USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 196 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 4 CYS SG : rot 120:sc= -1.87! USER MOD Set 1.2: A 9 CYS SG : rot -95:sc= -0.0313 USER MOD Set 1.3: A 22 HIS :FLIP no HD1:sc= -3.29 F(o=-9.1!,f=-6.5) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -1.34 K(o=-6.5,f=-12!) USER MOD Single : A 3 GLN :FLIP amide:sc=-0.00419 F(o=-0.64,f=-0.0042) USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.34! USER MOD Single : A 8 CYS SG : rot -25:sc= 0.683 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot -93:sc= -1.25! USER MOD ----------------------------------------------------------------- ATOM 21 N GLN A 3 23.177 -4.477 4.047 1.00 0.00 N ATOM 22 CA GLN A 3 22.643 -4.096 5.388 1.00 0.00 C ATOM 23 C GLN A 3 22.990 -2.629 5.674 1.00 0.00 C ATOM 24 O GLN A 3 24.126 -2.310 5.963 1.00 0.00 O ATOM 25 CB GLN A 3 23.350 -5.021 6.379 1.00 0.00 C ATOM 26 CG GLN A 3 22.966 -4.630 7.807 1.00 0.00 C ATOM 27 CD GLN A 3 23.572 -5.632 8.792 1.00 0.00 C ATOM 28 OE1 GLN A 3 23.538 -6.906 8.511 1.00 0.00 O flip ATOM 29 NE2 GLN A 3 24.081 -5.251 9.827 1.00 0.00 N flip ATOM 0 HA GLN A 3 21.560 -4.195 5.454 1.00 0.00 H new ATOM 0 HB2 GLN A 3 23.072 -6.057 6.187 1.00 0.00 H new ATOM 0 HB3 GLN A 3 24.430 -4.952 6.250 1.00 0.00 H new ATOM 0 HG2 GLN A 3 23.324 -3.625 8.029 1.00 0.00 H new ATOM 0 HG3 GLN A 3 21.881 -4.612 7.911 1.00 0.00 H new ATOM 0 HE21 GLN A 3 24.107 -4.255 10.046 1.00 0.00 H new ATOM 0 HE22 GLN A 3 24.482 -5.927 10.477 1.00 0.00 H new ATOM 38 N CYS A 4 22.047 -1.726 5.593 1.00 0.00 N ATOM 39 CA CYS A 4 22.395 -0.299 5.863 1.00 0.00 C ATOM 40 C CYS A 4 22.100 0.077 7.315 1.00 0.00 C ATOM 41 O CYS A 4 21.205 -0.452 7.944 1.00 0.00 O ATOM 42 CB CYS A 4 21.536 0.538 4.915 1.00 0.00 C ATOM 43 SG CYS A 4 21.730 2.287 5.339 1.00 0.00 S ATOM 0 H CYS A 4 21.072 -1.908 5.357 1.00 0.00 H new ATOM 0 HA CYS A 4 23.459 -0.124 5.703 1.00 0.00 H new ATOM 0 HB2 CYS A 4 21.837 0.365 3.882 1.00 0.00 H new ATOM 0 HB3 CYS A 4 20.489 0.244 4.996 1.00 0.00 H new ATOM 0 HG CYS A 4 22.201 2.932 4.314 1.00 0.00 H new ATOM 48 N THR A 5 22.853 1.003 7.839 1.00 0.00 N ATOM 49 CA THR A 5 22.646 1.454 9.243 1.00 0.00 C ATOM 50 C THR A 5 23.415 2.757 9.457 1.00 0.00 C ATOM 51 O THR A 5 24.063 2.956 10.466 1.00 0.00 O ATOM 52 CB THR A 5 23.218 0.336 10.118 1.00 0.00 C ATOM 53 OG1 THR A 5 23.399 -0.835 9.334 1.00 0.00 O ATOM 54 CG2 THR A 5 22.251 0.040 11.266 1.00 0.00 C ATOM 0 H THR A 5 23.613 1.473 7.347 1.00 0.00 H new ATOM 0 HA THR A 5 21.599 1.640 9.481 1.00 0.00 H new ATOM 0 HB THR A 5 24.179 0.650 10.526 1.00 0.00 H new ATOM 0 HG1 THR A 5 23.766 -1.550 9.894 1.00 0.00 H new ATOM 0 HG21 THR A 5 22.659 -0.756 11.889 1.00 0.00 H new ATOM 0 HG22 THR A 5 22.115 0.938 11.868 1.00 0.00 H new ATOM 0 HG23 THR A 5 21.289 -0.273 10.860 1.00 0.00 H