USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 235 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 TYR OH : rot 110:sc= 0.0874 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.26 X(o=-1.2,f=-1.4!) USER MOD Set 2.1: A 24 THR OG1 : rot -6:sc= 1.71 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.779 K(o=2.5,f=1.1) USER MOD Set 3.1: A 2 GLN : amide:sc= -0.0485 K(o=-0.78,f=-4.2!) USER MOD Set 3.2: A 13 TYR OH : rot 180:sc= -0.734 USER MOD Single : A 1 THR N :NH3+ 137:sc= 0.259 (180deg=0.0224) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.116 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS :FLIP no HE2:sc= 0.26 F(o=-1.6,f=0.26) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.997 K(o=1,f=-1.3) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0247 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -42:sc= 0.221 USER MOD Single : A 29 ASN :FLIP amide:sc= 0 F(o=-0.64,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 159:sc= 0.624 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.958 2.438 8.998 1.00 0.00 N ATOM 2 CA THR A 1 3.924 3.209 8.358 1.00 0.00 C ATOM 3 C THR A 1 4.193 3.189 6.855 1.00 0.00 C ATOM 4 O THR A 1 5.340 3.273 6.441 1.00 0.00 O ATOM 5 CB THR A 1 3.987 4.646 8.906 1.00 0.00 C ATOM 6 OG1 THR A 1 4.102 4.577 10.343 1.00 0.00 O ATOM 7 CG2 THR A 1 2.734 5.425 8.564 1.00 0.00 C ATOM 0 H1 THR A 1 5.284 2.935 9.851 1.00 0.00 H new ATOM 0 H2 THR A 1 4.582 1.506 9.264 1.00 0.00 H new ATOM 0 H3 THR A 1 5.756 2.315 8.342 1.00 0.00 H new ATOM 0 HA THR A 1 2.932 2.801 8.553 1.00 0.00 H new ATOM 0 HB THR A 1 4.842 5.152 8.457 1.00 0.00 H new ATOM 0 HG1 THR A 1 4.145 5.484 10.712 1.00 0.00 H new ATOM 0 HG21 THR A 1 2.812 6.435 8.966 1.00 0.00 H new ATOM 0 HG22 THR A 1 2.620 5.473 7.481 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.867 4.928 8.998 1.00 0.00 H new ATOM 17 N GLN A 2 3.167 3.044 6.051 1.00 0.00 N ATOM 18 CA GLN A 2 3.354 2.972 4.631 1.00 0.00 C ATOM 19 C GLN A 2 3.479 4.372 4.065 1.00 0.00 C ATOM 20 O GLN A 2 2.619 5.229 4.302 1.00 0.00 O ATOM 21 CB GLN A 2 2.216 2.201 3.959 1.00 0.00 C ATOM 22 CG GLN A 2 2.440 1.964 2.475 1.00 0.00 C ATOM 23 CD GLN A 2 3.754 1.260 2.186 1.00 0.00 C ATOM 24 OE1 GLN A 2 4.781 1.903 2.001 1.00 0.00 O ATOM 25 NE2 GLN A 2 3.737 -0.034 2.124 1.00 0.00 N ATOM 0 H GLN A 2 2.197 2.974 6.360 1.00 0.00 H new ATOM 0 HA GLN A 2 4.274 2.425 4.425 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.094 1.240 4.458 1.00 0.00 H new ATOM 0 HB3 GLN A 2 1.285 2.751 4.095 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.618 1.368 2.078 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.422 2.920 1.952 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.866 -0.541 2.283 1.00 0.00 H new ATOM 0 HE22 GLN A 2 4.594 -0.546 1.916 1.00 0.00 H new ATOM 34 N SER A 3 4.552 4.609 3.362 1.00 0.00 N ATOM 35 CA SER A 3 4.817 5.894 2.808 1.00 0.00 C ATOM 36 C SER A 3 3.974 6.144 1.546 1.00 0.00 C ATOM 37 O SER A 3 3.298 5.232 1.028 1.00 0.00 O ATOM 38 CB SER A 3 6.327 6.064 2.523 1.00 0.00 C ATOM 39 OG SER A 3 6.820 5.304 1.364 1.00 0.00 O ATOM 0 H SER A 3 5.266 3.909 3.160 1.00 0.00 H new ATOM 0 HA SER A 3 4.528 6.645 3.543 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.537 7.122 2.363 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.887 5.758 3.407 1.00 0.00 H new ATOM 0 HG SER A 3 7.780 5.466 1.251 1.00 0.00 H new ATOM 44 N HIS A 4 4.014 7.370 1.070 1.00 0.00 N ATOM 45 CA HIS A 4 3.279 7.795 -0.101 1.00 0.00 C ATOM 46 C HIS A 4 3.743 6.971 -1.319 1.00 0.00 C ATOM 47 O HIS A 4 4.947 6.815 -1.535 1.00 0.00 O ATOM 48 CB HIS A 4 3.537 9.300 -0.309 1.00 0.00 C ATOM 49 CG HIS A 4 2.595 10.009 -1.238 1.00 0.00 C ATOM 50 ND1 HIS A 4 1.337 9.711 -1.643 1.00 0.00 N flip ATOM 51 CD2 HIS A 4 2.885 11.222 -1.792 1.00 0.00 