USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 226 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 -104:sc= -0.296! USER MOD Set 1.2: A 34 GLN : amide:sc= -2.1! C(o=-2.4!,f=-9.1!) USER MOD Set 2.1: A 4 HIS : no HD1:sc= -10.1! C(o=-10!,f=-8.5!) USER MOD Set 2.2: A 5 TYR OH : rot 180:sc= -0.0101 USER MOD Single : A 2 GLN : amide:sc= -0.119 K(o=-0.12,f=-1) USER MOD Single : A 3 SER OG : rot 180:sc= -0.0239 USER MOD Single : A 7 GLN : amide:sc= -0.148 K(o=-0.15,f=-0.86) USER MOD Single : A 13 TYR OH : rot 86:sc= 0.425 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0079 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 65:sc= 1.05 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.357 K(o=-0.36,f=-1.2!) USER MOD Single : A 29 ASN : amide:sc= -5.92! K(o=-5.9!,f=-2) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 170:sc= -0.199 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -6.891 4.428 0.019 1.00 0.00 N ATOM 18 CA GLN A 2 -6.170 3.962 -1.193 1.00 0.00 C ATOM 19 C GLN A 2 -7.088 3.025 -1.974 1.00 0.00 C ATOM 20 O GLN A 2 -8.276 2.983 -1.722 1.00 0.00 O ATOM 21 CB GLN A 2 -4.895 3.219 -0.769 1.00 0.00 C ATOM 22 CG GLN A 2 -3.704 3.772 -1.558 1.00 0.00 C ATOM 23 CD GLN A 2 -3.380 5.183 -1.057 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.439 5.464 0.123 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.036 6.097 -1.922 1.00 0.00 N ATOM 0 HA GLN A 2 -5.893 4.809 -1.820 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.727 3.342 0.301 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.004 2.150 -0.953 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.838 3.122 -1.436 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.937 3.796 -2.623 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.985 5.867 -2.914 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.818 7.042 -1.606 1.00 0.00 H new ATOM 34 N SER A 3 -6.533 2.302 -2.904 1.00 0.00 N ATOM 35 CA SER A 3 -7.382 1.362 -3.703 1.00 0.00 C ATOM 36 C SER A 3 -6.695 0.016 -3.873 1.00 0.00 C ATOM 37 O SER A 3 -5.544 -0.150 -3.524 1.00 0.00 O ATOM 38 CB SER A 3 -7.637 1.963 -5.064 1.00 0.00 C ATOM 39 OG SER A 3 -8.129 3.266 -4.787 1.00 0.00 O ATOM 0 H SER A 3 -5.543 2.316 -3.147 1.00 0.00 H new ATOM 0 HA SER A 3 -8.321 1.206 -3.172 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.725 2.001 -5.659 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.362 1.376 -5.628 1.00 0.00 H new ATOM 0 HG SER A 3 -8.320 3.729 -5.629 1.00 0.00 H new ATOM 45 N HIS A 4 -7.423 -0.925 -4.406 1.00 0.00 N ATOM 46 CA HIS A 4 -6.832 -2.270 -4.614 1.00 0.00 C ATOM 47 C HIS A 4 -5.583 -2.100 -5.487 1.00 0.00 C ATOM 48 O HIS A 4 -5.523 -1.200 -6.298 1.00 0.00 O ATOM 49 CB HIS A 4 -7.873 -3.152 -5.323 1.00 0.00 C ATOM 50 CG HIS A 4 -7.421 -4.622 -5.361 1.00 0.00 C ATOM 51 ND1 HIS A 4 -7.968 -5.509 -6.060 1.00 0.00 N ATOM 52 CD2 HIS A 4 -6.437 -5.287 -4.639 1.00 0.00 C ATOM 53 CE1 HIS A 4 -7.443 -6.650 -5.856 1.00 0.00 C ATOM 54 NE2 HIS A 4 -6.458 -6.602 -4.965 1.00 0.00 N ATOM 0 H HIS A 4 -8.393 -0.820 -4.703 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.556 -2.740 -3.670 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.830 -3.076 -4.807 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.029 -2.790 -6.339 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.763 -4.828 -3.931 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.762 -7.555 -6.351 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.870 -7.359 -4.617 1.00 0.00 H new ATOM 62 N TYR A 5 -4.612 -2.946 -5.308 1.00 0.00 N ATOM 63 CA TYR A 5 -3.366 -2.789 -6.107 1.00 0.00 C ATOM 64 C TYR A 5 -2.832 -1.360 -5.935 1.00 0.00 C ATOM 65 O TYR A 5 -2.158 -0.842 -6.803 1.00 0.00 