USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 199 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 15 CYS SG : rot 87:sc= -1.81 USER MOD Set 1.2: A 19 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 24 CYS SG : rot 180:sc= -0.0583 USER MOD Set 1.4: A 30 CYS SG : rot -179:sc= 0.0933 USER MOD Set 1.5: A 34 HIS : no HE2:sc= -30.5! C(o=-32!,f=-38!) USER MOD Single : A 11 LYS NZ :NH3+ -145:sc= -0.327 (180deg=-1.11!) USER MOD Single : A 12 THR OG1 : rot -14:sc= 0.807 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 120:sc= 0.567 USER MOD Single : A 21 SER OG : rot 4:sc= 0.941 USER MOD Single : A 26 TYR OH : rot 120:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.041) USER MOD ----------------------------------------------------------------- ATOM 113 N LYS A 11 65.594 -5.821 -5.898 1.00 0.00 N ATOM 114 CA LYS A 11 66.855 -5.132 -5.755 1.00 0.00 C ATOM 115 C LYS A 11 67.721 -5.806 -4.704 1.00 0.00 C ATOM 116 O LYS A 11 67.454 -6.934 -4.289 1.00 0.00 O ATOM 117 CB LYS A 11 66.624 -3.658 -5.415 1.00 0.00 C ATOM 118 CG LYS A 11 65.357 -3.091 -6.036 1.00 0.00 C ATOM 119 CD LYS A 11 65.388 -1.574 -6.094 1.00 0.00 C ATOM 120 CE LYS A 11 65.043 -1.062 -7.483 1.00 0.00 C ATOM 121 NZ LYS A 11 65.907 -1.676 -8.528 1.00 0.00 N ATOM 0 HA LYS A 11 67.385 -5.182 -6.706 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.572 -3.546 -4.332 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.480 -3.075 -5.755 1.00 0.00 H new ATOM 0 HG2 LYS A 11 65.235 -3.491 -7.043 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.492 -3.415 -5.457 1.00 0.00 H new ATOM 0 HD2 LYS A 11 64.683 -1.167 -5.370 1.00 0.00 H new ATOM 0 HD3 LYS A 11 66.378 -1.218 -5.810 1.00 0.00 H new ATOM 0 HE2 LYS A 11 63.998 -1.280 -7.702 1.00 0.00 H new ATOM 0 HE3 LYS A 11 65.155 0.022 -7.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 66.098 -0.978 -9.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 66.805 -1.980 -8.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 65.423 -2.499 -8.939 1.00 0.00 H new ATOM 135 N THR A 12 68.769 -5.116 -4.295 1.00 0.00 N ATOM 136 CA THR A 12 69.699 -5.650 -3.304 1.00 0.00 C ATOM 137 C THR A 12 69.810 -4.759 -2.069 1.00 0.00 C ATOM 138 O THR A 12 70.524 -5.091 -1.124 1.00 0.00 O ATOM 139 CB THR A 12 71.079 -5.809 -3.939 1.00 0.00 C ATOM 140 OG1 THR A 12 72.021 -6.271 -2.990 1.00 0.00 O ATOM 141 CG2 THR A 12 71.616 -4.524 -4.532 1.00 0.00 C ATOM 0 H THR A 12 69.002 -4.182 -4.632 1.00 0.00 H new ATOM 0 HA THR A 12 69.312 -6.615 -2.978 1.00 0.00 H new ATOM 0 HB THR A 12 70.944 -6.533 -4.742 1.00 0.00 H new ATOM 0 HG1 THR A 12 71.647 -6.183 -2.088 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.599 -4.707 -4.966 1.00 0.00 H new ATOM 0 HG22 THR A 12 70.937 -4.169 -5.307 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.700 -3.769 -3.750 1.00 0.00 H new ATOM 149 N GLU A 13 69.136 -3.617 -2.092 1.00 0.00 N ATOM 150 CA GLU A 13 69.207 -2.681 -0.995 1.00 0.00 C ATOM 151 C GLU A 13 68.312 -3.060 