USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 186 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 17 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 19 SER OG : rot -135:sc= 0.568 USER MOD Set 1.3: A 24 ASN : amide:sc= 0.0854 K(o=0.65,f=-0.32) USER MOD Set 2.1: A 12 CYS SG : rot -159:sc= 2.55 USER MOD Set 2.2: A 15 CYS SG : rot 145:sc= 1.41 USER MOD Set 2.3: A 28 HIS : no HE2:sc= 0.824 K(o=5.1,f=-1) USER MOD Set 2.4: A 32 HIS : no HD1:sc= 0.35 K(o=5.1,f=-0.91) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0.774 K(o=0.77,f=-6.6!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N TYR A 10 -5.452 4.203 1.823 1.00 0.00 N ATOM 105 CA TYR A 10 -3.992 4.179 1.804 1.00 0.00 C ATOM 106 C TYR A 10 -3.489 3.418 0.571 1.00 0.00 C ATOM 107 O TYR A 10 -3.406 2.189 0.582 1.00 0.00 O ATOM 108 CB TYR A 10 -3.464 3.587 3.116 1.00 0.00 C ATOM 109 CG TYR A 10 -3.942 4.308 4.359 1.00 0.00 C ATOM 110 CD1 TYR A 10 -3.384 5.551 4.713 1.00 0.00 C ATOM 111 CD2 TYR A 10 -4.980 3.756 5.134 1.00 0.00 C ATOM 112 CE1 TYR A 10 -3.867 6.243 5.840 1.00 0.00 C ATOM 113 CE2 TYR A 10 -5.457 4.439 6.266 1.00 0.00 C ATOM 114 CZ TYR A 10 -4.901 5.687 6.625 1.00 0.00 C ATOM 115 OH TYR A 10 -5.362 6.362 7.713 1.00 0.00 O ATOM 0 HA TYR A 10 -3.607 5.196 1.728 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.766 2.541 3.177 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.374 3.603 3.096 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.586 5.973 4.121 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.411 2.805 4.858 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.446 7.202 6.105 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.249 4.010 6.862 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.074 5.843 8.142 1.00 0.00 H new ATOM 125 N LYS A 11 -3.172 4.149 -0.503 1.00 0.00 N ATOM 126 CA LYS A 11 -2.777 3.598 -1.811 1.00 0.00 C ATOM 127 C LYS A 11 -1.286 3.781 -2.111 1.00 0.00 C ATOM 128 O LYS A 11 -0.683 4.778 -1.705 1.00 0.00 O ATOM 129 CB LYS A 11 -3.636 4.188 -2.942 1.00 0.00 C ATOM 130 CG LYS A 11 -5.152 4.043 -2.721 1.00 0.00 C ATOM 131 CD LYS A 11 -5.915 4.274 -4.036 1.00 0.00 C ATOM 132 CE LYS A 11 -7.433 4.432 -3.858 1.00 0.00 C ATOM 133 NZ LYS A 11 -8.092 3.207 -3.336 1.00 0.00 N ATOM 0 H LYS A 11 -3.182 5.169 -0.490 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.957 2.524 -1.758 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.395 5.245 -3.053 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.368 3.700 -3.879 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.375 3.049 -2.335 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.486 4.759 -1.970 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.521 5.168 -4.520 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.723 3.437 -4.707 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.628 5.260 -3.177 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.879 4.696 -4.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.113 3.377 -3.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.934 2.419 -3.