USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=8 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 -170:sc= -0.911 USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= -1.52 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -1.29 X(o=-3.7,f=-3.7) USER MOD Set 1.4: A 33 HIS : no HD1:sc= 0.0421 K(o=-3.7,f=-4.3) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0437 X(o=-0.044,f=-0.044) 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=-0.00383 (180deg=-0.00383) 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 K(o=0,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 103 N PRO A 10 11.944 -1.700 0.495 1.00 0.00 N ATOM 104 CA PRO A 10 12.067 -0.697 -0.566 1.00 0.00 C ATOM 105 C PRO A 10 10.727 -0.379 -1.221 1.00 0.00 C ATOM 106 O PRO A 10 10.565 0.666 -1.851 1.00 0.00 O ATOM 107 CB PRO A 10 13.010 -1.359 -1.573 1.00 0.00 C ATOM 108 CG PRO A 10 12.838 -2.822 -1.348 1.00 0.00 C ATOM 109 CD PRO A 10 12.559 -2.985 0.121 1.00 0.00 C ATOM 0 HA PRO A 10 12.431 0.257 -0.184 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.754 -1.083 -2.596 1.00 0.00 H new ATOM 0 HB3 PRO A 10 14.043 -1.052 -1.409 1.00 0.00 H new ATOM 0 HG2 PRO A 10 12.017 -3.215 -1.947 1.00 0.00 H new ATOM 0 HG3 PRO A 10 13.735 -3.370 -1.638 1.00 0.00 H new ATOM 0 HD2 PRO A 10 11.888 -3.823 0.312 1.00 0.00 H new ATOM 0 HD3 PRO A 10 13.472 -3.173 0.685 1.00 0.00 H new ATOM 117 N TYR A 11 9.769 -1.287 -1.067 1.00 0.00 N ATOM 118 CA TYR A 11 8.443 -1.104 -1.646 1.00 0.00 C ATOM 119 C TYR A 11 7.418 -0.773 -0.565 1.00 0.00 C ATOM 120 O TYR A 11 7.376 -1.414 0.484 1.00 0.00 O ATOM 121 CB TYR A 11 8.015 -2.363 -2.402 1.00 0.00 C ATOM 122 CG TYR A 11 9.042 -2.849 -3.399 1.00 0.00 C ATOM 123 CD1 TYR A 11 9.043 -2.383 -4.708 1.00 0.00 C ATOM 124 CD2 TYR A 11 10.011 -3.775 -3.032 1.00 0.00 C ATOM 125 CE1 TYR A 11 9.979 -2.825 -5.623 1.00 0.00 C ATOM 126 CE2 TYR A 11 10.952 -4.221 -3.940 1.00 0.00 C ATOM 127 CZ TYR A 11 10.932 -3.743 -5.234 1.00 0.00 C ATOM 128 OH TYR A 11 11.867 -4.187 -6.141 1.00 0.00 O ATOM 0 H TYR A 11 9.886 -2.156 -0.547 1.00 0.00 H new ATOM 0 HA TYR A 11 8.491 -0.268 -2.344 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.814 -3.158 -1.683 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.080 -2.162 -2.925 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.299 -1.663 -5.015 1.00 0.00 H new ATOM 0 HD2 TYR A 11 10.029 -4.152 -2.020 1.00 0.00 H new ATOM 0 HE1 TYR A 11 9.965 -2.454 -6.637 1.00 0.00 H new ATOM 0 HE2 TYR A 11 11.699 -4.940 -3.638 1.00 0.00 H new ATOM 0 HH TYR A 11 12.465 -4.830 -5.706 1.00 0.00 H new ATOM 138 N GLY A 12 6.592 0.235 -0.830 1.00 0.00 N ATOM 139 CA GLY A 12 5.577 0.634 0.127 1.00 0.00 C ATOM 140 C GLY A 12 4.312 1.131 -0.542 1.00 0.00 C ATOM 141 O GLY A 12 4.356 1.673 -1.647 1.00 0.00 O ATOM 0 H GLY A 12 6.608 0.782 -1.691 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.336 -0.213 0.770 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.977 1.419 0.770 1.00 0.00 H new ATOM 145 N CYS A 13 3.178 0.945 0.127 1.00 0.00 N ATOM 146 CA CYS A 13 1.894 1.377 -0.410 1.00 0.00 C ATOM 147 C CYS A 13 1.568 2.800 0.034 1.00 0.00 C ATOM 148 O CYS A 13 1.354 3.057 1.218 1.00 0.00 O ATOM 149 CB CYS A 13 0.784 0.424 0.039 1.00 0.00 C ATOM 150 SG CYS A 13 -0.847 0.787 -0.687 1.00 0.00 S ATOM 0 H CYS A 13 