USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 211 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 9:sc= 0.292 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= 0.803 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.1 K(o=-7.1,f=-8.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -7.1! C(o=-7.1!,f=-8.8!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc=-0.00283 X(o=-0.0028,f=-0.17) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= 0.168 K(o=0.17,f=-2.3) USER MOD Single : A 25 ASN : amide:sc= -0.801 K(o=-0.8,f=-1.6!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0.249 K(o=0.25,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.182 -7.922 1.340 1.00 0.00 N ATOM 103 CA LYS A 11 -5.917 -6.706 1.014 1.00 0.00 C ATOM 104 C LYS A 11 -5.246 -5.956 -0.133 1.00 0.00 C ATOM 105 O LYS A 11 -4.056 -6.120 -0.402 1.00 0.00 O ATOM 106 CB LYS A 11 -6.014 -5.800 2.243 1.00 0.00 C ATOM 107 CG LYS A 11 -7.195 -6.119 3.142 1.00 0.00 C ATOM 108 CD LYS A 11 -6.985 -7.421 3.898 1.00 0.00 C ATOM 109 CE LYS A 11 -5.891 -7.286 4.945 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.003 -8.330 6.002 1.00 0.00 N ATOM 0 HA LYS A 11 -6.921 -6.991 0.700 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.094 -5.887 2.821 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.088 -4.763 1.915 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.343 -5.305 3.852 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.102 -6.188 2.542 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.917 -7.718 4.380 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.723 -8.213 3.196 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.916 -7.360 4.463 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.946 -6.298 5.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.239 -8.204 6.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.923 -8.244 6.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.925 -9.272 5.569 1.00 0.00 H new ATOM 124 N PRO A 12 -6.025 -5.111 -0.824 1.00 0.00 N ATOM 125 CA PRO A 12 -5.526 -4.317 -1.951 1.00 0.00 C ATOM 126 C PRO A 12 -4.564 -3.221 -1.507 1.00 0.00 C ATOM 127 O PRO A 12 -3.981 -2.520 -2.335 1.00 0.00 O ATOM 128 CB PRO A 12 -6.798 -3.704 -2.544 1.00 0.00 C ATOM 129 CG PRO A 12 -7.763 -3.665 -1.409 1.00 0.00 C ATOM 130 CD PRO A 12 -7.452 -4.865 -0.559 1.00 0.00 C ATOM 0 HA PRO A 12 -4.959 -4.924 -2.657 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.610 -2.705 -2.938 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.180 -4.306 -3.369 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.655 -2.743 -0.837 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.791 -3.698 -1.770 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.636 -4.668 0.497 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.066 -5.723 -0.835 1.00 0.00 H new ATOM 138 N TYR A 13 -4.401 -3.078 -0.197 1.00 0.00 N ATOM 139 CA TYR A 13 -3.510 -2.066 0.357 1.00 0.00 C ATOM 140 C TYR A 13 -2.505 -2.692 1.319 1.00 0.00 C ATOM 141 O TYR A 13 -2.876 -3.217 2.369 1.00 0.00 O ATOM 142 CB TYR A 13 -4.317 -0.985 1.078 1.00 0.00 C ATOM 143 CG TYR A 13 -5.357 -0.322 0.203 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.023 0.748 -0.617 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.674 -0.765 0.198 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.970 1.358 -1.418 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.627 -0.163 -0.600 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.271 0.898 -1.406 1.00 0.00 C ATOM 149 OH TYR A 13 -8.218 1.502 -2.201 1.00 0.00 O ATOM 0 H TYR A 13 -4.875 -3.651 0.502 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.961 -1.611 -0.468 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.811 -1.428 1.943 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.634 -0.224 1.456 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.005 1.110 -0.629 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.957 -1.594 0.829 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.693 2.189 -2.049 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.646 -0.521 -0.593 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.082 1.057 -2.075 1.00 0.00 H new ATOM 159 N LYS A 14 -1.229 -2.632 0.953 1.00 0.00 N ATOM 160 CA LYS A 14 -0.167 -3.190 1.782 1.00 0.00 C ATOM 161 C LYS A 14 1.053 -2.276 1.791 1.00 0.00 C ATOM 162 O LYS A 14 1.372 -1.638 0.787 1.00 0.00 O ATOM 163 CB LYS A 14 0.227 -4.579 1.275 1.00 0.00 C ATOM 164 CG LYS A 14 1.483 -5.131 1.927 1.00 0.00 C ATOM 165 CD LYS A 14 2.075 -6.273 1.119 1.00 0.00 C ATOM 166 CE LYS A 14 3.025 -7.115 1.957 1.00 0.00 C ATOM 167 NZ LYS A 14 3.595 -8.250 1.178 1.00 0.00 N ATOM 0 H LYS A 14 -0.905 -2.202 0.087 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.543 -3.275 2.802 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.598 -5.269 1.453 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.378 -4.534 0.196 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.221 -4.335 2.029 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.249 -5.479 2.933 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.272 -6.902 0.734 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.607 -5.872 0.256 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.835 -6.487 2.329 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.496 -7.502 2.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.237 -8.799 1.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.824 -8.863 0.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.122 -7.880 0.361 1.00 0.00 H new ATOM 181 N CYS A 15 1.734 -2.217 2.931 1.00 0.00 N ATOM 182 CA CYS A 15 2.921 -1.382 3.071 1.00 0.00 C ATOM 183 C CYS A 15 4.156 -2.095 2.528 1.00 0.00 C ATOM 184 O CYS A 15 4.500 -3.188 2.976 1.00 0.00 O ATOM 185 CB CYS A 15 3.138 -1.010 4.540 1.00 0.00 C ATOM 186 SG CYS A 15 4.298 0.371 4.793 1.00 0.00 S ATOM 0 H CYS A 15 1.484 -2.738 3.771 1.00 0.00 H new ATOM 0 HA CYS A 15 2.765 -0.472 2.491 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.177 -0.749 4.984 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.509 -1.885 5.074 1.00 0.00 H new ATOM 0 HG CYS A 15 4.589 0.909 3.646 1.00 0.00 H new ATOM 191 N ASN A 16 4.817 -1.468 1.561 1.00 0.00 N ATOM 192 CA ASN A 16 6.013 -2.043 0.956 1.00 0.00 C ATOM 193 C ASN A 16 7.266 -1.612 1.713 1.00 0.00 C ATOM 194 O ASN A 16 8.387 -1.884 1.284 1.00 0.00 O ATOM 195 CB ASN A 16 6.120 -1.623 -0.511 1.00 0.00 C ATOM 196 CG ASN A 16 6.902 -2.622 -1.343 1.00 0.00 C ATOM 197 OD1 ASN A 16 6.620 -3.820 -1.321 1.00 0.00 O ATOM 198 ND2 ASN A 16 7.891 -2.131 -2.081 1.00 0.00 N ATOM 0 H ASN A 16 4.545 -0.562 1.179 1.00 0.00 H new ATOM 0 HA ASN A 16 5.932 -3.129 1.011 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.119 -1.511 -0.928 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.602 -0.647 -0.573 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.453 -2.754 -2.661 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.089 -1.130 -2.068 1.00 0.00 H new ATOM 205 N GLU A 17 7.067 -0.937 2.841 1.00 0.00 N ATOM 206 CA GLU A 17 8.181 -0.469 3.657 1.00 0.00 C ATOM 207 C GLU A 17 8.511 -1.474 4.756 1.00 0.00 C ATOM 208 O GLU A 17 9.662 -1.595 5.178 1.00 0.00 O ATOM 209 CB GLU A 17 7.851 0.891 4.277 1.00 0.00 C ATOM 210 CG GLU A 17 7.838 2.031 3.273 1.00 0.00 C ATOM 211 CD GLU A 17 6.810 1.830 2.176 1.00 0.00 C ATOM 212 OE1 GLU A 17 5.618 1.657 2.506 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.197 1.847 0.989 1.00 0.00 O ATOM 0 H GLU A 17 6.146 -0.702 3.210 1.00 0.00 H new ATOM 0 HA GLU A 17 9.053 -0.365 3.011 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.876 0.833 