USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 193 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 30:sc= 0.372 USER MOD Set 1.2: A 18 CYS SG : rot -28:sc= -1.58 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.25 K(o=-1.5,f=-2.8) USER MOD Set 2.1: A 11 ASN : amide:sc= -1.73 X(o=-1.7,f=-1.6) USER MOD Set 2.2: A 21 SER OG : rot -179:sc= 0.0163 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 127:sc= -0.0597 (180deg=-0.461) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.00502 X(o=-0.005,f=-0.005) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.59 K(o=-1.6,f=-0.077) USER MOD ----------------------------------------------------------------- ATOM 99 N ASN A 11 -1.797 20.378 -0.603 1.00 0.00 N ATOM 100 CA ASN A 11 -0.389 20.142 -0.306 1.00 0.00 C ATOM 101 C ASN A 11 0.436 20.089 -1.589 1.00 0.00 C ATOM 102 O ASN A 11 0.037 19.490 -2.588 1.00 0.00 O ATOM 103 CB ASN A 11 -0.223 18.836 0.474 1.00 0.00 C ATOM 104 CG ASN A 11 -1.209 17.771 0.036 1.00 0.00 C ATOM 105 OD1 ASN A 11 -2.256 17.585 0.657 1.00 0.00 O ATOM 106 ND2 ASN A 11 -0.878 17.065 -1.039 1.00 0.00 N ATOM 0 HA ASN A 11 -0.028 20.970 0.304 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.793 18.463 0.341 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.354 19.033 1.538 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.502 16.334 -1.381 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.000 17.254 -1.522 1.00 0.00 H new ATOM 113 N PRO A 12 1.613 20.729 -1.562 1.00 0.00 N ATOM 114 CA PRO A 12 2.520 20.769 -2.713 1.00 0.00 C ATOM 115 C PRO A 12 3.153 19.412 -2.999 1.00 0.00 C ATOM 116 O PRO A 12 3.634 19.161 -4.105 1.00 0.00 O ATOM 117 CB PRO A 12 3.588 21.780 -2.289 1.00 0.00 C ATOM 118 CG PRO A 12 3.576 21.741 -0.800 1.00 0.00 C ATOM 119 CD PRO A 12 2.152 21.464 -0.404 1.00 0.00 C ATOM 0 HA PRO A 12 2.000 21.039 -3.632 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.567 21.511 -2.684 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.358 22.778 -2.661 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.243 20.965 -0.425 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.920 22.687 -0.382 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.097 20.872 0.509 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.599 22.385 -0.220 1.00 0.00 H new ATOM 127 N TYR A 13 3.151 18.540 -1.997 1.00 0.00 N ATOM 128 CA TYR A 13 3.727 17.209 -2.141 1.00 0.00 C ATOM 129 C TYR A 13 2.838 16.156 -1.485 1.00 0.00 C ATOM 130 O TYR A 13 2.466 16.280 -0.318 1.00 0.00 O ATOM 131 CB TYR A 13 5.126 17.167 -1.524 1.00 0.00 C ATOM 132 CG TYR A 13 5.953 18.399 -1.814 1.00 0.00 C ATOM 133 CD1 TYR A 13 6.701 18.499 -2.981 1.00 0.00 C ATOM 134 CD2 TYR A 13 5.987 19.463 -0.922 1.00 0.00 C ATOM 135 CE1 TYR A 13 7.459 19.622 -3.250 1.00 0.00 C ATOM 136 CE2 TYR A 13 6.740 20.591 -1.183 1.00 0.00 C ATOM 137 CZ TYR A 13 7.475 20.666 -2.349 1.00 0.00 C ATOM 138 OH TYR A 13 8.227 21.787 -2.614 1.00 0.00 O ATOM 0 H TYR A 13 2.757 18.731 -1.076 1.00 0.00 H new ATOM 0 HA TYR A 13 3.799 16.985 -3.205 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.034 17.047 -0.445 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.653 16.289 -1.899 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.689 17.684 -3.690 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.414 19.407 -0.008 