USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 235 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 32 TYR OH : rot 180:sc= -0.0709 USER MOD Set 1.2: A 34 GLN : amide:sc=-0.00815 X(o=-0.079,f=-0.085) USER MOD Set 2.1: A 24 THR OG1 : rot 79:sc= 0.571 USER MOD Set 2.2: A 26 GLN : amide:sc= -10.5! C(o=-9.9!,f=-12!) USER MOD Set 3.1: A 4 HIS :FLIP no HD1:sc= -8.25! C(o=-8.9!,f=-8.2!) USER MOD Set 3.2: A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 THR N :NH3+ -114:sc= 0.76 (180deg=-0.0137) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.221 USER MOD Single : A 2 GLN : amide:sc= -6.45! C(o=-6.5!,f=-14!) USER MOD Single : A 3 SER OG : rot 180:sc= 0.015 USER MOD Single : A 7 GLN : amide:sc= 0.0753 K(o=0.075,f=-0.73) USER MOD Single : A 13 TYR OH : rot 159:sc= -0.644 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0329 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 40:sc= -0.505! USER MOD Single : A 29 ASN :FLIP amide:sc= -1.29 F(o=-3.7!,f=-1.3) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0648 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.311 7.428 1.977 1.00 0.00 N ATOM 2 CA THR A 1 -7.337 5.974 1.650 1.00 0.00 C ATOM 3 C THR A 1 -7.065 5.774 0.162 1.00 0.00 C ATOM 4 O THR A 1 -7.459 6.582 -0.656 1.00 0.00 O ATOM 5 CB THR A 1 -8.695 5.375 1.983 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.440 6.442 2.561 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.586 4.316 3.069 1.00 0.00 C ATOM 0 H1 THR A 1 -6.505 7.629 2.603 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.215 7.979 1.100 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.195 7.692 2.457 1.00 0.00 H new ATOM 0 HA THR A 1 -6.568 5.477 2.242 1.00 0.00 H new ATOM 0 HB THR A 1 -9.133 4.932 1.089 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.335 6.124 2.800 1.00 0.00 H new ATOM 0 HG21 THR A 1 -9.575 3.910 3.282 1.00 0.00 H new ATOM 0 HG22 THR A 1 -7.929 3.514 2.731 1.00 0.00 H new ATOM 0 HG23 THR A 1 -8.176 4.764 3.974 1.00 0.00 H new ATOM 17 N GLN A 2 -6.397 4.693 -0.160 1.00 0.00 N ATOM 18 CA GLN A 2 -6.101 4.414 -1.600 1.00 0.00 C ATOM 19 C GLN A 2 -7.074 3.357 -2.127 1.00 0.00 C ATOM 20 O GLN A 2 -8.084 3.086 -1.506 1.00 0.00 O ATOM 21 CB GLN A 2 -4.644 3.944 -1.767 1.00 0.00 C ATOM 22 CG GLN A 2 -4.326 2.834 -0.780 1.00 0.00 C ATOM 23 CD GLN A 2 -3.857 3.445 0.543 1.00 0.00 C ATOM 24 OE1 GLN A 2 -4.266 4.523 0.924 1.00 0.00 O ATOM 25 NE2 GLN A 2 -2.994 2.792 1.265 1.00 0.00 N ATOM 0 H GLN A 2 -6.048 4.000 0.502 1.00 0.00 H new ATOM 0 HA GLN A 2 -6.228 5.330 -2.177 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.485 3.590 -2.785 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.965 4.782 -1.611 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.209 2.216 -0.615 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.552 2.182 -1.186 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.647 1.886 0.950 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.664 3.186 2.146 1.00 0.00 H new ATOM 34 N SER A 3 -6.750 2.786 -3.256 1.00 0.00 N ATOM 35 CA SER A 3 -7.658 1.773 -3.861 1.00 0.00 C ATOM 36 C SER A 3 -6.980 0.407 -3.993 1.00 0.00 C ATOM 37 O SER A 3 -5.869 0.209 -3.543 1.00 0.00 O ATOM 38 CB SER A 3 -8.032 2.265 -5.249 1.00 0.00 C ATOM 39 OG SER A 3 -7.047 3.242 -5.548 1.00 0.00 O ATOM 0 H SER A 3 -5.898 2.977 -3.783 1.00 0.00 H new ATOM 0 HA SER A 3 -8.531 1.652 -3.219 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.021 1.453 -5.976 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.035 2.693 -5.264 1.00 0.00 H new ATOM 0 HG SER A 3 -7.215 3.614 -6.439 1.00 0.00 H new ATOM 45 N HIS A 4 -7.681 -0.508 -4.615 1.00 0.00 N ATOM 46 CA HIS A 4 -7.113 -1.869 -4.815 1.00 0.00 C ATOM 47 C HIS A 4 -5.786 -1.727 -5.583 1.00 0.00 C ATOM 48 O HIS A 4 -5.681 -0.908 -6.469 1.00 0.00 O ATOM 49 CB HIS A 4 -8.135 -2.691 -5.625 1.00 0.00 C ATOM 