USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 182 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 180:sc= -0.688 USER MOD Set 1.2: A 16 CYS SG : rot -119:sc= -2.03 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -1.98 K(o=-5.9,f=-5.4) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -1.23 K(o=-5.9,f=-6.5!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc=-0.00493 K(o=-0.0049,f=-1.9) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.73 K(o=-0.73,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 103 N PRO A 10 11.727 -1.779 0.512 1.00 0.00 N ATOM 104 CA PRO A 10 11.965 -0.937 -0.664 1.00 0.00 C ATOM 105 C PRO A 10 10.668 -0.449 -1.300 1.00 0.00 C ATOM 106 O PRO A 10 10.632 0.613 -1.922 1.00 0.00 O ATOM 107 CB PRO A 10 12.712 -1.869 -1.622 1.00 0.00 C ATOM 108 CG PRO A 10 12.293 -3.241 -1.219 1.00 0.00 C ATOM 109 CD PRO A 10 12.077 -3.188 0.268 1.00 0.00 C ATOM 0 HA PRO A 10 12.516 -0.031 -0.412 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.449 -1.664 -2.660 1.00 0.00 H new ATOM 0 HB3 PRO A 10 13.791 -1.743 -1.536 1.00 0.00 H new ATOM 0 HG2 PRO A 10 11.380 -3.538 -1.736 1.00 0.00 H new ATOM 0 HG3 PRO A 10 13.058 -3.974 -1.476 1.00 0.00 H new ATOM 0 HD2 PRO A 10 11.279 -3.860 0.582 1.00 0.00 H new ATOM 0 HD3 PRO A 10 12.974 -3.480 0.815 1.00 0.00 H new ATOM 117 N TYR A 11 9.606 -1.229 -1.139 1.00 0.00 N ATOM 118 CA TYR A 11 8.306 -0.877 -1.699 1.00 0.00 C ATOM 119 C TYR A 11 7.298 -0.583 -0.592 1.00 0.00 C ATOM 120 O TYR A 11 7.315 -1.215 0.463 1.00 0.00 O ATOM 121 CB TYR A 11 7.788 -2.006 -2.590 1.00 0.00 C ATOM 122 CG TYR A 11 8.856 -2.629 -3.461 1.00 0.00 C ATOM 123 CD1 TYR A 11 9.231 -2.039 -4.662 1.00 0.00 C ATOM 124 CD2 TYR A 11 9.489 -3.807 -3.084 1.00 0.00 C ATOM 125 CE1 TYR A 11 10.206 -2.604 -5.462 1.00 0.00 C ATOM 126 CE2 TYR A 11 10.465 -4.378 -3.876 1.00 0.00 C ATOM 127 CZ TYR A 11 10.820 -3.773 -5.064 1.00 0.00 C ATOM 128 OH TYR A 11 11.792 -4.340 -5.857 1.00 0.00 O ATOM 0 H TYR A 11 9.619 -2.110 -0.625 1.00 0.00 H new ATOM 0 HA TYR A 11 8.430 0.023 -2.301 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.346 -2.780 -1.962 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.992 -1.619 -3.226 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.752 -1.123 -4.976 1.00 0.00 H new ATOM 0 HD2 TYR A 11 9.213 -4.284 -2.155 1.00 0.00 H new ATOM 0 HE1 TYR A 11 10.485 -2.133 -6.393 1.00 0.00 H new ATOM 0 HE2 TYR A 11 10.948 -5.293 -3.567 1.00 0.00 H new ATOM 0 HH TYR A 11 12.124 -5.159 -5.433 1.00 0.00 H new ATOM 138 N GLY A 12 6.417 0.381 -0.843 1.00 0.00 N ATOM 139 CA GLY A 12 5.413 0.743 0.139 1.00 0.00 C ATOM 140 C GLY A 12 4.138 1.260 -0.498 1.00 0.00 C ATOM 141 O GLY A 12 4.149 1.724 -1.638 1.00 0.00 O ATOM 0 H GLY A 12 6.381 0.918 -1.710 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.181 -0.126 0.754 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.818 1.506 0.804 1.00 0.00 H new ATOM 145 N CYS A 13 3.035 1.179 0.239 1.00 0.00 N ATOM 146 CA CYS A 13 1.746 1.640 -0.261 1.00 0.00 C ATOM 147 C CYS A 13 1.446 3.053 0.230 1.00 0.00 C ATOM 148 O CYS A 13 1.999 3.503 1.233 1.00 0.00 O ATOM 149 CB CYS A 13 0.633 0.688 0.181 1.00 0.00 C ATOM 150 SG CYS A 13 -1.029 1.169 -0.390 1.00 0.00 S ATOM 0 H CYS A 13 3.009 0.798 1.185 1.00 0.00 H new ATOM 0 HA CYS A 13 1.791 