USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=12 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 F(o=-1.1,f=0) USER MOD Single : A 5 GLN :FLIP amide:sc= 0 F(o=-0.6,f=0) USER MOD Single : A 7 LYS NZ :NH3+ -167:sc= -0.0325 (180deg=-0.213) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 150:sc= 0.00687 USER MOD Single : A 12 GLN :FLIP amide:sc= 0.0298 F(o=-2.7!,f=0.03) USER MOD Single : A 14 ASN : amide:sc= 0.28 X(o=0.28,f=-0.00017) USER MOD Single : A 16 ASN :FLIP amide:sc= 0 F(o=-0.76,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 162:sc= -0.0901 (180deg=-0.371) USER MOD Single : A 22 GLN : amide:sc= -4.5! C(o=-4.5!,f=-10!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN :FLIP amide:sc= -0.367 F(o=-0.87,f=-0.37) USER MOD Single : A 26 MET CE :methyl 159:sc= -0.357 (180deg=-1.14) USER MOD Single : A 28 SER OG : rot -83:sc= -2.28! USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -10.087 6.251 -1.267 1.00 0.00 N ATOM 36 CA GLN A 4 -8.904 7.075 -1.036 1.00 0.00 C ATOM 37 C GLN A 4 -7.917 6.376 -0.122 1.00 0.00 C ATOM 38 O GLN A 4 -6.717 6.435 -0.351 1.00 0.00 O ATOM 39 CB GLN A 4 -9.272 8.437 -0.445 1.00 0.00 C ATOM 40 CG GLN A 4 -9.990 9.374 -1.417 1.00 0.00 C ATOM 41 CD GLN A 4 -10.318 10.714 -0.788 1.00 0.00 C ATOM 42 OE1 GLN A 4 -10.544 10.721 0.518 1.00 0.00 O flip ATOM 43 NE2 GLN A 4 -10.368 11.739 -1.471 1.00 0.00 N flip ATOM 0 HA GLN A 4 -8.437 7.233 -2.008 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.907 8.281 0.427 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.363 8.925 -0.094 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.365 9.531 -2.296 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -10.910 8.902 -1.761 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.188 11.693 -2.474 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -10.590 12.633 -1.033 1.00 0.00 H new ATOM 52 N GLN A 5 -8.421 5.708 0.905 1.00 0.00 N ATOM 53 CA GLN A 5 -7.551 4.992 1.833 1.00 0.00 C ATOM 54 C GLN A 5 -6.822 3.866 1.122 1.00 0.00 C ATOM 55 O GLN A 5 -5.634 3.643 1.347 1.00 0.00 O ATOM 56 CB GLN A 5 -8.324 4.427 3.027 1.00 0.00 C ATOM 57 CG GLN A 5 -8.776 5.478 4.033 1.00 0.00 C ATOM 58 CD GLN A 5 -9.335 4.869 5.305 1.00 0.00 C ATOM 59 OE1 GLN A 5 -9.922 3.684 5.198 1.00 0.00 O flip ATOM 60 NE2 GLN A 5 -9.232 5.457 6.382 1.00 0.00 N flip ATOM 0 H GLN A 5 -9.417 5.645 1.118 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.828 5.715 2.210 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.200 3.893 2.658 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -7.697 3.697 3.539 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.933 6.122 4.283 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -9.535 6.111 3.574 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.774 6.367 6.424 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.605 5.034 7.232 1.00 0.00 H new ATOM 69 N ALA A 6 -7.538 3.168 0.256 1.00 0.00 N ATOM 70 CA ALA A 6 -6.941 2.095 -0.517 1.00 0.00 C ATOM 71 C ALA A 6 -5.889 2.644 -1.466 1.00 0.00 C ATOM 72 O ALA A 6 -4.781 2.114 -1.551 1.00 0.00 O ATOM 73 CB ALA A 6 -7.999 1.327 -1.290 1.00 0.00 C ATOM 0 H ALA A 6 -8.529 3.325 0.072 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.460 1.407 0.178 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.525 0.529 -1.861 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.718 