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.036 19.682 -4.161 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.754 21.410 -0.479 1.00 0.00 H new ATOM 0 HH TYR A 13 8.128 22.429 -1.880 1.00 0.00 H new ATOM 148 N LYS A 14 2.502 15.119 -2.245 1.00 0.00 N ATOM 149 CA LYS A 14 1.659 14.042 -1.740 1.00 0.00 C ATOM 150 C LYS A 14 2.291 12.682 -2.016 1.00 0.00 C ATOM 151 O LYS A 14 2.614 12.356 -3.159 1.00 0.00 O ATOM 152 CB LYS A 14 0.270 14.111 -2.381 1.00 0.00 C ATOM 153 CG LYS A 14 -0.788 13.328 -1.624 1.00 0.00 C ATOM 154 CD LYS A 14 -0.615 11.830 -1.812 1.00 0.00 C ATOM 155 CE LYS A 14 -1.833 11.062 -1.320 1.00 0.00 C ATOM 156 NZ LYS A 14 -3.052 11.391 -2.110 1.00 0.00 N ATOM 0 H LYS A 14 2.801 15.002 -3.213 1.00 0.00 H new ATOM 0 HA LYS A 14 1.561 14.165 -0.661 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.039 15.154 -2.447 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.330 13.732 -3.401 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.732 13.571 -0.563 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.778 13.627 -1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.447 11.612 -2.867 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.271 11.494 -1.272 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.637 9.992 -1.383 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.008 11.293 -0.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.486 10.513 -2.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.732 11.896 -1.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.791 11.994 -2.916 1.00 0.00 H new ATOM 170 N CYS A 15 2.463 11.890 -0.963 1.00 0.00 N ATOM 171 CA CYS A 15 3.055 10.564 -1.091 1.00 0.00 C ATOM 172 C CYS A 15 2.257 9.704 -2.067 1.00 0.00 C ATOM 173 O CYS A 15 1.055 9.503 -1.895 1.00 0.00 O ATOM 174 CB CYS A 15 3.120 9.877 0.275 1.00 0.00 C ATOM 175 SG CYS A 15 3.886 8.225 0.241 1.00 0.00 S ATOM 0 H CYS A 15 2.200 12.144 -0.011 1.00 0.00 H new ATOM 0 HA CYS A 15 4.066 10.681 -1.480 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.680 10.511 0.962 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.109 9.789 0.674 1.00 0.00 H new ATOM 0 HG CYS A 15 4.766 8.175 -0.714 1.00 0.00 H new ATOM 180 N SER A 16 2.936 9.199 -3.093 1.00 0.00 N ATOM 181 CA SER A 16 2.290 8.364 -4.099 1.00 0.00 C ATOM 182 C SER A 16 1.983 6.979 -3.539 1.00 0.00 C ATOM 183 O SER A 16 1.030 6.325 -3.962 1.00 0.00 O ATOM 184 CB SER A 16 3.181 8.240 -5.337 1.00 0.00 C ATOM 185 OG SER A 16 2.944 9.303 -6.244 1.00 0.00 O ATOM 0 H SER A 16 3.932 9.354 -3.249 1.00 0.00 H new ATOM 0 HA SER A 16 1.351 8.839 -4.382 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.229 8.241 -5.036 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.992 7.287 -5.831 1.00 0.00 H new ATOM 0 HG SER A 16 3.526 9.202 -7.026 1.00 0.00 H new ATOM 191 N GLN A 17 2.797 6.538 -2.586 1.00 0.00 N ATOM 192 CA GLN A 17 2.613 5.231 -1.968 1.00 0.00 C ATOM 193 C GLN A 17 1.304 5.177 -1.188 1.00 0.00 C ATOM 194 O GLN A 17 0.430 4.360 -1.477 1.00 0.00 O ATOM 195 CB GLN A 17 3.787 4.911 -1.040 1.00 0.00 C ATOM 196 CG GLN A 17 5.147 5.127 -1.684 1.00 0.00 C ATOM 197 CD GLN A 17 5.386 4.207 -2.866 1.00 0.00 C ATOM 198 OE1 GLN A 17 5.573 4.663 -3.994 1.00 0.00 O ATOM 199 NE2 GLN A 17 5.381 2.903 -2.612 1.00 0.00 N ATOM 0 H GLN A 17 3.591 7.067 -2.225 1.00 0.00 H new ATOM 0 HA GLN A 17 