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 100:sc= 0.671 USER MOD Set 1.2: A 18 CYS SG : rot -32:sc= -3.38 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.612 K(o=-3.3,f=-4.4) USER MOD Set 2.1: A 11 ASN : amide:sc= -0.573 K(o=-0.57,f=-0.059) USER MOD Set 2.2: A 21 SER OG : rot -170:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 131:sc= -0.2 (180deg=-0.844) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.125 K(o=-0.13,f=-1.8!) 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= -2.31! K(o=-2.3!,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 99 N ASN A 11 -1.800 20.267 -0.845 1.00 0.00 N ATOM 100 CA ASN A 11 -0.394 20.148 -0.478 1.00 0.00 C ATOM 101 C ASN A 11 0.489 20.080 -1.720 1.00 0.00 C ATOM 102 O ASN A 11 0.123 19.496 -2.741 1.00 0.00 O ATOM 103 CB ASN A 11 -0.175 18.904 0.386 1.00 0.00 C ATOM 104 CG ASN A 11 -1.269 18.718 1.420 1.00 0.00 C ATOM 105 OD1 ASN A 11 -1.084 19.028 2.597 1.00 0.00 O ATOM 106 ND2 ASN A 11 -2.415 18.210 0.984 1.00 0.00 N ATOM 0 HA ASN A 11 -0.117 21.034 0.094 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.131 18.023 -0.255 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.788 18.980 0.890 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.187 18.062 1.634 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.523 17.968 -0.001 1.00 0.00 H new ATOM 113 N PRO A 12 1.681 20.689 -1.633 1.00 0.00 N ATOM 114 CA PRO A 12 2.641 20.711 -2.740 1.00 0.00 C ATOM 115 C PRO A 12 3.253 19.339 -3.004 1.00 0.00 C ATOM 116 O PRO A 12 3.714 19.057 -4.111 1.00 0.00 O ATOM 117 CB PRO A 12 3.714 21.691 -2.259 1.00 0.00 C ATOM 118 CG PRO A 12 3.630 21.646 -0.773 1.00 0.00 C ATOM 119 CD PRO A 12 2.182 21.404 -0.447 1.00 0.00 C ATOM 0 HA PRO A 12 2.172 20.999 -3.681 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.704 21.397 -2.609 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.529 22.697 -2.636 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.259 20.852 -0.371 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.978 22.581 -0.334 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.068 20.809 0.459 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.645 22.338 -0.284 1.00 0.00 H new ATOM 127 N TYR A 13 3.253 18.490 -1.983 1.00 0.00 N ATOM 128 CA TYR A 13 3.809 17.148 -2.105 1.00 0.00 C ATOM 129 C TYR A 13 2.915 16.123 -1.414 1.00 0.00 C ATOM 130 O TYR A 13 2.606 16.249 -0.229 1.00 0.00 O ATOM 131 CB TYR A 13 5.216 17.100 -1.505 1.00 0.00 C ATOM 132 CG TYR A 13 6.043 18.331 -1.803 1.00 0.00 C ATOM 133 CD1 TYR A 13 6.754 18.444 -2.991 1.00 0.00 C ATOM 134 CD2 TYR A 13 6.111 19.381 -0.896 1.00 0.00 C ATOM 135 CE1 TYR A 13 7.512 19.566 -3.266 1.00 0.00 C ATOM 136 CE2 TYR A 13 6.865 20.508 -1.163 1.00 0.00 C ATOM 137 CZ TYR A 13 7.564 20.595 -2.349 1.00 0.00 C ATOM 138 OH TYR A 13 8.316 21.715 -2.620 1.00 0.00 O ATOM 0 H TYR A 13 2.874 18.707 -1.061 1.00 0.00 H new ATOM 0 HA TYR A 13 3.864 16.900 -3.165 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.137 16.978 -0.425 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.736 16.222 -1.888 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.714 17.641 -3.712 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.565 19.315 0.034 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.061 19.637 -4.194 