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 12 CYS SG : rot -160:sc= 2.14 USER MOD Set 1.2: A 15 CYS SG : rot 146:sc= 1.48 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.622 K(o=4.6,f=-1.2) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.376 K(o=4.6,f=-0.75) USER MOD Set 2.1: A 17 TYR OH : rot 78:sc= 0.21 USER MOD Set 2.2: A 24 ASN : amide:sc= 0.2 K(o=0.41,f=-2.8!) 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=-0.43) USER MOD Single : A 16 SER OG : rot 180:sc= 0.00171 USER MOD Single : A 19 SER OG : rot 118:sc= 0.593 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 1.01 K(o=1,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N TYR A 10 -5.685 4.231 1.926 1.00 0.00 N ATOM 105 CA TYR A 10 -4.233 4.273 1.763 1.00 0.00 C ATOM 106 C TYR A 10 -3.838 3.530 0.479 1.00 0.00 C ATOM 107 O TYR A 10 -4.217 2.372 0.307 1.00 0.00 O ATOM 108 CB TYR A 10 -3.546 3.674 2.999 1.00 0.00 C ATOM 109 CG TYR A 10 -3.990 4.260 4.325 1.00 0.00 C ATOM 110 CD1 TYR A 10 -3.499 5.509 4.751 1.00 0.00 C ATOM 111 CD2 TYR A 10 -4.923 3.564 5.117 1.00 0.00 C ATOM 112 CE1 TYR A 10 -3.948 6.062 5.966 1.00 0.00 C ATOM 113 CE2 TYR A 10 -5.366 4.108 6.337 1.00 0.00 C ATOM 114 CZ TYR A 10 -4.877 5.361 6.766 1.00 0.00 C ATOM 115 OH TYR A 10 -5.300 5.902 7.942 1.00 0.00 O ATOM 0 HA TYR A 10 -3.902 5.308 1.671 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.730 2.600 3.014 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.469 3.812 2.900 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.779 6.042 4.147 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.301 2.608 4.787 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.581 7.026 6.287 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.078 3.568 6.944 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.938 5.295 8.371 1.00 0.00 H new ATOM 125 N LYS A 11 -3.105 4.178 -0.437 1.00 0.00 N ATOM 126 CA LYS A 11 -2.760 3.624 -1.761 1.00 0.00 C ATOM 127 C LYS A 11 -1.288 3.824 -2.125 1.00 0.00 C ATOM 128 O LYS A 11 -0.692 4.846 -1.776 1.00 0.00 O ATOM 129 CB LYS A 11 -3.685 4.217 -2.838 1.00 0.00 C ATOM 130 CG LYS A 11 -5.166 3.912 -2.553 1.00 0.00 C ATOM 131 CD LYS A 11 -6.063 4.229 -3.751 1.00 0.00 C ATOM 132 CE LYS A 11 -7.526 3.941 -3.394 1.00 0.00 C ATOM 133 NZ LYS A 11 -8.439 4.258 -4.522 1.00 0.00 N ATOM 0 H LYS A 11 -2.729 5.113 -0.281 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.914 2.546 -1.711 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.540 5.296 -2.888 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.412 3.814 -3.813 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.274 2.860 -2.289 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.495 4.493 -1.691 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.948 5.275 -4.037 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.764 3.629 -4.610 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.634 2.891 -3.122 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.810 4.528 -2.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.419 4.051 -4.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.354 5.266 -4.