USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 208 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 4 GLN :FLIP amide:sc= -0.12 F(o=-1.1,f=-0.12) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.874 F(o=-1.5!,f=-0.87) USER MOD Single : A 7 LYS NZ :NH3+ 164:sc= 1.11 (180deg=0.984) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 44:sc= 1.1 USER MOD Single : A 12 GLN : amide:sc= -0.176 X(o=-0.18,f=-0.067) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.0134 F(o=-0.89,f=-0.013) USER MOD Single : A 16 ASN :FLIP amide:sc= 0 F(o=-0.98,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN :FLIP amide:sc= 0 F(o=-0.93,f=0) USER MOD Single : A 26 MET CE :methyl 135:sc= -0.592 (180deg=-1.3) USER MOD Single : A 28 SER OG : rot -97:sc= -2.41! USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -10.829 5.341 -2.095 1.00 0.00 N ATOM 36 CA GLN A 4 -9.967 6.512 -2.011 1.00 0.00 C ATOM 37 C GLN A 4 -8.799 6.279 -1.062 1.00 0.00 C ATOM 38 O GLN A 4 -7.642 6.485 -1.434 1.00 0.00 O ATOM 39 CB GLN A 4 -10.764 7.741 -1.575 1.00 0.00 C ATOM 40 CG GLN A 4 -11.754 8.229 -2.631 1.00 0.00 C ATOM 41 CD GLN A 4 -11.066 8.718 -3.894 1.00 0.00 C ATOM 42 OE1 GLN A 4 -9.888 9.313 -3.745 1.00 0.00 O flip ATOM 43 NE2 GLN A 4 -11.599 8.580 -4.997 1.00 0.00 N flip ATOM 0 HA GLN A 4 -9.562 6.691 -3.007 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -11.307 7.506 -0.660 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -10.071 8.548 -1.337 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -12.438 7.419 -2.884 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -12.356 9.036 -2.214 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -12.505 8.117 -5.071 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.134 8.929 -5.835 1.00 0.00 H new ATOM 52 N GLN A 5 -9.089 5.847 0.160 1.00 0.00 N ATOM 53 CA GLN A 5 -8.025 5.585 1.128 1.00 0.00 C ATOM 54 C GLN A 5 -7.177 4.404 0.671 1.00 0.00 C ATOM 55 O GLN A 5 -6.001 4.297 1.012 1.00 0.00 O ATOM 56 CB GLN A 5 -8.574 5.329 2.536 1.00 0.00 C ATOM 57 CG GLN A 5 -9.116 3.926 2.753 1.00 0.00 C ATOM 58 CD GLN A 5 -9.529 3.671 4.192 1.00 0.00 C ATOM 59 OE1 GLN A 5 -8.840 4.293 5.138 1.00 0.00 O flip ATOM 60 NE2 GLN A 5 -10.461 2.912 4.451 1.00 0.00 N flip ATOM 0 H GLN A 5 -10.034 5.673 0.502 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.404 6.479 1.179 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.782 5.515 3.261 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -9.368 6.048 2.739 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.974 3.768 2.100 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.357 3.199 2.463 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -10.968 2.451 3.696 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.727 2.743 5.421 1.00 0.00 H new ATOM 69 N ALA A 6 -7.786 3.521 -0.110 1.00 0.00 N ATOM 70 CA ALA A 6 -7.067 2.400 -0.705 1.00 0.00 C ATOM 71 C ALA A 6 -5.929 2.907 -1.580 1.00 0.00 C ATOM 72 O ALA A 6 -4.842 2.333 -1.587 1.00 0.00 O ATOM 73 CB ALA A 6 -8.003 1.521 -1.519 1.00 0.00 C ATOM 0 H ALA A 6 -8.777 3.559 -0.347 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.652 1.798 0.103 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.441 0.693 -1.951 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.788 1.128 -0.872 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.453 