2.573 4.485 -2.762 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.714 5.532 -0.148 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.709 3.874 -0.714 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.229 6.163 -2.013 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.927 4.966 -0.940 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.222 2.569 -1.661 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.536 2.236 -3.368 1.00 0.00 H new ATOM 208 N CYS A 18 1.175 6.052 -0.196 1.00 0.00 N ATOM 209 CA CYS A 18 -0.026 6.104 0.627 1.00 0.00 C ATOM 210 C CYS A 18 -0.716 7.459 0.498 1.00 0.00 C ATOM 211 O CYS A 18 -0.298 8.306 -0.291 1.00 0.00 O ATOM 212 CB CYS A 18 0.322 5.835 2.093 1.00 0.00 C ATOM 213 SG CYS A 18 1.579 6.961 2.778 1.00 0.00 S ATOM 0 H CYS A 18 1.889 6.735 0.057 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.710 5.332 0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.586 5.914 2.691 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.678 4.809 2.188 1.00 0.00 H new ATOM 0 HG CYS A 18 2.363 7.369 1.824 1.00 0.00 H new ATOM 218 N GLU A 19 -1.774 7.656 1.279 1.00 0.00 N ATOM 219 CA GLU A 19 -2.521 8.908 1.251 1.00 0.00 C ATOM 220 C GLU A 19 -1.861 9.956 2.142 1.00 0.00 C ATOM 221 O GLU A 19 -2.539 10.745 2.799 1.00 0.00 O ATOM 222 CB GLU A 19 -3.965 8.676 1.701 1.00 0.00 C ATOM 223 CG GLU A 19 -4.099 8.371 3.184 1.00 0.00 C ATOM 224 CD GLU A 19 -5.484 7.878 3.555 1.00 0.00 C ATOM 225 OE1 GLU A 19 -5.876 6.795 3.073 1.00 0.00 O ATOM 226 OE2 GLU A 19 -6.174 8.574 4.328 1.00 0.00 O ATOM 0 H GLU A 19 -2.133 6.965 1.938 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.522 9.278 0.226 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.557 9.561 1.466 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.387 7.849 1.129 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.362 7.618 3.464 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.871 9.269 3.758 1.00 0.00 H new ATOM 233 N LYS A 20 -0.532 9.956 2.160 1.00 0.00 N ATOM 234 CA LYS A 20 0.222 10.906 2.969 1.00 0.00 C ATOM 235 C LYS A 20 0.581 12.147 2.158 1.00 0.00 C ATOM 236 O LYS A 20 0.599 12.112 0.928 1.00 0.00 O ATOM 237 CB LYS A 20 1.495 10.250 3.508 1.00 0.00 C ATOM 238 CG LYS A 20 1.286 9.494 4.809 1.00 0.00 C ATOM 239 CD LYS A 20 1.504 10.391 6.016 1.00 0.00 C ATOM 240 CE LYS A 20 0.394 11.422 6.153 1.00 0.00 C ATOM 241 NZ LYS A 20 0.234 11.883 7.560 1.00 0.00 N ATOM 0 H LYS A 20 0.045 9.308 1.623 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.406 11.210 3.807 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.886 9.563 2.757 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.253 11.018 3.662 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.276 9.086 4.836 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.973 8.649 4.854 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.550 9.782 6.919 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.464 10.899 5.924 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.612 12.277 5.513 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.545 10.993 5.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.532 12.585 7.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.001 11.071 8.