USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 13 CYS SG : rot 32:sc= 0.17 USER MOD Set 1.2: A 16 CYS SG : rot -46:sc= 0.118 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -0.924 X(o=-2.2,f=-2.3) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -1.54 K(o=-2.2,f=-3.4) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -132:sc= 1.31 (180deg=-0.0736) USER MOD Single : A 21 ASN : amide:sc= -0.072 X(o=-0.072,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0155) USER MOD Single : A 25 GLN : amide:sc= 0.905 K(o=0.9,f=-6.5!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 32 THR OG1 : rot -85:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 10 1.342 10.967 4.798 1.00 0.00 N ATOM 96 CA PRO A 10 1.652 10.680 3.394 1.00 0.00 C ATOM 97 C PRO A 10 2.023 9.218 3.170 1.00 0.00 C ATOM 98 O PRO A 10 2.345 8.814 2.052 1.00 0.00 O ATOM 99 CB PRO A 10 2.850 11.587 3.103 1.00 0.00 C ATOM 100 CG PRO A 10 3.491 11.807 4.430 1.00 0.00 C ATOM 101 CD PRO A 10 2.372 11.806 5.435 1.00 0.00 C ATOM 0 HA PRO A 10 0.797 10.859 2.742 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.541 11.118 2.403 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.534 12.529 2.655 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.214 11.021 4.650 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.033 12.753 4.450 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.692 11.393 6.392 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.006 12.814 5.629 1.00 0.00 H new ATOM 109 N TYR A 11 1.975 8.430 4.238 1.00 0.00 N ATOM 110 CA TYR A 11 2.308 7.013 4.157 1.00 0.00 C ATOM 111 C TYR A 11 1.334 6.176 4.981 1.00 0.00 C ATOM 112 O TYR A 11 1.226 6.347 6.195 1.00 0.00 O ATOM 113 CB TYR A 11 3.739 6.775 4.643 1.00 0.00 C ATOM 114 CG TYR A 11 4.736 7.776 4.103 1.00 0.00 C ATOM 115 CD1 TYR A 11 5.181 7.702 2.788 1.00 0.00 C ATOM 116 CD2 TYR A 11 5.233 8.794 4.906 1.00 0.00 C ATOM 117 CE1 TYR A 11 6.092 8.613 2.291 1.00 0.00 C ATOM 118 CE2 TYR A 11 6.143 9.711 4.417 1.00 0.00 C ATOM 119 CZ TYR A 11 6.570 9.616 3.109 1.00 0.00 C ATOM 120 OH TYR A 11 7.477 10.526 2.618 1.00 0.00 O ATOM 0 H TYR A 11 1.709 8.748 5.170 1.00 0.00 H new ATOM 0 HA TYR A 11 2.230 6.707 3.114 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.755 6.811 5.732 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.050 5.772 4.352 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.808 6.919 2.144 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.902 8.870 5.931 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.429 8.541 1.267 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.518 10.498 5.055 1.00 0.00 H new ATOM 0 HH TYR A 11 7.711 11.167 3.322 1.00 0.00 H new ATOM 130 N GLU A 12 0.627 5.271 4.311 1.00 0.00 N ATOM 131 CA GLU A 12 -0.338 4.408 4.980 1.00 0.00 C ATOM 132 C GLU A 12 -0.290 2.993 4.411 1.00 0.00 C ATOM 133 O GLU A 12 -0.139 2.802 3.204 1.00 0.00 O ATOM 134 CB GLU A 12 -1.751 4.979 4.838 1.00 0.00 C ATOM 135 CG GLU A 12 -2.837 4.051 5.355 1.00 0.00 C ATOM 136 CD GLU A 12 -4.233 4.564 5.059 1.00 0.00 C ATOM 137 OE1 GLU A 12 -4.768 5.337 5.881 1.00 0.00 O ATOM 138 OE2 GLU A 12 -4.789 4.193 4.004 1.00 0.00 O ATOM 0 H GLU A 12 0.705 5.117 3.306 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.076 4.365 6.037 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -1.807 