0.192 1.00 0.00 C ATOM 152 O GLU A 13 67.780 -4.165 0.251 1.00 0.00 O ATOM 153 CB GLU A 13 68.879 -1.283 -1.501 1.00 0.00 C ATOM 154 CG GLU A 13 70.103 -0.409 -1.716 1.00 0.00 C ATOM 155 CD GLU A 13 69.995 0.481 -2.941 1.00 0.00 C ATOM 156 OE1 GLU A 13 69.353 1.547 -2.845 1.00 0.00 O ATOM 157 OE2 GLU A 13 70.557 0.112 -3.992 1.00 0.00 O ATOM 0 H GLU A 13 68.535 -3.323 -2.862 1.00 0.00 H new ATOM 0 HA GLU A 13 70.227 -2.709 -0.612 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.332 -1.365 -2.440 1.00 0.00 H new ATOM 0 HB3 GLU A 13 68.215 -0.794 -0.788 1.00 0.00 H new ATOM 0 HG2 GLU A 13 70.256 0.214 -0.835 1.00 0.00 H new ATOM 0 HG3 GLU A 13 70.983 -1.045 -1.813 1.00 0.00 H new ATOM 164 N LEU A 14 68.181 -2.137 1.153 1.00 0.00 N ATOM 165 CA LEU A 14 67.376 -2.366 2.352 1.00 0.00 C ATOM 166 C LEU A 14 67.108 -1.069 3.115 1.00 0.00 C ATOM 167 O LEU A 14 67.951 -0.177 3.175 1.00 0.00 O ATOM 168 CB LEU A 14 68.040 -3.379 3.303 1.00 0.00 C ATOM 169 CG LEU A 14 69.575 -3.345 3.431 1.00 0.00 C ATOM 170 CD1 LEU A 14 70.224 -4.340 2.485 1.00 0.00 C ATOM 171 CD2 LEU A 14 70.128 -1.944 3.214 1.00 0.00 C ATOM 0 H LEU A 14 68.627 -1.220 1.120 1.00 0.00 H new ATOM 0 HA LEU A 14 66.428 -2.775 2.003 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.618 -3.232 4.297 1.00 0.00 H new ATOM 0 HB3 LEU A 14 67.753 -4.380 2.980 1.00 0.00 H new ATOM 0 HG LEU A 14 69.822 -3.638 4.451 1.00 0.00 H new ATOM 0 HD11 LEU A 14 71.307 -4.295 2.596 1.00 0.00 H new ATOM 0 HD12 LEU A 14 69.877 -5.346 2.721 1.00 0.00 H new ATOM 0 HD13 LEU A 14 69.954 -4.095 1.458 1.00 0.00 H new ATOM 0 HD21 LEU A 14 71.213 -1.962 3.312 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.860 -1.598 2.216 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.707 -1.268 3.958 1.00 0.00 H new ATOM 183 N CYS A 15 65.917 -0.986 3.703 1.00 0.00 N ATOM 184 CA CYS A 15 65.503 0.173 4.478 1.00 0.00 C ATOM 185 C CYS A 15 66.285 0.215 5.794 1.00 0.00 C ATOM 186 O CYS A 15 65.811 -0.281 6.817 1.00 0.00 O ATOM 187 CB CYS A 15 63.979 0.087 4.741 1.00 0.00 C ATOM 188 SG CYS A 15 63.185 1.569 5.481 1.00 0.00 S ATOM 0 H CYS A 15 65.214 -1.723 3.653 1.00 0.00 H new ATOM 0 HA CYS A 15 65.713 1.090 3.927 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.482 -0.129 3.795 1.00 0.00 H new ATOM 0 HB3 CYS A 15 63.795 -0.762 5.399 1.00 0.00 H new ATOM 0 HG CYS A 15 62.831 2.389 4.536 1.00 0.00 H new ATOM 193 N ARG A 16 67.493 0.791 5.766 1.00 0.00 N ATOM 194 CA ARG A 16 68.331 0.853 6.946 1.00 0.00 C ATOM 195 C ARG A 16 67.905 1.978 7.895 1.00 0.00 C ATOM 196 O ARG A 16 66.955 1.822 8.662 1.00 0.00 O ATOM 197 CB ARG A 16 69.797 1.002 6.524 1.00 0.00 C ATOM 198 CG ARG A 16 70.515 -0.331 6.431 1.00 0.00 C ATOM 199 CD ARG A 16 72.022 -0.158 6.364 1.00 0.00 C ATOM 200 NE ARG A 16 72.595 0.175 7.665 1.00 0.00 N ATOM 201 CZ ARG A 16 73.695 -0.385 8.162 1.00 0.00 C ATOM 202 NH1 ARG A 16 74.350 -1.317 7.477 1.00 0.00 N ATOM 203 NH2 ARG A 16 74.147 -0.009 9.349 1.00 0.00 N ATOM 0 H ARG A 16 