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.122 12.316 7.887 1.00 0.00 H new ATOM 255 N SER A 21 0.869 13.242 2.855 1.00 0.00 N ATOM 256 CA SER A 21 1.226 14.494 2.199 1.00 0.00 C ATOM 257 C SER A 21 2.073 15.367 3.120 1.00 0.00 C ATOM 258 O SER A 21 2.138 15.136 4.327 1.00 0.00 O ATOM 259 CB SER A 21 -0.035 15.251 1.778 1.00 0.00 C ATOM 260 OG SER A 21 -0.493 16.097 2.818 1.00 0.00 O ATOM 0 H SER A 21 0.862 13.287 3.874 1.00 0.00 H new ATOM 0 HA SER A 21 1.812 14.257 1.311 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.173 15.844 0.888 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.818 14.541 1.512 1.00 0.00 H new ATOM 0 HG SER A 21 -1.308 16.559 2.529 1.00 0.00 H new ATOM 266 N PHE A 22 2.722 16.371 2.540 1.00 0.00 N ATOM 267 CA PHE A 22 3.567 17.280 3.306 1.00 0.00 C ATOM 268 C PHE A 22 3.711 18.621 2.593 1.00 0.00 C ATOM 269 O PHE A 22 3.505 18.718 1.383 1.00 0.00 O ATOM 270 CB PHE A 22 4.947 16.659 3.531 1.00 0.00 C ATOM 271 CG PHE A 22 4.893 15.260 4.077 1.00 0.00 C ATOM 272 CD1 PHE A 22 4.581 14.192 3.252 1.00 0.00 C ATOM 273 CD2 PHE A 22 5.155 15.014 5.415 1.00 0.00 C ATOM 274 CE1 PHE A 22 4.530 12.904 3.752 1.00 0.00 C ATOM 275 CE2 PHE A 22 5.106 13.728 5.921 1.00 0.00 C ATOM 276 CZ PHE A 22 4.794 12.672 5.087 1.00 0.00 C ATOM 0 H PHE A 22 2.679 16.576 1.542 1.00 0.00 H new ATOM 0 HA PHE A 22 3.091 17.451 4.271 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.491 16.651 2.587 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.512 17.288 4.219 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.375 14.367 2.206 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.400 15.836 6.071 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.284 12.080 3.099 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.311 13.550 6.966 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.757 11.666 5.479 1.00 0.00 H new ATOM 286 N SER A 23 4.065 19.653 3.352 1.00 0.00 N ATOM 287 CA SER A 23 4.233 20.990 2.795 1.00 0.00 C ATOM 288 C SER A 23 5.624 21.157 2.192 1.00 0.00 C ATOM 289 O SER A 23 5.904 22.143 1.511 1.00 0.00 O ATOM 290 CB SER A 23 4.002 22.048 3.875 1.00 0.00 C ATOM 291 OG SER A 23 5.047 22.037 4.832 1.00 0.00 O ATOM 0 H SER A 23 4.241 19.589 4.355 1.00 0.00 H new ATOM 0 HA SER A 23 3.495 21.122 2.004 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.937 23.034 3.415 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.049 21.864 4.371 1.00 0.00 H new ATOM 0 HG SER A 23 4.877 22.723 5.510 1.00 0.00 H new ATOM 297 N GLY A 24 6.494 20.184 2.448 1.00 0.00 N ATOM 298 CA GLY A 24 7.846 20.242 1.924 1.00 0.00 C ATOM 299 C GLY A 24 8.184 19.043 1.060 1.00 0.00 C ATOM 300 O GLY A 24 7.680 17.943 1.285 1.00 0.00 O ATOM 0 H GLY A 24 6.286 19.357 3.008 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.967 21.154 1.339 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.552 20.299 2.753 1.00 0.00 H new ATOM 304 N LYS A 25 9.040 19.255 0.065 1.00 0.00 N ATOM 305 CA LYS A 25 9.445 18.185 -0.837 1.00 0.00 C ATOM 306 C LYS A 25 10.192 17.090 -0.082 1.00 0.00 C ATOM 307 O LYS A 25 9.644 16.018 0.180 1.00 0.00 O ATOM 308 CB LYS A 25 10.328 18.740 -1.957 1.00 0.00 C ATOM 309 CG LYS A 25 11.058 17.667 -2.745 1.00 0.00 C ATOM 310 CD LYS A 25 10.117 16.924 -3.679 1.00 0.00 C ATOM 311 CE LYS A 25 9.952 17.656 -5.002 1.00 0.00 C ATOM 312 NZ LYS A 25 11.080 17.379 -5.934 1.00 0.00 N ATOM 0 H LYS A 25 9.466 20.160 -0.136 1.00 0.00 H new ATOM 0 HA LYS A 25 8.545 