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.184 3.680 -5.348 1.00 0.00 H new ATOM 147 N CYS A 12 -0.715 2.862 -2.853 1.00 0.00 N ATOM 148 CA CYS A 12 0.665 2.919 -3.331 1.00 0.00 C ATOM 149 C CYS A 12 0.841 4.030 -4.399 1.00 0.00 C ATOM 150 O CYS A 12 -0.006 4.160 -5.292 1.00 0.00 O ATOM 151 CB CYS A 12 1.062 1.531 -3.844 1.00 0.00 C ATOM 152 SG CYS A 12 2.788 1.531 -4.421 1.00 0.00 S ATOM 0 H CYS A 12 -1.205 2.011 -3.130 1.00 0.00 H new ATOM 0 HA CYS A 12 1.335 3.187 -2.514 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.938 0.795 -3.050 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.401 1.235 -4.658 1.00 0.00 H new ATOM 0 HG CYS A 12 2.980 0.521 -5.217 1.00 0.00 H new ATOM 157 N PRO A 13 1.927 4.827 -4.348 1.00 0.00 N ATOM 158 CA PRO A 13 2.255 5.815 -5.373 1.00 0.00 C ATOM 159 C PRO A 13 2.804 5.188 -6.670 1.00 0.00 C ATOM 160 O PRO A 13 2.927 5.896 -7.673 1.00 0.00 O ATOM 161 CB PRO A 13 3.274 6.746 -4.706 1.00 0.00 C ATOM 162 CG PRO A 13 4.001 5.828 -3.726 1.00 0.00 C ATOM 163 CD PRO A 13 2.901 4.871 -3.270 1.00 0.00 C ATOM 0 HA PRO A 13 1.363 6.348 -5.704 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.959 7.180 -5.434 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.786 7.575 -4.194 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.824 5.298 -4.205 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.424 6.385 -2.890 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.306 3.879 -3.071 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.442 5.219 -2.345 1.00 0.00 H new ATOM 171 N GLN A 14 3.135 3.887 -6.675 1.00 0.00 N ATOM 172 CA GLN A 14 3.700 3.174 -7.834 1.00 0.00 C ATOM 173 C GLN A 14 2.807 2.033 -8.368 1.00 0.00 C ATOM 174 O GLN A 14 2.877 1.731 -9.564 1.00 0.00 O ATOM 175 CB GLN A 14 5.107 2.648 -7.496 1.00 0.00 C ATOM 176 CG GLN A 14 6.106 3.773 -7.164 1.00 0.00 C ATOM 177 CD GLN A 14 7.550 3.291 -6.999 1.00 0.00 C ATOM 178 OE1 GLN A 14 7.934 2.179 -7.345 1.00 0.00 O ATOM 179 NE2 GLN A 14 8.427 4.124 -6.478 1.00 0.00 N ATOM 0 H GLN A 14 3.015 3.289 -5.858 1.00 0.00 H new ATOM 0 HA GLN A 14 3.759 3.904 -8.642 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.040 1.967 -6.648 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.485 2.071 -8.339 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.071 4.522 -7.955 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.791 4.266 -6.245 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.133 5.055 -6.182 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.400 3.838 -6.370 1.00 0.00 H new ATOM 188 N CYS A 15 1.962 1.429 -7.523 1.00 0.00 N ATOM 189 CA CYS A 15 1.095 0.289 -7.875 1.00 0.00 C ATOM 190 C CYS A 15 -0.409 0.640 -7.831 1.00 0.00 C ATOM 191 O CYS A 15 -0.821 1.710 -7.380 1.00 0.00 O ATOM 192 CB CYS A 15 1.358 -0.898 -6.922 1.00 0.00 C ATOM 193 SG CYS A 15 3.120 -1.244 -6.625 1.00 0.00 S ATOM 0 H CYS A 15 1.857 1.724 -6.552 1.00 0.00 H new ATOM 0 HA CYS A 15 1.345 0.020 -8.901 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.873 -0.696 -5.967 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.889 -1.791 -7.335 1.00 0.00 H new ATOM 0 HG CYS A 15 3.279 -1.674 -5.408 1.00 0.00 H new ATOM 198 N SER A 16 -1.238 -0.330 -8.226 1.00 0.00 N ATOM 199 CA SER A 16 -2.694 -0.338 -8.008 1.00 0.00 C ATOM 200 C SER A 16 -3.069 -0.790 -6.576 1.00 0.00 C ATOM 201 O SER A 16 -4.251 -0.879 -6.234 1.00 0.00 O ATOM 202 CB SER