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 180:sc= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.47 K(o=-1.5,f=-4.5!) USER MOD Set 2.1: A 24 THR OG1 : rot -0:sc= 1.77 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.624 K(o=2.4,f=0.0031) USER MOD Single : A 2 GLN : amide:sc= -1.27 K(o=-1.3,f=-2.8!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -1.43 X(o=-1.4,f=-1.1) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.166 K(o=0.17,f=-0.54) USER MOD Single : A 13 TYR OH : rot 130:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0198 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -22:sc= 0.684 USER MOD Single : A 29 ASN : amide:sc= -3.03! K(o=-3!,f=-0.0083) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -4.875 -5.490 3.438 1.00 0.00 N ATOM 18 CA GLN A 2 -4.635 -4.104 3.753 1.00 0.00 C ATOM 19 C GLN A 2 -5.794 -3.251 3.163 1.00 0.00 C ATOM 20 O GLN A 2 -6.333 -3.576 2.097 1.00 0.00 O ATOM 21 CB GLN A 2 -3.273 -3.693 3.179 1.00 0.00 C ATOM 22 CG GLN A 2 -2.478 -2.698 4.028 1.00 0.00 C ATOM 23 CD GLN A 2 -3.214 -1.431 4.291 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.904 -1.282 5.300 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.155 -0.552 3.372 1.00 0.00 N ATOM 0 HA GLN A 2 -4.609 -3.943 4.831 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.670 -4.590 3.041 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.430 -3.259 2.192 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.221 -3.165 4.979 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.540 -2.467 3.523 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.572 -0.711 2.550 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.691 0.312 3.457 1.00 0.00 H new ATOM 34 N SER A 3 -6.154 -2.193 3.859 1.00 0.00 N ATOM 35 CA SER A 3 -7.287 -1.347 3.518 1.00 0.00 C ATOM 36 C SER A 3 -6.954 -0.311 2.421 1.00 0.00 C ATOM 37 O SER A 3 -5.777 -0.030 2.120 1.00 0.00 O ATOM 38 CB SER A 3 -7.759 -0.640 4.787 1.00 0.00 C ATOM 39 OG SER A 3 -8.049 -1.587 5.805 1.00 0.00 O ATOM 0 H SER A 3 -5.659 -1.887 4.697 1.00 0.00 H new ATOM 0 HA SER A 3 -8.074 -1.981 3.110 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.990 0.051 5.133 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.647 -0.046 4.571 1.00 0.00 H new ATOM 0 HG SER A 3 -8.348 -1.118 6.612 1.00 0.00 H new ATOM 45 N HIS A 4 -7.999 0.276 1.856 1.00 0.00 N ATOM 46 CA HIS A 4 -7.882 1.260 0.793 1.00 0.00 C ATOM 47 C HIS A 4 -7.368 2.568 1.404 1.00 0.00 C ATOM 48 O HIS A 4 -7.811 2.954 2.481 1.00 0.00 O ATOM 49 CB HIS A 4 -9.272 1.471 0.140 1.00 0.00 C ATOM 50 CG HIS A 4 -9.266 2.189 -1.187 1.00 0.00 C ATOM 51 ND1 HIS A 4 -10.363 2.834 -1.701 1.00 0.00 N ATOM 52 CD2 HIS A 4 -8.325 2.261 -2.139 1.00 0.00 C ATOM 53 CE1 HIS A 4 -10.094 3.264 -2.916 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.854 2.925 -3.207 1.00 0.00 N ATOM 0 H HIS A 4 -8.962 0.079 2.127 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.187 0.921 0.025 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.741 0.497 0.004 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.898 2.032 0.834 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.323 1.863 -2.072 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.772 3.801 -3.562 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.371 3.125 -4.083 1.00 0.00 H new ATOM 63 N TYR A 5 -6.407 3.210 0.730 1.00 0.00 N ATOM 64 CA TYR A 5 -5.783 4.473 1.196 1.00 0.00 C ATOM 65 C TYR A 5 -4.843 4.256 2.370 1.00 0.00 C ATOM 66 O TYR A 5 -4.506 5.192 3.109 1.00 0.00 O ATOM 67 CB TYR A 5 -6.796 5.596 1.486 1.00 0.00 C ATOM 68 CG TYR A 5 -7.434 6.159 