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.907 21.316 -0.447 1.00 0.00 H new ATOM 0 HH TYR A 13 8.245 22.345 -1.873 1.00 0.00 H new ATOM 148 N LYS A 14 2.503 15.107 -2.164 1.00 0.00 N ATOM 149 CA LYS A 14 1.646 14.057 -1.627 1.00 0.00 C ATOM 150 C LYS A 14 2.189 12.676 -1.982 1.00 0.00 C ATOM 151 O LYS A 14 2.445 12.380 -3.149 1.00 0.00 O ATOM 152 CB LYS A 14 0.221 14.209 -2.164 1.00 0.00 C ATOM 153 CG LYS A 14 -0.820 13.465 -1.345 1.00 0.00 C ATOM 154 CD LYS A 14 -0.770 11.969 -1.605 1.00 0.00 C ATOM 155 CE LYS A 14 -2.035 11.276 -1.120 1.00 0.00 C ATOM 156 NZ LYS A 14 -3.254 11.823 -1.778 1.00 0.00 N ATOM 0 H LYS A 14 2.749 14.988 -3.147 1.00 0.00 H new ATOM 0 HA LYS A 14 1.632 14.155 -0.541 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.038 15.268 -2.190 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.189 13.848 -3.192 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.655 13.657 -0.285 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.813 13.844 -1.586 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.641 11.788 -2.672 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.097 11.540 -1.102 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.963 10.207 -1.320 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.122 11.393 -0.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.836 11.039 -2.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.803 12.374 -1.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.975 12.438 -2.569 1.00 0.00 H new ATOM 170 N CYS A 15 2.361 11.835 -0.968 1.00 0.00 N ATOM 171 CA CYS A 15 2.873 10.485 -1.172 1.00 0.00 C ATOM 172 C CYS A 15 1.986 9.708 -2.141 1.00 0.00 C ATOM 173 O CYS A 15 0.770 9.636 -1.964 1.00 0.00 O ATOM 174 CB CYS A 15 2.961 9.743 0.163 1.00 0.00 C ATOM 175 SG CYS A 15 3.640 8.058 0.034 1.00 0.00 S ATOM 0 H CYS A 15 2.153 12.065 0.004 1.00 0.00 H new ATOM 0 HA CYS A 15 3.871 10.563 -1.603 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.581 10.322 0.848 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.965 9.689 0.603 1.00 0.00 H new ATOM 0 HG CYS A 15 4.893 8.067 0.380 1.00 0.00 H new ATOM 180 N SER A 16 2.604 9.127 -3.164 1.00 0.00 N ATOM 181 CA SER A 16 1.872 8.358 -4.163 1.00 0.00 C ATOM 182 C SER A 16 1.496 6.982 -3.622 1.00 0.00 C ATOM 183 O SER A 16 0.487 6.402 -4.021 1.00 0.00 O ATOM 184 CB SER A 16 2.708 8.208 -5.436 1.00 0.00 C ATOM 185 OG SER A 16 1.880 8.105 -6.581 1.00 0.00 O ATOM 0 H SER A 16 3.610 9.174 -3.323 1.00 0.00 H new ATOM 0 HA SER A 16 0.955 8.898 -4.401 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.374 9.065 -5.541 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.338 7.322 -5.358 1.00 0.00 H new ATOM 0 HG SER A 16 2.438 8.012 -7.381 1.00 0.00 H new ATOM 191 N GLN A 17 2.316 6.468 -2.711 1.00 0.00 N ATOM 192 CA GLN A 17 2.071 5.160 -2.115 1.00 0.00 C ATOM 193 C GLN A 17 0.808 5.179 -1.261 1.00 0.00 C ATOM 194 O GLN A 17 -0.133 4.424 -1.508 1.00 0.00 O ATOM 195 CB GLN A 17 3.269 4.731 -1.266 1.00 0.00 C ATOM 196 CG GLN A 17 4.606 4.899 -1.970 1.00 0.00 C ATOM 197 CD GLN A 17 5.624 3.859 -1.545 1.00 0.00 C ATOM 198 OE1 GLN A 17 5.269 2.737 -1.185 1.00 0.00 O ATOM 199 NE2 GLN A 17 6.899 4.228 -1.585 1.00 0.00 N ATOM 0 H GLN A 17 3.155 6.937 -2.370 1.00 0.00 H new ATOM 0 HA GLN A 17 1.931 4.441 -2.922 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.278 