0.897 -0.593 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.514 2.004 -1.972 1.00 0.00 H new ATOM 79 N LYS A 7 -6.227 3.725 -2.155 1.00 0.00 N ATOM 80 CA LYS A 7 -5.308 4.326 -3.108 1.00 0.00 C ATOM 81 C LYS A 7 -4.110 4.919 -2.375 1.00 0.00 C ATOM 82 O LYS A 7 -2.978 4.806 -2.836 1.00 0.00 O ATOM 83 CB LYS A 7 -6.012 5.401 -3.947 1.00 0.00 C ATOM 84 CG LYS A 7 -5.149 5.961 -5.072 1.00 0.00 C ATOM 85 CD LYS A 7 -4.752 4.869 -6.069 1.00 0.00 C ATOM 86 CE LYS A 7 -3.901 5.426 -7.211 1.00 0.00 C ATOM 87 NZ LYS A 7 -4.617 6.475 -7.986 1.00 0.00 N ATOM 0 H LYS A 7 -7.126 4.201 -2.072 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.957 3.548 -3.786 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.921 4.978 -4.374 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.317 6.218 -3.293 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.693 6.750 -5.592 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.252 6.416 -4.652 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.197 4.087 -5.550 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.650 4.405 -6.477 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.979 5.842 -6.805 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.617 4.613 -7.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.103 6.666 -8.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.578 6.146 -8.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.672 7.347 -7.422 1.00 0.00 H new ATOM 101 N TYR A 8 -4.365 5.524 -1.218 1.00 0.00 N ATOM 102 CA TYR A 8 -3.306 6.103 -0.404 1.00 0.00 C ATOM 103 C TYR A 8 -2.346 5.017 0.062 1.00 0.00 C ATOM 104 O TYR A 8 -1.130 5.206 0.047 1.00 0.00 O ATOM 105 CB TYR A 8 -3.892 6.837 0.807 1.00 0.00 C ATOM 106 CG TYR A 8 -2.875 7.636 1.587 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.561 8.936 1.224 1.00 0.00 C ATOM 108 CD2 TYR A 8 -2.231 7.088 2.688 1.00 0.00 C ATOM 109 CE1 TYR A 8 -1.631 9.669 1.932 1.00 0.00 C ATOM 110 CE2 TYR A 8 -1.302 7.813 3.403 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.005 9.104 3.022 1.00 0.00 C ATOM 112 OH TYR A 8 -0.073 9.830 3.727 1.00 0.00 O ATOM 0 H TYR A 8 -5.300 5.625 -0.824 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.761 6.822 -1.015 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.682 7.506 0.467 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.355 6.108 1.472 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.053 9.383 0.373 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.462 6.077 2.989 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.395 10.680 1.634 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -0.810 7.372 4.257 1.00 0.00 H new ATOM 0 HH TYR A 8 0.273 9.288 4.466 1.00 0.00 H new ATOM 122 N CYS A 9 -2.897 3.878 0.471 1.00 0.00 N ATOM 123 CA CYS A 9 -2.074 2.758 0.902 1.00 0.00 C ATOM 124 C CYS A 9 -1.164 2.293 -0.222 1.00 0.00 C ATOM 125 O CYS A 9 0.053 2.277 -0.075 1.00 0.00 O ATOM 126 CB CYS A 9 -2.925 1.578 1.387 1.00 0.00 C ATOM 127 SG CYS A 9 -1.934 0.086 1.719 1.00 0.00 S ATOM 0 H CYS A 9 -3.902 3.709 0.512 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.469 3.113 1.737 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.455 1.866 2.295 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.681 1.348 0.636 1.00 0.00 H new ATOM 132 N TYR A 10 -1.757 1.949 -1.355 1.00 0.00 N ATOM 133 CA TYR A 10 -1.002 1.394 -2.474 1.00 0.00 C ATOM 134 C TYR A 10 -0.080 2.433 -3.103 1.00 0.00 C ATOM 135 O TYR A 10 0.854 2.088 -3.827 1.00 0.00 O ATOM 136 CB TYR A 10 -1.951 0.810 -3.522 1.00 0.00 C ATOM 137 CG TYR A 10 -2.589 -0.484 -3.081 1.00 0.00 C ATOM 138 CD1 TYR A 10 -3.890 -0.527 -2.593 1.00 0.00 C ATOM 139 CD2 TYR A 10 -1.877 -1.668 -3.148 1.00 0.00 C ATOM 140 CE1 TYR A 10 -4.457 -1.718 -2.185 1.00 0.00 C ATOM 141 CE2 TYR A 10 -2.436 -2.859 -2.746 1.00 0.00 C ATOM 142 CZ TYR A 10 -3.726 -2.882 -2.265 1.00 0.00 C ATOM 143 OH TYR A 10 -4.284 -4.073 -1.857 1.00 0.00 O ATOM 0 H TYR A 10 -2.758 2.043 -1.526 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.374 0.593 -2.084 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.732 1.537 -3.743 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.402 0.641 -4.448 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.466 0.385 -2.532 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.864 -1.657 -3.523 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.468 -1.736 -1.805 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.865 -3.773 -2.808 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.897 -4.810 -2.375 1.00 0.00 H new ATOM 153 N GLU A 11 -0.357 3.699 -2.847 1.00 0.00 N ATOM 154 CA GLU A 11 0.520 4.770 -3.280 1.00 0.00 C ATOM 155 C GLU A 11 1.718 4.904 -2.333 1.00 0.00 C ATOM 156 O GLU A 11 2.870 4.807 -2.758 1.00 0.00 O ATOM 157 CB GLU A 11 -0.259 6.092 -3.358 1.00 0.00 C ATOM 158 CG GLU A 11 0.577 7.285 -3.782 1.00 0.00 C ATOM 159 CD GLU A 11 -0.204 8.575 -3.699 1.00 0.00 C ATOM 160 OE1 GLU A 11 -0.952 8.886 -4.648 1.00 0.00 O ATOM 161 OE2 GLU A 11 -0.086 9.283 -2.678 1.00 0.00 O ATOM 0 H GLU A 11 -1.185 4.010 -2.340 1.00 0.00 H new ATOM 0 HA GLU A 11 0.899 4.530 -4.273 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.084 5.973 -4.060 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.698 6.299 -2.382 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.461 7.354 -3.147 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.929 7.138 -4.803 1.00 0.00 H new ATOM 168 N GLN A 12 1.445 5.094 -1.044 1.00 0.00 N ATOM 169 CA GLN A 12 2.484 5.418 -0.081 1.00 0.00 C ATOM 170 C GLN A 12 3.244 4.188 0.402 1.00 0.00 C ATOM 171 O GLN A 12 4.343 4.321 0.930 1.00 0.00 O ATOM 172 CB GLN A 12 1.874 6.165 1.106 1.00 0.00 C ATOM 173 CG GLN A 12 1.232 7.482 0.706 1.00 0.00 C ATOM 174 CD GLN A 12 2.210 8.642 0.678 1.00 0.00 C ATOM 175 OE1 GLN A 12 3.475 8.355 0.429 1.00 0.00 O flip ATOM 176 NE2 GLN A 12 1.829 9.792 0.890 1.00 0.00 N flip ATOM 0 H GLN A 12 0.508 5.028 -0.646 1.00 0.00 H new ATOM 0 HA GLN A 12 3.208 6.056 -0.588 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.126 5.531 1.582 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.650 6.355 1.848 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.780 7.373 -0.280 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.426 7.712 1.403 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.844 9.976 1.079 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.498 10.562 0.877 1.00 0.00 H new ATOM 185 N CYS A 13 2.669 3.002 0.223 1.00 0.00 N ATOM 186 CA CYS A 13 3.277 1.767 0.730 1.00 0.00 C ATOM 187 C CYS A 13 4.718 1.620 0.240 1.00 0.00 C ATOM 188 O CYS A 13 5.639 1.465 1.041 1.00 0.00 O ATOM 189 CB CYS A 13 2.433 0.537 0.330 1.00 0.00 C ATOM 190 SG CYS A 13 2.303 0.246 -1.468 1.00 0.00 S ATOM 0 H CYS