2.110 -2.318 1.00 0.00 H new ATOM 79 N LYS A 7 -6.180 4.000 -2.295 1.00 0.00 N ATOM 80 CA LYS A 7 -5.157 4.600 -3.140 1.00 0.00 C ATOM 81 C LYS A 7 -3.998 5.079 -2.276 1.00 0.00 C ATOM 82 O LYS A 7 -2.840 4.910 -2.635 1.00 0.00 O ATOM 83 CB LYS A 7 -5.732 5.767 -3.954 1.00 0.00 C ATOM 84 CG LYS A 7 -4.754 6.365 -4.962 1.00 0.00 C ATOM 85 CD LYS A 7 -4.411 5.363 -6.066 1.00 0.00 C ATOM 86 CE LYS A 7 -3.461 5.955 -7.110 1.00 0.00 C ATOM 87 NZ LYS A 7 -2.132 6.297 -6.535 1.00 0.00 N ATOM 0 H LYS A 7 -7.078 4.484 -2.305 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.798 3.847 -3.841 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.620 5.423 -4.485 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.055 6.550 -3.268 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.187 7.262 -5.404 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.842 6.671 -4.449 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.954 4.478 -5.622 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.328 5.037 -6.556 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.330 5.242 -7.924 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.910 6.851 -7.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.446 6.434 -7.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.209 7.173 -5.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.811 5.523 -5.918 1.00 0.00 H new ATOM 101 N TYR A 8 -4.327 5.646 -1.119 1.00 0.00 N ATOM 102 CA TYR A 8 -3.320 6.109 -0.176 1.00 0.00 C ATOM 103 C TYR A 8 -2.503 4.932 0.342 1.00 0.00 C ATOM 104 O TYR A 8 -1.277 5.009 0.419 1.00 0.00 O ATOM 105 CB TYR A 8 -3.982 6.853 0.995 1.00 0.00 C ATOM 106 CG TYR A 8 -3.005 7.384 2.023 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.730 6.669 3.182 1.00 0.00 C ATOM 108 CD2 TYR A 8 -2.358 8.597 1.833 1.00 0.00 C ATOM 109 CE1 TYR A 8 -1.839 7.148 4.122 1.00 0.00 C ATOM 110 CE2 TYR A 8 -1.464 9.084 2.770 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.208 8.355 3.912 1.00 0.00 C ATOM 112 OH TYR A 8 -0.317 8.834 4.849 1.00 0.00 O ATOM 0 H TYR A 8 -5.289 5.795 -0.813 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.653 6.799 -0.692 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.565 7.685 0.600 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.683 6.180 1.489 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.222 5.722 3.351 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.556 9.170 0.939 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.638 6.579 5.018 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -0.969 10.030 2.608 1.00 0.00 H new ATOM 0 HH TYR A 8 0.041 9.696 4.549 1.00 0.00 H new ATOM 122 N CYS A 9 -3.188 3.838 0.669 1.00 0.00 N ATOM 123 CA CYS A 9 -2.526 2.646 1.200 1.00 0.00 C ATOM 124 C CYS A 9 -1.443 2.178 0.234 1.00 0.00 C ATOM 125 O CYS A 9 -0.285 2.049 0.616 1.00 0.00 O ATOM 126 CB CYS A 9 -3.548 1.520 1.460 1.00 0.00 C ATOM 127 SG CYS A 9 -2.950 0.186 2.562 1.00 0.00 S ATOM 0 H CYS A 9 -4.200 3.751 0.576 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.061 2.901 2.152 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.447 1.957 1.895 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.837 1.082 0.505 1.00 0.00 H new ATOM 132 N TYR A 10 -1.817 1.995 -1.031 1.00 0.00 N ATOM 133 CA TYR A 10 -0.897 1.476 -2.042 1.00 0.00 C ATOM 134 C TYR A 10 0.127 2.523 -2.483 1.00 0.00 C ATOM 135 O TYR A 10 1.297 2.199 -2.707 1.00 0.00 O ATOM 136 CB TYR A 10 -1.671 0.973 -3.266 1.00 0.00 C ATOM 137 CG TYR A 10 -2.483 -0.269 -3.004 1.00 0.00 C ATOM 138 CD1 TYR A 10 -3.854 -0.204 -2.801 1.00 0.00 C ATOM 139 CD2 TYR A 10 -1.875 -1.513 -2.975 1.00 0.00 C ATOM 140 CE1 TYR A 10 -4.592 -1.344 -2.575 1.00 0.00 C ATOM 141 CE2 TYR A 10 -2.605 -2.657 -2.749 1.00 0.00 C ATOM 142 CZ TYR A 10 -3.966 -2.569 -2.553 1.00 0.00 C ATOM 143 OH TYR A 10 -4.705 -3.709 -2.331 1.00 0.00 O ATOM 0 H TYR A 10 -2.753 2.199 -1.381 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.357 0.649 -1.582 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.336 1.764 -3.614 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.966 0.771 -4.072 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.350 0.755 -2.821 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.809 -1.586 -3.133 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.658 -1.277 -2.416 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.114 -3.619 -2.725 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.529 -3.673 -2.861 1.00 0.00 H new ATOM 153 N GLU A 11 -0.308 3.771 -2.606 1.00 0.00 N ATOM 154 CA GLU A 11 0.553 4.836 -3.106 1.00 0.00 C ATOM 155 C GLU A 11 1.723 5.081 -2.156 1.00 0.00 C ATOM 156 O GLU A 11 2.840 5.356 -2.591 1.00 0.00 O ATOM 157 CB GLU A 11 -0.259 6.125 -3.301 1.00 0.00 C ATOM 158 CG GLU A 11 0.461 7.212 -4.077 1.00 0.00 C ATOM 159 CD GLU A 11 -0.417 8.425 -4.283 1.00 0.00 C ATOM 160 OE1 GLU A 11 -0.206 9.443 -3.596 1.00 0.00 O ATOM 161 OE2 GLU A 11 -1.339 8.357 -5.124 1.00 0.00 O ATOM 0 H GLU A 11 -1.253 4.071 -2.366 1.00 0.00 H new ATOM 0 HA GLU A 11 0.959 4.527 -4.069 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.186 5.880 -3.819 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.535 6.517 -2.322 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.365 7.503 -3.542 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.775 6.821 -5.045 1.00 0.00 H new ATOM 168 N GLN A 12 1.470 4.955 -0.858 1.00 0.00 N ATOM 169 CA GLN A 12 2.497 5.200 0.140 1.00 0.00 C ATOM 170 C GLN A 12 3.421 3.997 0.293 1.00 0.00 C ATOM 171 O GLN A 12 4.518 4.125 0.833 1.00 0.00 O ATOM 172 CB GLN A 12 1.872 5.572 1.484 1.00 0.00 C ATOM 173 CG GLN A 12 0.973 6.787 1.396 1.00 0.00 C ATOM 174 CD GLN A 12 1.714 8.048 1.001 1.00 0.00 C ATOM 175 OE1 GLN A 12 2.198 8.793 1.852 1.00 0.00 O ATOM 176 NE2 GLN A 12 1.800 8.299 -0.292 1.00 0.00 N ATOM 0 H GLN A 12 0.564 4.685 -0.476 1.00 0.00 H new ATOM 0 HA GLN A 12 3.098 6.042 -0.205 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.296 4.726 1.858 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.664 5.763 2.208 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.183 6.595 0.670 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.489 6.944 2.360 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.385 7.655 -0.965 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.282 9.137 -0.618 1.00 0.00 H new ATOM 185 N CYS A 13 2.976 2.834 -0.190 1.00 0.00 N ATOM 186 CA CYS A 13 3.765 1.606 -0.095 1.00 0.00 C ATOM 187 C CYS A 13 5.180 1.813 -0.638 1.00 0.00 C ATOM 188 O CYS A 13 6.166 1.584 0.064 1.00 0.00 O ATOM 189 CB CYS A 13 3.079 0.450 -0.851 1.00 0.00 C ATOM 190 SG CYS A 13 1.474 -0.063 -0.168 1.00 0.00 S ATOM 0 H CYS A 13 2.073 2.718 -0.651 1.00 0.00 