67.902 1.217 4.935 1.00 0.00 H new ATOM 0 HA ARG A 16 68.213 -0.078 7.501 1.00 0.00 H new ATOM 0 HB2 ARG A 16 69.844 1.504 5.558 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.314 1.640 7.240 1.00 0.00 H new ATOM 0 HG2 ARG A 16 70.258 -0.943 7.295 1.00 0.00 H new ATOM 0 HG3 ARG A 16 70.171 -0.868 5.547 1.00 0.00 H new ATOM 0 HD2 ARG A 16 72.476 -1.077 5.993 1.00 0.00 H new ATOM 0 HD3 ARG A 16 72.265 0.628 5.649 1.00 0.00 H new ATOM 0 HE ARG A 16 72.122 0.882 8.229 1.00 0.00 H new ATOM 0 HH11 ARG A 16 74.010 -1.610 6.561 1.00 0.00 H new ATOM 0 HH12 ARG A 16 75.192 -1.740 7.868 1.00 0.00 H new ATOM 0 HH21 ARG A 16 73.652 0.708 9.879 1.00 0.00 H new ATOM 0 HH22 ARG A 16 74.990 -0.436 9.733 1.00 0.00 H new ATOM 217 N THR A 17 68.612 3.106 7.847 1.00 0.00 N ATOM 218 CA THR A 17 68.299 4.245 8.703 1.00 0.00 C ATOM 219 C THR A 17 67.003 4.913 8.255 1.00 0.00 C ATOM 220 O THR A 17 66.366 5.651 9.006 1.00 0.00 O ATOM 221 CB THR A 17 69.450 5.256 8.689 1.00 0.00 C ATOM 222 OG1 THR A 17 69.247 6.272 9.659 1.00 0.00 O ATOM 223 CG2 THR A 17 69.653 5.934 7.352 1.00 0.00 C ATOM 0 H THR A 17 69.406 3.254 7.223 1.00 0.00 H new ATOM 0 HA THR A 17 68.166 3.882 9.722 1.00 0.00 H new ATOM 0 HB THR A 17 70.339 4.666 8.913 1.00 0.00 H new ATOM 0 HG1 THR A 17 69.995 6.904 9.632 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.485 6.635 7.422 1.00 0.00 H new ATOM 0 HG22 THR A 17 69.874 5.183 6.593 1.00 0.00 H new ATOM 0 HG23 THR A 17 68.747 6.473 7.076 1.00 0.00 H new ATOM 231 N TYR A 18 66.632 4.629 7.019 1.00 0.00 N ATOM 232 CA TYR A 18 65.444 5.158 6.394 1.00 0.00 C ATOM 233 C TYR A 18 64.194 4.902 7.235 1.00 0.00 C ATOM 234 O TYR A 18 63.382 5.803 7.452 1.00 0.00 O ATOM 235 CB TYR A 18 65.322 4.479 5.042 1.00 0.00 C ATOM 236 CG TYR A 18 66.297 5.000 4.004 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.634 5.210 4.305 1.00 0.00 C ATOM 238 CD2 TYR A 18 65.867 5.330 2.736 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.511 5.721 3.372 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.731 5.852 1.796 1.00 0.00 C ATOM 241 CZ TYR A 18 68.054 6.045 2.119 1.00 0.00 C ATOM 242 OH TYR A 18 68.920 6.565 1.186 1.00 0.00 O ATOM 0 H TYR A 18 67.166 4.008 6.411 1.00 0.00 H new ATOM 0 HA TYR A 18 65.527 6.240 6.292 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.479 3.408 5.169 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.306 4.611 4.670 1.00 0.00 H new ATOM 0 HD1 TYR A 18 67.997 4.968 5.293 1.00 0.00 H new ATOM 0 HD2 TYR A 18 64.831 5.176 2.473 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.551 5.865 3.625 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.370 6.108 0.811 1.00 0.00 H new ATOM 0 HH TYR A 18 68.956 5.972 0.407 1.00 0.00 H new ATOM 252 N SER A 19 64.035 3.659 7.689 1.00 0.00 N ATOM 253 CA SER A 19 62.880 3.263 8.490 1.00 0.00 C ATOM 254 C SER A 19 62.594 4.263 9.599 1.00 0.00 C ATOM 255 O SER A 19 61.440 4.537 9.928 1.00 0.00 O ATOM 256 CB SER A 19 63.102 1.871 9.083 1.00 0.00 C ATOM 257 