A 13 1.785 2.866 -0.268 1.00 0.00 H new ATOM 0 HA CYS A 13 3.299 1.827 1.818 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.864 -0.349 0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.429 0.655 0.738 1.00 0.00 H new ATOM 195 N ASN A 14 4.917 1.700 -1.067 1.00 0.00 N ATOM 196 CA ASN A 14 6.264 1.605 -1.633 1.00 0.00 C ATOM 197 C ASN A 14 7.073 2.866 -1.344 1.00 0.00 C ATOM 198 O ASN A 14 8.297 2.811 -1.223 1.00 0.00 O ATOM 199 CB ASN A 14 6.226 1.340 -3.143 1.00 0.00 C ATOM 200 CG ASN A 14 7.622 1.214 -3.740 1.00 0.00 C ATOM 201 OD1 ASN A 14 8.166 2.188 -4.268 1.00 0.00 O ATOM 202 ND2 ASN A 14 8.234 0.042 -3.630 1.00 0.00 N ATOM 0 H ASN A 14 4.174 1.829 -1.754 1.00 0.00 H new ATOM 0 HA ASN A 14 6.753 0.758 -1.151 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.666 0.425 -3.336 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.692 2.151 -3.639 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.182 -0.074 -3.987 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.756 -0.743 -3.188 1.00 0.00 H new ATOM 209 N VAL A 15 6.387 3.997 -1.214 1.00 0.00 N ATOM 210 CA VAL A 15 7.056 5.260 -0.943 1.00 0.00 C ATOM 211 C VAL A 15 7.687 5.231 0.444 1.00 0.00 C ATOM 212 O VAL A 15 8.782 5.755 0.647 1.00 0.00 O ATOM 213 CB VAL A 15 6.093 6.466 -1.064 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.791 7.758 -0.660 1.00 0.00 C ATOM 215 CG2 VAL A 15 5.553 6.585 -2.486 1.00 0.00 C ATOM 0 H VAL A 15 5.372 4.063 -1.292 1.00 0.00 H new ATOM 0 HA VAL A 15 7.834 5.386 -1.695 1.00 0.00 H new ATOM 0 HB VAL A 15 5.256 6.296 -0.386 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.095 8.592 -0.753 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.129 7.681 0.373 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.649 7.927 -1.311 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.878 7.439 -2.549 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.382 6.726 -3.179 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.012 5.675 -2.747 1.00 0.00 H new ATOM 225 N ASN A 16 7.002 4.601 1.393 1.00 0.00 N ATOM 226 CA ASN A 16 7.562 4.424 2.726 1.00 0.00 C ATOM 227 C ASN A 16 8.705 3.415 2.653 1.00 0.00 C ATOM 228 O ASN A 16 9.875 3.798 2.703 1.00 0.00 O ATOM 229 CB ASN A 16 6.485 3.941 3.711 1.00 0.00 C ATOM 230 CG ASN A 16 5.317 4.903 3.845 1.00 0.00 C ATOM 231 OD1 ASN A 16 5.586 6.194 3.746 1.00 0.00 O flip ATOM 232 ND2 ASN A 16 4.177 4.484 4.052 1.00 0.00 N flip ATOM 0 H ASN A 16 6.069 4.209 1.266 1.00 0.00 H new ATOM 0 HA ASN A 16 7.939 5.381 3.087 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.112 2.971 3.383 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.939 3.793 4.691 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.007 3.481 4.122 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.403 5.140 4.153 1.00 0.00 H new ATOM 239 N LYS A 17 8.351 2.137 2.500 1.00 0.00 N ATOM 240 CA LYS A 17 9.301 1.087 2.137 1.00 0.00 C ATOM 241 C LYS A 17 8.613 -0.277 2.142 1.00 0.00 C ATOM 242 O LYS A 17 8.706 -1.011 3.131 1.00 0.00 O ATOM 243 CB LYS A 17 10.486 1.033 3.106 1.00 0.00 C ATOM 244 CG LYS A 17 11.512 -0.031 2.729 1.00 0.00 C ATOM 245 CD LYS A 17 12.559 -0.225 3.826 1.00 0.00 C ATOM 246 CE LYS A 17 11.959 -0.891 5.061 1.00 0.00 C ATOM 247 NZ LYS A 17 11.404 -2.239 4.763 1.00 0.00 N ATOM 0 H LYS A 17 7.396 1.802 2.625 1.00 0.00 H new ATOM 0 HA LYS A 17 9.670 1.324 