A 16 -3.363 -1.233 -9.058 1.00 0.00 C ATOM 203 OG SER A 16 -2.816 -2.545 -9.021 1.00 0.00 O ATOM 0 H SER A 16 -0.908 -1.158 -8.722 1.00 0.00 H new ATOM 0 HA SER A 16 -3.058 0.684 -8.116 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.437 -1.276 -8.876 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.225 -0.804 -10.050 1.00 0.00 H new ATOM 0 HG SER A 16 -3.256 -3.102 -9.696 1.00 0.00 H new ATOM 209 N TYR A 17 -2.066 -1.078 -5.734 1.00 0.00 N ATOM 210 CA TYR A 17 -2.195 -1.538 -4.349 1.00 0.00 C ATOM 211 C TYR A 17 -2.931 -0.528 -3.458 1.00 0.00 C ATOM 212 O TYR A 17 -2.659 0.676 -3.506 1.00 0.00 O ATOM 213 CB TYR A 17 -0.791 -1.813 -3.789 1.00 0.00 C ATOM 214 CG TYR A 17 -0.738 -2.244 -2.334 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.694 -1.286 -1.295 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.712 -3.617 -2.023 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.624 -1.697 0.049 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.604 -4.032 -0.685 1.00 0.00 C ATOM 219 CZ TYR A 17 -0.545 -3.076 0.351 1.00 0.00 C ATOM 220 OH TYR A 17 -0.377 -3.500 1.628 1.00 0.00 O ATOM 0 H TYR A 17 -1.091 -0.991 -6.019 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.795 -2.448 -4.349 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.323 -2.588 -4.396 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.190 -0.911 -3.904 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.714 -0.233 -1.534 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.775 -4.351 -2.813 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.631 -0.965 0.843 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.566 -5.085 -0.449 1.00 0.00 H new ATOM 0 HH TYR A 17 -1.230 -3.442 2.107 1.00 0.00 H new ATOM 230 N ALA A 18 -3.806 -1.041 -2.593 1.00 0.00 N ATOM 231 CA ALA A 18 -4.478 -0.280 -1.546 1.00 0.00 C ATOM 232 C ALA A 18 -4.603 -1.092 -0.244 1.00 0.00 C ATOM 233 O ALA A 18 -4.742 -2.320 -0.273 1.00 0.00 O ATOM 234 CB ALA A 18 -5.840 0.186 -2.073 1.00 0.00 C ATOM 0 H ALA A 18 -4.073 -2.025 -2.604 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.880 0.595 -1.292 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.354 0.757 -1.299 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.695 0.815 -2.951 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.442 -0.682 -2.343 1.00 0.00 H new ATOM 240 N SER A 19 -4.592 -0.402 0.896 1.00 0.00 N ATOM 241 CA SER A 19 -4.692 -0.965 2.247 1.00 0.00 C ATOM 242 C SER A 19 -5.660 -0.161 3.131 1.00 0.00 C ATOM 243 O SER A 19 -5.916 1.023 2.902 1.00 0.00 O ATOM 244 CB SER A 19 -3.297 -1.052 2.885 1.00 0.00 C ATOM 245 OG SER A 19 -2.713 0.224 3.058 1.00 0.00 O ATOM 0 H SER A 19 -4.509 0.615 0.906 1.00 0.00 H new ATOM 0 HA SER A 19 -5.102 -1.971 2.165 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.371 -1.551 3.851 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.649 -1.665 2.258 1.00 0.00 H new ATOM 0 HG SER A 19 -2.559 0.386 4.012 1.00 0.00 H new ATOM 251 N ALA A 20 -6.204 -0.807 4.167 1.00 0.00 N ATOM 252 CA ALA A 20 -7.069 -0.177 5.176 1.00 0.00 C ATOM 253 C ALA A 20 -6.290 0.400 6.381 1.00 0.00 C ATOM 254 O ALA A 20 -6.892 0.968 7.296 1.00 0.00 O ATOM 255 CB ALA A 20 -8.126 -1.206 5.599 1.00 0.00 C ATOM 0 H ALA A 20 -6.054 -1.802 4.333 