C flip ATOM 52 CE1 HIS A 4 0.911 10.748 -2.421 1.00 0.00 C flip ATOM 53 NE2 HIS A 4 1.862 11.644 -2.493 1.00 0.00 N flip ATOM 0 H HIS A 4 4.569 8.113 1.495 1.00 0.00 H new ATOM 0 HA HIS A 4 2.209 7.632 0.025 1.00 0.00 H new ATOM 0 HB2 HIS A 4 3.496 9.793 0.663 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.551 9.425 -0.688 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.808 8.870 -1.410 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.817 11.754 -1.671 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -0.055 10.818 -2.900 1.00 0.00 H new ATOM 62 N TYR A 5 2.770 6.422 -2.062 1.00 0.00 N ATOM 63 CA TYR A 5 2.993 5.558 -3.246 1.00 0.00 C ATOM 64 C TYR A 5 3.417 4.137 -2.881 1.00 0.00 C ATOM 65 O TYR A 5 3.829 3.361 -3.743 1.00 0.00 O ATOM 66 CB TYR A 5 3.918 6.174 -4.317 1.00 0.00 C ATOM 67 CG TYR A 5 3.303 7.340 -5.067 1.00 0.00 C ATOM 68 CD1 TYR A 5 3.367 8.632 -4.572 1.00 0.00 C ATOM 69 CD2 TYR A 5 2.651 7.137 -6.277 1.00 0.00 C ATOM 70 CE1 TYR A 5 2.794 9.685 -5.257 1.00 0.00 C ATOM 71 CE2 TYR A 5 2.079 8.186 -6.969 1.00 0.00 C ATOM 72 CZ TYR A 5 2.151 9.457 -6.453 1.00 0.00 C ATOM 73 OH TYR A 5 1.579 10.514 -7.137 1.00 0.00 O ATOM 0 H TYR A 5 1.781 6.566 -1.857 1.00 0.00 H new ATOM 0 HA TYR A 5 2.010 5.488 -3.711 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.839 6.508 -3.838 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.194 5.400 -5.033 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.873 8.819 -3.636 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.590 6.139 -6.684 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.850 10.686 -4.855 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.578 8.008 -7.909 1.00 0.00 H new ATOM 0 HH TYR A 5 1.166 10.184 -7.962 1.00 0.00 H new ATOM 83 N GLY A 6 3.280 3.792 -1.621 1.00 0.00 N ATOM 84 CA GLY A 6 3.563 2.449 -1.193 1.00 0.00 C ATOM 85 C GLY A 6 2.295 1.629 -1.120 1.00 0.00 C ATOM 86 O GLY A 6 1.188 2.199 -1.047 1.00 0.00 O ATOM 0 H GLY A 6 2.975 4.423 -0.880 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.264 1.982 -1.885 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.045 2.468 -0.216 1.00 0.00 H new ATOM 90 N GLN A 7 2.441 0.316 -1.134 1.00 0.00 N ATOM 91 CA GLN A 7 1.313 -0.591 -1.071 1.00 0.00 C ATOM 92 C GLN A 7 0.769 -0.680 0.358 1.00 0.00 C ATOM 93 O GLN A 7 1.397 -1.246 1.237 1.00 0.00 O ATOM 94 CB GLN A 7 1.705 -1.968 -1.609 1.00 0.00 C ATOM 95 CG GLN A 7 0.580 -3.000 -1.655 1.00 0.00 C ATOM 96 CD GLN A 7 1.077 -4.338 -2.189 1.00 0.00 C ATOM 97 OE1 GLN A 7 2.242 -4.676 -2.029 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.213 -5.113 -2.800 1.00 0.00 N ATOM 0 H GLN A 7 3.347 -0.150 -1.189 1.00 0.00 H new ATOM 0 HA GLN A 7 0.515 -0.201 -1.702 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.104 -1.845 -2.616 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.512 -2.363 -0.993 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.167 -3.136 -0.655 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.229 -2.632 -2.286 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.752 -4.806 -2.920 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.506 -6.023 -3.156 1.00 0.00 H new ATOM 107 N CYS A 8 -0.406 -0.141 0.557 1.00 0.00 N ATOM 108 CA CYS A 8 -1.018 -0.037 1.886 1.00 0.00 C ATOM 109 C CYS A 8 -1.852 -1.245 2.259 1.00 0.00 C ATOM 110 O CYS A 8 -2.576 -1.223 3.250 1.00 0.00 O ATOM 111 CB CYS A 8 -1.870 1.214 1.978 1.00 0.00 C ATOM 112 SG CYS A 8 -3.110 1.385 0.648 1.00 0.00 S ATOM 0 H CYS A 8 -0.980 0.245 -0.193 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.193 0.015 2.597 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.384 1.219 2.939 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.216 2.086 1.962 1.00 0.00 H new ATOM 117 N GLY A 9 -1.773 -2.285 1.487 1.00 