USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 196 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 -170:sc= -0.7 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= -0.65 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.3 K(o=-5.2,f=-9.3!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.58 X(o=-5.2,f=-4.9) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS :FLIP no HD1:sc= -0.734 F(o=-2.6!,f=-0.73) USER MOD Single : A 20 LYS NZ :NH3+ 152:sc= -0.295 (180deg=-1.39!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -126:sc= -0.0439 (180deg=-1.17) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.846 K(o=-0.85,f=-2.4!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot -74:sc= 0.309 USER MOD ----------------------------------------------------------------- ATOM 102 N ASN A 11 11.149 -0.925 -1.911 1.00 0.00 N ATOM 103 CA ASN A 11 10.078 -0.587 -0.981 1.00 0.00 C ATOM 104 C ASN A 11 10.042 -1.568 0.187 1.00 0.00 C ATOM 105 O ASN A 11 9.263 -2.520 0.207 1.00 0.00 O ATOM 106 CB ASN A 11 8.728 -0.587 -1.702 1.00 0.00 C ATOM 107 CG ASN A 11 8.812 0.030 -3.085 1.00 0.00 C ATOM 108 OD1 ASN A 11 9.457 1.061 -3.279 1.00 0.00 O ATOM 109 ND2 ASN A 11 8.158 -0.599 -4.054 1.00 0.00 N ATOM 0 HA ASN A 11 10.273 0.411 -0.589 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.364 -1.611 -1.785 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.000 -0.037 -1.105 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.177 -0.231 -5.005 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.636 -1.451 -3.848 1.00 0.00 H new ATOM 116 N PRO A 12 10.906 -1.330 1.185 1.00 0.00 N ATOM 117 CA PRO A 12 10.993 -2.181 2.376 1.00 0.00 C ATOM 118 C PRO A 12 9.768 -2.047 3.274 1.00 0.00 C ATOM 119 O PRO A 12 9.636 -2.758 4.271 1.00 0.00 O ATOM 120 CB PRO A 12 12.241 -1.660 3.094 1.00 0.00 C ATOM 121 CG PRO A 12 12.376 -0.247 2.642 1.00 0.00 C ATOM 122 CD PRO A 12 11.865 -0.213 1.228 1.00 0.00 C ATOM 0 HA PRO A 12 11.043 -3.239 2.118 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.129 -1.720 4.177 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.122 -2.246 2.832 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.801 0.423 3.281 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.415 0.080 2.689 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.385 0.738 0.997 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.671 -0.347 0.506 1.00 0.00 H new ATOM 130 N TYR A 13 8.873 -1.134 2.914 1.00 0.00 N ATOM 131 CA TYR A 13 7.659 -0.906 3.689 1.00 0.00 C ATOM 132 C TYR A 13 6.418 -1.240 2.867 1.00 0.00 C ATOM 133 O TYR A 13 6.030 -0.486 1.975 1.00 0.00 O ATOM 134 CB TYR A 13 7.596 0.547 4.162 1.00 0.00 C ATOM 135 CG TYR A 13 8.846 1.006 4.877 1.00 0.00 C ATOM 136 CD1 TYR A 13 9.901 1.578 4.176 1.00 0.00 C ATOM 137 CD2 TYR A 13 8.973 0.869 6.254 1.00 0.00 C ATOM 138 CE1 TYR A 13 11.045 1.999 4.825 1.00 0.00 C ATOM 139 CE2 TYR A 13 10.113 1.288 6.911 1.00 0.00 C ATOM 140 CZ TYR A 13 11.147 1.852 6.192 1.00 0.00 C ATOM 141 OH TYR A 13 12.285 2.270 6.843 1.00 0.00 O ATOM 0 H TYR A 13 8.965 -0.540 2.090 1.00 0.00 H new ATOM 0 HA TYR A 13 7.684 -1.563 4.559 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.422 1.193 3.302 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.742 0.667 4.828 1.00 0.00 H new ATOM 0 HD1 TYR A 13 9.825 1.695 3.105 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.166 0.427 6.820 1.00 0.00 H new ATOM 0 HE1 TYR A 13 11.856 2.441 4.265 1.00 0.00 H new ATOM 0 HE2 TYR A 13 10.195 1.175 7.982 1.00 0.00 H new ATOM 0 HH TYR A 13 12.195 2.096 7.803 1.00 0.00 H new ATOM 151 N GLU A 14 5.799 -2.376 3.176 1.00 0.00 N ATOM 152 CA GLU A 14 4.602 -2.810 2.466 1.00 0.00 C ATOM 153 C GLU A 14 3.407 -2.887 3.412 1.00 0.00 C ATOM 