USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 177 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 20 ASN :FLIP amide:sc= 1.16 F(o=-1.3!,f=1.7) USER MOD Set 1.2: A 27 TYR OH : rot 165:sc= 0.561 USER MOD Set 2.1: A 9 SER OG : rot 180:sc= 0.58 USER MOD Set 2.2: A 12 SER OG : rot 93:sc= 0.433 USER MOD Single : A 1 CYS N :NH3+ -151:sc= 0.139 (180deg=0.00241) USER MOD Single : A 2 LYS NZ :NH3+ 133:sc=-0.00901 (180deg=-1.65) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 57:sc= 0.624 USER MOD Single : A 10 LYS NZ :NH3+ -141:sc= -2.25! (180deg=-5.01!) USER MOD Single : A 11 THR OG1 : rot -22:sc= 0.393 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -2.63 K(o=-2.6,f=-6.9!) USER MOD Single : A 18 SER OG : rot 99:sc= 1.24 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -19:sc= -0.668 USER MOD Single : A 24 LYS NZ :NH3+ -168:sc= -0.0539 (180deg=-0.318) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 15.826 6.908 5.753 1.00 0.00 N ATOM 2 CA CYS A 1 15.764 5.796 4.766 1.00 0.00 C ATOM 3 C CYS A 1 16.106 6.268 3.349 1.00 0.00 C ATOM 4 O CYS A 1 15.980 7.433 3.024 1.00 0.00 O ATOM 5 CB CYS A 1 14.361 5.184 4.758 1.00 0.00 C ATOM 6 SG CYS A 1 12.945 6.281 4.496 1.00 0.00 S ATOM 0 H1 CYS A 1 16.079 6.529 6.688 1.00 0.00 H new ATOM 0 H2 CYS A 1 16.544 7.598 5.454 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.899 7.375 5.808 1.00 0.00 H new ATOM 0 HA CYS A 1 16.502 5.053 5.068 1.00 0.00 H new ATOM 0 HB2 CYS A 1 14.337 4.419 3.982 1.00 0.00 H new ATOM 0 HB3 CYS A 1 14.215 4.675 5.711 1.00 0.00 H new ATOM 13 N LYS A 2 16.531 5.316 2.557 1.00 0.00 N ATOM 14 CA LYS A 2 16.916 5.579 1.137 1.00 0.00 C ATOM 15 C LYS A 2 15.753 5.305 0.177 1.00 0.00 C ATOM 16 O LYS A 2 14.772 4.679 0.533 1.00 0.00 O ATOM 17 CB LYS A 2 18.127 4.683 0.758 1.00 0.00 C ATOM 18 CG LYS A 2 19.439 5.088 1.505 1.00 0.00 C ATOM 19 CD LYS A 2 19.352 5.021 3.053 1.00 0.00 C ATOM 20 CE LYS A 2 19.007 3.602 3.519 1.00 0.00 C ATOM 21 NZ LYS A 2 18.902 3.570 5.006 1.00 0.00 N ATOM 0 H LYS A 2 16.629 4.342 2.844 1.00 0.00 H new ATOM 0 HA LYS A 2 17.184 6.632 1.047 1.00 0.00 H new ATOM 0 HB2 LYS A 2 17.890 3.644 0.987 1.00 0.00 H new ATOM 0 HB3 LYS A 2 18.294 4.742 -0.318 1.00 0.00 H new ATOM 0 HG2 LYS A 2 20.246 4.436 1.172 1.00 0.00 H new ATOM 0 HG3 LYS A 2 19.708 6.103 1.214 1.00 0.00 H new ATOM 0 HD2 LYS A 2 20.302 5.331 3.489 1.00 0.00 H new ATOM 0 HD3 LYS A 2 18.595 5.720 3.410 1.00 0.00 H new ATOM 0 HE2 LYS A 2 18.066 3.281 3.072 1.00 0.00 H new ATOM 0 HE3 LYS A 2 19.774 2.903 3.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 18.036 3.065 5.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 19.730 3.080 5.