1.139 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.973 2.008 3.131 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.117 0.835 4.112 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.003 -0.976 2.541 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.007 0.254 1.801 1.00 0.00 H new ATOM 0 HD2 LYS A 17 13.378 -0.834 3.445 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.982 0.741 4.102 1.00 0.00 H new ATOM 0 HE2 LYS A 17 12.725 -0.978 5.832 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.170 -0.257 5.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.290 -2.771 5.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.479 -2.139 4.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.055 -2.751 4.133 1.00 0.00 H new ATOM 261 N VAL A 18 7.941 -0.642 1.051 1.00 0.00 N ATOM 262 CA VAL A 18 7.366 -1.981 0.932 1.00 0.00 C ATOM 263 C VAL A 18 7.223 -2.349 -0.550 1.00 0.00 C ATOM 264 O VAL A 18 6.948 -1.486 -1.389 1.00 0.00 O ATOM 265 CB VAL A 18 5.967 -2.141 1.639 1.00 0.00 C ATOM 266 CG1 VAL A 18 5.779 -1.195 2.821 1.00 0.00 C ATOM 267 CG2 VAL A 18 4.830 -1.990 0.654 1.00 0.00 C ATOM 0 H VAL A 18 7.782 -0.037 0.245 1.00 0.00 H new ATOM 0 HA VAL A 18 8.055 -2.654 1.443 1.00 0.00 H new ATOM 0 HB VAL A 18 5.951 -3.154 2.040 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.796 -1.356 3.263 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.549 -1.388 3.568 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.858 -0.164 2.478 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.880 -2.106 1.175 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.874 -1.002 0.196 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.915 -2.753 -0.120 1.00 0.00 H new ATOM 277 N PRO A 19 7.469 -3.621 -0.899 1.00 0.00 N ATOM 278 CA PRO A 19 7.140 -4.157 -2.223 1.00 0.00 C ATOM 279 C PRO A 19 5.625 -4.202 -2.439 1.00 0.00 C ATOM 280 O PRO A 19 4.871 -4.308 -1.473 1.00 0.00 O ATOM 281 CB PRO A 19 7.713 -5.581 -2.201 1.00 0.00 C ATOM 282 CG PRO A 19 8.653 -5.616 -1.044 1.00 0.00 C ATOM 283 CD PRO A 19 8.125 -4.618 -0.051 1.00 0.00 C ATOM 0 HA PRO A 19 7.546 -3.544 -3.028 1.00 0.00 H new ATOM 0 HB2 PRO A 19 6.921 -6.321 -2.085 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.230 -5.810 -3.133 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.698 -6.614 -0.608 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.665 -5.358 -1.356 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.425 -5.076 0.648 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.926 -4.178 0.543 1.00 0.00 H new ATOM 291 N PHE A 20 5.176 -4.138 -3.692 1.00 0.00 N ATOM 292 CA PHE A 20 3.737 -4.111 -3.988 1.00 0.00 C ATOM 293 C PHE A 20 3.018 -5.326 -3.401 1.00 0.00 C ATOM 294 O PHE A 20 1.894 -5.210 -2.906 1.00 0.00 O ATOM 295 CB PHE A 20 3.483 -4.041 -5.496 1.00 0.00 C ATOM 296 CG PHE A 20 2.045 -3.772 -5.837 1.00 0.00 C ATOM 297 CD1 PHE A 20 1.578 -2.474 -5.934 1.00 0.00 C ATOM 298 CD2 PHE A 20 1.160 -4.818 -6.056 1.00 0.00 C ATOM 299 CE1 PHE A 20 0.257 -2.218 -6.243 1.00 0.00 C ATOM 300 CE2 PHE A 20 -0.162 -4.569 -6.365 1.00 0.00 C ATOM 301 CZ PHE A 20 -0.614 -3.268 -6.461 1.00 0.00 C ATOM 0 H PHE A 20 5.779 -4.104 -4.514 1.00 0.00 H new ATOM 0 HA PHE A 20 3.335 -3.212 -3.520 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.106 -3.258 -5.928 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.790 -4.981 -5.955 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.255 -1.650 -5.766 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.509 -5.837 -5.984 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.095 -1.199 -6.314 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.842 -5.391 -6.532 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.647 -3.071 -6.706 1.00 0.00 H new ATOM 311 N ASP A 21 3.664 -6.488 -3.447 1.00 0.00 N ATOM 312 CA ASP A 21 3.093 -7.700 -2.861 1.00 0.00 C ATOM 313 C ASP A 21 2.833 -7.499 -1.369 1.00 0.00 C ATOM 314 O ASP A 21 1.828 -7.969 -0.834 1.00 0.00 O ATOM 315 CB ASP A 21 4.007 -8.916 -3.082 1.00 0.00 C ATOM 316 CG ASP A 21 5.404 -8.733 -2.519 1.00 0.00 C ATOM 317 OD1 ASP A 21 6.320 -8.378 -3.294 1.00 0.00 O ATOM 318 OD2 ASP A 21 5.594 -8.948 -1.306 1.00 0.00 O ATOM 0 H ASP A 21 4.578 -6.617 -3.881 1.00 0.00 H new ATOM 0 HA ASP A 21 2.146 -7.897 -3.363 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.550 -9.792 -2.622 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.078 -9.118 -4.151 1.00 0.00 H new ATOM 323 N GLN A 22 3.733 -6.780 -0.708 1.00 0.00 N ATOM 324 CA GLN A 22 3.558 -6.452 0.695 1.00 0.00 C ATOM 325 C GLN A 22 2.465 -5.395 0.861 1.00 0.00 C ATOM 326 O GLN A 22 1.727 -5.414 1.849 1.00 0.00 O ATOM 327 CB GLN A 22 4.873 -5.975 1.318 1.00 0.00 C ATOM 328 CG GLN A 22 4.761 -5.674 2.804 1.00 0.00 C ATOM 329 CD GLN A 22 6.083 -5.258 3.419 1.00 0.00 C ATOM 330 OE1 GLN A 22 6.940 -4.685 2.756 1.00 0.00 O ATOM 331 NE2 GLN A 22 6.257 -5.546 4.695 1.00 0.00 N ATOM 0 H GLN A 22 4.590 -6.415 -1.124 1.00 0.00 H new ATOM 0 HA GLN A 22 3.250 -7.356 1.220 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.637 -6.738 1.166 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.209 -5.078 0.797 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.029 -4.881 2.955 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.386 -6.557 3.322 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.521 -6.024 5.215 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.127 -5.291 5.161 1.00 0.00 H new ATOM 340 N CYS A 23 2.352 -4.478 -0.109 1.00 0.00 N ATOM 341 CA CYS A 23 1.242 -3.525 -0.120 1.00 0.00 C ATOM 342 C CYS A 23 -0.075 -4.292 -0.087 1.00 0.00 C ATOM 343 O CYS A 23 -0.984 -3.966 0.682 1.00 0.00 O ATOM 344 CB CYS A 23 1.259 -2.615 -1.370 1.00 0.00 C ATOM 345 SG CYS A 23 2.810 -1.711 -1.681 1.00 0.00 S ATOM 0 H CYS A 23 3.007 -4.379 -0.885 1.00 0.00 H new ATOM 0 HA CYS A 23 1.348 -2.887 0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.038 -3.228 -2.244 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.451 -1.889 -1.277 1.00 0.00 H new ATOM 350 N TYR A 24 -0.152 -5.332 -0.914 1.00 0.00 N ATOM 351 CA TYR A 24 -1.336 -6.168 -0.989 1.00 0.00 C ATOM 352 C TYR A 24 -1.567 -6.906 0.323 1.00 0.00 C ATOM 353 O TYR A 24 -2.690 -6.994 0.790 1.00 0.00 O ATOM 354 CB TYR A 24 -1.228 -7.180 -2.140 1.00 0.00 C ATOM 355 CG TYR A 24 -2.517 -7.925 -2.389 1.00 0.00 C ATOM 356 CD1 TYR A 24 -3.516 -7.371 -3.173 1.00 0.00 C ATOM 357 CD2 TYR A 24 -2.740 -9.177 -1.832 1.00 0.00 C ATOM 358 CE1 TYR A 24 -4.702 -8.040 -3.396 1.00 0.00 C ATOM 359 CE2 TYR A 24 -3.922 -9.854 -2.051 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.900 -9.282 -2.833 1.00 0.00 C ATOM 361 OH TYR A 24 -6.083 -9.952 -3.050 1.00 0.00 O ATOM 0 H TYR A 24 0.600 -5.613 -1.543 1.00 0.00 H new ATOM 0 HA TYR