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.553 0.694 4.734 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.783 -0.765 6.349 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.714 -1.502 4.730 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.633 -2.083 6.019 1.00 0.00 H new ATOM 261 N ILE A 21 -4.959 0.251 6.391 1.00 0.00 N ATOM 262 CA ILE A 21 -4.048 0.660 7.471 1.00 0.00 C ATOM 263 C ILE A 21 -2.808 1.328 6.851 1.00 0.00 C ATOM 264 O ILE A 21 -2.211 0.786 5.915 1.00 0.00 O ATOM 265 CB ILE A 21 -3.652 -0.562 8.345 1.00 0.00 C ATOM 266 CG1 ILE A 21 -4.869 -1.388 8.831 1.00 0.00 C ATOM 267 CG2 ILE A 21 -2.814 -0.101 9.553 1.00 0.00 C ATOM 268 CD1 ILE A 21 -4.503 -2.667 9.599 1.00 0.00 C ATOM 0 H ILE A 21 -4.463 -0.178 5.610 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.549 1.376 8.123 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.061 -1.220 7.708 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.487 -0.759 9.471 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.477 -1.659 7.968 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.542 -0.966 10.158 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.909 0.394 9.200 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.397 0.595 10.156 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.414 -3.183 9.902 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.912 -3.320 8.957 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.923 -2.406 10.484 1.00 0.00 H new ATOM 280 N LYS A 22 -2.373 2.468 7.407 1.00 0.00 N ATOM 281 CA LYS A 22 -1.185 3.217 6.946 1.00 0.00 C ATOM 282 C LYS A 22 0.120 2.430 7.119 1.00 0.00 C ATOM 283 O LYS A 22 0.998 2.478 6.258 1.00 0.00 O ATOM 284 CB LYS A 22 -1.140 4.565 7.690 1.00 0.00 C ATOM 285 CG LYS A 22 -0.195 5.573 7.020 1.00 0.00 C ATOM 286 CD LYS A 22 -0.258 6.934 7.729 1.00 0.00 C ATOM 287 CE LYS A 22 0.672 7.939 7.038 1.00 0.00 C ATOM 288 NZ LYS A 22 0.627 9.270 7.699 1.00 0.00 N ATOM 0 H LYS A 22 -2.840 2.906 8.201 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.275 3.388 5.873 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.144 4.986 7.734 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.819 4.399 8.718 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.826 5.192 7.044 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.467 5.691 5.971 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.281 7.309 7.719 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.030 6.821 8.774 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.694 7.559 7.052 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.385 8.042 5.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.268 9.924 7.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.343 9.643 7.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.925 9.175 8.691 1.00 0.00 H new ATOM 302 N ALA A 23 0.230 1.649 8.195 1.00 0.00 N ATOM 303 CA ALA A 23 1.352 0.740 8.444 1.00 0.00 C ATOM 304 C ALA A 23 1.461 -0.379 7.387 1.00 0.00 C ATOM 305 O ALA A 23 2.563 -0.758 6.995 1.00 0.00 O ATOM 306 CB ALA A 23 1.192 0.157 9.852 1.00 0.00 C ATOM 0 H ALA A 23 -0.473 1.630 8.934 1.00 0.00 H new ATOM 0 HA ALA A 23 2.282 1.304 8.370 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.017 -0.524 10.060 