O ATOM 66 CB TYR A 5 -3.646 -3.025 -7.594 1.00 0.00 C ATOM 67 CG TYR A 5 -4.388 -4.337 -7.804 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.712 -5.529 -7.728 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.738 -4.347 -8.081 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.371 -6.725 -7.922 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.402 -5.540 -8.278 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.722 -6.739 -8.201 1.00 0.00 C ATOM 73 OH TYR A 5 -6.384 -7.934 -8.408 1.00 0.00 O ATOM 0 H TYR A 5 -4.623 -3.729 -4.654 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.636 -3.518 -5.757 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.237 -2.200 -7.992 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.707 -3.041 -8.147 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.653 -5.531 -7.514 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.280 -3.415 -8.144 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.827 -7.655 -7.855 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.460 -5.536 -8.494 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.330 -7.756 -8.591 1.00 0.00 H new ATOM 83 N GLY A 6 -3.151 -0.755 -4.810 1.00 0.00 N ATOM 84 CA GLY A 6 -2.698 0.645 -4.562 1.00 0.00 C ATOM 85 C GLY A 6 -1.515 0.698 -3.578 1.00 0.00 C ATOM 86 O GLY A 6 -1.394 -0.135 -2.703 1.00 0.00 O ATOM 0 H GLY A 6 -3.703 -1.172 -4.060 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.406 1.105 -5.506 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.527 1.230 -4.165 1.00 0.00 H new ATOM 90 N GLN A 7 -0.678 1.691 -3.746 1.00 0.00 N ATOM 91 CA GLN A 7 0.500 1.825 -2.835 1.00 0.00 C ATOM 92 C GLN A 7 0.076 2.389 -1.476 1.00 0.00 C ATOM 93 O GLN A 7 -0.411 3.498 -1.394 1.00 0.00 O ATOM 94 CB GLN A 7 1.515 2.775 -3.464 1.00 0.00 C ATOM 95 CG GLN A 7 2.671 2.969 -2.481 1.00 0.00 C ATOM 96 CD GLN A 7 3.869 3.576 -3.211 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.724 4.274 -4.196 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.066 3.335 -2.760 1.00 0.00 N ATOM 0 H GLN A 7 -0.758 2.408 -4.467 1.00 0.00 H new ATOM 0 HA GLN A 7 0.938 0.838 -2.688 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.883 2.367 -4.406 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.047 3.733 -3.692 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.362 3.621 -1.664 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.949 2.013 -2.038 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.192 2.750 -1.934 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.878 3.731 -3.233 1.00 0.00 H new ATOM 107 N CYS A 8 0.270 1.612 -0.437 1.00 0.00 N ATOM 108 CA CYS A 8 -0.102 2.085 0.912 1.00 0.00 C ATOM 109 C CYS A 8 1.141 2.451 1.719 1.00 0.00 C ATOM 110 O CYS A 8 1.072 3.251 2.630 1.00 0.00 O ATOM 111 CB CYS A 8 -0.835 0.965 1.635 1.00 0.00 C ATOM 112 SG CYS A 8 -0.271 -0.732 1.357 1.00 0.00 S ATOM 0 H CYS A 8 0.670 0.674 -0.476 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.734 2.968 0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.780 1.165 2.705 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.887 1.018 1.355 1.00 0.00 H new ATOM 117 N GLY A 9 2.257 1.863 1.377 1.00 0.00 N ATOM 118 CA GLY A 9 3.491 2.173 2.149 1.00 0.00 C ATOM 119 C GLY A 9 4.762 1.992 1.309 1.00 0.00 C ATOM 120 O GLY A 9 4.735 2.082 0.096 1.00 0.00 O ATOM 0 H GLY A 9 2.366 1.196 0.613 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.441 3.199 2.513 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.541 1.526 3.025 1.00 0.00 H new ATOM 124 N GLY A 10 5.845 1.724 1.986 1.00 0.00 N ATOM 125 CA GLY A 10 7.135 1.552 1.281 1.00 0.00 C ATOM 126 C GLY A 10 7.996 2.808 1.447 1.00 0.00 C ATOM 127 O GLY A 10 