A 24 -2.185 -5.512 -1.179 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.934 -6.657 -3.050 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.438 -7.896 -1.915 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.364 -6.398 -3.617 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.976 -9.628 -1.217 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -5.471 -7.593 -4.008 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.079 -10.828 -1.611 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.061 -10.814 -2.584 1.00 0.00 H new ATOM 371 N GLN A 25 -0.507 -7.403 0.940 1.00 0.00 N ATOM 372 CA GLN A 25 -0.661 -8.233 2.135 1.00 0.00 C ATOM 373 C GLN A 25 -1.268 -7.431 3.278 1.00 0.00 C ATOM 374 O GLN A 25 -2.068 -7.950 4.057 1.00 0.00 O ATOM 375 CB GLN A 25 0.677 -8.844 2.579 1.00 0.00 C ATOM 376 CG GLN A 25 1.183 -9.972 1.668 1.00 0.00 C ATOM 377 CD GLN A 25 0.141 -11.052 1.446 1.00 0.00 C ATOM 378 OE1 GLN A 25 -0.633 -10.919 0.381 1.00 0.00 O flip ATOM 379 NE2 GLN A 25 0.047 -12.011 2.213 1.00 0.00 N flip ATOM 0 H GLN A 25 0.457 -7.252 0.643 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.337 -9.048 1.874 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.429 -8.056 2.616 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.569 -9.230 3.593 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.478 -9.553 0.706 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.075 -10.418 2.108 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.662 -12.078 3.024 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.646 -12.738 2.037 1.00 0.00 H new ATOM 388 N MET A 26 -0.907 -6.162 3.355 1.00 0.00 N ATOM 389 CA MET A 26 -1.381 -5.301 4.426 1.00 0.00 C ATOM 390 C MET A 26 -2.761 -4.716 4.120 1.00 0.00 C ATOM 391 O MET A 26 -3.631 -4.675 4.990 1.00 0.00 O ATOM 392 CB MET A 26 -0.361 -4.180 4.657 1.00 0.00 C ATOM 393 CG MET A 26 -0.852 -3.044 5.548 1.00 0.00 C ATOM 394 SD MET A 26 0.394 -1.753 5.768 1.00 0.00 S ATOM 395 CE MET A 26 0.860 -1.402 4.071 1.00 0.00 C ATOM 0 H MET A 26 -0.286 -5.704 2.688 1.00 0.00 H new ATOM 0 HA MET A 26 -1.484 -5.901 5.330 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.536 -4.610 5.102 1.00 0.00 H new ATOM 0 HB3 MET A 26 -0.071 -3.766 3.691 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.751 -2.607 5.113 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.132 -3.445 6.522 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.315 -0.413 4.016 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.575 -2.150 3.728 1.00 0.00 H new ATOM 0 HE3 MET A 26 -0.026 -1.429 3.437 1.00 0.00 H new ATOM 405 N CYS A 27 -2.971 -4.271 2.890 1.00 0.00 N ATOM 406 CA CYS A 27 -4.201 -3.557 2.550 1.00 0.00 C ATOM 407 C CYS A 27 -5.204 -4.401 1.764 1.00 0.00 C ATOM 408 O CYS A 27 -6.217 -3.879 1.295 1.00 0.00 O ATOM 409 CB CYS A 27 -3.883 -2.246 1.824 1.00 0.00 C ATOM 410 SG CYS A 27 -3.113 -1.019 2.932 1.00 0.00 S ATOM 0 H CYS A 27 -2.317 -4.388 2.116 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.692 -3.326 3.495 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.215 -2.448 0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.800 -1.831 1.406 1.00 0.00 H new ATOM 415 N SER A 28 -4.935 -5.692 1.598 1.00 0.00 N ATOM 416 CA SER A 28 -5.926 -6.591 1.012 1.00 0.00 C ATOM 417 C SER A 28 -7.252 -6.574 1.798 1.00 0.00 C ATOM 418 O SER A 28 -8.307 -6.442 1.187 