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.196 0.965 10.583 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.249 -0.386 9.916 1.00 0.00 H new ATOM 312 N ASN A 24 0.328 -0.866 6.867 1.00 0.00 N ATOM 313 CA ASN A 24 0.288 -1.900 5.826 1.00 0.00 C ATOM 314 C ASN A 24 0.800 -1.354 4.476 1.00 0.00 C ATOM 315 O ASN A 24 1.538 -2.043 3.770 1.00 0.00 O ATOM 316 CB ASN A 24 -1.149 -2.453 5.781 1.00 0.00 C ATOM 317 CG ASN A 24 -1.310 -3.748 5.007 1.00 0.00 C ATOM 318 OD1 ASN A 24 -2.063 -3.832 4.051 1.00 0.00 O ATOM 319 ND2 ASN A 24 -0.672 -4.816 5.434 1.00 0.00 N ATOM 0 H ASN A 24 -0.596 -0.550 7.160 1.00 0.00 H new ATOM 0 HA ASN A 24 0.964 -2.724 6.055 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.494 -2.612 6.803 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.800 -1.699 5.338 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -0.807 -5.712 4.966 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -0.042 -4.748 6.233 1.00 0.00 H new ATOM 326 N LEU A 25 0.503 -0.086 4.157 1.00 0.00 N ATOM 327 CA LEU A 25 1.113 0.632 3.035 1.00 0.00 C ATOM 328 C LEU A 25 2.606 0.901 3.283 1.00 0.00 C ATOM 329 O LEU A 25 3.403 0.782 2.358 1.00 0.00 O ATOM 330 CB LEU A 25 0.344 1.943 2.783 1.00 0.00 C ATOM 331 CG LEU A 25 0.953 2.811 1.667 1.00 0.00 C ATOM 332 CD1 LEU A 25 1.030 2.064 0.335 1.00 0.00 C ATOM 333 CD2 LEU A 25 0.110 4.066 1.468 1.00 0.00 C ATOM 0 H LEU A 25 -0.174 0.473 4.677 1.00 0.00 H new ATOM 0 HA LEU A 25 1.048 0.007 2.144 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.688 1.705 2.524 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.316 2.521 3.707 1.00 0.00 H new ATOM 0 HG LEU A 25 1.965 3.069 1.979 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.466 2.715 -0.423 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.651 1.176 0.451 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.028 1.768 0.026 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.546 4.676 0.677 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.905 3.782 1.189 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.085 4.638 2.395 1.00 0.00 H new ATOM 345 N ASN A 26 3.021 1.213 4.515 1.00 0.00 N ATOM 346 CA ASN A 26 4.443 1.403 4.829 1.00 0.00 C ATOM 347 C ASN A 26 5.253 0.114 4.608 1.00 0.00 C ATOM 348 O ASN A 26 6.309 0.175 3.988 1.00 0.00 O ATOM 349 CB ASN A 26 4.623 1.982 6.243 1.00 0.00 C ATOM 350 CG ASN A 26 4.551 3.499 6.251 1.00 0.00 C ATOM 351 OD1 ASN A 26 5.558 4.191 6.308 1.00 0.00 O ATOM 352 ND2 ASN A 26 3.373 4.075 6.168 1.00 0.00 N ATOM 0 H ASN A 26 2.395 1.339 5.310 1.00 0.00 H new ATOM 0 HA ASN A 26 4.846 2.137 4.131 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.852 1.579 6.900 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.584 1.663 6.646 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.303 5.092 6.151 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.529 3.505 6.120 1.00 0.00 H new ATOM 359 N VAL A 27 4.748 -1.060 5.000 1.00 0.00 N ATOM 360 CA VAL A 27 5.391 -2.354 4.681 1.00 0.00 C ATOM 361 C VAL A 27 5.418 -2.616 3.172 1.00 0.00 C ATOM 362 O VAL A 27 6.415 -3.125 2.660 1.00 0.00 O ATOM 363 CB VAL A 27 4.682 -3.508 5.416 1.00 0.00 C ATOM 364 CG1 VAL A 27 5.199 -4.895 5.012 1.00 0.00 C ATOM 365 CG2 VAL A 27 4.889 -3.381 6.927 1.00 0.00 C ATOM 