new ATOM 62 N PHE A 6 23.358 3.637 8.497 1.00 0.00 N ATOM 63 CA PHE A 6 24.094 4.927 8.612 1.00 0.00 C ATOM 64 C PHE A 6 23.124 6.100 8.750 1.00 0.00 C ATOM 65 O PHE A 6 22.059 6.112 8.165 1.00 0.00 O ATOM 66 CB PHE A 6 24.870 5.049 7.301 1.00 0.00 C ATOM 67 CG PHE A 6 25.440 6.442 7.179 1.00 0.00 C ATOM 68 CD1 PHE A 6 26.711 6.726 7.691 1.00 0.00 C ATOM 69 CD2 PHE A 6 24.696 7.450 6.552 1.00 0.00 C ATOM 70 CE1 PHE A 6 27.240 8.017 7.576 1.00 0.00 C ATOM 71 CE2 PHE A 6 25.226 8.741 6.438 1.00 0.00 C ATOM 72 CZ PHE A 6 26.497 9.024 6.949 1.00 0.00 C ATOM 0 H PHE A 6 22.830 3.517 7.632 1.00 0.00 H new ATOM 0 HA PHE A 6 24.740 4.946 9.490 1.00 0.00 H new ATOM 0 HB2 PHE A 6 25.673 4.313 7.272 1.00 0.00 H new ATOM 0 HB3 PHE A 6 24.213 4.838 6.457 1.00 0.00 H new ATOM 0 HD1 PHE A 6 27.284 5.949 8.175 1.00 0.00 H new ATOM 0 HD2 PHE A 6 23.715 7.232 6.157 1.00 0.00 H new ATOM 0 HE1 PHE A 6 28.221 8.236 7.971 1.00 0.00 H new ATOM 0 HE2 PHE A 6 24.653 9.519 5.955 1.00 0.00 H new ATOM 0 HZ PHE A 6 26.905 10.020 6.860 1.00 0.00 H new ATOM 96 N CYS A 8 20.223 8.664 9.700 1.00 0.00 N ATOM 97 CA CYS A 8 18.821 8.277 10.051 1.00 0.00 C ATOM 98 C CYS A 8 18.285 7.329 8.977 1.00 0.00 C ATOM 99 O CYS A 8 17.145 6.910 9.011 1.00 0.00 O ATOM 100 CB CYS A 8 18.029 9.584 10.065 1.00 0.00 C ATOM 101 SG CYS A 8 18.855 10.740 8.965 1.00 0.00 S ATOM 0 HA CYS A 8 18.750 7.766 11.011 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.003 9.412 9.738 1.00 0.00 H new ATOM 0 HB3 CYS A 8 17.978 9.989 11.076 1.00 0.00 H new ATOM 0 HG CYS A 8 20.112 10.422 8.866 1.00 0.00 H new ATOM 105 N CYS A 9 19.112 6.984 8.022 1.00 0.00 N ATOM 106 CA CYS A 9 18.672 6.061 6.945 1.00 0.00 C ATOM 107 C CYS A 9 18.706 4.624 7.454 1.00 0.00 C ATOM 108 O CYS A 9 17.681 4.030 7.722 1.00 0.00 O ATOM 109 CB CYS A 9 19.692 6.245 5.819 1.00 0.00 C ATOM 110 SG CYS A 9 19.313 5.093 4.475 1.00 0.00 S ATOM 0 H CYS A 9 20.077 7.306 7.946 1.00 0.00 H new ATOM 0 HA CYS A 9 17.655 6.268 6.611 1.00 0.00 H new ATOM 0 HB2 CYS A 9 19.665 7.271 5.452 1.00 0.00 H new ATOM 0 HB3 CYS A 9 20.700 6.067 6.193 1.00 0.00 H new ATOM 0 HG CYS A 9 20.026 4.015 4.613 1.00 0.00 H new ATOM 115 N GLY A 10 19.887 4.073 7.595 1.00 0.00 N ATOM 116 CA GLY A 10 20.019 2.667 8.092 1.00 0.00 C ATOM 117 C GLY A 10 18.836 1.822 7.606 1.00 0.00 C ATOM 118 O GLY A 10 18.085 1.283 8.394 1.00 0.00 O ATOM 0 H GLY A 10 20.770 4.539 7.386 1.00 0.00 H new ATOM 0 HA2 GLY A 10 20.955 2.234 7.738 1.00 0.00 H new ATOM 0 HA3 GLY A 10 20.057 2.660 9.181 1.00 0.00 H new ATOM 122 N LYS A 11 18.658 1.709 6.318 1.00 0.00 N ATOM 123 CA LYS A 11 17.515 0.907 5.792 1.00 0.00 C ATOM 124 C LYS A 11 17.924 -0.556 5.625 1.00 0.00 C ATOM 125 O LYS A 11 19.035 -0.941 5.931 1.00 0.00 O ATOM 126 CB LYS A 11 17.187 1.530 4.435 1.00 0.00 C ATOM 127 CG LYS A 11 16.139 2.629 4.616 1.00 0.00 