0.00 N ATOM 118 CA GLY A 9 -2.495 -3.455 1.856 1.00 0.00 C ATOM 119 C GLY A 9 -3.560 -3.834 0.895 1.00 0.00 C ATOM 120 O GLY A 9 -4.685 -3.344 0.961 1.00 0.00 O ATOM 0 H GLY A 9 -1.233 -2.346 0.624 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.796 -4.285 1.954 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.944 -3.299 2.837 1.00 0.00 H new ATOM 124 N GLY A 10 -3.196 -4.642 -0.037 1.00 0.00 N ATOM 125 CA GLY A 10 -4.156 -5.240 -0.898 1.00 0.00 C ATOM 126 C GLY A 10 -4.412 -6.620 -0.398 1.00 0.00 C ATOM 127 O GLY A 10 -3.930 -6.977 0.701 1.00 0.00 O ATOM 0 H GLY A 10 -2.229 -4.907 -0.225 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.078 -4.659 -0.906 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.787 -5.267 -1.923 1.00 0.00 H new ATOM 131 N ILE A 11 -5.131 -7.400 -1.142 1.00 0.00 N ATOM 132 CA ILE A 11 -5.319 -8.781 -0.782 1.00 0.00 C ATOM 133 C ILE A 11 -3.953 -9.475 -0.843 1.00 0.00 C ATOM 134 O ILE A 11 -3.255 -9.382 -1.845 1.00 0.00 O ATOM 135 CB ILE A 11 -6.320 -9.486 -1.735 1.00 0.00 C ATOM 136 CG1 ILE A 11 -7.677 -8.763 -1.707 1.00 0.00 C ATOM 137 CG2 ILE A 11 -6.490 -10.956 -1.343 1.00 0.00 C ATOM 138 CD1 ILE A 11 -8.681 -9.295 -2.704 1.00 0.00 C ATOM 0 H ILE A 11 -5.599 -7.111 -2.001 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.737 -8.839 0.223 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.922 -9.445 -2.749 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.099 -8.843 -0.705 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.516 -7.703 -1.901 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.196 -11.434 -2.022 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.527 -11.463 -1.404 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.869 -11.019 -0.323 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.611 -8.732 -2.620 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.283 -9.189 -3.713 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.875 -10.348 -2.499 1.00 0.00 H new ATOM 150 N GLY A 12 -3.546 -10.069 0.250 1.00 0.00 N ATOM 151 CA GLY A 12 -2.286 -10.766 0.285 1.00 0.00 C ATOM 152 C GLY A 12 -1.156 -9.937 0.858 1.00 0.00 C ATOM 153 O GLY A 12 -0.035 -10.416 0.980 1.00 0.00 O ATOM 0 H GLY A 12 -4.068 -10.084 1.126 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.398 -11.674 0.878 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.023 -11.076 -0.726 1.00 0.00 H new ATOM 157 N TYR A 13 -1.427 -8.699 1.201 1.00 0.00 N ATOM 158 CA TYR A 13 -0.405 -7.862 1.792 1.00 0.00 C ATOM 159 C TYR A 13 -0.805 -7.558 3.219 1.00 0.00 C ATOM 160 O TYR A 13 -1.847 -6.945 3.460 1.00 0.00 O ATOM 161 CB TYR A 13 -0.213 -6.567 0.986 1.00 0.00 C ATOM 162 CG TYR A 13 0.974 -5.720 1.429 1.00 0.00 C ATOM 163 CD1 TYR A 13 0.841 -4.726 2.393 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.229 -5.917 0.870 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.918 -3.959 2.778 1.00 0.00 C ATOM 166 CE2 TYR A 13 3.313 -5.152 1.252 1.00 0.00 C ATOM 167 CZ TYR A 13 3.151 -4.176 2.206 1.00 0.00 C ATOM 168 OH TYR A 13 4.224 -3.409 2.590 1.00 0.00 O ATOM 0 H TYR A 13 -2.336 -8.251 1.083 1.00 0.00 H new ATOM 0 HA TYR A 13 0.550 -8.387 1.780 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.088 -6.823 -0.066 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.120 -5.968 1.063 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.123 -4.553 2.847 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.360 -6.684 0.121 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.796 -3.190 3.526 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.281 -5.319 0.804 1.00 0.00 H new ATOM 0 HH TYR A 13 5.021 -3.689 2.093 1.00 0.00 H new ATOM 178 N SER A 14 -0.003 -7.988 4.149 1.00 0.00 N ATOM 179 CA SER A 14 -0.312 -7.833 5.545 1.00 0.00 C ATOM 180 C SER A 14 