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 90:sc= 0.7 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= 1.13 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.123 K(o=-2.2,f=-4.3) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.14! C(o=-2.2!,f=-6.7!) 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= -0.0596 X(o=-0.06,f=-0.47) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.0777 K(o=-0.078,f=-1.9) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.37) 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= -0.0195 K(o=-0.02,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.605 -7.995 1.284 1.00 0.00 N ATOM 103 CA LYS A 11 -6.122 -6.668 0.969 1.00 0.00 C ATOM 104 C LYS A 11 -5.252 -5.980 -0.078 1.00 0.00 C ATOM 105 O LYS A 11 -4.037 -6.170 -0.132 1.00 0.00 O ATOM 106 CB LYS A 11 -6.189 -5.811 2.235 1.00 0.00 C ATOM 107 CG LYS A 11 -7.498 -5.946 2.993 1.00 0.00 C ATOM 108 CD LYS A 11 -8.006 -7.379 2.978 1.00 0.00 C ATOM 109 CE LYS A 11 -9.213 -7.552 3.887 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.814 -7.923 5.273 1.00 0.00 N ATOM 0 HA LYS A 11 -7.127 -6.784 0.562 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.367 -6.088 2.895 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.042 -4.766 1.964 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.358 -5.619 4.023 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.246 -5.289 2.549 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.273 -7.661 1.959 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.210 -8.052 3.297 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.786 -6.625 3.910 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.868 -8.322 3.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.664 -8.032 5.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.289 -8.820 5.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.210 -7.176 5.672 1.00 0.00 H new ATOM 124 N PRO A 12 -5.886 -5.160 -0.929 1.00 0.00 N ATOM 125 CA PRO A 12 -5.188 -4.426 -1.989 1.00 0.00 C ATOM 126 C PRO A 12 -4.295 -3.320 -1.436 1.00 0.00 C ATOM 127 O PRO A 12 -3.574 -2.660 -2.184 1.00 0.00 O ATOM 128 CB PRO A 12 -6.329 -3.828 -2.816 1.00 0.00 C ATOM 129 CG PRO A 12 -7.472 -3.724 -1.866 1.00 0.00 C ATOM 130 CD PRO A 12 -7.333 -4.887 -0.922 1.00 0.00 C ATOM 0 HA PRO A 12 -4.521 -5.071 -2.561 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.058 -2.851 -3.217 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.577 -4.464 -3.666 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.446 -2.778 -1.326 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.424 -3.763 -2.395 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.690 -4.638 0.077 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.907 -5.750 -1.260 1.00 0.00 H new ATOM 138 N TYR A 13 -4.347 -3.125 -0.123 1.00 0.00 N ATOM 139 CA TYR A 13 -3.544 -2.098 0.529 1.00 0.00 C ATOM 140 C TYR A 13 -2.586 -2.717 1.543 1.00 0.00 C ATOM 141 O TYR A 13 -2.991 -3.112 2.636 1.00 0.00 O ATOM 142 CB TYR A 13 -4.448 -1.077 1.223 1.00 0.00 C ATOM 143 CG TYR A 13 -5.428 -0.403 0.289 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.079 0.752 -0.400 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.703 -0.921 0.096 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.971 1.371 -1.254 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.601 -0.309 -0.756 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.231 0.837 -1.429 1.00 0.00 C ATOM 149 OH TYR A 13 -8.123 1.450 -2.278 1.00 0.00 O ATOM 0 H TYR A 13 -4.937 -3.665 0.510 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.957 -1.592 -0.237 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.001 -1.576 2.019 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.827 -0.316 1.695 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.094 