17.752 -1.273 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.710 19.323 -2.640 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.060 19.424 -1.526 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.862 18.122 -3.323 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.522 16.961 -2.056 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.502 15.921 -3.863 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.144 16.810 -3.201 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.014 17.356 -5.468 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.888 18.728 -4.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.930 17.896 -6.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.973 17.688 -5.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.126 16.359 -6.130 1.00 0.00 H new ATOM 326 N LEU A 26 11.444 17.366 0.266 1.00 0.00 N ATOM 327 CA LEU A 26 12.266 16.405 0.993 1.00 0.00 C ATOM 328 C LEU A 26 11.409 15.543 1.915 1.00 0.00 C ATOM 329 O LEU A 26 11.328 14.327 1.746 1.00 0.00 O ATOM 330 CB LEU A 26 13.337 17.133 1.807 1.00 0.00 C ATOM 331 CG LEU A 26 14.540 16.292 2.237 1.00 0.00 C ATOM 332 CD1 LEU A 26 14.126 15.258 3.273 1.00 0.00 C ATOM 333 CD2 LEU A 26 15.177 15.617 1.032 1.00 0.00 C ATOM 0 H LEU A 26 11.912 18.248 0.056 1.00 0.00 H new ATOM 0 HA LEU A 26 12.751 15.755 0.265 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.700 17.977 1.220 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.868 17.544 2.701 1.00 0.00 H new ATOM 0 HG LEU A 26 15.278 16.954 2.690 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.995 14.669 3.567 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.717 15.763 4.148 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.369 14.600 2.847 1.00 0.00 H new ATOM 0 HD21 LEU A 26 16.031 15.023 1.357 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.446 14.968 0.550 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.511 16.376 0.324 1.00 0.00 H new ATOM 345 N ARG A 27 10.769 16.183 2.889 1.00 0.00 N ATOM 346 CA ARG A 27 9.918 15.475 3.837 1.00 0.00 C ATOM 347 C ARG A 27 9.232 14.286 3.169 1.00 0.00 C ATOM 348 O ARG A 27 9.208 13.182 3.715 1.00 0.00 O ATOM 349 CB ARG A 27 8.867 16.423 4.418 1.00 0.00 C ATOM 350 CG ARG A 27 8.060 15.815 5.553 1.00 0.00 C ATOM 351 CD ARG A 27 8.960 15.325 6.677 1.00 0.00 C ATOM 352 NE ARG A 27 8.242 15.212 7.944 1.00 0.00 N ATOM 353 CZ ARG A 27 8.749 14.635 9.027 1.00 0.00 C ATOM 354 NH1 ARG A 27 9.972 14.122 8.998 1.00 0.00 N ATOM 355 NH2 ARG A 27 8.034 14.571 10.143 1.00 0.00 N ATOM 0 H ARG A 27 10.824 17.190 3.042 1.00 0.00 H new ATOM 0 HA ARG A 27 10.548 15.103 4.645 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.363 17.325 4.778 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.187 16.729 3.623 1.00 0.00 H new ATOM 0 HG2 ARG A 27 7.361 16.556 5.942 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.465 14.984 5.173 1.00 0.00 H new ATOM 0 HD2 ARG A 27 9.378 14.355 6.410 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.798 16.012 6.795 1.00 0.00 H new ATOM 0 HE ARG A 27 7.299 15.598 8.000 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.525 14.170 8.142 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.359 13.679 9.831 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.094 14.965 10.170 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.425 