -11.692 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.328 -3.980 -9.474 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.759 -8.205 -9.497 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.524 -6.930 -7.945 1.00 0.00 H new ATOM 199 N LEU A 14 -9.738 -5.504 -16.150 1.00 0.00 N ATOM 200 CA LEU A 14 -8.931 -4.699 -17.051 1.00 0.00 C ATOM 201 C LEU A 14 -9.763 -3.519 -17.558 1.00 0.00 C ATOM 202 O LEU A 14 -10.909 -3.694 -17.968 1.00 0.00 O ATOM 203 CB LEU A 14 -8.348 -5.566 -18.169 1.00 0.00 C ATOM 204 CG LEU A 14 -7.277 -6.574 -17.747 1.00 0.00 C ATOM 205 CD1 LEU A 14 -7.205 -7.742 -18.732 1.00 0.00 C ATOM 206 CD2 LEU A 14 -5.920 -5.889 -17.569 1.00 0.00 C ATOM 0 H LEU A 14 -9.658 -6.511 -16.290 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.073 -4.282 -16.523 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.165 -6.111 -18.643 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.922 -4.909 -18.927 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.559 -6.987 -16.778 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.436 -8.444 -18.409 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.169 -8.250 -18.765 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.959 -7.366 -19.725 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.176 -6.627 -17.269 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.617 -5.431 -18.511 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.999 -5.120 -16.800 1.00 0.00 H new ATOM 218 N ASP A 15 -9.153 -2.343 -17.512 1.00 0.00 N ATOM 219 CA ASP A 15 -9.824 -1.135 -17.961 1.00 0.00 C ATOM 220 C ASP A 15 -8.887 -0.349 -18.881 1.00 0.00 C ATOM 221 O ASP A 15 -9.190 -0.146 -20.055 1.00 0.00 O ATOM 222 CB ASP A 15 -10.190 -0.236 -16.779 1.00 0.00 C ATOM 223 CG ASP A 15 -11.067 0.968 -17.129 1.00 0.00 C ATOM 224 OD1 ASP A 15 -11.367 1.218 -18.306 1.00 0.00 O ATOM 225 OD2 ASP A 15 -11.453 1.673 -16.120 1.00 0.00 O ATOM 0 H ASP A 15 -8.202 -2.202 -17.171 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.734 -1.429 -18.485 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.707 -0.837 -16.031 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.271 0.125 -16.318 1.00 0.00 H new ATOM 231 N SER A 16 -7.767 0.072 -18.311 1.00 0.00 N ATOM 232 CA SER A 16 -6.784 0.832 -19.065 1.00 0.00 C ATOM 233 C SER A 16 -5.901 -0.117 -19.878 1.00 0.00 C ATOM 234 O SER A 16 -5.433 -1.131 -19.362 1.00 0.00 O ATOM 235 CB SER A 16 -5.923 1.692 -18.137 1.00 0.00 C ATOM 236 OG SER A 16 -6.281 3.070 -18.203 1.00 0.00 O ATOM 0 H SER A 16 -7.519 -0.099 -17.337 1.00 0.00 H new ATOM 0 HA SER A 16 -7.315 1.498 -19.745 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.030 1.338 -17.112 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.873 1.577 -18.406 1.00 0.00 H new ATOM 0 HG SER A 16 -5.710 3.586 -17.596 1.00 0.00 H new ATOM 242 N ARG A 17 -5.700 0.246 -21.136 1.00 0.00 N ATOM 243 CA ARG A 17 -4.882 -0.561 -22.026 1.00 0.00 C ATOM 244 C ARG A 17 -3.665 0.238 -22.498 1.00 0.00 C ATOM 245 O ARG A 17 -2.857 -0.259 -23.281 1.00 0.00 O ATOM 246 CB ARG A 17 -5.684 -1.022 -23.245 1.00 0.00 C ATOM 247 CG ARG A 17 -6.117 0.170 -24.100 1.00 0.00 C ATOM 248 CD ARG A 17 -6.345 -0.251 -25.553 1.00 0.00 C ATOM 249 NE ARG A 17 -7.146 0.775 -26.258 1.00 0.00 N ATOM 250 CZ ARG A 17 -7.846 0.543 -27.388 1.00 0.00 C ATOM 251 NH1 ARG A 17 -7.850 -0.683 -27.953 1.00 0.00 N ATOM 252 NH2 ARG A 17 -8.528 1.533 -27.933 1.00 0.00 N ATOM 0 H ARG A 17 -6.089 1.088 -21.560 1.00 0.00 H new ATOM 0 HA ARG A 17 -4.552 -1.438 -21.469 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.081 -1.704 -23.845 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.563 -1.577 -22.918 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.033 0.599 -23.694 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.355 0.948 -24.058 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.387 -0.385 -26.056 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.859 -1.211 -25.585 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.170 1.716 -25.865 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.321 -1.443 -27.526 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.382 -0.849 -28.807 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.521 2.456 -27.500 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.062 1.375 -28.787 1.00 0.00 H new ATOM 265 N ARG A 18 -3.572 1.463 -22.001 1.00 0.00 N ATOM 266 CA ARG A 18 -2.467 2.335 -22.362 1.00 0.00 C ATOM 267 C ARG A 18 -1.146 1.759 -21.847 1.00 0.00 C ATOM 268 O ARG A 18 -0.389 1.158 -22.607 1.00 0.00 O ATOM 269 CB ARG A 18 -2.663 3.739 -21.785 1.00 0.00 C ATOM 270 CG ARG A 18 -3.240 4.688 -22.838 1.00 0.00 C ATOM 271 CD ARG A 18 -3.442 6.090 -22.259 1.00 0.00 C ATOM 272 NE ARG A 18 -4.501 6.062 -21.225 1.00 0.00 N ATOM 273 CZ ARG A 18 -5.817 6.215 -21.485 1.00 0.00 C ATOM 274 NH1 ARG A 18 -6.247 6.407 -22.750 1.00 0.00 N ATOM 275 NH2 ARG A 18 -6.676 6.173 -20.484 1.00 0.00 N ATOM 0 H ARG A 18 -4.244 1.872 -21.351 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.438 2.402 -23.450 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.332 3.693 -20.926 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.709 4.125 -21.426 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.569 4.738 -23.695 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.192 4.300 -23.201 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.509 6.452 -21.826 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.716 6.785 -23.053 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.219 5.918 -20.255 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.576 6.437 -23.518 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.243 6.522 -22.938 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.342 6.027 -19.531 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.674 6.287 -20.663 1.00 0.00 H new ATOM 288 N ALA A 19 -0.911 1.963 -20.559 1.00 0.00 N ATOM 289 CA ALA A 19 0.305 1.472 -19.934 1.00 0.00 C ATOM 290 C ALA A 19 0.234 -0.052 -19.818 1.00 0.00 C ATOM 291 O ALA A 19 -0.778 -0.598 -19.383 1.00 0.00 O ATOM 292 CB ALA A 19 0.492 2.152 -18.576 1.00 0.00 C ATOM 0 H ALA A 19 -1.542 2.462 -19.932 1.00 0.00 H new ATOM 0 HA ALA A 19 1.175 1.716 -20.543 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.404 1.783 -18.107 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.566 3.230 -18.716 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.361 1.927 -17.936 1.00 0.00 H new ATOM 298 N GLN A 20 1.323 -0.695 -20.213 1.00 0.00 N ATOM 299 CA GLN A 20 1.397 -2.145 -20.159 1.00 0.00 C ATOM 300 C GLN A 20 2.737 -2.629 -20.716 