0 H VAL A 27 3.889 -1.148 5.543 1.00 0.00 H new ATOM 0 HA VAL A 27 6.424 -2.300 5.026 1.00 0.00 H new ATOM 0 HB VAL A 27 3.631 -3.427 5.138 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.657 -5.661 5.567 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.045 -5.044 3.943 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.263 -4.967 5.239 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.383 -4.203 7.434 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.955 -3.417 7.153 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.477 -2.433 7.272 1.00 0.00 H new ATOM 375 N HIS A 28 4.376 -2.220 2.435 1.00 0.00 N ATOM 376 CA HIS A 28 4.383 -2.311 0.976 1.00 0.00 C ATOM 377 C HIS A 28 5.451 -1.389 0.346 1.00 0.00 C ATOM 378 O HIS A 28 6.183 -1.798 -0.555 1.00 0.00 O ATOM 379 CB HIS A 28 2.977 -2.009 0.437 1.00 0.00 C ATOM 380 CG HIS A 28 2.905 -2.085 -1.067 1.00 0.00 C ATOM 381 ND1 HIS A 28 2.692 -3.212 -1.824 1.00 0.00 N ATOM 382 CD2 HIS A 28 3.124 -1.053 -1.935 1.00 0.00 C ATOM 383 CE1 HIS A 28 2.781 -2.876 -3.120 1.00 0.00 C ATOM 384 NE2 HIS A 28 3.073 -1.560 -3.252 1.00 0.00 N ATOM 0 H HIS A 28 3.517 -1.833 2.827 1.00 0.00 H new ATOM 0 HA HIS A 28 4.655 -3.327 0.692 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.267 -2.715 0.867 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.673 -1.014 0.762 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.499 -4.146 -1.462 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.305 -0.024 -1.661 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.639 -3.560 -3.944 1.00 0.00 H new ATOM 392 N LEU A 29 5.598 -0.160 0.851 1.00 0.00 N ATOM 393 CA LEU A 29 6.626 0.793 0.409 1.00 0.00 C ATOM 394 C LEU A 29 8.035 0.386 0.811 1.00 0.00 C ATOM 395 O LEU A 29 8.973 0.712 0.090 1.00 0.00 O ATOM 396 CB LEU A 29 6.387 2.171 1.011 1.00 0.00 C ATOM 397 CG LEU A 29 5.173 2.885 0.430 1.00 0.00 C ATOM 398 CD1 LEU A 29 4.842 3.992 1.422 1.00 0.00 C ATOM 399 CD2 LEU A 29 5.433 3.507 -0.943 1.00 0.00 C ATOM 0 H LEU A 29 4.998 0.208 1.589 1.00 0.00 H new ATOM 0 HA LEU A 29 6.547 0.805 -0.678 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.258 2.071 2.089 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.272 2.787 0.851 1.00 0.00 H new ATOM 0 HG LEU A 29 4.365 2.168 0.284 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.975 4.550 1.068 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.619 3.554 2.395 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.694 4.665 1.514 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.527 3.999 -1.297 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.236 4.239 -0.864 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.721 2.727 -1.647 1.00 0.00 H new ATOM 411 N ARG A 30 8.200 -0.353 1.915 1.00 0.00 N ATOM 412 CA ARG A 30 9.513 -0.853 2.341 1.00 0.00 C ATOM 413 C ARG A 30 10.152 -1.784 1.291 1.00 0.00 C ATOM 414 O ARG A 30 11.363 -2.006 1.324 1.00 0.00 O ATOM 415 CB ARG A 30 9.414 -1.549 3.714 1.00 0.00 C ATOM 416 CG ARG A 30 9.389 -0.549 4.881 1.00 0.00 C ATOM 417 CD ARG A 30 9.106 -1.205 6.240 1.00 0.00 C ATOM 418 NE ARG A 30 10.166 -2.155 6.637 1.00 0.00 N ATOM 419 CZ ARG A 30 10.172 -2.926 7.710 1.00 0.00 C ATOM 420 NH1 ARG A 30 9.202 -2.915 8.580 1.00 0.00 N ATOM 421 NH2 ARG A 30 