USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 173 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.173 (180deg=-0.173) USER MOD Single : A 2 SER OG : rot 180:sc= -0.395 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 1.11 K(o=1.1,f=-3.2!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 80:sc= 1.18 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.235 K(o=-0.23,f=-1.2) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 150:sc= 1.13 (180deg=1.01) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.383 8.859 0.026 1.00 0.00 N ATOM 2 CA GLY A 1 5.647 9.962 -0.564 1.00 0.00 C ATOM 3 C GLY A 1 5.198 9.675 -1.985 1.00 0.00 C ATOM 4 O GLY A 1 4.967 10.594 -2.766 1.00 0.00 O ATOM 0 H2 GLY A 1 6.665 9.109 0.995 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.774 10.181 0.051 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.273 10.855 -0.559 1.00 0.00 H new ATOM 8 N SER A 2 5.069 8.398 -2.316 1.00 0.00 N ATOM 9 CA SER A 2 4.643 7.995 -3.644 1.00 0.00 C ATOM 10 C SER A 2 3.907 6.657 -3.565 1.00 0.00 C ATOM 11 O SER A 2 3.465 6.249 -2.489 1.00 0.00 O ATOM 12 CB SER A 2 5.860 7.893 -4.571 1.00 0.00 C ATOM 13 OG SER A 2 5.470 7.860 -5.935 1.00 0.00 O ATOM 0 H SER A 2 5.254 7.623 -1.679 1.00 0.00 H new ATOM 0 HA SER A 2 3.961 8.742 -4.051 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.521 8.742 -4.400 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.428 6.994 -4.331 1.00 0.00 H new ATOM 0 HG SER A 2 6.267 7.797 -6.502 1.00 0.00 H new ATOM 19 N LEU A 3 3.776 5.978 -4.696 1.00 0.00 N ATOM 20 CA LEU A 3 3.100 4.697 -4.739 1.00 0.00 C ATOM 21 C LEU A 3 4.026 3.577 -4.274 1.00 0.00 C ATOM 22 O LEU A 3 5.174 3.487 -4.702 1.00 0.00 O ATOM 23 CB LEU A 3 2.571 4.401 -6.152 1.00 0.00 C ATOM 24 CG LEU A 3 3.625 4.109 -7.230 1.00 0.00 C ATOM 25 CD1 LEU A 3 2.986 3.389 -8.407 1.00 0.00 C ATOM 26 CD2 LEU A 3 4.290 5.391 -7.709 1.00 0.00 C ATOM 0 H LEU A 3 4.132 6.298 -5.597 1.00 0.00 H new ATOM 0 HA LEU A 3 2.250 4.747 -4.058 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.898 3.546 -6.092 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.975 5.253 -6.479 1.00 0.00 H new ATOM 0 HG LEU A 3 4.390 3.470 -6.788 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.743 3.187 -9.165 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.554 2.448 -8.067 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.203 4.015 -8.834 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.031 5.153 -8.472 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.536 6.056 -8.130 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.779 5.883 -6.868 1.00 0.00 H new ATOM 38 N CYS A 4 3.513 2.726 -3.399 1.00 0.00 N ATOM 39 CA CYS A 4 4.280 1.600 -2.880 1.00 0.00 C ATOM 40 C CYS A 4 4.373 0.506 -3.936 1.00 0.00 C ATOM 41 O CYS A 4 5.415 -0.122 -4.114 1.00 0.00 O ATOM 42 CB CYS A 4 3.617 1.064 -1.609 1.00 0.00 C ATOM 43 SG CYS A 4 4.371 -0.441 -0.913 1.00 0.00 S ATOM 0 H CYS A 4 2.564 2.793 -3.031 1.00 0.00 H new ATOM 0 HA CYS A 4 5.289 1.932 -2.634 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.639 1.846 -0.850 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.568 