50 CG HIS A 4 -7.725 -4.167 -5.704 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.752 -4.866 -5.012 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -8.289 -5.022 -6.431 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.787 -6.171 -5.388 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.778 -6.175 -6.274 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.619 -0.369 -4.991 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.918 -2.373 -3.868 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.119 -2.609 -5.163 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.220 -2.280 -6.631 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.105 -4.805 -7.104 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.170 -6.992 -5.054 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.092 -7.008 -6.771 1.00 0.00 H new ATOM 62 N TYR A 5 -4.802 -2.514 -5.214 1.00 0.00 N ATOM 63 CA TYR A 5 -3.458 -2.405 -5.878 1.00 0.00 C ATOM 64 C TYR A 5 -2.854 -1.039 -5.540 1.00 0.00 C ATOM 65 O TYR A 5 -1.946 -0.572 -6.199 1.00 0.00 O ATOM 66 CB TYR A 5 -3.566 -2.549 -7.410 1.00 0.00 C ATOM 67 CG TYR A 5 -4.351 -3.805 -7.785 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.723 -5.029 -7.810 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.690 -3.732 -8.113 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.420 -6.168 -8.155 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.390 -4.872 -8.458 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.759 -6.099 -8.483 1.00 0.00 C ATOM 73 OH TYR A 5 -6.453 -7.239 -8.833 1.00 0.00 O ATOM 0 H TYR A 5 -4.869 -3.225 -4.485 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.825 -3.212 -5.510 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.057 -1.670 -7.828 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.568 -2.595 -7.846 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.675 -5.098 -7.557 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.194 -2.777 -8.100 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.914 -7.122 -8.169 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.438 -4.802 -8.710 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.384 -7.007 -9.032 1.00 0.00 H new ATOM 83 N GLY A 6 -3.387 -0.433 -4.507 1.00 0.00 N ATOM 84 CA GLY A 6 -2.893 0.900 -4.085 1.00 0.00 C ATOM 85 C GLY A 6 -1.641 0.789 -3.200 1.00 0.00 C ATOM 86 O GLY A 6 -1.397 -0.229 -2.581 1.00 0.00 O ATOM 0 H GLY A 6 -4.146 -0.812 -3.940 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.664 1.499 -4.966 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.679 1.423 -3.540 1.00 0.00 H new ATOM 90 N GLN A 7 -0.877 1.851 -3.166 1.00 0.00 N ATOM 91 CA GLN A 7 0.367 1.849 -2.344 1.00 0.00 C ATOM 92 C GLN A 7 0.075 2.316 -0.918 1.00 0.00 C ATOM 93 O GLN A 7 -0.318 3.445 -0.706 1.00 0.00 O ATOM 94 CB GLN A 7 1.364 2.811 -2.974 1.00 0.00 C ATOM 95 CG GLN A 7 2.624 2.843 -2.113 1.00 0.00 C ATOM 96 CD GLN A 7 3.773 3.455 -2.909 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.571 4.174 -3.866 1.00 0.00 O ATOM 98 NE2 GLN A 7 4.993 3.196 -2.543 1.00 0.00 N ATOM 0 H GLN A 7 -1.062 2.717 -3.672 1.00 0.00 H new ATOM 0 HA GLN A 7 0.767 0.836 -2.309 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.607 2.493 -3.988 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.931 3.809 -3.048 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.444 3.425 -1.209 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.885 1.834 -1.796 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.167 2.592 -1.739 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.776 3.596 -3.059 1.00 0.00 H new ATOM 107 N CYS A 8 0.276 1.437 0.034 1.00 0.00 N ATOM 108 CA CYS A 8 0.024 1.812 1.438 1.00 0.00 C ATOM 109 C CYS A 8 1.344 2.039 2.185 1.00 0.00 C ATOM 110 O CYS A 8 1.372 2.705 3.197 1.00 0.00 O ATOM 111 CB CYS A 8 -0.712 0.672 2.118 1.00 0.00 C