USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 225 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 26 ASN : amide:sc= 0.175 K(o=0.93,f=-7.6!) USER MOD Set 1.2: A 27 LYS NZ :NH3+ 152:sc= 0.754 (180deg=-0.231) USER MOD Set 2.1: A 10 TYR OH : rot 180:sc= 0.352 USER MOD Set 2.2: A 21 ASN :FLIP amide:sc= 0.359 F(o=0.096,f=0.71) USER MOD Single : A 2 SER OG : rot -40:sc= 0.258 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.277 USER MOD Single : A 7 LYS NZ :NH3+ -178:sc= 1.35 (180deg=1.32) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN :FLIP amide:sc= 0 F(o=-0.73,f=0) USER MOD Single : A 17 THR OG1 : rot -110:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -159:sc= 1.25 (180deg=1.13) USER MOD Single : A 28 SER OG : rot 1:sc= 0.928 USER MOD Single : A 30 LYS NZ :NH3+ 160:sc= -0.0777 (180deg=-0.456) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 3.728 -1.248 -2.489 1.00 1.00 N ATOM 20 CA SER A 2 4.563 -2.474 -2.724 1.00 1.00 C ATOM 21 C SER A 2 6.062 -2.217 -2.601 1.00 1.00 C ATOM 22 O SER A 2 6.593 -1.322 -3.234 1.00 1.00 O ATOM 23 CB SER A 2 4.237 -3.024 -4.129 1.00 1.00 C ATOM 24 OG SER A 2 4.493 -1.952 -5.030 1.00 1.00 O ATOM 0 HA SER A 2 4.315 -3.198 -1.948 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.856 -3.890 -4.364 1.00 1.00 H new ATOM 0 HB3 SER A 2 3.198 -3.349 -4.191 1.00 1.00 H new ATOM 0 HG SER A 2 4.181 -1.111 -4.635 1.00 1.00 H new ATOM 30 N CYS A 3 6.688 -3.021 -1.774 1.00 1.00 N ATOM 31 CA CYS A 3 8.166 -2.872 -1.562 1.00 1.00 C ATOM 32 C CYS A 3 8.871 -4.190 -1.915 1.00 1.00 C ATOM 33 O CYS A 3 8.246 -5.083 -2.453 1.00 1.00 O ATOM 34 CB CYS A 3 8.365 -2.490 -0.102 1.00 1.00 C ATOM 35 SG CYS A 3 7.594 -3.663 1.012 1.00 1.00 S ATOM 0 H CYS A 3 6.245 -3.769 -1.240 1.00 1.00 H new ATOM 0 HA CYS A 3 8.597 -2.102 -2.203 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.432 -2.432 0.115 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.949 -1.498 0.073 1.00 1.00 H new ATOM 40 N THR A 4 10.144 -4.283 -1.610 1.00 1.00 N ATOM 41 CA THR A 4 10.910 -5.536 -1.923 1.00 1.00 C ATOM 42 C THR A 4 11.407 -6.220 -0.644 1.00 1.00 C ATOM 43 O THR A 4 11.273 -7.420 -0.496 1.00 1.00 O ATOM 44 CB THR A 4 12.104 -5.153 -2.826 1.00 1.00 C ATOM 45 OG1 THR A 4 11.534 -4.512 -3.961 1.00 1.00 O ATOM 46 CG2 THR A 4 12.797 -6.400 -3.413 1.00 1.00 C ATOM 0 H THR A 4 10.687 -3.547 -1.158 1.00 1.00 H new ATOM 0 HA THR A 4 10.257 -6.244 -2.433 1.00 1.00 H new ATOM 0 HB THR A 4 12.812 -4.561 -2.246 1.00 1.00 H new ATOM 0 HG1 THR A 4 12.247 -4.241 -4.576 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.631 -6.090 -4.042 1.00 1.00 H new ATOM 0 HG22 THR A 4 13.168 -7.026 -2.601 1.00 1.00 H new ATOM 0 HG23 THR A 4 12.082 -6.966 -4.011 1.00 1.00 H new ATOM 54 N GLY A 5 11.966 -5.431 0.219 1.00 1.00 N ATOM 55 CA GLY A 5 12.497 -5.965 1.512 1.00 1.00 C ATOM 56 C GLY A 5 12.521 -4.897 2.610 1.00 1.00 C ATOM 57 O GLY A 5 12.209 -3.742 2.373 1.00 1.00 O ATOM 0 H GLY A 5 12.083 -4.426 0.090 1.00 1.00 H new ATOM 0 HA2 GLY A 5 11.882 -6.804 1.837 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.505 -6.349 1.358 1.00 1.00 H new ATOM 61 N SER A 6 12.892 -5.331 3.794 1.00 1.00 N ATOM 62 CA SER A 6 12.972 -4.402 4.967 1.00 1.00 C ATOM 63 C SER A 6 13.806 -3.207 4.496 1.00 1.00 C ATOM 64 O SER A 6 13.332 -2.089 4.501 1.00 1.00 O ATOM 65 CB SER A 6 13.663 -5.125 6.143 1.00 1.00 C ATOM 66 OG SER A 6 13.722 -4.145 7.171 1.00 1.00 O ATOM 0 H SER A 6 13.145 -6.298 3.998 1.00 1.00 H new ATOM 0 HA SER A 6 11.989 -4.080 5.311 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.096 -6.001 6.460 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.659 -5.472 5.867 1.00 1.00 H new ATOM 0 HG SER A 6 14.151 -4.528 7.964 1.00 1.00 H new ATOM 72 N LYS A 7 15.018 -3.518 4.105 1.00 1.00 N ATOM 73 CA LYS A 7 15.993 -2.505 3.600 1.00 1.00 C ATOM 74 C LYS A 7 15.315 -1.569 2.589 1.00 1.00 C ATOM 75 O LYS A 7 15.454 -0.366 2.670 1.00 1.00 O ATOM 76 CB LYS A 7 17.180 -3.263 2.944 1.00 1.00 C ATOM 77 CG LYS A 7 18.250 -2.313 2.318 1.00 1.00 C ATOM 78 CD LYS A 7 19.246 -1.700 3.350 1.00 1.00 C ATOM 79 CE LYS A 7 18.550 -0.843 4.417 1.00 1.00 C ATOM 80 NZ LYS A 7 19.557 -0.040 5.167 1.00 1.00 N ATOM 0 H LYS A 7 15.383 -4.470 4.117 1.00 1.00 H new ATOM 0 HA LYS A 7 16.358 -1.889 4.422 1.00 1.00 H new ATOM 0 HB2 LYS A 7 17.658 -3.893 3.694 1.00 1.00 H new ATOM 0 HB3 LYS A 7 16.795 -3.926 2.169 1.00 1.00 H new ATOM 0 HG2 LYS A 7 18.816 -2.866 1.569 1.00 1.00 H new ATOM 0 HG3 LYS A 7 17.739 -1.503 1.798 1.00 1.00 H new ATOM 0 HD2 LYS A 7 19.795 -2.505 3.839 1.00 1.00 H new ATOM 0 HD3 LYS A 7 19.978 -1.089 2.822 1.00 1.00 H new ATOM 0 HE2 LYS A 7 17.824 -0.181 3.946 1.00 1.00 H new ATOM 0 HE3 LYS A 7 17.998 -1.483 5.105 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 19.079 0.511 5.909 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 20.254 -0.677 5.603 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 20.041 0.608 4.513 1.00 1.00 H new ATOM 94 N ASP A 8 14.608 -2.166 1.664 1.00 1.00 N ATOM 95 CA ASP A 8 13.879 -1.397 0.603 1.00 1.00 C ATOM 96 C ASP A 8 12.973 -0.335 1.241 1.00 1.00 C ATOM 97 O ASP A 8 12.944 0.795 0.832 1.00 1.00 O ATOM 98 CB ASP A 8 13.018 -2.366 -0.201 1.00 1.00 C ATOM 99 CG ASP A 8 12.510 -1.705 -1.497 1.00 1.00 C ATOM 100 OD1 ASP A 8 13.353 -1.427 -2.333 1.00 1.00 O ATOM 101 OD2 ASP A 8 11.307 -1.515 -1.577 1.00 1.00 O ATOM 0 H ASP A 8 14.502 -3.178 1.596 1.00 1.00 H new ATOM 0 HA ASP A 8 14.604 -0.902 -0.043 1.00 1.00 H new ATOM 0 HB2 ASP A 8 13.597 -3.257 -0.445 1.00 1.00 H new ATOM 0 HB3 ASP A 8 12.171 -2.692 0.402 1.00 1.00 H new ATOM 106 N CYS A 9 12.264 -0.793 2.239 1.00 1.00 N ATOM 107 CA CYS A 9 11.309 0.075 2.989 1.00 1.00 C ATOM 108 C CYS A 9 11.972 1.148 3.881 1.00 1.00 C ATOM 109 O CYS A 9 11.284 1.838 4.610 1.00 1.00 O ATOM 110 CB CYS A 9 10.406 -0.800 3.855 1.00 1.00 C ATOM 111 SG CYS A 9 9.043 0.008 4.717 1.00 1.00 S ATOM 0 H CYS A 9 12.308 -1.756 2.573 1.00 1.00 H new ATOM 0 HA CYS A 9 10.745 0.618 2.231 1.00 1.00 H new ATOM 0 HB2 CYS A 9 9.987 -1.582 3.221 1.00 1.00 H new ATOM 0 HB3 CYS A 9 11.030 -1.294 4.600 1.00 1.00 H new ATOM 116 N TYR A 10 13.274 1.277 3.803 1.00 1.00 N ATOM 117 CA TYR A 10 14.002 2.298 4.630 1.00 1.00 C ATOM 118 C TYR A 10 13.738 3.738 4.183 1.00 1.00 C ATOM 119 O TYR A 10 13.667 4.621 5.011 1.00 1.00 O ATOM 120 CB TYR A 10 15.502 2.026 4.557 1.00 1.00 C ATOM 121 CG TYR A 10 15.915 1.044 5.674 1.00 1.00 C ATOM 122 CD1 TYR A 10 15.183 -0.082 5.930 1.00 1.00 C ATOM 123 CD2 TYR A 10 17.034 1.293 6.448 1.00 1.00 C ATOM 124 CE1 TYR A 10 15.550 -0.956 6.930 1.00 1.00 C ATOM 125 CE2 TYR A 10 17.404 0.420 7.451 1.00 1.00 C ATOM 126 CZ TYR A 10 16.663 -0.703 7.699 1.00 1.00 C ATOM 127 OH