4.761 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.581 1.112 5.056 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.631 2.966 3.793 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.827 2.128 2.826 1.00 0.00 H new ATOM 220 N CYS A 18 7.493 -2.194 5.217 1.00 0.00 N ATOM 221 CA CYS A 18 7.673 -3.189 6.268 1.00 0.00 C ATOM 222 C CYS A 18 7.026 -4.514 5.878 1.00 0.00 C ATOM 223 O CYS A 18 7.644 -5.573 5.979 1.00 0.00 O ATOM 224 CB CYS A 18 7.078 -2.685 7.584 1.00 0.00 C ATOM 225 SG CYS A 18 5.342 -2.146 7.456 1.00 0.00 S ATOM 0 H CYS A 18 6.535 -2.107 4.879 1.00 0.00 H new ATOM 0 HA CYS A 18 8.743 -3.352 6.400 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.147 -3.478 8.329 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.680 -1.852 7.947 1.00 0.00 H new ATOM 0 HG CYS A 18 5.228 -1.275 6.498 1.00 0.00 H new ATOM 230 N GLY A 19 5.775 -4.447 5.432 1.00 0.00 N ATOM 231 CA GLY A 19 5.064 -5.648 5.034 1.00 0.00 C ATOM 232 C GLY A 19 3.650 -5.692 5.578 1.00 0.00 C ATOM 233 O GLY A 19 2.823 -6.479 5.117 1.00 0.00 O ATOM 0 H GLY A 19 5.242 -3.583 5.339 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.033 -5.704 3.946 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.612 -6.523 5.383 1.00 0.00 H new ATOM 237 N LYS A 20 3.370 -4.845 6.563 1.00 0.00 N ATOM 238 CA LYS A 20 2.046 -4.789 7.171 1.00 0.00 C ATOM 239 C LYS A 20 0.973 -4.532 6.118 1.00 0.00 C ATOM 240 O LYS A 20 1.253 -3.977 5.055 1.00 0.00 O ATOM 241 CB LYS A 20 1.999 -3.695 8.240 1.00 0.00 C ATOM 242 CG LYS A 20 2.733 -4.061 9.519 1.00 0.00 C ATOM 243 CD LYS A 20 2.978 -2.841 10.391 1.00 0.00 C ATOM 244 CE LYS A 20 3.371 -3.238 11.806 1.00 0.00 C ATOM 245 NZ LYS A 20 3.522 -2.050 12.692 1.00 0.00 N ATOM 0 H LYS A 20 4.043 -4.188 6.957 1.00 0.00 H new ATOM 0 HA LYS A 20 1.847 -5.754 7.638 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.431 -2.781 7.832 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.958 -3.476 8.478 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.151 -4.796 10.075 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.686 -4.529 9.271 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.766 -2.230 9.951 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.078 -2.227 10.421 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.615 -3.906 12.219 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.308 -3.794 11.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.790 -2.361 13.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.261 -1.425 12.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.620 -1.533 12.737 1.00 0.00 H new ATOM 259 N VAL A 21 -0.256 -4.937 6.421 1.00 0.00 N ATOM 260 CA VAL A 21 -1.372 -4.747 5.501 1.00 0.00 C ATOM 261 C VAL A 21 -2.549 -4.075 6.197 1.00 0.00 C ATOM 262 O VAL A 21 -2.724 -4.203 7.409 1.00 0.00 O ATOM 263 CB VAL A 21 -1.840 -6.087 4.903 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.877 -5.854 3.816 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.654 -6.871 4.361 1.00 0.00 C ATOM 0 H VAL A 21 -0.504 -5.399 7.296 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.014 -4.104 4.697 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.305 -6.675 5.694 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.195 -6.812 3.406 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.738 -5.336 4.239 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.442 -5.246 3.023 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.003 -7.815 3.942 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.159 -6.290 3.583 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.050 -7.070 5.169 1.00 0.00 H new ATOM 275 N PHE A 22 -3.356 -3.357 5.422 1.00 0.00 N ATOM 276 CA PHE A 22 -4.518 -2.663 5.964 1.00 0.00 C ATOM 277 C PHE A 22 -5.731 -2.840 5.054 1.00 0.00 C ATOM 278 O PHE A 22 -5.623 -3.395 3.961 1.00 0.00 O ATOM 279 CB PHE A 22 -4.213 -1.174 6.142 1.00 0.00 C ATOM 280 CG PHE A 22 -2.955 -0.909 6.918 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.716 -1.217 6.380 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.011 -0.351 8.185 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.556 -0.974 7.092 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.855 -0.105 8.901 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.626 -0.418 8.354 1.00 0.00 C ATOM 0 H PHE A 22 -3.226 -3.241 4.417 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.748 -3.098 6.936 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.130 -0.708 5.160 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.051 -0.698 6.650 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.656 -1.652 5.393 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.969 -0.105 8.618 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.404 -1.219 6.662 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.912 0.332 9.887 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.279 -0.228 8.912 1.00 0.00 H new ATOM 295 N ARG A 23 -6.883 -2.365 5.515 1.00 0.00 N ATOM 296 CA ARG A 23 -8.116 -2.471 4.744 1.00 0.00 C ATOM 297 C ARG A 23 -8.613 -1.093 4.319 1.00 0.00 C ATOM 298 O ARG A 23 -9.814 -0.877 4.157 1.00 0.00 O ATOM 299 CB ARG A 23 -9.194 -3.183 5.564 1.00 0.00 C ATOM 300 CG ARG A 23 -10.274 -3.835 4.714 1.00 0.00 C ATOM 301 CD ARG A 23 -11.586 -3.950 5.474 1.00 0.00 C ATOM 302 NE ARG A 23 -11.528 -4.974 6.514 1.00 0.00 N ATOM 303 CZ ARG A 23 -12.587 -5.379 7.207 1.00 0.00 C ATOM 304 NH1 ARG A 23 -13.779 -4.849 6.972 1.00 0.00 N ATOM 305 NH2 ARG A 23 -12.454 -6.315 8.137 1.00 0.00 N ATOM 0 H ARG A 23 -6.989 -1.903 6.418 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.905 -3.054 3.847 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.723 -3.945 6.185 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.659 -2.465 6.239 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.427 -3.250 3.807 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.945 -4.826 4.402 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.829 -2.988 5.925 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.389 -4.187 4.777 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.625 -5.402 6.720 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -13.885 -4.129 6.258 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -14.590 -5.162 7.505 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.538 -6.725 8.321 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.268 -6.625 8.668 1.00 0.00 H new ATOM 319 N HIS A 24 -7.680 -0.163 4.139 1.00 0.00 N ATOM 320 CA HIS A 24 -8.023 1.195 3.732 1.00 0.00 C ATOM 321 C HIS A 24 -6.769 1.989 3.379 1.00 0.00 C ATOM 322 O HIS A 24 -5.661 1.625 3.770 1.00 0.00 O ATOM 323 CB HIS A 24 -8.792 1.905 4.846 1.00 0.00 C ATOM 324 CG HIS A 24 -9.761 2.931 4.345 1.00 0.00 C ATOM 325 ND1 HIS A 24 -9.565 4.288 4.495 1.00 0.00 N ATOM 326 CD2 HIS A 24 -10.938 2.792 3.691 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.581 4.939 3.957 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.428 4.055 3.461 1.00 0.00 N ATOM 0 H HIS A 24 -6.681 -0.325 4.269 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.655 1.134 2.846 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.333 1.163 5.433 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.081 2.386 5.518 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.405 1.862 3.403 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.699 6.012 3.928 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.303 4.274 2.985 1.00 0.00 H new ATOM 336 N ASN A 25 -6.952 3.075 2.635 1.00 0.00 N ATOM 337 CA ASN A 25 -5.835 3.920 2.227 1.00 0.00 C ATOM 338 C ASN A 25 -5.492 4.931 3.317 1.00 0.00 C ATOM 