OG SER A 19 61.950 1.060 8.927 1.00 0.00 O ATOM 0 H SER A 19 64.698 2.904 7.513 1.00 0.00 H new ATOM 0 HA SER A 19 62.012 3.241 7.830 1.00 0.00 H new ATOM 0 HB2 SER A 19 63.953 1.396 8.595 1.00 0.00 H new ATOM 0 HB3 SER A 19 63.349 1.958 10.141 1.00 0.00 H new ATOM 0 HG SER A 19 62.118 0.175 9.313 1.00 0.00 H new ATOM 263 N GLU A 20 63.652 4.799 10.163 1.00 0.00 N ATOM 264 CA GLU A 20 63.535 5.774 11.237 1.00 0.00 C ATOM 265 C GLU A 20 62.932 7.079 10.725 1.00 0.00 C ATOM 266 O GLU A 20 62.136 7.714 11.414 1.00 0.00 O ATOM 267 CB GLU A 20 64.901 6.030 11.874 1.00 0.00 C ATOM 268 CG GLU A 20 64.890 5.903 13.386 1.00 0.00 C ATOM 269 CD GLU A 20 66.235 5.482 13.947 1.00 0.00 C ATOM 270 OE1 GLU A 20 66.516 4.266 13.963 1.00 0.00 O ATOM 271 OE2 GLU A 20 67.006 6.370 14.368 1.00 0.00 O ATOM 0 H GLU A 20 64.612 4.578 9.898 1.00 0.00 H new ATOM 0 HA GLU A 20 62.867 5.367 11.996 1.00 0.00 H new ATOM 0 HB2 GLU A 20 65.624 5.326 11.462 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.239 7.030 11.603 1.00 0.00 H new ATOM 0 HG2 GLU A 20 64.601 6.858 13.825 1.00 0.00 H new ATOM 0 HG3 GLU A 20 64.134 5.175 13.680 1.00 0.00 H new ATOM 278 N SER A 21 63.322 7.460 9.506 1.00 0.00 N ATOM 279 CA SER A 21 62.832 8.688 8.852 1.00 0.00 C ATOM 280 C SER A 21 63.872 9.272 7.891 1.00 0.00 C ATOM 281 O SER A 21 63.631 10.302 7.261 1.00 0.00 O ATOM 282 CB SER A 21 62.452 9.758 9.884 1.00 0.00 C ATOM 283 OG SER A 21 62.250 11.016 9.265 1.00 0.00 O ATOM 0 H SER A 21 63.985 6.930 8.941 1.00 0.00 H new ATOM 0 HA SER A 21 61.946 8.402 8.285 1.00 0.00 H new ATOM 0 HB2 SER A 21 61.544 9.457 10.407 1.00 0.00 H new ATOM 0 HB3 SER A 21 63.239 9.840 10.633 1.00 0.00 H new ATOM 0 HG SER A 21 62.341 10.921 8.294 1.00 0.00 H new ATOM 289 N GLY A 22 65.033 8.626 7.794 1.00 0.00 N ATOM 290 CA GLY A 22 66.096 9.107 6.925 1.00 0.00 C ATOM 291 C GLY A 22 65.639 9.572 5.558 1.00 0.00 C ATOM 292 O GLY A 22 66.148 10.568 5.041 1.00 0.00 O ATOM 0 H GLY A 22 65.257 7.772 8.305 1.00 0.00 H new ATOM 0 HA2 GLY A 22 66.606 9.932 7.422 1.00 0.00 H new ATOM 0 HA3 GLY A 22 66.829 8.310 6.796 1.00 0.00 H new ATOM 296 N ARG A 23 64.718 8.839 4.958 1.00 0.00 N ATOM 297 CA ARG A 23 64.233 9.184 3.620 1.00 0.00 C ATOM 298 C ARG A 23 63.148 8.254 3.110 1.00 0.00 C ATOM 299 O ARG A 23 62.040 8.674 2.776 1.00 0.00 O ATOM 300 CB ARG A 23 65.390 9.127 2.631 1.00 0.00 C ATOM 301 CG ARG A 23 65.086 9.753 1.278 1.00 0.00 C ATOM 302 CD ARG A 23 65.303 8.759 0.139 1.00 0.00 C ATOM 303 NE ARG A 23 64.905 9.311 -1.156 1.00 0.00 N ATOM 304 CZ ARG A 23 65.742 9.501 -2.177 1.00 0.00 C ATOM 305 NH1 ARG A 23 67.037 9.240 -2.050 1.00 0.00 N ATOM 306 NH2 ARG A 23 65.281 9.967 -3.331 1.00 0.00 N ATOM 0 H ARG A 23 64.290 8.008 5.366 1.00 0.00 H new ATOM 0 HA ARG A 23 63.809 10.185 3.701 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.251 9.633 3.067 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.674 8.085 2.481 1.00 0.00 H new ATOM 0 HG2 ARG A 23 64.055 10.106 1.263 1.00 0.00 H new