H new ATOM 0 HA CYS A 13 3.834 1.345 0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.937 0.748 -1.890 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.748 -0.411 -0.855 1.00 0.00 H new ATOM 195 N ASN A 14 5.284 2.287 -1.871 1.00 0.00 N ATOM 196 CA ASN A 14 6.589 2.465 -2.503 1.00 0.00 C ATOM 197 C ASN A 14 7.289 3.698 -1.938 1.00 0.00 C ATOM 198 O ASN A 14 8.515 3.781 -1.933 1.00 0.00 O ATOM 199 CB ASN A 14 6.453 2.569 -4.029 1.00 0.00 C ATOM 200 CG ASN A 14 7.791 2.534 -4.753 1.00 0.00 C ATOM 201 OD1 ASN A 14 8.739 1.750 -4.252 1.00 0.00 O flip ATOM 202 ND2 ASN A 14 7.964 3.194 -5.777 1.00 0.00 N flip ATOM 0 H ASN A 14 4.489 2.554 -2.452 1.00 0.00 H new ATOM 0 HA ASN A 14 7.198 1.588 -2.281 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.831 1.749 -4.389 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.936 3.495 -4.279 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.215 3.786 -6.135 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.857 3.149 -6.268 1.00 0.00 H new ATOM 209 N VAL A 15 6.496 4.654 -1.463 1.00 0.00 N ATOM 210 CA VAL A 15 7.025 5.891 -0.908 1.00 0.00 C ATOM 211 C VAL A 15 7.740 5.633 0.413 1.00 0.00 C ATOM 212 O VAL A 15 8.831 6.158 0.650 1.00 0.00 O ATOM 213 CB VAL A 15 5.907 6.939 -0.697 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.430 8.160 0.049 1.00 0.00 C ATOM 215 CG2 VAL A 15 5.307 7.356 -2.034 1.00 0.00 C ATOM 0 H VAL A 15 5.478 4.592 -1.453 1.00 0.00 H new ATOM 0 HA VAL A 15 7.740 6.287 -1.629 1.00 0.00 H new ATOM 0 HB VAL A 15 5.128 6.478 -0.090 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.622 8.879 0.182 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.809 7.856 1.024 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.234 8.621 -0.525 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.522 8.094 -1.866 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.085 7.790 -2.662 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.884 6.483 -2.531 1.00 0.00 H new ATOM 225 N ASN A 16 7.139 4.820 1.274 1.00 0.00 N ATOM 226 CA ASN A 16 7.749 4.543 2.566 1.00 0.00 C ATOM 227 C ASN A 16 8.866 3.521 2.411 1.00 0.00 C ATOM 228 O ASN A 16 10.041 3.891 2.386 1.00 0.00 O ATOM 229 CB ASN A 16 6.701 4.024 3.563 1.00 0.00 C ATOM 230 CG ASN A 16 5.594 5.023 3.842 1.00 0.00 C ATOM 231 OD1 ASN A 16 5.921 6.303 3.812 1.00 0.00 O flip ATOM 232 ND2 ASN A 16 4.451 4.643 4.095 1.00 0.00 N flip ATOM 0 H ASN A 16 6.249 4.351 1.106 1.00 0.00 H new ATOM 0 HA ASN A 16 8.166 5.473 2.953 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.263 3.105 3.174 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.196 3.769 4.500 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.236 3.646 4.109 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.718 5.325 4.291 1.00 0.00 H new ATOM 239 N LYS A 17 8.488 2.249 2.270 1.00 0.00 N ATOM 240 CA LYS A 17 9.408 1.178 1.894 1.00 0.00 C ATOM 241 C LYS A 17 8.693 -0.170 1.987 1.00 0.00 C ATOM 242 O LYS A 17 8.793 -0.850 3.009 1.00 0.00 O ATOM 243 CB LYS A 17 10.647 1.153 2.797 1.00 0.00 C ATOM 244 CG LYS A 17 11.704 0.162 2.337 1.00 0.00 C ATOM 245 CD LYS A 17 12.912 0.178 3.264 1.00 0.00 C ATOM 246 CE LYS A 17 13.914 -0.898 2.880 1.00 0.00 C ATOM 247 NZ LYS A 17 15.026 -0.995 3.860 1.00 0.00 N ATOM 0 H LYS A 17 7.529 1.933 2.415 1.00 0.00 H new ATOM 0 HA LYS A 17 9.734 1.364 0.871 