339 O ASN A 25 -4.327 5.278 3.511 1.00 0.00 O ATOM 340 CB ASN A 25 -6.170 4.651 0.926 1.00 0.00 C ATOM 341 CG ASN A 25 -4.961 5.340 0.322 1.00 0.00 C ATOM 342 OD1 ASN A 25 -3.939 5.519 0.985 1.00 0.00 O ATOM 343 ND2 ASN A 25 -5.073 5.730 -0.942 1.00 0.00 N ATOM 0 H ASN A 25 -7.863 3.391 2.302 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.968 3.280 2.063 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.576 3.940 0.207 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.948 5.390 1.118 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -4.293 6.199 -1.402 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.939 5.561 -1.453 1.00 0.00 H new ATOM 350 N SER A 26 -6.514 5.399 4.026 1.00 0.00 N ATOM 351 CA SER A 26 -6.321 6.373 5.094 1.00 0.00 C ATOM 352 C SER A 26 -5.496 5.776 6.231 1.00 0.00 C ATOM 353 O SER A 26 -4.808 6.494 6.957 1.00 0.00 O ATOM 354 CB SER A 26 -7.673 6.851 5.627 1.00 0.00 C ATOM 355 OG SER A 26 -7.518 7.976 6.475 1.00 0.00 O ATOM 0 H SER A 26 -7.484 5.120 3.880 1.00 0.00 H new ATOM 0 HA SER A 26 -5.779 7.224 4.682 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.326 7.108 4.793 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.158 6.043 6.175 1.00 0.00 H new ATOM 0 HG SER A 26 -8.396 8.263 6.801 1.00 0.00 H new ATOM 361 N TYR A 27 -5.571 4.458 6.379 1.00 0.00 N ATOM 362 CA TYR A 27 -4.833 3.764 7.427 1.00 0.00 C ATOM 363 C TYR A 27 -3.433 3.388 6.952 1.00 0.00 C ATOM 364 O TYR A 27 -2.497 3.300 7.748 1.00 0.00 O ATOM 365 CB TYR A 27 -5.589 2.508 7.865 1.00 0.00 C ATOM 366 CG TYR A 27 -7.069 2.734 8.074 1.00 0.00 C ATOM 367 CD1 TYR A 27 -7.544 3.937 8.582 1.00 0.00 C ATOM 368 CD2 TYR A 27 -7.993 1.744 7.764 1.00 0.00 C ATOM 369 CE1 TYR A 27 -8.895 4.147 8.775 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.347 1.946 7.952 1.00 0.00 C ATOM 371 CZ TYR A 27 -9.793 3.149 8.459 1.00 0.00 C ATOM 372 OH TYR A 27 -11.140 3.355 8.649 1.00 0.00 O ATOM 0 H TYR A 27 -6.135 3.849 5.786 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.739 4.440 8.277 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.451 1.731 7.113 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.152 2.136 8.792 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.844 4.721 8.830 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.647 0.800 7.369 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.247 5.088 9.171 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.052 1.167 7.703 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.635 2.555 8.376 1.00 0.00 H new ATOM 382 N LEU A 28 -3.297 3.169 5.649 1.00 0.00 N ATOM 383 CA LEU A 28 -2.011 2.804 5.065 1.00 0.00 C ATOM 384 C LEU A 28 -1.100 4.022 4.950 1.00 0.00 C ATOM 385 O LEU A 28 0.068 3.974 5.335 1.00 0.00 O ATOM 386 CB LEU A 28 -2.216 2.174 3.686 1.00 0.00 C ATOM 387 CG LEU A 28 -0.957 1.994 2.837 1.00 0.00 C ATOM 388 CD1 LEU A 28 0.051 1.112 3.557 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.309 1.404 1.479 1.00 0.00 C ATOM 0 H LEU A 28 -4.061 3.238 4.977 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.534 2.077 5.723 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.682 1.198 3.820 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.921 2.790 3.128 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.506 2.974 2.680 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.940 0.995 2.938 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.327 1.574 4.505 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.391 0.134 3.745 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.401 1.283 0.888 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.785 0.433 1.616 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.994 2.073 0.958 1.00 0.00 H new ATOM 401 N SER A 29 -1.643 5.113 4.420 1.00 0.00 N ATOM 402 CA SER A 29 -0.878 6.343 4.253 