3.123 0.498 1.042 1.00 0.00 H new ATOM 0 HA CYS A 13 1.960 1.362 -1.498 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.067 -0.596 -0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.703 0.464 1.125 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.755 0.070 -0.095 1.00 0.00 H new ATOM 155 N ASN A 14 1.533 3.720 -0.924 1.00 0.00 N ATOM 156 CA ASN A 14 1.233 5.117 -0.632 1.00 0.00 C ATOM 157 C ASN A 14 -0.249 5.303 -0.324 1.00 0.00 C ATOM 158 O ASN A 14 -0.625 6.176 0.458 1.00 0.00 O ATOM 159 CB ASN A 14 1.636 6.004 -1.812 1.00 0.00 C ATOM 160 CG ASN A 14 3.029 5.691 -2.322 1.00 0.00 C ATOM 161 OD1 ASN A 14 3.995 5.688 -1.558 1.00 0.00 O ATOM 162 ND2 ASN A 14 3.140 5.427 -3.618 1.00 0.00 N ATOM 0 H ASN A 14 1.709 3.523 -1.909 1.00 0.00 H new ATOM 0 HA ASN A 14 1.807 5.410 0.247 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.918 5.875 -2.622 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.590 7.050 -1.509 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.053 5.210 -4.018 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.312 5.441 -4.214 1.00 0.00 H new ATOM 169 N GLU A 15 -1.085 4.475 -0.942 1.00 0.00 N ATOM 170 CA GLU A 15 -2.526 4.549 -0.734 1.00 0.00 C ATOM 171 C GLU A 15 -2.858 4.606 0.755 1.00 0.00 C ATOM 172 O GLU A 15 -3.538 5.523 1.216 1.00 0.00 O ATOM 173 CB GLU A 15 -3.220 3.346 -1.376 1.00 0.00 C ATOM 174 CG GLU A 15 -2.898 3.174 -2.851 1.00 0.00 C ATOM 175 CD GLU A 15 -3.890 2.276 -3.564 1.00 0.00 C ATOM 176 OE1 GLU A 15 -5.046 2.707 -3.758 1.00 0.00 O ATOM 177 OE2 GLU A 15 -3.512 1.143 -3.927 1.00 0.00 O ATOM 0 H GLU A 15 -0.789 3.745 -1.591 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.889 5.462 -1.206 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.930 2.442 -0.841 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.298 3.454 -1.258 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.887 4.152 -3.333 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.896 2.757 -2.954 1.00 0.00 H new ATOM 184 N CYS A 16 -2.374 3.619 1.501 1.00 0.00 N ATOM 185 CA CYS A 16 -2.619 3.555 2.937 1.00 0.00 C ATOM 186 C CYS A 16 -1.333 3.805 3.720 1.00 0.00 C ATOM 187 O CYS A 16 -1.321 4.562 4.689 1.00 0.00 O ATOM 188 CB CYS A 16 -3.202 2.192 3.315 1.00 0.00 C ATOM 189 SG CYS A 16 -2.034 0.807 3.133 1.00 0.00 S ATOM 0 H CYS A 16 -1.810 2.852 1.135 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.337 4.334 3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.546 2.230 4.349 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.077 1.999 2.695 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.618 -0.302 3.478 1.00 0.00 H new ATOM 194 N GLY A 17 -0.251 3.163 3.290 1.00 0.00 N ATOM 195 CA GLY A 17 1.025 3.329 3.962 1.00 0.00 C ATOM 196 C GLY A 17 1.657 2.004 4.342 1.00 0.00 C ATOM 197 O GLY A 17 2.560 1.955 5.178 1.00 0.00 O ATOM 0 H GLY A 17 -0.235 2.532 2.489 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.705 3.879 3.312 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.884 3.931 4.859 1.00 0.00 H new ATOM 201 N LYS A 18 1.180 0.926 3.730 1.00 0.00 N ATOM 202 CA LYS A 18 1.702 -0.407 4.008 1.00 0.00 C ATOM 203 C LYS A 18 3.149 -0.533 3.541 1.00 0.00 C ATOM 204 O LYS A 18 3.623 0.270 2.737 1.00 0.00 O ATOM 205 CB LYS A 18 0.839 -1.469 3.323 1.00 0.00 C ATOM 206 CG LYS A 18 