0.859 -1.825 1.00 0.00 H new ATOM 48 N GLY A 5 3.269 0.291 -4.639 1.00 0.00 N ATOM 49 CA GLY A 5 3.230 -0.716 -5.677 1.00 0.00 C ATOM 50 C GLY A 5 2.054 -1.649 -5.514 1.00 0.00 C ATOM 51 O GLY A 5 1.236 -1.791 -6.421 1.00 0.00 O ATOM 0 H GLY A 5 2.395 0.800 -4.506 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.176 -0.231 -6.651 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.155 -1.292 -5.659 1.00 0.00 H new ATOM 55 N ASP A 6 1.966 -2.278 -4.352 1.00 0.00 N ATOM 56 CA ASP A 6 0.878 -3.206 -4.064 1.00 0.00 C ATOM 57 C ASP A 6 -0.306 -2.467 -3.441 1.00 0.00 C ATOM 58 O ASP A 6 -0.206 -1.287 -3.078 1.00 0.00 O ATOM 59 CB ASP A 6 1.364 -4.326 -3.134 1.00 0.00 C ATOM 60 CG ASP A 6 0.444 -5.542 -3.118 1.00 0.00 C ATOM 61 OD1 ASP A 6 -0.579 -5.539 -3.841 1.00 0.00 O ATOM 62 OD2 ASP A 6 0.752 -6.503 -2.383 1.00 0.00 O ATOM 0 H ASP A 6 2.635 -2.164 -3.591 1.00 0.00 H new ATOM 0 HA ASP A 6 0.547 -3.654 -5.001 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.361 -4.638 -3.444 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.453 -3.934 -2.121 1.00 0.00 H new ATOM 67 N THR A 7 -1.417 -3.167 -3.319 1.00 0.00 N ATOM 68 CA THR A 7 -2.629 -2.617 -2.746 1.00 0.00 C ATOM 69 C THR A 7 -2.920 -3.244 -1.388 1.00 0.00 C ATOM 70 O THR A 7 -2.670 -4.429 -1.174 1.00 0.00 O ATOM 71 CB THR A 7 -3.841 -2.856 -3.672 1.00 0.00 C ATOM 72 OG1 THR A 7 -3.926 -4.243 -4.027 1.00 0.00 O ATOM 73 CG2 THR A 7 -3.745 -2.011 -4.932 1.00 0.00 C ATOM 0 H THR A 7 -1.504 -4.139 -3.616 1.00 0.00 H new ATOM 0 HA THR A 7 -2.471 -1.545 -2.628 1.00 0.00 H new ATOM 0 HB THR A 7 -4.740 -2.564 -3.129 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.699 -4.384 -4.613 1.00 0.00 H new ATOM 0 HG21 THR A 7 -4.612 -2.201 -5.564 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.717 -0.956 -4.661 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.836 -2.270 -5.475 1.00 0.00 H new ATOM 81 N CYS A 8 -3.481 -2.465 -0.477 1.00 0.00 N ATOM 82 CA CYS A 8 -3.828 -2.978 0.841 1.00 0.00 C ATOM 83 C CYS A 8 -5.245 -3.548 0.792 1.00 0.00 C ATOM 84 O CYS A 8 -5.998 -3.491 1.760 1.00 0.00 O ATOM 85 CB CYS A 8 -3.712 -1.871 1.902 1.00 0.00 C ATOM 86 SG CYS A 8 -3.878 -2.448 3.627 1.00 0.00 S ATOM 0 H CYS A 8 -3.705 -1.481 -0.623 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.133 -3.770 1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.746 -1.378 1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.478 -1.120 1.709 1.00 0.00 H new ATOM 91 N PHE A 9 -5.595 -4.094 -0.367 1.00 0.00 N ATOM 92 CA PHE A 9 -6.907 -4.679 -0.586 1.00 0.00 C ATOM 93 C PHE A 9 -6.894 -6.167 -0.262 1.00 0.00 C ATOM 94 O PHE A 9 -7.864 -6.706 0.260 1.00 0.00 O ATOM 95 CB PHE A 9 -7.339 -4.478 -2.041 1.00 0.00 C ATOM 96 CG PHE A 9 -8.696 -3.854 -2.184 1.00 0.00 C ATOM 97 CD1 PHE A 9 -8.845 -2.477 -2.152 1.00 0.00 C ATOM 98 CD2 PHE A 9 -9.824 -4.644 -2.335 1.00 0.00 C ATOM 99 CE1 PHE A 9 -10.095 -1.900 -2.272 1.00 0.00 C ATOM 100 CE2 PHE A 9 -11.076 -4.072 -2.457 1.00 0.00 C ATOM 101 CZ PHE A 9 -11.212 -2.698 -2.425 1.00 0.00 C ATOM 0 H PHE A 9 -4.977 -4.142 -1.177 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.616 -4.180 0.075 