1.00 0.00 C ATOM 403 C SER A 29 -0.421 6.886 5.603 1.00 0.00 C ATOM 404 O SER A 29 0.746 7.236 5.781 1.00 0.00 O ATOM 405 CB SER A 29 -1.717 7.395 3.525 1.00 0.00 C ATOM 406 OG SER A 29 -0.894 8.294 2.802 1.00 0.00 O ATOM 0 H SER A 29 -2.609 5.170 4.099 1.00 0.00 H new ATOM 0 HA SER A 29 0.004 6.115 3.655 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.410 6.903 2.843 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.318 7.948 4.247 1.00 0.00 H new ATOM 0 HG SER A 29 -1.455 8.955 2.345 1.00 0.00 H new ATOM 412 N ARG A 30 -1.349 6.954 6.552 1.00 0.00 N ATOM 413 CA ARG A 30 -1.043 7.455 7.886 1.00 0.00 C ATOM 414 C ARG A 30 0.065 6.631 8.535 1.00 0.00 C ATOM 415 O ARG A 30 0.774 7.112 9.420 1.00 0.00 O ATOM 416 CB ARG A 30 -2.295 7.427 8.764 1.00 0.00 C ATOM 417 CG ARG A 30 -2.694 6.031 9.212 1.00 0.00 C ATOM 418 CD ARG A 30 -3.837 6.072 10.214 1.00 0.00 C ATOM 419 NE ARG A 30 -3.358 6.236 11.584 1.00 0.00 N ATOM 420 CZ ARG A 30 -2.665 5.308 12.236 1.00 0.00 C ATOM 421 NH1 ARG A 30 -2.372 4.158 11.646 1.00 0.00 N ATOM 422 NH2 ARG A 30 -2.264 5.531 13.481 1.00 0.00 N ATOM 0 H ARG A 30 -2.319 6.668 6.421 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.698 8.484 7.790 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.125 8.047 9.644 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.124 7.874 8.215 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.990 5.440 8.345 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.834 5.532 9.659 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.509 6.893 9.964 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.417 5.152 10.140 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.567 7.110 12.067 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.678 3.983 10.689 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.840 3.448 12.149 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.488 6.415 13.938 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.732 4.818 13.981 1.00 0.00 H new ATOM 436 N HIS A 31 0.208 5.386 8.091 1.00 0.00 N ATOM 437 CA HIS A 31 1.229 4.495 8.628 1.00 0.00 C ATOM 438 C HIS A 31 2.572 4.732 7.944 1.00 0.00 C ATOM 439 O HIS A 31 3.575 5.004 8.604 1.00 0.00 O ATOM 440 CB HIS A 31 0.806 3.036 8.454 1.00 0.00 C ATOM 441 CG HIS A 31 1.932 2.062 8.618 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.351 1.595 9.845 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.727 1.465 7.699 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.356 0.754 9.675 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.603 0.658 8.381 1.00 0.00 N ATOM 0 H HIS A 31 -0.371 4.972 7.360 1.00 0.00 H new ATOM 0 HA HIS A 31 1.340 4.709 9.691 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.027 2.803 9.180 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.368 2.909 7.464 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.681 1.599 6.628 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.885 0.234 10.460 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.327 0.078 7.957 1.00 0.00 H new ATOM 453 N GLN A 32 2.583 4.626 6.620 1.00 0.00 N ATOM 454 CA GLN A 32 3.803 4.828 5.848 1.00 0.00 C ATOM 455 C GLN A 32 4.635 5.966 6.431 1.00 0.00 C ATOM 456 O GLN A 32 5.856 5.998 6.277 1.00 0.00 O ATOM 457 CB GLN A 32 3.464 5.127 4.386 1.00 0.00 C ATOM 458 CG GLN A 32 3.034 3.899 3.599 1.00 0.00 C ATOM 459 CD GLN A 32 2.764 4.207 2.139 1.00 0.00 C ATOM 460 OE1 GLN A 32 1.987 5.105 1.815 1.00 0.00 O ATOM 461 NE2 GLN A 32 3.408 3.461 1.248 1.00 0.00 N ATOM 0 H GLN A 32 1.761 4.401 6.059 1.00 0.00 H new ATOM 0 HA GLN A 32 4.389 3.910 5.898 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.666 5.869 4.351 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.334 5.572 3.903 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.811 3.137 3.668 