1.173 -0.266 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.997 -1.818 0.621 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.684 2.268 -1.782 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.588 -0.725 -0.895 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.964 0.946 -2.288 1.00 0.00 H new ATOM 159 N LYS A 14 -1.313 -2.798 1.171 1.00 0.00 N ATOM 160 CA LYS A 14 -0.295 -3.367 2.046 1.00 0.00 C ATOM 161 C LYS A 14 1.006 -2.575 1.954 1.00 0.00 C ATOM 162 O LYS A 14 1.511 -2.317 0.861 1.00 0.00 O ATOM 163 CB LYS A 14 -0.040 -4.831 1.681 1.00 0.00 C ATOM 164 CG LYS A 14 1.275 -5.371 2.216 1.00 0.00 C ATOM 165 CD LYS A 14 1.526 -6.794 1.745 1.00 0.00 C ATOM 166 CE LYS A 14 2.984 -7.190 1.922 1.00 0.00 C ATOM 167 NZ LYS A 14 3.208 -8.631 1.621 1.00 0.00 N ATOM 0 H LYS A 14 -0.962 -2.477 0.269 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.661 -3.313 3.071 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.857 -5.441 2.067 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.051 -4.933 0.596 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.093 -4.729 1.889 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.264 -5.344 3.306 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.891 -7.481 2.304 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.248 -6.885 0.695 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.608 -6.581 1.267 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.296 -6.980 2.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.214 -8.861 1.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.632 -9.213 2.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.935 -8.827 0.637 1.00 0.00 H new ATOM 181 N CYS A 15 1.544 -2.195 3.107 1.00 0.00 N ATOM 182 CA CYS A 15 2.787 -1.434 3.157 1.00 0.00 C ATOM 183 C CYS A 15 3.900 -2.159 2.406 1.00 0.00 C ATOM 184 O CYS A 15 4.115 -3.354 2.599 1.00 0.00 O ATOM 185 CB CYS A 15 3.207 -1.198 4.609 1.00 0.00 C ATOM 186 SG CYS A 15 4.390 0.170 4.828 1.00 0.00 S ATOM 0 H CYS A 15 1.139 -2.401 4.020 1.00 0.00 H new ATOM 0 HA CYS A 15 2.614 -0.472 2.675 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.317 -0.994 5.205 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.650 -2.113 5.001 1.00 0.00 H new ATOM 0 HG CYS A 15 3.740 1.279 5.021 1.00 0.00 H new ATOM 191 N ASN A 16 4.603 -1.426 1.549 1.00 0.00 N ATOM 192 CA ASN A 16 5.693 -1.998 0.768 1.00 0.00 C ATOM 193 C ASN A 16 7.044 -1.668 1.396 1.00 0.00 C ATOM 194 O ASN A 16 8.088 -1.833 0.766 1.00 0.00 O ATOM 195 CB ASN A 16 5.646 -1.479 -0.670 1.00 0.00 C ATOM 196 CG ASN A 16 4.762 -2.328 -1.563 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.836 -3.557 -1.540 1.00 0.00 O ATOM 198 ND2 ASN A 16 3.921 -1.675 -2.356 1.00 0.00 N ATOM 0 H ASN A 16 4.437 -0.434 1.378 1.00 0.00 H new ATOM 0 HA ASN A 16 5.571 -3.081 0.760 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.280 -0.452 -0.671 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.656 -1.457 -1.079 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.302 -2.193 -2.980 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.894 -0.655 -2.342 1.00 0.00 H new ATOM 205 N GLU A 17 7.014 -1.202 2.641 1.00 0.00 N ATOM 206 CA GLU A 17 8.236 -0.849 3.353 1.00 0.00 C ATOM 207 C GLU A 17 8.526 -1.851 4.467 1.00 0.00 C ATOM 208 O GLU A 17 9.677 -2.215 4.706 1.00 0.00 O ATOM 209 CB GLU A 17 8.123 0.561 3.937 1.00 0.00 C ATOM 210 CG GLU A 17 8.094 1.656 2.884 1.00 0.00 C ATOM 211 CD GLU A 17 9.482 2.124 2.491 1.00 0.00 C ATOM 212 OE1 GLU A 17 10.423 1.305 2.554 1.00 0.00 O ATOM 213 OE2 GLU A 17 9.628 3.307 2.122 1.00 0.00 O ATOM 0 H GLU A 17 6.157 -1.060 3.176 1.00 0.00 H new ATOM 0 HA GLU A 17 9.061 -0.875 2.641 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.217 0.624 4.539 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.964 