TYR A 10 17.029 -1.578 8.703 1.00 1.00 O ATOM 0 H TYR A 10 13.872 0.715 3.197 1.00 1.00 H new ATOM 0 HA TYR A 10 13.629 2.203 5.650 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.758 1.610 3.583 1.00 1.00 H new ATOM 0 HB3 TYR A 10 16.055 2.960 4.660 1.00 1.00 H new ATOM 0 HD1 TYR A 10 14.303 -0.290 5.339 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.624 2.179 6.266 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.962 -1.843 7.111 1.00 1.00 H new ATOM 0 HE2 TYR A 10 18.284 0.625 8.043 1.00 1.00 H new ATOM 0 HH TYR A 10 17.838 -1.248 9.146 1.00 1.00 H new ATOM 137 N ALA A 11 13.606 3.944 2.897 1.00 1.00 N ATOM 138 CA ALA A 11 13.345 5.324 2.386 1.00 1.00 C ATOM 139 C ALA A 11 11.978 5.856 2.890 1.00 1.00 C ATOM 140 O ALA A 11 11.931 6.966 3.386 1.00 1.00 O ATOM 141 CB ALA A 11 13.382 5.292 0.842 1.00 1.00 C ATOM 0 H ALA A 11 13.667 3.220 2.181 1.00 1.00 H new ATOM 0 HA ALA A 11 14.113 6.000 2.760 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.193 6.292 0.453 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.362 4.952 0.509 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.617 4.609 0.474 1.00 1.00 H new ATOM 147 N PRO A 12 10.910 5.083 2.777 1.00 1.00 N ATOM 148 CA PRO A 12 9.555 5.508 3.207 1.00 1.00 C ATOM 149 C PRO A 12 9.603 5.473 4.732 1.00 1.00 C ATOM 150 O PRO A 12 9.135 6.391 5.365 1.00 1.00 O ATOM 151 CB PRO A 12 8.610 4.485 2.583 1.00 1.00 C ATOM 152 CG PRO A 12 9.454 3.208 2.664 1.00 1.00 C ATOM 153 CD PRO A 12 10.862 3.696 2.239 1.00 1.00 C ATOM 0 HA PRO A 12 9.225 6.501 2.902 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.676 4.396 3.138 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.348 4.740 1.556 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.458 2.790 3.671 1.00 1.00 H new ATOM 0 HG3 PRO A 12 9.077 2.432 1.998 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.650 3.072 2.660 1.00 1.00 H new ATOM 0 HD3 PRO A 12 10.986 3.678 1.156 1.00 1.00 H new ATOM 161 N CYS A 13 10.155 4.407 5.266 1.00 1.00 N ATOM 162 CA CYS A 13 10.273 4.271 6.773 1.00 1.00 C ATOM 163 C CYS A 13 10.787 5.570 7.407 1.00 1.00 C ATOM 164 O CYS A 13 10.170 6.180 8.257 1.00 1.00 O ATOM 165 CB CYS A 13 11.256 3.148 7.089 1.00 1.00 C ATOM 166 SG CYS A 13 12.123 3.052 8.676 1.00 1.00 S ATOM 0 H CYS A 13 10.531 3.623 4.733 1.00 1.00 H new ATOM 0 HA CYS A 13 9.286 4.052 7.181 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.712 2.211 6.971 1.00 1.00 H new ATOM 0 HB3 CYS A 13 12.021 3.172 6.313 1.00 1.00 H new ATOM 171 N ARG A 14 11.947 5.899 6.914 1.00 1.00 N ATOM 172 CA ARG A 14 12.688 7.121 7.339 1.00 1.00 C ATOM 173 C ARG A 14 11.859 8.381 7.082 1.00 1.00 C ATOM 174 O ARG A 14 11.556 9.120 7.999 1.00 1.00 O ATOM 175 CB ARG A 14 13.997 7.160 6.570 1.00 1.00 C ATOM 176 CG ARG A 14 14.836 8.331 6.926 1.00 1.00 C ATOM 177 CD ARG A 14 16.179 8.276 6.179 1.00 1.00 C ATOM 178 NE ARG A 14 16.967 9.483 6.567 1.00 1.00 N ATOM 179 CZ ARG A 14 18.118 9.345 7.170 1.00 1.00 C ATOM 180 NH1 ARG A 14 18.132 9.139 8.457 1.00 1.00 N ATOM 181 NH2 ARG A 14 19.213 9.422 6.464 1.00 1.00 N ATOM 0 H ARG A 14 12.431 5.348 6.205 1.00 1.00 H new ATOM 0 HA ARG A 14 12.886 7.088 8.410 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.556 6.245 6.766 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.785 7.182 5.501 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.311 