154 O GLU A 14 3.545 -3.263 4.576 1.00 0.00 O ATOM 155 CB GLU A 14 4.837 -4.173 1.811 1.00 0.00 C ATOM 156 CG GLU A 14 5.367 -4.082 0.390 1.00 0.00 C ATOM 157 CD GLU A 14 6.241 -5.263 0.016 1.00 0.00 C ATOM 158 OE1 GLU A 14 6.858 -5.855 0.927 1.00 0.00 O ATOM 159 OE2 GLU A 14 6.308 -5.596 -1.185 1.00 0.00 O ATOM 0 H GLU A 14 6.107 -3.011 3.912 1.00 0.00 H new ATOM 0 HA GLU A 14 4.383 -2.075 1.691 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.542 -4.741 2.417 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.900 -4.730 1.805 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.528 -4.022 -0.303 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.940 -3.161 0.278 1.00 0.00 H new ATOM 166 N CYS A 15 2.233 -2.528 2.903 1.00 0.00 N ATOM 167 CA CYS A 15 1.013 -2.555 3.700 1.00 0.00 C ATOM 168 C CYS A 15 0.540 -3.988 3.923 1.00 0.00 C ATOM 169 O CYS A 15 0.344 -4.744 2.970 1.00 0.00 O ATOM 170 CB CYS A 15 -0.088 -1.744 3.013 1.00 0.00 C ATOM 171 SG CYS A 15 -1.552 -1.445 4.056 1.00 0.00 S ATOM 0 H CYS A 15 2.101 -2.215 1.941 1.00 0.00 H new ATOM 0 HA CYS A 15 1.233 -2.109 4.670 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.324 -0.785 2.700 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.400 -2.267 2.109 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.502 -0.931 3.333 1.00 0.00 H new ATOM 176 N HIS A 16 0.359 -4.356 5.187 1.00 0.00 N ATOM 177 CA HIS A 16 -0.092 -5.699 5.536 1.00 0.00 C ATOM 178 C HIS A 16 -1.614 -5.793 5.477 1.00 0.00 C ATOM 179 O HIS A 16 -2.211 -6.698 6.059 1.00 0.00 O ATOM 180 CB HIS A 16 0.400 -6.079 6.933 1.00 0.00 C ATOM 181 CG HIS A 16 -0.103 -5.171 8.012 1.00 0.00 C ATOM 182 ND1 HIS A 16 -1.301 -4.561 8.169 1.00 0.00 N flip ATOM 183 CD2 HIS A 16 0.661 -4.797 9.098 1.00 0.00 C flip ATOM 184 CE1 HIS A 16 -1.240 -3.837 9.335 1.00 0.00 C flip ATOM 185 NE2 HIS A 16 -0.046 -3.997 9.876 1.00 0.00 N flip ATOM 0 H HIS A 16 0.518 -3.743 5.987 1.00 0.00 H new ATOM 0 HA HIS A 16 0.327 -6.396 4.810 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.088 -7.100 7.154 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.490 -6.070 6.940 1.00 0.00 H new ATOM 0 HD2 HIS A 16 1.678 -5.109 9.283 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.039 -3.235 9.743 1.00 0.00 H new ATOM 0 HE2 HIS A 16 0.276 -3.575 10.747 1.00 0.00 H new ATOM 193 N GLU A 17 -2.234 -4.853 4.771 1.00 0.00 N ATOM 194 CA GLU A 17 -3.686 -4.830 4.639 1.00 0.00 C ATOM 195 C GLU A 17 -4.105 -5.111 3.199 1.00 0.00 C ATOM 196 O GLU A 17 -4.919 -5.998 2.939 1.00 0.00 O ATOM 197 CB GLU A 17 -4.240 -3.477 5.088 1.00 0.00 C ATOM 198 CG GLU A 17 -3.827 -3.087 6.497 1.00 0.00 C ATOM 199 CD GLU A 17 -4.588 -1.883 7.017 1.00 0.00 C ATOM 200 OE1 GLU A 17 -4.197 -0.745 6.682 1.00 0.00 O ATOM 201 OE2 GLU A 17 -5.574 -2.078 7.758 1.00 0.00 O ATOM 0 H GLU A 17 -1.754 -4.098 4.282 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.096 -5.612 5.278 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.903 -2.707 4.394 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.328 -3.503 5.032 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.990 -3.932 7.166 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.759 -2.871 6.512 1.00 0.00 H new ATOM 208 N CYS A 18 -3.544 -4.350 2.266 1.00 0.00 N ATOM 209 CA CYS A 18 -3.859 -4.514 0.852 1.00 0.00 C ATOM 210 C CYS A 18 -2.686 -5.141 0.103 1.00 0.00 C ATOM 211 O CYS A 18 -2.862 -6.076 -0.676 1.00 0.00 O ATOM 212 CB CYS A 18 -4.215 -3.164 0.227 1.00 0.00 C ATOM 213 SG CYS A 18 -2.881 -1.927 0.318 1.00 0.00 S ATOM 0 H CYS A 18 -2.868 -3.612 2.464 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.717 -5.181 0.771 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.482 -3.319 -0.819 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.099 -2.767 0.726 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.456 -1.836 1.543 1.00 0.00 H new ATOM 218 N GLY A 19 -1.488 -4.617 0.346 1.00 0.00 N ATOM 219 CA GLY A 19 -0.304 -5.137 -0.313 1.00 0.00 C ATOM 220 C GLY A 19 0.490 -4.054 -1.017 1.00 0.00 C ATOM 221 O GLY A 19 1.275 -4.338 -1.922 1.00 0.00 O ATOM 0 H GLY A 19 -1.317 -3.842 0.987 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.332 -5.629 0.423 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.599 -5.896 -1.037 1.00 0.00 H new ATOM 225 N LYS A 20 0.285 -2.808 -0.603 1.00 0.00 N ATOM 226 CA LYS A 20 0.987 -1.678 -1.199 1.00 0.00 C ATOM 227 C LYS A 20 2.456 -1.671 -0.787 1.00 0.00 C ATOM 228 O LYS A 20 2.882 -2.477 0.040 1.00 0.00 O ATOM 229 CB LYS A 20 0.324 -0.363 -0.785 1.00 0.00 C ATOM 230 CG LYS A 20 0.443 0.734 -1.829 1.00 0.00 C ATOM 231 CD LYS A 20 -0.743 1.682 -1.779 1.00 0.00 C ATOM 232 CE LYS A 20 -1.049 2.264 -3.151 1.00 0.00 C ATOM 233 NZ LYS A 20 -1.243 1.199 -4.174 1.00 0.00 N ATOM 0 H LYS A 20 -0.362 -2.555 0.144 1.00 0.00 H new ATOM 0 HA LYS A 20 0.932 -1.780 -2.283 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.731 -0.546 -0.581 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.773 -0.017 0.146 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.364 1.294 -1.667 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.512 0.288 -2.821 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.618 1.152 -1.404 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.535 2.490 -1.078 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.947 2.879 -3.093 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.233 2.919 -3.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.881 1.545 -4.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.325 0.949 -4.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.659 0.358 -3.725 1.00 0.00 H new ATOM 247 N ALA A 21 3.224 -0.755 -1.368 1.00 0.00 N ATOM 248 CA ALA A 21 4.644 -0.641 -1.058 1.00 0.00 C ATOM 249 C ALA A 21 5.077 0.819 -0.995 1.00 0.00 C ATOM 250 O ALA A 21 4.568 1.661 -1.736 1.00 0.00 O ATOM 251 CB ALA A 21 5.471 -1.394 -2.089 1.00 0.00 C ATOM 0 H ALA A 21 2.887 -0.081 -2.056 1.00 0.00 H new ATOM 0 HA ALA A 21 4.813 -1.085 -0.077 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.529 -1.300 -1.845 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.189 -2.447 -2.083 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.288 -0.975 -3.078 1.00 0.00 H new ATOM 257 N PHE A 22 6.018 1.115 -0.105 1.00 0.00 N ATOM 258 CA PHE A 22 6.518 2.475 0.056 1.00 0.00 C ATOM 259 C PHE A 22 8.023 2.476 0.305 1.00 0.00 C ATOM 260 O PHE A 22 8.587 1.484 0.767 1.00 0.00 O ATOM 261 CB PHE A 22 5.798 3.172 1.213 1.00 0.00 C ATOM 262 CG PHE A 22 4.303 3.047 1.152 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.682 1.843 1.445 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.517 4.133 0.800 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.307 1.725 1.388 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.141 4.021 0.742 1.00 0.00 C ATOM 267 CZ PHE A 22 1.535 2.815 1.037 1.00 0.00 C ATOM 0 H PHE A 22 6.450 0.431 0.516 1.00 0.00 H new ATOM 0 HA PHE A 22 6.320 3.019 -0.867 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.151 2.753 2.155 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.066 4.228 1.213 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.280 0.987 1.721 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.986 5.078 0.568 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.836 0.781 1.618 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.540 4.875 0.466 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.460 2.725 0.993 1.00 0.00 H new ATOM 277 N SER A 23 8.668 