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.084 2.151 2.831 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.343 0.904 3.814 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.278 -0.841 2.307 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.018 0.405 1.322 1.00 0.00 H new ATOM 0 HD2 LYS A 17 13.391 1.156 3.224 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.586 0.025 4.293 1.00 0.00 H new ATOM 0 HE2 LYS A 17 13.406 -1.860 2.812 1.00 0.00 H new ATOM 0 HE3 LYS A 17 14.319 -0.681 1.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 15.687 -1.740 3.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 15.528 -0.085 3.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 14.643 -1.228 4.798 1.00 0.00 H new ATOM 261 N VAL A 18 7.969 -0.568 0.953 1.00 0.00 N ATOM 262 CA VAL A 18 7.344 -1.884 0.953 1.00 0.00 C ATOM 263 C VAL A 18 6.919 -2.285 -0.458 1.00 0.00 C ATOM 264 O VAL A 18 6.215 -1.539 -1.141 1.00 0.00 O ATOM 265 CB VAL A 18 6.143 -1.962 1.941 1.00 0.00 C ATOM 266 CG1 VAL A 18 5.233 -0.758 1.799 1.00 0.00 C ATOM 267 CG2 VAL A 18 5.356 -3.252 1.741 1.00 0.00 C ATOM 0 H VAL A 18 7.800 -0.011 0.115 1.00 0.00 H new ATOM 0 HA VAL A 18 8.092 -2.596 1.302 1.00 0.00 H new ATOM 0 HB VAL A 18 6.549 -1.960 2.952 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.405 -0.843 2.502 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.796 0.151 2.010 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.843 -0.715 0.782 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.523 -3.282 2.443 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.973 -3.290 0.721 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.009 -4.107 1.916 1.00 0.00 H new ATOM 277 N PRO A 19 7.383 -3.461 -0.918 1.00 0.00 N ATOM 278 CA PRO A 19 6.989 -4.022 -2.215 1.00 0.00 C ATOM 279 C PRO A 19 5.473 -4.185 -2.321 1.00 0.00 C ATOM 280 O PRO A 19 4.805 -4.531 -1.346 1.00 0.00 O ATOM 281 CB PRO A 19 7.664 -5.398 -2.233 1.00 0.00 C ATOM 282 CG PRO A 19 8.795 -5.289 -1.270 1.00 0.00 C ATOM 283 CD PRO A 19 8.336 -4.330 -0.207 1.00 0.00 C ATOM 0 HA PRO A 19 7.281 -3.379 -3.045 1.00 0.00 H new ATOM 0 HB2 PRO A 19 6.968 -6.182 -1.936 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.020 -5.649 -3.232 1.00 0.00 H new ATOM 0 HG2 PRO A 19 9.039 -6.261 -0.841 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.695 -4.924 -1.764 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.862 -4.850 0.625 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.168 -3.760 0.206 1.00 0.00 H new ATOM 291 N PHE A 20 4.953 -3.949 -3.523 1.00 0.00 N ATOM 292 CA PHE A 20 3.512 -3.965 -3.782 1.00 0.00 C ATOM 293 C PHE A 20 2.884 -5.297 -3.375 1.00 0.00 C ATOM 294 O PHE A 20 1.770 -5.327 -2.860 1.00 0.00 O ATOM 295 CB PHE A 20 3.242 -3.693 -5.267 1.00 0.00 C ATOM 296 CG PHE A 20 1.805 -3.372 -5.575 1.00 0.00 C ATOM 297 CD1 PHE A 20 1.378 -2.056 -5.642 1.00 0.00 C ATOM 298 CD2 PHE A 20 0.887 -4.384 -5.804 1.00 0.00 C ATOM 299 CE1 PHE A 20 0.061 -1.755 -5.931 1.00 0.00 C ATOM 300 CE2 PHE A 20 -0.432 -4.089 -6.092 1.00 0.00 C ATOM 301 CZ PHE A 20 -0.845 -2.773 -6.156 1.00 0.00 C ATOM 0 H PHE A 20 5.517 -3.741 -4.347 1.00 0.00 H new ATOM 0 HA PHE A 20 3.056 -3.180 -3.179 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.868 -2.863 -5.594 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.542 -4.566 -5.847 