5.313 -0.344 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.146 3.686 -0.982 1.00 0.00 H new ATOM 0 HG2 GLN A 17 4.455 4.835 -3.048 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.000 5.894 -1.761 1.00 0.00 H new ATOM 0 HE21 GLN A 17 7.148 5.169 -1.890 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.629 3.571 -1.311 1.00 0.00 H new ATOM 208 N CYS A 18 0.793 6.047 -0.255 1.00 0.00 N ATOM 209 CA CYS A 18 -0.354 6.164 0.637 1.00 0.00 C ATOM 210 C CYS A 18 -0.978 7.553 0.540 1.00 0.00 C ATOM 211 O CYS A 18 -0.570 8.371 -0.283 1.00 0.00 O ATOM 212 CB CYS A 18 0.066 5.881 2.081 1.00 0.00 C ATOM 213 SG CYS A 18 1.375 6.984 2.705 1.00 0.00 S ATOM 0 H CYS A 18 1.563 6.680 -0.037 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.098 5.428 0.331 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.808 5.971 2.726 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.411 4.849 2.152 1.00 0.00 H new ATOM 0 HG CYS A 18 2.164 7.318 1.727 1.00 0.00 H new ATOM 218 N GLU A 19 -1.970 7.811 1.387 1.00 0.00 N ATOM 219 CA GLU A 19 -2.651 9.100 1.396 1.00 0.00 C ATOM 220 C GLU A 19 -1.895 10.109 2.256 1.00 0.00 C ATOM 221 O GLU A 19 -2.496 10.982 2.882 1.00 0.00 O ATOM 222 CB GLU A 19 -4.082 8.943 1.914 1.00 0.00 C ATOM 223 CG GLU A 19 -4.160 8.603 3.393 1.00 0.00 C ATOM 224 CD GLU A 19 -5.561 8.223 3.831 1.00 0.00 C ATOM 225 OE1 GLU A 19 -6.457 9.091 3.777 1.00 0.00 O ATOM 226 OE2 GLU A 19 -5.762 7.056 4.227 1.00 0.00 O ATOM 0 H GLU A 19 -2.320 7.144 2.075 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.682 9.472 0.372 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.628 9.869 1.733 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.582 8.161 1.343 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.480 7.779 3.609 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.820 9.458 3.977 1.00 0.00 H new ATOM 233 N LYS A 20 -0.573 9.981 2.283 1.00 0.00 N ATOM 234 CA LYS A 20 0.268 10.880 3.065 1.00 0.00 C ATOM 235 C LYS A 20 0.602 12.139 2.272 1.00 0.00 C ATOM 236 O LYS A 20 0.573 12.135 1.041 1.00 0.00 O ATOM 237 CB LYS A 20 1.557 10.170 3.484 1.00 0.00 C ATOM 238 CG LYS A 20 1.405 9.320 4.733 1.00 0.00 C ATOM 239 CD LYS A 20 1.677 10.126 5.992 1.00 0.00 C ATOM 240 CE LYS A 20 0.597 11.171 6.229 1.00 0.00 C ATOM 241 NZ LYS A 20 0.521 11.576 7.660 1.00 0.00 N ATOM 0 H LYS A 20 -0.060 9.263 1.772 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.285 11.171 3.958 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.897 9.538 2.664 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.334 10.916 3.654 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.396 8.909 4.774 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.092 8.475 4.685 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.731 9.456 6.850 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.647 10.616 5.909 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.799 12.048 5.614 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.368 10.775 5.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.227 12.289 7.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.303 10.744 8.