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 18.867 4.543 5.373 1.00 0.00 H new ATOM 35 N SER A 3 15.927 5.797 -1.024 1.00 0.00 N ATOM 36 CA SER A 3 14.904 5.635 -2.103 1.00 0.00 C ATOM 37 C SER A 3 14.690 4.151 -2.462 1.00 0.00 C ATOM 38 O SER A 3 15.570 3.340 -2.244 1.00 0.00 O ATOM 39 CB SER A 3 15.382 6.415 -3.345 1.00 0.00 C ATOM 40 OG SER A 3 16.629 5.821 -3.683 1.00 0.00 O ATOM 0 H SER A 3 16.757 6.317 -1.309 1.00 0.00 H new ATOM 0 HA SER A 3 13.949 6.024 -1.749 1.00 0.00 H new ATOM 0 HB2 SER A 3 14.668 6.332 -4.164 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.495 7.477 -3.127 1.00 0.00 H new ATOM 0 HG SER A 3 17.000 6.266 -4.473 1.00 0.00 H new ATOM 61 N GLY A 5 14.294 0.723 -4.706 1.00 0.00 N ATOM 62 CA GLY A 5 15.185 0.087 -5.714 1.00 0.00 C ATOM 63 C GLY A 5 16.683 0.237 -5.393 1.00 0.00 C ATOM 64 O GLY A 5 17.510 -0.097 -6.219 1.00 0.00 O ATOM 0 HA2 GLY A 5 14.941 -0.973 -5.785 1.00 0.00 H new ATOM 0 HA3 GLY A 5 14.986 0.526 -6.692 1.00 0.00 H new ATOM 68 N SER A 6 16.996 0.728 -4.215 1.00 0.00 N ATOM 69 CA SER A 6 18.434 0.907 -3.815 1.00 0.00 C ATOM 70 C SER A 6 19.067 -0.485 -3.733 1.00 0.00 C ATOM 71 O SER A 6 18.487 -1.374 -3.143 1.00 0.00 O ATOM 72 CB SER A 6 18.528 1.552 -2.443 1.00 0.00 C ATOM 73 OG SER A 6 19.919 1.758 -2.238 1.00 0.00 O ATOM 0 H SER A 6 16.316 1.014 -3.510 1.00 0.00 H new ATOM 0 HA SER A 6 18.941 1.542 -4.542 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.979 2.493 -2.409 1.00 0.00 H new ATOM 0 HB3 SER A 6 18.105 0.908 -1.672 1.00 0.00 H new ATOM 0 HG SER A 6 20.062 2.177 -1.364 1.00 0.00 H new ATOM 79 N SER A 7 20.228 -0.632 -4.311 1.00 0.00 N ATOM 80 CA SER A 7 20.915 -1.956 -4.286 1.00 0.00 C ATOM 81 C SER A 7 21.327 -2.471 -2.889 1.00 0.00 C ATOM 82 O SER A 7 22.449 -2.289 -2.454 1.00 0.00 O ATOM 83 CB SER A 7 22.154 -1.859 -5.214 1.00 0.00 C ATOM 84 OG SER A 7 22.940 -0.804 -4.677 1.00 0.00 O ATOM 0 H SER A 7 20.731 0.108 -4.800 1.00 0.00 H new ATOM 0 HA SER A 7 20.191 -2.694 -4.632 1.00 0.00 H new ATOM 0 HB2 SER A 7 22.710 -2.796 -5.228 1.00 0.00 H new ATOM 0 HB3 SER A 7 21.860 -1.647 -6.242 1.00 0.00 H new ATOM 0 HG SER A 7 23.159 -1.002 -3.743 1.00 0.00 H new ATOM 90 N CYS A 8 20.386 -3.104 -2.228 1.00 0.00 N ATOM 91 CA CYS A 8 20.629 -3.668 -0.865 1.00 0.00 C ATOM 92 C CYS A 8 20.234 -5.151 -0.850 1.00 0.00 C ATOM 93 O CYS A 8 19.118 -5.504 -1.175 1.00 0.00 O ATOM 94 CB CYS A 8 19.809 -2.838 0.126 1.00 0.00 C ATOM 95 SG CYS A 8 18.023 -2.658 -0.098 1.00 0.00 S ATOM 0 H CYS A 8 19.442 -3.255 -2.585 1.00 0.00 H new ATOM 0 HA CYS A 8 21.681 -3.616 -0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.969 -3.265 1.116 1.00 