1.654 -1.350 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.857 -0.312 -0.189 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.629 0.631 1.270 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.901 0.302 0.032 1.00 0.00 H new ATOM 155 N ASN A 14 0.566 3.748 -0.484 1.00 0.00 N ATOM 156 CA ASN A 14 0.193 5.110 -0.121 1.00 0.00 C ATOM 157 C ASN A 14 -1.268 5.176 0.314 1.00 0.00 C ATOM 158 O ASN A 14 -1.618 5.909 1.239 1.00 0.00 O ATOM 159 CB ASN A 14 0.429 6.057 -1.299 1.00 0.00 C ATOM 160 CG ASN A 14 1.903 6.319 -1.544 1.00 0.00 C ATOM 161 OD1 ASN A 14 2.763 5.809 -0.826 1.00 0.00 O ATOM 162 ND2 ASN A 14 2.200 7.119 -2.562 1.00 0.00 N ATOM 0 H ASN A 14 0.098 3.390 -1.317 1.00 0.00 H new ATOM 0 HA ASN A 14 0.818 5.420 0.717 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.016 5.632 -2.198 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.079 7.003 -1.109 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.174 7.333 -2.775 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.454 7.519 -3.130 1.00 0.00 H new ATOM 169 N GLU A 15 -2.116 4.405 -0.360 1.00 0.00 N ATOM 170 CA GLU A 15 -3.539 4.377 -0.043 1.00 0.00 C ATOM 171 C GLU A 15 -3.758 4.224 1.460 1.00 0.00 C ATOM 172 O GLU A 15 -4.538 4.962 2.063 1.00 0.00 O ATOM 173 CB GLU A 15 -4.228 3.232 -0.789 1.00 0.00 C ATOM 174 CG GLU A 15 -4.306 3.445 -2.291 1.00 0.00 C ATOM 175 CD GLU A 15 -5.431 4.381 -2.690 1.00 0.00 C ATOM 176 OE1 GLU A 15 -6.366 4.563 -1.883 1.00 0.00 O ATOM 177 OE2 GLU A 15 -5.375 4.932 -3.809 1.00 0.00 O ATOM 0 H GLU A 15 -1.842 3.792 -1.128 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.975 5.323 -0.362 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.691 2.304 -0.589 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.237 3.108 -0.395 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.358 3.850 -2.646 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.447 2.483 -2.784 1.00 0.00 H new ATOM 184 N CYS A 16 -3.066 3.260 2.058 1.00 0.00 N ATOM 185 CA CYS A 16 -3.185 3.008 3.489 1.00 0.00 C ATOM 186 C CYS A 16 -1.885 3.352 4.211 1.00 0.00 C ATOM 187 O CYS A 16 -1.897 4.006 5.253 1.00 0.00 O ATOM 188 CB CYS A 16 -3.549 1.543 3.741 1.00 0.00 C ATOM 189 SG CYS A 16 -2.215 0.367 3.347 1.00 0.00 S ATOM 0 H CYS A 16 -2.417 2.640 1.573 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.978 3.645 3.881 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.826 1.424 4.788 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.428 1.291 3.148 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.615 -0.447 2.416 1.00 0.00 H new ATOM 194 N GLY A 17 -0.766 2.907 3.649 1.00 0.00 N ATOM 195 CA GLY A 17 0.526 3.178 4.252 1.00 0.00 C ATOM 196 C GLY A 17 1.213 1.918 4.741 1.00 0.00 C ATOM 197 O GLY A 17 1.853 1.919 5.793 1.00 0.00 O ATOM 0 H GLY A 17 -0.731 2.363 2.787 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.165 3.678 3.524 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.396 3.865 5.088 1.00 0.00 H new ATOM 201 N LYS A 18 1.079 0.839 3.977 1.00 0.00 N ATOM 202 CA LYS A 18 1.692 -0.435 4.338 1.00 0.00 C ATOM 203 C LYS A 18 3.075 -0.570 3.710 1.00 0.00 C ATOM 204 O LYS A 18 3.415 0.151 2.772 1.00 0.00 O ATOM 205 CB LYS A 18 0.801 -1.596 3.891 1.00 0.00 C ATOM 206 CG LYS A 18 0.895 -2.816 4.791 1.00 0.00 C ATOM 207 