5.925 5.376 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.942 5.198 3.787 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.713 3.066 4.905 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.721 3.926 6.432 1.00 0.00 H new ATOM 145 N CYS A 13 -0.417 2.004 5.289 1.00 0.00 N ATOM 146 CA CYS A 13 -0.387 0.606 4.876 1.00 0.00 C ATOM 147 C CYS A 13 -1.675 0.225 4.151 1.00 0.00 C ATOM 148 O CYS A 13 -2.694 0.904 4.275 1.00 0.00 O ATOM 149 CB CYS A 13 -0.186 -0.302 6.091 1.00 0.00 C ATOM 150 SG CYS A 13 0.012 -2.065 5.677 1.00 0.00 S ATOM 0 H CYS A 13 -0.542 2.145 6.292 1.00 0.00 H new ATOM 0 HA CYS A 13 0.449 0.474 4.189 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.695 0.033 6.639 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.039 -0.190 6.760 1.00 0.00 H new ATOM 0 HG CYS A 13 0.601 -2.176 4.523 1.00 0.00 H new ATOM 155 N SER A 14 -1.620 -0.866 3.393 1.00 0.00 N ATOM 156 CA SER A 14 -2.780 -1.336 2.645 1.00 0.00 C ATOM 157 C SER A 14 -3.352 -2.604 3.270 1.00 0.00 C ATOM 158 O SER A 14 -4.547 -2.877 3.162 1.00 0.00 O ATOM 159 CB SER A 14 -2.400 -1.599 1.187 1.00 0.00 C ATOM 160 OG SER A 14 -3.439 -2.279 0.504 1.00 0.00 O ATOM 0 H SER A 14 -0.785 -1.441 3.281 1.00 0.00 H new ATOM 0 HA SER A 14 -3.543 -0.559 2.680 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.189 -0.654 0.687 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.486 -2.191 1.147 1.00 0.00 H new ATOM 0 HG SER A 14 -3.172 -2.434 -0.426 1.00 0.00 H new ATOM 166 N GLU A 15 -2.489 -3.376 3.924 1.00 0.00 N ATOM 167 CA GLU A 15 -2.909 -4.616 4.566 1.00 0.00 C ATOM 168 C GLU A 15 -3.767 -4.329 5.795 1.00 0.00 C ATOM 169 O GLU A 15 -4.919 -4.756 5.875 1.00 0.00 O ATOM 170 CB GLU A 15 -1.688 -5.447 4.965 1.00 0.00 C ATOM 171 CG GLU A 15 -0.938 -6.035 3.782 1.00 0.00 C ATOM 172 CD GLU A 15 -1.641 -7.239 3.185 1.00 0.00 C ATOM 173 OE1 GLU A 15 -2.882 -7.320 3.305 1.00 0.00 O ATOM 174 OE2 GLU A 15 -0.952 -8.100 2.600 1.00 0.00 O ATOM 0 H GLU A 15 -1.496 -3.165 4.023 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.507 -5.181 3.851 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.006 -4.822 5.542 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.009 -6.257 5.620 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.821 -5.270 3.014 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.064 -6.324 4.099 1.00 0.00 H new ATOM 181 N CYS A 16 -3.197 -3.604 6.751 1.00 0.00 N ATOM 182 CA CYS A 16 -3.907 -3.261 7.977 1.00 0.00 C ATOM 183 C CYS A 16 -4.520 -1.866 7.878 1.00 0.00 C ATOM 184 O CYS A 16 -5.655 -1.644 8.298 1.00 0.00 O ATOM 185 CB CYS A 16 -2.960 -3.329 9.176 1.00 0.00 C ATOM 186 SG CYS A 16 -1.605 -2.113 9.124 1.00 0.00 S ATOM 0 H CYS A 16 -2.245 -3.242 6.700 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.711 -3.984 8.116 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.536 -3.177 10.089 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.533 -4.330 9.232 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.067 -2.114 7.941 1.00 0.00 H new ATOM 191 N GLY A 17 -3.759 -0.930 7.319 1.00 0.00 N ATOM 192 CA GLY A 17 -4.244 0.430 7.174 1.00 0.00 C ATOM 193 C GLY A 17 -3.633 1.374 8.191 1.00 0.00 C ATOM 194 O GLY A 17 -4.237 2.384 8.554 1.00 0.00 O ATOM 0 H GLY A 17 -2.816 -1.089 6.964 