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.082 -1.256 -5.466 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.206 -5.415 -5.757 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.260 -0.725 -5.981 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.139 -4.887 -6.267 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.875 -2.540 -6.382 1.00 0.00 H new ATOM 311 N ASP A 21 3.603 -6.390 -3.603 1.00 0.00 N ATOM 312 CA ASP A 21 3.109 -7.723 -3.261 1.00 0.00 C ATOM 313 C ASP A 21 2.954 -7.884 -1.749 1.00 0.00 C ATOM 314 O ASP A 21 1.921 -8.353 -1.270 1.00 0.00 O ATOM 315 CB ASP A 21 4.043 -8.804 -3.819 1.00 0.00 C ATOM 316 CG ASP A 21 5.494 -8.598 -3.428 1.00 0.00 C ATOM 317 OD1 ASP A 21 5.928 -9.166 -2.402 1.00 0.00 O ATOM 318 OD2 ASP A 21 6.208 -7.870 -4.147 1.00 0.00 O ATOM 0 H ASP A 21 4.532 -6.381 -4.024 1.00 0.00 H new ATOM 0 HA ASP A 21 2.126 -7.841 -3.716 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.712 -9.780 -3.463 1.00 0.00 H new ATOM 0 HB3 ASP A 21 3.964 -8.817 -4.906 1.00 0.00 H new ATOM 323 N GLN A 22 3.973 -7.487 -1.001 1.00 0.00 N ATOM 324 CA GLN A 22 3.922 -7.541 0.454 1.00 0.00 C ATOM 325 C GLN A 22 2.937 -6.510 0.993 1.00 0.00 C ATOM 326 O GLN A 22 2.286 -6.732 2.012 1.00 0.00 O ATOM 327 CB GLN A 22 5.314 -7.292 1.049 1.00 0.00 C ATOM 328 CG GLN A 22 5.353 -7.402 2.564 1.00 0.00 C ATOM 329 CD GLN A 22 6.622 -6.824 3.161 1.00 0.00 C ATOM 330 OE1 GLN A 22 7.678 -6.824 2.530 1.00 0.00 O ATOM 331 NE2 GLN A 22 6.530 -6.335 4.387 1.00 0.00 N ATOM 0 H GLN A 22 4.848 -7.123 -1.378 1.00 0.00 H new ATOM 0 HA GLN A 22 3.586 -8.536 0.746 1.00 0.00 H new ATOM 0 HB2 GLN A 22 6.016 -8.008 0.622 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.654 -6.299 0.756 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.490 -6.885 2.984 1.00 0.00 H new ATOM 0 HG3 GLN A 22 5.266 -8.450 2.850 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.636 -6.353 4.878 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.353 -5.940 4.842 1.00 0.00 H new ATOM 340 N CYS A 23 2.825 -5.382 0.313 1.00 0.00 N ATOM 341 CA CYS A 23 1.902 -4.338 0.747 1.00 0.00 C ATOM 342 C CYS A 23 0.464 -4.773 0.500 1.00 0.00 C ATOM 343 O CYS A 23 -0.450 -4.376 1.228 1.00 0.00 O ATOM 344 CB CYS A 23 2.174 -3.010 0.038 1.00 0.00 C ATOM 345 SG CYS A 23 1.934 -1.562 1.114 1.00 0.00 S ATOM 0 H CYS A 23 3.353 -5.163 -0.532 1.00 0.00 H new ATOM 0 HA CYS A 23 2.057 -4.184 1.815 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.197 -3.009 -0.339 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.516 -2.925 -0.827 1.00 0.00 H new ATOM 350 N TYR A 24 0.275 -5.601 -0.524 1.00 0.00 N ATOM 351 CA TYR A 24 -1.023 -6.193 -0.808 1.00 0.00 C ATOM 352 C TYR A 24 -1.549 -6.920 0.422 1.00 0.00 C ATOM 353 O TYR A 24 -2.741 -6.895 0.691 1.00 0.00 O ATOM 354 CB TYR A 24 -0.930 -7.165 -1.998 1.00 0.00 C ATOM 355 CG TYR A 24 -2.267 -7.723 -2.437 1.00 0.00 C ATOM 356 CD1 TYR A 24 -2.794 -8.868 -1.852 1.00 0.00 C ATOM 357 CD2 TYR A 24 -2.997 -7.106 -3.441 1.00 0.00 C ATOM 358 CE1 TYR A 24 -4.012 -9.377 -2.252 1.00 0.00 C ATOM 359 CE2 TYR A 24 -4.215 -7.609 -3.848 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.720 -8.746 -3.251 1.00 0.00 C ATOM 361 OH TYR A 24 -5.937 -9.250 -3.650 1.00 0.00 O ATOM 0 H TYR A 24 1.012 -5.877 -1.173 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.715 -5.393 -1.070 