0.736 4.608 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.574 1.290 1.999 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.522 2.504 3.262 1.00 0.00 H new ATOM 220 N CYS A 18 7.472 -2.293 5.146 1.00 0.00 N ATOM 221 CA CYS A 18 7.611 -3.251 6.235 1.00 0.00 C ATOM 222 C CYS A 18 6.863 -4.544 5.921 1.00 0.00 C ATOM 223 O CYS A 18 7.344 -5.638 6.212 1.00 0.00 O ATOM 224 CB CYS A 18 7.088 -2.651 7.541 1.00 0.00 C ATOM 225 SG CYS A 18 5.367 -2.058 7.450 1.00 0.00 S ATOM 0 H CYS A 18 6.512 -2.002 4.960 1.00 0.00 H new ATOM 0 HA CYS A 18 8.670 -3.482 6.348 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.161 -3.401 8.328 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.732 -1.821 7.831 1.00 0.00 H new ATOM 0 HG CYS A 18 5.235 -1.264 6.429 1.00 0.00 H new ATOM 230 N GLY A 19 5.682 -4.408 5.324 1.00 0.00 N ATOM 231 CA GLY A 19 4.887 -5.572 4.980 1.00 0.00 C ATOM 232 C GLY A 19 3.490 -5.513 5.567 1.00 0.00 C ATOM 233 O GLY A 19 2.578 -6.187 5.088 1.00 0.00 O ATOM 0 H GLY A 19 5.262 -3.513 5.073 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.819 -5.654 3.895 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.390 -6.471 5.337 1.00 0.00 H new ATOM 237 N LYS A 20 3.322 -4.708 6.611 1.00 0.00 N ATOM 238 CA LYS A 20 2.027 -4.564 7.266 1.00 0.00 C ATOM 239 C LYS A 20 0.916 -4.377 6.238 1.00 0.00 C ATOM 240 O LYS A 20 1.127 -3.784 5.180 1.00 0.00 O ATOM 241 CB LYS A 20 2.050 -3.376 8.230 1.00 0.00 C ATOM 242 CG LYS A 20 2.484 -3.744 9.638 1.00 0.00 C ATOM 243 CD LYS A 20 1.981 -2.736 10.658 1.00 0.00 C ATOM 244 CE LYS A 20 0.531 -3.001 11.035 1.00 0.00 C ATOM 245 NZ LYS A 20 0.409 -4.103 12.029 1.00 0.00 N ATOM 0 H LYS A 20 4.067 -4.145 7.022 1.00 0.00 H new ATOM 0 HA LYS A 20 1.828 -5.476 7.828 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.724 -2.614 7.838 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.055 -2.932 8.270 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.107 -4.736 9.888 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.572 -3.796 9.682 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.604 -2.779 11.551 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.074 -1.729 10.252 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.090 -2.092 11.445 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.036 -3.255 10.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.594 -4.253 12.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.806 -4.977 11.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.929 -3.850 12.893 1.00 0.00 H new ATOM 259 N VAL A 21 -0.270 -4.886 6.557 1.00 0.00 N ATOM 260 CA VAL A 21 -1.416 -4.773 5.662 1.00 0.00 C ATOM 261 C VAL A 21 -2.563 -4.022 6.330 1.00 0.00 C ATOM 262 O VAL A 21 -2.726 -4.074 7.550 1.00 0.00 O ATOM 263 CB VAL A 21 -1.917 -6.158 5.213 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.863 -6.027 4.030 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.743 -7.063 4.870 1.00 0.00 C ATOM 0 H VAL A 21 -0.462 -5.380 7.428 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.080 -4.216 4.788 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.467 -6.611 6.038 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.206 -7.016 3.727 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.720 -5.417 4.315 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.342 -5.554 3.198 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.115 -8.038 4.555 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.164 -6.617 4.062 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.108 -7.184 5.748 1.00 0.00 H new ATOM 275 N PHE A 22 -3.356 -3.325 5.524 1.00 0.00 N ATOM 276 CA PHE A 22 -4.488 -2.563 6.036 1.00 0.00 C ATOM 277 C PHE A 22 -5.690 -2.681 5.104 1.00 0.00 C ATOM 278 O PHE A 22 -5.538 -2.909 3.904 1.00 0.00 O