ATOM 112 SG CYS A 8 -0.288 -1.012 1.625 1.00 0.00 S ATOM 0 H CYS A 8 0.603 0.482 -0.111 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.562 2.731 1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.546 0.759 3.192 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.779 0.813 1.948 1.00 0.00 H new ATOM 117 N GLY A 9 2.416 1.475 1.681 1.00 0.00 N ATOM 118 CA GLY A 9 3.717 1.649 2.403 1.00 0.00 C ATOM 119 C GLY A 9 4.934 1.633 1.467 1.00 0.00 C ATOM 120 O GLY A 9 4.806 1.742 0.265 1.00 0.00 O ATOM 0 H GLY A 9 2.449 0.918 0.827 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.699 2.592 2.949 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.824 0.855 3.142 1.00 0.00 H new ATOM 124 N GLY A 10 6.097 1.494 2.066 1.00 0.00 N ATOM 125 CA GLY A 10 7.351 1.482 1.270 1.00 0.00 C ATOM 126 C GLY A 10 8.087 2.822 1.415 1.00 0.00 C ATOM 127 O GLY A 10 7.466 3.855 1.524 1.00 0.00 O ATOM 0 H GLY A 10 6.223 1.389 3.073 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.994 0.668 1.604 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.122 1.297 0.221 1.00 0.00 H new ATOM 131 N ILE A 11 9.394 2.785 1.424 1.00 0.00 N ATOM 132 CA ILE A 11 10.138 4.068 1.563 1.00 0.00 C ATOM 133 C ILE A 11 9.810 4.973 0.379 1.00 0.00 C ATOM 134 O ILE A 11 9.419 4.505 -0.673 1.00 0.00 O ATOM 135 CB ILE A 11 11.649 3.791 1.598 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.932 2.691 2.625 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.405 5.073 2.004 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.430 2.380 2.624 1.00 0.00 C ATOM 0 H ILE A 11 9.965 1.944 1.343 1.00 0.00 H new ATOM 0 HA ILE A 11 9.843 4.559 2.490 1.00 0.00 H new ATOM 0 HB ILE A 11 11.983 3.473 0.610 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.615 3.012 3.617 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.361 1.794 2.383 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.476 4.872 2.028 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.200 5.861 1.280 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.074 5.393 2.992 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.640 1.597 3.353 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.731 2.042 1.632 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.988 3.279 2.886 1.00 0.00 H new ATOM 150 N GLY A 12 9.976 6.246 0.567 1.00 0.00 N ATOM 151 CA GLY A 12 9.664 7.180 -0.531 1.00 0.00 C ATOM 152 C GLY A 12 8.146 7.348 -0.678 1.00 0.00 C ATOM 153 O GLY A 12 7.678 8.105 -1.505 1.00 0.00 O ATOM 0 H GLY A 12 10.312 6.675 1.429 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.126 8.148 -0.335 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.087 6.808 -1.464 1.00 0.00 H new ATOM 157 N TYR A 13 7.408 6.631 0.131 1.00 0.00 N ATOM 158 CA TYR A 13 5.925 6.744 0.050 1.00 0.00 C ATOM 159 C TYR A 13 5.443 7.903 0.915 1.00 0.00 C ATOM 160 O TYR A 13 5.843 8.038 2.054 1.00 0.00 O ATOM 161 CB TYR A 13 5.288 5.432 0.541 1.00 0.00 C ATOM 162 CG TYR A 13 3.749 5.527 0.492 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.090 5.917 -0.666 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.995 5.221 1.612 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.718 6.001 -0.697 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.620 5.305 1.573 1.00 0.00 C ATOM 167 CZ TYR A 13 0.972 5.697 0.416 1.00 0.00 C ATOM 168 OH TYR A 13 -0.402 5.788 0.374 1.00 0.00 O ATOM 0 H TYR A 13 7.763 5.982 0.833 1.00 0.00 H new ATOM 0 HA TYR A 13 5.633 6.929 -0.984 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.627 4.602 -0.079 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.613 5.222 1.560 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.661 6.157 -1.551 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.488 4.914 2.523 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.222 6.309 -1.605 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.044 