USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 212 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 155:sc= -4.3! USER MOD Set 1.2: A 18 CYS SG : rot -62:sc= -3.89! USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.09 K(o=-20,f=-22) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.0905 K(o=-20,f=-20) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -9.38! C(o=-20!,f=-22!) USER MOD Single : A 11 LYS NZ :NH3+ -155:sc= -0.0943 (180deg=-0.469) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -1.47 K(o=-1.5,f=-0.52) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.1 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 5.294 1.103 -3.652 1.00 0.00 N ATOM 103 CA LYS A 11 5.895 0.273 -2.616 1.00 0.00 C ATOM 104 C LYS A 11 5.078 -0.996 -2.393 1.00 0.00 C ATOM 105 O LYS A 11 3.848 -0.990 -2.458 1.00 0.00 O ATOM 106 CB LYS A 11 6.007 1.056 -1.306 1.00 0.00 C ATOM 107 CG LYS A 11 6.628 2.433 -1.472 1.00 0.00 C ATOM 108 CD LYS A 11 8.107 2.341 -1.806 1.00 0.00 C ATOM 109 CE LYS A 11 8.556 3.507 -2.673 1.00 0.00 C ATOM 110 NZ LYS A 11 7.923 3.473 -4.020 1.00 0.00 N ATOM 0 HA LYS A 11 6.893 -0.012 -2.948 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.013 1.165 -0.871 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.603 0.480 -0.598 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.109 2.974 -2.263 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.496 3.006 -0.554 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.689 2.326 -0.884 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.306 1.403 -2.324 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.306 4.445 -2.178 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.640 3.483 -2.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.525 3.980 -4.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.811 2.485 -4.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.990 3.930 -3.977 1.00 0.00 H new ATOM 124 N PRO A 12 5.774 -2.110 -2.123 1.00 0.00 N ATOM 125 CA PRO A 12 5.133 -3.406 -1.883 1.00 0.00 C ATOM 126 C PRO A 12 4.374 -3.442 -0.561 1.00 0.00 C ATOM 127 O PRO A 12 3.672 -4.408 -0.262 1.00 0.00 O ATOM 128 CB PRO A 12 6.310 -4.384 -1.851 1.00 0.00 C ATOM 129 CG PRO A 12 7.480 -3.555 -1.447 1.00 0.00 C ATOM 130 CD PRO A 12 7.242 -2.190 -2.030 1.00 0.00 C ATOM 0 HA PRO A 12 4.388 -3.639 -2.644 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.134 -5.193 -1.142 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.469 -4.844 -2.826 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.567 -3.506 -0.362 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.410 -3.983 -1.822 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.648 -1.404 -1.392 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.713 -2.083 -3.007 1.00 0.00 H new ATOM 138 N TYR A 13 4.520 -2.383 0.228 1.00 0.00 N ATOM 139 CA TYR A 13 3.849 -2.294 1.520 1.00 0.00 C ATOM 140 C TYR A 13 3.217 -0.919 1.712 1.00 0.00 C ATOM 141 O TYR A 13 3.899 0.051 2.045 1.00 0.00 O ATOM 142 CB TYR A 13 4.839 -2.575 2.652 1.00 0.00 C ATOM 143 CG TYR A 13 5.662 -3.826 2.439 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.168 -5.075 2.793 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.934 -3.758 1.884 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.916 -6.220 2.601 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.690 -4.898 1.688 1.00 0.00 C ATOM 148 CZ TYR A 13 7.177 -6.126 2.049 1.00 0.00 C ATOM 149 OH TYR A 13 7.925 -7.265 1.855 1.00 0.00 O ATOM 0 H TYR A 13 5.097 -1.574 -0.004 1.00 0.00 H new ATOM 0 HA TYR A 13 3.058 -3.044 1.543 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.510 -1.722 2.757 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.290 -2.666 3.589 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.182 -5.152 3.226 