0.730 -6.967 6.264 1.00 0.00 C ATOM 181 O SER A 14 0.734 -6.882 7.500 1.00 0.00 O ATOM 182 CB SER A 14 -0.382 -9.203 6.164 1.00 0.00 C ATOM 183 OG SER A 14 -1.217 -10.072 5.385 1.00 0.00 O ATOM 0 H SER A 14 0.884 -8.456 3.964 1.00 0.00 H new ATOM 0 HA SER A 14 -1.269 -7.321 5.647 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.620 -9.625 6.239 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.773 -9.129 7.179 1.00 0.00 H new ATOM 0 HG SER A 14 -1.248 -10.958 5.803 1.00 0.00 H new ATOM 189 N GLY A 15 1.594 -6.316 5.489 1.00 0.00 N ATOM 190 CA GLY A 15 2.632 -5.451 6.049 1.00 0.00 C ATOM 191 C GLY A 15 2.087 -4.086 6.480 1.00 0.00 C ATOM 192 O GLY A 15 0.976 -4.017 6.990 1.00 0.00 O ATOM 0 H GLY A 15 1.597 -6.370 4.470 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.088 -5.944 6.907 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.419 -5.307 5.309 1.00 0.00 H new ATOM 196 N PRO A 16 2.847 -2.982 6.302 1.00 0.00 N ATOM 197 CA PRO A 16 2.386 -1.645 6.678 1.00 0.00 C ATOM 198 C PRO A 16 1.140 -1.221 5.889 1.00 0.00 C ATOM 199 O PRO A 16 1.201 -0.920 4.695 1.00 0.00 O ATOM 200 CB PRO A 16 3.580 -0.727 6.375 1.00 0.00 C ATOM 201 CG PRO A 16 4.431 -1.497 5.429 1.00 0.00 C ATOM 202 CD PRO A 16 4.213 -2.948 5.756 1.00 0.00 C ATOM 0 HA PRO A 16 2.083 -1.602 7.724 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.252 0.214 5.933 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.127 -0.479 7.285 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.155 -1.285 4.396 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.481 -1.226 5.541 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.306 -3.576 4.870 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.943 -3.309 6.481 1.00 0.00 H new ATOM 210 N THR A 17 0.026 -1.245 6.560 1.00 0.00 N ATOM 211 CA THR A 17 -1.241 -0.927 5.972 1.00 0.00 C ATOM 212 C THR A 17 -1.659 0.503 6.305 1.00 0.00 C ATOM 213 O THR A 17 -2.458 1.123 5.598 1.00 0.00 O ATOM 214 CB THR A 17 -2.304 -1.934 6.455 1.00 0.00 C ATOM 215 OG1 THR A 17 -2.199 -2.093 7.890 1.00 0.00 O ATOM 216 CG2 THR A 17 -2.111 -3.290 5.785 1.00 0.00 C ATOM 0 H THR A 17 -0.028 -1.490 7.549 1.00 0.00 H new ATOM 0 HA THR A 17 -1.150 -0.998 4.888 1.00 0.00 H new ATOM 0 HB THR A 17 -3.289 -1.550 6.190 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.875 -2.732 8.199 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.872 -3.984 6.142 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.200 -3.178 4.704 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.123 -3.679 6.029 1.00 0.00 H new ATOM 224 N VAL A 18 -1.115 1.013 7.384 1.00 0.00 N ATOM 225 CA VAL A 18 -1.384 2.359 7.830 1.00 0.00 C ATOM 226 C VAL A 18 -0.473 3.308 7.082 1.00 0.00 C ATOM 227 O VAL A 18 0.752 3.202 7.178 1.00 0.00 O ATOM 228 CB VAL A 18 -1.171 2.505 9.366 1.00 0.00 C ATOM 229 CG1 VAL A 18 -1.397 3.940 9.828 1.00 0.00 C ATOM 230 CG2 VAL A 18 -2.101 1.566 10.116 1.00 0.00 C ATOM 0 H VAL A 18 -0.467 0.501 7.983 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.427 2.598 7.624 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.137 2.240 9.585 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.240 4.005 10.905 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.696 4.601 9.319 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.417 4.242 9.592 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.943 1.677 11.189 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.136 1.809 9.875 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.893 0.537 9.823 1.00 0.00 H new ATOM 240 N CYS A 19 -1.068 4.188 6.332 1.00 0.00 N ATOM 241 CA CYS A 19 -0.361 5.150 5.521 1.00 0.00 C ATOM 242 C CYS A 19 0.088 6.326 6.351 1.00 0.00 C ATOM 243 O CYS A 19 -0.426 6.555 7.456 1.00 0.00 O ATOM 244 CB CYS A 19 -1.274 5.656 4.411 