3.596 -0.005 1.00 0.00 N ATOM 278 CA SER A 23 10.109 3.725 0.180 1.00 0.00 C ATOM 279 C SER A 23 10.454 3.891 1.656 1.00 0.00 C ATOM 280 O SER A 23 11.317 3.190 2.186 1.00 0.00 O ATOM 281 CB SER A 23 10.642 4.917 -0.618 1.00 0.00 C ATOM 282 OG SER A 23 11.981 4.700 -1.026 1.00 0.00 O ATOM 0 H SER A 23 8.216 4.427 -0.385 1.00 0.00 H new ATOM 0 HA SER A 23 10.581 2.813 -0.185 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.014 5.082 -1.493 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.586 5.820 -0.010 1.00 0.00 H new ATOM 0 HG SER A 23 12.297 5.475 -1.535 1.00 0.00 H new ATOM 288 N ARG A 24 9.774 4.823 2.315 1.00 0.00 N ATOM 289 CA ARG A 24 10.009 5.083 3.731 1.00 0.00 C ATOM 290 C ARG A 24 8.897 4.481 4.586 1.00 0.00 C ATOM 291 O ARG A 24 7.902 3.978 4.065 1.00 0.00 O ATOM 292 CB ARG A 24 10.104 6.589 3.986 1.00 0.00 C ATOM 293 CG ARG A 24 10.827 7.348 2.885 1.00 0.00 C ATOM 294 CD ARG A 24 11.347 8.688 3.382 1.00 0.00 C ATOM 295 NE ARG A 24 12.574 9.087 2.698 1.00 0.00 N ATOM 296 CZ ARG A 24 13.784 8.677 3.061 1.00 0.00 C ATOM 297 NH1 ARG A 24 13.929 7.861 4.096 1.00 0.00 N ATOM 298 NH2 ARG A 24 14.853 9.084 2.388 1.00 0.00 N ATOM 0 H ARG A 24 9.056 5.411 1.892 1.00 0.00 H new ATOM 0 HA ARG A 24 10.953 4.614 4.009 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.098 6.995 4.095 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.620 6.757 4.931 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.658 6.749 2.514 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.150 7.508 2.046 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.584 9.451 3.232 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.532 8.630 4.455 1.00 0.00 H new ATOM 0 HE ARG A 24 12.498 9.715 1.898 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.110 7.546 4.616 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.860 7.548 4.372 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.746 9.712 1.591 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.782 8.769 2.667 1.00 0.00 H new ATOM 312 N LYS A 25 9.075 4.535 5.901 1.00 0.00 N ATOM 313 CA LYS A 25 8.088 3.997 6.830 1.00 0.00 C ATOM 314 C LYS A 25 6.830 4.858 6.847 1.00 0.00 C ATOM 315 O LYS A 25 5.718 4.354 6.688 1.00 0.00 O ATOM 316 CB LYS A 25 8.678 3.909 8.239 1.00 0.00 C ATOM 317 CG LYS A 25 7.658 3.546 9.304 1.00 0.00 C ATOM 318 CD LYS A 25 7.532 2.041 9.465 1.00 0.00 C ATOM 319 CE LYS A 25 6.447 1.473 8.562 1.00 0.00 C ATOM 320 NZ LYS A 25 6.448 -0.016 8.562 1.00 0.00 N ATOM 0 H LYS A 25 9.894 4.946 6.348 1.00 0.00 H new ATOM 0 HA LYS A 25 7.817 2.996 6.493 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.476 3.166 8.244 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.132 4.867 8.494 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.950 3.991 10.255 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.688 3.967 9.039 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.486 1.568 9.232 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.304 1.803 10.504 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.473 1.835 8.892 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.594 1.836 7.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.513 -0.363 7.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.263 -0.363 9.