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -6.605 -3.850 -2.546 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -7.337 -5.443 -2.549 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -7.975 -1.848 -2.032 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -9.724 -5.719 -2.358 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -10.198 -0.825 -2.246 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -11.947 -4.699 -2.577 1.00 0.00 H new ATOM 0 HZ PHE A 9 -12.189 -2.249 -2.519 1.00 0.00 H new ATOM 111 N VAL A 10 -5.789 -6.825 -0.602 1.00 0.00 N ATOM 112 CA VAL A 10 -5.646 -8.258 -0.372 1.00 0.00 C ATOM 113 C VAL A 10 -5.627 -8.583 1.117 1.00 0.00 C ATOM 114 O VAL A 10 -6.441 -9.366 1.603 1.00 0.00 O ATOM 115 CB VAL A 10 -4.357 -8.803 -1.027 1.00 0.00 C ATOM 116 CG1 VAL A 10 -4.267 -10.315 -0.874 1.00 0.00 C ATOM 117 CG2 VAL A 10 -4.292 -8.407 -2.495 1.00 0.00 C ATOM 0 H VAL A 10 -4.978 -6.387 -1.039 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.511 -8.739 -0.829 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.503 -8.360 -0.514 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.351 -10.674 -1.343 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.258 -10.574 0.185 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.128 -10.781 -1.354 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.377 -8.800 -2.938 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -5.155 -8.816 -3.021 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -4.298 -7.320 -2.579 1.00 0.00 H new ATOM 127 N LEU A 11 -4.695 -7.978 1.834 1.00 0.00 N ATOM 128 CA LEU A 11 -4.573 -8.200 3.268 1.00 0.00 C ATOM 129 C LEU A 11 -3.952 -6.976 3.926 1.00 0.00 C ATOM 130 O LEU A 11 -4.487 -6.428 4.886 1.00 0.00 O ATOM 131 CB LEU A 11 -3.722 -9.455 3.536 1.00 0.00 C ATOM 132 CG LEU A 11 -3.871 -10.100 4.925 1.00 0.00 C ATOM 133 CD1 LEU A 11 -3.165 -9.284 5.998 1.00 0.00 C ATOM 134 CD2 LEU A 11 -5.341 -10.279 5.276 1.00 0.00 C ATOM 0 H LEU A 11 -4.010 -7.328 1.448 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.563 -8.360 3.695 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.971 -10.203 2.784 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.674 -9.194 3.391 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.397 -11.081 4.886 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.291 -9.769 6.966 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.103 -9.215 5.763 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.594 -8.283 6.035 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.427 -10.736 6.262 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.834 -9.307 5.283 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.816 -10.922 4.535 1.00 0.00 H new ATOM 146 N GLY A 12 -2.815 -6.564 3.395 1.00 0.00 N ATOM 147 CA GLY A 12 -2.111 -5.420 3.923 1.00 0.00 C ATOM 148 C GLY A 12 -0.849 -5.155 3.142 1.00 0.00 C ATOM 149 O GLY A 12 -0.390 -6.028 2.403 1.00 0.00 O ATOM 0 H GLY A 12 -2.362 -7.009 2.597 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.757 -4.543 3.887 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.865 -5.592 4.971 1.00 0.00 H new ATOM 153 N CYS