0.245 1.00 0.00 C ATOM 69 CD1 TYR A 5 -8.710 5.790 -0.134 1.00 0.00 C ATOM 70 CD2 TYR A 5 -6.744 7.059 -0.556 1.00 0.00 C ATOM 71 CE1 TYR A 5 -9.284 6.301 -1.275 1.00 0.00 C ATOM 72 CE2 TYR A 5 -7.312 7.576 -1.699 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.582 7.193 -2.054 1.00 0.00 C ATOM 74 OH TYR A 5 -9.157 7.701 -3.192 1.00 0.00 O ATOM 0 H TYR A 5 -6.033 2.875 -0.158 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.184 4.818 0.353 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.575 5.211 2.144 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.293 6.400 2.024 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.265 5.091 0.474 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.744 7.359 -0.278 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.283 6.003 -1.559 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.763 8.277 -2.311 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.532 8.317 -3.628 1.00 0.00 H new ATOM 84 N GLY A 6 -4.391 3.046 2.513 1.00 0.00 N ATOM 85 CA GLY A 6 -3.409 2.752 3.501 1.00 0.00 C ATOM 86 C GLY A 6 -2.136 2.304 2.837 1.00 0.00 C ATOM 87 O GLY A 6 -2.185 1.764 1.712 1.00 0.00 O ATOM 0 H GLY A 6 -4.691 2.247 1.954 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.220 3.634 4.113 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.775 1.973 4.170 1.00 0.00 H new ATOM 91 N GLN A 7 -1.022 2.540 3.480 1.00 0.00 N ATOM 92 CA GLN A 7 0.271 2.141 2.965 1.00 0.00 C ATOM 93 C GLN A 7 0.400 0.613 2.993 1.00 0.00 C ATOM 94 O GLN A 7 0.273 -0.002 4.043 1.00 0.00 O ATOM 95 CB GLN A 7 1.391 2.819 3.772 1.00 0.00 C ATOM 96 CG GLN A 7 2.806 2.463 3.336 1.00 0.00 C ATOM 97 CD GLN A 7 3.863 3.219 4.121 1.00 0.00 C ATOM 98 OE1 GLN A 7 3.656 3.589 5.275 1.00 0.00 O ATOM 99 NE2 GLN A 7 4.998 3.445 3.518 1.00 0.00 N ATOM 0 H GLN A 7 -0.981 3.017 4.381 1.00 0.00 H new ATOM 0 HA GLN A 7 0.364 2.464 1.928 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.266 3.899 3.701 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.273 2.553 4.822 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.962 1.391 3.460 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.921 2.681 2.274 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.139 3.125 2.560 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.744 3.941 4.005 1.00 0.00 H new ATOM 108 N CYS A 8 0.623 0.028 1.833 1.00 0.00 N ATOM 109 CA CYS A 8 0.718 -1.419 1.693 1.00 0.00 C ATOM 110 C CYS A 8 2.123 -1.920 1.939 1.00 0.00 C ATOM 111 O CYS A 8 2.318 -2.927 2.596 1.00 0.00 O ATOM 112 CB CYS A 8 0.219 -1.857 0.316 1.00 0.00 C ATOM 113 SG CYS A 8 0.897 -0.866 -1.065 1.00 0.00 S ATOM 0 H CYS A 8 0.744 0.539 0.958 1.00 0.00 H new ATOM 0 HA CYS A 8 0.079 -1.865 2.455 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.480 -2.904 0.162 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.869 -1.793 0.297 1.00 0.00 H new ATOM 118 N GLY A 9 3.108 -1.227 1.419 1.00 0.00 N ATOM 119 CA GLY A 9 4.446 -1.662 1.652 1.00 0.00 C ATOM 120 C GLY A 9 5.452 -0.963 0.811 1.00 0.00 C ATOM 121 O GLY A 9 5.643 -1.300 -0.346 1.00 0.00 O ATOM 0 H GLY A 9 3.006 -0.386 0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.692 -1.507 2.703 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.509 -2.734 1.464 1.00 0.00 H new ATOM 125 N GLY A 10 6.074 0.019 1.377 1.00 0.00 N ATOM 126 CA GLY A 10 7.144 0.693 0.714 1.00 0.00 C ATOM 127 C GLY A 10 8.415 0.341 1.416 1.00 0.00 C ATOM 128 O GLY A 10 8.368 -0.425 2.396 1.00 0.00 O ATOM 0 H GLY A 10 5.857 0.376 2.307 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.192 0.395 -0.333 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.985 