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.691 2.966 -2.407 1.00 0.00 H new ATOM 147 N CYS A 12 -0.709 2.839 -2.858 1.00 0.00 N ATOM 148 CA CYS A 12 0.681 2.897 -3.315 1.00 0.00 C ATOM 149 C CYS A 12 0.889 4.007 -4.381 1.00 0.00 C ATOM 150 O CYS A 12 0.053 4.158 -5.282 1.00 0.00 O ATOM 151 CB CYS A 12 1.090 1.507 -3.812 1.00 0.00 C ATOM 152 SG CYS A 12 2.821 1.488 -4.363 1.00 0.00 S ATOM 0 H CYS A 12 -1.201 2.001 -3.168 1.00 0.00 H new ATOM 0 HA CYS A 12 1.332 3.173 -2.485 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.952 0.778 -3.014 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.441 1.207 -4.634 1.00 0.00 H new ATOM 0 HG CYS A 12 3.013 0.476 -5.156 1.00 0.00 H new ATOM 157 N PRO A 13 1.999 4.773 -4.327 1.00 0.00 N ATOM 158 CA PRO A 13 2.409 5.703 -5.382 1.00 0.00 C ATOM 159 C PRO A 13 2.762 5.020 -6.715 1.00 0.00 C ATOM 160 O PRO A 13 2.713 5.673 -7.762 1.00 0.00 O ATOM 161 CB PRO A 13 3.648 6.431 -4.836 1.00 0.00 C ATOM 162 CG PRO A 13 3.590 6.218 -3.327 1.00 0.00 C ATOM 163 CD PRO A 13 2.909 4.860 -3.203 1.00 0.00 C ATOM 0 HA PRO A 13 1.577 6.369 -5.612 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.566 6.022 -5.258 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.627 7.491 -5.087 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.584 6.214 -2.881 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.020 7.003 -2.829 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.640 4.052 -3.228 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.373 4.776 -2.258 1.00 0.00 H new ATOM 171 N GLN A 14 3.150 3.738 -6.688 1.00 0.00 N ATOM 172 CA GLN A 14 3.693 3.006 -7.845 1.00 0.00 C ATOM 173 C GLN A 14 2.779 1.872 -8.348 1.00 0.00 C ATOM 174 O GLN A 14 2.818 1.551 -9.540 1.00 0.00 O ATOM 175 CB GLN A 14 5.095 2.462 -7.509 1.00 0.00 C ATOM 176 CG GLN A 14 6.107 3.571 -7.165 1.00 0.00 C ATOM 177 CD GLN A 14 7.551 3.076 -7.031 1.00 0.00 C ATOM 178 OE1 GLN A 14 7.921 1.969 -7.400 1.00 0.00 O ATOM 179 NE2 GLN A 14 8.442 3.895 -6.512 1.00 0.00 N ATOM 0 H GLN A 14 3.095 3.167 -5.845 1.00 0.00 H new ATOM 0 HA GLN A 14 3.756 3.722 -8.664 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.019 1.774 -6.667 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.468 1.888 -8.357 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.067 4.338 -7.938 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.808 4.045 -6.230 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.159 4.823 -6.197 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.415 3.601 -6.425 1.00 0.00 H new ATOM 188 N CYS A 15 1.949 1.292 -7.474 1.00 0.00 N ATOM 189 CA CYS A 15 1.054 0.165 -7.782 1.00 0.00 C ATOM 190 C CYS A 15 -0.437 0.558 -7.721 1.00 0.00 C ATOM 191 O CYS A 15 -0.809 1.646 -7.277 1.00 0.00 O ATOM 192 CB CYS A 15 1.307 -1.001 -6.801 1.00 0.00 C ATOM 193 SG CYS A 15 3.067 -1.353 -6.505 1.00 0.00 S ATOM 0 H CYS A 15 1.877 1.601 -6.504 1.00 0.00 H new ATOM 0 HA CYS A 15 1.279 -0.142 -8.804 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.828 -0.771 -5.849 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.828 -1.900 -7.190 1.00 0.00 H new ATOM 0 HG CYS A 15 3.233 -1.725 -5.271 1.00 0.00 H new ATOM 198 N SER A 16 -1.302 -0.390 -8.091 1.00 0.00 N ATOM 199 CA SER A 16 -2.751 -0.336 -7.842 1.00 0.00 C ATOM 200 C SER A 16 -3.111 -0.760 -6.399 1.00 0.00 C ATOM 201 O SER A 16 -4.285 -0.768 -6.025 1.00 0.00 O ATOM 202 CB SER A 16 -3.479 -1.205 -8.871 1.00 0.00 C