C ATOM 128 CD LYS A 11 15.582 3.034 3.250 1.00 0.00 C ATOM 129 CE LYS A 11 14.068 2.812 3.229 1.00 0.00 C ATOM 130 NZ LYS A 11 13.524 3.946 2.431 1.00 0.00 N ATOM 0 H LYS A 11 19.253 2.136 5.608 1.00 0.00 H new ATOM 0 HA LYS A 11 16.658 0.920 6.466 1.00 0.00 H new ATOM 0 HB2 LYS A 11 18.090 1.944 3.986 1.00 0.00 H new ATOM 0 HB3 LYS A 11 16.814 0.766 3.753 1.00 0.00 H new ATOM 0 HG2 LYS A 11 15.333 2.275 5.259 1.00 0.00 H new ATOM 0 HG3 LYS A 11 16.584 3.493 5.110 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.809 4.081 3.049 1.00 0.00 H new ATOM 0 HD3 LYS A 11 16.057 2.448 2.463 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.816 1.853 2.776 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.656 2.806 4.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.489 3.864 2.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.774 4.845 2.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.929 3.922 1.473 1.00 0.00 H new ATOM 144 N ARG A 12 17.033 -1.376 5.140 1.00 0.00 N ATOM 145 CA ARG A 12 17.373 -2.813 4.952 1.00 0.00 C ATOM 146 C ARG A 12 17.924 -3.042 3.544 1.00 0.00 C ATOM 147 O ARG A 12 17.512 -2.410 2.591 1.00 0.00 O ATOM 148 CB ARG A 12 16.055 -3.565 5.146 1.00 0.00 C ATOM 149 CG ARG A 12 16.331 -5.068 5.221 1.00 0.00 C ATOM 150 CD ARG A 12 15.357 -5.812 4.304 1.00 0.00 C ATOM 151 NE ARG A 12 15.568 -7.254 4.610 1.00 0.00 N ATOM 152 CZ ARG A 12 16.102 -8.040 3.715 1.00 0.00 C ATOM 153 NH1 ARG A 12 17.398 -8.180 3.660 1.00 0.00 N ATOM 154 NH2 ARG A 12 15.340 -8.685 2.876 1.00 0.00 N ATOM 0 H ARG A 12 16.086 -1.113 4.866 1.00 0.00 H new ATOM 0 HA ARG A 12 18.137 -3.152 5.651 1.00 0.00 H new ATOM 0 HB2 ARG A 12 15.563 -3.229 6.059 1.00 0.00 H new ATOM 0 HB3 ARG A 12 15.376 -3.350 4.321 1.00 0.00 H new ATOM 0 HG2 ARG A 12 17.359 -5.275 4.922 1.00 0.00 H new ATOM 0 HG3 ARG A 12 16.220 -5.418 6.247 1.00 0.00 H new ATOM 0 HD2 ARG A 12 14.327 -5.514 4.497 1.00 0.00 H new ATOM 0 HD3 ARG A 12 15.560 -5.597 3.255 1.00 0.00 H new ATOM 0 HE ARG A 12 15.295 -7.628 5.519 1.00 0.00 H new ATOM 0 HH11 ARG A 12 17.994 -7.675 4.316 1.00 0.00 H new ATOM 0 HH12 ARG A 12 17.815 -8.794 2.961 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.327 -8.575 2.919 1.00 0.00 H new ATOM 0 HH22 ARG A 12 15.757 -9.299 2.177 1.00 0.00 H new ATOM 168 N PHE A 13 18.860 -3.938 3.412 1.00 0.00 N ATOM 169 CA PHE A 13 19.459 -4.212 2.076 1.00 0.00 C ATOM 170 C PHE A 13 19.066 -5.610 1.590 1.00 0.00 C ATOM 171 O PHE A 13 19.345 -6.601 2.235 1.00 0.00 O ATOM 172 CB PHE A 13 20.955 -4.133 2.327 1.00 0.00 C ATOM 173 CG PHE A 13 21.446 -2.725 2.077 1.00 0.00 C ATOM 174 CD1 PHE A 13 20.549 -1.650 2.116 1.00 0.00 C ATOM 175 CD2 PHE A 13 22.802 -2.494 1.823 1.00 0.00 C ATOM 176 CE1 PHE A 13 21.011 -0.347 1.905 1.00 0.00 C ATOM 177 CE2 PHE A 13 23.262 -1.192 1.610 1.00 0.00 C ATOM 178 CZ PHE A 