1.00 0.00 C ATOM 245 SG CYS A 19 -1.903 4.358 3.317 1.00 0.00 S ATOM 0 H CYS A 19 -2.083 4.263 6.262 1.00 0.00 H new ATOM 0 HA CYS A 19 0.514 4.657 5.097 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.119 6.178 4.861 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.730 6.387 3.813 1.00 0.00 H new ATOM 250 N ALA A 20 1.063 7.040 5.836 1.00 0.00 N ATOM 251 CA ALA A 20 1.559 8.259 6.448 1.00 0.00 C ATOM 252 C ALA A 20 0.438 9.290 6.550 1.00 0.00 C ATOM 253 O ALA A 20 -0.479 9.308 5.704 1.00 0.00 O ATOM 254 CB ALA A 20 2.700 8.815 5.618 1.00 0.00 C ATOM 0 H ALA A 20 1.542 6.791 4.970 1.00 0.00 H new ATOM 0 HA ALA A 20 1.919 8.034 7.452 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.072 9.730 6.078 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.504 8.081 5.568 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.345 9.033 4.611 1.00 0.00 H new ATOM 260 N SER A 21 0.497 10.128 7.559 1.00 0.00 N ATOM 261 CA SER A 21 -0.513 11.132 7.778 1.00 0.00 C ATOM 262 C SER A 21 -0.507 12.102 6.599 1.00 0.00 C ATOM 263 O SER A 21 0.531 12.696 6.272 1.00 0.00 O ATOM 264 CB SER A 21 -0.265 11.862 9.112 1.00 0.00 C ATOM 265 OG SER A 21 -1.350 12.719 9.454 1.00 0.00 O ATOM 0 H SER A 21 1.247 10.131 8.250 1.00 0.00 H new ATOM 0 HA SER A 21 -1.495 10.664 7.844 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.116 11.129 9.905 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.652 12.447 9.042 1.00 0.00 H new ATOM 0 HG SER A 21 -1.159 13.164 10.306 1.00 0.00 H new ATOM 271 N GLY A 22 -1.640 12.199 5.933 1.00 0.00 N ATOM 272 CA GLY A 22 -1.750 13.030 4.766 1.00 0.00 C ATOM 273 C GLY A 22 -1.987 12.189 3.538 1.00 0.00 C ATOM 274 O GLY A 22 -2.483 12.671 2.512 1.00 0.00 O ATOM 0 H GLY A 22 -2.497 11.708 6.187 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.569 13.738 4.893 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.839 13.616 4.642 1.00 0.00 H new ATOM 278 N THR A 23 -1.650 10.923 3.632 1.00 0.00 N ATOM 279 CA THR A 23 -1.846 10.024 2.536 1.00 0.00 C ATOM 280 C THR A 23 -2.941 9.039 2.881 1.00 0.00 C ATOM 281 O THR A 23 -3.067 8.617 4.036 1.00 0.00 O ATOM 282 CB THR A 23 -0.547 9.274 2.144 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.095 8.431 3.212 1.00 0.00 O ATOM 284 CG2 THR A 23 0.557 10.258 1.802 1.00 0.00 C ATOM 0 H THR A 23 -1.238 10.499 4.463 1.00 0.00 H new ATOM 0 HA THR A 23 -2.139 10.616 1.669 1.00 0.00 H new ATOM 0 HB THR A 23 -0.778 8.661 1.273 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.187 8.905 4.065 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.460 9.712 1.530 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.243 10.880 0.964 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.762 10.890 2.666 1.00 0.00 H new ATOM 292 N THR A 24 -3.729 8.676 1.920 1.00 0.00 N ATOM 293 CA THR A 24 -4.835 7.794 2.169 1.00 0.00 C ATOM 294 C THR A 24 -4.681 6.503 1.385 1.00 0.00 C ATOM 295 O THR A 24 -4.190 6.520 0.264 1.00 0.00 O ATOM 296 CB THR A 24 -6.173 8.490 1.839 1.00 0.00 C ATOM 297 OG1 THR A 24 -6.158 9.014 0.484 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.445 9.621 2.828 1.00 0.00 C ATOM 0 H THR A 24 -3.630 8.976 0.950 1.00 0.00 H new ATOM 0 HA THR A 24 -4.841 7.542 3.229 1.00 0.00 H new ATOM 0 HB THR A 24 -6.969 7.749 1.920 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.264 8.900 0.099 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.392 10.101 2.581 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.496 9.216 3.839 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.641 10.355 2.772 1.00 0.00 H new ATOM 306 N CYS A 25 -5.077 5.399 1.970 1.00 0.00 N ATOM 307 CA CYS A 25 -4.946 4.109 1.315 1.00 0.00 C ATOM 308 C CYS A 25 -5.977 3.978 0.203 1.00 0.00 C ATOM 309 O CYS A 25 -7.178 3.896 0.459 1.00 0.00 O ATOM 310 CB CYS