1.00 0.00 C ATOM 301 O GLN A 20 2.936 -2.657 -21.929 1.00 0.00 O ATOM 302 CB GLN A 20 0.228 -2.782 -20.913 1.00 0.00 C ATOM 303 CG GLN A 20 -0.896 -3.175 -19.951 1.00 0.00 C ATOM 304 CD GLN A 20 -2.252 -2.685 -20.463 1.00 0.00 C ATOM 305 OE1 GLN A 20 -2.813 -1.716 -19.981 1.00 0.00 O ATOM 306 NE2 GLN A 20 -2.745 -3.408 -21.465 1.00 0.00 N ATOM 0 H GLN A 20 2.161 -0.238 -20.572 1.00 0.00 H new ATOM 0 HA GLN A 20 1.326 -2.454 -19.116 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.153 -2.083 -21.657 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.575 -3.664 -21.452 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.917 -4.259 -19.834 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.701 -2.752 -18.966 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.223 -4.208 -21.822 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.645 -3.162 -21.877 1.00 0.00 H new ATOM 315 N ASP A 21 3.622 -2.999 -19.802 1.00 0.00 N ATOM 316 CA ASP A 21 4.938 -3.481 -20.186 1.00 0.00 C ATOM 317 C ASP A 21 5.872 -2.287 -20.397 1.00 0.00 C ATOM 318 O ASP A 21 7.087 -2.455 -20.495 1.00 0.00 O ATOM 319 CB ASP A 21 4.875 -4.269 -21.495 1.00 0.00 C ATOM 320 CG ASP A 21 5.960 -5.335 -21.661 1.00 0.00 C ATOM 321 OD1 ASP A 21 6.803 -5.253 -22.567 1.00 0.00 O ATOM 322 OD2 ASP A 21 5.918 -6.295 -20.800 1.00 0.00 O ATOM 0 H ASP A 21 3.454 -2.975 -18.796 1.00 0.00 H new ATOM 0 HA ASP A 21 5.305 -4.131 -19.391 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.900 -4.751 -21.565 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.945 -3.568 -22.327 1.00 0.00 H new ATOM 328 N PHE A 22 5.269 -1.109 -20.460 1.00 0.00 N ATOM 329 CA PHE A 22 6.032 0.112 -20.658 1.00 0.00 C ATOM 330 C PHE A 22 6.253 0.841 -19.331 1.00 0.00 C ATOM 331 O PHE A 22 7.263 1.519 -19.152 1.00 0.00 O ATOM 332 CB PHE A 22 5.210 1.007 -21.588 1.00 0.00 C ATOM 333 CG PHE A 22 5.934 1.395 -22.879 1.00 0.00 C ATOM 334 CD1 PHE A 22 7.119 2.058 -22.821 1.00 0.00 C ATOM 335 CD2 PHE A 22 5.391 1.075 -24.084 1.00 0.00 C ATOM 336 CE1 PHE A 22 7.791 2.418 -24.019 1.00 0.00 C ATOM 337 CE2 PHE A 22 6.063 1.435 -25.283 1.00 0.00 C ATOM 338 CZ PHE A 22 7.249 2.098 -25.224 1.00 0.00 C ATOM 0 H PHE A 22 4.261 -0.974 -20.377 1.00 0.00 H new ATOM 0 HA PHE A 22 7.009 -0.124 -21.079 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.283 0.494 -21.844 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.934 1.915 -21.051 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.550 2.311 -21.863 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.450 0.548 -24.130 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.732 2.946 -23.973 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.632 1.182 -26.241 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.761 2.371 -26.135 1.00 0.00 H new ATOM 348 N VAL A 23 5.291 0.677 -18.435 1.00 0.00 N ATOM 349 CA VAL A 23 5.367 1.311 -17.130 1.00 0.00 C ATOM 350 C VAL A 23 6.622 0.823 -16.403 1.00 0.00 C ATOM 351 O VAL A 23 7.069 1.446 -15.442 1.00 0.00 O ATOM 352 CB VAL A 23 4.081 1.049 -16.344 1.00 0.00 C ATOM 353 CG1 VAL A 23 4.159 1.661 -14.944 1.00 0.00 C ATOM 354 CG2 VAL A 23 2.859 1.570 -17.103 1.00 0.00 C ATOM 0 H VAL A 23 4.454 0.114 -18.587 1.00 0.00 H new ATOM 0 HA VAL A 23 5.452 2.393 -17.236 1.00 0.00 H new ATOM 0 HB VAL A 23 3.971 -0.030 -16.232 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.232 1.460 -14.407 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.996 1.222 -14.401 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.305 2.738 -15.025 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.958 1.371 -16.522 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.959 2.644 -17.261 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.788 1.067 -18.067 1.00 0.00 H new ATOM 364 N GLN A 24 7.155 -0.288 -16.891 1.00 0.00 N ATOM 365 CA GLN A 24 8.349 -0.867 -16.300 1.00 0.00 C ATOM 366 C GLN A 24 9.596 -0.130 -16.793 1.00 0.00 C ATOM 367 O GLN A 24 10.715 -0.608 -16.614 1.00 0.00 O ATOM 368 CB GLN A 24 8.441 -2.363 -16.605 1.00 0.00 C ATOM 369 CG GLN A 24 7.886 -3.194 -15.446 1.00 0.00 C ATOM 370 CD GLN A 24 7.644 -4.642 -15.877 1.00 0.00 C ATOM 371 OE1 GLN A 24 7.221 -4.925 -16.985 1.00 0.00 O ATOM 372 NE2 GLN A 24 7.935 -5.541 -14.940 1.00 0.00 N ATOM 0 H GLN A 24 6.782 -0.802 -17.689 1.00 0.00 H new ATOM 0 HA GLN A 24 8.287 -0.753 -15.218 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.886 -2.587 -17.516 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.480 -2.637 -16.789 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.585 -3.172 -14.610 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.953 -2.755 -15.093 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.286 -5.236 -14.032 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.807 -6.535 -15.130 1.00 0.00 H new ATOM 381 N TRP A 25 9.361 1.023 -17.402 1.00 0.00 N ATOM 382 CA TRP A 25 10.451 1.831 -17.921 1.00 0.00 C ATOM 383 C TRP A 25 10.230 3.274 -17.463 1.00 0.00 C ATOM 384 O TRP A 25 11.140 3.906 -16.929 1.00 0.00 O ATOM 385 CB TRP A 25 10.558 1.696 -19.441 1.00 0.00 C ATOM 386 CG TRP A 25 11.703 2.502 -20.059 1.00 0.00 C ATOM 387 CD1 TRP A 25 13.021 2.324 -19.893 1.00 0.00 C ATOM 388 CD2 TRP A 25 11.577 3.628 -20.954 1.00 0.00 C ATOM 389 NE1 TRP A 25 13.751 3.248 -20.612 1.00 0.00 N ATOM 390 CE2 TRP A 25 12.845 4.066 -21.278 1.00 0.00 C ATOM 391 CE3 TRP A 25 10.431 4.254 -21.472 1.00 0.00 C ATOM 392 CZ2 TRP A 25 13.087 5.149 -22.132 1.00 0.00 C ATOM 393 CZ3 TRP A 25 10.689 5.335 -22.324 1.00 0.00 C ATOM 394 CH2 TRP A 25 11.959 5.789 -22.660 1.00 0.00 C ATOM 0 H TRP A 25 8.431 1.417 -17.548 1.00 0.00 H new ATOM 0 HA TRP A 25 11.408 1.485 -17.530 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.690 0.644 -19.693 1.00 0.00 H new ATOM 0 HB3 TRP A 25 9.618 2.016 -19.891 1.00 0.00 H new ATOM 0 HD1 TRP A 25 13.457 1.554 -19.274 1.00 0.00 H new ATOM 0 HE1 TRP A 25 14.768 3.318 -20.648 1.00 0.00 H new ATOM 0 HE3 TRP A 25 9.430 3.927 -21.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 14.089 5.473 -22.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 9.842 5.852 -22.750 1.00 0.00 H new ATOM 0 HH2 TRP A 25 12.075 6.632 -23.325 1.00 0.00 H new ATOM 405 N LEU A 26 9.015 3.753 -17.688 1.00 0.00 N ATOM 406 CA LEU A 26 8.663 5.110 -17.306 1.00 0.00 C ATOM 407 C LEU A 26 8.629 5.212 -15.779 1.00 0.00 C ATOM 408 O LEU A 26 8.566 6.310 -15.228 1.00 0.00 O ATOM 409 CB LEU A 26 7.357 5.535 -17.979 1.00 0.00 C ATOM 410 CG LEU A 26 7.320 5.417 -19.504 1.00 0.00 C ATOM 411 CD1 LEU A 26 8.621 5.928 -20.126 1.00 0.00 C ATOM 412 CD2 LEU A 26 7.002 3.984 -19.936 1.00 0.00 