0.798 -2.792 4.068 1.00 0.00 C ATOM 207 CD LYS A 18 0.012 -2.679 5.363 1.00 0.00 C ATOM 208 CE LYS A 18 0.530 -3.646 6.416 1.00 0.00 C ATOM 209 NZ LYS A 18 -0.059 -3.375 7.756 1.00 0.00 N ATOM 0 H LYS A 18 0.432 0.949 3.037 1.00 0.00 H new ATOM 0 HA LYS A 18 1.672 -0.564 5.086 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.177 -1.088 3.219 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.219 -1.640 2.316 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.347 -3.554 3.433 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.815 -3.119 4.286 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.077 -1.659 5.741 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.041 -2.881 5.169 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.297 -4.668 6.117 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.616 -3.571 6.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.319 -4.055 8.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.185 -2.409 8.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.093 -3.471 7.706 1.00 0.00 H new ATOM 223 N ASP A 19 3.844 -1.545 4.049 1.00 0.00 N ATOM 224 CA ASP A 19 5.235 -1.777 3.681 1.00 0.00 C ATOM 225 C ASP A 19 5.458 -3.235 3.290 1.00 0.00 C ATOM 226 O ASP A 19 5.056 -4.150 4.009 1.00 0.00 O ATOM 227 CB ASP A 19 6.161 -1.400 4.839 1.00 0.00 C ATOM 228 CG ASP A 19 5.591 -0.288 5.697 1.00 0.00 C ATOM 229 OD1 ASP A 19 5.222 0.765 5.136 1.00 0.00 O ATOM 230 OD2 ASP A 19 5.512 -0.471 6.929 1.00 0.00 O ATOM 0 H ASP A 19 3.466 -2.217 4.717 1.00 0.00 H new ATOM 0 HA ASP A 19 5.467 -1.149 2.821 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.339 -2.279 5.459 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.127 -1.089 4.442 1.00 0.00 H new ATOM 235 N PHE A 20 6.100 -3.444 2.145 1.00 0.00 N ATOM 236 CA PHE A 20 6.374 -4.790 1.657 1.00 0.00 C ATOM 237 C PHE A 20 7.834 -4.929 1.234 1.00 0.00 C ATOM 238 O PHE A 20 8.463 -3.959 0.810 1.00 0.00 O ATOM 239 CB PHE A 20 5.456 -5.126 0.480 1.00 0.00 C ATOM 240 CG PHE A 20 4.003 -4.874 0.763 1.00 0.00 C ATOM 241 CD1 PHE A 20 3.213 -5.860 1.333 1.00 0.00 C ATOM 242 CD2 PHE A 20 3.426 -3.652 0.459 1.00 0.00 C ATOM 243 CE1 PHE A 20 1.875 -5.631 1.595 1.00 0.00 C ATOM 244 CE2 PHE A 20 2.089 -3.417 0.719 1.00 0.00 C ATOM 245 CZ PHE A 20 1.312 -4.409 1.287 1.00 0.00 C ATOM 0 H PHE A 20 6.440 -2.698 1.538 1.00 0.00 H new ATOM 0 HA PHE A 20 6.181 -5.490 2.470 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.757 -4.536 -0.385 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.590 -6.174 0.213 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.648 -6.818 1.575 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.028 -2.874 0.014 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.271 -6.408 2.040 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.652 -2.459 0.479 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.267 -4.228 1.489 1.00 0.00 H new ATOM 255 N SER A 21 8.366 -6.141 1.352 1.00 0.00 N ATOM 256 CA SER A 21 9.752 -6.406 0.987 1.00 0.00 C ATOM 257 C SER A 21 9.879 -6.663 -0.512 1.00 0.00 C ATOM 258 O SER A 21 10.807 -6.179 -1.160 1.00 0.00 O ATOM 259 CB SER A 21 10.288 -7.607 1.769 1.00 0.00 C ATOM 260 OG SER A 21 10.542 -7.264 3.120 1.00 0.00 O ATOM 0 H SER A 21 7.858 -6.955 1.698 1.00 0.00 H new ATOM 0 HA SER A 21 