ATOM 0 HG3 ARG A 23 65.723 10.625 1.128 1.00 0.00 H new ATOM 0 HD2 ARG A 23 66.354 8.473 0.103 1.00 0.00 H new ATOM 0 HD3 ARG A 23 64.732 7.852 0.337 1.00 0.00 H new ATOM 0 HE ARG A 23 63.926 9.567 -1.286 1.00 0.00 H new ATOM 0 HH11 ARG A 23 67.402 8.890 -1.164 1.00 0.00 H new ATOM 0 HH12 ARG A 23 67.667 9.389 -2.838 1.00 0.00 H new ATOM 0 HH21 ARG A 23 64.289 10.179 -3.436 1.00 0.00 H new ATOM 0 HH22 ARG A 23 65.919 10.113 -4.113 1.00 0.00 H new ATOM 320 N CYS A 24 63.517 7.001 3.013 1.00 0.00 N ATOM 321 CA CYS A 24 62.643 5.964 2.477 1.00 0.00 C ATOM 322 C CYS A 24 62.422 6.232 0.987 1.00 0.00 C ATOM 323 O CYS A 24 61.415 6.828 0.591 1.00 0.00 O ATOM 324 CB CYS A 24 61.301 5.902 3.204 1.00 0.00 C ATOM 325 SG CYS A 24 61.233 4.739 4.616 1.00 0.00 S ATOM 0 H CYS A 24 64.434 6.661 3.302 1.00 0.00 H new ATOM 0 HA CYS A 24 63.127 4.999 2.626 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.055 6.901 3.564 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.530 5.623 2.486 1.00 0.00 H new ATOM 0 HG CYS A 24 60.049 4.776 5.152 1.00 0.00 H new ATOM 330 N ARG A 25 63.400 5.824 0.176 1.00 0.00 N ATOM 331 CA ARG A 25 63.370 6.034 -1.275 1.00 0.00 C ATOM 332 C ARG A 25 62.073 5.525 -1.920 1.00 0.00 C ATOM 333 O ARG A 25 61.723 5.929 -3.027 1.00 0.00 O ATOM 334 CB ARG A 25 64.598 5.369 -1.905 1.00 0.00 C ATOM 335 CG ARG A 25 64.591 5.349 -3.427 1.00 0.00 C ATOM 336 CD ARG A 25 64.777 6.741 -4.010 1.00 0.00 C ATOM 337 NE ARG A 25 66.146 6.962 -4.475 1.00 0.00 N ATOM 338 CZ ARG A 25 66.483 7.868 -5.391 1.00 0.00 C ATOM 339 NH1 ARG A 25 65.556 8.639 -5.949 1.00 0.00 N ATOM 340 NH2 ARG A 25 67.752 8.004 -5.751 1.00 0.00 N ATOM 0 H ARG A 25 64.235 5.339 0.505 1.00 0.00 H new ATOM 0 HA ARG A 25 63.397 7.108 -1.462 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.493 5.890 -1.565 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.668 4.344 -1.541 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.386 4.695 -3.786 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.649 4.929 -3.781 1.00 0.00 H new ATOM 0 HD2 ARG A 25 64.085 6.882 -4.840 1.00 0.00 H new ATOM 0 HD3 ARG A 25 64.526 7.487 -3.256 1.00 0.00 H new ATOM 0 HE ARG A 25 66.887 6.388 -4.074 1.00 0.00 H new ATOM 0 HH11 ARG A 25 64.578 8.539 -5.677 1.00 0.00 H new ATOM 0 HH12 ARG A 25 65.822 9.331 -6.650 1.00 0.00 H new ATOM 0 HH21 ARG A 25 68.468 7.415 -5.326 1.00 0.00 H new ATOM 0 HH22 ARG A 25 68.012 8.697 -6.452 1.00 0.00 H new ATOM 354 N TYR A 26 61.363 4.659 -1.215 1.00 0.00 N ATOM 355 CA TYR A 26 60.088 4.107 -1.680 1.00 0.00 C ATOM 356 C TYR A 26 59.105 4.099 -0.516 1.00 0.00 C ATOM 357 O TYR A 26 58.461 3.090 -0.244 1.00 0.00 O ATOM 358 CB TYR A 26 60.258 2.672 -2.190 1.00 0.00 C ATOM 359 CG TYR A 26 61.207 2.499 -3.353 1.00 0.00 C ATOM 360 CD1 TYR A 26 61.215 3.387 -4.417 1.00 0.00 C ATOM 361 CD2 TYR A 26 62.091 1.430 -3.383 1.00 0.00 C ATOM 362 CE1 TYR A 26 62.081 3.217 -5.477 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.959 1.255 -4.437 1.00 0.00 