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.019 0.788 6.169 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.329 0.439 7.280 1.00 0.00 H new ATOM 198 N LYS A 18 -2.432 1.046 8.654 1.00 0.00 N ATOM 199 CA LYS A 18 -1.738 1.871 9.636 1.00 0.00 C ATOM 200 C LYS A 18 -1.036 3.045 8.961 1.00 0.00 C ATOM 201 O LYS A 18 -0.175 2.855 8.103 1.00 0.00 O ATOM 202 CB LYS A 18 -0.720 1.031 10.410 1.00 0.00 C ATOM 203 CG LYS A 18 -0.029 1.791 11.529 1.00 0.00 C ATOM 204 CD LYS A 18 0.762 0.858 12.431 1.00 0.00 C ATOM 205 CE LYS A 18 1.236 1.570 13.690 1.00 0.00 C ATOM 206 NZ LYS A 18 2.403 2.454 13.421 1.00 0.00 N ATOM 0 H LYS A 18 -1.918 0.214 8.365 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.479 2.265 10.332 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.224 0.161 10.831 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.033 0.658 9.716 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.639 2.540 11.103 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.772 2.326 12.120 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.143 0.004 12.706 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.622 0.467 11.887 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.419 2.162 14.102 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.506 0.832 14.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.141 2.281 14.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.781 2.251 12.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.103 3.449 13.468 1.00 0.00 H new ATOM 220 N ALA A 19 -1.410 4.258 9.356 1.00 0.00 N ATOM 221 CA ALA A 19 -0.813 5.462 8.792 1.00 0.00 C ATOM 222 C ALA A 19 0.407 5.898 9.595 1.00 0.00 C ATOM 223 O ALA A 19 0.338 6.051 10.815 1.00 0.00 O ATOM 224 CB ALA A 19 -1.840 6.584 8.737 1.00 0.00 C ATOM 0 H ALA A 19 -2.123 4.432 10.064 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.485 5.234 7.778 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.381 7.477 8.314 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.680 6.278 8.114 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.196 6.801 9.744 1.00 0.00 H new ATOM 230 N PHE A 20 1.525 6.097 8.903 1.00 0.00 N ATOM 231 CA PHE A 20 2.762 6.514 9.553 1.00 0.00 C ATOM 232 C PHE A 20 3.121 7.947 9.170 1.00 0.00 C ATOM 233 O PHE A 20 2.545 8.516 8.244 1.00 0.00 O ATOM 234 CB PHE A 20 3.905 5.571 9.173 1.00 0.00 C ATOM 235 CG PHE A 20 3.633 4.132 9.511 1.00 0.00 C ATOM 236 CD1 PHE A 20 2.750 3.384 8.750 1.00 0.00 C ATOM 237 CD2 PHE A 20 4.261 3.530 10.589 1.00 0.00 C ATOM 238 CE1 PHE A 20 2.498 2.060 9.057 1.00 0.00 C ATOM 239 CE2 PHE A 20 4.013 2.206 10.901 1.00 0.00 C ATOM 240 CZ PHE A 20 3.129 1.471 10.135 1.00 0.00 C ATOM 0 H PHE A 20 1.599 5.976 7.893 1.00 0.00 H new ATOM 0 HA PHE A 20 2.609 6.472 10.631 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.094 5.655 8.103 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.814 5.890 9.683 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.253 3.840 7.907 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.952 4.101 11.192 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.809 1.487 8.455 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.510 1.747 11.743 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.932 0.438 10.379 1.00 0.00 H new ATOM 250 N ASN A 21 4.078 8.523 9.891 1.00 