ATOM 279 CB PHE A 22 -4.104 -1.092 6.208 1.00 0.00 C ATOM 280 CG PHE A 22 -2.755 -0.894 6.837 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.606 -1.332 6.197 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.634 -0.271 8.069 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.363 -1.151 6.773 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.394 -0.087 8.649 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.257 -0.529 8.001 1.00 0.00 C ATOM 0 H PHE A 22 -3.235 -3.272 4.513 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.762 -2.976 7.007 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.116 -0.605 5.233 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.858 -0.597 6.821 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.683 -1.820 5.237 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.520 0.075 8.582 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.524 -1.496 6.263 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.313 0.402 9.609 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.713 -0.388 8.454 1.00 0.00 H new ATOM 295 N ARG A 23 -6.885 -2.524 5.665 1.00 0.00 N ATOM 296 CA ARG A 23 -8.113 -2.615 4.885 1.00 0.00 C ATOM 297 C ARG A 23 -8.298 -1.375 4.016 1.00 0.00 C ATOM 298 O ARG A 23 -8.490 -1.476 2.804 1.00 0.00 O ATOM 299 CB ARG A 23 -9.319 -2.786 5.811 1.00 0.00 C ATOM 300 CG ARG A 23 -10.578 -3.243 5.094 1.00 0.00 C ATOM 301 CD ARG A 23 -11.286 -2.080 4.416 1.00 0.00 C ATOM 302 NE ARG A 23 -12.601 -2.461 3.907 1.00 0.00 N ATOM 303 CZ ARG A 23 -13.307 -1.715 3.065 1.00 0.00 C ATOM 304 NH1 ARG A 23 -12.827 -0.555 2.639 1.00 0.00 N ATOM 305 NH2 ARG A 23 -14.496 -2.130 2.646 1.00 0.00 N ATOM 0 H ARG A 23 -7.028 -2.333 6.657 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.037 -3.486 4.234 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.070 -3.510 6.587 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.520 -1.838 6.311 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.321 -3.997 4.350 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -11.253 -3.716 5.807 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.396 -1.259 5.125 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.672 -1.711 3.594 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.999 -3.348 4.215 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.913 -0.233 2.958 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.372 0.016 1.992 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.868 -3.022 2.971 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -15.038 -1.556 1.999 1.00 0.00 H new ATOM 319 N HIS A 24 -8.239 -0.204 4.643 1.00 0.00 N ATOM 320 CA HIS A 24 -8.400 1.056 3.927 1.00 0.00 C ATOM 321 C HIS A 24 -7.043 1.637 3.538 1.00 0.00 C ATOM 322 O HIS A 24 -6.000 1.130 3.948 1.00 0.00 O ATOM 323 CB HIS A 24 -9.170 2.060 4.785 1.00 0.00 C ATOM 324 CG HIS A 24 -9.977 3.036 3.986 1.00 0.00 C ATOM 325 ND1 HIS A 24 -9.675 4.380 3.912 1.00 0.00 N ATOM 326 CD2 HIS A 24 -11.080 2.857 3.221 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.558 4.985 3.138 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.421 4.083 2.706 1.00 0.00 N ATOM 0 H HIS A 24 -8.081 -0.102 5.645 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.966 0.858 3.017 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.834 1.517 5.457 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.464 2.609 5.408 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.595 1.924 3.048 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.572 6.038 2.899 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.212 4.268 2.090 1.00 0.00 H new ATOM 336 N ASN A 25 -7.067 2.702 2.743 1.00 0.00 N ATOM 337 CA ASN A 25 -5.839 3.350 2.298 1.00 0.00 C ATOM 338 C ASN A 25 -5.400 4.424 3.289 1.00 0.00 C ATOM 339 O ASN A 25 -4.210 