10.343 -5.525 1.239 1.00 0.00 H new ATOM 0 HB2 SER A 21 9.567 -8.423 1.727 1.00 0.00 H new ATOM 0 HB3 SER A 21 11.205 -7.968 1.304 1.00 0.00 H new ATOM 0 HG SER A 21 10.882 -8.049 3.598 1.00 0.00 H new ATOM 266 N SER A 22 8.939 -7.430 -1.056 1.00 0.00 N ATOM 267 CA SER A 22 8.946 -7.755 -2.477 1.00 0.00 C ATOM 268 C SER A 22 7.987 -6.852 -3.247 1.00 0.00 C ATOM 269 O SER A 22 6.990 -6.377 -2.702 1.00 0.00 O ATOM 270 CB SER A 22 8.562 -9.221 -2.688 1.00 0.00 C ATOM 271 OG SER A 22 9.186 -9.750 -3.845 1.00 0.00 O ATOM 0 H SER A 22 8.163 -7.838 -0.534 1.00 0.00 H new ATOM 0 HA SER A 22 9.955 -7.591 -2.856 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.852 -9.806 -1.815 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.480 -9.307 -2.783 1.00 0.00 H new ATOM 0 HG SER A 22 8.926 -10.688 -3.957 1.00 0.00 H new ATOM 277 N LYS A 23 8.297 -6.617 -4.517 1.00 0.00 N ATOM 278 CA LYS A 23 7.464 -5.772 -5.365 1.00 0.00 C ATOM 279 C LYS A 23 6.116 -6.432 -5.636 1.00 0.00 C ATOM 280 O LYS A 23 5.085 -5.763 -5.685 1.00 0.00 O ATOM 281 CB LYS A 23 8.177 -5.481 -6.687 1.00 0.00 C ATOM 282 CG LYS A 23 7.331 -4.695 -7.674 1.00 0.00 C ATOM 283 CD LYS A 23 8.150 -4.233 -8.867 1.00 0.00 C ATOM 284 CE LYS A 23 7.262 -3.877 -10.049 1.00 0.00 C ATOM 285 NZ LYS A 23 7.016 -5.051 -10.932 1.00 0.00 N ATOM 0 H LYS A 23 9.120 -7.000 -4.982 1.00 0.00 H new ATOM 0 HA LYS A 23 7.289 -4.833 -4.839 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.092 -4.925 -6.482 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.473 -6.424 -7.146 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.503 -5.314 -8.018 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.896 -3.830 -7.173 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.748 -3.366 -8.585 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.847 -5.019 -9.158 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.310 -3.491 -9.685 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.729 -3.080 -10.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.407 -4.767 -11.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.922 -5.404 -11.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.547 -5.803 -10.387 1.00 0.00 H new ATOM 299 N SER A 24 6.133 -7.750 -5.810 1.00 0.00 N ATOM 300 CA SER A 24 4.912 -8.501 -6.079 1.00 0.00 C ATOM 301 C SER A 24 3.903 -8.320 -4.948 1.00 0.00 C ATOM 302 O SER A 24 2.761 -7.923 -5.177 1.00 0.00 O ATOM 303 CB SER A 24 5.230 -9.986 -6.261 1.00 0.00 C ATOM 304 OG SER A 24 4.299 -10.604 -7.131 1.00 0.00 O ATOM 0 H SER A 24 6.978 -8.319 -5.770 1.00 0.00 H new ATOM 0 HA SER A 24 4.474 -8.116 -7.000 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.237 -10.099 -6.662 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.214 -10.486 -5.292 1.00 0.00 H new ATOM 0 HG SER A 24 4.525 -11.552 -7.232 1.00 0.00 H new ATOM 310 N TYR A 25 4.335 -8.616 -3.727 1.00 0.00 N ATOM 311 CA TYR A 25 3.470 -8.489 -2.559 1.00 0.00 C ATOM 312 C TYR A 25 2.700 -7.173 -2.592 1.00 0.00 C ATOM 313 O TYR A 25 1.527 -7.116 -2.219 1.00 0.00 O ATOM 314 CB TYR A 25 4.296 -8.577 -1.275 1.00 0.00 C ATOM 315 CG TYR A 25 4.905 -9.941 -1.039 1.00 0.00 C ATOM 316 CD1 TYR A 25 4.125 -11.090 -1.094 1.00 0.00 C ATOM 317 CD2 TYR A 25 6.258 -10.081 -0.759 1.00 0.00 C ATOM 318 CE1 TYR A 25 4.677 -12.338 -0.878 1.00 