0.00 N ATOM 251 CA ASN A 21 4.514 9.890 9.628 1.00 0.00 C ATOM 252 C ASN A 21 5.568 9.922 8.526 1.00 0.00 C ATOM 253 O ASN A 21 5.486 10.727 7.597 1.00 0.00 O ATOM 254 CB ASN A 21 5.074 10.523 10.903 1.00 0.00 C ATOM 255 CG ASN A 21 5.214 12.028 10.788 1.00 0.00 C ATOM 256 OD1 ASN A 21 4.225 12.760 10.826 1.00 0.00 O ATOM 257 ND2 ASN A 21 6.448 12.498 10.648 1.00 0.00 N ATOM 0 H ASN A 21 4.566 8.065 10.661 1.00 0.00 H new ATOM 0 HA ASN A 21 3.649 10.463 9.296 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.419 10.285 11.741 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.048 10.086 11.125 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.605 13.503 10.567 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.239 11.854 10.622 1.00 0.00 H new ATOM 264 N ARG A 22 6.557 9.041 8.634 1.00 0.00 N ATOM 265 CA ARG A 22 7.628 8.969 7.648 1.00 0.00 C ATOM 266 C ARG A 22 7.480 7.726 6.775 1.00 0.00 C ATOM 267 O ARG A 22 6.731 6.807 7.107 1.00 0.00 O ATOM 268 CB ARG A 22 8.991 8.959 8.342 1.00 0.00 C ATOM 269 CG ARG A 22 9.341 10.277 9.014 1.00 0.00 C ATOM 270 CD ARG A 22 10.700 10.212 9.694 1.00 0.00 C ATOM 271 NE ARG A 22 11.785 10.038 8.732 1.00 0.00 N ATOM 272 CZ ARG A 22 12.247 11.016 7.961 1.00 0.00 C ATOM 273 NH1 ARG A 22 11.720 12.231 8.038 1.00 0.00 N ATOM 274 NH2 ARG A 22 13.237 10.781 7.110 1.00 0.00 N ATOM 0 H ARG A 22 6.639 8.367 9.395 1.00 0.00 H new ATOM 0 HA ARG A 22 7.560 9.850 7.010 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.003 8.165 9.089 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.761 8.719 7.609 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.342 11.076 8.272 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.576 10.526 9.750 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.864 11.126 10.264 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.710 9.386 10.406 1.00 0.00 H new ATOM 0 HE ARG A 22 12.211 9.115 8.648 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.958 12.416 8.690 1.00 0.00 H new ATOM 0 HH12 ARG A 22 12.077 12.980 7.445 1.00 0.00 H new ATOM 0 HH21 ARG A 22 13.645 9.848 7.047 1.00 0.00 H new ATOM 0 HH22 ARG A 22 13.591 11.533 6.519 1.00 0.00 H new ATOM 288 N LYS A 23 8.200 7.704 5.659 1.00 0.00 N ATOM 289 CA LYS A 23 8.151 6.575 4.738 1.00 0.00 C ATOM 290 C LYS A 23 8.857 5.359 5.330 1.00 0.00 C ATOM 291 O LYS A 23 8.316 4.254 5.330 1.00 0.00 O ATOM 292 CB LYS A 23 8.794 6.951 3.402 1.00 0.00 C ATOM 293 CG LYS A 23 8.409 6.027 2.259 1.00 0.00 C ATOM 294 CD LYS A 23 8.725 6.648 0.909 1.00 0.00 C ATOM 295 CE LYS A 23 8.944 5.585 -0.156 1.00 0.00 C ATOM 296 NZ LYS A 23 7.725 4.758 -0.373 1.00 0.00 N ATOM 0 H LYS A 23 8.825 8.456 5.370 1.00 0.00 H new ATOM 0 HA LYS A 23 7.104 6.320 4.571 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.508 7.971 3.145 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.878 6.943 3.515 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.942 5.081 2.359 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.344 5.800 2.316 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.907 7.303 0.608 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.617 7.269 0.993 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.230 6.063 -1.093 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.772 4.941 0.