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.433 11.978 7.956 1.00 0.00 H new ATOM 255 N SER A 21 0.922 13.215 2.984 1.00 0.00 N ATOM 256 CA SER A 21 1.260 14.482 2.347 1.00 0.00 C ATOM 257 C SER A 21 2.157 15.322 3.250 1.00 0.00 C ATOM 258 O SER A 21 2.163 15.153 4.470 1.00 0.00 O ATOM 259 CB SER A 21 -0.012 15.260 2.005 1.00 0.00 C ATOM 260 OG SER A 21 -0.402 16.097 3.080 1.00 0.00 O ATOM 0 H SER A 21 0.954 13.234 4.003 1.00 0.00 H new ATOM 0 HA SER A 21 1.803 14.265 1.427 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.156 15.863 1.113 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.817 14.563 1.772 1.00 0.00 H new ATOM 0 HG SER A 21 -1.295 16.461 2.904 1.00 0.00 H new ATOM 266 N PHE A 22 2.915 16.229 2.642 1.00 0.00 N ATOM 267 CA PHE A 22 3.818 17.096 3.391 1.00 0.00 C ATOM 268 C PHE A 22 3.937 18.463 2.722 1.00 0.00 C ATOM 269 O PHE A 22 4.029 18.561 1.499 1.00 0.00 O ATOM 270 CB PHE A 22 5.200 16.450 3.507 1.00 0.00 C ATOM 271 CG PHE A 22 5.159 15.030 3.996 1.00 0.00 C ATOM 272 CD1 PHE A 22 4.652 14.022 3.192 1.00 0.00 C ATOM 273 CD2 PHE A 22 5.627 14.704 5.258 1.00 0.00 C ATOM 274 CE1 PHE A 22 4.612 12.715 3.639 1.00 0.00 C ATOM 275 CE2 PHE A 22 5.590 13.399 5.711 1.00 0.00 C ATOM 276 CZ PHE A 22 5.083 12.403 4.900 1.00 0.00 C ATOM 0 H PHE A 22 2.922 16.383 1.634 1.00 0.00 H new ATOM 0 HA PHE A 22 3.405 17.234 4.390 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.687 16.476 2.532 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.813 17.042 4.186 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.284 14.260 2.205 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.026 15.479 5.896 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.213 11.938 3.003 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.957 13.158 6.698 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.055 11.382 5.251 1.00 0.00 H new ATOM 286 N SER A 23 3.935 19.514 3.535 1.00 0.00 N ATOM 287 CA SER A 23 4.039 20.876 3.023 1.00 0.00 C ATOM 288 C SER A 23 5.395 21.106 2.363 1.00 0.00 C ATOM 289 O SER A 23 5.598 22.100 1.667 1.00 0.00 O ATOM 290 CB SER A 23 3.832 21.886 4.154 1.00 0.00 C ATOM 291 OG SER A 23 5.001 22.012 4.945 1.00 0.00 O ATOM 0 H SER A 23 3.863 19.449 4.550 1.00 0.00 H new ATOM 0 HA SER A 23 3.261 21.016 2.273 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.566 22.857 3.735 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.998 21.570 4.780 1.00 0.00 H new ATOM 0 HG SER A 23 4.844 22.664 5.659 1.00 0.00 H new ATOM 297 N GLY A 24 6.321 20.178 2.587 1.00 0.00 N ATOM 298 CA GLY A 24 7.646 20.298 2.008 1.00 0.00 C ATOM 299 C GLY A 24 7.984 19.138 1.092 1.00 0.00 C ATOM 300 O GLY A 24 7.331 18.096 1.129 1.00 0.00 O ATOM 0 H GLY A 24 6.177 19.346 3.159 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.712 21.231 1.448 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.385 20.354 2.807 1.00 0.00 H new ATOM 304 N LYS A 25 9.008 19.320 0.264 1.00 0.00 N ATOM 305 CA LYS A 25 9.433 18.281 -0.667 1.00 0.00 C ATOM 306 C LYS A 25 10.176 17.167 0.064 1.00 0.00 C ATOM 307 O LYS A 25 9.641 16.075 0.260 1.00 0.00 O ATOM 308 CB LYS A 25 10.329 18.878 -1.754 1.00 0.00 C ATOM 309 CG LYS A 25 11.134 17.840 -2.517 1.00 0.00 C ATOM 310 CD LYS A 25 10.261 17.057 -3.483 1.00 0.00 C ATOM 311 CE LYS A 25 10.043 17.819 -4.780 1.00 0.00 C ATOM 312 NZ LYS A 25 11.132 17.564 -5.764 1.00 0.00 N ATOM 0 H LYS A 25 9.559 20.177 0.219 1.00 0.00 H new ATOM 0 HA LYS A 25 8.543 17.857 -1.131 