9.252 6.675 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.011 8.347 8.002 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.722 7.367 6.436 1.00 1.00 H new ATOM 0 HD3 ARG A 14 16.016 8.256 5.101 1.00 1.00 H new ATOM 0 HE ARG A 14 16.607 10.415 6.362 1.00 1.00 H new ATOM 0 HH11 ARG A 14 17.255 9.088 8.975 1.00 1.00 H new ATOM 0 HH12 ARG A 14 19.020 9.029 8.946 1.00 1.00 H new ATOM 0 HH21 ARG A 14 19.161 9.587 5.459 1.00 1.00 H new ATOM 0 HH22 ARG A 14 20.121 9.317 6.917 1.00 1.00 H new ATOM 195 N LYS A 15 11.524 8.573 5.829 1.00 1.00 N ATOM 196 CA LYS A 15 10.714 9.757 5.400 1.00 1.00 C ATOM 197 C LYS A 15 9.463 9.956 6.275 1.00 1.00 C ATOM 198 O LYS A 15 9.116 11.062 6.638 1.00 1.00 O ATOM 199 CB LYS A 15 10.308 9.547 3.915 1.00 1.00 C ATOM 200 CG LYS A 15 9.521 10.755 3.320 1.00 1.00 C ATOM 201 CD LYS A 15 10.446 11.856 2.721 1.00 1.00 C ATOM 202 CE LYS A 15 11.387 12.482 3.764 1.00 1.00 C ATOM 203 NZ LYS A 15 12.098 13.648 3.165 1.00 1.00 N ATOM 0 H LYS A 15 11.784 7.944 5.069 1.00 1.00 H new ATOM 0 HA LYS A 15 11.317 10.658 5.514 1.00 1.00 H new ATOM 0 HB2 LYS A 15 11.205 9.377 3.320 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.697 8.648 3.835 1.00 1.00 H new ATOM 0 HG2 LYS A 15 8.847 10.394 2.543 1.00 1.00 H new ATOM 0 HG3 LYS A 15 8.901 11.196 4.100 1.00 1.00 H new ATOM 0 HD2 LYS A 15 11.041 11.425 1.916 1.00 1.00 H new ATOM 0 HD3 LYS A 15 9.830 12.639 2.279 1.00 1.00 H new ATOM 0 HE2 LYS A 15 10.817 12.801 4.637 1.00 1.00 H new ATOM 0 HE3 LYS A 15 12.109 11.741 4.108 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 12.733 14.068 3.873 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 12.654 13.332 2.345 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 11.403 14.358 2.858 1.00 1.00 H new ATOM 217 N GLN A 16 8.838 8.849 6.581 1.00 1.00 N ATOM 218 CA GLN A 16 7.603 8.836 7.411 1.00 1.00 C ATOM 219 C GLN A 16 7.850 9.176 8.880 1.00 1.00 C ATOM 220 O GLN A 16 7.437 10.205 9.378 1.00 1.00 O ATOM 221 CB GLN A 16 6.956 7.427 7.332 1.00 1.00 C ATOM 222 CG GLN A 16 5.602 7.395 8.075 1.00 1.00 C ATOM 223 CD GLN A 16 5.045 5.965 8.025 1.00 1.00 C ATOM 224 OE1 GLN A 16 4.933 5.294 9.138 1.00 1.00 O flip ATOM 225 NE2 GLN A 16 4.713 5.448 6.978 1.00 1.00 N flip ATOM 0 H GLN A 16 9.146 7.925 6.278 1.00 1.00 H new ATOM 0 HA GLN A 16 6.947 9.608 7.008 1.00 1.00 H new ATOM 0 HB2 GLN A 16 6.808 7.149 6.288 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.630 6.689 7.766 1.00 1.00 H new ATOM 0 HG2 GLN A 16 5.731 7.714 9.109 1.00 1.00 H new ATOM 0 HG3 GLN A 16 4.901 8.090 7.612 1.00 1.00 H new ATOM 0 HE21 GLN A 16 4.798 5.967 6.104 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.349 4.495 6.973 1.00 1.00 H new ATOM 234 N THR A 17 8.534 8.251 9.499 1.00 1.00 N ATOM 235 CA THR A 17 8.890 8.327 10.927 1.00 1.00 C ATOM 236 C THR A 17 10.365 8.089 11.279 1.00 1.00 C ATOM 237 O THR A 17 10.961 8.899 11.963 1.00 1.00 O ATOM 238 CB THR A 17 7.937 7.312 11.612 1.00 1.00 C ATOM 239 OG1 THR A 17 8.412 7.102 12.934 1.00 1.00 O ATOM 240 CG2 THR A 17 7.966 5.926 10.908 1.00 1.00 C ATOM 0 H THR A 17 8.872 7.406 9.038 1.00 1.00 H new ATOM 0 HA THR A 17 8.765 9.350 11.281 1.00 1.00 H new ATOM 0 HB THR A 17 6.925 7.715 11.574 1.00 1.00 H new ATOM 0 HG1 THR A 17 8.778 6.196 13.010 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.285 5.244 11.418 