14.127 10.974 1.00 0.00 H new ATOM 369 N LEU A 28 8.674 14.520 1.986 1.00 0.00 N ATOM 370 CA LEU A 28 7.987 13.469 1.244 1.00 0.00 C ATOM 371 C LEU A 28 8.946 12.338 0.886 1.00 0.00 C ATOM 372 O LEU A 28 8.795 11.209 1.355 1.00 0.00 O ATOM 373 CB LEU A 28 7.360 14.043 -0.029 1.00 0.00 C ATOM 374 CG LEU A 28 6.987 13.027 -1.109 1.00 0.00 C ATOM 375 CD1 LEU A 28 5.641 12.391 -0.801 1.00 0.00 C ATOM 376 CD2 LEU A 28 6.964 13.691 -2.479 1.00 0.00 C ATOM 0 H LEU A 28 8.684 15.428 1.521 1.00 0.00 H new ATOM 0 HA LEU A 28 7.200 13.065 1.880 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.462 14.594 0.249 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.056 14.763 -0.460 1.00 0.00 H new ATOM 0 HG LEU A 28 7.743 12.242 -1.120 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.392 11.671 -1.580 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.691 11.882 0.161 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.874 13.164 -0.763 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.697 12.954 -3.236 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.229 14.496 -2.481 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.950 14.099 -2.702 1.00 0.00 H new ATOM 388 N LEU A 29 9.935 12.649 0.055 1.00 0.00 N ATOM 389 CA LEU A 29 10.922 11.659 -0.364 1.00 0.00 C ATOM 390 C LEU A 29 11.346 10.783 0.810 1.00 0.00 C ATOM 391 O LEU A 29 11.111 9.575 0.814 1.00 0.00 O ATOM 392 CB LEU A 29 12.145 12.353 -0.966 1.00 0.00 C ATOM 393 CG LEU A 29 11.942 13.003 -2.335 1.00 0.00 C ATOM 394 CD1 LEU A 29 10.898 12.241 -3.138 1.00 0.00 C ATOM 395 CD2 LEU A 29 11.537 14.461 -2.179 1.00 0.00 C ATOM 0 H LEU A 29 10.075 13.578 -0.342 1.00 0.00 H new ATOM 0 HA LEU A 29 10.464 11.023 -1.121 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.483 13.120 -0.269 1.00 0.00 H new ATOM 0 HB3 LEU A 29 12.949 11.621 -1.049 1.00 0.00 H new ATOM 0 HG LEU A 29 12.887 12.965 -2.877 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.767 12.718 -4.109 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.228 11.212 -3.281 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.950 12.246 -2.600 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.397 14.907 -3.164 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.605 14.522 -1.617 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.319 15.001 -1.644 1.00 0.00 H new ATOM 407 N VAL A 30 11.973 11.401 1.807 1.00 0.00 N ATOM 408 CA VAL A 30 12.428 10.678 2.988 1.00 0.00 C ATOM 409 C VAL A 30 11.325 9.785 3.545 1.00 0.00 C ATOM 410 O VAL A 30 11.589 8.687 4.036 1.00 0.00 O ATOM 411 CB VAL A 30 12.895 11.645 4.092 1.00 0.00 C ATOM 412 CG1 VAL A 30 11.849 12.721 4.338 1.00 0.00 C ATOM 413 CG2 VAL A 30 13.200 10.883 5.373 1.00 0.00 C ATOM 0 H VAL A 30 12.177 12.400 1.820 1.00 0.00 H new ATOM 0 HA VAL A 30 13.270 10.060 2.676 1.00 0.00 H new ATOM 0 HB VAL A 30 13.811 12.133 3.759 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.197 13.394 5.121 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.685 13.286 3.420 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.914 12.255 4.649 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.529 11.582 6.142 1.00 0.00 H new ATOM 0 HG22 VAL A 30 12.302 10.366 5.712 1.00 0.00 H new ATOM 0 HG23 VAL A 30 13.988 10.154 5.184 1.00 0.00 H new ATOM 423 N HIS A 31 10.086 10.262 3.463 1.00 0.00 N ATOM 