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.881 4.114 -1.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.525 4.203 0.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.917 5.379 -0.580 1.00 0.00 H new ATOM 310 N ASP A 24 10.067 5.572 5.835 1.00 0.00 N ATOM 311 CA ASP A 24 10.847 4.494 6.433 1.00 0.00 C ATOM 312 C ASP A 24 10.029 3.751 7.485 1.00 0.00 C ATOM 313 O ASP A 24 10.032 2.522 7.532 1.00 0.00 O ATOM 314 CB ASP A 24 12.126 5.049 7.061 1.00 0.00 C ATOM 315 CG ASP A 24 13.135 5.497 6.022 1.00 0.00 C ATOM 316 OD1 ASP A 24 12.713 5.859 4.903 1.00 0.00 O ATOM 317 OD2 ASP A 24 14.345 5.486 6.327 1.00 0.00 O ATOM 0 H ASP A 24 10.529 6.481 5.842 1.00 0.00 H new ATOM 0 HA ASP A 24 11.115 3.791 5.644 1.00 0.00 H new ATOM 0 HB2 ASP A 24 11.875 5.891 7.706 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.577 4.286 7.695 1.00 0.00 H new ATOM 322 N GLN A 25 9.332 4.507 8.327 1.00 0.00 N ATOM 323 CA GLN A 25 8.511 3.919 9.380 1.00 0.00 C ATOM 324 C GLN A 25 7.529 2.906 8.802 1.00 0.00 C ATOM 325 O GLN A 25 7.351 1.816 9.349 1.00 0.00 O ATOM 326 CB GLN A 25 7.751 5.012 10.132 1.00 0.00 C ATOM 327 CG GLN A 25 8.637 5.866 11.025 1.00 0.00 C ATOM 328 CD GLN A 25 7.876 6.991 11.698 1.00 0.00 C ATOM 329 OE1 GLN A 25 7.234 7.806 11.035 1.00 0.00 O ATOM 330 NE2 GLN A 25 7.945 7.042 13.023 1.00 0.00 N ATOM 0 H GLN A 25 9.319 5.527 8.301 1.00 0.00 H new ATOM 0 HA GLN A 25 9.172 3.401 10.075 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.249 5.656 9.410 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.974 4.549 10.741 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.094 5.235 11.787 1.00 0.00 H new ATOM 0 HG3 GLN A 25 9.448 6.286 10.430 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.489 6.346 13.533 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.454 7.777 13.531 1.00 0.00 H new ATOM 339 N LEU A 26 6.893 3.270 7.694 1.00 0.00 N ATOM 340 CA LEU A 26 5.928 2.392 7.042 1.00 0.00 C ATOM 341 C LEU A 26 6.626 1.202 6.393 1.00 0.00 C ATOM 342 O LEU A 26 6.155 0.068 6.486 1.00 0.00 O ATOM 343 CB LEU A 26 5.133 3.168 5.989 1.00 0.00 C ATOM 344 CG LEU A 26 4.349 2.324 4.984 1.00 0.00 C ATOM 345 CD1 LEU A 26 3.181 1.629 5.666 1.00 0.00 C ATOM 346 CD2 LEU A 26 3.860 3.187 3.830 1.00 0.00 C ATOM 0 H LEU A 26 7.028 4.167 7.228 1.00 0.00 H new ATOM 0 HA LEU A 26 5.243 2.017 7.803 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.434 3.827 6.503 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.824 3.805 5.437 1.00 0.00 H new ATOM 0 HG LEU A 26 5.015 1.560 4.583 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.635 1.033 4.935 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.556 0.979 6.457 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.514 2.376 6.096 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.304 2.570 3.124 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.211 3.974 4.214 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.715 3.636 3.324 1.00 0.00 H new ATOM 358 N ILE A 27 7.752 1.467 5.739 1.00 0.00 N ATOM 359 CA ILE A 27 8.516 0.417 5.078 1.00 0.00 C ATOM 360 C ILE A 27 8.888 -0.691 6.057 1.00 0.00 C ATOM 361 O ILE A 27 8.598 -1.864 5.823 1.00 0.00 O ATOM 362 CB ILE A 27 9.801 0.974 4.438 1.00 0.00 C ATOM 363 CG1 ILE A 27 9.455 1.999 3.355 1.00 0.00 C ATOM 364 CG2 ILE A 27 10.637 -0.157 3.857 1.00 