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.710 19.435 -2.458 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.014 19.592 -1.297 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.936 18.332 -3.067 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.605 17.154 -1.813 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.727 16.096 -3.699 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.298 16.847 -3.017 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.086 17.530 -5.215 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.987 18.887 -4.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.946 18.102 -6.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.042 17.863 -5.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.169 16.549 -5.986 1.00 0.00 H new ATOM 326 N LEU A 26 11.410 17.449 0.465 1.00 0.00 N ATOM 327 CA LEU A 26 12.227 16.471 1.176 1.00 0.00 C ATOM 328 C LEU A 26 11.358 15.564 2.042 1.00 0.00 C ATOM 329 O LEU A 26 11.314 14.351 1.837 1.00 0.00 O ATOM 330 CB LEU A 26 13.267 17.180 2.044 1.00 0.00 C ATOM 331 CG LEU A 26 14.515 16.368 2.394 1.00 0.00 C ATOM 332 CD1 LEU A 26 14.161 15.222 3.328 1.00 0.00 C ATOM 333 CD2 LEU A 26 15.181 15.843 1.131 1.00 0.00 C ATOM 0 H LEU A 26 11.868 18.347 0.310 1.00 0.00 H new ATOM 0 HA LEU A 26 12.740 15.856 0.437 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.581 18.089 1.530 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.787 17.489 2.972 1.00 0.00 H new ATOM 0 HG LEU A 26 15.220 17.023 2.907 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.061 14.655 3.566 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.730 15.621 4.246 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.438 14.567 2.842 1.00 0.00 H new ATOM 0 HD21 LEU A 26 16.067 15.268 1.399 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.483 15.204 0.591 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.471 16.681 0.497 1.00 0.00 H new ATOM 345 N ARG A 27 10.668 16.161 3.009 1.00 0.00 N ATOM 346 CA ARG A 27 9.800 15.407 3.905 1.00 0.00 C ATOM 347 C ARG A 27 9.170 14.221 3.182 1.00 0.00 C ATOM 348 O ARG A 27 9.146 13.104 3.701 1.00 0.00 O ATOM 349 CB ARG A 27 8.706 16.313 4.471 1.00 0.00 C ATOM 350 CG ARG A 27 9.097 17.006 5.766 1.00 0.00 C ATOM 351 CD ARG A 27 8.979 16.068 6.957 1.00 0.00 C ATOM 352 NE ARG A 27 7.643 16.098 7.547 1.00 0.00 N ATOM 353 CZ ARG A 27 7.148 17.147 8.193 1.00 0.00 C ATOM 354 NH1 ARG A 27 7.875 18.248 8.331 1.00 0.00 N ATOM 355 NH2 ARG A 27 5.924 17.098 8.702 1.00 0.00 N ATOM 0 H ARG A 27 10.694 17.164 3.192 1.00 0.00 H new ATOM 0 HA ARG A 27 10.409 15.028 4.726 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.451 17.068 3.728 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.808 15.720 4.643 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.121 17.372 5.689 1.00 0.00 H new ATOM 0 HG3 ARG A 27 8.459 17.876 5.922 1.00 0.00 H new ATOM 0 HD2 ARG A 27 9.214 15.051 6.642 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.715 16.346 7.712 1.00 0.00 H new ATOM 0 HE ARG A 27 7.058 15.267 7.458 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.816 18.290 7.940 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.493 19.053 8.828 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.362 16.254 8.597 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.545 17.905 