4.588 3.556 1.00 0.00 O ATOM 340 CB ASN A 25 -6.038 3.970 0.913 1.00 0.00 C ATOM 341 CG ASN A 25 -4.806 4.707 0.427 1.00 0.00 C ATOM 342 OD1 ASN A 25 -3.677 4.294 0.692 1.00 0.00 O ATOM 343 ND2 ASN A 25 -5.017 5.805 -0.289 1.00 0.00 N ATOM 0 H ASN A 25 -7.923 3.134 2.394 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.058 2.592 2.241 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.294 3.186 0.200 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.882 4.659 0.944 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -4.226 6.343 -0.643 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.970 6.111 -0.485 1.00 0.00 H new ATOM 350 N SER A 26 -6.371 5.152 3.833 1.00 0.00 N ATOM 351 CA SER A 26 -6.085 6.212 4.793 1.00 0.00 C ATOM 352 C SER A 26 -5.221 5.690 5.937 1.00 0.00 C ATOM 353 O SER A 26 -4.381 6.412 6.474 1.00 0.00 O ATOM 354 CB SER A 26 -7.388 6.793 5.346 1.00 0.00 C ATOM 355 OG SER A 26 -7.141 7.613 6.475 1.00 0.00 O ATOM 0 H SER A 26 -7.362 5.027 3.625 1.00 0.00 H new ATOM 0 HA SER A 26 -5.536 6.999 4.276 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.888 7.375 4.572 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.063 5.983 5.621 1.00 0.00 H new ATOM 0 HG SER A 26 -7.989 7.974 6.809 1.00 0.00 H new ATOM 361 N TYR A 27 -5.434 4.432 6.304 1.00 0.00 N ATOM 362 CA TYR A 27 -4.677 3.813 7.386 1.00 0.00 C ATOM 363 C TYR A 27 -3.268 3.450 6.927 1.00 0.00 C ATOM 364 O TYR A 27 -2.324 3.455 7.719 1.00 0.00 O ATOM 365 CB TYR A 27 -5.399 2.562 7.890 1.00 0.00 C ATOM 366 CG TYR A 27 -6.783 2.838 8.431 1.00 0.00 C ATOM 367 CD1 TYR A 27 -6.999 3.846 9.362 1.00 0.00 C ATOM 368 CD2 TYR A 27 -7.877 2.091 8.009 1.00 0.00 C ATOM 369 CE1 TYR A 27 -8.262 4.101 9.859 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.144 2.340 8.500 1.00 0.00 C ATOM 371 CZ TYR A 27 -9.331 3.346 9.425 1.00 0.00 C ATOM 372 OH TYR A 27 -10.592 3.598 9.917 1.00 0.00 O ATOM 0 H TYR A 27 -6.124 3.820 5.869 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.600 4.534 8.200 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.474 1.843 7.075 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.799 2.097 8.672 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.165 4.441 9.703 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.734 1.303 7.285 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -8.412 4.888 10.584 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.983 1.750 8.162 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.232 2.979 9.509 1.00 0.00 H new ATOM 382 N LEU A 28 -3.133 3.137 5.643 1.00 0.00 N ATOM 383 CA LEU A 28 -1.839 2.773 5.076 1.00 0.00 C ATOM 384 C LEU A 28 -0.944 3.999 4.930 1.00 0.00 C ATOM 385 O LEU A 28 0.219 3.983 5.334 1.00 0.00 O ATOM 386 CB LEU A 28 -2.028 2.099 3.716 1.00 0.00 C ATOM 387 CG LEU A 28 -0.750 1.811 2.927 1.00 0.00 C ATOM 388 CD1 LEU A 28 0.317 1.222 3.835 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.041 0.873 1.764 1.00 0.00 C ATOM 0 H LEU A 28 -3.904 3.128 4.975 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.355 2.073 5.757 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.556 1.158 3.869 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.673 2.731 3.106 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.375 2.752 2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.219 1.024 3.256 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.546 1.928 4.633 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.048 0.291 4.269 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.120 0.679 1.214 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.440 -0.067 2.146 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.771 1.334 1.099 1.00 0.00 H new ATOM 401 N SER A 29 -1.494 5.061 4.351 1.00 0.00 N ATOM 402 CA SER A 29 -0.745 6.296 4.149 1.00 0.00 C