ATOM 203 OG SER A 16 -3.048 -2.553 -8.771 1.00 0.00 O ATOM 0 H SER A 16 -1.012 -1.235 -8.582 1.00 0.00 H new ATOM 0 HA SER A 16 -3.077 0.699 -7.950 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.555 -1.147 -8.709 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.287 -0.828 -9.876 1.00 0.00 H new ATOM 0 HG SER A 16 -3.522 -3.098 -9.433 1.00 0.00 H new ATOM 209 N TYR A 17 -2.105 -1.109 -5.581 1.00 0.00 N ATOM 210 CA TYR A 17 -2.233 -1.538 -4.186 1.00 0.00 C ATOM 211 C TYR A 17 -2.977 -0.506 -3.327 1.00 0.00 C ATOM 212 O TYR A 17 -2.679 0.691 -3.388 1.00 0.00 O ATOM 213 CB TYR A 17 -0.833 -1.811 -3.610 1.00 0.00 C ATOM 214 CG TYR A 17 -0.797 -2.141 -2.127 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.732 -1.107 -1.167 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.836 -3.484 -1.705 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.724 -1.413 0.204 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.803 -3.795 -0.332 1.00 0.00 C ATOM 219 CZ TYR A 17 -0.746 -2.757 0.624 1.00 0.00 C ATOM 220 OH TYR A 17 -0.712 -3.040 1.950 1.00 0.00 O ATOM 0 H TYR A 17 -1.134 -1.098 -5.894 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.828 -2.451 -4.165 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.386 -2.638 -4.161 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.208 -0.936 -3.786 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.688 -0.077 -1.488 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.891 -4.277 -2.436 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.701 -0.618 0.935 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.821 -4.826 -0.010 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.734 -4.011 2.078 1.00 0.00 H new ATOM 230 N ALA A 18 -3.903 -0.982 -2.492 1.00 0.00 N ATOM 231 CA ALA A 18 -4.607 -0.185 -1.492 1.00 0.00 C ATOM 232 C ALA A 18 -4.827 -0.962 -0.180 1.00 0.00 C ATOM 233 O ALA A 18 -4.996 -2.184 -0.189 1.00 0.00 O ATOM 234 CB ALA A 18 -5.927 0.310 -2.095 1.00 0.00 C ATOM 0 H ALA A 18 -4.190 -1.961 -2.495 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.991 0.674 -1.224 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.463 0.907 -1.357 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.719 0.920 -2.974 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.539 -0.545 -2.383 1.00 0.00 H new ATOM 240 N SER A 19 -4.875 -0.238 0.939 1.00 0.00 N ATOM 241 CA SER A 19 -5.111 -0.758 2.292 1.00 0.00 C ATOM 242 C SER A 19 -6.045 0.143 3.114 1.00 0.00 C ATOM 243 O SER A 19 -6.148 1.347 2.872 1.00 0.00 O ATOM 244 CB SER A 19 -3.766 -0.912 3.008 1.00 0.00 C ATOM 245 OG SER A 19 -3.962 -1.447 4.306 1.00 0.00 O ATOM 0 H SER A 19 -4.745 0.774 0.929 1.00 0.00 H new ATOM 0 HA SER A 19 -5.607 -1.724 2.198 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.112 -1.566 2.432 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.269 0.056 3.077 1.00 0.00 H new ATOM 0 HG SER A 19 -3.426 -0.942 4.952 1.00 0.00 H new ATOM 251 N ALA A 20 -6.709 -0.445 4.114 1.00 0.00 N ATOM 252 CA ALA A 20 -7.476 0.255 5.151 1.00 0.00 C ATOM 253 C ALA A 20 -6.605 0.691 6.356 1.00 0.00 C ATOM 254 O ALA A 20 -7.089 1.388 7.250 1.00 0.00 O ATOM 255 CB ALA A 20 -8.634 -0.658 5.577 1.00 0.00 C ATOM 0 H ALA A 20 -6.728 -1.458 4.228 