C ATOM 364 CZ TYR A 26 62.952 2.151 -5.482 1.00 0.00 C ATOM 365 OH TYR A 26 63.819 1.977 -6.535 1.00 0.00 O ATOM 0 H TYR A 26 61.651 4.314 -0.299 1.00 0.00 H new ATOM 0 HA TYR A 26 59.720 4.725 -2.499 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.607 2.051 -1.365 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.280 2.292 -2.483 1.00 0.00 H new ATOM 0 HD1 TYR A 26 60.533 4.224 -4.416 1.00 0.00 H new ATOM 0 HD2 TYR A 26 62.098 0.724 -2.566 1.00 0.00 H new ATOM 0 HE1 TYR A 26 62.076 3.917 -6.299 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.642 0.419 -4.444 1.00 0.00 H new ATOM 0 HH TYR A 26 64.742 2.003 -6.207 1.00 0.00 H new ATOM 375 N GLY A 27 58.987 5.238 0.162 1.00 0.00 N ATOM 376 CA GLY A 27 58.099 5.343 1.313 1.00 0.00 C ATOM 377 C GLY A 27 56.803 4.564 1.169 1.00 0.00 C ATOM 378 O GLY A 27 56.038 4.767 0.227 1.00 0.00 O ATOM 0 H GLY A 27 59.492 6.095 -0.065 1.00 0.00 H new ATOM 0 HA2 GLY A 27 58.627 4.989 2.199 1.00 0.00 H new ATOM 0 HA3 GLY A 27 57.862 6.394 1.481 1.00 0.00 H new ATOM 382 N ALA A 28 56.583 3.652 2.121 1.00 0.00 N ATOM 383 CA ALA A 28 55.397 2.790 2.162 1.00 0.00 C ATOM 384 C ALA A 28 55.493 1.626 1.183 1.00 0.00 C ATOM 385 O ALA A 28 54.868 0.583 1.382 1.00 0.00 O ATOM 386 CB ALA A 28 54.123 3.592 1.919 1.00 0.00 C ATOM 0 H ALA A 28 57.230 3.490 2.893 1.00 0.00 H new ATOM 0 HA ALA A 28 55.353 2.367 3.166 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.261 2.926 1.955 1.00 0.00 H new ATOM 0 HB2 ALA A 28 54.023 4.358 2.688 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.173 4.067 0.939 1.00 0.00 H new ATOM 392 N LYS A 29 56.267 1.811 0.129 1.00 0.00 N ATOM 393 CA LYS A 29 56.444 0.805 -0.883 1.00 0.00 C ATOM 394 C LYS A 29 57.881 0.307 -0.928 1.00 0.00 C ATOM 395 O LYS A 29 58.266 -0.406 -1.855 1.00 0.00 O ATOM 396 CB LYS A 29 56.096 1.402 -2.232 1.00 0.00 C ATOM 397 CG LYS A 29 55.645 0.381 -3.241 1.00 0.00 C ATOM 398 CD LYS A 29 54.855 1.037 -4.357 1.00 0.00 C ATOM 399 CE LYS A 29 55.638 2.178 -4.995 1.00 0.00 C ATOM 400 NZ LYS A 29 54.747 3.160 -5.672 1.00 0.00 N ATOM 0 H LYS A 29 56.790 2.670 -0.043 1.00 0.00 H new ATOM 0 HA LYS A 29 55.794 -0.037 -0.646 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.308 2.144 -2.100 1.00 0.00 H new ATOM 0 HB3 LYS A 29 56.967 1.928 -2.623 1.00 0.00 H new ATOM 0 HG2 LYS A 29 56.512 -0.133 -3.657 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.031 -0.375 -2.751 1.00 0.00 H new ATOM 0 HD2 LYS A 29 54.608 0.294 -5.116 1.00 0.00 H new ATOM 0 HD3 LYS A 29 53.912 1.416 -3.963 1.00 0.00 H new ATOM 0 HE2 LYS A 29 56.223 2.688 -4.230 1.00 0.00 H new ATOM 0 HE3 LYS A 29 56.345 1.772 -5.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 55.322 3.918 -6.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 54.207 2.680 -6.