5.063 2.454 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.788 5.241 1.089 1.00 0.00 H new ATOM 178 N SER A 14 4.591 8.716 0.348 1.00 0.00 N ATOM 179 CA SER A 14 4.061 9.887 1.104 1.00 0.00 C ATOM 180 C SER A 14 2.534 9.930 1.011 1.00 0.00 C ATOM 181 O SER A 14 1.946 10.991 0.938 1.00 0.00 O ATOM 182 CB SER A 14 4.640 11.166 0.491 1.00 0.00 C ATOM 183 OG SER A 14 4.495 10.975 -0.910 1.00 0.00 O ATOM 0 H SER A 14 4.240 8.619 -0.605 1.00 0.00 H new ATOM 0 HA SER A 14 4.347 9.803 2.152 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.101 12.050 0.831 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.685 11.304 0.769 1.00 0.00 H new ATOM 0 HG SER A 14 4.844 11.758 -1.385 1.00 0.00 H new ATOM 189 N GLY A 15 1.932 8.763 1.019 1.00 0.00 N ATOM 190 CA GLY A 15 0.447 8.685 0.932 1.00 0.00 C ATOM 191 C GLY A 15 -0.135 7.955 2.159 1.00 0.00 C ATOM 192 O GLY A 15 0.578 7.625 3.085 1.00 0.00 O ATOM 0 H GLY A 15 2.409 7.864 1.082 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.029 9.689 0.868 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.158 8.161 0.021 1.00 0.00 H new ATOM 196 N PRO A 16 -1.432 7.723 2.132 1.00 0.00 N ATOM 197 CA PRO A 16 -2.116 7.043 3.233 1.00 0.00 C ATOM 198 C PRO A 16 -1.672 5.589 3.344 1.00 0.00 C ATOM 199 O PRO A 16 -1.280 4.977 2.375 1.00 0.00 O ATOM 200 CB PRO A 16 -3.606 7.100 2.881 1.00 0.00 C ATOM 201 CG PRO A 16 -3.725 7.791 1.498 1.00 0.00 C ATOM 202 CD PRO A 16 -2.302 8.130 1.023 1.00 0.00 C ATOM 0 HA PRO A 16 -1.891 7.518 4.188 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.032 6.097 2.848 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.159 7.656 3.638 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.221 7.134 0.783 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.329 8.695 1.572 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.052 7.595 0.107 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.199 9.194 0.809 1.00 0.00 H new ATOM 210 N THR A 17 -1.779 5.065 4.520 1.00 0.00 N ATOM 211 CA THR A 17 -1.349 3.650 4.745 1.00 0.00 C ATOM 212 C THR A 17 -2.559 2.729 4.856 1.00 0.00 C ATOM 213 O THR A 17 -2.420 1.526 4.929 1.00 0.00 O ATOM 214 CB THR A 17 -0.534 3.581 6.043 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.258 4.388 6.966 1.00 0.00 O ATOM 216 CG2 THR A 17 0.836 4.262 5.904 1.00 0.00 C ATOM 0 H THR A 17 -2.144 5.546 5.342 1.00 0.00 H new ATOM 0 HA THR A 17 -0.744 3.323 3.899 1.00 0.00 H new ATOM 0 HB THR A 17 -0.388 2.539 6.328 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.795 4.392 7.830 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.377 4.188 6.848 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.409 3.770 5.118 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.696 5.312 5.648 1.00 0.00 H new ATOM 224 N VAL A 18 -3.719 3.311 4.865 1.00 0.00 N ATOM 225 CA VAL A 18 -4.945 2.480 4.958 1.00 0.00 C ATOM 226 C VAL A 18 -5.385 2.054 3.554 1.00 0.00 C ATOM 227 O VAL A 18 -5.619 2.885 2.697 1.00 0.00 O ATOM 228 CB VAL A 18 -6.047 3.307 5.622 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.304 2.446 5.781 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.565 3.762 7.000 1.00 0.00 C ATOM 0 H VAL A 18 -3.872 4.318 4.812 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.748 1.586 5.550 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.279 4.176 5.006 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.090 3.034 6.254 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.642 2.111 4.800 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.075 1.580 6.402 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.344 4.353 7.481 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.340 2.889 7.613 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.666 4.369 6.889 1.00 0.00 H new ATOM 240 N CYS A 19 -5.480 0.769 3.341 1.00 0.00 N ATOM 241 CA CYS A 19 -5.895 0.283 1.994 1.00 0.00 C ATOM 242 C CYS A 19 -7.419 0.279 1.869 1.00 0.00 C ATOM 243 O CYS A 19 -8.120 0.083 2.844 1.00 0.00 O ATOM 244 CB CYS A 19 -5.373 -1.123 1.791 1.00 0.00 C ATOM 245 SG CYS A 19 -3.576 -1.353 1.725 1.00 0.00 S ATOM 0 H CYS A 19 -5.291 0.043 4.032 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.484 0.950 1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.761 -1.745 2.598 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.795 -1.506 0.862 1.00 0.00 H new ATOM 250 N ALA A 20 -7.899 0.507 0.669 1.00 0.00 N ATOM 251 CA ALA A 20 -9.381 0.511 0.453 1.00 0.00 C ATOM 252 C ALA A 20 -10.044 -0.605 1.258 1.00 0.00 C ATOM 253 O ALA A 20 -9.527 -1.695 1.354 1.00 0.00 O ATOM 254 CB ALA A 20 -9.669 0.285 -1.031 1.00 0.00 C ATOM 0 H ALA A 20 -7.336 0.689 -0.162 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.781 1.471 0.779 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.746 0.286 -1.197 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.211 1.082 -1.616 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.256 -0.675 -1.340 1.00 0.00 H new ATOM 260 N SER A 21 -11.176 -0.309 1.823 1.00 0.00 N ATOM 261 CA SER A 21 -11.880 -1.343 2.624 1.00 0.00 C ATOM 262 C SER A 21 -11.996 -2.650 1.842 1.00 0.00 C ATOM 263 O SER A 21 -12.247 -2.648 0.652 1.00 0.00 O ATOM 264 CB SER A 21 -13.277 -0.845 2.952 1.00 0.00 C ATOM 265 OG SER A 21 -13.083 0.063 4.024 1.00 0.00 O ATOM 0 H SER A 21 -11.642 0.597 1.766 1.00 0.00 H new ATOM 0 HA SER A 21 -11.311 -1.527 3.535 1.00 0.00 H new ATOM 0 HB2 SER A 21 -13.736 -0.355 2.094 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.934 -1.665 3.240 1.00 0.00 H new ATOM 0 HG SER A 21 -13.947 0.435 4.298 1.00 0.00 H new ATOM 271 N GLY A 22 -11.809 -3.738 2.530 1.00 0.00 N ATOM 272 CA GLY A 22 -11.914 -5.058 1.862 1.00 0.00 C ATOM 273 C GLY A 22 -10.530 -5.637 1.540 1.00 0.00 C ATOM 274 O GLY A 22 -10.353 -6.837 1.502 1.00 0.00 O ATOM 0 H GLY A 22 -11.588 -3.769 3.525 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.458 -5.750 2.505 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.490 -4.957 0.942 1.00 0.00 H new ATOM 278 N THR A 23 -9.581 -4.767 1.326 1.00 0.00 N ATOM 279 CA THR A 23 -8.204 -5.248 0.994 1.00 0.00 C ATOM 280 C THR A 23 -7.283 -5.143 2.208 1.00 0.00 C ATOM 281 O THR A 23 -7.720 -4.876 3.310 1.00 0.00 O ATOM 282 CB THR A 23 -7.629 -4.390 -0.149 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.182 -3.096 0.049 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.146 -4.841 -1.509 1.00 0.00 C ATOM 0 H THR A 23 -9.694 -3.754 1.365 1.00 0.00 H new ATOM 0 HA THR A 23 -8.265 -6.293 0.691 1.00 0.00 H new ATOM 0 HB THR A 23 -6.541 -4.447 -0.138 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.193 -2.888 1.007 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.717 -4.211 -2.288 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.859 -5.878 -1.682 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.233 -4.757 -1.531 1.00 0.00 H new ATOM 292 N THR A 24 -6.024 -5.359 1.970 1.00 0.00 N ATOM 293 CA THR A 24 -5.027 -5.281 3.077 1.00 0.00 C ATOM 294 C THR A 24 -3.712 -4.749 2.533 1.00 0.00 C ATOM 295 O THR A 24 -3.568 -4.588 1.349 1.00 0.00 O ATOM 296 CB THR A 24 -4.794 -6.682 3.649 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.155 -7.571 2.596 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.756 -6.995 4.792 1.00 0.00 C ATOM 0 H THR A 24 -5.637 -5.587 1.054 1.00 0.00 H new ATOM 0 HA THR A 24 -5.402 -4.618 3.857 1.00 0.00 H new ATOM 0 HB THR A 24 -3.769 -6.767 4.009 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.426 -7.617 1.942 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.558 -7.998 5.170 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.616 -6.271 5.594 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.782 -6.940 4.429 1.00 0.00 H new ATOM 306 N CYS A 25 -2.777 -4.492 3.410 1.00 0.00 N ATOM 307 CA CYS A 25 -1.460 -3.965 2.937 1.00 0.00 C ATOM 308 C CYS A 25 -0.417 -5.083 2.875 1.00 0.00 C ATOM 309 O CYS A 25 -0.062 -5.661 3.882 1.00 0.00 O ATOM 310 CB CYS A 25 -0.975 -2.883 3.898 1.00 0.00 C ATOM 311 SG CYS A 25 0.397 -1.848 3.335 1.00 0.00 S ATOM 0 H CYS A 25 -2.864 -4.621 4.418 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.591 -3.552 1.937 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.818 -2.232 4.131 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.677 -3.364 4.830 1.00 0.00 H new ATOM 316 N GLN A 26 0.052 -5.354 1.687 1.00 0.00 N ATOM 317 CA GLN A 26 1.083 -6.424 1.510 1.00 0.00 C ATOM 318 C GLN A 26 2.453 -5.808 1.204 1.00 0.00 C ATOM 319 O GLN A 26 2.667 -5.249 0.136 1.00 0.00 O ATOM 320 CB GLN A 26 0.658 -7.337 0.348 1.00 0.00 C ATOM 321 CG GLN A 26 -0.600 -8.113 0.749 1.00 0.00 C ATOM 322 CD GLN A 26 -1.762 -7.143 0.920 1.00 0.00 C ATOM 323 OE1 GLN A 26 -2.525 -7.227 1.863 1.00 0.00 O ATOM 324 NE2 GLN A 26 -1.933 -6.206 0.032 1.00 0.00 N ATOM 0 H GLN A 26 -0.233 -4.882 0.829 1.00 0.00 H new ATOM 0 HA GLN A 26 1.162 -7.000 2.432 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.464 -6.742 -0.545 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.463 -8.029 0.101 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.841 -8.855 -0.012 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.425 -8.655 1.678 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.295 -6.132 -0.761 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.705 -5.546 0.129 1.00 0.00 H new ATOM 333 N VAL A 27 3.352 -5.911 2.154 1.00 0.00 N ATOM 334 CA VAL A 27 4.712 -5.354 1.927 1.00 0.00 C ATOM 335 C VAL A 27 5.279 -5.930 0.640 1.00 0.00 C ATOM 336 O VAL A 27 5.337 -7.132 0.470 1.00 0.00 O ATOM 337 CB VAL A 27 5.620 -5.735 3.101 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.007 -5.117 2.884 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.023 -5.190 4.398 1.00 0.00 C ATOM 0 H VAL A 27 3.201 -6.351 3.062 1.00 0.00 H new ATOM 0 HA VAL A 27 4.657 -4.268 1.849 1.00 0.00 H new ATOM 0 HB VAL A 27 5.705 -6.820 3.164 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.659 -5.384 3.716 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.432 -5.495 1.954 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.917 -4.032 2.827 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.666 -5.459 5.236 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.945 -4.105 4.335 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.032 -5.617 4.550 1.00 0.00 H new ATOM 349 N LEU A 28 5.687 -5.069 -0.244 1.00 0.00 N ATOM 350 CA LEU A 28 6.223 -5.568 -1.533 1.00 0.00 C ATOM 351 C LEU A 28 7.752 -5.653 -1.418 1.00 0.00 C ATOM 352 O LEU A 28 8.343 -6.699 -1.610 1.00 0.00 O ATOM 353 CB LEU A 28 5.848 -4.547 -2.635 1.00 0.00 C ATOM 354 CG LEU A 28 5.706 -5.203 -4.030 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.695 -6.309 -4.258 1.00 0.00 C ATOM 356 CD2 LEU A 28 4.296 -5.728 -4.191 1.00 0.00 C ATOM 0 H LEU A 28 5.673 -4.055 -0.132 1.00 0.00 H new ATOM 0 HA LEU A 28 5.814 -6.549 -1.776 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.910 -4.059 -2.370 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.610 -3.769 -2.679 1.00 0.00 H new ATOM 0 HG LEU A 28 5.916 -4.437 -4.776 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.547 -6.730 -5.252 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.708 -5.914 -4.179 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.550 -7.087 -3.509 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.190 -6.191 -5.172 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.092 -6.468 -3.417 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.588 -4.904 -4.101 1.00 0.00 H new ATOM 368 N ASN A 29 8.348 -4.533 -1.098 1.00 0.00 N ATOM 369 CA ASN A 29 9.832 -4.476 -0.961 1.00 0.00 C ATOM 370 