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.655 6.039 9.869 1.00 1.00 H new ATOM 0 HG23 THR A 17 8.978 5.522 10.942 1.00 1.00 H new ATOM 248 N GLY A 18 10.904 6.994 10.808 1.00 1.00 N ATOM 249 CA GLY A 18 12.331 6.656 11.104 1.00 1.00 C ATOM 250 C GLY A 18 12.285 5.405 11.975 1.00 1.00 C ATOM 251 O GLY A 18 12.585 5.448 13.152 1.00 1.00 O ATOM 0 H GLY A 18 10.414 6.314 10.227 1.00 1.00 H new ATOM 0 HA2 GLY A 18 12.889 6.474 10.186 1.00 1.00 H new ATOM 0 HA3 GLY A 18 12.829 7.476 11.622 1.00 1.00 H new ATOM 255 N CYS A 19 11.902 4.324 11.347 1.00 1.00 N ATOM 256 CA CYS A 19 11.797 3.012 12.048 1.00 1.00 C ATOM 257 C CYS A 19 13.192 2.349 12.087 1.00 1.00 C ATOM 258 O CYS A 19 13.983 2.578 11.191 1.00 1.00 O ATOM 259 CB CYS A 19 10.805 2.131 11.267 1.00 1.00 C ATOM 260 SG CYS A 19 11.398 1.463 9.690 1.00 1.00 S ATOM 0 H CYS A 19 11.653 4.296 10.358 1.00 1.00 H new ATOM 0 HA CYS A 19 11.444 3.143 13.071 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.513 1.296 11.904 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.905 2.716 11.075 1.00 1.00 H new ATOM 265 N PRO A 20 13.474 1.557 13.101 1.00 1.00 N ATOM 266 CA PRO A 20 14.718 0.736 13.156 1.00 1.00 C ATOM 267 C PRO A 20 14.775 -0.177 11.931 1.00 1.00 C ATOM 268 O PRO A 20 15.635 -0.047 11.080 1.00 1.00 O ATOM 269 CB PRO A 20 14.615 0.002 14.510 1.00 1.00 C ATOM 270 CG PRO A 20 13.085 -0.019 14.791 1.00 1.00 C ATOM 271 CD PRO A 20 12.622 1.350 14.311 1.00 1.00 C ATOM 0 HA PRO A 20 15.650 1.300 13.114 1.00 1.00 H new ATOM 0 HB2 PRO A 20 15.027 -1.005 14.454 1.00 1.00 H new ATOM 0 HB3 PRO A 20 15.161 0.526 15.294 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.588 -0.824 14.250 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.872 -0.167 15.850 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.559 1.360 14.069 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.785 2.123 15.062 1.00 1.00 H new ATOM 279 N ASN A 21 13.835 -1.087 11.904 1.00 1.00 N ATOM 280 CA ASN A 21 13.702 -2.079 10.810 1.00 1.00 C ATOM 281 C ASN A 21 12.229 -2.092 10.395 1.00 1.00 C ATOM 282 O ASN A 21 11.379 -1.620 11.127 1.00 1.00 O ATOM 283 CB ASN A 21 14.134 -3.460 11.325 1.00 1.00 C ATOM 284 CG ASN A 21 15.592 -3.386 11.802 1.00 1.00 C ATOM 285 OD1 ASN A 21 15.855 -3.611 13.059 1.00 1.00 O flip ATOM 286 ND2 ASN A 21 16.499 -3.123 11.038 1.00 1.00 N flip ATOM 0 H ASN A 21 13.126 -1.181 12.632 1.00 1.00 H new ATOM 0 HA ASN A 21 14.331 -1.825 9.957 1.00 1.00 H new ATOM 0 HB2 ASN A 21 13.486 -3.775 12.143 1.00 1.00 H new ATOM 0 HB3 ASN A 21 14.034 -4.204 10.535 1.00 1.00 H new ATOM 0 HD21 ASN A 21 16.301 -2.946 10.053 1.00 1.00 H new ATOM 0 HD22 ASN A 21 17.459 -3.079 11.381 1.00 1.00 H new ATOM 293 N ALA A 22 11.967 -2.630 9.235 1.00 1.00 N ATOM 294 CA ALA A 22 10.565 -2.705 8.720 1.00 1.00 C ATOM 295 C ALA A 22 10.256 -4.120 8.217 1.00 1.00 C ATOM 296 O ALA A 22 11.154 -4.915 8.019 1.00 1.00 O ATOM 297 CB ALA A 22 10.420 -1.693 7.580 1.00 1.00 C ATOM 0 H ALA A 22 12.672 -3.026 8.613 1.00 1.00 H new ATOM 0 HA ALA A 22 9.861 -2.472 9.519 1.00 1.00 H new ATOM 0 HB1 ALA A 22 9.404 -1.730 7.188 1.00 1.00 H new ATOM 0 HB2 ALA A 22 10.628 -0.691 7.954 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.125 -1.937 6.785 1.00 1.00 H new ATOM 303 N LYS A 23 8.988 -4.387 8.027 1.00 1.00 N ATOM 304 CA LYS A 23 8.551 -5.731 7.527 1.00 1.00 