0.00 H new ATOM 0 HB3 CYS A 8 20.236 -1.835 0.139 1.00 0.00 H new ATOM 100 N SER A 9 21.203 -5.948 -0.467 1.00 0.00 N ATOM 101 CA SER A 9 21.086 -7.442 -0.370 1.00 0.00 C ATOM 102 C SER A 9 19.729 -8.048 0.060 1.00 0.00 C ATOM 103 O SER A 9 18.828 -8.131 -0.751 1.00 0.00 O ATOM 104 CB SER A 9 22.222 -7.916 0.581 1.00 0.00 C ATOM 105 OG SER A 9 22.005 -7.232 1.806 1.00 0.00 O ATOM 0 H SER A 9 22.125 -5.601 -0.202 1.00 0.00 H new ATOM 0 HA SER A 9 21.171 -7.812 -1.392 1.00 0.00 H new ATOM 0 HB2 SER A 9 22.188 -8.996 0.724 1.00 0.00 H new ATOM 0 HB3 SER A 9 23.203 -7.679 0.168 1.00 0.00 H new ATOM 0 HG SER A 9 22.694 -7.492 2.452 1.00 0.00 H new ATOM 111 N LYS A 10 19.594 -8.459 1.297 1.00 0.00 N ATOM 112 CA LYS A 10 18.303 -9.060 1.759 1.00 0.00 C ATOM 113 C LYS A 10 18.033 -8.762 3.233 1.00 0.00 C ATOM 114 O LYS A 10 16.898 -8.587 3.624 1.00 0.00 O ATOM 115 CB LYS A 10 18.376 -10.588 1.511 1.00 0.00 C ATOM 116 CG LYS A 10 19.550 -11.236 2.301 1.00 0.00 C ATOM 117 CD LYS A 10 19.649 -12.784 2.120 1.00 0.00 C ATOM 118 CE LYS A 10 19.953 -13.242 0.670 1.00 0.00 C ATOM 119 NZ LYS A 10 18.837 -12.922 -0.259 1.00 0.00 N ATOM 0 H LYS A 10 20.323 -8.404 2.008 1.00 0.00 H new ATOM 0 HA LYS A 10 17.477 -8.621 1.200 1.00 0.00 H new ATOM 0 HB2 LYS A 10 17.436 -11.052 1.808 1.00 0.00 H new ATOM 0 HB3 LYS A 10 18.503 -10.780 0.445 1.00 0.00 H new ATOM 0 HG2 LYS A 10 20.487 -10.781 1.980 1.00 0.00 H new ATOM 0 HG3 LYS A 10 19.432 -11.010 3.361 1.00 0.00 H new ATOM 0 HD2 LYS A 10 20.429 -13.165 2.779 1.00 0.00 H new ATOM 0 HD3 LYS A 10 18.711 -13.236 2.441 1.00 0.00 H new ATOM 0 HE2 LYS A 10 20.866 -12.759 0.321 1.00 0.00 H new ATOM 0 HE3 LYS A 10 20.137 -14.316 0.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 18.711 -13.704 -0.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 17.960 -12.789 0.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 19.058 -12.049 -0.779 1.00 0.00 H new ATOM 133 N THR A 11 19.093 -8.715 3.995 1.00 0.00 N ATOM 134 CA THR A 11 18.996 -8.438 5.462 1.00 0.00 C ATOM 135 C THR A 11 19.074 -6.925 5.730 1.00 0.00 C ATOM 136 O THR A 11 18.826 -6.474 6.832 1.00 0.00 O ATOM 137 CB THR A 11 20.158 -9.198 6.151 1.00 0.00 C ATOM 138 OG1 THR A 11 20.032 -8.913 7.538 1.00 0.00 O ATOM 139 CG2 THR A 11 21.542 -8.636 5.750 1.00 0.00 C ATOM 0 H THR A 11 20.044 -8.860 3.656 1.00 0.00 H new ATOM 0 HA THR A 11 18.041 -8.778 5.862 1.00 0.00 H new ATOM 0 HB THR A 11 20.101 -10.252 5.879 1.00 0.00 H new ATOM 0 HG1 THR A 11 19.521 -8.086 7.657 1.00 0.00 H new ATOM 0 HG21 THR A 11 22.325 -9.200 6.257 1.00 0.00 H new ATOM 0 HG22 THR A 11 21.672 -8.725 4.671 1.00 0.00 H new ATOM 0 HG23 THR A 11 21.606 -7.587 6.038 1.00 0.00 H new ATOM 147 N SER A 12 19.416 -6.197 4.699 1.00 0.00 N ATOM 148 CA SER A 12 19.540 -4.714 4.792 1.00 0.00 C ATOM 149 C SER A 12 18.242 -4.016 5.222 1.00 0.00 C ATOM 150 O SER A 12 18.193 -3.431 6.285 1.00 0.00 O ATOM 151 CB SER A 12 19.978 -4.183 3.425 1.00 0.00 C ATOM 152 OG SER A 12 21.231 -4.806 3.185 1.00 0.00 O ATOM 0 H SER A 12 19.619 -6.579 3.775 1.00 0.00 H new ATOM 0 HA SER A 12 20.276 -4.493 5.565 1.00 0.00 H new ATOM 0 HB2 SER A 12 19.254 -4.437 2.650 1.00 0.00 H new ATOM 0 HB3 SER A 12 20.070 -3.097 3.432 1.00 0.00 H new ATOM 0 HG SER A 12 21.094 -5.631 2.675 1.00 0.00 H new ATOM 158 N TYR A 13 17.234 -4.103 4.382 1.00 0.00 N ATOM 159 CA TYR A 13 15.898 -3.466 4.657 1.00 0.00 C ATOM 160 C TYR A 13 16.075 -1.952 4.937 1.00 0.00 C ATOM 161 O TYR A 13 15.213 -1.311 5.508 1.00 0.00 O ATOM 162 CB TYR A 13 15.235 -4.136 5.893 1.00 0.00 C ATOM 163 CG TYR A 13 15.054 -5.651 5.693 1.00 0.00 C ATOM 164 CD1 TYR A 13 14.360 -6.154 4.608 1.00 0.00 C ATOM 165 CD2 TYR A 13 15.583 -6.537 6.613 1.00 0.00 C ATOM 166 CE1 TYR A 13 14.199 -7.515 4.449 1.00 0.00 C ATOM 167 CE2 TYR A 13 15.422 -7.896 6.454 1.00 0.00 C ATOM 168 CZ TYR A 13 14.730 -8.394 5.372 1.00 0.00 C ATOM 169 OH TYR A 13 14.570 -9.754 5.212 1.00 0.00 O ATOM 0 H TYR A 13 17.282 -4.602 3.494 1.00 0.00 H new ATOM 0 HA TYR A 13 15.263 -3.601 3.781 1.00 0.00 H new ATOM 0 HB2 TYR A 13 15.848 -3.957 6.776 1.00 0.00 H new ATOM 0 HB3 TYR A 13 14.265 -3.675 6.079 1.00 0.00 H new ATOM 0 HD1 TYR A 13 13.941 -5.476 3.879 1.00 0.00 H new ATOM 0 HD2 TYR A 13 16.128 -6.160 7.465 1.00 0.00 H new ATOM 0 HE1 TYR A 13 13.654 -7.895 3.597 1.00 0.00 H new ATOM 0 HE2 TYR A 13 15.841 -8.575 7.182 1.00 0.00 H new ATOM 0 HH TYR A 13 15.008 -10.224 5.952 1.00 0.00 H new ATOM 179 N ASN A 14 17.202 -1.437 4.509 1.00 0.00 N ATOM 180 CA ASN A 14 17.552 0.004 4.697 1.00 0.00 C ATOM 181 C ASN A 14 16.562 1.007 4.073 1.00 0.00 C ATOM 182 O ASN A 14 16.344 2.067 4.629 1.00 0.00 O ATOM 183 CB ASN A 14 18.978 0.201 4.119 1.00 0.00 C ATOM 184 CG ASN A 14 19.049 -0.072 2.605 1.00 0.00 C ATOM 185 OD1 ASN A 14 18.203 -0.717 2.020 1.00 0.00 O ATOM 186 ND2 ASN A 14 20.057 0.406 1.929 1.00 0.00 N ATOM 0 H ASN A 14 17.917 -1.976 4.021 1.00 0.00 H new ATOM 0 HA ASN A 14 17.501 0.224 5.763 1.00 0.00 H new ATOM 0 HB2 ASN A 14 19.308 1.221 4.316 1.00 0.00 H new ATOM 0 HB3 ASN A 14 19.670 -0.463 4.637 1.00 0.00 H new ATOM 0 HD21 ASN A 14 20.125 0.236 0.926 1.00 0.00 H new ATOM 0 HD22 ASN A 14 20.777 0.950 2.404 1.00 0.00 H new ATOM 193 N CYS A 15 15.989 0.660 2.947 1.00 0.00 N ATOM 194 CA CYS A 15 15.012 1.579 2.277 1.00 0.00 C ATOM 195 C CYS A 15 13.700 1.729 