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.467 -6.650 -2.840 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.272 -7.992 -1.729 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.241 -9.368 -1.071 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.605 -6.217 -3.912 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.409 -10.266 -1.784 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.771 -7.115 -4.631 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.306 -8.688 -4.363 1.00 0.00 H new ATOM 371 N GLN A 25 -0.653 -7.529 1.194 1.00 0.00 N ATOM 372 CA GLN A 25 -1.069 -8.312 2.357 1.00 0.00 C ATOM 373 C GLN A 25 -1.670 -7.398 3.430 1.00 0.00 C ATOM 374 O GLN A 25 -2.490 -7.832 4.237 1.00 0.00 O ATOM 375 CB GLN A 25 0.112 -9.130 2.932 1.00 0.00 C ATOM 376 CG GLN A 25 0.872 -8.434 4.063 1.00 0.00 C ATOM 377 CD GLN A 25 2.055 -9.242 4.563 1.00 0.00 C ATOM 378 OE1 GLN A 25 1.968 -10.560 4.461 1.00 0.00 O flip ATOM 379 NE2 GLN A 25 3.044 -8.682 5.035 1.00 0.00 N flip ATOM 0 H GLN A 25 0.355 -7.497 1.039 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.835 -9.017 2.034 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.267 -10.084 3.299 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.810 -9.353 2.125 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.223 -7.463 3.714 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.189 -8.247 4.892 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.073 -7.664 5.097 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.835 -9.236 5.365 1.00 0.00 H new ATOM 388 N MET A 26 -1.272 -6.128 3.418 1.00 0.00 N ATOM 389 CA MET A 26 -1.768 -5.161 4.388 1.00 0.00 C ATOM 390 C MET A 26 -3.024 -4.448 3.878 1.00 0.00 C ATOM 391 O MET A 26 -4.011 -4.332 4.601 1.00 0.00 O ATOM 392 CB MET A 26 -0.670 -4.137 4.717 1.00 0.00 C ATOM 393 CG MET A 26 -1.134 -2.974 5.594 1.00 0.00 C ATOM 394 SD MET A 26 0.168 -1.751 5.881 1.00 0.00 S ATOM 395 CE MET A 26 0.558 -1.232 4.207 1.00 0.00 C ATOM 0 H MET A 26 -0.607 -5.746 2.746 1.00 0.00 H new ATOM 0 HA MET A 26 -2.039 -5.702 5.295 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.150 -4.650 5.219 1.00 0.00 H new ATOM 0 HB3 MET A 26 -0.272 -3.737 3.784 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.987 -2.486 5.122 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.479 -3.362 6.552 1.00 0.00 H new ATOM 0 HE1 MET A 26 0.637 -0.145 4.172 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.506 -1.674 3.900 1.00 0.00 H new ATOM 0 HE3 MET A 26 -0.231 -1.561 3.531 1.00 0.00 H new ATOM 405 N CYS A 27 -2.990 -3.973 2.637 1.00 0.00 N ATOM 406 CA CYS A 27 -4.107 -3.196 2.088 1.00 0.00 C ATOM 407 C CYS A 27 -5.264 -4.090 1.612 1.00 0.00 C ATOM 408 O CYS A 27 -6.350 -3.586 1.318 1.00 0.00 O ATOM 409 CB CYS A 27 -3.636 -2.306 0.924 1.00 0.00 C ATOM 410 SG CYS A 27 -2.207 -1.237 1.315 1.00 0.00 S ATOM 0 H CYS A 27 -2.210 -4.108 1.993 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.477 -2.570 2.900 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.376 -2.943 0.079 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.467 -1.677 0.605 1.00 0.00 H new ATOM 415 N SER A 28 -5.043 -5.402 1.538 1.00 0.00 N ATOM 416 CA SER A 28 -6.074 -6.322 1.046 1.00 0.00 C ATOM 417 C SER A 28 -7.369 -6.296 1.882 1.00 0.00 C ATOM 418 O SER A 28 -8.443 -6.135 1.307 1.00 0.00 O ATOM 419 