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.339 -2.798 1.601 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.516 -7.183 2.881 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.677 -4.828 1.255 1.00 0.00 H new ATOM 0 HH TYR A 13 8.788 -7.026 1.456 1.00 0.00 H new ATOM 159 N LYS A 14 1.907 -0.843 1.501 1.00 0.00 N ATOM 160 CA LYS A 14 1.179 0.411 1.652 1.00 0.00 C ATOM 161 C LYS A 14 0.060 0.270 2.678 1.00 0.00 C ATOM 162 O LYS A 14 -0.680 -0.714 2.673 1.00 0.00 O ATOM 163 CB LYS A 14 0.600 0.854 0.307 1.00 0.00 C ATOM 164 CG LYS A 14 -0.662 1.690 0.434 1.00 0.00 C ATOM 165 CD LYS A 14 -1.102 2.244 -0.911 1.00 0.00 C ATOM 166 CE LYS A 14 -2.614 2.393 -0.986 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.056 2.898 -2.315 1.00 0.00 N ATOM 0 H LYS A 14 1.328 -1.636 1.225 1.00 0.00 H new ATOM 0 HA LYS A 14 1.879 1.168 2.006 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.354 1.428 -0.232 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.382 -0.029 -0.294 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.461 1.082 0.857 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.486 2.512 1.127 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.631 3.213 -1.078 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.761 1.582 -1.707 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.084 1.430 -0.789 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.951 3.077 -0.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.092 2.986 -2.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.628 3.829 -2.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.757 2.232 -3.056 1.00 0.00 H new ATOM 181 N CYS A 15 -0.060 1.260 3.557 1.00 0.00 N ATOM 182 CA CYS A 15 -1.090 1.247 4.588 1.00 0.00 C ATOM 183 C CYS A 15 -2.469 1.012 3.978 1.00 0.00 C ATOM 184 O CYS A 15 -2.737 1.423 2.849 1.00 0.00 O ATOM 185 CB CYS A 15 -1.081 2.566 5.364 1.00 0.00 C ATOM 186 SG CYS A 15 -1.474 2.391 7.134 1.00 0.00 S ATOM 0 H CYS A 15 0.544 2.082 3.575 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.872 0.428 5.274 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.098 3.027 5.265 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.800 3.248 4.909 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.949 3.380 7.795 1.00 0.00 H new ATOM 191 N ASP A 16 -3.338 0.349 4.732 1.00 0.00 N ATOM 192 CA ASP A 16 -4.690 0.061 4.267 1.00 0.00 C ATOM 193 C ASP A 16 -5.707 0.961 4.961 1.00 0.00 C ATOM 194 O ASP A 16 -6.903 0.667 4.976 1.00 0.00 O ATOM 195 CB ASP A 16 -5.035 -1.408 4.518 1.00 0.00 C ATOM 196 CG ASP A 16 -4.507 -2.321 3.429 1.00 0.00 C ATOM 197 OD1 ASP A 16 -3.280 -2.320 3.198 1.00 0.00 O ATOM 198 OD2 ASP A 16 -5.320 -3.036 2.806 1.00 0.00 O ATOM 0 H ASP A 16 -3.131 0.001 5.668 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.730 0.258 3.196 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.622 -1.716 5.478 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.117 -1.517 4.587 1.00 0.00 H new ATOM 203 N VAL A 17 -5.225 2.058 5.535 1.00 0.00 N ATOM 204 CA VAL A 17 -6.092 3.002 6.230 1.00 0.00 C ATOM 205 C VAL A 17 -5.859 4.427 5.740 1.00 0.00 C ATOM 206 O VAL A 17 -6.802 5.200 5.573 1.00 0.00 O ATOM 207 CB VAL A 17 -5.868 2.952 7.753 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.403 2.697 8.070 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.348 4.240 8.404 1.00 0.00 C ATOM 0 H VAL A 17 -4.238 2.315 5.533 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.119 2.709 6.011 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.451 2.127 8.162 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.265 2.665 9.151 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.097 1.745 7.637 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.795 3.498 7.650 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.182 