3.038 1.00 0.00 C ATOM 196 O CYS A 15 13.277 0.829 3.740 1.00 0.00 O ATOM 197 CB CYS A 15 14.679 1.065 0.869 1.00 0.00 C ATOM 198 SG CYS A 15 15.982 1.119 -0.379 1.00 0.00 S ATOM 0 H CYS A 15 16.155 -0.221 2.461 1.00 0.00 H new ATOM 0 HA CYS A 15 15.501 2.553 2.244 1.00 0.00 H new ATOM 0 HB2 CYS A 15 14.346 0.031 0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.833 1.641 0.494 1.00 0.00 H new ATOM 203 N CYS A 16 13.118 2.890 2.853 1.00 0.00 N ATOM 204 CA CYS A 16 11.820 3.275 3.482 1.00 0.00 C ATOM 205 C CYS A 16 10.845 2.094 3.361 1.00 0.00 C ATOM 206 O CYS A 16 10.092 1.797 4.269 1.00 0.00 O ATOM 207 CB CYS A 16 11.291 4.502 2.736 1.00 0.00 C ATOM 208 SG CYS A 16 12.423 5.906 2.584 1.00 0.00 S ATOM 0 H CYS A 16 13.514 3.620 2.261 1.00 0.00 H new ATOM 0 HA CYS A 16 11.939 3.516 4.538 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.997 4.191 1.734 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.388 4.845 3.241 1.00 0.00 H new ATOM 213 N ARG A 17 10.917 1.468 2.212 1.00 0.00 N ATOM 214 CA ARG A 17 10.058 0.295 1.905 1.00 0.00 C ATOM 215 C ARG A 17 10.853 -0.936 2.382 1.00 0.00 C ATOM 216 O ARG A 17 10.753 -1.262 3.549 1.00 0.00 O ATOM 217 CB ARG A 17 9.788 0.333 0.380 1.00 0.00 C ATOM 218 CG ARG A 17 8.841 -0.815 -0.014 1.00 0.00 C ATOM 219 CD ARG A 17 8.474 -0.677 -1.501 1.00 0.00 C ATOM 220 NE ARG A 17 7.578 -1.823 -1.858 1.00 0.00 N ATOM 221 CZ ARG A 17 6.271 -1.728 -1.892 1.00 0.00 C ATOM 222 NH1 ARG A 17 5.661 -0.606 -1.610 1.00 0.00 N ATOM 223 NH2 ARG A 17 5.600 -2.798 -2.220 1.00 0.00 N ATOM 0 H ARG A 17 11.553 1.732 1.459 1.00 0.00 H new ATOM 0 HA ARG A 17 9.087 0.279 2.400 1.00 0.00 H new ATOM 0 HB2 ARG A 17 9.347 1.291 0.104 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.727 0.245 -0.167 1.00 0.00 H new ATOM 0 HG2 ARG A 17 9.321 -1.777 0.167 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.941 -0.787 0.600 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.971 0.273 -1.684 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.372 -0.687 -2.119 1.00 0.00 H new ATOM 0 HE ARG A 17 8.005 -2.721 -2.086 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.204 0.220 -1.357 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.643 -0.557 -1.643 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.094 -3.663 -2.437 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.581 -2.769 -2.259 1.00 0.00 H new ATOM 237 N SER A 18 11.609 -1.586 1.527 1.00 0.00 N ATOM 238 CA SER A 18 12.394 -2.791 1.985 1.00 0.00 C ATOM 239 C SER A 18 13.382 -3.296 0.919 1.00 0.00 C ATOM 240 O SER A 18 13.409 -2.761 -0.170 1.00 0.00 O ATOM 241 CB SER A 18 11.389 -3.921 2.374 1.00 0.00 C ATOM 