A 25 -5.091 2.964 2.327 1.00 0.00 C ATOM 311 SG CYS A 25 -4.894 1.295 1.611 1.00 0.00 S ATOM 0 H CYS A 25 -5.494 5.362 2.900 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.950 4.044 0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.351 3.097 3.116 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.073 3.032 2.796 1.00 0.00 H new ATOM 316 N GLN A 26 -5.521 4.035 -1.016 1.00 0.00 N ATOM 317 CA GLN A 26 -6.371 3.918 -2.169 1.00 0.00 C ATOM 318 C GLN A 26 -6.224 2.535 -2.751 1.00 0.00 C ATOM 319 O GLN A 26 -5.151 2.175 -3.236 1.00 0.00 O ATOM 320 CB GLN A 26 -5.974 4.952 -3.230 1.00 0.00 C ATOM 321 CG GLN A 26 -6.076 6.397 -2.775 1.00 0.00 C ATOM 322 CD GLN A 26 -7.487 6.825 -2.461 1.00 0.00 C ATOM 323 OE1 GLN A 26 -8.453 6.333 -3.047 1.00 0.00 O ATOM 324 NE2 GLN A 26 -7.627 7.732 -1.533 1.00 0.00 N ATOM 0 H GLN A 26 -4.535 4.166 -1.241 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.404 4.094 -1.869 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.949 4.755 -3.544 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.608 4.815 -4.106 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.456 6.536 -1.890 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.672 7.045 -3.553 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.805 8.118 -1.069 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.559 8.055 -1.272 1.00 0.00 H new ATOM 333 N VAL A 27 -7.257 1.753 -2.670 1.00 0.00 N ATOM 334 CA VAL A 27 -7.237 0.436 -3.252 1.00 0.00 C ATOM 335 C VAL A 27 -7.416 0.587 -4.759 1.00 0.00 C ATOM 336 O VAL A 27 -8.531 0.837 -5.245 1.00 0.00 O ATOM 337 CB VAL A 27 -8.345 -0.474 -2.650 1.00 0.00 C ATOM 338 CG1 VAL A 27 -8.288 -1.872 -3.241 1.00 0.00 C ATOM 339 CG2 VAL A 27 -8.211 -0.542 -1.134 1.00 0.00 C ATOM 0 H VAL A 27 -8.131 2.001 -2.205 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.285 -0.047 -3.030 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.311 -0.036 -2.902 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.074 -2.485 -2.801 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.432 -1.817 -4.320 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.317 -2.318 -3.027 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.994 -1.183 -0.728 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.235 -0.951 -0.873 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.308 0.459 -0.715 1.00 0.00 H new ATOM 349 N LEU A 28 -6.310 0.512 -5.483 1.00 0.00 N ATOM 350 CA LEU A 28 -6.313 0.723 -6.925 1.00 0.00 C ATOM 351 C LEU A 28 -6.704 -0.548 -7.633 1.00 0.00 C ATOM 352 O LEU A 28 -7.384 -0.530 -8.664 1.00 0.00 O ATOM 353 CB LEU A 28 -4.921 1.148 -7.410 1.00 0.00 C ATOM 354 CG LEU A 28 -4.300 2.389 -6.761 1.00 0.00 C ATOM 355 CD1 LEU A 28 -2.946 2.668 -7.371 1.00 0.00 C ATOM 356 CD2 LEU A 28 -5.195 3.597 -6.922 1.00 0.00 C ATOM 0 H LEU A 28 -5.391 0.305 -5.093 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.032 1.510 -7.150 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.240 0.311 -7.257 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.976 1.321 -8.485 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.184 2.191 -5.695 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.512 3.552 -6.904 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.290 1.812 -7.209 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.058 2.841 -8.441 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.727 4.462 -6.451 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.347 3.799 -7.982 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.157 3.403 -6.449 1.00 0.00 H new ATOM 368 N ASN A 29 -6.279 -1.639 -7.079 1.00 0.00 N ATOM 369 CA ASN A 29 -6.527 -2.947 -7.614 1.00 0.00 C ATOM 370 C ASN A 29 -6.798 -3.837 -6.433 1.00 0.00 C ATOM 371 O ASN A 29 -6.498 -3.436 -5.324 1.00 