C ASN A 29 10.192 -3.178 -0.160 1.00 0.00 C ATOM 371 O ASN A 29 9.313 -2.382 0.106 1.00 0.00 O ATOM 372 CB ASN A 29 10.425 -4.493 -2.380 1.00 0.00 C ATOM 373 CG ASN A 29 9.893 -3.309 -3.180 1.00 0.00 C ATOM 374 OD1 ASN A 29 8.846 -3.489 -3.943 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 10.422 -2.217 -3.123 1.00 0.00 N flip ATOM 0 H ASN A 29 7.866 -3.651 -0.925 1.00 0.00 H new ATOM 0 HA ASN A 29 10.245 -5.323 -0.414 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.513 -4.449 -2.329 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.167 -5.426 -2.880 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.238 -2.076 -2.528 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.050 -1.441 -3.670 1.00 0.00 H new ATOM 382 N PRO A 30 11.464 -2.975 0.221 1.00 0.00 N ATOM 383 CA PRO A 30 11.832 -1.799 1.036 1.00 0.00 C ATOM 384 C PRO A 30 11.650 -0.471 0.293 1.00 0.00 C ATOM 385 O PRO A 30 12.305 0.506 0.601 1.00 0.00 O ATOM 386 CB PRO A 30 13.314 -2.012 1.391 1.00 0.00 C ATOM 387 CG PRO A 30 13.703 -3.428 0.873 1.00 0.00 C ATOM 388 CD PRO A 30 12.607 -3.852 -0.109 1.00 0.00 C ATOM 0 HA PRO A 30 11.186 -1.725 1.911 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.936 -1.247 0.927 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.468 -1.939 2.468 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.676 -3.407 0.382 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.778 -4.135 1.699 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.926 -3.719 -1.143 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.349 -4.904 0.012 1.00 0.00 H new ATOM 396 N TYR A 31 10.775 -0.457 -0.669 1.00 0.00 N ATOM 397 CA TYR A 31 10.537 0.803 -1.407 1.00 0.00 C ATOM 398 C TYR A 31 9.126 0.815 -1.985 1.00 0.00 C ATOM 399 O TYR A 31 8.803 1.642 -2.815 1.00 0.00 O ATOM 400 CB TYR A 31 11.549 0.890 -2.539 1.00 0.00 C ATOM 401 CG TYR A 31 12.939 1.099 -1.941 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.372 2.363 -1.597 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.779 0.025 -1.734 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.627 2.548 -1.055 1.00 0.00 C ATOM 405 CE2 TYR A 31 15.034 0.210 -1.193 1.00 0.00 C ATOM 406 CZ TYR A 31 15.467 1.474 -0.847 1.00 0.00 C ATOM 407 OH TYR A 31 16.721 1.659 -0.300 1.00 0.00 O ATOM 0 H TYR A 31 10.220 -1.257 -0.972 1.00 0.00 H new ATOM 0 HA TYR A 31 10.644 1.653 -0.732 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.528 -0.022 -3.135 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.298 1.714 -3.207 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.724 3.213 -1.753 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.451 -0.970 -1.998 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.955 3.543 -0.791 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.682 -0.640 -1.039 1.00 0.00 H new ATOM 0 HH TYR A 31 17.175 0.794 -0.224 1.00 0.00 H new ATOM 417 N TYR A 32 8.306 -0.098 -1.524 1.00 0.00 N ATOM 418 CA TYR A 32 6.919 -0.158 -2.054 1.00 0.00 C ATOM 419 C TYR A 32 6.096 -1.212 -1.306 1.00 0.00 C ATOM 420 O TYR A 32 6.584 -2.275 -0.997 1.00 0.00 O ATOM 421 CB TYR A 32 7.006 -0.554 -3.540 1.00 0.00 C ATOM 422 CG TYR A 32 5.618 -0.850 -4.141 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.522 -0.036 -3.890 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.452 -1.946 -4.960 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.292 -0.330 -4.448 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.223 -2.235 -5.513 1.00 0.00 C ATOM 427 CZ TYR A 32 3.134 -1.431 -5.262 1.00 0.00 C ATOM 428 OH TYR A 32 1.907 -1.720 -5.823 1.00 0.00 O ATOM 0 H TYR A 32 8.537 -0.793 -0.814 1.00 0.00 H new ATOM 0 HA TYR A 32 6.435 0.810 -1.926 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.480 0.250 -4.102 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.641 -1.434 -3.644 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.631 