242 OG SER A 18 10.560 -4.096 1.236 1.00 0.00 O ATOM 0 H SER A 18 11.719 -1.342 0.543 1.00 0.00 H new ATOM 0 HA SER A 18 12.995 -2.499 2.846 1.00 0.00 H new ATOM 0 HB2 SER A 18 11.913 -4.844 2.624 1.00 0.00 H new ATOM 0 HB3 SER A 18 10.802 -3.641 3.248 1.00 0.00 H new ATOM 0 HG SER A 18 10.879 -4.862 0.714 1.00 0.00 H new ATOM 248 N CYS A 19 14.160 -4.299 1.264 1.00 0.00 N ATOM 249 CA CYS A 19 15.170 -4.896 0.337 1.00 0.00 C ATOM 250 C CYS A 19 14.751 -6.269 -0.205 1.00 0.00 C ATOM 251 O CYS A 19 14.680 -7.238 0.526 1.00 0.00 O ATOM 252 CB CYS A 19 16.477 -4.972 1.113 1.00 0.00 C ATOM 253 SG CYS A 19 17.122 -3.348 1.573 1.00 0.00 S ATOM 0 H CYS A 19 14.132 -4.740 2.183 1.00 0.00 H new ATOM 0 HA CYS A 19 15.273 -4.272 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 19 16.323 -5.564 2.015 1.00 0.00 H new ATOM 0 HB3 CYS A 19 17.220 -5.495 0.511 1.00 0.00 H new ATOM 258 N ASN A 20 14.488 -6.290 -1.490 1.00 0.00 N ATOM 259 CA ASN A 20 14.065 -7.548 -2.180 1.00 0.00 C ATOM 260 C ASN A 20 15.308 -8.384 -2.571 1.00 0.00 C ATOM 261 O ASN A 20 16.233 -7.844 -3.151 1.00 0.00 O ATOM 262 CB ASN A 20 13.256 -7.161 -3.432 1.00 0.00 C ATOM 263 CG ASN A 20 12.633 -8.404 -4.094 1.00 0.00 C ATOM 264 OD1 ASN A 20 12.694 -8.551 -5.386 1.00 0.00 O flip ATOM 265 ND2 ASN A 20 12.074 -9.265 -3.446 1.00 0.00 N flip ATOM 0 H ASN A 20 14.550 -5.474 -2.099 1.00 0.00 H new ATOM 0 HA ASN A 20 13.449 -8.155 -1.516 1.00 0.00 H new ATOM 0 HB2 ASN A 20 12.469 -6.458 -3.158 1.00 0.00 H new ATOM 0 HB3 ASN A 20 13.904 -6.652 -4.145 1.00 0.00 H new ATOM 0 HD21 ASN A 20 12.010 -9.179 -2.432 1.00 0.00 H new ATOM 0 HD22 ASN A 20 11.669 -10.075 -3.916 1.00 0.00 H new ATOM 287 N TYR A 22 15.986 -11.387 -4.475 1.00 0.00 N ATOM 288 CA TYR A 22 16.325 -11.981 -5.817 1.00 0.00 C ATOM 289 C TYR A 22 16.603 -10.916 -6.890 1.00 0.00 C ATOM 290 O TYR A 22 16.527 -11.141 -8.083 1.00 0.00 O ATOM 291 CB TYR A 22 15.152 -12.913 -6.233 1.00 0.00 C ATOM 292 CG TYR A 22 13.780 -12.222 -6.315 1.00 0.00 C ATOM 293 CD1 TYR A 22 13.386 -11.557 -7.460 1.00 0.00 C ATOM 294 CD2 TYR A 22 12.909 -12.278 -5.244 1.00 0.00 C ATOM 295 CE1 TYR A 22 12.144 -10.962 -7.534 1.00 0.00 C ATOM 296 CE2 TYR A 22 11.667 -11.683 -5.318 1.00 0.00 C ATOM 297 CZ TYR A 22 11.276 -11.022 -6.463 1.00 0.00 C ATOM 298 OH TYR A 22 10.035 -10.424 -6.533 1.00 0.00 O ATOM 0 HA TYR A 22 17.252 -12.547 -5.730 1.00 0.00 H new ATOM 0 HB2 TYR A 22 15.381 -13.352 -7.204 1.00 0.00 H new ATOM 0 HB3 TYR A 22 15.088 -13.734 -5.519 1.00 0.00 H new ATOM 0 HD1 TYR A 22 14.057 -11.503 -8.305 1.00 0.00 H new ATOM 0 HD2 TYR A 22 13.203 -12.792 -4.341 1.00 0.00 H new ATOM 0 HE1 TYR A 22 11.849 -10.446 -8.436 1.00 0.00 H new ATOM 0 HE2 TYR A 22 10.996 -11.735 -4.473 1.00 0.00 H new ATOM 0 HH TYR A 22 9.556 -10.566 -5.690 1.00 0.00 H new ATOM 308 N THR A 23 16.925 -9.774 -6.360 1.00 0.00 N ATOM 309 CA THR A 23 17.261 -8.534 -7.115 1.00 0.00 C ATOM 310 C THR A 23 18.231 -7.740 -6.236 1.00 0.00 C ATOM 311 O THR A 23 18.846 -6.807 -6.713 1.00 0.00 O ATOM 312 CB THR A 23 15.956 -7.775 -7.377 1.00 0.00 C ATOM 313 OG1 THR A 23 16.335 -6.600 -8.078 1.00 0.00 O ATOM 314 CG2 THR A 23 15.317 -7.321 -6.072 1.00 0.00 C ATOM 0 H THR A 23 16.972 -9.642 -5.350 1.00 0.00 H new ATOM 0 HA THR A 23 17.731 -8.727 -8.079 1.00 0.00 H new ATOM 0 HB THR A 23 15.252 -8.410 -7.915 1.00 0.00 H new ATOM 0 HG1 THR A 23 17.290 -6.429 -7.938 1.00 0.00 H new ATOM 0 HG21 THR A 23 14.393 -6.785 -6.287 1.00 0.00 H new ATOM 0 HG22 THR A 23 15.097 -8.191 -5.453 1.00 0.00 H new ATOM 0 HG23 THR A 23 16.004 -6.662 -5.541 1.00 0.00 H new ATOM 322 N LYS A 24 18.323 -8.153 -4.987 1.00 0.00 N ATOM 323 CA LYS A 24 19.206 -7.521 -3.962 1.00 0.00 C ATOM 324 C LYS A 24 19.215 -6.002 -4.111 1.00 0.00 C ATOM 325 O LYS A 24 20.224 -5.330 -4.008 1.00 0.00 O ATOM 326 CB LYS A 24 20.649 -8.111 -4.090 1.00 0.00 C ATOM 327 CG LYS A 24 21.247 -7.924 -5.496 1.00 0.00 C ATOM 328 CD LYS A 24 22.717 -8.419 -5.550 1.00 0.00 C ATOM 329 CE LYS A 24 23.607 -7.652 -4.542 1.00 0.00 C ATOM 330 NZ LYS A 24 23.519 -6.183 -4.786 1.00 0.00 N ATOM 0 H LYS A 24 17.790 -8.945 -4.627 1.00 0.00 H new ATOM 0 HA LYS A 24 18.819 -7.745 -2.968 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.299 -7.632 -3.357 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.625 -9.174 -3.849 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.649 -8.472 -6.224 1.00 0.00 H new ATOM 0 HG3 LYS A 24 21.204 -6.871 -5.775 1.00 0.00 H new ATOM 0 HD2 LYS A 24 22.752 -9.486 -5.330 1.00 0.00 H new ATOM 0 HD3 LYS A 24 23.110 -8.288 -6.558 1.00 0.00 H new ATOM 0 HE2 LYS A 24 23.292 -7.878 -3.523 1.00 0.00 H new ATOM 0 HE3 LYS A 24 24.642 -7.982 -4.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 24.264 -5.696 -4.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 23.643 -5.992 -5.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 22.588 -5.835 -4.479 1.00 0.00 H new ATOM 344 N ARG A 25 18.018 -5.541 -4.359 1.00 0.00 N ATOM 345 CA ARG A 25 17.762 -4.090 -4.545 1.00 0.00 C ATOM 346 C ARG A 25 16.441 -3.874 -3.794 1.00 0.00 C ATOM 347 O ARG A 25 15.756 -4.837 -3.504 1.00 0.00 O ATOM 348 CB ARG A 25 17.620 -3.771 -6.069 1.00 0.00 C ATOM 349 CG ARG A 25 16.197 -3.973 -6.640 1.00 0.00 C ATOM 350 CD ARG A 25 16.173 -3.584 -8.128 1.00 0.00 C ATOM 351 NE ARG A 25 16.523 -2.133 -8.211 1.00 0.00 N