A 13 -0.297 -3.961 3.288 1.00 0.00 N ATOM 154 CA CYS A 13 0.920 -3.590 2.579 1.00 0.00 C ATOM 155 C CYS A 13 2.083 -4.489 2.994 1.00 0.00 C ATOM 156 O CYS A 13 2.302 -4.729 4.181 1.00 0.00 O ATOM 157 CB CYS A 13 1.261 -2.127 2.857 1.00 0.00 C ATOM 158 SG CYS A 13 -0.113 -0.972 2.532 1.00 0.00 S ATOM 0 H CYS A 13 -0.672 -3.230 3.892 1.00 0.00 H new ATOM 0 HA CYS A 13 0.751 -3.720 1.510 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.568 -2.027 3.898 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.116 -1.841 2.244 1.00 0.00 H new ATOM 163 N ASN A 14 2.810 -4.991 2.003 1.00 0.00 N ATOM 164 CA ASN A 14 3.944 -5.877 2.242 1.00 0.00 C ATOM 165 C ASN A 14 5.067 -5.137 2.958 1.00 0.00 C ATOM 166 O ASN A 14 5.573 -5.599 3.981 1.00 0.00 O ATOM 167 CB ASN A 14 4.460 -6.466 0.920 1.00 0.00 C ATOM 168 CG ASN A 14 3.615 -6.055 -0.271 1.00 0.00 C ATOM 169 OD1 ASN A 14 3.605 -4.888 -0.665 1.00 0.00 O ATOM 170 ND2 ASN A 14 2.886 -7.004 -0.835 1.00 0.00 N ATOM 0 H ASN A 14 2.632 -4.797 1.017 1.00 0.00 H new ATOM 0 HA ASN A 14 3.604 -6.693 2.879 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.489 -6.143 0.760 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.475 -7.553 0.992 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.285 -6.782 -1.629 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.925 -7.958 -0.476 1.00 0.00 H new ATOM 177 N ASP A 15 5.440 -3.980 2.428 1.00 0.00 N ATOM 178 CA ASP A 15 6.489 -3.172 3.035 1.00 0.00 C ATOM 179 C ASP A 15 5.915 -2.438 4.242 1.00 0.00 C ATOM 180 O ASP A 15 4.846 -1.832 4.155 1.00 0.00 O ATOM 181 CB ASP A 15 7.058 -2.177 2.017 1.00 0.00 C ATOM 182 CG ASP A 15 8.326 -1.484 2.493 1.00 0.00 C ATOM 183 OD1 ASP A 15 8.322 -0.904 3.596 1.00 0.00 O ATOM 184 OD2 ASP A 15 9.325 -1.491 1.744 1.00 0.00 O ATOM 0 H ASP A 15 5.033 -3.581 1.582 1.00 0.00 H new ATOM 0 HA ASP A 15 7.304 -3.819 3.360 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.268 -2.702 1.085 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.302 -1.423 1.795 1.00 0.00 H new ATOM 189 N SER A 16 6.617 -2.512 5.364 1.00 0.00 N ATOM 190 CA SER A 16 6.179 -1.880 6.605 1.00 0.00 C ATOM 191 C SER A 16 6.136 -0.354 6.500 1.00 0.00 C ATOM 192 O SER A 16 5.501 0.313 7.316 1.00 0.00 O ATOM 193 CB SER A 16 7.104 -2.303 7.744 1.00 0.00 C ATOM 194 OG SER A 16 7.229 -3.717 7.789 1.00 0.00 O ATOM 0 H SER A 16 7.504 -3.010 5.442 1.00 0.00 H new ATOM 0 HA SER A 16 5.161 -2.213 6.805 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.086 -1.850 7.609 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.712 -1.937 8.693 1.00 0.00 H new ATOM 0 HG SER A 16 7.827 -3.969 8.524 1.00 0.00 H new ATOM 200 N SER A 17 6.815 0.190 5.506 1.00 0.00 N ATOM 201 CA SER A 17 6.856 1.633 5.310 1.00 0.00 C ATOM 202 C SER A 17 5.695 2.094 4.432 1.00 0.00 C ATOM 203 O SER A 17 5.464 3.291 4.263 1.00 0.00 O ATOM 204 CB SER A 17 8.184 2.031 4.667 1.00 0.00 C ATOM 205 OG SER A 17 9.228 1.167 5.084 1.00 0.00 O ATOM 0 H SER A 17 7.347 -0.344 4.819 1.00 0.00 H new ATOM 0 HA SER A 17 6.765 2.117 6.283 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.091 1.998 3.581 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.429 