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.865 1.187 4.740 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.223 -0.163 6.349 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.268 -0.868 4.715 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.235 -1.593 5.970 1.00 0.00 H new ATOM 261 N ILE A 21 -5.328 0.287 6.379 1.00 0.00 N ATOM 262 CA ILE A 21 -4.345 0.543 7.447 1.00 0.00 C ATOM 263 C ILE A 21 -3.054 1.112 6.836 1.00 0.00 C ATOM 264 O ILE A 21 -2.463 0.496 5.942 1.00 0.00 O ATOM 265 CB ILE A 21 -4.056 -0.756 8.245 1.00 0.00 C ATOM 266 CG1 ILE A 21 -5.348 -1.423 8.778 1.00 0.00 C ATOM 267 CG2 ILE A 21 -3.089 -0.463 9.411 1.00 0.00 C ATOM 268 CD1 ILE A 21 -5.109 -2.767 9.479 1.00 0.00 C ATOM 0 H ILE A 21 -4.929 -0.256 5.614 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.756 1.276 8.142 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.591 -1.460 7.554 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.836 -0.742 9.475 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.036 -1.575 7.947 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.895 -1.383 9.963 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -2.151 -0.072 9.016 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.537 0.273 10.079 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.060 -3.172 9.824 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.650 -3.466 8.779 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.446 -2.620 10.332 1.00 0.00 H new ATOM 280 N LYS A 22 -2.573 2.248 7.357 1.00 0.00 N ATOM 281 CA LYS A 22 -1.366 2.948 6.870 1.00 0.00 C ATOM 282 C LYS A 22 -0.075 2.141 7.060 1.00 0.00 C ATOM 283 O LYS A 22 0.803 2.169 6.202 1.00 0.00 O ATOM 284 CB LYS A 22 -1.279 4.317 7.569 1.00 0.00 C ATOM 285 CG LYS A 22 -0.261 5.254 6.899 1.00 0.00 C ATOM 286 CD LYS A 22 -0.261 6.635 7.571 1.00 0.00 C ATOM 287 CE LYS A 22 0.748 7.560 6.878 1.00 0.00 C ATOM 288 NZ LYS A 22 0.779 8.906 7.509 1.00 0.00 N ATOM 0 H LYS A 22 -3.017 2.720 8.145 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.462 3.079 5.792 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.262 4.788 7.562 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.002 4.172 8.613 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.736 4.817 6.958 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.500 5.360 5.841 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.259 7.071 7.523 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.008 6.534 8.626 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.742 7.114 6.922 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.489 7.658 5.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.471 9.505 7.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.163 9.341 7.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.051 8.815 8.509 1.00 0.00 H new ATOM 302 N ALA A 23 0.032 1.375 8.147 1.00 0.00 N ATOM 303 CA ALA A 23 1.193 0.525 8.430 1.00 0.00 C ATOM 304 C ALA A 23 1.366 -0.632 7.424 1.00 0.00 C ATOM 305 O ALA A 23 2.490 -1.036 7.125 1.00 0.00 O ATOM 306 CB ALA A 23 1.059 -0.001 9.859 1.00 0.00 C ATOM 0 H ALA A 23 -0.692 1.326 8.864 1.00 0.00 H new ATOM 0 HA ALA A 23 2.094 1.129 8.324 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.912 -0.637 10.094 