0.831 -3.256 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.296 -2.586 -5.171 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.446 0.310 -4.244 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.113 -3.101 -6.149 1.00 0.00 H new ATOM 0 HH TYR A 32 1.980 -2.531 -6.368 1.00 0.00 H new ATOM 438 N SER A 33 4.882 -0.870 -0.994 1.00 0.00 N ATOM 439 CA SER A 33 3.984 -1.849 -0.334 1.00 0.00 C ATOM 440 C SER A 33 2.628 -1.751 -0.995 1.00 0.00 C ATOM 441 O SER A 33 1.946 -0.737 -0.876 1.00 0.00 O ATOM 442 CB SER A 33 3.842 -1.539 1.123 1.00 0.00 C ATOM 443 OG SER A 33 5.175 -1.390 1.586 1.00 0.00 O ATOM 0 H SER A 33 4.472 0.048 -1.168 1.00 0.00 H new ATOM 0 HA SER A 33 4.400 -2.852 -0.432 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.263 -0.629 1.281 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.326 -2.341 1.651 1.00 0.00 H new ATOM 0 HG SER A 33 5.167 -1.182 2.544 1.00 0.00 H new ATOM 449 N GLN A 34 2.253 -2.807 -1.652 1.00 0.00 N ATOM 450 CA GLN A 34 0.957 -2.789 -2.413 1.00 0.00 C ATOM 451 C GLN A 34 -0.246 -3.169 -1.545 1.00 0.00 C ATOM 452 O GLN A 34 -0.099 -3.684 -0.455 1.00 0.00 O ATOM 453 CB GLN A 34 1.080 -3.785 -3.568 1.00 0.00 C ATOM 454 CG GLN A 34 -0.179 -3.735 -4.435 1.00 0.00 C ATOM 455 CD GLN A 34 0.108 -4.408 -5.775 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.654 -5.494 -5.831 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.243 -3.804 -6.878 1.00 0.00 N ATOM 0 H GLN A 34 2.776 -3.681 -1.701 1.00 0.00 H new ATOM 0 HA GLN A 34 0.782 -1.773 -2.768 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.957 -3.549 -4.171 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.223 -4.792 -3.177 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.003 -4.239 -3.930 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.486 -2.701 -4.592 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.701 -2.894 -6.837 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.059 -4.243 -7.780 1.00 0.00 H new ATOM 466 N CYS A 35 -1.424 -2.886 -2.070 1.00 0.00 N ATOM 467 CA CYS A 35 -2.679 -3.223 -1.336 1.00 0.00 C ATOM 468 C CYS A 35 -3.447 -4.314 -2.098 1.00 0.00 C ATOM 469 O CYS A 35 -3.689 -4.184 -3.284 1.00 0.00 O ATOM 470 CB CYS A 35 -3.557 -1.970 -1.245 1.00 0.00 C ATOM 471 SG CYS A 35 -3.043 -0.664 -0.100 1.00 0.00 S ATOM 0 H CYS A 35 -1.562 -2.436 -2.975 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.430 -3.581 -0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.625 -1.535 -2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.563 -2.284 -0.966 1.00 0.00 H new ATOM 476 N LEU A 36 -3.813 -5.371 -1.411 1.00 0.00 N ATOM 477 CA LEU A 36 -4.553 -6.479 -2.102 1.00 0.00 C ATOM 478 C LEU A 36 -5.581 -7.103 -1.161 1.00 0.00 C ATOM 479 O LEU A 36 -5.376 -6.969 0.031 1.00 0.00 O ATOM 480 CB LEU A 36 -3.557 -7.573 -2.525 1.00 0.00 C ATOM 481 CG LEU A 36 -2.639 -7.056 -3.650 1.00 0.00 C ATOM 482 CD1 LEU A 36 -1.557 -8.103 -3.920 1.00 0.00 C ATOM 483 CD2 LEU A 36 -3.457 -6.814 -4.936 1.00 0.00 C ATOM 484 OXT LEU A 36 -6.511 -7.689 -1.690 1.00 0.00 O ATOM 0 H LEU A 36 -3.635 -5.515 -0.417 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.060 -6.065 -2.973 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.957 -7.878 -1.668 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -4.099 -8.455 -2.865 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.183 -6.114 -3.345 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.900 -7.750 -4.715 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.975 -8.267 -3.013 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.025 -9.039 -4.225 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.798 -6.449 -5.723 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.920 -7.748 -5.254 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.233 -6.074 -4.740 1.00 0.00 H new TER 496 LEU A 36