13 22.369 -0.120 1.653 1.00 0.00 C ATOM 0 H PHE A 13 19.239 -4.496 4.177 1.00 0.00 H new ATOM 0 HA PHE A 13 19.123 -3.515 1.309 1.00 0.00 H new ATOM 0 HB2 PHE A 13 21.176 -4.428 3.353 1.00 0.00 H new ATOM 0 HB3 PHE A 13 21.479 -4.831 1.675 1.00 0.00 H new ATOM 0 HD1 PHE A 13 19.501 -1.827 2.309 1.00 0.00 H new ATOM 0 HD2 PHE A 13 23.494 -3.323 1.792 1.00 0.00 H new ATOM 0 HE1 PHE A 13 20.321 0.483 1.936 1.00 0.00 H new ATOM 0 HE2 PHE A 13 24.309 -1.015 1.412 1.00 0.00 H new ATOM 0 HZ PHE A 13 22.726 0.886 1.492 1.00 0.00 H new ATOM 188 N SER A 14 18.420 -5.700 0.460 1.00 0.00 N ATOM 189 CA SER A 14 18.013 -7.038 -0.059 1.00 0.00 C ATOM 190 C SER A 14 19.154 -7.661 -0.870 1.00 0.00 C ATOM 191 O SER A 14 19.723 -8.665 -0.491 1.00 0.00 O ATOM 192 CB SER A 14 16.806 -6.765 -0.955 1.00 0.00 C ATOM 193 OG SER A 14 16.375 -7.983 -1.546 1.00 0.00 O ATOM 0 H SER A 14 18.157 -4.908 -0.126 1.00 0.00 H new ATOM 0 HA SER A 14 17.775 -7.737 0.743 1.00 0.00 H new ATOM 0 HB2 SER A 14 15.998 -6.325 -0.371 1.00 0.00 H new ATOM 0 HB3 SER A 14 17.069 -6.045 -1.730 1.00 0.00 H new ATOM 0 HG SER A 14 15.600 -7.812 -2.120 1.00 0.00 H new ATOM 199 N LEU A 15 19.491 -7.070 -1.983 1.00 0.00 N ATOM 200 CA LEU A 15 20.594 -7.622 -2.821 1.00 0.00 C ATOM 201 C LEU A 15 21.359 -6.482 -3.493 1.00 0.00 C ATOM 202 O LEU A 15 20.971 -5.333 -3.418 1.00 0.00 O ATOM 203 CB LEU A 15 19.900 -8.494 -3.867 1.00 0.00 C ATOM 204 CG LEU A 15 20.730 -9.755 -4.114 1.00 0.00 C ATOM 205 CD1 LEU A 15 20.962 -10.481 -2.788 1.00 0.00 C ATOM 206 CD2 LEU A 15 19.977 -10.679 -5.075 1.00 0.00 C ATOM 0 H LEU A 15 19.049 -6.227 -2.350 1.00 0.00 H new ATOM 0 HA LEU A 15 21.316 -8.190 -2.235 1.00 0.00 H new ATOM 0 HB2 LEU A 15 18.901 -8.765 -3.525 1.00 0.00 H new ATOM 0 HB3 LEU A 15 19.779 -7.938 -4.797 1.00 0.00 H new ATOM 0 HG LEU A 15 21.690 -9.479 -4.550 1.00 0.00 H new ATOM 0 HD11 LEU A 15 21.553 -11.380 -2.964 1.00 0.00 H new ATOM 0 HD12 LEU A 15 21.496 -9.824 -2.102 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.002 -10.758 -2.352 1.00 0.00 H new ATOM 0 HD21 LEU A 15 20.567 -11.578 -5.252 1.00 0.00 H new ATOM 0 HD22 LEU A 15 19.017 -10.955 -4.638 1.00 0.00 H new ATOM 0 HD23 LEU A 15 19.810 -10.163 -6.020 1.00 0.00 H new ATOM 218 N ASP A 16 22.446 -6.795 -4.140 1.00 0.00 N ATOM 219 CA ASP A 16 23.256 -5.740 -4.813 1.00 0.00 C ATOM 220 C ASP A 16 22.350 -4.703 -5.477 1.00 0.00 C ATOM 221 O ASP A 16 22.585 -3.514 -5.391 1.00 0.00 O ATOM 222 CB ASP A 16 24.070 -6.490 -5.862 1.00 0.00 C ATOM 223 CG ASP A 16 24.816 -5.489 -6.746 1.00 0.00 C ATOM 224 OD1 ASP A 16 24.162 -4.635 -7.322 1.00 0.00 O ATOM 225 OD2 ASP A 16 26.029 -5.594 -6.833 1.00 0.00 O ATOM 0 H ASP A 16 22.811 -7.743 -4.233 1.00 0.00 H new ATOM 0 HA ASP A 16 23.886 -5.194 -4.111 1.00 0.00 H new ATOM 0 HB2 ASP A 16 24.779 -7.160 -5.376 1.00 0.00 H new ATOM 0 