4.188 9.480 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.795 5.084 7.992 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.412 4.373 8.207 1.00 0.00 H new ATOM 219 N CYS A 18 -4.595 4.768 5.511 1.00 0.00 N ATOM 220 CA CYS A 18 -4.236 6.100 5.040 1.00 0.00 C ATOM 221 C CYS A 18 -3.575 6.031 3.666 1.00 0.00 C ATOM 222 O CYS A 18 -3.308 7.059 3.041 1.00 0.00 O ATOM 223 CB CYS A 18 -3.295 6.780 6.037 1.00 0.00 C ATOM 224 SG CYS A 18 -1.606 6.099 6.048 1.00 0.00 S ATOM 0 H CYS A 18 -3.802 4.140 5.644 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.151 6.687 4.955 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.245 7.844 5.805 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.718 6.691 7.038 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.644 4.849 6.402 1.00 0.00 H new ATOM 229 N HIS A 19 -3.314 4.814 3.202 1.00 0.00 N ATOM 230 CA HIS A 19 -2.685 4.610 1.901 1.00 0.00 C ATOM 231 C HIS A 19 -1.251 5.131 1.903 1.00 0.00 C ATOM 232 O HIS A 19 -0.849 5.878 1.011 1.00 0.00 O ATOM 233 CB HIS A 19 -3.492 5.308 0.806 1.00 0.00 C ATOM 234 CG HIS A 19 -4.932 4.898 0.769 1.00 0.00 C ATOM 235 ND1 HIS A 19 -5.660 4.811 -0.399 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.779 4.546 1.765 1.00 0.00 C ATOM 237 CE1 HIS A 19 -6.893 4.427 -0.119 1.00 0.00 C ATOM 238 NE2 HIS A 19 -6.991 4.259 1.187 1.00 0.00 N ATOM 0 H HIS A 19 -3.528 3.954 3.707 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.663 3.539 1.699 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.434 6.386 0.955 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.037 5.094 -0.161 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.545 4.500 2.818 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.686 4.276 -0.837 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.831 3.964 1.685 1.00 0.00 H new ATOM 246 N LYS A 20 -0.484 4.733 2.913 1.00 0.00 N ATOM 247 CA LYS A 20 0.905 5.159 3.032 1.00 0.00 C ATOM 248 C LYS A 20 1.852 4.077 2.521 1.00 0.00 C ATOM 249 O LYS A 20 2.042 3.049 3.171 1.00 0.00 O ATOM 250 CB LYS A 20 1.235 5.493 4.488 1.00 0.00 C ATOM 251 CG LYS A 20 0.997 6.950 4.847 1.00 0.00 C ATOM 252 CD LYS A 20 2.168 7.825 4.431 1.00 0.00 C ATOM 253 CE LYS A 20 3.357 7.643 5.361 1.00 0.00 C ATOM 254 NZ LYS A 20 4.431 8.639 5.089 1.00 0.00 N ATOM 0 H LYS A 20 -0.801 4.116 3.661 1.00 0.00 H new ATOM 0 HA LYS A 20 1.038 6.052 2.421 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.632 4.863 5.142 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.279 5.246 4.681 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.088 7.302 4.360 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.838 7.040 5.922 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.462 7.580 3.410 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.861 8.871 4.432 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.027 7.738 6.395 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.758 6.636 5.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.224 8.482 5.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.764 8.532 4.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.056 9.600 5.224 1.00 0.00 H new ATOM 268 N SER A 21 2.443 4.316 1.355 1.00 0.00 N ATOM 269 CA SER A 21 3.368 3.361 0.757 1.00 0.00 C ATOM 270 C SER A 21 4.628 3.220 1.605 1.00 0.00 C ATOM 271 O SER A 21 5.039 4.158 2.288 1.00 0.00 O ATOM 272 CB SER A 21 3.740 3.799 -0.661 1.00 0.00 C ATOM 273 OG SER A 21 4.466 5.017 -0.644 1.00 0.00 O ATOM 0 H SER A 21 2.298 5.163 0.806 1.00 0.00 H new ATOM 0 HA SER A 21 2.872 2.392 0.712 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.337 3.023 -1.140 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.835 3.919 -1.257 1.00 0.00 H new ATOM 0 HG SER A 21 4.694 5.275 -1.562 1.00 0.00 H new ATOM 279 N PHE A 22 