CD LYS A 18 0.223 -4.025 4.164 1.00 0.00 C ATOM 208 CE LYS A 18 0.183 -5.203 5.126 1.00 0.00 C ATOM 209 NZ LYS A 18 -0.988 -6.087 4.874 1.00 0.00 N ATOM 0 H LYS A 18 0.552 0.821 3.104 1.00 0.00 H new ATOM 0 HA LYS A 18 1.801 -0.464 5.422 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.234 -1.257 3.859 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.074 -1.882 2.875 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.943 -3.043 4.989 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.429 -2.597 5.752 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.792 -3.764 3.865 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.758 -4.311 3.259 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.102 -5.782 5.030 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.145 -4.834 6.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.978 -6.877 5.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.866 -5.542 4.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.939 -6.460 3.905 1.00 0.00 H new ATOM 223 N ASP A 19 3.868 -1.499 4.232 1.00 0.00 N ATOM 224 CA ASP A 19 5.214 -1.731 3.721 1.00 0.00 C ATOM 225 C ASP A 19 5.399 -3.190 3.318 1.00 0.00 C ATOM 226 O ASP A 19 4.923 -4.099 4.000 1.00 0.00 O ATOM 227 CB ASP A 19 6.256 -1.343 4.772 1.00 0.00 C ATOM 228 CG ASP A 19 5.774 -0.230 5.681 1.00 0.00 C ATOM 229 OD1 ASP A 19 4.869 -0.484 6.502 1.00 0.00 O ATOM 230 OD2 ASP A 19 6.303 0.897 5.571 1.00 0.00 O ATOM 0 H ASP A 19 3.602 -2.104 5.009 1.00 0.00 H new ATOM 0 HA ASP A 19 5.352 -1.109 2.837 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.504 -2.218 5.373 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.172 -1.029 4.272 1.00 0.00 H new ATOM 235 N PHE A 20 6.092 -3.409 2.206 1.00 0.00 N ATOM 236 CA PHE A 20 6.337 -4.758 1.710 1.00 0.00 C ATOM 237 C PHE A 20 7.806 -4.943 1.342 1.00 0.00 C ATOM 238 O PHE A 20 8.518 -3.975 1.076 1.00 0.00 O ATOM 239 CB PHE A 20 5.454 -5.047 0.494 1.00 0.00 C ATOM 240 CG PHE A 20 4.036 -4.581 0.659 1.00 0.00 C ATOM 241 CD1 PHE A 20 3.720 -3.235 0.573 1.00 0.00 C ATOM 242 CD2 PHE A 20 3.018 -5.490 0.900 1.00 0.00 C ATOM 243 CE1 PHE A 20 2.415 -2.805 0.726 1.00 0.00 C ATOM 244 CE2 PHE A 20 1.712 -5.066 1.053 1.00 0.00 C ATOM 245 CZ PHE A 20 1.410 -3.721 0.965 1.00 0.00 C ATOM 0 H PHE A 20 6.494 -2.669 1.631 1.00 0.00 H new ATOM 0 HA PHE A 20 6.088 -5.461 2.505 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.887 -4.565 -0.382 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.455 -6.120 0.301 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.501 -2.514 0.384 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.248 -6.543 0.969 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.182 -1.753 0.659 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.928 -5.785 1.241 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.390 -3.387 1.083 1.00 0.00 H new ATOM 255 N SER A 21 8.254 -6.195 1.328 1.00 0.00 N ATOM 256 CA SER A 21 9.639 -6.508 0.997 1.00 0.00 C ATOM 257 C SER A 21 9.796 -6.757 -0.500 1.00 0.00 C ATOM 258 O SER A 21 10.723 -6.249 -1.131 1.00 0.00 O ATOM 259 CB SER A 21 10.108 -7.735 1.782 1.00 0.00 C ATOM 260 OG SER A 21 10.270 -7.429 3.156 1.00 0.00 O ATOM 0 H SER A 21 7.677 -7.009 1.542 1.00 0.00 H new ATOM 0 HA SER A 21 10.255 -5.652 1.272 1.00 0.00 H