1.771 0.732 1.00 0.00 H new ATOM 132 N ILE A 11 9.529 0.868 0.961 1.00 0.00 N ATOM 133 CA ILE A 11 10.822 0.586 1.590 1.00 0.00 C ATOM 134 C ILE A 11 10.801 0.992 3.076 1.00 0.00 C ATOM 135 O ILE A 11 10.563 2.157 3.413 1.00 0.00 O ATOM 136 CB ILE A 11 11.988 1.314 0.855 1.00 0.00 C ATOM 137 CG1 ILE A 11 12.056 0.857 -0.611 1.00 0.00 C ATOM 138 CG2 ILE A 11 13.327 1.054 1.558 1.00 0.00 C ATOM 139 CD1 ILE A 11 13.109 1.568 -1.438 1.00 0.00 C ATOM 0 H ILE A 11 9.577 1.496 0.158 1.00 0.00 H new ATOM 0 HA ILE A 11 10.994 -0.488 1.516 1.00 0.00 H new ATOM 0 HB ILE A 11 11.794 2.386 0.883 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.253 -0.215 -0.636 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.081 1.013 -1.073 1.00 0.00 H new ATOM 0 HG21 ILE A 11 14.124 1.573 1.026 1.00 0.00 H new ATOM 0 HG22 ILE A 11 13.277 1.421 2.583 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.532 -0.016 1.565 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.089 1.186 -2.459 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.903 2.638 -1.447 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.093 1.392 -1.004 1.00 0.00 H new ATOM 151 N GLY A 12 10.966 0.010 3.943 1.00 0.00 N ATOM 152 CA GLY A 12 11.010 0.258 5.360 1.00 0.00 C ATOM 153 C GLY A 12 9.718 -0.125 6.055 1.00 0.00 C ATOM 154 O GLY A 12 9.697 -0.321 7.271 1.00 0.00 O ATOM 0 H GLY A 12 11.072 -0.970 3.682 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.835 -0.303 5.799 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.214 1.314 5.535 1.00 0.00 H new ATOM 158 N TYR A 13 8.651 -0.261 5.292 1.00 0.00 N ATOM 159 CA TYR A 13 7.350 -0.558 5.862 1.00 0.00 C ATOM 160 C TYR A 13 7.201 -2.046 6.165 1.00 0.00 C ATOM 161 O TYR A 13 7.564 -2.901 5.339 1.00 0.00 O ATOM 162 CB TYR A 13 6.206 -0.075 4.932 1.00 0.00 C ATOM 163 CG TYR A 13 4.802 -0.401 5.441 1.00 0.00 C ATOM 164 CD1 TYR A 13 4.109 0.483 6.252 1.00 0.00 C ATOM 165 CD2 TYR A 13 4.185 -1.606 5.119 1.00 0.00 C ATOM 166 CE1 TYR A 13 2.849 0.176 6.729 1.00 0.00 C ATOM 167 CE2 TYR A 13 2.932 -1.914 5.586 1.00 0.00 C ATOM 168 CZ TYR A 13 2.267 -1.025 6.389 1.00 0.00 C ATOM 169 OH TYR A 13 1.022 -1.347 6.877 1.00 0.00 O ATOM 0 H TYR A 13 8.659 -0.171 4.276 1.00 0.00 H new ATOM 0 HA TYR A 13 7.277 -0.013 6.803 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.291 1.004 4.801 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.337 -0.527 3.949 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.561 1.428 6.516 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.703 -2.313 4.488 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.324 0.874 7.365 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.471 -2.854 5.321 1.00 0.00 H new ATOM 0 HH TYR A 13 0.446 -1.635 6.139 1.00 0.00 H new ATOM 179 N SER A 14 6.659 -2.337 7.325 1.00 0.00 N ATOM 180 CA SER A 14 6.389 -3.686 7.756 1.00 0.00 C ATOM 181 C SER A 14 4.910 -3.791 8.118 1.00 0.00 C ATOM 182 O SER A 14 4.446 -3.135 9.064 1.00 0.00 O ATOM 183 CB SER A 14 7.235 -4.018 8.982 1.00 0.00 C ATOM 184 OG SER A 14 8.644 -3.763 8.725 1.00 0.00 O ATOM 0 H SER A 14 6.389 -1.628 8.007 1.00 0.00 H new ATOM 0 HA SER A 14 6.634 -4.386 6.957 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.902 -3.421 9.831 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.094 -5.064 9.253 1.00 0.00 H new ATOM 0 HG SER A 14 9.167 -3.981 9.525 1.00 0.00 H new ATOM 189 N GLY A 15 4.169 -4.560 7.366 1.00 0.00 N ATOM 190 CA GLY A 15 2.759 -4.711 7.615 1.00 0.00 C ATOM 191 C GLY A 15 2.126 -5.560 6.549 1.00 0.00 C ATOM 192 O GLY A 15 2.853 -6.261 5.837 1.00 0.00 O