CB SER A 28 -5.527 -7.751 0.900 1.00 0.00 C ATOM 420 OG SER A 28 -4.676 -8.099 1.975 1.00 0.00 O ATOM 0 H SER A 28 -4.168 -5.851 1.809 1.00 0.00 H new ATOM 0 HA SER A 28 -6.351 -5.961 0.056 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.358 -8.455 0.851 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.980 -7.837 -0.039 1.00 0.00 H new ATOM 0 HG SER A 28 -3.743 -7.953 1.714 1.00 0.00 H new ATOM 426 N PRO A 29 -7.322 -6.439 3.232 1.00 0.00 N ATOM 427 CA PRO A 29 -8.538 -6.380 4.068 1.00 0.00 C ATOM 428 C PRO A 29 -9.257 -5.032 3.969 1.00 0.00 C ATOM 429 O PRO A 29 -10.405 -4.888 4.396 1.00 0.00 O ATOM 430 CB PRO A 29 -8.017 -6.604 5.492 1.00 0.00 C ATOM 431 CG PRO A 29 -6.712 -7.301 5.307 1.00 0.00 C ATOM 432 CD PRO A 29 -6.127 -6.719 4.049 1.00 0.00 C ATOM 0 HA PRO A 29 -9.275 -7.118 3.751 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.891 -5.660 6.022 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.710 -7.208 6.078 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -6.054 -7.136 6.160 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.851 -8.378 5.215 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -5.554 -5.814 4.251 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.454 -7.419 3.554 1.00 0.00 H new ATOM 440 N LEU A 30 -8.575 -4.058 3.389 1.00 0.00 N ATOM 441 CA LEU A 30 -9.120 -2.722 3.201 1.00 0.00 C ATOM 442 C LEU A 30 -9.831 -2.647 1.850 1.00 0.00 C ATOM 443 O LEU A 30 -11.038 -2.404 1.778 1.00 0.00 O ATOM 444 CB LEU A 30 -7.974 -1.690 3.259 1.00 0.00 C ATOM 445 CG LEU A 30 -8.363 -0.223 3.535 1.00 0.00 C ATOM 446 CD1 LEU A 30 -7.121 0.655 3.489 1.00 0.00 C ATOM 447 CD2 LEU A 30 -9.395 0.295 2.538 1.00 0.00 C ATOM 0 H LEU A 30 -7.625 -4.171 3.034 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.838 -2.501 3.991 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.273 -2.005 4.032 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.439 -1.725 2.310 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.814 -0.183 4.527 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.400 1.690 3.684 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.411 0.321 4.246 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.661 0.583 2.504 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.638 1.331 2.772 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.987 0.237 1.529 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.298 -0.312 2.600 1.00 0.00 H new ATOM 459 N GLU A 31 -9.066 -2.864 0.791 1.00 0.00 N ATOM 460 CA GLU A 31 -9.552 -2.684 -0.575 1.00 0.00 C ATOM 461 C GLU A 31 -10.412 -3.860 -1.043 1.00 0.00 C ATOM 462 O GLU A 31 -11.345 -3.680 -1.828 1.00 0.00 O ATOM 463 CB GLU A 31 -8.365 -2.501 -1.535 1.00 0.00 C ATOM 464 CG GLU A 31 -8.778 -2.258 -2.982 1.00 0.00 C ATOM 465 CD GLU A 31 -7.598 -2.260 -3.926 1.00 0.00 C ATOM 466 OE1 GLU A 31 -7.363 -1.235 -4.596 1.00 0.00 O ATOM 467 OE2 GLU A 31 -6.892 -3.288 -3.997 1.00 0.00 O ATOM 0 H GLU A 31 -8.094 -3.169 0.850 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.178 -1.792 -0.580 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.759 -1.662 -1.194 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.734 -3.388 -1.491 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.487 -3.027 -3.289 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.295 -1.301 -3.054 1.00 0.00 H new