new ATOM 0 HB2 SER A 21 9.384 -8.542 1.669 1.00 0.00 H new ATOM 0 HB3 SER A 21 11.052 -8.094 1.372 1.00 0.00 H new ATOM 0 HG SER A 21 10.568 -8.229 3.636 1.00 0.00 H new ATOM 266 N SER A 22 8.884 -7.543 -1.062 1.00 0.00 N ATOM 267 CA SER A 22 8.922 -7.864 -2.484 1.00 0.00 C ATOM 268 C SER A 22 8.007 -6.935 -3.275 1.00 0.00 C ATOM 269 O SER A 22 7.006 -6.440 -2.757 1.00 0.00 O ATOM 270 CB SER A 22 8.510 -9.320 -2.711 1.00 0.00 C ATOM 271 OG SER A 22 9.153 -9.859 -3.853 1.00 0.00 O ATOM 0 H SER A 22 8.109 -7.970 -0.554 1.00 0.00 H new ATOM 0 HA SER A 22 9.944 -7.724 -2.836 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.763 -9.914 -1.833 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.429 -9.380 -2.836 1.00 0.00 H new ATOM 0 HG SER A 22 8.875 -10.791 -3.976 1.00 0.00 H new ATOM 277 N LYS A 23 8.358 -6.702 -4.535 1.00 0.00 N ATOM 278 CA LYS A 23 7.569 -5.834 -5.401 1.00 0.00 C ATOM 279 C LYS A 23 6.210 -6.456 -5.704 1.00 0.00 C ATOM 280 O LYS A 23 5.186 -5.772 -5.691 1.00 0.00 O ATOM 281 CB LYS A 23 8.320 -5.563 -6.707 1.00 0.00 C ATOM 282 CG LYS A 23 7.604 -4.593 -7.631 1.00 0.00 C ATOM 283 CD LYS A 23 7.820 -3.152 -7.203 1.00 0.00 C ATOM 284 CE LYS A 23 6.897 -2.203 -7.952 1.00 0.00 C ATOM 285 NZ LYS A 23 7.415 -0.807 -7.949 1.00 0.00 N ATOM 0 H LYS A 23 9.184 -7.102 -4.979 1.00 0.00 H new ATOM 0 HA LYS A 23 7.409 -4.891 -4.878 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.308 -5.166 -6.473 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.472 -6.506 -7.231 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.964 -4.728 -8.651 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.537 -4.815 -7.637 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.646 -3.060 -6.131 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.857 -2.870 -7.383 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.782 -2.545 -8.980 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.907 -2.224 -7.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.758 -0.192 -8.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.501 -0.471 -6.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.348 -0.782 -8.407 1.00 0.00 H new ATOM 299 N SER A 24 6.207 -7.757 -5.975 1.00 0.00 N ATOM 300 CA SER A 24 4.974 -8.471 -6.283 1.00 0.00 C ATOM 301 C SER A 24 3.964 -8.326 -5.149 1.00 0.00 C ATOM 302 O SER A 24 2.851 -7.841 -5.351 1.00 0.00 O ATOM 303 CB SER A 24 5.266 -9.952 -6.535 1.00 0.00 C ATOM 304 OG SER A 24 5.943 -10.136 -7.766 1.00 0.00 O ATOM 0 H SER A 24 7.045 -8.338 -5.987 1.00 0.00 H new ATOM 0 HA SER A 24 4.546 -8.034 -7.185 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.871 -10.350 -5.721 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.332 -10.514 -6.542 1.00 0.00 H new ATOM 0 HG SER A 24 6.119 -11.090 -7.903 1.00 0.00 H new ATOM 310 N TYR A 25 4.361 -8.752 -3.954 1.00 0.00 N ATOM 311 CA TYR A 25 3.491 -8.672 -2.787 1.00 0.00 C ATOM 312 C TYR A 25 2.692 -7.373 -2.790 1.00 0.00 C ATOM 313 O TYR A 25 1.475 -7.378 -2.602 1.00 0.00 O ATOM 314 CB TYR A 25 4.316 -8.774 -1.503 1.00 0.00 C ATOM 315 CG TYR A 25 4.712 -10.189 -1.148 1.00 0.00 C ATOM 316 CD1 TYR A 25 3.764 -11.203 -1.090 1.00 0.00 C ATOM 317 CD2 TYR A 25 6.034 -10.512 -0.869 1.00 0.00 C ATOM 318 CE1 TYR A 25 4.121 -12.498 -0.765 1.00 0.00 C ATOM 319 CE2 TYR A 