9.198 1.00 0.00 H new ATOM 369 N LEU A 28 8.661 14.470 1.980 1.00 0.00 N ATOM 370 CA LEU A 28 8.029 13.423 1.185 1.00 0.00 C ATOM 371 C LEU A 28 9.028 12.323 0.842 1.00 0.00 C ATOM 372 O LEU A 28 8.897 11.186 1.298 1.00 0.00 O ATOM 373 CB LEU A 28 7.443 14.014 -0.099 1.00 0.00 C ATOM 374 CG LEU A 28 7.142 13.018 -1.220 1.00 0.00 C ATOM 375 CD1 LEU A 28 5.794 12.351 -0.993 1.00 0.00 C ATOM 376 CD2 LEU A 28 7.174 13.713 -2.573 1.00 0.00 C ATOM 0 H LEU A 28 8.674 15.388 1.535 1.00 0.00 H new ATOM 0 HA LEU A 28 7.225 12.987 1.777 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.520 14.536 0.153 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.138 14.762 -0.481 1.00 0.00 H new ATOM 0 HG LEU A 28 7.912 12.247 -1.212 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.597 11.646 -1.800 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.807 11.819 -0.042 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.011 13.109 -0.974 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.958 12.989 -3.359 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.425 14.505 -2.593 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.162 14.143 -2.738 1.00 0.00 H new ATOM 388 N LEU A 29 10.027 12.668 0.037 1.00 0.00 N ATOM 389 CA LEU A 29 11.051 11.710 -0.366 1.00 0.00 C ATOM 390 C LEU A 29 11.437 10.804 0.799 1.00 0.00 C ATOM 391 O LEU A 29 11.214 9.594 0.759 1.00 0.00 O ATOM 392 CB LEU A 29 12.287 12.444 -0.887 1.00 0.00 C ATOM 393 CG LEU A 29 12.122 13.172 -2.222 1.00 0.00 C ATOM 394 CD1 LEU A 29 11.151 12.424 -3.122 1.00 0.00 C ATOM 395 CD2 LEU A 29 11.649 14.601 -1.994 1.00 0.00 C ATOM 0 H LEU A 29 10.150 13.604 -0.350 1.00 0.00 H new ATOM 0 HA LEU A 29 10.641 11.091 -1.164 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.597 13.170 -0.136 1.00 0.00 H new ATOM 0 HB3 LEU A 29 13.098 11.723 -0.987 1.00 0.00 H new ATOM 0 HG LEU A 29 13.092 13.206 -2.718 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.046 12.957 -4.067 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.531 11.420 -3.312 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.179 12.358 -2.633 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.537 15.105 -2.954 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.690 14.589 -1.476 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.381 15.134 -1.388 1.00 0.00 H new ATOM 407 N VAL A 30 12.016 11.398 1.838 1.00 0.00 N ATOM 408 CA VAL A 30 12.431 10.646 3.016 1.00 0.00 C ATOM 409 C VAL A 30 11.326 9.704 3.483 1.00 0.00 C ATOM 410 O VAL A 30 11.594 8.585 3.922 1.00 0.00 O ATOM 411 CB VAL A 30 12.814 11.585 4.175 1.00 0.00 C ATOM 412 CG1 VAL A 30 11.755 12.660 4.365 1.00 0.00 C ATOM 413 CG2 VAL A 30 13.017 10.792 5.458 1.00 0.00 C ATOM 0 H VAL A 30 12.208 12.398 1.888 1.00 0.00 H new ATOM 0 HA VAL A 30 13.305 10.062 2.728 1.00 0.00 H new ATOM 0 HB VAL A 30 13.754 12.076 3.925 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.044 13.313 5.188 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.664 13.247 3.451 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.797 12.191 4.592 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.287 11.471 6.267 1.00 0.00 H new ATOM 0 HG22 VAL A 30 12.094 10.272 5.714 1.00 0.00 H new ATOM 0 HG23 VAL A 30 13.815 10.064 5.313 1.00 0.00 H new ATOM 423 N HIS A 31 10.083 10.165 3.386 1.00 