HB3 ASP A 16 23.413 -7.110 -6.472 1.00 0.00 H new ATOM 230 N PHE A 17 21.316 -5.140 -6.138 1.00 0.00 N ATOM 231 CA PHE A 17 20.400 -4.171 -6.801 1.00 0.00 C ATOM 232 C PHE A 17 19.985 -3.084 -5.809 1.00 0.00 C ATOM 233 O PHE A 17 20.327 -1.930 -5.961 1.00 0.00 O ATOM 234 CB PHE A 17 19.192 -4.995 -7.234 1.00 0.00 C ATOM 235 CG PHE A 17 18.586 -4.389 -8.478 1.00 0.00 C ATOM 236 CD1 PHE A 17 19.257 -4.486 -9.703 1.00 0.00 C ATOM 237 CD2 PHE A 17 17.353 -3.730 -8.406 1.00 0.00 C ATOM 238 CE1 PHE A 17 18.695 -3.925 -10.856 1.00 0.00 C ATOM 239 CE2 PHE A 17 16.791 -3.168 -9.558 1.00 0.00 C ATOM 240 CZ PHE A 17 17.462 -3.266 -10.783 1.00 0.00 C ATOM 0 H PHE A 17 21.066 -6.123 -6.248 1.00 0.00 H new ATOM 0 HA PHE A 17 20.869 -3.669 -7.648 1.00 0.00 H new ATOM 0 HB2 PHE A 17 19.492 -6.025 -7.428 1.00 0.00 H new ATOM 0 HB3 PHE A 17 18.453 -5.024 -6.434 1.00 0.00 H new ATOM 0 HD1 PHE A 17 20.209 -4.994 -9.758 1.00 0.00 H new ATOM 0 HD2 PHE A 17 16.835 -3.655 -7.461 1.00 0.00 H new ATOM 0 HE1 PHE A 17 19.212 -4.001 -11.801 1.00 0.00 H new ATOM 0 HE2 PHE A 17 15.840 -2.659 -9.502 1.00 0.00 H new ATOM 0 HZ PHE A 17 17.028 -2.833 -11.672 1.00 0.00 H new ATOM 250 N ASN A 18 19.257 -3.447 -4.791 1.00 0.00 N ATOM 251 CA ASN A 18 18.827 -2.432 -3.786 1.00 0.00 C ATOM 252 C ASN A 18 20.028 -1.990 -2.947 1.00 0.00 C ATOM 253 O ASN A 18 20.123 -0.853 -2.531 1.00 0.00 O ATOM 254 CB ASN A 18 17.796 -3.148 -2.913 1.00 0.00 C ATOM 255 CG ASN A 18 16.435 -3.129 -3.611 1.00 0.00 C ATOM 256 OD1 ASN A 18 15.801 -2.097 -3.703 1.00 0.00 O ATOM 257 ND2 ASN A 18 15.956 -4.236 -4.110 1.00 0.00 N ATOM 0 H ASN A 18 18.941 -4.400 -4.610 1.00 0.00 H new ATOM 0 HA ASN A 18 18.412 -1.537 -4.250 1.00 0.00 H new ATOM 0 HB2 ASN A 18 18.109 -4.176 -2.731 1.00 0.00 H new ATOM 0 HB3 ASN A 18 17.725 -2.660 -1.941 1.00 0.00 H new ATOM 0 HD21 ASN A 18 15.049 -4.234 -4.577 1.00 0.00 H new ATOM 0 HD22 ASN A 18 16.488 -5.103 -4.033 1.00 0.00 H new ATOM 264 N LEU A 19 20.946 -2.883 -2.702 1.00 0.00 N ATOM 265 CA LEU A 19 22.148 -2.525 -1.895 1.00 0.00 C ATOM 266 C LEU A 19 22.990 -1.485 -2.644 1.00 0.00 C ATOM 267 O LEU A 19 23.574 -0.601 -2.050 1.00 0.00 O ATOM 268 CB LEU A 19 22.896 -3.857 -1.721 1.00 0.00 C ATOM 269 CG LEU A 19 24.417 -3.653 -1.630 1.00 0.00 C ATOM 270 CD1 LEU A 19 24.985 -3.358 -3.021 1.00 0.00 C ATOM 271 CD2 LEU A 19 24.738 -2.485 -0.692 1.00 0.00 C ATOM 0 H LEU A 19 20.916 -3.849 -3.027 1.00 0.00 H new ATOM 0 HA LEU A 19 21.907 -2.075 -0.932 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.542 -4.357 -0.819 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.667 -4.514 -2.560 1.00 0.00 H new ATOM 0 HG LEU A 19 24.870 -4.563 -1.237 1.00 0.00 H new ATOM 0 HD11 LEU A 19 26.063 -3.214 -2.951 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.773 -4.196 -3.686 1.00 0.00 H new ATOM 0 HD13 LEU A 