25 6.401 -11.804 -0.545 1.00 0.00 C ATOM 320 CZ TYR A 25 5.441 -12.793 -0.494 1.00 0.00 C ATOM 321 OH TYR A 25 5.801 -14.081 -0.171 1.00 0.00 O ATOM 0 H TYR A 25 5.279 -9.156 -3.769 1.00 0.00 H new ATOM 0 HA TYR A 25 2.791 -9.507 -2.829 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.217 -8.170 -1.611 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.744 -8.348 -0.679 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.730 -10.975 -1.303 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.788 -9.740 -0.906 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.371 -13.274 -0.723 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.434 -12.038 -0.333 1.00 0.00 H new ATOM 0 HH TYR A 25 6.767 -14.120 -0.010 1.00 0.00 H new ATOM 331 N LEU A 26 3.386 -6.260 -3.005 1.00 0.00 N ATOM 332 CA LEU A 26 2.743 -4.951 -3.034 1.00 0.00 C ATOM 333 C LEU A 26 1.665 -4.898 -4.113 1.00 0.00 C ATOM 334 O LEU A 26 0.502 -4.614 -3.828 1.00 0.00 O ATOM 335 CB LEU A 26 3.782 -3.856 -3.280 1.00 0.00 C ATOM 336 CG LEU A 26 3.233 -2.491 -3.698 1.00 0.00 C ATOM 337 CD1 LEU A 26 2.630 -1.770 -2.502 1.00 0.00 C ATOM 338 CD2 LEU A 26 4.327 -1.648 -4.335 1.00 0.00 C ATOM 0 H LEU A 26 4.394 -6.238 -3.162 1.00 0.00 H new ATOM 0 HA LEU A 26 2.271 -4.784 -2.066 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.367 -3.727 -2.369 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.468 -4.201 -4.053 1.00 0.00 H new ATOM 0 HG LEU A 26 2.447 -2.648 -4.437 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.244 -0.801 -2.818 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.817 -2.367 -2.089 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.396 -1.625 -1.740 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.918 -0.681 -4.626 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.135 -1.500 -3.619 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.713 -2.159 -5.217 1.00 0.00 H new ATOM 350 N ILE A 27 2.061 -5.174 -5.351 1.00 0.00 N ATOM 351 CA ILE A 27 1.129 -5.160 -6.471 1.00 0.00 C ATOM 352 C ILE A 27 -0.149 -5.920 -6.132 1.00 0.00 C ATOM 353 O ILE A 27 -1.247 -5.509 -6.510 1.00 0.00 O ATOM 354 CB ILE A 27 1.758 -5.775 -7.735 1.00 0.00 C ATOM 355 CG1 ILE A 27 2.985 -4.968 -8.165 1.00 0.00 C ATOM 356 CG2 ILE A 27 0.736 -5.835 -8.861 1.00 0.00 C ATOM 357 CD1 ILE A 27 3.848 -5.678 -9.185 1.00 0.00 C ATOM 0 H ILE A 27 3.021 -5.410 -5.603 1.00 0.00 H new ATOM 0 HA ILE A 27 0.887 -4.115 -6.667 1.00 0.00 H new ATOM 0 HB ILE A 27 2.077 -6.792 -7.506 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.656 -4.015 -8.580 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.588 -4.742 -7.285 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.196 -6.272 -9.747 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.110 -6.448 -8.552 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.389 -4.828 -9.092 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.699 -5.048 -9.444 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.207 -6.618 -8.767 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.261 -5.880 -10.081 1.00 0.00 H new ATOM 369 N VAL A 28 0.001 -7.029 -5.416 1.00 0.00 N ATOM 370 CA VAL A 28 -1.142 -7.846 -5.023 1.00 0.00 C ATOM 371 C VAL A 28 -1.996 -7.130 -3.982 1.00 0.00 C ATOM 372 O VAL A 28 -3.224 -7.219 -4.003 1.00 0.00 