7.480 3.896 1.607 1.00 0.00 O ATOM 0 H GLY A 10 5.887 1.618 3.000 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.663 0.685 1.678 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.957 1.360 0.223 1.00 0.00 H new ATOM 131 N ILE A 11 9.285 2.638 1.410 1.00 0.00 N ATOM 132 CA ILE A 11 10.173 3.822 1.567 1.00 0.00 C ATOM 133 C ILE A 11 9.927 4.813 0.429 1.00 0.00 C ATOM 134 O ILE A 11 9.509 4.437 -0.646 1.00 0.00 O ATOM 135 CB ILE A 11 11.632 3.355 1.552 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.788 2.204 2.548 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.554 4.505 1.979 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.242 1.745 2.551 1.00 0.00 C ATOM 0 H ILE A 11 9.759 1.744 1.280 1.00 0.00 H new ATOM 0 HA ILE A 11 9.959 4.320 2.513 1.00 0.00 H new ATOM 0 HB ILE A 11 11.899 3.031 0.546 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.493 2.527 3.546 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.133 1.377 2.274 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.590 4.165 1.966 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.437 5.340 1.289 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.291 4.828 2.986 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.363 0.924 3.258 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.519 1.407 1.552 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.885 2.575 2.845 1.00 0.00 H new ATOM 150 N GLY A 12 10.192 6.057 0.694 1.00 0.00 N ATOM 151 CA GLY A 12 9.965 7.088 -0.348 1.00 0.00 C ATOM 152 C GLY A 12 8.475 7.461 -0.432 1.00 0.00 C ATOM 153 O GLY A 12 8.105 8.418 -1.084 1.00 0.00 O ATOM 0 H GLY A 12 10.554 6.403 1.582 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.555 7.976 -0.122 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.307 6.716 -1.314 1.00 0.00 H new ATOM 157 N TYR A 13 7.656 6.692 0.235 1.00 0.00 N ATOM 158 CA TYR A 13 6.192 6.972 0.212 1.00 0.00 C ATOM 159 C TYR A 13 5.811 7.945 1.331 1.00 0.00 C ATOM 160 O TYR A 13 6.257 7.808 2.456 1.00 0.00 O ATOM 161 CB TYR A 13 5.441 5.655 0.421 1.00 0.00 C ATOM 162 CG TYR A 13 3.949 5.851 0.125 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.517 6.129 -1.156 1.00 0.00 C ATOM 164 CD2 TYR A 13 3.012 5.749 1.136 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.172 6.299 -1.422 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.673 5.919 0.870 1.00 0.00 C ATOM 167 CZ TYR A 13 1.239 6.193 -0.410 1.00 0.00 C ATOM 168 OH TYR A 13 -0.111 6.351 -0.674 1.00 0.00 O ATOM 0 H TYR A 13 7.937 5.885 0.793 1.00 0.00 H new ATOM 0 HA TYR A 13 5.929 7.420 -0.746 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.852 4.885 -0.232 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.575 5.309 1.446 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.236 6.214 -1.957 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.334 5.534 2.144 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.848 6.516 -2.429 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.954 5.837 1.672 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.492 5.493 -0.956 1.00 0.00 H new ATOM 178 N SER A 14 4.995 8.908 0.994 1.00 0.00 N ATOM 179 CA SER A 14 4.550 9.899 2.017 1.00 0.00 C ATOM 180 C SER A 14 3.041 10.104 1.911 1.00 0.00 C ATOM 181 O SER A 14 2.554 11.214 2.005 1.00 0.00 O ATOM 182 CB SER A 14 5.264 11.231 1.775 1.00 0.00 C ATOM 183 OG SER A 14 5.205 11.409 0.368 1.00 0.00 O ATOM 0 H SER A 14 4.618 9.051 0.057 1.00 0.00 H new ATOM 0 HA SER A 14 4.794 9.528 3.012 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.770 12.048 2.301 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.294 11.200 2.129 1.00 0.00 H new ATOM 0 HG SER A 14 5.644 12.251 0.126 1.00 0.00 H new ATOM 