19 24.524 -2.454 -3.418 1.00 0.00 H new ATOM 0 HD21 LEU A 19 25.818 -2.350 -0.635 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.278 -1.574 -1.075 1.00 0.00 H new ATOM 0 HD23 LEU A 19 24.347 -2.699 0.303 1.00 0.00 H new ATOM 283 N LYS A 20 23.060 -1.582 -3.945 1.00 0.00 N ATOM 284 CA LYS A 20 23.870 -0.595 -4.716 1.00 0.00 C ATOM 285 C LYS A 20 23.020 0.621 -5.087 1.00 0.00 C ATOM 286 O LYS A 20 23.405 1.750 -4.857 1.00 0.00 O ATOM 287 CB LYS A 20 24.319 -1.342 -5.973 1.00 0.00 C ATOM 288 CG LYS A 20 25.091 -0.386 -6.885 1.00 0.00 C ATOM 289 CD LYS A 20 25.237 -1.011 -8.274 1.00 0.00 C ATOM 290 CE LYS A 20 26.561 -0.564 -8.899 1.00 0.00 C ATOM 291 NZ LYS A 20 26.182 0.470 -9.902 1.00 0.00 N ATOM 0 H LYS A 20 22.595 -2.297 -4.504 1.00 0.00 H new ATOM 0 HA LYS A 20 24.717 -0.222 -4.140 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.948 -2.189 -5.700 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.453 -1.744 -6.499 1.00 0.00 H new ATOM 0 HG2 LYS A 20 24.567 0.567 -6.957 1.00 0.00 H new ATOM 0 HG3 LYS A 20 26.074 -0.178 -6.463 1.00 0.00 H new ATOM 0 HD2 LYS A 20 25.206 -2.098 -8.200 1.00 0.00 H new ATOM 0 HD3 LYS A 20 24.403 -0.711 -8.909 1.00 0.00 H new ATOM 0 HE2 LYS A 20 27.235 -0.156 -8.146 1.00 0.00 H new ATOM 0 HE3 LYS A 20 27.078 -1.400 -9.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 27.038 0.826 -10.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.545 0.051 -10.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 25.698 1.257 -9.424 1.00 0.00 H new ATOM 305 N THR A 21 21.866 0.405 -5.655 1.00 0.00 N ATOM 306 CA THR A 21 21.001 1.552 -6.030 1.00 0.00 C ATOM 307 C THR A 21 20.689 2.386 -4.785 1.00 0.00 C ATOM 308 O THR A 21 20.303 3.534 -4.873 1.00 0.00 O ATOM 309 CB THR A 21 19.736 0.902 -6.598 1.00 0.00 C ATOM 310 OG1 THR A 21 19.938 0.600 -7.971 1.00 0.00 O ATOM 311 CG2 THR A 21 18.552 1.853 -6.455 1.00 0.00 C ATOM 0 H THR A 21 21.487 -0.516 -5.874 1.00 0.00 H new ATOM 0 HA THR A 21 21.464 2.227 -6.750 1.00 0.00 H new ATOM 0 HB THR A 21 19.525 -0.015 -6.047 1.00 0.00 H new ATOM 0 HG1 THR A 21 19.130 0.182 -8.336 1.00 0.00 H new ATOM 0 HG21 THR A 21 17.657 1.383 -6.861 1.00 0.00 H new ATOM 0 HG22 THR A 21 18.395 2.082 -5.401 1.00 0.00 H new ATOM 0 HG23 THR A 21 18.757 2.774 -7.000 1.00 0.00 H new ATOM 319 N HIS A 22 20.854 1.813 -3.625 1.00 0.00 N ATOM 320 CA HIS A 22 20.567 2.569 -2.374 1.00 0.00 C ATOM 321 C HIS A 22 21.828 3.256 -1.857 1.00 0.00 C ATOM 322 O HIS A 22 21.905 4.465 -1.794 1.00 0.00 O ATOM 323 CB HIS A 22 20.105 1.525 -1.365 1.00 0.00 C ATOM 324 CG HIS A 22 20.014 2.164 -0.010 1.00 0.00 C ATOM 325 ND1 HIS A 22 20.974 2.486 0.915 1.00 0.00 N flip ATOM 326 CD2 HIS A 22 18.809 2.572 0.536 1.00 0.00 C flip ATOM 327 CE1 HIS A 22 20.374 3.078 2.018 1.00 0.00 C flip ATOM 328 NE2 HIS A 22 19.075 3.113 1.741 1.00 0.00 N flip