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.030 0.838 10.554 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.139 -0.579 9.949 1.00 0.00 H new ATOM 312 N ASN A 24 0.272 -1.132 6.842 1.00 0.00 N ATOM 313 CA ASN A 24 0.317 -2.138 5.778 1.00 0.00 C ATOM 314 C ASN A 24 0.939 -1.547 4.492 1.00 0.00 C ATOM 315 O ASN A 24 1.826 -2.152 3.887 1.00 0.00 O ATOM 316 CB ASN A 24 -1.124 -2.620 5.560 1.00 0.00 C ATOM 317 CG ASN A 24 -1.273 -3.960 4.860 1.00 0.00 C ATOM 318 OD1 ASN A 24 -0.367 -4.778 4.780 1.00 0.00 O ATOM 319 ND2 ASN A 24 -2.459 -4.238 4.366 1.00 0.00 N ATOM 0 H ASN A 24 -0.674 -0.849 7.097 1.00 0.00 H new ATOM 0 HA ASN A 24 0.950 -2.981 6.054 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.618 -2.681 6.530 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.655 -1.866 4.979 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.625 -5.137 3.915 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.213 -3.554 4.434 1.00 0.00 H new ATOM 326 N LEU A 25 0.558 -0.306 4.140 1.00 0.00 N ATOM 327 CA LEU A 25 1.176 0.462 3.057 1.00 0.00 C ATOM 328 C LEU A 25 2.649 0.789 3.366 1.00 0.00 C ATOM 329 O LEU A 25 3.489 0.692 2.478 1.00 0.00 O ATOM 330 CB LEU A 25 0.348 1.737 2.794 1.00 0.00 C ATOM 331 CG LEU A 25 0.965 2.660 1.724 1.00 0.00 C ATOM 332 CD1 LEU A 25 1.055 1.971 0.364 1.00 0.00 C ATOM 333 CD2 LEU A 25 0.136 3.931 1.567 1.00 0.00 C ATOM 0 H LEU A 25 -0.198 0.193 4.609 1.00 0.00 H new ATOM 0 HA LEU A 25 1.179 -0.144 2.151 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.656 1.451 2.481 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.245 2.293 3.726 1.00 0.00 H new ATOM 0 HG LEU A 25 1.971 2.906 2.064 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.495 2.655 -0.362 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.678 1.081 0.448 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.056 1.685 0.034 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.588 4.569 0.807 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.878 3.669 1.264 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.105 4.465 2.517 1.00 0.00 H new ATOM 345 N ASN A 26 2.987 1.123 4.615 1.00 0.00 N ATOM 346 CA ASN A 26 4.369 1.351 5.051 1.00 0.00 C ATOM 347 C ASN A 26 5.249 0.117 4.761 1.00 0.00 C ATOM 348 O ASN A 26 6.275 0.244 4.096 1.00 0.00 O ATOM 349 CB ASN A 26 4.334 1.772 6.534 1.00 0.00 C ATOM 350 CG ASN A 26 5.673 2.170 7.135 1.00 0.00 C ATOM 351 OD1 ASN A 26 6.703 1.543 6.935 1.00 0.00 O ATOM 352 ND2 ASN A 26 5.690 3.180 7.973 1.00 0.00 N ATOM 0 H ASN A 26 2.301 1.244 5.361 1.00 0.00 H new ATOM 0 HA ASN A 26 4.836 2.158 4.487 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.645 2.610 6.639 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.924 0.948 7.118 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.556 3.434 8.449 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.837 3.711 8.149 1.00 0.00 H new ATOM 359 N VAL A 27 4.807 -1.091 5.136 1.00 0.00 N ATOM 360 CA VAL A 27 5.502 -2.350 4.799 1.00 0.00 C ATOM 361 C VAL A 27 5.580 -2.581 3.285 1.00 0.00 C ATOM 362 O VAL A 27 6.626 -2.996 2.786 1.00 0.00 O ATOM 363 CB VAL A 27 4.840 -3.549 5.506 1.00 0.00 C ATOM 364 CG1 VAL A 27 5.414 -4.903 5.072 1.00 0.00 C ATOM 365 CG2 VAL A 27 5.042 -3.441 7.021 1.00 0.00 C