189 N GLY A 15 2.338 9.011 1.712 1.00 0.00 N ATOM 190 CA GLY A 15 0.858 9.078 1.592 1.00 0.00 C ATOM 191 C GLY A 15 0.189 8.184 2.651 1.00 0.00 C ATOM 192 O GLY A 15 0.855 7.460 3.367 1.00 0.00 O ATOM 0 H GLY A 15 2.735 8.075 1.628 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.524 10.108 1.714 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.554 8.760 0.595 1.00 0.00 H new ATOM 196 N PRO A 16 -1.123 8.259 2.729 1.00 0.00 N ATOM 197 CA PRO A 16 -1.875 7.451 3.684 1.00 0.00 C ATOM 198 C PRO A 16 -1.605 5.973 3.445 1.00 0.00 C ATOM 199 O PRO A 16 -1.224 5.586 2.361 1.00 0.00 O ATOM 200 CB PRO A 16 -3.350 7.770 3.416 1.00 0.00 C ATOM 201 CG PRO A 16 -3.392 8.813 2.269 1.00 0.00 C ATOM 202 CD PRO A 16 -1.935 9.134 1.877 1.00 0.00 C ATOM 0 HA PRO A 16 -1.593 7.670 4.714 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.894 6.868 3.136 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.827 8.165 4.313 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.941 8.419 1.413 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.910 9.716 2.592 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.756 8.936 0.820 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.700 10.184 2.049 1.00 0.00 H new ATOM 210 N THR A 17 -1.837 5.177 4.448 1.00 0.00 N ATOM 211 CA THR A 17 -1.555 3.713 4.306 1.00 0.00 C ATOM 212 C THR A 17 -2.766 2.857 4.685 1.00 0.00 C ATOM 213 O THR A 17 -2.610 1.743 5.143 1.00 0.00 O ATOM 214 CB THR A 17 -0.374 3.354 5.217 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.926 3.310 6.530 1.00 0.00 O ATOM 216 CG2 THR A 17 0.667 4.473 5.249 1.00 0.00 C ATOM 0 H THR A 17 -2.206 5.467 5.354 1.00 0.00 H new ATOM 0 HA THR A 17 -1.321 3.507 3.261 1.00 0.00 H new ATOM 0 HB THR A 17 0.095 2.432 4.873 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.223 3.082 7.173 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.490 4.186 5.904 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.047 4.645 4.242 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.207 5.387 5.624 1.00 0.00 H new ATOM 224 N VAL A 18 -3.946 3.391 4.492 1.00 0.00 N ATOM 225 CA VAL A 18 -5.170 2.597 4.805 1.00 0.00 C ATOM 226 C VAL A 18 -5.800 2.109 3.500 1.00 0.00 C ATOM 227 O VAL A 18 -6.350 2.885 2.744 1.00 0.00 O ATOM 228 CB VAL A 18 -6.172 3.466 5.555 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.198 2.555 6.231 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.440 4.281 6.622 1.00 0.00 C ATOM 0 H VAL A 18 -4.113 4.332 4.135 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.898 1.744 5.427 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.670 4.144 4.862 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.923 3.163 6.773 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.713 1.963 5.475 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.690 1.889 6.928 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.156 4.903 7.159 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.949 3.606 7.322 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.693 4.916 6.146 1.00 0.00 H new ATOM 240 N CYS A 19 -5.709 0.835 3.266 1.00 0.00 N ATOM 241 CA CYS A 19 -6.274 0.282 2.003 1.00 0.00 C ATOM 242 C CYS A 19 -7.800 0.309 2.026 1.00 0.00 C ATOM 243 O CYS A 19 -8.409 0.338 3.075 1.00 0.00 O ATOM 244 CB CYS A 19 -5.795 -1.141 1.833 1.00 0.00 C ATOM 245 SG CYS A 19 -4.010 -1.430 1.917 1.00 0.00 S ATOM 0 H CYS A 19 -5.272 0.154 3.887 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.936 0.897 1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.272 -1.752 2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.151 -1.504 0.869 1.00 0.00 H new ATOM 250 N ALA A 20 -8.384 0.301 0.858 1.00 0.00 N ATOM 251 CA ALA A 