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 54.089 3.568 -4.978 1.00 0.00 H new ATOM 414 N CYS A 30 58.688 0.717 0.045 1.00 0.00 N ATOM 415 CA CYS A 30 60.092 0.345 0.049 1.00 0.00 C ATOM 416 C CYS A 30 60.328 -1.112 0.385 1.00 0.00 C ATOM 417 O CYS A 30 59.798 -1.647 1.359 1.00 0.00 O ATOM 418 CB CYS A 30 60.904 1.230 0.987 1.00 0.00 C ATOM 419 SG CYS A 30 60.310 1.282 2.709 1.00 0.00 S ATOM 0 H CYS A 30 58.396 1.299 0.830 1.00 0.00 H new ATOM 0 HA CYS A 30 60.433 0.499 -0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 30 61.937 0.882 0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 30 60.909 2.245 0.590 1.00 0.00 H new ATOM 0 HG CYS A 30 61.059 2.087 3.402 1.00 0.00 H new ATOM 424 N GLN A 31 61.147 -1.731 -0.448 1.00 0.00 N ATOM 425 CA GLN A 31 61.517 -3.120 -0.295 1.00 0.00 C ATOM 426 C GLN A 31 63.034 -3.268 -0.311 1.00 0.00 C ATOM 427 O GLN A 31 63.570 -4.292 0.111 1.00 0.00 O ATOM 428 CB GLN A 31 60.910 -3.954 -1.414 1.00 0.00 C ATOM 429 CG GLN A 31 59.895 -4.969 -0.936 1.00 0.00 C ATOM 430 CD GLN A 31 58.893 -5.331 -2.012 1.00 0.00 C ATOM 431 OE1 GLN A 31 58.115 -4.488 -2.457 1.00 0.00 O ATOM 432 NE2 GLN A 31 58.909 -6.586 -2.443 1.00 0.00 N ATOM 0 H GLN A 31 61.575 -1.277 -1.255 1.00 0.00 H new ATOM 0 HA GLN A 31 61.134 -3.475 0.662 1.00 0.00 H new ATOM 0 HB2 GLN A 31 60.433 -3.288 -2.133 1.00 0.00 H new ATOM 0 HB3 GLN A 31 61.709 -4.474 -1.942 1.00 0.00 H new ATOM 0 HG2 GLN A 31 60.413 -5.870 -0.607 1.00 0.00 H new ATOM 0 HG3 GLN A 31 59.367 -4.571 -0.070 1.00 0.00 H new ATOM 0 HE21 GLN A 31 59.571 -7.253 -2.046 1.00 0.00 H new ATOM 0 HE22 GLN A 31 58.259 -6.884 -3.171 1.00 0.00 H new ATOM 441 N PHE A 32 63.715 -2.242 -0.811 1.00 0.00 N ATOM 442 CA PHE A 32 65.168 -2.276 -0.901 1.00 0.00 C ATOM 443 C PHE A 32 65.787 -0.879 -0.996 1.00 0.00 C ATOM 444 O PHE A 32 66.239 -0.322 0.003 1.00 0.00 O ATOM 445 CB PHE A 32 65.598 -3.076 -2.130 1.00 0.00 C ATOM 446 CG PHE A 32 65.319 -4.544 -2.053 1.00 0.00 C ATOM 447 CD1 PHE A 32 64.097 -5.046 -2.457 1.00 0.00 C ATOM 448 CD2 PHE A 32 66.293 -5.424 -1.616 1.00 0.00 C ATOM 449 CE1 PHE A 32 63.847 -6.403 -2.426 1.00 0.00 C ATOM 450 CE2 PHE A 32 66.051 -6.782 -1.578 1.00 0.00 C ATOM 451 CZ PHE A 32 64.827 -7.273 -1.984 1.00 0.00 C ATOM 0 H PHE A 32 63.287 -1.383 -1.157 1.00 0.00 H new ATOM 0 HA PHE A 32 65.524 -2.746 0.016 1.00 0.00 H new ATOM 0 HB2 PHE A 32 65.092 -2.670 -3.006 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.667 -2.931 -2.284 1.00 0.00 H new ATOM 0 HD1 PHE A 32 63.329 -4.369 -2.801 1.00 0.00 H new ATOM 0 HD2 PHE A 32 67.254 -5.044 -1.301 1.00 0.00 H new ATOM 0 HE1 PHE A 32 62.889 -6.784 -2.746 1.00 0.00 H new ATOM 0 HE2 PHE A 32 66.818 -7.459 -1.231 1.00 0.00 H new ATOM 0 HZ PHE A 32 64.635 -8.335 -1.957 1.00 0.00 H new ATOM 461 N ALA A 33 65.838 -0.351 -2.224 1.00 0.00 N ATOM 462 CA ALA A 33 66.437 0.953 -2.516 1.00 0.00 C ATOM 463 C ALA A 33 66.266 1.959 -1.387 1.00 0.00 C ATOM 464 O ALA A 33 65.185 2.492 -1.193 1.00 0.00 O ATOM 465 CB ALA A 33 65.854 1.521 -3.801 1.00 0.00 C ATOM 0 H ALA A 33 65.462 -0.821 -3.048 1.00 0.00 H new ATOM 0 HA ALA A 33 67.508 0.783 -2.630 1.00 0.00 H new ATOM 0 HB1 ALA A 33 66.307 2.491 -4.008 1.00 