0.00 C ATOM 319 CE2 TYR A 25 6.819 -11.325 -0.543 1.00 0.00 C ATOM 320 CZ TYR A 25 6.024 -12.450 -0.604 1.00 0.00 C ATOM 321 OH TYR A 25 6.577 -13.692 -0.388 1.00 0.00 O ATOM 0 H TYR A 25 5.278 -8.945 -3.520 1.00 0.00 H new ATOM 0 HA TYR A 25 2.753 -9.309 -2.579 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.093 -7.834 -1.314 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.662 -8.320 -0.427 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.070 -11.006 -1.309 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.883 -9.202 -0.709 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.057 -13.221 -0.923 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.873 -11.416 -0.328 1.00 0.00 H new ATOM 0 HH TYR A 25 7.536 -13.597 -0.209 1.00 0.00 H new ATOM 331 N LEU A 26 3.367 -6.116 -3.042 1.00 0.00 N ATOM 332 CA LEU A 26 2.746 -4.798 -3.126 1.00 0.00 C ATOM 333 C LEU A 26 1.673 -4.769 -4.209 1.00 0.00 C ATOM 334 O LEU A 26 0.504 -4.499 -3.931 1.00 0.00 O ATOM 335 CB LEU A 26 3.804 -3.731 -3.412 1.00 0.00 C ATOM 336 CG LEU A 26 3.276 -2.350 -3.803 1.00 0.00 C ATOM 337 CD1 LEU A 26 2.459 -1.751 -2.670 1.00 0.00 C ATOM 338 CD2 LEU A 26 4.426 -1.427 -4.180 1.00 0.00 C ATOM 0 H LEU A 26 4.338 -6.145 -3.354 1.00 0.00 H new ATOM 0 HA LEU A 26 2.274 -4.585 -2.167 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.429 -3.621 -2.526 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.448 -4.092 -4.214 1.00 0.00 H new ATOM 0 HG LEU A 26 2.627 -2.462 -4.671 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.092 -0.769 -2.966 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.614 -2.402 -2.447 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.085 -1.652 -1.783 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.032 -0.449 -4.455 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.101 -1.320 -3.330 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.970 -1.850 -5.024 1.00 0.00 H new ATOM 350 N ILE A 27 2.077 -5.052 -5.443 1.00 0.00 N ATOM 351 CA ILE A 27 1.149 -5.062 -6.567 1.00 0.00 C ATOM 352 C ILE A 27 -0.126 -5.823 -6.220 1.00 0.00 C ATOM 353 O ILE A 27 -1.224 -5.427 -6.613 1.00 0.00 O ATOM 354 CB ILE A 27 1.787 -5.694 -7.818 1.00 0.00 C ATOM 355 CG1 ILE A 27 3.017 -4.893 -8.250 1.00 0.00 C ATOM 356 CG2 ILE A 27 0.772 -5.770 -8.949 1.00 0.00 C ATOM 357 CD1 ILE A 27 3.808 -5.552 -9.358 1.00 0.00 C ATOM 0 H ILE A 27 3.041 -5.277 -5.690 1.00 0.00 H new ATOM 0 HA ILE A 27 0.902 -4.022 -6.782 1.00 0.00 H new ATOM 0 HB ILE A 27 2.105 -6.707 -7.573 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.699 -3.904 -8.580 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.667 -4.747 -7.387 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.238 -6.219 -9.826 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.076 -6.379 -8.637 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.426 -4.766 -9.196 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.665 -4.929 -9.613 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.156 -6.530 -9.025 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.173 -5.673 -10.236 1.00 0.00 H new ATOM 369 N VAL A 28 0.026 -6.916 -5.480 1.00 0.00 N ATOM 370 CA VAL A 28 -1.113 -7.732 -5.077 1.00 0.00 C ATOM 371 C VAL A 28 -1.966 -7.010 -4.040 1.00 0.00 C ATOM 372 O VAL A 28 -3.195 -7.065 -4.084 1.00 0.00 O ATOM 373 CB VAL A 28 -0.659 -9.086 -4.501 1.00 0.00 C ATOM 374 CG1 VAL A 28 -1.858 -9.902 -4.046 1.00 0.00 C ATOM 375 CG2 VAL A 28 0.162 -9.853 -5.527 1.00 0.00 C ATOM 0 H VAL A 28 0.928 -7.257 -5.147 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.708 -7.909 -5.973 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.028 -8.899 -3.632 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.517 -10.855 -3.642 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.400 -9.354 -3.275 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.518 -10.083 -4.894 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.475 -10.807 -5.103 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.442 -10.032 -6.417 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.043 -9.270 -5.797 1.00 0.00 H new ATOM 385 N HIS A 29 -1.305 -6.333 -3.106 1.00 0.00 N ATOM 386 CA HIS A 29 -2.003 -5.598 -2.057 1.00 0.00 C ATOM 387 C HIS A 29 -2.787 -4.427 -2.642 1.00 0.00 C ATOM 388 O HIS A 29 -3.985 -4.289 -2.401 1.00 0.00 O ATOM 389 CB HIS A 29 -1.008 -5.090 -1.013 1.00 0.00 C ATOM 390 CG HIS A 29 -1.594 -4.091 -0.063 1.00 0.00 C ATOM 391 ND1 HIS A 29 -2.212 -4.448 1.117 1.00 0.00 N ATOM 392 CD2 HIS A 29 -1.652 -2.740 -0.123 1.00 0.00 C ATOM 393 CE1 HIS A 29 -2.627 -3.360 1.740 1.00 0.00 C ATOM 394 NE2 HIS A 29 -2.299 -2.310 1.009 1.00 0.00 N ATOM 0 H HIS A 29 -0.288 -6.278 -3.054 1.00 0.00 H new ATOM 0 HA HIS A 29 -2.706 -6.279 -1.577 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.625 -5.938 -0.445 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.157 -4.638 -1.523 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -2.330 -5.403 1.456 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.262 -2.117 -0.914 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -3.146 -3.333 2.687 1.00 0.00 H new ATOM 402 N GLN A 30 -2.101 -3.588 -3.411 1.00 0.00 N ATOM 403 CA GLN A 30 -2.734 -2.428 -4.029 1.00 0.00 C ATOM 404 C GLN A 30 -4.103 -2.792 -4.594 1.00 0.00 C ATOM 405 O GLN A 30 -4.957 -1.926 -4.783 1.00 0.00 O ATOM 406 CB GLN A 30 -1.843 -1.866 -5.139 1.00 0.00 C ATOM 407 CG GLN A 30 -0.758 -0.930 -4.633 1.00 0.00 C ATOM 408 CD GLN A 30 -0.226 -0.013 -5.716 1.00 0.00 C ATOM 409 OE1 GLN A 30 -0.410 -0.269 -6.907 1.00 0.00 O ATOM 410 NE2 GLN A 30 0.438 1.062 -5.309 1.00 0.00 N ATOM 0 H GLN A 30 -1.108 -3.689 -3.621 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.869 -1.666 -3.261 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.377 -2.694 -5.673 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.465 -1.333 -5.858 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.155 -0.328 -3.816 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.063 -1.519 -4.225 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.567 1.235 -4.312 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.819 1.715 -5.993 1.00 0.00 H new ATOM 419 N ARG A 31 -4.304 -4.078 -4.862 1.00 0.00 N ATOM 420 CA ARG A 31 -5.569 -4.556 -5.407 1.00 0.00 C ATOM 421 C ARG A 31 -6.716 -4.285 -4.438 1.00 0.00 C ATOM 422 O ARG A 31 -7.798 -3.861 -4.845 1.00 0.00 O ATOM 423 CB ARG A 31 -5.486 -6.053 -5.709 1.00 0.00 C ATOM 424 CG ARG A 31 -4.454 -6.405 -6.768 1.00 0.00 C ATOM 425 CD ARG A 31 -4.668 -7.809 -7.310 1.00 0.00 C ATOM 426 NE ARG A 31 -3.435 -8.385 -7.840 1.00 0.00 