20 -9.868 0.330 0.779 1.00 0.00 C ATOM 252 C ALA A 20 -10.473 -0.809 1.598 1.00 0.00 C ATOM 253 O ALA A 20 -9.775 -1.697 2.042 1.00 0.00 O ATOM 254 CB ALA A 20 -10.284 0.179 -0.687 1.00 0.00 C ATOM 0 H ALA A 20 -7.899 0.276 -0.039 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.230 1.276 1.182 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.371 0.198 -0.761 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.866 1.000 -1.270 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.911 -0.769 -1.075 1.00 0.00 H new ATOM 260 N SER A 21 -11.764 -0.757 1.776 1.00 0.00 N ATOM 261 CA SER A 21 -12.443 -1.823 2.568 1.00 0.00 C ATOM 262 C SER A 21 -12.308 -3.186 1.880 1.00 0.00 C ATOM 263 O SER A 21 -12.348 -3.281 0.669 1.00 0.00 O ATOM 264 CB SER A 21 -13.922 -1.468 2.695 1.00 0.00 C ATOM 265 OG SER A 21 -13.948 -0.405 3.636 1.00 0.00 O ATOM 0 H SER A 21 -12.376 -0.028 1.410 1.00 0.00 H new ATOM 0 HA SER A 21 -11.976 -1.887 3.551 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.341 -1.161 1.737 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.507 -2.320 3.041 1.00 0.00 H new ATOM 0 HG SER A 21 -14.873 -0.114 3.775 1.00 0.00 H new ATOM 271 N GLY A 22 -12.151 -4.214 2.674 1.00 0.00 N ATOM 272 CA GLY A 22 -12.020 -5.575 2.098 1.00 0.00 C ATOM 273 C GLY A 22 -10.568 -5.874 1.687 1.00 0.00 C ATOM 274 O GLY A 22 -10.209 -7.013 1.460 1.00 0.00 O ATOM 0 H GLY A 22 -12.109 -4.165 3.692 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.353 -6.314 2.827 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.672 -5.668 1.230 1.00 0.00 H new ATOM 278 N THR A 23 -9.776 -4.838 1.603 1.00 0.00 N ATOM 279 CA THR A 23 -8.344 -5.018 1.210 1.00 0.00 C ATOM 280 C THR A 23 -7.419 -4.697 2.380 1.00 0.00 C ATOM 281 O THR A 23 -7.843 -4.171 3.391 1.00 0.00 O ATOM 282 CB THR A 23 -8.031 -4.069 0.053 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.969 -3.008 0.188 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.340 -4.713 -1.291 1.00 0.00 C ATOM 0 H THR A 23 -10.057 -3.875 1.789 1.00 0.00 H new ATOM 0 HA THR A 23 -8.185 -6.055 0.913 1.00 0.00 H new ATOM 0 HB THR A 23 -6.982 -3.776 0.084 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.801 -2.528 1.025 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.106 -4.012 -2.093 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.738 -5.614 -1.410 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.397 -4.975 -1.335 1.00 0.00 H new ATOM 292 N THR A 24 -6.173 -5.028 2.215 1.00 0.00 N ATOM 293 CA THR A 24 -5.183 -4.754 3.292 1.00 0.00 C ATOM 294 C THR A 24 -3.876 -4.282 2.675 1.00 0.00 C ATOM 295 O THR A 24 -3.726 -4.298 1.475 1.00 0.00 O ATOM 296 CB THR A 24 -4.927 -6.040 4.080 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.221 -7.093 3.167 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.921 -6.199 5.220 1.00 0.00 C ATOM 0 H THR A 24 -5.795 -5.477 1.381 1.00 0.00 H new ATOM 0 HA THR A 24 -5.574 -3.983 3.956 1.00 0.00 H new ATOM 0 HB THR A 24 -3.913 -6.037 4.481 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.076 -7.957 3.606 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.711 -7.123 5.760 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.832 -5.353 5.901 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.933 -6.236 4.818 1.00 0.00 H new ATOM 306 N CYS A 25 -2.955 -3.874 3.500 1.00 0.00 N ATOM 307 CA CYS A 25 -1.649 -3.402 2.950 1.00 0.00 C ATOM 308 C CYS A 25 -0.644 -4.558 2.901 1.00 0.00 C ATOM 309 O CYS A 25 -0.618 -5.398 3.778 1.00 0.00 O ATOM 310 CB CYS A 25 -1.095 -2.287 3.833 1.00 0.00 C ATOM 311 SG CYS A 25 0.321 -1.353 3.191 1.00 0.00 S ATOM 0 H CYS A 25 -3.043 -3.845 4.516 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.808 -3.027 1.939 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.902 -1.582 4.035 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.807 -2.724 4.789 1.00 0.00 H new ATOM 316 N GLN A 26 0.161 -4.575 1.870 1.00 0.00 N ATOM 317 CA GLN A 26 1.168 -5.670 1.739 1.00 0.00 C ATOM 318 C GLN A 26 2.506 -5.124 1.237 1.00 0.00 C ATOM 319 O GLN A 26 2.575 -4.496 0.198 1.00 0.00 O ATOM 320 CB GLN A 26 0.646 -6.701 0.730 1.00 0.00 C ATOM 321 CG GLN A 26 -0.621 -7.375 1.282 1.00 0.00 C ATOM 322 CD GLN A 26 -0.614 -8.865 0.916 1.00 0.00 C ATOM 323 OE1 GLN A 26 0.416 -9.512 0.905 1.00 0.00 O ATOM 324 NE2 GLN A 26 -1.743 -9.447 0.614 1.00 0.00 N ATOM 0 H GLN A 26 0.165 -3.885 1.119 1.00 0.00 H new ATOM 0 HA GLN A 26 1.320 -6.125 2.717 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.426 -6.214 -0.220 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.412 -7.451 0.534 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.666 -7.257 2.365 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.509 -6.894 0.872 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.611 -8.911 0.621 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.757 -10.438 0.371 1.00 0.00 H new ATOM 333 N VAL A 27 3.545 -5.374 1.990 1.00 0.00 N ATOM 334 CA VAL A 27 4.890 -4.892 1.569 1.00 0.00 C ATOM 335 C VAL A 27 5.389 -5.710 0.378 1.00 0.00 C ATOM 336 O VAL A 27 5.337 -6.924 0.402 1.00 0.00 O ATOM 337 CB VAL A 27 5.866 -5.071 2.736 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.299 -5.097 2.193 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.718 -3.899 3.707 1.00 0.00 C ATOM 0 H VAL A 27 3.520 -5.887 2.871 1.00 0.00 H new ATOM 0 HA VAL A 27 4.825 -3.842 1.283 1.00 0.00 H new ATOM 0 HB VAL A 27 5.649 -6.005 3.255 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.999 -5.224 3.019 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.408 -5.926 1.494 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.511 -4.159 1.679 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.412 -4.025 4.538 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.939 -2.966 3.188 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.697 -3.869 4.088 1.00 0.00 H new ATOM 349 N LEU A 28 5.861 -5.040 -0.646 1.00 0.00 N ATOM 350 CA LEU A 28 6.373 -5.801 -1.823 1.00 0.00 C ATOM 351 C LEU A 28 7.891 -5.930 -1.659 1.00 0.00 C ATOM 352 O LEU A 28 8.444 -7.013 -1.638 1.00 0.00 O ATOM 353 CB LEU A 28 6.092 -5.021 -3.121 1.00 0.00 C ATOM 354 CG LEU A 28 5.961 -6.023 -4.298 1.00 0.00 C ATOM 355 CD1 LEU A 28 4.547 -6.616 -4.299 1.00 0.00 C ATOM 356 CD2 LEU A 28 6.154 -5.320 -5.646 1.00 0.00 C ATOM 0 H LEU A 28 5.913 -4.024 -0.716 1.00 0.00 H new ATOM 0 HA LEU A 28 5.887 -6.775 -1.878 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.176 -4.439 -3.019 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.898 -4.314 -3.317 1.00 0.00 H new ATOM 0 HG LEU A 28 6.723 -6.791 -4.168 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.449 -7.321 -5.124 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.369 -7.133 -3.356 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.817 -5.815 -4.417 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.057 -6.047 -6.453 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.397 -4.544 -5.763 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.145 -4.868 -5.682 1.00 0.00 H new ATOM 368 N ASN A 29 8.515 -4.793 -1.548 1.00 0.00 N ATOM 369 CA ASN A 29 9.988 -4.741 -1.344 1.00 0.00 C ATOM 370 C ASN A 29 10.267 -3.558 -0.379 1.00 0.00 C ATOM 371 O ASN A 29 9.351 -2.827 -0.058 1.00 0.00 O ATOM 372 CB ASN A 29 10.674 -4.523 -2.701 1.00 0.00 C ATOM 373 CG ASN A 29 10.022 -5.418 -3.762 1.00 0.00 C ATOM 374 OD1 ASN A 29 10.507 -6.491 -4.060 