0.00 C ATOM 365 CD1 ILE A 27 10.661 2.728 2.806 1.00 0.00 C ATOM 0 H ILE A 27 8.155 2.400 5.653 1.00 0.00 H new ATOM 0 HA ILE A 27 7.878 0.008 4.295 1.00 0.00 H new ATOM 0 HB ILE A 27 10.387 1.473 5.210 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.943 1.492 2.537 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.756 2.728 3.766 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.542 0.253 3.408 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.909 -0.853 4.650 1.00 0.00 H new ATOM 0 HG23 ILE A 27 10.060 -0.682 3.096 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.341 3.438 2.043 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.161 3.263 3.613 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.351 2.009 2.365 1.00 0.00 H new ATOM 377 N SER A 28 9.532 -0.311 7.156 1.00 0.00 N ATOM 378 CA SER A 28 9.946 -1.272 8.171 1.00 0.00 C ATOM 379 C SER A 28 8.750 -2.066 8.687 1.00 0.00 C ATOM 380 O SER A 28 8.858 -3.259 8.974 1.00 0.00 O ATOM 381 CB SER A 28 10.636 -0.555 9.333 1.00 0.00 C ATOM 382 OG SER A 28 10.873 -1.442 10.412 1.00 0.00 O ATOM 0 H SER A 28 9.778 0.656 7.366 1.00 0.00 H new ATOM 0 HA SER A 28 10.651 -1.966 7.712 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.581 -0.131 8.993 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.017 0.276 9.671 1.00 0.00 H new ATOM 0 HG SER A 28 11.316 -0.959 11.141 1.00 0.00 H new ATOM 388 N HIS A 29 7.608 -1.395 8.803 1.00 0.00 N ATOM 389 CA HIS A 29 6.390 -2.037 9.285 1.00 0.00 C ATOM 390 C HIS A 29 5.931 -3.125 8.319 1.00 0.00 C ATOM 391 O HIS A 29 5.610 -4.239 8.732 1.00 0.00 O ATOM 392 CB HIS A 29 5.281 -1.001 9.469 1.00 0.00 C ATOM 393 CG HIS A 29 3.901 -1.578 9.382 1.00 0.00 C ATOM 394 ND1 HIS A 29 3.304 -2.260 10.421 1.00 0.00 N ATOM 395 CD2 HIS A 29 3.001 -1.571 8.371 1.00 0.00 C ATOM 396 CE1 HIS A 29 2.096 -2.648 10.053 1.00 0.00 C ATOM 397 NE2 HIS A 29 1.887 -2.242 8.814 1.00 0.00 N ATOM 0 H HIS A 29 7.501 -0.408 8.570 1.00 0.00 H new ATOM 0 HA HIS A 29 6.608 -2.499 10.248 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.403 -0.518 10.439 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.390 -0.226 8.711 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.134 -1.122 7.398 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.398 -3.203 10.662 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.037 -2.401 8.274 1.00 0.00 H new ATOM 405 N GLN A 30 5.901 -2.793 7.032 1.00 0.00 N ATOM 406 CA GLN A 30 5.480 -3.742 6.008 1.00 0.00 C ATOM 407 C GLN A 30 6.163 -5.092 6.203 1.00 0.00 C ATOM 408 O GLN A 30 5.551 -6.142 6.005 1.00 0.00 O ATOM 409 CB GLN A 30 5.794 -3.195 4.615 1.00 0.00 C ATOM 410 CG GLN A 30 4.824 -2.120 4.150 1.00 0.00 C ATOM 411 CD GLN A 30 4.934 -1.837 2.665 1.00 0.00 C ATOM 412 OE1 GLN A 30 6.012 -1.941 2.080 1.00 0.00 O ATOM 413 NE2 GLN A 30 3.815 -1.478 2.046 1.00 0.00 N ATOM 0 H GLN A 30 6.163 -1.875 6.674 1.00 0.00 H new ATOM 0 HA GLN A 30 4.403 -3.883 6.101 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.804 -2.786 4.614 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.782 -4.017 3.900 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.805 -2.430 4.382 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.012 -1.201 4.706 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.943 -1.404 2.570 