N ATOM 427 CZ ARG A 31 -3.372 -9.578 -8.421 1.00 0.00 C ATOM 428 NH1 ARG A 31 -4.465 -10.317 -8.548 1.00 0.00 N ATOM 429 NH2 ARG A 31 -2.212 -10.034 -8.879 1.00 0.00 N ATOM 0 H ARG A 31 -3.607 -4.807 -4.711 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.763 -4.016 -6.333 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.247 -6.588 -4.790 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.465 -6.404 -6.037 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.510 -5.686 -7.585 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.453 -6.327 -6.343 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.055 -8.449 -6.517 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.423 -7.783 -8.096 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.575 -7.842 -7.760 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.359 -9.970 -8.199 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.413 -11.232 -8.995 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.369 -9.468 -8.785 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.164 -10.950 -9.325 1.00 0.00 H new ATOM 443 N ILE A 32 -6.471 -4.531 -3.155 1.00 0.00 N ATOM 444 CA ILE A 32 -7.482 -4.313 -2.129 1.00 0.00 C ATOM 445 C ILE A 32 -7.951 -2.862 -2.119 1.00 0.00 C ATOM 446 O ILE A 32 -8.931 -2.519 -1.456 1.00 0.00 O ATOM 447 CB ILE A 32 -6.953 -4.680 -0.730 1.00 0.00 C ATOM 448 CG1 ILE A 32 -5.948 -3.631 -0.250 1.00 0.00 C ATOM 449 CG2 ILE A 32 -6.317 -6.062 -0.750 1.00 0.00 C ATOM 450 CD1 ILE A 32 -5.982 -3.401 1.245 1.00 0.00 C ATOM 0 H ILE A 32 -5.581 -4.882 -2.802 1.00 0.00 H new ATOM 0 HA ILE A 32 -8.323 -4.962 -2.372 1.00 0.00 H new ATOM 0 HB ILE A 32 -7.791 -4.698 -0.033 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.944 -3.942 -0.539 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -6.148 -2.688 -0.759 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -5.948 -6.307 0.246 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.060 -6.800 -1.054 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -5.487 -6.070 -1.457 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -5.244 -2.645 1.514 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -6.975 -3.059 1.538 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.752 -4.333 1.762 1.00 0.00 H new ATOM 462 N HIS A 33 -7.245 -2.013 -2.859 1.00 0.00 N ATOM 463 CA HIS A 33 -7.590 -0.598 -2.937 1.00 0.00 C ATOM 464 C HIS A 33 -8.245 -0.271 -4.276 1.00 0.00 C ATOM 465 O HIS A 33 -9.046 0.659 -4.377 1.00 0.00 O ATOM 466 CB HIS A 33 -6.343 0.265 -2.742 1.00 0.00 C ATOM 467 CG HIS A 33 -5.773 0.192 -1.359 1.00 0.00 C ATOM 468 ND1 HIS A 33 -6.429 0.680 -0.249 1.00 0.00 N ATOM 469 CD2 HIS A 33 -4.603 -0.319 -0.909 1.00 0.00 C ATOM 470 CE1 HIS A 33 -5.686 0.475 0.824 1.00 0.00 C ATOM 471 NE2 HIS A 33 -4.573 -0.130 0.451 1.00 0.00 N ATOM 0 H HIS A 33 -6.431 -2.280 -3.413 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.302 -0.379 -2.141 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -5.581 -0.046 -3.457 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -6.590 1.302 -2.970 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.836 -0.788 -1.508 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -5.945 0.755 1.835 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -3.814 -0.411 1.072 1.00 0.00 H new