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.569 -0.364 8.995 1.00 0.00 H new ATOM 334 N TYR A 26 7.012 6.160 7.039 1.00 0.00 N ATOM 335 CA TYR A 26 5.891 7.092 7.077 1.00 0.00 C ATOM 336 C TYR A 26 5.057 6.993 5.804 1.00 0.00 C ATOM 337 O TYR A 26 3.829 7.048 5.848 1.00 0.00 O ATOM 338 CB TYR A 26 6.397 8.524 7.260 1.00 0.00 C ATOM 339 CG TYR A 26 6.547 9.283 5.961 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.619 9.041 5.112 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.617 10.244 5.585 1.00 0.00 C ATOM 342 CE1 TYR A 26 7.760 9.733 3.924 1.00 0.00 C ATOM 343 CE2 TYR A 26 5.749 10.940 4.399 1.00 0.00 C ATOM 344 CZ TYR A 26 6.822 10.681 3.572 1.00 0.00 C ATOM 345 OH TYR A 26 6.959 11.373 2.390 1.00 0.00 O ATOM 0 H TYR A 26 7.926 6.594 7.171 1.00 0.00 H new ATOM 0 HA TYR A 26 5.259 6.827 7.925 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.708 9.064 7.909 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.360 8.498 7.769 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.355 8.299 5.385 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.776 10.451 6.231 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.600 9.533 3.275 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.016 11.683 4.121 1.00 0.00 H new ATOM 0 HH TYR A 26 6.214 12.002 2.291 1.00 0.00 H new ATOM 355 N GLN A 27 5.736 6.848 4.670 1.00 0.00 N ATOM 356 CA GLN A 27 5.058 6.742 3.383 1.00 0.00 C ATOM 357 C GLN A 27 3.985 5.659 3.420 1.00 0.00 C ATOM 358 O GLN A 27 2.985 5.736 2.705 1.00 0.00 O ATOM 359 CB GLN A 27 6.068 6.439 2.275 1.00 0.00 C ATOM 360 CG GLN A 27 6.994 7.603 1.961 1.00 0.00 C ATOM 361 CD GLN A 27 7.500 7.577 0.532 1.00 0.00 C ATOM 362 OE1 GLN A 27 6.913 6.929 -0.335 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.596 8.283 0.279 1.00 0.00 N ATOM 0 H GLN A 27 6.754 6.801 4.616 1.00 0.00 H new ATOM 0 HA GLN A 27 4.576 7.697 3.175 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.668 5.577 2.567 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.529 6.160 1.370 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.466 8.540 2.139 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.843 7.581 2.644 1.00 0.00 H new ATOM 0 HE21 GLN A 27 9.050 8.806 1.028 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.983 8.303 -0.664 1.00 0.00 H new ATOM 372 N LEU A 28 4.200 4.650 4.257 1.00 0.00 N ATOM 373 CA LEU A 28 3.251 3.549 4.388 1.00 0.00 C ATOM 374 C LEU A 28 2.152 3.893 5.389 1.00 0.00 C ATOM 375 O LEU A 28 0.967 3.709 5.112 1.00 0.00 O ATOM 376 CB LEU A 28 3.975 2.275 4.826 1.00 0.00 C ATOM 377 CG LEU A 28 3.108 1.205 5.490 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.939 0.832 4.591 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.940 -0.025 5.823 1.00 0.00 C ATOM 0 H LEU A 28 5.023 4.571 4.855 1.00 0.00 H new ATOM 0 HA LEU A 28 2.790 3.381 3.414 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.454 1.835 3.952 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.769 2.552 5.519 1.00 0.00 H new ATOM 0 HG LEU A 28 2.710 1.612 6.419 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.333 0.069 5.080 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.328 1.715 4.403 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.317 0.444 3.645 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.306 -0.776 6.295 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.367 -0.434 4.907 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.743 0.253 6.505 1.00 0.00 H new ATOM 391 N ILE A 29 2.555 4.395 6.551 1.00 0.00 N ATOM 392 CA ILE A 29 1.604 4.767 7.592 1.00 0.00 C ATOM 393 C ILE A 29 0.494 5.650 7.032 1.00 0.00 C ATOM 394 O ILE A 29 -0.689 5.391 7.251 1.00 0.00 O ATOM 395 CB ILE A 29 2.299 5.508 8.750 1.00 0.00 C ATOM 396 CG1 ILE A 29 3.002 4.511 9.673 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.289 6.338 9.529 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.311 3.994 9.118 1.00 0.00 C ATOM 0 H ILE A 29 3.532 4.554 6.796 1.00 0.00 H new ATOM 0 HA ILE A 29 1.172 3.841 7.971 1.00 0.00 H new ATOM 0 HB ILE A 29 3.049 6.180 8.334 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.188 4.988 10.636 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.337 3.668 