0.00 N ATOM 424 CA HIS A 31 8.936 9.363 3.798 1.00 0.00 C ATOM 425 C HIS A 31 8.680 8.232 2.807 1.00 0.00 C ATOM 426 O HIS A 31 8.118 7.197 3.164 1.00 0.00 O ATOM 427 CB HIS A 31 7.691 10.241 3.921 1.00 0.00 C ATOM 428 CG HIS A 31 6.409 9.467 3.913 1.00 0.00 C ATOM 429 ND1 HIS A 31 5.838 8.945 5.054 1.00 0.00 N ATOM 430 CD2 HIS A 31 5.585 9.129 2.893 1.00 0.00 C ATOM 431 CE1 HIS A 31 4.720 8.317 4.736 1.00 0.00 C ATOM 432 NE2 HIS A 31 4.543 8.415 3.431 1.00 0.00 N ATOM 0 H HIS A 31 9.844 11.089 3.026 1.00 0.00 H new ATOM 0 HA HIS A 31 9.160 8.926 4.771 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.752 10.817 4.844 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.679 10.957 3.099 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.722 9.375 1.850 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.062 7.810 5.426 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.760 8.024 2.908 1.00 0.00 H new ATOM 440 N GLN A 32 9.095 8.438 1.561 1.00 0.00 N ATOM 441 CA GLN A 32 8.909 7.436 0.519 1.00 0.00 C ATOM 442 C GLN A 32 9.917 6.301 0.668 1.00 0.00 C ATOM 443 O GLN A 32 9.691 5.190 0.188 1.00 0.00 O ATOM 444 CB GLN A 32 9.044 8.076 -0.864 1.00 0.00 C ATOM 445 CG GLN A 32 8.044 9.192 -1.119 1.00 0.00 C ATOM 446 CD GLN A 32 8.173 9.786 -2.507 1.00 0.00 C ATOM 447 OE1 GLN A 32 9.252 9.778 -3.100 1.00 0.00 O ATOM 448 NE2 GLN A 32 7.071 10.306 -3.034 1.00 0.00 N ATOM 0 H GLN A 32 9.562 9.289 1.249 1.00 0.00 H new ATOM 0 HA GLN A 32 7.906 7.022 0.624 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.053 8.472 -0.975 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.918 7.306 -1.625 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.033 8.806 -0.986 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.186 9.978 -0.377 1.00 0.00 H new ATOM 0 HE21 GLN A 32 6.198 10.291 -2.507 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.098 10.720 -3.966 1.00 0.00 H new ATOM 457 N ARG A 33 11.029 6.589 1.335 1.00 0.00 N ATOM 458 CA ARG A 33 12.073 5.593 1.546 1.00 0.00 C ATOM 459 C ARG A 33 11.629 4.547 2.565 1.00 0.00 C ATOM 460 O ARG A 33 12.022 3.384 2.487 1.00 0.00 O ATOM 461 CB ARG A 33 13.362 6.266 2.019 1.00 0.00 C ATOM 462 CG ARG A 33 13.471 6.381 3.531 1.00 0.00 C ATOM 463 CD ARG A 33 14.393 7.518 3.939 1.00 0.00 C ATOM 464 NE ARG A 33 15.549 7.630 3.053 1.00 0.00 N ATOM 465 CZ ARG A 33 16.554 6.762 3.043 1.00 0.00 C ATOM 466 NH1 ARG A 33 16.546 5.723 3.866 1.00 0.00 N ATOM 467 NH2 ARG A 33 17.571 6.932 2.207 1.00 0.00 N ATOM 0 H ARG A 33 11.231 7.504 1.739 1.00 0.00 H new ATOM 0 HA ARG A 33 12.260 5.093 0.596 1.00 0.00 H new ATOM 0 HB2 ARG A 33 14.215 5.701 1.644 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.423 7.263 1.582 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.481 6.544 3.957 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.845 5.443 3.942 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.838 8.456 3.931 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.734 7.359 4.962 1.00 0.00 H new ATOM 0 HE ARG A 33 15.586 8.418 2.407 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.766 5.588 4.510 1.00 0.00 H new ATOM 0 HH12 ARG A 33 17.320 5.058 3.856 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.581 7.730 1.572 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.342 6.265 2.200 1.00 0.00 H new