ATOM 0 H GLY A 15 4.520 -5.095 6.571 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.603 -5.167 8.592 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.281 -3.732 7.640 1.00 0.00 H new ATOM 196 N PRO A 16 0.799 -5.512 6.388 1.00 0.00 N ATOM 197 CA PRO A 16 0.095 -6.293 5.377 1.00 0.00 C ATOM 198 C PRO A 16 0.361 -5.731 3.992 1.00 0.00 C ATOM 199 O PRO A 16 -0.024 -4.613 3.688 1.00 0.00 O ATOM 200 CB PRO A 16 -1.395 -6.130 5.740 1.00 0.00 C ATOM 201 CG PRO A 16 -1.416 -5.424 7.058 1.00 0.00 C ATOM 202 CD PRO A 16 -0.126 -4.667 7.151 1.00 0.00 C ATOM 0 HA PRO A 16 0.413 -7.336 5.360 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.923 -5.555 4.979 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.890 -7.099 5.807 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.269 -4.748 7.123 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.509 -6.135 7.879 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.210 -3.669 6.722 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.197 -4.543 8.185 1.00 0.00 H new ATOM 210 N THR A 17 1.015 -6.491 3.173 1.00 0.00 N ATOM 211 CA THR A 17 1.386 -6.017 1.874 1.00 0.00 C ATOM 212 C THR A 17 0.318 -6.308 0.817 1.00 0.00 C ATOM 213 O THR A 17 0.244 -5.624 -0.212 1.00 0.00 O ATOM 214 CB THR A 17 2.759 -6.574 1.474 1.00 0.00 C ATOM 215 OG1 THR A 17 2.815 -7.978 1.784 1.00 0.00 O ATOM 216 CG2 THR A 17 3.875 -5.844 2.209 1.00 0.00 C ATOM 0 H THR A 17 1.305 -7.447 3.380 1.00 0.00 H new ATOM 0 HA THR A 17 1.463 -4.931 1.928 1.00 0.00 H new ATOM 0 HB THR A 17 2.896 -6.425 0.403 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.691 -8.335 1.527 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.838 -6.256 1.909 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.841 -4.783 1.961 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.745 -5.969 3.284 1.00 0.00 H new ATOM 224 N VAL A 18 -0.504 -7.308 1.066 1.00 0.00 N ATOM 225 CA VAL A 18 -1.582 -7.638 0.156 1.00 0.00 C ATOM 226 C VAL A 18 -2.810 -6.810 0.501 1.00 0.00 C ATOM 227 O VAL A 18 -3.332 -6.872 1.631 1.00 0.00 O ATOM 228 CB VAL A 18 -1.927 -9.156 0.171 1.00 0.00 C ATOM 229 CG1 VAL A 18 -3.110 -9.457 -0.747 1.00 0.00 C ATOM 230 CG2 VAL A 18 -0.719 -9.975 -0.258 1.00 0.00 C ATOM 0 H VAL A 18 -0.446 -7.906 1.890 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.249 -7.401 -0.854 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.202 -9.429 1.190 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.331 -10.524 -0.718 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.983 -8.897 -0.411 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.862 -9.165 -1.768 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.974 -11.035 -0.243 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.424 -9.687 -1.267 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.108 -9.791 0.428 1.00 0.00 H new ATOM 240 N CYS A 19 -3.252 -6.042 -0.445 1.00 0.00 N ATOM 241 CA CYS A 19 -4.380 -5.170 -0.272 1.00 0.00 C ATOM 242 C CYS A 19 -5.672 -5.934 -0.499 1.00 0.00 C ATOM 243 O CYS A 19 -5.657 -7.059 -1.012 1.00 0.00 O ATOM 244 CB CYS A 19 -4.272 -4.006 -1.253 1.00 0.00 C ATOM 245 SG CYS A 19 -2.699 -3.090 -1.125 1.00 0.00 S ATOM 0 H CYS A 19 -2.835 -6.000 -1.375 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.386 -4.782 0.747 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.380 -4.386 -2.269 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.099 -3.318 -1.080 1.00 0.00 H new ATOM 250 N ALA A 20 -6.775 -5.353 -0.068 1.00 0.00 N ATOM 251 CA ALA A 20 -8.088 -5.929 -0.267 1.00 0.00 C ATOM 252 C ALA A 20 -8.367 -6.052 -1.754 1.00 0.00 