1.00 0.00 O ATOM 419 CB SER A 28 -5.380 -8.021 0.852 1.00 0.00 C ATOM 420 OG SER A 28 -4.586 -8.415 1.962 1.00 0.00 O ATOM 0 H SER A 28 -4.053 -6.135 1.856 1.00 0.00 H new ATOM 0 HA SER A 28 -6.141 -6.216 0.011 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.212 -8.716 0.737 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.785 -8.082 -0.059 1.00 0.00 H new ATOM 0 HG SER A 28 -3.675 -8.072 1.851 1.00 0.00 H new ATOM 426 N PRO A 29 -7.243 -6.680 3.154 1.00 0.00 N ATOM 427 CA PRO A 29 -8.475 -6.556 3.961 1.00 0.00 C ATOM 428 C PRO A 29 -9.132 -5.177 3.836 1.00 0.00 C ATOM 429 O PRO A 29 -10.271 -4.973 4.259 1.00 0.00 O ATOM 430 CB PRO A 29 -7.993 -6.779 5.398 1.00 0.00 C ATOM 431 CG PRO A 29 -6.724 -7.546 5.249 1.00 0.00 C ATOM 432 CD PRO A 29 -6.080 -6.996 4.007 1.00 0.00 C ATOM 0 HA PRO A 29 -9.236 -7.265 3.633 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.827 -5.833 5.913 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.727 -7.335 5.981 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -6.080 -7.416 6.118 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.918 -8.614 5.153 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -5.481 -6.111 4.219 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.418 -7.724 3.537 1.00 0.00 H new ATOM 440 N LEU A 30 -8.404 -4.238 3.251 1.00 0.00 N ATOM 441 CA LEU A 30 -8.882 -2.875 3.073 1.00 0.00 C ATOM 442 C LEU A 30 -9.611 -2.768 1.737 1.00 0.00 C ATOM 443 O LEU A 30 -10.798 -2.444 1.685 1.00 0.00 O ATOM 444 CB LEU A 30 -7.686 -1.899 3.112 1.00 0.00 C ATOM 445 CG LEU A 30 -7.993 -0.416 3.409 1.00 0.00 C ATOM 446 CD1 LEU A 30 -6.702 0.392 3.389 1.00 0.00 C ATOM 447 CD2 LEU A 30 -8.986 0.174 2.414 1.00 0.00 C ATOM 0 H LEU A 30 -7.465 -4.399 2.886 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.572 -2.616 3.876 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.984 -2.256 3.866 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.176 -1.952 2.150 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.448 -0.366 4.398 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.924 1.438 3.599 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.020 0.007 4.147 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.237 0.310 2.407 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.172 1.219 2.662 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.575 0.108 1.407 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.922 -0.382 2.461 1.00 0.00 H new ATOM 459 N GLU A 31 -8.888 -3.057 0.667 1.00 0.00 N ATOM 460 CA GLU A 31 -9.409 -2.895 -0.689 1.00 0.00 C ATOM 461 C GLU A 31 -10.298 -4.079 -1.081 1.00 0.00 C ATOM 462 O GLU A 31 -11.349 -3.896 -1.690 1.00 0.00 O ATOM 463 CB GLU A 31 -8.238 -2.726 -1.677 1.00 0.00 C ATOM 464 CG GLU A 31 -8.604 -2.060 -3.010 1.00 0.00 C ATOM 465 CD GLU A 31 -9.387 -2.957 -3.942 1.00 0.00 C ATOM 466 OE1 GLU A 31 -8.837 -3.990 -4.371 1.00 0.00 O ATOM 467 OE2 GLU A 31 -10.545 -2.619 -4.274 1.00 0.00 O ATOM 0 H GLU A 31 -7.931 -3.408 0.708 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.029 -1.999 -0.725 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.459 -2.136 -1.195 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.812 -3.708 -1.884 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.188 -1.162 -2.809 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.689 -1.741 -3.510 1.00 0.00 H new