C ATOM 305 C LYS A 23 8.008 -5.352 6.150 1.00 1.00 C ATOM 306 O LYS A 23 7.023 -4.647 6.065 1.00 1.00 O ATOM 307 CB LYS A 23 7.422 -6.305 8.412 1.00 1.00 C ATOM 308 CG LYS A 23 7.022 -7.801 8.120 1.00 1.00 C ATOM 309 CD LYS A 23 7.105 -8.292 6.649 1.00 1.00 C ATOM 310 CE LYS A 23 8.527 -8.803 6.313 1.00 1.00 C ATOM 311 NZ LYS A 23 8.536 -9.421 4.961 1.00 1.00 N ATOM 0 H LYS A 23 8.229 -3.727 8.198 1.00 1.00 H new ATOM 0 HA LYS A 23 9.332 -6.491 7.522 1.00 1.00 H new ATOM 0 HB2 LYS A 23 7.727 -6.226 9.455 1.00 1.00 H new ATOM 0 HB3 LYS A 23 6.537 -5.681 8.291 1.00 1.00 H new ATOM 0 HG2 LYS A 23 7.661 -8.444 8.726 1.00 1.00 H new ATOM 0 HG3 LYS A 23 5.999 -7.949 8.467 1.00 1.00 H new ATOM 0 HD2 LYS A 23 6.380 -9.090 6.487 1.00 1.00 H new ATOM 0 HD3 LYS A 23 6.839 -7.478 5.975 1.00 1.00 H new ATOM 0 HE2 LYS A 23 9.238 -7.977 6.350 1.00 1.00 H new ATOM 0 HE3 LYS A 23 8.846 -9.532 7.058 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 9.352 -10.061 4.877 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 7.658 -9.960 4.820 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 8.605 -8.676 4.239 1.00 1.00 H new ATOM 325 N CYS A 24 8.645 -5.819 5.109 1.00 1.00 N ATOM 326 CA CYS A 24 8.165 -5.472 3.738 1.00 1.00 C ATOM 327 C CYS A 24 7.435 -6.578 2.977 1.00 1.00 C ATOM 328 O CYS A 24 7.811 -7.731 3.033 1.00 1.00 O ATOM 329 CB CYS A 24 9.355 -5.047 2.911 1.00 1.00 C ATOM 330 SG CYS A 24 9.024 -5.078 1.138 1.00 1.00 S ATOM 0 H CYS A 24 9.469 -6.420 5.146 1.00 1.00 H new ATOM 0 HA CYS A 24 7.427 -4.684 3.887 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.653 -4.040 3.202 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.197 -5.704 3.130 1.00 1.00 H new ATOM 335 N ILE A 25 6.402 -6.161 2.278 1.00 1.00 N ATOM 336 CA ILE A 25 5.575 -7.082 1.469 1.00 1.00 C ATOM 337 C ILE A 25 5.538 -6.511 0.024 1.00 1.00 C ATOM 338 O ILE A 25 5.590 -5.309 -0.176 1.00 1.00 O ATOM 339 CB ILE A 25 4.131 -7.158 2.062 1.00 1.00 C ATOM 340 CG1 ILE A 25 4.108 -7.116 3.638 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.487 -8.473 1.581 1.00 1.00 C ATOM 342 CD1 ILE A 25 4.727 -8.361 4.302 1.00 1.00 C ATOM 0 H ILE A 25 6.099 -5.188 2.242 1.00 1.00 H new ATOM 0 HA ILE A 25 5.991 -8.090 1.472 1.00 1.00 H new ATOM 0 HB ILE A 25 3.579 -6.284 1.716 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.645 -6.230 3.976 1.00 1.00 H new ATOM 0 HG13 ILE A 25 3.077 -7.011 3.974 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.476 -8.551 1.982 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.447 -8.482 0.492 1.00 1.00 H new ATOM 0 HG23 ILE A 25 4.081 -9.318 1.929 1.00 1.00 H new ATOM 0 HD11 ILE A 25 4.675 -8.259 5.386 1.00 1.00 H new ATOM 0 HD12 ILE A 25 4.176 -9.250 3.994 1.00 1.00 H new ATOM 0 HD13 ILE A 25 5.769 -8.456 3.996 1.00 1.00 H new ATOM 354 N ASN A 26 5.426 -7.410 -0.910 1.00 1.00 N ATOM 355 CA ASN A 26 5.383 -7.015 -2.360 1.00 1.00 C ATOM 356 C ASN A 26 4.074 -6.310 -2.770 1.00 1.00 C ATOM 357 O ASN A 26 3.765 -6.178 -3.938 1.00 1.00 O ATOM 358 CB ASN A 26 5.601 -8.292 -3.210 1.00 1.00 C ATOM 359 CG ASN A 26 4.533 -9.350 -2.887 1.00 1.00 C ATOM 360 OD1 ASN A 26 4.473 -9.887 -1.799 1.00 1.00 O ATOM 361 ND2 ASN A 26 3.666 -9.676 -3.806 1.00 1.00 N ATOM 0 H ASN A 26 5.361 -8.413 -0.738 1.00 1.00 H new ATOM 0 HA ASN A 26 6.172 -6.284 -2.534 1.00 1.00 H new ATOM 0 HB2 ASN A 26 5.562 -8.040 -4.270 1.00 1.00 H new ATOM 0 HB3 ASN A 26 6.593 -8.699 -3.016 1.00 1.00 H new ATOM 0 HD21 ASN A 26 2.949 -10.374 -3.606 1.00 1.00 H new ATOM 0 HD22 ASN A 26 3.705 -9.233 -4.724 1.00 1.00 H new ATOM 368 N LYS A 27 3.364 -5.881 -1.765 1.00 1.00 N ATOM 369 CA LYS A 27 2.077 -5.167 -1.893 1.00 1.00 C ATOM 370 C LYS A 27 2.179 -3.837 -1.143 1.00 1.00 C ATOM 371 O LYS A 27 1.703 -2.827 -1.620 1.00 1.00 O ATOM 372 CB LYS A 27 0.931 -5.983 -1.283 1.00 1.00 C ATOM 373 CG LYS A 27 0.503 -7.149 -2.217 1.00 1.00 C ATOM 374 CD LYS A 27 1.373 -8.409 -2.034 1.00 1.00 C ATOM 375 CE LYS A 27 1.000 -9.122 -0.722 1.00 1.00 C ATOM 376 NZ LYS A 27 1.828 -10.350 -0.559 1.00 1.00 N ATOM 0 H LYS A 27 3.653 -6.011 -0.796 1.00 1.00 H new ATOM 0 HA LYS A 27 1.870 -5.008 -2.951 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.241 -6.384 -0.318 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.077 -5.331 -1.098 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.539 -7.401 -2.022 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.563 -6.819 -3.254 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.231 -9.085 -2.877 1.00 1.00 H new ATOM 0 HD3 LYS A 27 2.428 -8.134 -2.021 1.00 1.00 H new ATOM 0 HE2 LYS A 27 1.157 -8.452 0.123 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.058 -9.384 -0.729 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 1.943 -10.559 0.453 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 1.357 -11.151 -1.027 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 2.763 -10.198 -0.989 1.00 1.00 H new ATOM 390 N SER A 28 2.809 -3.904 0.000 1.00 1.00 N ATOM 391 CA SER A 28 3.017 -2.721 0.889 1.00 1.00 C ATOM 392 C SER A 28 4.001 -3.108 1.984 1.00 1.00 C ATOM 393 O SER A 28 4.398 -4.250 2.108 1.00 1.00 O ATOM 394 CB SER A 28 1.689 -2.292 1.566 1.00 1.00 C ATOM 395 OG SER A 28 0.879 -1.757 0.532 1.00 1.00 O ATOM 0 H SER A 28 3.205 -4.769 0.369 1.00 1.00 H new ATOM 0 HA SER A 28 3.392 -1.894 0.286 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.202 -3.142 2.043 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.869 -1.550 2.344 1.00 1.00 H new ATOM 0 HG SER A 28 1.359 -1.811 -0.321 1.00 1.00 H new ATOM 401 N CYS A 29 4.374 -2.121 2.749 1.00 1.00 N ATOM 402 CA CYS A 29 5.313 -2.337 3.864 1.00 1.00 C ATOM 403 C CYS A 29 4.642 -2.048 5.205 1.00 1.00 C ATOM 404 O CYS A 29 3.565 -1.488 5.284 1.00 1.00 O ATOM 405 CB CYS A 29 6.510 -1.441 3.704 1.00 1.00 C ATOM 406 SG CYS A 29 7.712 -1.455 5.065 1.00 1.00 S ATOM 0 H CYS A 29 4.057 -1.158 2.639 1.00 1.00 H new ATOM 0 HA CYS A 29 5.627 -3.381 3.847 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.028 -1.722 2.787 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.157 -0.419 3.570 1.00 1.00 H new ATOM 411 N LYS A 30 5.348 -2.468 6.214 1.00 1.00 N ATOM 412 CA LYS A 30 4.935 -2.320 7.636 1.00 1.00 C ATOM 413 C LYS A 30 6.089 -1.606 8.348 1.00 1.00 C ATOM 414 O LYS A 30 7.235 -1.998 8.230 1.00 1.00 O ATOM 415 CB LYS A 30 4.657 -3.758 8.172 1.00 1.00 C ATOM 416 CG LYS A 30 5.037 -3.969 9.668 1.00 1.00 C ATOM 417 CD LYS A 30 4.194 -3.102 10.634 1.00 1.00 C ATOM 418 CE LYS A 30 2.730 -3.567 10.659 1.00 1.00 C ATOM 419 NZ LYS A 30 2.635 -4.977 11.135 1.00 1.00 N ATOM 0 H LYS A 30 6.248 -2.935 6.102 1.00 1.00 H new ATOM 0 HA LYS A 30 4.031 -1.731 7.792 1.00 1.00 H new ATOM 0 HB2 LYS A 30 3.598 -3.983 8.043 1.00 