C ATOM 253 O ALA A 20 -7.973 -5.169 -2.531 1.00 0.00 O ATOM 254 CB ALA A 20 -9.144 -5.055 0.396 1.00 0.00 C ATOM 0 H ALA A 20 -6.784 -4.464 0.432 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.121 -6.920 0.185 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.129 -5.495 0.242 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.940 -4.986 1.465 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.119 -4.058 -0.043 1.00 0.00 H new ATOM 260 N SER A 21 -9.005 -7.136 -2.150 1.00 0.00 N ATOM 261 CA SER A 21 -9.336 -7.374 -3.538 1.00 0.00 C ATOM 262 C SER A 21 -10.128 -6.185 -4.095 1.00 0.00 C ATOM 263 O SER A 21 -11.195 -5.837 -3.575 1.00 0.00 O ATOM 264 CB SER A 21 -10.143 -8.662 -3.635 1.00 0.00 C ATOM 265 OG SER A 21 -9.460 -9.719 -2.962 1.00 0.00 O ATOM 0 H SER A 21 -9.308 -7.876 -1.517 1.00 0.00 H new ATOM 0 HA SER A 21 -8.427 -7.479 -4.130 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.129 -8.517 -3.194 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.297 -8.926 -4.681 1.00 0.00 H new ATOM 0 HG SER A 21 -9.987 -10.543 -3.028 1.00 0.00 H new ATOM 271 N GLY A 22 -9.598 -5.567 -5.118 1.00 0.00 N ATOM 272 CA GLY A 22 -10.204 -4.390 -5.671 1.00 0.00 C ATOM 273 C GLY A 22 -9.367 -3.165 -5.426 1.00 0.00 C ATOM 274 O GLY A 22 -9.633 -2.104 -5.983 1.00 0.00 O ATOM 0 H GLY A 22 -8.742 -5.864 -5.586 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.347 -4.524 -6.743 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.192 -4.249 -5.233 1.00 0.00 H new ATOM 278 N THR A 23 -8.364 -3.293 -4.596 1.00 0.00 N ATOM 279 CA THR A 23 -7.443 -2.215 -4.368 1.00 0.00 C ATOM 280 C THR A 23 -6.055 -2.708 -4.721 1.00 0.00 C ATOM 281 O THR A 23 -5.727 -3.866 -4.461 1.00 0.00 O ATOM 282 CB THR A 23 -7.500 -1.679 -2.901 1.00 0.00 C ATOM 283 OG1 THR A 23 -7.145 -2.694 -1.959 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.892 -1.182 -2.572 1.00 0.00 C ATOM 0 H THR A 23 -8.165 -4.141 -4.064 1.00 0.00 H new ATOM 0 HA THR A 23 -7.718 -1.370 -4.999 1.00 0.00 H new ATOM 0 HB THR A 23 -6.784 -0.861 -2.831 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.278 -3.577 -2.363 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.914 -0.812 -1.547 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.161 -0.376 -3.254 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.605 -2.000 -2.678 1.00 0.00 H new ATOM 292 N THR A 24 -5.270 -1.884 -5.333 1.00 0.00 N ATOM 293 CA THR A 24 -3.977 -2.310 -5.786 1.00 0.00 C ATOM 294 C THR A 24 -2.860 -1.607 -5.045 1.00 0.00 C ATOM 295 O THR A 24 -2.931 -0.405 -4.819 1.00 0.00 O ATOM 296 CB THR A 24 -3.842 -2.107 -7.314 1.00 0.00 C ATOM 297 OG1 THR A 24 -4.265 -0.771 -7.692 1.00 0.00 O ATOM 298 CG2 THR A 24 -4.683 -3.128 -8.057 1.00 0.00 C ATOM 0 H THR A 24 -5.497 -0.910 -5.533 1.00 0.00 H new ATOM 0 HA THR A 24 -3.886 -3.374 -5.569 1.00 0.00 H new ATOM 0 HB THR A 24 -2.793 -2.238 -7.581 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.556 -0.282 -6.894 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.578 -2.973 -9.131 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.346 -4.133 -7.801 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.729 -3.013 -7.774 1.00 0.00 H new ATOM 306 N CYS A 25 -1.856 -2.354 -4.634 1.00 0.00 N ATOM 307 CA CYS A 25 -0.706 -1.771 -3.970 1.00 0.00 C ATOM 308 C CYS A 25 0.136 -1.050 -5.010 1.00 0.00 C ATOM 309 O CYS A 25 0.884 -1.679 -5.775 1.00 0.00 O ATOM 310 CB CYS A 25 0.116 -2.855 -3.247 1.00 0.00 C ATOM 311 SG CYS A 25 1.603 -2.239 -2.377 1.00 0.00 S ATOM 0 H CYS A 25 -1.812 -3.367 -4.748 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.038 -1.060 -3.213 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.528 -3.358 -2.525 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.424 -3.604 -3.976 1.00 0.00 H new ATOM 316 N GLN A 26 -0.045 0.243 -5.095 1.00 0.00 N ATOM 317 CA GLN A 26 0.636 1.048 -6.069 1.00 0.00 C ATOM 318 C GLN A 26 1.771 1.791 -5.428 1.00 0.00 C ATOM 319 O GLN A 26 1.689 2.198 -4.263 1.00 0.00 O ATOM 320 CB GLN A 26 -0.329 2.031 -6.735 1.00 0.00 C ATOM 321 CG GLN A 26 -1.445 1.360 -7.516 1.00 0.00 C ATOM 322 CD GLN A 26 -2.395 2.347 -8.158 1.00 0.00 C ATOM 323 OE1 GLN A 26 -2.015 3.472 -8.521 1.00 0.00 O ATOM 324 NE2 GLN A 26 -3.618 1.943 -8.322 1.00 0.00 N ATOM 0 H GLN A 26 -0.673 0.767 -4.486 1.00 0.00 H new ATOM 0 HA GLN A 26 1.036 0.387 -6.838 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.768 2.670 -5.969 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.234 2.679 -7.407 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.010 0.727 -8.290 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.006 0.706 -6.848 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.893 1.011 -8.011 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.303 2.557 -8.762 1.00 0.00 H new ATOM 333 N VAL A 27 2.820 1.954 -6.168 1.00 0.00 N ATOM 334 CA VAL A 27 3.976 2.662 -5.711 1.00 0.00 C ATOM 335 C VAL A 27 3.800 4.147 -6.020 1.00 0.00 C ATOM 336 O VAL A 27 3.746 4.545 -7.180 1.00 0.00 O ATOM 337 CB VAL A 27 5.260 2.135 -6.413 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.492 2.908 -5.978 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.450 0.656 -6.139 1.00 0.00 C ATOM 0 H VAL A 27 2.901 1.595 -7.119 1.00 0.00 H new ATOM 0 HA VAL A 27 4.084 2.509 -4.637 1.00 0.00 H new ATOM 0 HB VAL A 27 5.130 2.284 -7.485 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.369 2.512 -6.489 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.369 3.961 -6.231 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.623 2.807 -4.901 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.353 0.307 -6.639 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.543 0.494 -5.065 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.590 0.103 -6.516 1.00 0.00 H new ATOM 349 N LEU A 28 3.648 4.941 -4.992 1.00 0.00 N ATOM 350 CA LEU A 28 3.539 6.373 -5.156 1.00 0.00 C ATOM 351 C LEU A 28 4.918 6.994 -5.141 1.00 0.00 C ATOM 352 O LEU A 28 5.227 7.876 -5.927 1.00 0.00 O ATOM 353 CB LEU A 28 2.654 7.016 -4.078 1.00 0.00 C ATOM 354 CG LEU A 28 1.154 6.711 -4.153 1.00 0.00 C ATOM 355 CD1 LEU A 28 0.821 5.338 -3.625 1.00 0.00 C ATOM 356 CD2 LEU A 28 0.362 7.781 -3.449 1.00 0.00 C ATOM 0 H LEU A 28 3.596 4.620 -4.025 1.00 0.00 H new ATOM 0 HA LEU A 28 3.060 6.561 -6.117 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.019 6.696 -3.102 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.785 8.097 -4.129 1.00 0.00 H new ATOM 0 HG LEU A 28 0.872 6.712 -5.206 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.253 5.170 -3.700 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.348 4.585 -4.211 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.128 5.265 -2.582 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.701 7.548 -3.512 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.662 7.826 -2.402 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.551 8.744 -3.922 1.00 0.00 H new ATOM 368 N ASN A 29 5.726 6.532 -4.215 1.00 0.00 N ATOM 369 CA ASN A 29 7.126 6.943 -4.025 1.00 0.00 C ATOM 370 C ASN A 29 7.858 5.645 -3.722 1.00 0.00 C ATOM 371 O ASN A 29 7.189 4.656 -3.473 1.00 0.00 O ATOM 372 CB ASN A 29 7.308 7.890 -2.784 1.00 0.00 C ATOM 373 CG ASN A 29 6.737 9.317 -2.856 