5.236 2.039 1.558 1.00 0.00 N ATOM 280 CA PHE A 22 6.449 1.773 2.322 1.00 0.00 C ATOM 281 C PHE A 22 7.322 0.741 1.615 1.00 0.00 C ATOM 282 O PHE A 22 6.942 -0.422 1.481 1.00 0.00 O ATOM 283 CB PHE A 22 6.094 1.281 3.727 1.00 0.00 C ATOM 284 CG PHE A 22 5.384 2.309 4.560 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.099 3.257 5.273 1.00 0.00 C ATOM 286 CD2 PHE A 22 4.000 2.326 4.631 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.449 4.204 6.041 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.344 3.271 5.397 1.00 0.00 C ATOM 289 CZ PHE A 22 4.069 4.211 6.104 1.00 0.00 C ATOM 0 H PHE A 22 4.908 1.251 0.999 1.00 0.00 H new ATOM 0 HA PHE A 22 7.010 2.704 2.401 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.465 0.394 3.645 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.007 0.978 4.239 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.178 3.256 5.228 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.428 1.593 4.082 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.019 4.938 6.591 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.265 3.275 5.443 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.558 4.949 6.704 1.00 0.00 H new ATOM 299 N ARG A 23 8.494 1.176 1.164 1.00 0.00 N ATOM 300 CA ARG A 23 9.422 0.291 0.469 1.00 0.00 C ATOM 301 C ARG A 23 9.691 -0.967 1.289 1.00 0.00 C ATOM 302 O ARG A 23 9.982 -2.029 0.739 1.00 0.00 O ATOM 303 CB ARG A 23 10.737 1.019 0.183 1.00 0.00 C ATOM 304 CG ARG A 23 11.820 0.117 -0.387 1.00 0.00 C ATOM 305 CD ARG A 23 12.734 0.876 -1.336 1.00 0.00 C ATOM 306 NE ARG A 23 13.366 -0.008 -2.312 1.00 0.00 N ATOM 307 CZ ARG A 23 13.807 0.401 -3.496 1.00 0.00 C ATOM 308 NH1 ARG A 23 13.686 1.673 -3.850 1.00 0.00 N ATOM 309 NH2 ARG A 23 14.371 -0.464 -4.330 1.00 0.00 N ATOM 0 H ARG A 23 8.824 2.136 1.267 1.00 0.00 H new ATOM 0 HA ARG A 23 8.966 -0.004 -0.476 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.547 1.832 -0.517 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.101 1.471 1.106 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.409 -0.306 0.427 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.359 -0.718 -0.914 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.159 1.641 -1.858 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.504 1.392 -0.762 1.00 0.00 H new ATOM 0 HE ARG A 23 13.475 -0.993 -2.071 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.253 2.341 -3.212 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.026 1.984 -4.760 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.466 -1.443 -4.062 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.709 -0.149 -5.239 1.00 0.00 H new ATOM 323 N TYR A 24 9.594 -0.839 2.608 1.00 0.00 N ATOM 324 CA TYR A 24 9.831 -1.964 3.504 1.00 0.00 C ATOM 325 C TYR A 24 8.566 -2.317 4.281 1.00 0.00 C ATOM 326 O TYR A 24 7.800 -1.438 4.676 1.00 0.00 O ATOM 327 CB TYR A 24 10.965 -1.638 4.477 1.00 0.00 C ATOM 328 CG TYR A 24 12.324 -1.560 3.818 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.605 -0.579 2.875 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.327 -2.467 4.139 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.845 -0.504 2.270 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.570 -2.399 3.540 1.00 0.00 C ATOM 333 CZ TYR A 24 14.824 -1.416 2.606 1.00 0.00 C ATOM 334 OH TYR A 24 16.060 -1.344 2.006 1.00 0.00 O ATOM 0 H TYR A 24 9.353 0.033 3.080 1.00 0.00 H new ATOM 0 HA TYR A 24 10.116 -2.824 2.898 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.752 -0.687 4.965 1.00 0.00 H new ATOM 0 HB3 TYR A 24 10.992 -2.398 5.258 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.841 0.137 2.610 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.131 -3.238 4.869 1.00 0.00 H new ATOM 0 HE1 TYR A 24 14.047 0.264 1.538 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.339 -3.111 3.801 1.00 0.00 H new ATOM 0 HH TYR A 24 16.635 -2.057 2.354 1.00 0.00 H new ATOM 344 N GLY A 25 8.353 -3.611 4.497 1.00 0.00 N ATOM 345 CA GLY A 25 7.181 -4.059 5.226 1.00 0.00 C ATOM 346 C GLY A 25 7.188 -3.603 6.671 1.00 0.00 C ATOM 347 O GLY A 25 6.156 -3.198 7.206 1.00 0.00 O ATOM 0 H GLY A 25 8.971 -4.358 4.180 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.285 -3.682 4.734 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.130 -5.147 5.192 1.00 0.00 H new ATOM 351 N SER A 26 8.353 -3.670 7.306 1.00 0.00 N ATOM 352 CA SER A 26 8.489 -3.265 8.701 1.00 0.00 C ATOM 353 C SER A 26 8.097 -1.802 8.882 1.00 0.00 C ATOM 354 O SER A 26 7.393 -1.449 9.829 1.00 0.00 O ATOM 355 CB SER A 26 9.925 -3.483 9.180 1.00 0.00 C ATOM 356 OG SER A 26 10.175 -4.854 9.434 1.00 0.00 O ATOM 0 H SER A 26 9.217 -4.001 6.877 1.00 0.00 H new ATOM 0 HA SER A 26 7.817 -3.880 9.299 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.623 -3.116 8.427 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.101 -2.904 10.086 1.00 0.00 H new ATOM 0 HG SER A 26 11.100 -4.967 9.737 1.00 0.00 H new ATOM 362 N SER A 27 8.557 -0.954 7.967 1.00 0.00 N ATOM 363 CA SER A 27 8.259 0.472 8.027 1.00 0.00 C ATOM 364 C SER A 27 6.754 0.708 8.121 1.00 0.00 C ATOM 365 O SER A 27 6.285 1.470 8.968 1.00 0.00 O ATOM 366 CB SER A 27 8.823 1.185 6.797 1.00 0.00 C ATOM 367 OG SER A 27 10.222 0.987 6.690 1.00 0.00 O ATOM 0 H SER A 27 9.138 -1.230 7.175 1.00 0.00 H new ATOM 0 HA SER A 27 8.730 0.880 8.921 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.330 0.813 5.899 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.607 2.252 6.860 1.00 0.00 H new ATOM 0 HG SER A 27 10.558 1.451 5.895 1.00 0.00 H new ATOM 373 N LEU A 28 6.003 0.050 7.245 1.00 0.00 N ATOM 374 CA LEU A 28 4.550 0.188 7.228 1.00 0.00 C ATOM 375 C LEU A 28 3.966 -0.030 8.620 1.00 0.00 C ATOM 376 O LEU A 28 3.344 0.867 9.192 1.00 0.00 O ATOM 377 CB LEU A 28 3.936 -0.809 6.243 1.00 0.00 C ATOM 378 CG LEU A 28 2.424 -1.011 6.349 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.689 0.284 6.038 1.00 0.00 C ATOM 380 CD2 LEU A 28 1.968 -2.122 5.414 1.00 0.00 C ATOM 0 H LEU A 28 6.375 -0.584 6.538 1.00 0.00 H new ATOM 0 HA LEU A 28 4.309 1.202 6.908 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.168 -0.479 5.230 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.422 -1.774 6.383 1.00 0.00 H new ATOM 0 HG LEU A 28 2.187 -1.303 7.372 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.614 0.121 6.118 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.993 1.054 6.747 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.932 0.606 5.026 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.889 -2.252 5.502 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.219 -1.859 4.386 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.469 -3.052 5.683 1.00 0.00 H new ATOM 392 N THR A 29 4.172 -1.226 9.162 1.00 0.00 N ATOM 393 CA THR A 29 3.666 -1.561 10.488 1.00 0.00 C ATOM 394 C THR A 29 4.075 -0.510 11.514 1.00 0.00 C ATOM 395 O THR A 29 3.229 0.064 12.200 1.00 0.00 O ATOM 396 CB THR A 29 4.176 -2.939 10.951 1.00 0.00 C ATOM 397 OG1 THR A 29 3.733 -3.955 10.044 1.00 0.00 O ATOM 398 CG2 THR A 29 3.681 -3.255 12.354 1.00 0.00 C ATOM 0 H THR A 29 4.685 -1.979 8.704 1.00 0.00 H new ATOM 0 HA THR A 29 2.579 -1.589 10.414 1.00 0.00 H new ATOM 0 HB THR A 29 5.266 -2.913 10.964 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.063 -4.828 10.344 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.054 -4.233 12.660 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.043 -2.496 13.047 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.591 -3.263 12.362 1.00 0.00 H new ATOM 406 N VAL A 30 5.376 -0.261 11.614 1.00 0.00 N ATOM 407 CA VAL A 30 5.897 0.723 