11.170 -3.733 7.935 1.00 0.00 N ATOM 0 H ARG A 30 7.434 -0.619 2.534 1.00 0.00 H new ATOM 0 HA ARG A 30 10.171 0.011 2.439 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.512 -2.160 3.744 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.260 -2.225 3.837 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.348 -0.033 4.928 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.629 0.207 4.686 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.011 -0.431 7.002 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.151 -1.728 6.196 1.00 0.00 H new ATOM 0 HE ARG A 30 10.975 -2.222 6.020 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.402 -2.296 8.445 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.242 -3.525 9.396 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.952 -3.772 7.281 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.169 -4.326 8.765 1.00 0.00 H new ATOM 435 N LYS A 31 9.350 -2.297 0.343 1.00 0.00 N ATOM 436 CA LYS A 31 9.786 -3.037 -0.854 1.00 0.00 C ATOM 437 C LYS A 31 10.161 -2.118 -2.031 1.00 0.00 C ATOM 438 O LYS A 31 10.993 -2.508 -2.851 1.00 0.00 O ATOM 439 CB LYS A 31 8.701 -4.047 -1.273 1.00 0.00 C ATOM 440 CG LYS A 31 8.339 -5.039 -0.155 1.00 0.00 C ATOM 441 CD LYS A 31 7.263 -6.032 -0.615 1.00 0.00 C ATOM 442 CE LYS A 31 6.939 -7.011 0.520 1.00 0.00 C ATOM 443 NZ LYS A 31 5.933 -8.023 0.102 1.00 0.00 N ATOM 0 H LYS A 31 8.335 -2.203 0.392 1.00 0.00 H new ATOM 0 HA LYS A 31 10.697 -3.571 -0.584 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.805 -3.505 -1.574 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.046 -4.602 -2.145 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.231 -5.584 0.153 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.982 -4.492 0.718 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.362 -5.494 -0.912 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.611 -6.579 -1.491 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.852 -7.515 0.838 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.563 -6.458 1.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.739 -8.668 0.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.054 -7.543 -0.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.302 -8.567 -0.704 1.00 0.00 H new ATOM 457 N HIS A 32 9.593 -0.906 -2.116 1.00 0.00 N ATOM 458 CA HIS A 32 9.988 0.114 -3.100 1.00 0.00 C ATOM 459 C HIS A 32 11.238 0.918 -2.683 1.00 0.00 C ATOM 460 O HIS A 32 12.035 1.303 -3.543 1.00 0.00 O ATOM 461 CB HIS A 32 8.804 1.060 -3.355 1.00 0.00 C ATOM 462 CG HIS A 32 7.637 0.400 -4.047 1.00 0.00 C ATOM 463 ND1 HIS A 32 7.674 -0.223 -5.271 1.00 0.00 N ATOM 464 CD2 HIS A 32 6.341 0.357 -3.613 1.00 0.00 C ATOM 465 CE1 HIS A 32 6.439 -0.640 -5.574 1.00 0.00 C ATOM 466 NE2 HIS A 32 5.568 -0.305 -4.591 1.00 0.00 N ATOM 0 H HIS A 32 8.840 -0.603 -1.498 1.00 0.00 H new ATOM 0 HA HIS A 32 10.259 -0.411 -4.016 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.466 1.469 -2.403 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.146 1.900 -3.960 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.972 0.760 -2.682 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.173 -1.170 -6.477 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.566 -0.492 -4.564 1.00 0.00 H new