ATOM 403 C SER A 29 -0.286 6.877 5.484 1.00 0.00 C ATOM 404 O SER A 29 0.904 7.107 5.696 1.00 0.00 O ATOM 405 CB SER A 29 -1.601 7.320 3.402 1.00 0.00 C ATOM 406 OG SER A 29 -1.648 7.030 2.015 1.00 0.00 O ATOM 0 H SER A 29 -2.456 5.091 4.013 1.00 0.00 H new ATOM 0 HA SER A 29 0.136 6.064 3.551 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.611 7.322 3.811 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.194 8.320 3.554 1.00 0.00 H new ATOM 0 HG SER A 29 -2.202 7.698 1.560 1.00 0.00 H new ATOM 412 N ARG A 30 -1.240 7.111 6.379 1.00 0.00 N ATOM 413 CA ARG A 30 -0.936 7.666 7.692 1.00 0.00 C ATOM 414 C ARG A 30 0.131 6.835 8.400 1.00 0.00 C ATOM 415 O ARG A 30 0.854 7.337 9.261 1.00 0.00 O ATOM 416 CB ARG A 30 -2.201 7.728 8.549 1.00 0.00 C ATOM 417 CG ARG A 30 -2.514 6.426 9.269 1.00 0.00 C ATOM 418 CD ARG A 30 -3.736 6.563 10.163 1.00 0.00 C ATOM 419 NE ARG A 30 -3.506 7.492 11.266 1.00 0.00 N ATOM 420 CZ ARG A 30 -4.408 7.756 12.205 1.00 0.00 C ATOM 421 NH1 ARG A 30 -5.594 7.165 12.174 1.00 0.00 N ATOM 422 NH2 ARG A 30 -4.123 8.613 13.177 1.00 0.00 N ATOM 0 H ARG A 30 -2.230 6.925 6.219 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.551 8.676 7.551 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.092 8.524 9.286 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.046 7.995 7.915 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.684 5.636 8.537 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.655 6.125 9.869 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.583 6.908 9.569 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.004 5.585 10.563 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.603 7.964 11.318 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.816 6.506 11.428 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.285 7.369 12.896 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.211 9.069 13.203 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.816 8.815 13.898 1.00 0.00 H new ATOM 436 N HIS A 31 0.222 5.561 8.031 1.00 0.00 N ATOM 437 CA HIS A 31 1.200 4.660 8.630 1.00 0.00 C ATOM 438 C HIS A 31 2.586 4.889 8.034 1.00 0.00 C ATOM 439 O HIS A 31 3.578 4.965 8.759 1.00 0.00 O ATOM 440 CB HIS A 31 0.778 3.205 8.424 1.00 0.00 C ATOM 441 CG HIS A 31 1.895 2.225 8.606 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.375 1.852 9.844 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.628 1.539 7.698 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.355 0.980 9.689 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.528 0.773 8.397 1.00 0.00 N ATOM 0 H HIS A 31 -0.369 5.130 7.321 1.00 0.00 H new ATOM 0 HA HIS A 31 1.244 4.870 9.699 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.022 2.965 9.124 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.368 3.093 7.420 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.524 1.586 6.624 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.919 0.515 10.484 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.218 0.146 7.985 1.00 0.00 H new ATOM 453 N GLN A 32 2.646 4.995 6.711 1.00 0.00 N ATOM 454 CA GLN A 32 3.910 5.214 6.019 1.00 0.00 C ATOM 455 C GLN A 32 4.691 6.357 6.659 1.00 0.00 C ATOM 456 O GLN A 32 5.900 6.481 6.463 1.00 0.00 O ATOM 457 CB GLN A 32 3.662 5.516 4.540 1.00 0.00 C ATOM 458 CG GLN A 32 3.225 4.302 3.736 1.00 0.00 C ATOM 459 CD GLN A 32 3.269 4.546 2.240 1.00 0.00 C ATOM 460 OE1 GLN A 32 3.980 5.431 1.765 1.00 0.00 O ATOM 461 NE2 GLN A 32 2.507 3.759 1.490 1.00 0.00 N ATOM 0 H GLN A 32 1.834 4.933 6.097 1.00 0.00 H new ATOM 0 HA GLN A 32 4.502 4.302 6.102 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.898 6.289 4.459 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.574 5.922 4.103 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.869 3.457 3.982 