1.00 H new ATOM 0 HB3 LYS A 30 5.211 -4.473 7.564 1.00 1.00 H new ATOM 0 HG2 LYS A 30 4.908 -5.020 9.925 1.00 1.00 H new ATOM 0 HG3 LYS A 30 6.093 -3.735 9.806 1.00 1.00 H new ATOM 0 HD2 LYS A 30 4.614 -3.158 11.638 1.00 1.00 H new ATOM 0 HD3 LYS A 30 4.242 -2.057 10.326 1.00 1.00 H new ATOM 0 HE2 LYS A 30 2.148 -2.917 11.312 1.00 1.00 H new ATOM 0 HE3 LYS A 30 2.300 -3.485 9.661 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 1.668 -5.167 11.467 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 2.866 -5.623 10.354 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 3.305 -5.125 11.917 1.00 1.00 H new ATOM 433 N CYS A 31 5.717 -0.585 9.075 1.00 1.00 N ATOM 434 CA CYS A 31 6.693 0.229 9.845 1.00 1.00 C ATOM 435 C CYS A 31 6.667 -0.122 11.325 1.00 1.00 C ATOM 436 O CYS A 31 5.711 -0.695 11.813 1.00 1.00 O ATOM 437 CB CYS A 31 6.325 1.718 9.701 1.00 1.00 C ATOM 438 SG CYS A 31 6.864 2.783 11.064 1.00 1.00 S ATOM 0 H CYS A 31 4.749 -0.276 9.167 1.00 1.00 H new ATOM 0 HA CYS A 31 7.688 0.024 9.451 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.758 2.094 8.774 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.242 1.800 9.604 1.00 1.00 H new ATOM 443 N TYR A 32 7.736 0.213 11.998 1.00 1.00 N ATOM 444 CA TYR A 32 7.883 -0.038 13.427 1.00 1.00 C ATOM 445 C TYR A 32 7.833 1.305 14.076 1.00 1.00 C ATOM 446 O TYR A 32 6.813 1.655 14.639 1.00 1.00 O ATOM 447 CB TYR A 32 9.200 -0.784 13.516 1.00 1.00 C ATOM 448 CG TYR A 32 8.959 -2.171 14.120 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.184 -3.078 13.419 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.489 -2.541 15.339 1.00 1.00 C ATOM 451 CE1 TYR A 32 7.937 -4.334 13.925 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.242 -3.801 15.845 1.00 1.00 C ATOM 453 CZ TYR A 32 8.463 -4.704 15.141 1.00 1.00 C ATOM 454 OH TYR A 32 8.217 -5.963 15.649 1.00 1.00 O ATOM 0 H TYR A 32 8.543 0.673 11.575 1.00 1.00 H new ATOM 0 HA TYR A 32 7.124 -0.637 13.930 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.645 -0.879 12.525 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.906 -0.225 14.130 1.00 1.00 H new ATOM 0 HD1 TYR A 32 7.768 -2.797 12.463 1.00 1.00 H new ATOM 0 HD2 TYR A 32 10.097 -1.845 15.897 1.00 1.00 H new ATOM 0 HE1 TYR A 32 7.329 -5.030 13.366 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.660 -4.086 16.799 1.00 1.00 H new ATOM 0 HH TYR A 32 8.664 -6.059 16.516 1.00 1.00 H new ATOM 464 N GLY A 33 8.926 2.000 13.978 1.00 1.00 N ATOM 465 CA GLY A 33 9.093 3.348 14.520 1.00 1.00 C ATOM 466 C GLY A 33 7.794 4.065 14.908 1.00 1.00 C ATOM 467 O GLY A 33 7.484 4.255 16.068 1.00 1.00 O ATOM 0 H GLY A 33 9.761 1.650 13.508 1.00 1.00 H new ATOM 0 HA2 GLY A 33 9.734 3.291 15.400 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.618 3.956 13.783 1.00 1.00 H new ATOM 471 N CYS A 34 7.108 4.421 13.847 1.00 1.00 N ATOM 472 CA CYS A 34 5.787 5.130 13.858 1.00 1.00 C ATOM 473 C CYS A 34 5.011 5.032 15.183 1.00 1.00 C ATOM 474 O CYS A 34 4.702 6.018 15.823 1.00 1.00 O ATOM 475 CB CYS A 34 4.984 4.538 12.679 1.00 1.00 C ATOM 476 SG CYS A 34 5.303 2.785 12.351 1.00 1.00 S ATOM 0 H CYS A 34 7.441 4.231 12.902 1.00 1.00 H new ATOM 0 HA CYS A 34 5.954 6.202 13.753 1.00 1.00 H new ATOM 0 HB2 CYS A 34 3.921 4.669 12.879 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.211 5.109 11.779 1.00 1.00 H new