O ATOM 373 CB VAL A 28 -0.691 -9.205 -4.455 1.00 0.00 C ATOM 374 CG1 VAL A 28 -1.893 -10.015 -3.993 1.00 0.00 C ATOM 375 CG2 VAL A 28 0.115 -9.973 -5.490 1.00 0.00 C ATOM 0 H VAL A 28 0.902 -7.383 -5.096 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.735 -8.015 -5.922 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.051 -9.025 -3.591 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.556 -10.972 -3.595 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.425 -9.466 -3.216 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.561 -10.188 -4.837 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.426 -10.931 -5.072 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.498 -10.145 -6.374 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.997 -9.395 -5.767 1.00 0.00 H new ATOM 385 N HIS A 29 -1.338 -6.419 -3.071 1.00 0.00 N ATOM 386 CA HIS A 29 -2.038 -5.687 -2.022 1.00 0.00 C ATOM 387 C HIS A 29 -2.763 -4.474 -2.597 1.00 0.00 C ATOM 388 O HIS A 29 -3.956 -4.283 -2.360 1.00 0.00 O ATOM 389 CB HIS A 29 -1.054 -5.241 -0.939 1.00 0.00 C ATOM 390 CG HIS A 29 -1.602 -4.184 -0.031 1.00 0.00 C ATOM 391 ND1 HIS A 29 -2.259 -4.470 1.147 1.00 0.00 N ATOM 392 CD2 HIS A 29 -1.586 -2.834 -0.133 1.00 0.00 C ATOM 393 CE1 HIS A 29 -2.625 -3.343 1.730 1.00 0.00 C ATOM 394 NE2 HIS A 29 -2.228 -2.335 0.974 1.00 0.00 N ATOM 0 H HIS A 29 -0.322 -6.335 -3.039 1.00 0.00 H new ATOM 0 HA HIS A 29 -2.777 -6.354 -1.579 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.766 -6.107 -0.343 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.148 -4.866 -1.415 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -2.435 -5.406 1.511 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.150 -2.257 -0.935 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -3.158 -3.260 2.666 1.00 0.00 H new ATOM 402 N GLN A 30 -2.035 -3.658 -3.352 1.00 0.00 N ATOM 403 CA GLN A 30 -2.610 -2.463 -3.959 1.00 0.00 C ATOM 404 C GLN A 30 -3.991 -2.756 -4.535 1.00 0.00 C ATOM 405 O GLN A 30 -4.804 -1.850 -4.715 1.00 0.00 O ATOM 406 CB GLN A 30 -1.689 -1.930 -5.058 1.00 0.00 C ATOM 407 CG GLN A 30 -0.492 -1.158 -4.527 1.00 0.00 C ATOM 408 CD GLN A 30 0.105 -0.224 -5.561 1.00 0.00 C ATOM 409 OE1 GLN A 30 -0.473 -0.007 -6.626 1.00 0.00 O ATOM 410 NE2 GLN A 30 1.269 0.336 -5.252 1.00 0.00 N ATOM 0 H GLN A 30 -1.046 -3.802 -3.558 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.713 -1.705 -3.182 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.334 -2.766 -5.660 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.264 -1.282 -5.720 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.795 -0.581 -3.653 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.271 -1.862 -4.195 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.713 0.128 -4.358 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.718 0.974 -5.909 1.00 0.00 H new ATOM 419 N ARG A 31 -4.249 -4.028 -4.823 1.00 0.00 N ATOM 420 CA ARG A 31 -5.532 -4.440 -5.380 1.00 0.00 C ATOM 421 C ARG A 31 -6.669 -4.137 -4.409 1.00 0.00 C ATOM 422 O ARG A 31 -7.729 -3.654 -4.810 1.00 0.00 O ATOM 423 CB ARG A 31 -5.513 -5.934 -5.710 1.00 0.00 C ATOM 424 CG ARG A 31 -4.591 -6.291 -6.865 1.00 0.00 C ATOM 425 CD ARG A 31 -4.878 -7.686 -7.396 1.00 0.00 C ATOM 426 NE ARG A 31 -4.636 -7.785 -8.833 1.00 0.00 N ATOM 