0.00 H new ATOM 0 HB2 ALA A 33 66.061 0.840 -4.627 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.776 1.640 -3.690 1.00 0.00 H new ATOM 471 N HIS A 34 67.360 2.238 -0.680 1.00 0.00 N ATOM 472 CA HIS A 34 67.355 3.211 0.417 1.00 0.00 C ATOM 473 C HIS A 34 68.806 3.641 0.773 1.00 0.00 C ATOM 474 O HIS A 34 69.485 4.268 -0.038 1.00 0.00 O ATOM 475 CB HIS A 34 66.678 2.628 1.660 1.00 0.00 C ATOM 476 CG HIS A 34 65.201 2.792 1.781 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.301 3.115 0.790 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.486 2.706 2.903 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.087 3.216 1.371 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.175 2.963 2.658 1.00 0.00 N ATOM 0 H HIS A 34 68.267 1.802 -0.847 1.00 0.00 H new ATOM 0 HA HIS A 34 66.793 4.084 0.084 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.902 1.562 1.696 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.140 3.080 2.538 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.512 3.252 -0.198 1.00 0.00 H new ATOM 0 HD2 HIS A 34 64.893 2.465 3.874 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.174 3.469 0.853 1.00 0.00 H new ATOM 488 N GLY A 35 69.259 3.326 2.010 1.00 0.00 N ATOM 489 CA GLY A 35 70.589 3.693 2.467 1.00 0.00 C ATOM 490 C GLY A 35 71.696 3.206 1.552 1.00 0.00 C ATOM 491 O GLY A 35 71.928 3.780 0.487 1.00 0.00 O ATOM 0 H GLY A 35 68.708 2.816 2.700 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.649 4.778 2.552 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.747 3.285 3.465 1.00 0.00 H new ATOM 495 N LEU A 36 72.377 2.141 1.966 1.00 0.00 N ATOM 496 CA LEU A 36 73.459 1.564 1.177 1.00 0.00 C ATOM 497 C LEU A 36 72.946 0.340 0.437 1.00 0.00 C ATOM 498 O LEU A 36 72.983 0.276 -0.792 1.00 0.00 O ATOM 499 CB LEU A 36 74.650 1.178 2.060 1.00 0.00 C ATOM 500 CG LEU A 36 74.393 1.147 3.564 1.00 0.00 C ATOM 501 CD1 LEU A 36 73.942 -0.244 3.990 1.00 0.00 C ATOM 502 CD2 LEU A 36 75.642 1.564 4.325 1.00 0.00 C ATOM 0 H LEU A 36 72.197 1.659 2.847 1.00 0.00 H new ATOM 0 HA LEU A 36 73.801 2.313 0.463 1.00 0.00 H new ATOM 0 HB2 LEU A 36 74.999 0.193 1.752 1.00 0.00 H new ATOM 0 HB3 LEU A 36 75.462 1.879 1.866 1.00 0.00 H new ATOM 0 HG LEU A 36 73.599 1.856 3.799 1.00 0.00 H new ATOM 0 HD11 LEU A 36 73.761 -0.255 5.065 1.00 0.00 H new ATOM 0 HD12 LEU A 36 73.023 -0.505 3.465 1.00 0.00 H new ATOM 0 HD13 LEU A 36 74.718 -0.969 3.745 1.00 0.00 H new ATOM 0 HD21 LEU A 36 75.442 1.537 5.396 1.00 0.00 H new ATOM 0 HD22 LEU A 36 76.457 0.879 4.091 1.00 0.00 H new ATOM 0 HD23 LEU A 36 75.924 2.576 4.035 1.00 0.00 H new ATOM 514 N GLY A 37 72.442 -0.620 1.205 1.00 0.00 N ATOM 515 CA GLY A 37 71.898 -1.830 0.641 1.00 0.00 C ATOM 516 C GLY A 37 72.813 -2.503 -0.348 1.00 0.00 C ATOM 517 O GLY A 37 72.716 -2.290 -1.558 1.00 0.00 O ATOM 0 H GLY A 37 72.403 -0.574 2.223 1.00 0.00 H new ATOM 0 HA2 GLY A 37 71.674 -2.528 1.448 1.00 0.00 H new ATOM 0 HA3 GLY A 37 70.953 -1.598 0.149 1.00 0.00 H new