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.827 -1.276 1.046 1.00 0.00 H new ATOM 422 N ARG A 31 7.433 -5.056 6.591 1.00 0.00 N ATOM 423 CA ARG A 31 8.199 -6.277 6.811 1.00 0.00 C ATOM 424 C ARG A 31 7.335 -7.351 7.465 1.00 0.00 C ATOM 425 O ARG A 31 7.448 -8.535 7.146 1.00 0.00 O ATOM 426 CB ARG A 31 9.421 -5.987 7.685 1.00 0.00 C ATOM 427 CG ARG A 31 10.379 -4.976 7.076 1.00 0.00 C ATOM 428 CD ARG A 31 11.154 -5.574 5.912 1.00 0.00 C ATOM 429 NE ARG A 31 12.347 -6.289 6.359 1.00 0.00 N ATOM 430 CZ ARG A 31 13.508 -5.695 6.612 1.00 0.00 C ATOM 431 NH1 ARG A 31 13.632 -4.383 6.464 1.00 0.00 N ATOM 432 NH2 ARG A 31 14.548 -6.414 7.015 1.00 0.00 N ATOM 0 H ARG A 31 7.953 -4.195 6.760 1.00 0.00 H new ATOM 0 HA ARG A 31 8.534 -6.646 5.841 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.085 -5.618 8.654 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.957 -6.919 7.867 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.821 -4.105 6.734 1.00 0.00 H new ATOM 0 HG3 ARG A 31 11.076 -4.629 7.838 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.508 -6.256 5.359 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.444 -4.780 5.223 1.00 0.00 H new ATOM 0 HE ARG A 31 12.285 -7.299 6.484 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.835 -3.827 6.155 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.525 -3.930 6.659 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.456 -7.423 7.131 1.00 0.00 H new ATOM 0 HH22 ARG A 31 15.439 -5.957 7.209 1.00 0.00 H new ATOM 446 N THR A 32 6.472 -6.930 8.385 1.00 0.00 N ATOM 447 CA THR A 32 5.591 -7.854 9.086 1.00 0.00 C ATOM 448 C THR A 32 4.636 -8.544 8.118 1.00 0.00 C ATOM 449 O THR A 32 4.549 -9.772 8.086 1.00 0.00 O ATOM 450 CB THR A 32 4.770 -7.134 10.172 1.00 0.00 C ATOM 451 OG1 THR A 32 4.002 -6.077 9.586 1.00 0.00 O ATOM 452 CG2 THR A 32 5.681 -6.567 11.251 1.00 0.00 C ATOM 0 H THR A 32 6.365 -5.954 8.661 1.00 0.00 H new ATOM 0 HA THR A 32 6.229 -8.601 9.559 1.00 0.00 H new ATOM 0 HB THR A 32 4.098 -7.860 10.629 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.552 -5.268 9.524 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.079 -6.063 12.007 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.243 -7.377 11.715 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.374 -5.854 10.804 1.00 0.00 H new ATOM 460 N HIS A 33 3.922 -7.748 7.330 1.00 0.00 N ATOM 461 CA HIS A 33 2.974 -8.283 6.359 1.00 0.00 C ATOM 462 C HIS A 33 3.683 -9.165 5.336 1.00 0.00 C ATOM 463 O HIS A 33 3.221 -10.260 5.020 1.00 0.00 O ATOM 464 CB HIS A 33 2.242 -7.144 5.648 1.00 0.00 C ATOM 465 CG HIS A 33 1.294 -6.396 6.534 1.00 0.00 C ATOM 466 ND1 HIS A 33 0.195 -6.982 7.125 1.00 0.00 N ATOM 467 CD2 HIS A 33 1.287 -5.102 6.930 1.00 0.00 C ATOM 468 CE1 HIS A 33 -0.448 -6.080 7.845 1.00 0.00 C ATOM 469 NE2 HIS A 33 0.195 -4.930 7.744 1.00 0.00 N ATOM 0 H HIS A 33 3.981 -6.730 7.344 1.00 0.00 H new ATOM 0 HA HIS A 33 2.247 -8.893 6.896 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.977 -6.447 5.245 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.690 -7.551 4.801 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.007 -4.345 6.656 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -1.347 -6.253 8.419 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.076 -4.057 8.197 1.00 0.00 H new