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.135 3.479 4.050 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.043 2.727 1.561 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.267 3.622 0.251 1.00 0.00 H new ATOM 470 N ARG A 33 3.965 6.899 7.100 1.00 0.00 N ATOM 471 CA ARG A 33 4.642 8.040 7.705 1.00 0.00 C ATOM 472 C ARG A 33 5.833 7.583 8.543 1.00 0.00 C ATOM 473 O ARG A 33 6.929 8.132 8.431 1.00 0.00 O ATOM 474 CB ARG A 33 3.667 8.835 8.575 1.00 0.00 C ATOM 475 CG ARG A 33 2.406 9.263 7.843 1.00 0.00 C ATOM 476 CD ARG A 33 1.827 10.541 8.430 1.00 0.00 C ATOM 477 NE ARG A 33 2.804 11.626 8.449 1.00 0.00 N ATOM 478 CZ ARG A 33 2.521 12.862 8.845 1.00 0.00 C ATOM 479 NH1 ARG A 33 1.297 13.167 9.253 1.00 0.00 N ATOM 480 NH2 ARG A 33 3.464 13.795 8.835 1.00 0.00 N ATOM 0 H ARG A 33 2.954 6.887 7.237 1.00 0.00 H new ATOM 0 HA ARG A 33 5.009 8.681 6.903 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.388 8.231 9.438 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.174 9.721 8.957 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.631 9.416 6.787 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.664 8.467 7.899 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.958 10.846 7.847 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.479 10.349 9.445 1.00 0.00 H new ATOM 0 HE ARG A 33 3.755 11.424 8.142 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.570 12.452 9.263 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.082 14.117 9.557 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.407 13.564 8.523 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.246 14.744 9.139 1.00 0.00 H new ATOM 494 N ILE A 34 5.608 6.578 9.383 1.00 0.00 N ATOM 495 CA ILE A 34 6.662 6.048 10.239 1.00 0.00 C ATOM 496 C ILE A 34 7.898 5.679 9.425 1.00 0.00 C ATOM 497 O ILE A 34 9.001 5.574 9.963 1.00 0.00 O ATOM 498 CB ILE A 34 6.185 4.808 11.017 1.00 0.00 C ATOM 499 CG1 ILE A 34 6.043 3.611 10.075 1.00 0.00 C ATOM 500 CG2 ILE A 34 4.866 5.098 11.718 1.00 0.00 C ATOM 501 CD1 ILE A 34 5.872 2.292 10.796 1.00 0.00 C ATOM 0 H ILE A 34 4.705 6.115 9.489 1.00 0.00 H new ATOM 0 HA ILE A 34 6.918 6.835 10.948 1.00 0.00 H new ATOM 0 HB ILE A 34 6.930 4.563 11.774 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.186 3.773 9.422 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.924 3.555 9.436 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.542 4.212 12.264 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.999 5.925 12.415 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.112 5.365 10.978 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.777 1.488 10.066 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.740 2.108 11.428 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.975 2.329 11.414 1.00 0.00 H new ATOM 513 N HIS A 35 7.707 5.485 8.124 1.00 0.00 N ATOM 514 CA HIS A 35 8.806 5.130 7.234 1.00 0.00 C ATOM 515 C HIS A 35 9.419 6.377 6.603 1.00 0.00 C ATOM 516 O HIS A 35 10.639 6.540 6.582 1.00 0.00 O ATOM 517 CB HIS A 35 8.319 4.178 6.141 1.00 0.00 C ATOM 518 CG HIS A 35 7.961 2.816 6.649 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.881 1.956 7.212 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.774 2.166 6.680 1.00 0.00 C ATOM 521 CE1 HIS A 35 8.276 0.836 7.564 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.996 0.938 7.252 1.00 0.00 N ATOM 0 H HIS A 35 6.801 5.568 7.663 1.00 0.00 H new ATOM 0 HA HIS A 35 9.572 4.629 7.826 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.448 4.615 5.652 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.096 4.081 5.382 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.828 2.543 6.321 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.747 -0.018 8.028 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.288 0.221 7.410 1.00 0.00 H new