ATOM 352 CZ ARG A 25 16.460 -1.463 -9.333 1.00 0.00 C ATOM 353 NH1 ARG A 25 16.083 -2.045 -10.440 1.00 0.00 N ATOM 354 NH2 ARG A 25 16.786 -0.202 -9.299 1.00 0.00 N ATOM 0 H ARG A 25 17.188 -6.128 -4.442 1.00 0.00 H new ATOM 0 HA ARG A 25 18.559 -3.444 -4.177 1.00 0.00 H new ATOM 0 HB2 ARG A 25 17.922 -2.738 -6.240 1.00 0.00 H new ATOM 0 HB3 ARG A 25 18.313 -4.402 -6.625 1.00 0.00 H new ATOM 0 HG2 ARG A 25 15.892 -5.013 -6.521 1.00 0.00 H new ATOM 0 HG3 ARG A 25 15.483 -3.366 -6.084 1.00 0.00 H new ATOM 0 HD2 ARG A 25 16.885 -4.185 -8.694 1.00 0.00 H new ATOM 0 HD3 ARG A 25 15.188 -3.768 -8.558 1.00 0.00 H new ATOM 0 HE ARG A 25 16.821 -1.649 -7.364 1.00 0.00 H new ATOM 0 HH11 ARG A 25 15.833 -3.034 -10.437 1.00 0.00 H new ATOM 0 HH12 ARG A 25 16.038 -1.511 -11.308 1.00 0.00 H new ATOM 0 HH21 ARG A 25 17.076 0.226 -8.420 1.00 0.00 H new ATOM 0 HH22 ARG A 25 16.751 0.357 -10.151 1.00 0.00 H new ATOM 368 N CYS A 26 16.091 -2.651 -3.496 1.00 0.00 N ATOM 369 CA CYS A 26 14.818 -2.437 -2.766 1.00 0.00 C ATOM 370 C CYS A 26 13.587 -2.593 -3.649 1.00 0.00 C ATOM 371 O CYS A 26 13.665 -2.612 -4.861 1.00 0.00 O ATOM 372 CB CYS A 26 14.893 -1.050 -2.141 1.00 0.00 C ATOM 373 SG CYS A 26 16.162 -0.825 -0.876 1.00 0.00 S ATOM 0 H CYS A 26 16.622 -1.810 -3.723 1.00 0.00 H new ATOM 0 HA CYS A 26 14.703 -3.205 -2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.065 -0.323 -2.935 1.00 0.00 H new ATOM 0 HB3 CYS A 26 13.923 -0.817 -1.701 1.00 0.00 H new ATOM 378 N TYR A 27 12.466 -2.709 -2.994 1.00 0.00 N ATOM 379 CA TYR A 27 11.180 -2.869 -3.725 1.00 0.00 C ATOM 380 C TYR A 27 10.734 -1.529 -4.306 1.00 0.00 C ATOM 381 O TYR A 27 11.240 -0.478 -3.966 1.00 0.00 O ATOM 382 CB TYR A 27 10.120 -3.395 -2.760 1.00 0.00 C ATOM 383 CG TYR A 27 10.363 -4.834 -2.273 1.00 0.00 C ATOM 384 CD1 TYR A 27 11.238 -5.089 -1.244 1.00 0.00 C ATOM 385 CD2 TYR A 27 9.685 -5.898 -2.842 1.00 0.00 C ATOM 386 CE1 TYR A 27 11.438 -6.372 -0.782 1.00 0.00 C ATOM 387 CE2 TYR A 27 9.884 -7.185 -2.383 1.00 0.00 C ATOM 388 CZ TYR A 27 10.762 -7.430 -1.347 1.00 0.00 C ATOM 389 OH TYR A 27 10.964 -8.714 -0.880 1.00 0.00 O ATOM 0 H TYR A 27 12.386 -2.700 -1.977 1.00 0.00 H new ATOM 0 HA TYR A 27 11.314 -3.575 -4.544 1.00 0.00 H new ATOM 0 HB2 TYR A 27 10.074 -2.734 -1.894 1.00 0.00 H new ATOM 0 HB3 TYR A 27 9.147 -3.349 -3.248 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.777 -4.271 -0.790 1.00 0.00 H new ATOM 0 HD2 TYR A 27 8.994 -5.720 -3.653 1.00 0.00 H new ATOM 0 HE1 TYR A 27 12.130 -6.549 0.029 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.349 -8.005 -2.838 1.00 0.00 H new ATOM 0 HH TYR A 27 10.251 -9.299 -1.211 1.00 0.00 H new