0.00 O ATOM 372 CB ASN A 29 -5.293 -3.481 -8.369 1.00 0.00 C ATOM 373 CG ASN A 29 -4.858 -2.657 -9.553 1.00 0.00 C ATOM 374 OD1 ASN A 29 -3.932 -1.756 -9.334 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 -5.330 -2.858 -10.671 1.00 0.00 N flip ATOM 0 H ASN A 29 -5.734 -1.648 -6.217 1.00 0.00 H new ATOM 0 HA ASN A 29 -7.360 -2.919 -8.317 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.460 -3.549 -7.669 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.506 -4.494 -8.710 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.050 -3.569 -10.800 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.001 -2.314 -11.469 1.00 0.00 H new ATOM 382 N PRO A 30 -7.360 -5.043 -6.625 1.00 0.00 N ATOM 383 CA PRO A 30 -7.650 -5.962 -5.513 1.00 0.00 C ATOM 384 C PRO A 30 -6.420 -6.260 -4.640 1.00 0.00 C ATOM 385 O PRO A 30 -6.521 -6.326 -3.411 1.00 0.00 O ATOM 386 CB PRO A 30 -8.124 -7.231 -6.220 1.00 0.00 C ATOM 387 CG PRO A 30 -8.693 -6.735 -7.499 1.00 0.00 C ATOM 388 CD PRO A 30 -7.807 -5.606 -7.917 1.00 0.00 C ATOM 0 HA PRO A 30 -8.379 -5.538 -4.823 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.301 -7.924 -6.391 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.871 -7.762 -5.630 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.709 -7.522 -8.253 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.722 -6.399 -7.367 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.967 -5.953 -8.519 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -8.345 -4.870 -8.514 1.00 0.00 H new ATOM 396 N TYR A 31 -5.259 -6.425 -5.252 1.00 0.00 N ATOM 397 CA TYR A 31 -4.086 -6.722 -4.461 1.00 0.00 C ATOM 398 C TYR A 31 -3.215 -5.480 -4.318 1.00 0.00 C ATOM 399 O TYR A 31 -2.466 -5.343 -3.350 1.00 0.00 O ATOM 400 CB TYR A 31 -3.251 -7.838 -5.113 1.00 0.00 C ATOM 401 CG TYR A 31 -4.022 -9.085 -5.512 1.00 0.00 C ATOM 402 CD1 TYR A 31 -4.259 -10.100 -4.608 1.00 0.00 C ATOM 403 CD2 TYR A 31 -4.494 -9.247 -6.808 1.00 0.00 C ATOM 404 CE1 TYR A 31 -4.940 -11.241 -4.973 1.00 0.00 C ATOM 405 CE2 TYR A 31 -5.181 -10.381 -7.180 1.00 0.00 C ATOM 406 CZ TYR A 31 -5.401 -11.374 -6.259 1.00 0.00 C ATOM 407 OH TYR A 31 -6.074 -12.519 -6.631 1.00 0.00 O ATOM 0 H TYR A 31 -5.109 -6.361 -6.259 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.425 -7.053 -3.479 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.766 -7.433 -6.001 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.460 -8.127 -4.421 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.903 -9.998 -3.593 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.319 -8.470 -7.537 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.110 -12.026 -4.251 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.545 -10.488 -8.191 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.334 -12.454 -7.574 1.00 0.00 H new ATOM 417 N TYR A 32 -3.290 -4.580 -5.259 1.00 0.00 N ATOM 418 CA TYR A 32 -2.521 -3.379 -5.140 1.00 0.00 C ATOM 419 C TYR A 32 -3.319 -2.217 -4.547 1.00 0.00 C ATOM 420 O TYR A 32 -4.228 -1.680 -5.185 1.00 0.00 O ATOM 421 CB TYR A 32 -1.850 -2.983 -6.449 1.00 0.00 C ATOM 422 CG TYR A 32 -0.844 -1.878 -6.252 1.00 0.00 C ATOM 423 CD1 TYR A 32 0.399 -2.157 -5.708 1.00 0.00 C ATOM 424 CD2 TYR A 32 -1.138 -0.563 -6.580 1.00 0.00 C ATOM 425 CE1 TYR A 32 1.320 -1.163 -5.492 1.00 0.00 C ATOM 426 CE2 TYR A 32 -0.215 0.442 -6.374 1.00 0.00 C ATOM 427 CZ TYR A 32 1.014 0.132 -5.826 1.00 0.00 C ATOM 428 OH TYR A 32 1.934 1.118 -5.598 1.00 0.00 O ATOM 0 H TYR A 32 -3.864 -4.654 -6.099 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.728 -3.610 -4.429 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.354 -3.853 -6.881 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.608 -2.661 -7.163 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.648 -3.176 -5.449 