12.555 1.00 0.00 C ATOM 408 C VAL A 30 5.179 2.059 12.406 1.00 0.00 C ATOM 409 O VAL A 30 5.221 2.903 13.302 1.00 0.00 O ATOM 410 CB VAL A 30 7.409 0.941 12.361 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.919 2.018 13.305 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.166 -0.363 12.568 1.00 0.00 C ATOM 0 H VAL A 30 6.090 -0.728 11.054 1.00 0.00 H new ATOM 0 HA VAL A 30 5.720 0.328 13.555 1.00 0.00 H new ATOM 0 HB VAL A 30 7.582 1.277 11.338 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.989 2.158 13.153 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.399 2.954 13.104 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.735 1.715 14.336 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.233 -0.191 12.427 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.988 -0.730 13.579 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.820 -1.103 11.847 1.00 0.00 H new ATOM 422 N HIS A 31 4.519 2.246 11.267 1.00 0.00 N ATOM 423 CA HIS A 31 3.789 3.481 11.001 1.00 0.00 C ATOM 424 C HIS A 31 2.324 3.344 11.403 1.00 0.00 C ATOM 425 O HIS A 31 1.743 4.259 11.985 1.00 0.00 O ATOM 426 CB HIS A 31 3.892 3.849 9.520 1.00 0.00 C ATOM 427 CG HIS A 31 2.688 4.571 8.998 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.647 5.939 8.826 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.478 4.108 8.607 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.463 6.286 8.354 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.735 5.193 8.211 1.00 0.00 N ATOM 0 H HIS A 31 4.475 1.559 10.514 1.00 0.00 H new ATOM 0 HA HIS A 31 4.238 4.275 11.598 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.773 4.473 9.369 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.041 2.940 8.938 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.156 3.077 8.606 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.144 7.292 8.124 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.223 5.160 7.863 1.00 0.00 H new ATOM 439 N GLN A 32 1.733 2.196 11.087 1.00 0.00 N ATOM 440 CA GLN A 32 0.336 1.941 11.414 1.00 0.00 C ATOM 441 C GLN A 32 0.078 2.149 12.903 1.00 0.00 C ATOM 442 O GLN A 32 -1.070 2.219 13.340 1.00 0.00 O ATOM 443 CB GLN A 32 -0.053 0.517 11.011 1.00 0.00 C ATOM 444 CG GLN A 32 0.232 0.199 9.552 1.00 0.00 C ATOM 445 CD GLN A 32 -0.472 -1.059 9.082 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.006 -2.172 9.303 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.616 -0.888 8.429 1.00 0.00 N ATOM 0 H GLN A 32 2.200 1.428 10.605 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.276 2.649 10.856 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.487 -0.190 11.641 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.115 0.371 11.205 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.081 1.039 8.933 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.307 0.083 9.412 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.976 0.053 8.268 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.135 -1.698 8.089 1.00 0.00 H new ATOM 456 N ARG A 33 1.155 2.247 13.676 1.00 0.00 N ATOM 457 CA ARG A 33 1.045 2.446 15.116 1.00 0.00 C ATOM 458 C ARG A 33 0.072 3.576 15.437 1.00 0.00 C ATOM 459 O ARG A 33 -0.696 3.494 16.396 1.00 0.00 O ATOM 460 CB ARG A 33 2.418 2.755 15.716 1.00 0.00 C ATOM 461 CG ARG A 33 3.418 1.621 15.565 1.00 0.00 C ATOM 462 CD ARG A 33 4.546 1.733 16.579 1.00 0.00 C ATOM 463 NE ARG A 33 5.594 2.647 16.132 1.00 0.00 N ATOM 464 CZ ARG A 33 5.572 3.957 16.356 1.00 0.00 C ATOM 465 NH1 ARG A 33 4.560 4.502 17.017 1.00 0.00 N ATOM 466 NH2 ARG A 33 6.563 4.723 15.919 1.00 0.00 N ATOM 0 H ARG A 33 2.113 2.192 13.329 1.00 0.00 H new ATOM 0 HA ARG A 33 0.662 1.525 15.556 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.820 3.649 15.239 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.299 