C ATOM 0 H LEU A 26 8.262 3.225 -18.130 1.00 0.00 H new ATOM 0 HA LEU A 26 9.419 5.813 -17.657 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.547 4.933 -17.568 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.153 6.571 -17.709 1.00 0.00 H new ATOM 0 HG LEU A 26 6.515 6.051 -19.876 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.568 5.833 -21.211 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.764 6.975 -19.860 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.459 5.341 -19.751 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.982 3.928 -21.024 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.768 3.310 -19.552 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.030 3.692 -19.540 1.00 0.00 H new ATOM 424 N MET A 27 8.673 4.052 -15.140 1.00 0.00 N ATOM 425 CA MET A 27 8.649 3.997 -13.688 1.00 0.00 C ATOM 426 C MET A 27 9.001 2.596 -13.186 1.00 0.00 C ATOM 427 O MET A 27 8.537 2.177 -12.127 1.00 0.00 O ATOM 428 CB MET A 27 7.256 4.385 -13.186 1.00 0.00 C ATOM 429 CG MET A 27 7.100 5.905 -13.119 1.00 0.00 C ATOM 430 SD MET A 27 6.008 6.349 -11.780 1.00 0.00 S ATOM 431 CE MET A 27 4.525 6.723 -12.700 1.00 0.00 C ATOM 0 H MET A 27 8.725 3.143 -15.601 1.00 0.00 H new ATOM 0 HA MET A 27 9.392 4.696 -13.304 1.00 0.00 H new ATOM 0 HB2 MET A 27 6.498 3.967 -13.848 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.089 3.955 -12.198 1.00 0.00 H new ATOM 0 HG2 MET A 27 8.074 6.373 -12.975 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.703 6.280 -14.062 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.735 7.021 -12.011 1.00 0.00 H new ATOM 0 HE2 MET A 27 4.725 7.537 -13.397 1.00 0.00 H new ATOM 0 HE3 MET A 27 4.209 5.840 -13.255 1.00 0.00 H new ATOM 441 N ASN A 28 9.819 1.909 -13.971 1.00 0.00 N ATOM 442 CA ASN A 28 10.239 0.563 -13.619 1.00 0.00 C ATOM 443 C ASN A 28 9.050 -0.200 -13.031 1.00 0.00 C ATOM 444 O ASN A 28 7.899 0.169 -13.256 1.00 0.00 O ATOM 445 CB ASN A 28 11.350 0.590 -12.568 1.00 0.00 C ATOM 446 CG ASN A 28 12.344 -0.552 -12.792 1.00 0.00 C ATOM 447 OD1 ASN A 28 12.726 -0.867 -13.907 1.00 0.00 O ATOM 448 ND2 ASN A 28 12.738 -1.152 -11.673 1.00 0.00 N ATOM 0 H ASN A 28 10.202 2.259 -14.849 1.00 0.00 H new ATOM 0 HA ASN A 28 10.609 0.078 -14.522 1.00 0.00 H new ATOM 0 HB2 ASN A 28 11.873 1.546 -12.611 1.00 0.00 H new ATOM 0 HB3 ASN A 28 10.915 0.509 -11.572 1.00 0.00 H new ATOM 0 HD21 ASN A 28 13.400 -1.927 -11.716 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.378 -0.837 -10.772 1.00 0.00 H new ATOM 455 N THR A 29 9.371 -1.250 -12.289 1.00 0.00 N ATOM 456 CA THR A 29 8.344 -2.068 -11.667 1.00 0.00 C ATOM 457 C THR A 29 7.147 -2.227 -12.607 1.00 0.00 C ATOM 458 O THR A 29 6.546 -3.298 -12.678 1.00 0.00 O ATOM 459 CB THR A 29 7.982 -1.432 -10.324 1.00 0.00 C ATOM 460 OG1 THR A 29 8.028 -0.031 -10.580 1.00 0.00 O ATOM 461 CG2 THR A 29 9.060 -1.653 -9.262 1.00 0.00 C ATOM 0 H THR A 29 10.327 -1.553 -12.105 1.00 0.00 H new ATOM 0 HA THR A 29 8.705 -3.079 -11.477 1.00 0.00 H new ATOM 0 HB THR A 29 7.036 -1.843 -9.971 1.00 0.00 H new ATOM 0 HG1 THR A 29 7.804 0.459 -9.761 1.00 0.00 H new ATOM 0 HG21 THR A 29 8.753 -1.182 -8.328 1.00 0.00 H new ATOM 0 HG22 THR A 29 9.198 -2.722 -9.100 1.00 0.00 H new ATOM 0 HG23 THR A 29 9.999 -1.213 -9.599 1.00 0.00 H new TER 469 THR A 29