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.932 -5.025 -4.360 1.00 0.00 N ATOM 0 H ASN A 29 8.059 -3.882 -1.591 1.00 0.00 H new ATOM 0 HA ASN A 29 10.375 -5.667 -0.919 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.594 -3.477 -2.995 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.737 -4.751 -2.622 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.497 -5.616 -5.068 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.514 -4.126 -4.119 1.00 0.00 H new ATOM 382 N PRO A 30 11.502 -3.366 0.076 1.00 0.00 N ATOM 383 CA PRO A 30 11.784 -2.269 1.009 1.00 0.00 C ATOM 384 C PRO A 30 11.677 -0.912 0.312 1.00 0.00 C ATOM 385 O PRO A 30 12.292 0.048 0.724 1.00 0.00 O ATOM 386 CB PRO A 30 13.231 -2.507 1.476 1.00 0.00 C ATOM 387 CG PRO A 30 13.698 -3.846 0.832 1.00 0.00 C ATOM 388 CD PRO A 30 12.677 -4.187 -0.265 1.00 0.00 C ATOM 0 HA PRO A 30 11.073 -2.253 1.835 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.877 -1.684 1.168 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.282 -2.563 2.563 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.699 -3.745 0.412 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.744 -4.639 1.578 1.00 0.00 H new ATOM 0 HD2 PRO A 30 13.060 -3.944 -1.256 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.434 -5.250 -0.268 1.00 0.00 H new ATOM 396 N TYR A 31 10.907 -0.867 -0.741 1.00 0.00 N ATOM 397 CA TYR A 31 10.747 0.402 -1.470 1.00 0.00 C ATOM 398 C TYR A 31 9.378 0.446 -2.164 1.00 0.00 C ATOM 399 O TYR A 31 9.181 1.198 -3.099 1.00 0.00 O ATOM 400 CB TYR A 31 11.848 0.467 -2.519 1.00 0.00 C ATOM 401 CG TYR A 31 13.205 0.275 -1.829 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.840 1.337 -1.218 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.809 -0.967 -1.808 1.00 0.00 C ATOM 404 CE1 TYR A 31 15.060 1.162 -0.597 1.00 0.00 C ATOM 405 CE2 TYR A 31 15.031 -1.140 -1.186 1.00 0.00 C ATOM 406 CZ TYR A 31 15.664 -0.078 -0.576 1.00 0.00 C ATOM 407 OH TYR A 31 16.884 -0.254 0.047 1.00 0.00 O ATOM 0 H TYR A 31 10.387 -1.658 -1.120 1.00 0.00 H new ATOM 0 HA TYR A 31 10.810 1.245 -0.782 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.696 -0.305 -3.273 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.820 1.427 -3.035 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.378 2.313 -1.226 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.323 -1.808 -2.281 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.546 2.003 -0.124 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.494 -2.116 -1.178 1.00 0.00 H new ATOM 0 HH TYR A 31 17.161 -1.191 -0.034 1.00 0.00 H new ATOM 417 N TYR A 32 8.456 -0.362 -1.687 1.00 0.00 N ATOM 418 CA TYR A 32 7.104 -0.385 -2.325 1.00 0.00 C ATOM 419 C TYR A 32 6.137 -1.298 -1.569 1.00 0.00 C ATOM 420 O TYR A 32 6.439 -2.455 -1.344 1.00 0.00 O ATOM 421 CB TYR A 32 7.254 -0.961 -3.729 1.00 0.00 C ATOM 422 CG TYR A 32 5.907 -0.925 -4.446 1.00 0.00 C ATOM 423 CD1 TYR A 32 5.289 0.264 -4.763 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.302 -2.088 -4.780 1.00 0.00 C ATOM 425 CE1 TYR A 32 4.067 0.255 -5.411 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.115 -2.120 -5.401 1.00 0.00 C ATOM 427 CZ TYR A 32 3.468 -0.947 -5.736 1.00 0.00 C ATOM 428 OH TYR A 32 2.258 -0.971 -6.393 1.00 0.00 O ATOM 0 H TYR A 32 8.581 -0.995 -0.897 1.00 0.00 H new ATOM 0 HA TYR A 32 6.711 0.632 -2.325 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.991 -0.388 -4.291 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.621 -1.986 -3.675 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.758 1.202 -4.506 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.791 -3.020 -4.539 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.582 