3.059 4.935 1.00 0.00 H new ATOM 0 HG SER A 17 9.184 0.331 4.574 1.00 0.00 H new ATOM 211 N CYS A 18 4.968 1.138 3.871 1.00 0.00 N ATOM 212 CA CYS A 18 3.839 1.451 3.013 1.00 0.00 C ATOM 213 C CYS A 18 2.560 1.579 3.828 1.00 0.00 C ATOM 214 O CYS A 18 2.160 0.650 4.528 1.00 0.00 O ATOM 215 CB CYS A 18 3.676 0.374 1.939 1.00 0.00 C ATOM 216 SG CYS A 18 5.132 0.183 0.861 1.00 0.00 S ATOM 0 H CYS A 18 5.141 0.141 3.996 1.00 0.00 H new ATOM 0 HA CYS A 18 4.033 2.407 2.527 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.467 -0.580 2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.809 0.616 1.324 1.00 0.00 H new ATOM 221 N SER A 19 1.918 2.732 3.730 1.00 0.00 N ATOM 222 CA SER A 19 0.684 2.979 4.451 1.00 0.00 C ATOM 223 C SER A 19 -0.505 2.442 3.661 1.00 0.00 C ATOM 224 O SER A 19 -0.523 2.500 2.425 1.00 0.00 O ATOM 225 CB SER A 19 0.516 4.470 4.710 1.00 0.00 C ATOM 226 OG SER A 19 1.764 5.069 5.022 1.00 0.00 O ATOM 0 H SER A 19 2.234 3.513 3.155 1.00 0.00 H new ATOM 0 HA SER A 19 0.728 2.461 5.409 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.086 4.951 3.831 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.183 4.625 5.532 1.00 0.00 H new ATOM 0 HG SER A 19 1.636 6.027 5.183 1.00 0.00 H new ATOM 232 N CYS A 20 -1.482 1.918 4.382 1.00 0.00 N ATOM 233 CA CYS A 20 -2.682 1.354 3.776 1.00 0.00 C ATOM 234 C CYS A 20 -3.689 2.431 3.387 1.00 0.00 C ATOM 235 O CYS A 20 -4.786 2.502 3.941 1.00 0.00 O ATOM 236 CB CYS A 20 -3.339 0.334 4.711 1.00 0.00 C ATOM 237 SG CYS A 20 -2.558 -1.312 4.674 1.00 0.00 S ATOM 0 H CYS A 20 -1.468 1.870 5.401 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.367 0.848 2.863 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.307 0.718 5.731 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.390 0.233 4.441 1.00 0.00 H new ATOM 242 N ASN A 21 -3.324 3.248 2.416 1.00 0.00 N ATOM 243 CA ASN A 21 -4.207 4.296 1.931 1.00 0.00 C ATOM 244 C ASN A 21 -5.080 3.726 0.827 1.00 0.00 C ATOM 245 O ASN A 21 -4.895 4.044 -0.346 1.00 0.00 O ATOM 246 CB ASN A 21 -3.410 5.500 1.420 1.00 0.00 C ATOM 247 CG ASN A 21 -2.849 6.344 2.548 1.00 0.00 C ATOM 248 OD1 ASN A 21 -2.103 5.857 3.395 1.00 0.00 O ATOM 249 ND2 ASN A 21 -3.204 7.620 2.565 1.00 0.00 N ATOM 0 H ASN A 21 -2.420 3.207 1.946 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.832 4.647 2.753 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.592 5.150 0.791 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.053 6.118 0.793 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.856 8.236 3.299 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.825 7.986 1.844 1.00 0.00 H new ATOM 256 N TYR A 22 -6.001 2.848 1.241 1.00 0.00 N ATOM 257 CA TYR A 22 -6.927 2.143 0.348 1.00 0.00 C ATOM 258 C TYR A 22 -7.301 2.942 -0.896 1.00 0.00 C ATOM 259 O TYR A 22 -7.589 4.137 -0.830 1.00 0.00 O ATOM 260 CB TYR A 22 -8.203 1.747 1.099 1.00 0.00 C ATOM 261 CG TYR A 22 -8.039 0.550 2.014 1.00 0.00 C ATOM 262 CD1 TYR A 22 -7.093 0.545 3.031 1.00 0.00 C ATOM 263 CD2 TYR A 22 -8.840 -0.574 1.859 1.00 0.00 C ATOM 264 CE1 TYR A 22 -6.947 -0.546 3.865 1.00 0.00 C ATOM 265 CE2 TYR A 22 -8.700 -1.669 2.691 1.00 0.00 C ATOM 266 CZ TYR A 22 -7.753 -1.650 3.691 1.00 0.00 C ATOM 267 OH TYR A 22 -7.611 -2.736 4.520 1.00 0.00 O ATOM 0 H TYR A 22 -6.126 2.603 2.223 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.395 1.254 0.011 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.542 2.598 1.690 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.986 1.530 0.373 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.461 1.409 3.172 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.584 -0.593 1.076 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.205 -0.534 4.650 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.330 -2.536 2.558 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.255 -3.429 4.265 1.00 0.00 H new ATOM 277 N PRO A 23 -7.287 2.272 -2.056 1.00 0.00 N ATOM 278 CA PRO A 23 -6.952 0.849 -2.150 1.00 0.00 C ATOM 279 C PRO A 23 -5.451 0.547 -2.272 1.00 0.00 C ATOM 280 O PRO A 23 -5.002 -0.538 -1.899 1.00 0.00 O ATOM 281 CB PRO A 23 -7.680 0.429 -3.421 1.00 0.00 C ATOM 282 CG PRO A 23 -7.680 1.643 -4.288 1.00 0.00 C ATOM 283 CD PRO A 23 -7.618 2.845 -3.372 1.00 0.00 C ATOM 0 HA PRO A 23 -7.241 0.317 -1.244 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.173 -0.404 -3.909 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.696 0.100 -3.203 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.827 1.632 -4.966 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -8.578 1.675 -4.905 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.861 3.558 -3.699 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.568 3.378 -3.348 1.00 0.00 H new ATOM 291 N ILE A 24 -4.690 1.481 -2.822 1.00 0.00 N ATOM 292 CA ILE A 24 -3.255 1.277 -3.029 1.00 0.00 C ATOM 293 C ILE A 24 -2.419 1.697 -1.823 1.00 0.00 C ATOM 294 O ILE A 24 -2.809 2.559 -1.046 1.00 0.00 O ATOM 295 CB ILE A 24 -2.734 2.026 -4.285 1.00 0.00 C ATOM 296 CG1 ILE A 24 -2.714 3.554 -4.079 1.00 0.00 C ATOM 297 CG2 ILE A 24 -3.569 1.663 -5.506 1.00 0.00 C ATOM 298 CD1 ILE A 24 -4.083 4.209 -4.034 1.00 0.00 C ATOM 0 H ILE A 24 -5.037 2.388 -3.134 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.139 0.203 -3.176 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.705 1.707 -4.452 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.191 3.774 -3.148 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.136 4.007 -4.884 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.190 2.197 -6.378 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.507 0.589 -5.683 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.608 1.943 -5.332 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.968 5.283 -3.886 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.605 4.026 -4.973 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.660 3.789 -3.210 1.00 0.00 H new ATOM 310 N CYS A 25 -1.255 1.086 -1.683 1.00 0.00 N ATOM 311 CA CYS A 25 -0.355 1.408 -0.589 1.00 0.00 C ATOM 312 C CYS A 25 0.568 2.550 -0.995 1.00 0.00 C ATOM 313 O CYS A 25 1.039 2.598 -2.135 1.00 0.00 O ATOM 314 CB CYS A 25 0.477 0.184 -0.197 1.00 0.00 C ATOM 315 SG CYS A 25 -0.485 -1.169 0.547 1.00 0.00 S ATOM 0 H CYS A 25 -0.911 0.363 -2.315 