424 CA HIS A 31 8.942 9.505 3.957 1.00 0.00 C ATOM 425 C HIS A 31 8.587 8.370 3.002 1.00 0.00 C ATOM 426 O HIS A 31 8.117 7.315 3.425 1.00 0.00 O ATOM 427 CB HIS A 31 7.736 10.427 4.143 1.00 0.00 C ATOM 428 CG HIS A 31 6.425 9.704 4.153 1.00 0.00 C ATOM 429 ND1 HIS A 31 5.837 9.226 5.305 1.00 0.00 N ATOM 430 CD2 HIS A 31 5.585 9.379 3.142 1.00 0.00 C ATOM 431 CE1 HIS A 31 4.694 8.637 5.003 1.00 0.00 C ATOM 432 NE2 HIS A 31 4.518 8.717 3.696 1.00 0.00 N ATOM 0 H HIS A 31 9.850 11.168 3.059 1.00 0.00 H new ATOM 0 HA HIS A 31 9.212 9.073 4.921 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.848 10.973 5.080 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.728 11.166 3.342 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.728 9.600 2.094 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.019 8.170 5.705 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.719 8.347 3.182 1.00 0.00 H new ATOM 440 N GLN A 32 8.814 8.596 1.712 1.00 0.00 N ATOM 441 CA GLN A 32 8.516 7.593 0.697 1.00 0.00 C ATOM 442 C GLN A 32 9.469 6.407 0.807 1.00 0.00 C ATOM 443 O GLN A 32 9.179 5.318 0.313 1.00 0.00 O ATOM 444 CB GLN A 32 8.608 8.208 -0.701 1.00 0.00 C ATOM 445 CG GLN A 32 7.656 9.373 -0.917 1.00 0.00 C ATOM 446 CD GLN A 32 7.274 9.552 -2.373 1.00 0.00 C ATOM 447 OE1 GLN A 32 6.467 8.793 -2.913 1.00 0.00 O ATOM 448 NE2 GLN A 32 7.852 10.558 -3.018 1.00 0.00 N ATOM 0 H GLN A 32 9.203 9.465 1.345 1.00 0.00 H new ATOM 0 HA GLN A 32 7.500 7.236 0.863 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.629 8.548 -0.873 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.399 7.437 -1.443 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.754 9.215 -0.326 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.120 10.289 -0.552 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.515 11.162 -2.532 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.633 10.727 -4.000 1.00 0.00 H new ATOM 457 N ARG A 33 10.606 6.627 1.459 1.00 0.00 N ATOM 458 CA ARG A 33 11.602 5.577 1.633 1.00 0.00 C ATOM 459 C ARG A 33 11.073 4.470 2.540 1.00 0.00 C ATOM 460 O ARG A 33 11.415 3.300 2.373 1.00 0.00 O ATOM 461 CB ARG A 33 12.890 6.159 2.219 1.00 0.00 C ATOM 462 CG ARG A 33 12.912 6.182 3.739 1.00 0.00 C ATOM 463 CD ARG A 33 13.972 7.136 4.266 1.00 0.00 C ATOM 464 NE ARG A 33 15.323 6.693 3.930 1.00 0.00 N ATOM 465 CZ ARG A 33 16.405 7.050 4.614 1.00 0.00 C ATOM 466 NH1 ARG A 33 16.295 7.850 5.665 1.00 0.00 N ATOM 467 NH2 ARG A 33 17.599 6.605 4.246 1.00 0.00 N ATOM 0 H ARG A 33 10.860 7.523 1.875 1.00 0.00 H new ATOM 0 HA ARG A 33 11.817 5.149 0.654 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.738 5.576 1.861 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.022 7.175 1.847 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.933 6.481 4.114 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.105 5.178 4.116 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.803 8.130 3.852 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.877 7.221 5.349 1.00 0.00 H new ATOM 0 HE ARG A 33 15.442 6.076 3.127 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.378 8.193 5.951 1.00 0.00 H new ATOM 0 HH12 ARG A 33 17.127 8.122 6.188 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.687 5.989 3.438 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.429 6.879 4.771 1.00 0.00 H new