ATOM 0 H VAL A 27 3.957 -1.228 5.682 1.00 0.00 H new ATOM 0 HA VAL A 27 6.526 -2.258 5.161 1.00 0.00 H new ATOM 0 HB VAL A 27 3.787 -3.510 5.228 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.904 -5.703 5.608 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.268 -5.033 4.000 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.479 -4.936 5.299 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.571 -4.292 7.512 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.108 -3.436 7.246 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.590 -2.517 7.383 1.00 0.00 H new ATOM 375 N HIS A 28 4.521 -2.266 2.533 1.00 0.00 N ATOM 376 CA HIS A 28 4.528 -2.371 1.070 1.00 0.00 C ATOM 377 C HIS A 28 5.565 -1.428 0.419 1.00 0.00 C ATOM 378 O HIS A 28 6.267 -1.814 -0.515 1.00 0.00 O ATOM 379 CB HIS A 28 3.108 -2.108 0.544 1.00 0.00 C ATOM 380 CG HIS A 28 2.995 -2.163 -0.958 1.00 0.00 C ATOM 381 ND1 HIS A 28 2.774 -3.284 -1.723 1.00 0.00 N ATOM 382 CD2 HIS A 28 3.116 -1.105 -1.817 1.00 0.00 C ATOM 383 CE1 HIS A 28 2.769 -2.919 -3.015 1.00 0.00 C ATOM 384 NE2 HIS A 28 3.006 -1.591 -3.137 1.00 0.00 N ATOM 0 H HIS A 28 3.638 -1.932 2.919 1.00 0.00 H new ATOM 0 HA HIS A 28 4.833 -3.380 0.793 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.429 -2.842 0.977 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.779 -1.127 0.888 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.637 -4.231 -1.369 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.269 -0.074 -1.533 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.599 -3.592 -3.843 1.00 0.00 H new ATOM 392 N LEU A 29 5.712 -0.204 0.934 1.00 0.00 N ATOM 393 CA LEU A 29 6.683 0.789 0.446 1.00 0.00 C ATOM 394 C LEU A 29 8.126 0.459 0.789 1.00 0.00 C ATOM 395 O LEU A 29 9.016 0.859 0.040 1.00 0.00 O ATOM 396 CB LEU A 29 6.404 2.157 1.053 1.00 0.00 C ATOM 397 CG LEU A 29 5.119 2.793 0.537 1.00 0.00 C ATOM 398 CD1 LEU A 29 4.742 3.843 1.573 1.00 0.00 C ATOM 399 CD2 LEU A 29 5.278 3.463 -0.827 1.00 0.00 C ATOM 0 H LEU A 29 5.151 0.134 1.716 1.00 0.00 H new ATOM 0 HA LEU A 29 6.562 0.781 -0.637 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.344 2.061 2.137 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.242 2.820 0.838 1.00 0.00 H new ATOM 0 HG LEU A 29 4.360 2.022 0.400 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.823 4.343 1.266 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.588 3.362 2.539 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.544 4.576 1.656 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.325 3.895 -1.134 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.029 4.251 -0.760 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.594 2.722 -1.562 1.00 0.00 H new ATOM 411 N ARG A 30 8.383 -0.284 1.871 1.00 0.00 N ATOM 412 CA ARG A 30 9.758 -0.688 2.218 1.00 0.00 C ATOM 413 C ARG A 30 10.418 -1.499 1.088 1.00 0.00 C ATOM 414 O ARG A 30 11.642 -1.492 0.944 1.00 0.00 O ATOM 415 CB ARG A 30 9.789 -1.496 3.528 1.00 0.00 C ATOM 416 CG ARG A 30 9.487 -0.637 4.762 1.00 0.00 C ATOM 417 CD ARG A 30 9.214 -1.512 5.993 1.00 0.00 C ATOM 418 NE ARG A 30 8.477 -0.756 7.020 1.00 0.00 N ATOM 419 CZ ARG A 30 8.260 -1.106 8.272 1.00 0.00 C ATOM 420 NH1 ARG A 30 8.719 -2.213 8.785 1.00 0.00 N ATOM 421 NH2 