1.186 -5.663 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.661 -3.070 -5.641 1.00 0.00 H new ATOM 0 HH TYR A 32 1.546 -1.198 -5.759 1.00 0.00 H new ATOM 438 N SER A 33 4.995 -0.767 -1.185 1.00 0.00 N ATOM 439 CA SER A 33 3.983 -1.629 -0.499 1.00 0.00 C ATOM 440 C SER A 33 2.620 -1.446 -1.139 1.00 0.00 C ATOM 441 O SER A 33 2.023 -0.390 -1.051 1.00 0.00 O ATOM 442 CB SER A 33 3.878 -1.268 0.960 1.00 0.00 C ATOM 443 OG SER A 33 5.204 -1.393 1.454 1.00 0.00 O ATOM 0 H SER A 33 4.727 0.208 -1.315 1.00 0.00 H new ATOM 0 HA SER A 33 4.306 -2.666 -0.596 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.499 -0.254 1.092 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.194 -1.935 1.486 1.00 0.00 H new ATOM 0 HG SER A 33 5.252 -1.021 2.359 1.00 0.00 H new ATOM 449 N GLN A 34 2.153 -2.491 -1.750 1.00 0.00 N ATOM 450 CA GLN A 34 0.834 -2.426 -2.437 1.00 0.00 C ATOM 451 C GLN A 34 -0.277 -3.073 -1.604 1.00 0.00 C ATOM 452 O GLN A 34 -0.019 -3.870 -0.724 1.00 0.00 O ATOM 453 CB GLN A 34 0.965 -3.173 -3.757 1.00 0.00 C ATOM 454 CG GLN A 34 -0.361 -3.107 -4.512 1.00 0.00 C ATOM 455 CD GLN A 34 -0.091 -3.048 -6.018 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.167 -2.001 -6.572 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.157 -4.146 -6.716 1.00 0.00 N ATOM 0 H GLN A 34 2.627 -3.392 -1.806 1.00 0.00 H new ATOM 0 HA GLN A 34 0.564 -1.381 -2.588 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.761 -2.734 -4.359 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.240 -4.212 -3.574 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.970 -3.980 -4.275 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.926 -2.229 -4.199 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.374 -5.030 -6.256 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.008 -4.121 -7.722 1.00 0.00 H new ATOM 466 N CYS A 35 -1.503 -2.708 -1.908 1.00 0.00 N ATOM 467 CA CYS A 35 -2.656 -3.292 -1.164 1.00 0.00 C ATOM 468 C CYS A 35 -3.249 -4.455 -1.949 1.00 0.00 C ATOM 469 O CYS A 35 -3.573 -4.310 -3.104 1.00 0.00 O ATOM 470 CB CYS A 35 -3.725 -2.216 -0.981 1.00 0.00 C ATOM 471 SG CYS A 35 -3.332 -0.836 0.112 1.00 0.00 S ATOM 0 H CYS A 35 -1.749 -2.036 -2.635 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.313 -3.652 -0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.966 -1.810 -1.963 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.627 -2.698 -0.605 1.00 0.00 H new ATOM 476 N LEU A 36 -3.405 -5.578 -1.293 1.00 0.00 N ATOM 477 CA LEU A 36 -3.949 -6.778 -1.998 1.00 0.00 C ATOM 478 C LEU A 36 -4.921 -7.529 -1.085 1.00 0.00 C ATOM 479 O LEU A 36 -5.568 -8.424 -1.602 1.00 0.00 O ATOM 480 CB LEU A 36 -2.783 -7.714 -2.363 1.00 0.00 C ATOM 481 CG LEU A 36 -1.848 -7.022 -3.382 1.00 0.00 C ATOM 482 CD1 LEU A 36 -0.621 -7.911 -3.635 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.591 -6.807 -4.717 1.00 0.00 C ATOM 484 OXT LEU A 36 -4.958 -7.166 0.080 1.00 0.00 O ATOM 0 H LEU A 36 -3.181 -5.715 -0.307 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.475 -6.458 -2.897 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.224 -7.979 -1.466 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.169 -8.642 -2.784 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.536 -6.059 -2.979 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.039 -7.424 -4.353 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.086 -8.068 -2.698 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.944 -8.873 -4.033 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.926 -6.319 -5.429 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.907 -7.771 -5.117 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.466 -6.179 -4.549 1.00 0.00 H new