1.00 0.00 C ATOM 374 OD1 ASN A 29 7.270 10.236 -2.222 1.00 0.00 O ATOM 375 ND2 ASN A 29 5.700 9.528 -3.591 1.00 0.00 N ATOM 0 H ASN A 29 5.428 5.830 -3.538 1.00 0.00 H new ATOM 0 HA ASN A 29 7.487 7.483 -4.900 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.858 7.397 -1.922 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.376 7.971 -2.583 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.304 10.466 -3.658 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.275 8.757 -4.106 1.00 0.00 H new ATOM 382 N PRO A 30 9.206 5.592 -3.693 1.00 0.00 N ATOM 383 CA PRO A 30 9.922 4.341 -3.354 1.00 0.00 C ATOM 384 C PRO A 30 9.548 3.836 -1.946 1.00 0.00 C ATOM 385 O PRO A 30 9.559 2.638 -1.662 1.00 0.00 O ATOM 386 CB PRO A 30 11.402 4.754 -3.397 1.00 0.00 C ATOM 387 CG PRO A 30 11.434 5.957 -4.277 1.00 0.00 C ATOM 388 CD PRO A 30 10.147 6.685 -4.030 1.00 0.00 C ATOM 0 HA PRO A 30 9.676 3.526 -4.035 1.00 0.00 H new ATOM 0 HB2 PRO A 30 11.778 4.983 -2.400 1.00 0.00 H new ATOM 0 HB3 PRO A 30 12.025 3.954 -3.797 1.00 0.00 H new ATOM 0 HG2 PRO A 30 12.291 6.589 -4.043 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.526 5.671 -5.325 1.00 0.00 H new ATOM 0 HD2 PRO A 30 10.240 7.403 -3.216 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.822 7.240 -4.910 1.00 0.00 H new ATOM 396 N TYR A 31 9.203 4.761 -1.073 1.00 0.00 N ATOM 397 CA TYR A 31 8.834 4.402 0.276 1.00 0.00 C ATOM 398 C TYR A 31 7.317 4.448 0.438 1.00 0.00 C ATOM 399 O TYR A 31 6.743 3.744 1.272 1.00 0.00 O ATOM 400 CB TYR A 31 9.481 5.386 1.257 1.00 0.00 C ATOM 401 CG TYR A 31 10.988 5.472 1.147 1.00 0.00 C ATOM 402 CD1 TYR A 31 11.588 6.304 0.213 1.00 0.00 C ATOM 403 CD2 TYR A 31 11.811 4.725 1.973 1.00 0.00 C ATOM 404 CE1 TYR A 31 12.952 6.387 0.105 1.00 0.00 C ATOM 405 CE2 TYR A 31 13.184 4.804 1.869 1.00 0.00 C ATOM 406 CZ TYR A 31 13.747 5.638 0.932 1.00 0.00 C ATOM 407 OH TYR A 31 15.114 5.730 0.823 1.00 0.00 O ATOM 0 H TYR A 31 9.171 5.760 -1.274 1.00 0.00 H new ATOM 0 HA TYR A 31 9.182 3.390 0.483 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.059 6.377 1.091 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.218 5.094 2.274 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.968 6.898 -0.442 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.371 4.070 2.710 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.399 7.041 -0.630 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.813 4.214 2.520 1.00 0.00 H new ATOM 0 HH TYR A 31 15.535 5.137 1.480 1.00 0.00 H new ATOM 417 N TYR A 32 6.667 5.247 -0.378 1.00 0.00 N ATOM 418 CA TYR A 32 5.233 5.382 -0.297 1.00 0.00 C ATOM 419 C TYR A 32 4.571 4.408 -1.259 1.00 0.00 C ATOM 420 O TYR A 32 4.674 4.555 -2.463 1.00 0.00 O ATOM 421 CB TYR A 32 4.814 6.829 -0.636 1.00 0.00 C ATOM 422 CG TYR A 32 3.388 7.221 -0.263 1.00 0.00 C ATOM 423 CD1 TYR A 32 2.496 6.313 0.300 1.00 0.00 C ATOM 424 CD2 TYR A 32 2.950 8.521 -0.459 1.00 0.00 C ATOM 425 CE1 TYR A 32 1.225 6.693 0.659 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.672 8.907 -0.108 1.00 0.00 C ATOM 427 CZ TYR A 32 0.817 7.991 0.455 1.00 0.00 C ATOM 428 OH TYR A 32 -0.456 8.375 0.838 1.00 0.00 O ATOM 0 H TYR A 32 7.109 5.812 -1.104 1.00 0.00 H new ATOM 0 HA TYR A 32 4.911 5.155 0.719 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.500 7.511 -0.133 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.942 6.981 -1.708 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.808 5.291 0.458 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.621 9.246 -0.895 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.549 5.975 1.100 