427 CZ ARG A 31 -3.423 -7.800 -9.375 1.00 0.00 C ATOM 428 NH1 ARG A 31 -2.348 -7.722 -8.603 1.00 0.00 N ATOM 429 NH2 ARG A 31 -3.284 -7.892 -10.691 1.00 0.00 N ATOM 0 H ARG A 31 -3.587 -4.790 -4.680 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.700 -3.875 -6.297 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.204 -6.489 -4.824 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.526 -6.257 -5.951 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.712 -5.563 -7.667 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.554 -6.232 -6.535 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.253 -8.409 -6.872 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.914 -7.949 -7.184 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.442 -7.846 -9.455 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.451 -7.650 -7.591 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.418 -7.734 -9.021 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.109 -7.951 -11.288 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.352 -7.903 -11.106 1.00 0.00 H new ATOM 443 N ILE A 32 -6.442 -4.425 -3.132 1.00 0.00 N ATOM 444 CA ILE A 32 -7.447 -4.183 -2.104 1.00 0.00 C ATOM 445 C ILE A 32 -7.938 -2.740 -2.145 1.00 0.00 C ATOM 446 O ILE A 32 -8.965 -2.406 -1.552 1.00 0.00 O ATOM 447 CB ILE A 32 -6.898 -4.488 -0.698 1.00 0.00 C ATOM 448 CG1 ILE A 32 -5.928 -3.391 -0.256 1.00 0.00 C ATOM 449 CG2 ILE A 32 -6.214 -5.847 -0.679 1.00 0.00 C ATOM 450 CD1 ILE A 32 -5.916 -3.161 1.239 1.00 0.00 C ATOM 0 H ILE A 32 -5.571 -4.826 -2.784 1.00 0.00 H new ATOM 0 HA ILE A 32 -8.281 -4.854 -2.312 1.00 0.00 H new ATOM 0 HB ILE A 32 -7.732 -4.513 0.003 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.922 -3.654 -0.583 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -6.193 -2.460 -0.757 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -5.831 -6.048 0.322 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -6.932 -6.620 -0.955 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -5.388 -5.849 -1.390 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -5.206 -2.370 1.480 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -6.912 -2.867 1.570 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.621 -4.080 1.746 1.00 0.00 H new ATOM 462 N HIS A 33 -7.199 -1.889 -2.849 1.00 0.00 N ATOM 463 CA HIS A 33 -7.561 -0.481 -2.969 1.00 0.00 C ATOM 464 C HIS A 33 -8.091 -0.174 -4.366 1.00 0.00 C ATOM 465 O HIS A 33 -8.041 0.968 -4.824 1.00 0.00 O ATOM 466 CB HIS A 33 -6.353 0.405 -2.663 1.00 0.00 C ATOM 467 CG HIS A 33 -5.834 0.249 -1.267 1.00 0.00 C ATOM 468 ND1 HIS A 33 -6.563 0.596 -0.149 1.00 0.00 N ATOM 469 CD2 HIS A 33 -4.650 -0.223 -0.811 1.00 0.00 C ATOM 470 CE1 HIS A 33 -5.849 0.346 0.934 1.00 0.00 C ATOM 471 NE2 HIS A 33 -4.685 -0.152 0.560 1.00 0.00 N ATOM 0 H HIS A 33 -6.346 -2.149 -3.345 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.349 -0.270 -2.246 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -5.554 0.172 -3.367 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -6.627 1.447 -2.826 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -7.506 0.985 -0.157 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.831 -0.587 -1.413 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.164 0.520 1.952 1.00 0.00 H new