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.102 -0.322 -7.002 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.282 -1.399 -5.061 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.452 1.462 -6.639 1.00 0.00 H new ATOM 0 HH TYR A 32 2.286 1.441 -6.454 1.00 0.00 H new ATOM 438 N SER A 33 -2.932 -1.796 -3.393 1.00 0.00 N ATOM 439 CA SER A 33 -3.502 -0.642 -2.762 1.00 0.00 C ATOM 440 C SER A 33 -2.351 0.317 -2.536 1.00 0.00 C ATOM 441 O SER A 33 -1.293 -0.125 -2.145 1.00 0.00 O ATOM 442 CB SER A 33 -4.138 -1.046 -1.435 1.00 0.00 C ATOM 443 OG SER A 33 -5.059 -2.111 -1.612 1.00 0.00 O ATOM 0 H SER A 33 -2.198 -2.247 -2.847 1.00 0.00 H new ATOM 0 HA SER A 33 -4.281 -0.183 -3.371 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.361 -1.347 -0.732 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.649 -0.188 -0.997 1.00 0.00 H new ATOM 0 HG SER A 33 -5.193 -2.573 -0.758 1.00 0.00 H new ATOM 449 N GLN A 34 -2.535 1.582 -2.788 1.00 0.00 N ATOM 450 CA GLN A 34 -1.453 2.548 -2.703 1.00 0.00 C ATOM 451 C GLN A 34 -1.850 3.753 -1.856 1.00 0.00 C ATOM 452 O GLN A 34 -2.968 4.241 -1.956 1.00 0.00 O ATOM 453 CB GLN A 34 -1.049 2.981 -4.123 1.00 0.00 C ATOM 454 CG GLN A 34 -0.056 4.126 -4.189 1.00 0.00 C ATOM 455 CD GLN A 34 0.410 4.433 -5.600 1.00 0.00 C ATOM 456 OE1 GLN A 34 -0.208 5.210 -6.318 1.00 0.00 O ATOM 457 NE2 GLN A 34 1.522 3.879 -5.985 1.00 0.00 N ATOM 0 H GLN A 34 -3.434 1.982 -3.058 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.599 2.080 -2.213 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.624 2.121 -4.641 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.948 3.269 -4.668 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.512 5.019 -3.762 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.809 3.884 -3.572 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.013 3.236 -5.364 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.903 4.088 -6.908 1.00 0.00 H new ATOM 466 N CYS A 35 -0.954 4.201 -1.003 1.00 0.00 N ATOM 467 CA CYS A 35 -1.207 5.383 -0.207 1.00 0.00 C ATOM 468 C CYS A 35 -1.019 6.629 -1.043 1.00 0.00 C ATOM 469 O CYS A 35 0.096 6.926 -1.502 1.00 0.00 O ATOM 470 CB CYS A 35 -0.297 5.464 1.004 1.00 0.00 C ATOM 471 SG CYS A 35 -0.341 4.012 2.076 1.00 0.00 S ATOM 0 H CYS A 35 -0.046 3.766 -0.843 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.237 5.313 0.142 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.727 5.617 0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.572 6.341 1.590 1.00 0.00 H new ATOM 476 N LEU A 36 -2.088 7.327 -1.242 1.00 0.00 N ATOM 477 CA LEU A 36 -2.117 8.556 -1.962 1.00 0.00 C ATOM 478 C LEU A 36 -2.663 9.609 -1.046 1.00 0.00 C ATOM 479 O LEU A 36 -3.873 9.607 -0.769 1.00 0.00 O ATOM 480 CB LEU A 36 -2.966 8.427 -3.229 1.00 0.00 C ATOM 481 CG LEU A 36 -2.436 7.448 -4.281 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.403 7.324 -5.443 1.00 0.00 C ATOM 483 CD2 LEU A 36 -1.068 7.897 -4.775 1.00 0.00 C ATOM 484 OXT LEU A 36 -1.895 10.403 -0.541 1.00 0.00 O ATOM 0 H LEU A 36 -3.003 7.044 -0.892 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.112 8.829 -2.285 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.971 8.116 -2.942 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.056 9.412 -3.687 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.338 6.467 -3.816 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.003 6.623 -6.176 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.364 6.960 -5.079 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.538 8.300 -5.910 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.702 7.193 -5.522 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.149 8.889 -5.220 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.372 7.931 -3.937 1.00 0.00 H new