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.346 9.923 -0.275 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.589 9.323 0.627 1.00 0.00 H new ATOM 438 N SER A 33 3.874 3.470 -0.751 1.00 0.00 N ATOM 439 CA SER A 33 3.131 2.568 -1.575 1.00 0.00 C ATOM 440 C SER A 33 1.804 2.383 -0.895 1.00 0.00 C ATOM 441 O SER A 33 1.767 2.124 0.304 1.00 0.00 O ATOM 442 CB SER A 33 3.881 1.245 -1.744 1.00 0.00 C ATOM 443 OG SER A 33 5.238 1.479 -2.107 1.00 0.00 O ATOM 0 H SER A 33 3.794 3.294 0.251 1.00 0.00 H new ATOM 0 HA SER A 33 2.992 2.960 -2.583 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.841 0.677 -0.815 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.394 0.640 -2.509 1.00 0.00 H new ATOM 0 HG SER A 33 5.702 0.622 -2.209 1.00 0.00 H new ATOM 449 N GLN A 34 0.737 2.545 -1.614 1.00 0.00 N ATOM 450 CA GLN A 34 -0.575 2.559 -1.009 1.00 0.00 C ATOM 451 C GLN A 34 -1.571 1.754 -1.827 1.00 0.00 C ATOM 452 O GLN A 34 -1.448 1.666 -3.055 1.00 0.00 O ATOM 453 CB GLN A 34 -1.023 4.023 -0.841 1.00 0.00 C ATOM 454 CG GLN A 34 -2.417 4.224 -0.299 1.00 0.00 C ATOM 455 CD GLN A 34 -2.767 5.679 -0.151 1.00 0.00 C ATOM 456 OE1 GLN A 34 -3.279 6.295 -1.059 1.00 0.00 O ATOM 457 NE2 GLN A 34 -2.514 6.234 0.993 1.00 0.00 N ATOM 0 H GLN A 34 0.741 2.671 -2.626 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.531 2.084 -0.029 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.319 4.525 -0.177 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.955 4.518 -1.810 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.136 3.745 -0.964 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.502 3.732 0.670 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.082 5.690 1.740 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.747 7.215 1.147 1.00 0.00 H new ATOM 466 N CYS A 35 -2.519 1.140 -1.140 1.00 0.00 N ATOM 467 CA CYS A 35 -3.557 0.387 -1.776 1.00 0.00 C ATOM 468 C CYS A 35 -4.577 1.335 -2.366 1.00 0.00 C ATOM 469 O CYS A 35 -5.326 2.012 -1.627 1.00 0.00 O ATOM 470 CB CYS A 35 -4.244 -0.528 -0.775 1.00 0.00 C ATOM 471 SG CYS A 35 -3.113 -1.586 0.167 1.00 0.00 S ATOM 0 H CYS A 35 -2.580 1.157 -0.122 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.114 -0.222 -2.564 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.818 0.082 -0.077 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.956 -1.160 -1.307 1.00 0.00 H new ATOM 476 N LEU A 36 -4.567 1.422 -3.652 1.00 0.00 N ATOM 477 CA LEU A 36 -5.469 2.229 -4.390 1.00 0.00 C ATOM 478 C LEU A 36 -6.340 1.322 -5.208 1.00 0.00 C ATOM 479 O LEU A 36 -5.825 0.659 -6.129 1.00 0.00 O ATOM 480 CB LEU A 36 -4.717 3.232 -5.272 1.00 0.00 C ATOM 481 CG LEU A 36 -3.880 4.279 -4.532 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.159 5.179 -5.515 1.00 0.00 C ATOM 483 CD2 LEU A 36 -4.763 5.110 -3.610 1.00 0.00 C ATOM 484 OXT LEU A 36 -7.536 1.228 -4.914 1.00 0.00 O ATOM 0 H LEU A 36 -3.905 0.913 -4.237 1.00 0.00 H new ATOM 0 HA LEU A 36 -6.087 2.817 -3.711 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.060 2.676 -5.941 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.443 3.752 -5.898 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.136 3.758 -3.930 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.570 5.916 -4.969 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.499 4.579 -6.141 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.889 5.691 -6.143 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.153 5.850 -3.091 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.527 5.618 -4.198 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.242 4.458 -2.880 1.00 0.00 H new