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.951 1.714 0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.987 -0.193 -1.084 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.249 0.495 0.507 1.00 0.00 H new ATOM 320 N VAL A 26 0.831 3.464 -0.072 1.00 0.00 N ATOM 321 CA VAL A 26 1.709 4.593 -0.355 1.00 0.00 C ATOM 322 C VAL A 26 3.003 4.485 0.446 1.00 0.00 C ATOM 323 O VAL A 26 2.988 4.092 1.611 1.00 0.00 O ATOM 324 CB VAL A 26 1.027 5.951 -0.065 1.00 0.00 C ATOM 325 CG1 VAL A 26 -0.157 6.164 -0.995 1.00 0.00 C ATOM 326 CG2 VAL A 26 0.588 6.046 1.388 1.00 0.00 C ATOM 0 H VAL A 26 0.452 3.448 0.875 1.00 0.00 H new ATOM 0 HA VAL A 26 1.938 4.555 -1.420 1.00 0.00 H new ATOM 0 HB VAL A 26 1.758 6.739 -0.247 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.624 7.124 -0.776 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.187 6.155 -2.029 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.884 5.365 -0.847 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.112 7.011 1.562 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.121 5.247 1.607 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.457 5.948 2.038 1.00 0.00 H new ATOM 336 N LYS A 27 4.118 4.823 -0.184 1.00 0.00 N ATOM 337 CA LYS A 27 5.418 4.760 0.469 1.00 0.00 C ATOM 338 C LYS A 27 6.364 5.788 -0.132 1.00 0.00 C ATOM 339 O LYS A 27 6.295 6.064 -1.327 1.00 0.00 O ATOM 340 CB LYS A 27 6.030 3.365 0.331 1.00 0.00 C ATOM 341 CG LYS A 27 7.356 3.217 1.059 1.00 0.00 C ATOM 342 CD LYS A 27 8.094 1.960 0.640 1.00 0.00 C ATOM 343 CE LYS A 27 9.481 1.908 1.260 1.00 0.00 C ATOM 344 NZ LYS A 27 10.259 0.742 0.775 1.00 0.00 N ATOM 0 H LYS A 27 4.149 5.145 -1.151 1.00 0.00 H new ATOM 0 HA LYS A 27 5.271 4.978 1.527 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.327 2.627 0.717 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.177 3.143 -0.726 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.980 4.088 0.858 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.179 3.193 2.134 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.524 1.082 0.943 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.176 1.928 -0.446 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.019 2.827 1.025 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.392 1.859 2.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.272 0.976 0.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.091 -0.072 1.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.960 0.503 -0.192 1.00 0.00 H new ATOM 358 N ASP A 28 7.245 6.334 0.706 1.00 0.00 N ATOM 359 CA ASP A 28 8.238 7.328 0.285 1.00 0.00 C ATOM 360 C ASP A 28 7.581 8.505 -0.431 1.00 0.00 C ATOM 361 O ASP A 28 8.140 9.079 -1.364 1.00 0.00 O ATOM 362 CB ASP A 28 9.302 6.682 -0.616 1.00 0.00 C ATOM 363 CG ASP A 28 10.048 5.554 0.077 1.00 0.00 C ATOM 364 OD1 ASP A 28 10.589 5.786 1.178 1.00 0.00 O ATOM 365 OD2 ASP A 28 10.089 4.431 -0.476 1.00 0.00 O ATOM 0 H ASP A 28 7.292 6.101 1.698 1.00 0.00 H new ATOM 0 HA ASP A 28 8.723 7.710 1.183 1.00 0.00 H new ATOM 0 HB2 ASP A 28 8.825 6.297 -1.517 1.00 0.00 H new ATOM 0 HB3 ASP A 28 10.015 7.443 -0.933 1.00 0.00 H new TER 370 ASP A 28