ARG A 30 7.553 -0.324 9.031 1.00 0.00 N ATOM 0 H ARG A 30 7.668 -0.617 2.518 1.00 0.00 H new ATOM 0 HA ARG A 30 10.329 0.230 2.358 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.062 -2.306 3.468 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.770 -1.957 3.643 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.329 0.025 4.963 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.623 -0.003 4.564 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.640 -2.391 5.700 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.157 -1.871 6.406 1.00 0.00 H new ATOM 0 HE ARG A 30 8.090 0.142 6.729 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.272 -2.850 8.212 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.525 -2.442 9.760 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.175 0.546 8.656 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.376 -0.580 10.002 1.00 0.00 H new ATOM 435 N LYS A 31 9.597 -2.157 0.255 1.00 0.00 N ATOM 436 CA LYS A 31 9.998 -2.886 -0.960 1.00 0.00 C ATOM 437 C LYS A 31 10.300 -1.944 -2.134 1.00 0.00 C ATOM 438 O LYS A 31 11.148 -2.269 -2.966 1.00 0.00 O ATOM 439 CB LYS A 31 8.898 -3.897 -1.342 1.00 0.00 C ATOM 440 CG LYS A 31 8.561 -4.887 -0.213 1.00 0.00 C ATOM 441 CD LYS A 31 7.411 -5.821 -0.618 1.00 0.00 C ATOM 442 CE LYS A 31 7.004 -6.773 0.517 1.00 0.00 C ATOM 443 NZ LYS A 31 8.042 -7.801 0.800 1.00 0.00 N ATOM 0 H LYS A 31 8.591 -2.198 0.416 1.00 0.00 H new ATOM 0 HA LYS A 31 10.924 -3.418 -0.740 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.995 -3.353 -1.620 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.217 -4.455 -2.222 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.444 -5.478 0.032 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.286 -4.337 0.687 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.549 -5.224 -0.915 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.710 -6.405 -1.489 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.814 -6.195 1.421 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.069 -7.268 0.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.719 -8.417 1.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.206 -8.373 -0.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.928 -7.332 1.078 1.00 0.00 H new ATOM 457 N HIS A 32 9.655 -0.772 -2.191 1.00 0.00 N ATOM 458 CA HIS A 32 9.950 0.275 -3.178 1.00 0.00 C ATOM 459 C HIS A 32 11.177 1.131 -2.814 1.00 0.00 C ATOM 460 O HIS A 32 11.922 1.532 -3.711 1.00 0.00 O ATOM 461 CB HIS A 32 8.704 1.151 -3.362 1.00 0.00 C ATOM 462 CG HIS A 32 7.560 0.421 -4.016 1.00 0.00 C ATOM 463 ND1 HIS A 32 7.614 -0.263 -5.208 1.00 0.00 N ATOM 464 CD2 HIS A 32 6.276 0.329 -3.556 1.00 0.00 C ATOM 465 CE1 HIS A 32 6.401 -0.768 -5.464 1.00 0.00 C ATOM 466 NE2 HIS A 32 5.530 -0.426 -4.484 1.00 0.00 N ATOM 0 H HIS A 32 8.905 -0.521 -1.546 1.00 0.00 H new ATOM 0 HA HIS A 32 10.207 -0.218 -4.116 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.382 1.523 -2.389 1.00 0.00 H new ATOM 0 HB3 HIS A 32 8.964 2.021 -3.965 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.899 0.760 -2.640 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.152 -1.364 -6.330 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.540 -0.665 -4.429 1.00 0.00 H new