2.985 16.775 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.908 0.666 15.691 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.832 1.631 14.557 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.145 2.080 17.531 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.975 0.747 16.754 1.00 0.00 H new ATOM 0 HE ARG A 33 6.386 2.259 15.620 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.797 3.916 17.355 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.545 5.507 17.188 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.343 4.307 15.410 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.545 5.728 16.092 1.00 0.00 H new ATOM 480 N ILE A 34 0.111 4.630 14.628 1.00 0.00 N ATOM 481 CA ILE A 34 -0.768 5.776 14.826 1.00 0.00 C ATOM 482 C ILE A 34 -2.222 5.409 14.550 1.00 0.00 C ATOM 483 O ILE A 34 -3.143 6.045 15.063 1.00 0.00 O ATOM 484 CB ILE A 34 -0.367 6.956 13.920 1.00 0.00 C ATOM 485 CG1 ILE A 34 -1.015 6.811 12.541 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.147 7.036 13.793 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.448 5.672 11.724 1.00 0.00 C ATOM 0 H ILE A 34 0.741 4.714 13.830 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.664 6.077 15.869 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.723 7.881 14.374 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.087 6.659 12.666 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.888 7.742 11.989 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.414 7.875 13.150 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.588 7.180 14.779 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.525 6.111 13.358 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.954 5.629 10.760 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.619 5.832 11.567 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.599 4.732 12.255 1.00 0.00 H new ATOM 499 N HIS A 35 -2.421 4.376 13.737 1.00 0.00 N ATOM 500 CA HIS A 35 -3.764 3.921 13.394 1.00 0.00 C ATOM 501 C HIS A 35 -4.325 3.013 14.484 1.00 0.00 C ATOM 502 O HIS A 35 -5.531 2.774 14.549 1.00 0.00 O ATOM 503 CB HIS A 35 -3.748 3.181 12.056 1.00 0.00 C ATOM 504 CG HIS A 35 -3.398 4.056 10.892 1.00 0.00 C ATOM 505 ND1 HIS A 35 -3.983 5.285 10.671 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.516 3.874 9.882 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.477 5.820 9.575 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.584 4.984 9.077 1.00 0.00 N ATOM 0 H HIS A 35 -1.670 3.839 13.304 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.407 4.797 13.309 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.032 2.361 12.112 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.728 2.737 11.884 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.877 3.015 9.736 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.747 6.778 9.157 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.034 5.138 8.232 1.00 0.00 H new ATOM 516 N THR A 36 -3.441 2.509 15.341 1.00 0.00 N ATOM 517 CA THR A 36 -3.848 1.626 16.427 1.00 0.00 C ATOM 518 C THR A 36 -3.567 2.259 17.784 1.00 0.00 C ATOM 519 O THR A 36 -2.450 2.697 18.057 1.00 0.00 O ATOM 520 CB THR A 36 -3.125 0.268 16.347 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.557 -0.580 17.417 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.617 0.453 16.417 1.00 0.00 C ATOM 0 H THR A 36 -2.439 2.698 15.303 1.00 0.00 H new ATOM 0 HA THR A 36 -4.921 1.465 16.319 1.00 0.00 H new ATOM 0 HB THR A 36 -3.374 -0.196 15.393 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.094 -1.442 17.358 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.128 -0.519 16.359 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.288 1.075 15.585 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.353 0.936 17.358 1.00 0.00 H new