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.211 4.025 4.025 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.933 3.038 1.927 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.495 3.876 0.477 1.00 0.00 H new ATOM 470 N ARG A 33 3.992 7.189 7.424 1.00 0.00 N ATOM 471 CA ARG A 33 4.620 8.322 8.092 1.00 0.00 C ATOM 472 C ARG A 33 5.850 7.878 8.877 1.00 0.00 C ATOM 473 O ARG A 33 6.883 8.548 8.864 1.00 0.00 O ATOM 474 CB ARG A 33 3.623 9.006 9.029 1.00 0.00 C ATOM 475 CG ARG A 33 2.326 9.411 8.348 1.00 0.00 C ATOM 476 CD ARG A 33 2.436 10.789 7.714 1.00 0.00 C ATOM 477 NE ARG A 33 3.081 10.739 6.405 1.00 0.00 N ATOM 478 CZ ARG A 33 2.499 10.243 5.318 1.00 0.00 C ATOM 479 NH1 ARG A 33 1.267 9.758 5.384 1.00 0.00 N ATOM 480 NH2 ARG A 33 3.150 10.233 4.162 1.00 0.00 N ATOM 0 H ARG A 33 2.991 7.100 7.596 1.00 0.00 H new ATOM 0 HA ARG A 33 4.936 9.032 7.328 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.395 8.334 9.856 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.090 9.892 9.458 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.071 8.677 7.584 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.515 9.408 9.076 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.441 11.221 7.611 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.003 11.447 8.373 1.00 0.00 H new ATOM 0 HE ARG A 33 4.029 11.104 6.320 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.763 9.765 6.271 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.823 9.378 4.548 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.098 10.606 4.107 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.703 9.852 3.328 1.00 0.00 H new ATOM 494 N ILE A 34 5.732 6.744 9.561 1.00 0.00 N ATOM 495 CA ILE A 34 6.834 6.211 10.351 1.00 0.00 C ATOM 496 C ILE A 34 7.976 5.743 9.456 1.00 0.00 C ATOM 497 O ILE A 34 9.108 5.577 9.911 1.00 0.00 O ATOM 498 CB ILE A 34 6.375 5.036 11.236 1.00 0.00 C ATOM 499 CG1 ILE A 34 5.991 3.836 10.368 1.00 0.00 C ATOM 500 CG2 ILE A 34 5.206 5.458 12.113 1.00 0.00 C ATOM 501 CD1 ILE A 34 6.223 2.503 11.044 1.00 0.00 C ATOM 0 H ILE A 34 4.884 6.177 9.583 1.00 0.00 H new ATOM 0 HA ILE A 34 7.185 7.021 10.990 1.00 0.00 H new ATOM 0 HB ILE A 34 7.202 4.743 11.883 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.939 3.917 10.095 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.565 3.869 9.442 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.893 4.617 12.732 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.511 6.286 12.753 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.374 5.774 11.483 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.929 1.698 10.371 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.279 2.400 11.293 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.628 2.449 11.956 1.00 0.00 H new ATOM 513 N HIS A 35 7.672 5.532 8.179 1.00 0.00 N ATOM 514 CA HIS A 35 8.674 5.085 7.218 1.00 0.00 C ATOM 515 C HIS A 35 9.422 6.274 6.620 1.00 0.00 C ATOM 516 O HIS A 35 10.653 6.307 6.612 1.00 0.00 O ATOM 517 CB HIS A 35 8.016 4.270 6.105 1.00 0.00 C ATOM 518 CG HIS A 35 7.717 2.855 6.495 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.683 1.874 6.565 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.552 2.259 6.840 1.00 0.00 C ATOM 521 CE1 HIS A 35 8.125 0.735 6.934 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.832 0.942 7.108 1.00 0.00 N ATOM 0 H HIS A 35 6.740 5.663 7.786 1.00 0.00 H new ATOM 0 HA HIS A 35 9.391 4.455 7.744 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.089 4.760 5.807 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.670 4.267 5.233 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.582 2.732 6.894 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.638 -0.205 7.070 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.152 0.238 7.395 1.00 0.00 H new