ATOM 0 H HIS A 22 21.175 0.854 -3.489 1.00 0.00 H new ATOM 0 HA HIS A 22 19.820 3.344 -2.542 1.00 0.00 H new ATOM 0 HB2 HIS A 22 19.135 1.122 -1.657 1.00 0.00 H new ATOM 0 HB3 HIS A 22 20.804 0.689 -1.341 1.00 0.00 H new ATOM 0 HD2 HIS A 22 17.835 2.475 0.080 1.00 0.00 H new ATOM 0 HE1 HIS A 22 20.861 3.435 2.913 1.00 0.00 H new ATOM 0 HE2 HIS A 22 18.367 3.501 2.364 1.00 0.00 H new ATOM 336 N VAL A 23 22.818 2.496 -1.476 1.00 0.00 N ATOM 337 CA VAL A 23 24.065 3.128 -0.950 1.00 0.00 C ATOM 338 C VAL A 23 24.468 4.315 -1.833 1.00 0.00 C ATOM 339 O VAL A 23 25.145 5.224 -1.396 1.00 0.00 O ATOM 340 CB VAL A 23 25.134 2.036 -0.993 1.00 0.00 C ATOM 341 CG1 VAL A 23 24.715 0.866 -0.100 1.00 0.00 C ATOM 342 CG2 VAL A 23 25.305 1.546 -2.432 1.00 0.00 C ATOM 0 H VAL A 23 22.820 1.476 -1.505 1.00 0.00 H new ATOM 0 HA VAL A 23 23.930 3.512 0.061 1.00 0.00 H new ATOM 0 HB VAL A 23 26.079 2.442 -0.632 1.00 0.00 H new ATOM 0 HG11 VAL A 23 25.480 0.090 -0.134 1.00 0.00 H new ATOM 0 HG12 VAL A 23 24.598 1.215 0.926 1.00 0.00 H new ATOM 0 HG13 VAL A 23 23.769 0.458 -0.455 1.00 0.00 H new ATOM 0 HG21 VAL A 23 26.067 0.767 -2.463 1.00 0.00 H new ATOM 0 HG22 VAL A 23 24.359 1.143 -2.794 1.00 0.00 H new ATOM 0 HG23 VAL A 23 25.611 2.378 -3.066 1.00 0.00 H new ATOM 352 N LYS A 24 24.056 4.313 -3.072 1.00 0.00 N ATOM 353 CA LYS A 24 24.413 5.439 -3.984 1.00 0.00 C ATOM 354 C LYS A 24 24.286 6.787 -3.264 1.00 0.00 C ATOM 355 O LYS A 24 24.933 7.746 -3.626 1.00 0.00 O ATOM 356 CB LYS A 24 23.409 5.350 -5.134 1.00 0.00 C ATOM 357 CG LYS A 24 23.861 6.259 -6.278 1.00 0.00 C ATOM 358 CD LYS A 24 22.889 7.433 -6.413 1.00 0.00 C ATOM 359 CE LYS A 24 22.481 7.592 -7.879 1.00 0.00 C ATOM 360 NZ LYS A 24 21.491 8.705 -7.883 1.00 0.00 N ATOM 0 H LYS A 24 23.487 3.579 -3.493 1.00 0.00 H new ATOM 0 HA LYS A 24 25.444 5.369 -4.330 1.00 0.00 H new ATOM 0 HB2 LYS A 24 23.330 4.320 -5.483 1.00 0.00 H new ATOM 0 HB3 LYS A 24 22.418 5.647 -4.790 1.00 0.00 H new ATOM 0 HG2 LYS A 24 24.869 6.628 -6.087 1.00 0.00 H new ATOM 0 HG3 LYS A 24 23.899 5.696 -7.210 1.00 0.00 H new ATOM 0 HD2 LYS A 24 22.007 7.262 -5.796 1.00 0.00 H new ATOM 0 HD3 LYS A 24 23.357 8.349 -6.053 1.00 0.00 H new ATOM 0 HE2 LYS A 24 23.342 7.827 -8.505 1.00 0.00 H new ATOM 0 HE3 LYS A 24 22.044 6.673 -8.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 21.163 8.875 -8.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 20.680 8.450 -7.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 21.938 9.568 -7.513 1.00 0.00 H new ATOM 374 N ILE A 25 23.467 6.873 -2.250 1.00 0.00 N ATOM 375 CA ILE A 25 23.331 8.172 -1.523 1.00 0.00 C ATOM 376 C ILE A 25 24.525 8.361 -0.594 1.00 0.00 C ATOM 377 O ILE A 25 25.288 9.298 -0.726 1.00 0.00 O ATOM 378 CB ILE A 25 22.054 8.059 -0.704 1.00 0.00 C ATOM 379 CG1 ILE A 25 20.930 7.492 -1.568 1.00 0.00 C ATOM 380 CG2 ILE A 25 21.657 9.445 -0.195 1.00 0.00 C ATOM 381 CD1 ILE A 25 20.346 6.262 -0.879 1.00 0.00 C ATOM 0 H ILE A 25 22.891 6.110 -1.895 1.00 0.00 H new ATOM 0 HA ILE A 25 23.295 9.020 -2.207 1.00 0.00 H new ATOM 0 HB ILE A 25 22.225 7.392 0.141 1.00 0.00 H new ATOM 0 HG12 ILE A 25 20.155 8.243 -1.718 1.00 0.00 H new ATOM 0 HG13 ILE A 25 21.311 7.226 -2.554 1.00 0.00 H new ATOM 0 HG21 ILE A 25 20.742 9.369 0.393 1.00 0.00 H new ATOM 0 HG22 ILE A 25 22.456 9.846 0.428 1.00 0.00 H new ATOM 0 HG23 ILE A 25 21.489 10.110 -1.043 1.00 0.00 H new ATOM 0 HD11 ILE A 25 19.542 5.850 -1.489 1.00 0.00 H new ATOM 0 HD12 ILE A 25 21.126 5.511 -0.752 1.00 0.00 H new ATOM 0 HD13 ILE A 25 19.952 6.545 0.097 1.00 0.00 H new ATOM 393 N HIS A 26 24.705 7.465 0.334 1.00 0.00 N ATOM 394 CA HIS A 26 25.868 7.584 1.256 1.00 0.00 C ATOM 395 C HIS A 26 27.128 7.758 0.417 1.00 0.00 C ATOM 396 O HIS A 26 28.123 8.297 0.861 1.00 0.00 O ATOM 397 CB HIS A 26 25.909 6.271 2.041 1.00 0.00 C ATOM 398 CG HIS A 26 24.522 5.922 2.508 1.00 0.00 C ATOM 399 ND1 HIS A 26 23.547 6.890 2.717 1.00 0.00 N ATOM 400 CD2 HIS A 26 23.923 4.720 2.793 1.00 0.00 C ATOM 401 CE1 HIS A 26 22.425 6.255 3.108 1.00 0.00 C ATOM 402 NE2 HIS A 26 22.603 4.943 3.172 1.00 0.00 N ATOM 0 H HIS A 26 24.101 6.659 0.494 1.00 0.00 H new ATOM 0 HA HIS A 26 25.793 8.434 1.934 1.00 0.00 H new ATOM 0 HB2 HIS A 26 26.305 5.472 1.414 1.00 0.00 H new ATOM 0 HB3 HIS A 26 26.579 6.367 2.896 1.00 0.00 H new ATOM 0 HD1 HIS A 26 23.660 7.897 2.596 1.00 0.00 H new ATOM 0 HD2 HIS A 26 24.401 3.754 2.733 1.00 0.00 H new ATOM 0 HE1 HIS A 26 21.495 6.753 3.341 1.00 0.00 H new ATOM 410 N THR A 27 27.077 7.317 -0.809 1.00 0.00 N ATOM 411 CA THR A 27 28.248 7.464 -1.707 1.00 0.00 C ATOM 412 C THR A 27 28.006 8.627 -2.669 1.00 0.00 C ATOM 413 O THR A 27 28.921 9.142 -3.281 1.00 0.00 O ATOM 414 CB THR A 27 28.337 6.141 -2.469 1.00 0.00 C ATOM 415 OG1 THR A 27 27.080 5.855 -3.067 1.00 0.00 O ATOM 416 CG2 THR A 27 28.712 5.016 -1.503 1.00 0.00 C ATOM 0 H THR A 27 26.267 6.859 -1.227 1.00 0.00 H new ATOM 0 HA THR A 27 29.170 7.675 -1.166 1.00 0.00 H new ATOM 0 HB THR A 27 29.099 6.219 -3.244 1.00 0.00 H new ATOM 0 HG1 THR A 27 26.549 5.296 -2.462 1.00 0.00 H new ATOM 0 HG21 THR A 27 28.775 4.074 -2.048 1.00 0.00 H new ATOM 0 HG22 THR A 27 29.677 5.236 -1.046 1.00 0.00 H new ATOM 0 HG23 THR A 27 27.952 4.935 -0.726 1.00 0.00 H new ATOM 424 N GLY A 28 26.774 9.047 -2.808 1.00 0.00 N ATOM 425 CA GLY A 28 26.473 10.177 -3.731 1.00 0.00 C ATOM 426 C GLY A 28 25.759 11.289 -2.961 1.00 0.00 C ATOM 427 O GLY A 28 26.394 11.902 -2.120 1.00 0.00 O ATOM 428 OXT GLY A 28 24.589 11.509 -3.227 1.00 0.00 O ATOM 0 H GLY A 28 25.967 8.656 -2.322 1.00 0.00 H new ATOM 0 HA2 GLY A 28 27.395 10.558 -4.169 1.00 0.00 H new ATOM 0 HA3 GLY A 28 25.848 9.831 -4.554 1.00 0.00 H new