9.858 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.795 6.856 10.344 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.829 7.069 8.864 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.518 5.684 9.937 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.754 3.292 9.825 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.130 3.488 8.170 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.994 4.829 8.959 1.00 0.00 H new ATOM 410 N SER A 30 0.884 6.693 6.306 1.00 0.00 N ATOM 411 CA SER A 30 -0.078 7.616 5.715 1.00 0.00 C ATOM 412 C SER A 30 -1.140 6.860 4.923 1.00 0.00 C ATOM 413 O SER A 30 -2.311 7.241 4.912 1.00 0.00 O ATOM 414 CB SER A 30 0.636 8.617 4.806 1.00 0.00 C ATOM 415 OG SER A 30 -0.240 9.657 4.404 1.00 0.00 O ATOM 0 H SER A 30 1.860 6.920 6.113 1.00 0.00 H new ATOM 0 HA SER A 30 -0.569 8.157 6.524 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.493 9.041 5.329 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.023 8.103 3.926 1.00 0.00 H new ATOM 0 HG SER A 30 0.241 10.284 3.825 1.00 0.00 H new ATOM 421 N HIS A 31 -0.723 5.785 4.261 1.00 0.00 N ATOM 422 CA HIS A 31 -1.638 4.974 3.466 1.00 0.00 C ATOM 423 C HIS A 31 -2.601 4.204 4.364 1.00 0.00 C ATOM 424 O HIS A 31 -3.816 4.250 4.170 1.00 0.00 O ATOM 425 CB HIS A 31 -0.855 4.000 2.585 1.00 0.00 C ATOM 426 CG HIS A 31 -1.713 2.963 1.930 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.424 3.196 0.771 1.00 0.00 N ATOM 428 CD2 HIS A 31 -1.972 1.680 2.276 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.084 2.102 0.434 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.826 1.167 1.331 1.00 0.00 N ATOM 0 H HIS A 31 0.242 5.456 4.260 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.218 5.642 2.830 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.328 4.563 1.815 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.098 3.503 3.191 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.580 1.157 3.136 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.725 1.991 -0.428 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.200 0.218 1.323 1.00 0.00 H new ATOM 438 N GLN A 32 -2.051 3.496 5.346 1.00 0.00 N ATOM 439 CA GLN A 32 -2.862 2.715 6.272 1.00 0.00 C ATOM 440 C GLN A 32 -4.047 3.531 6.779 1.00 0.00 C ATOM 441 O GLN A 32 -5.098 2.980 7.105 1.00 0.00 O ATOM 442 CB GLN A 32 -2.012 2.240 7.451 1.00 0.00 C ATOM 443 CG GLN A 32 -0.786 1.443 7.036 1.00 0.00 C ATOM 444 CD GLN A 32 -0.199 0.637 8.178 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.283 1.196 9.164 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.237 -0.684 8.051 1.00 0.00 N ATOM 0 H GLN A 32 -1.047 3.448 5.520 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.245 1.846 5.737 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.693 3.106 8.030 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.628 1.627 8.108 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.054 0.770 6.221 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.028 2.125 6.650 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.646 -1.105 7.217 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.143 -1.278 8.788 1.00 0.00 H new ATOM 455 N ARG A 33 -3.868 4.847 6.844 1.00 0.00 N ATOM 456 CA ARG A 33 -4.922 5.738 7.313 1.00 0.00 C ATOM 457 C ARG A 33 -6.250 5.414 6.636 1.00 0.00 C ATOM 458 O ARG A 33 -7.310 5.472 7.262 1.00 0.00 O ATOM 459 CB ARG A 33 -4.543 7.196 7.045 1.00 0.00 C ATOM 460 CG ARG A 33 -3.204 7.597 7.641 1.00 0.00 C ATOM 461 CD ARG A 33 -3.262 7.646 9.160 1.00 0.00 C ATOM 462 NE ARG A 33 -2.081 8.285 9.733 1.00 0.00 N ATOM 463 CZ ARG A 33 -2.035 8.771 10.968 1.00 0.00 C ATOM 464 NH1 ARG A 33 -3.098 8.691 11.756 1.00 0.00 N ATOM 465 NH2 ARG A 33 -0.923 9.339 11.418 1.00 0.00 N ATOM 0 H ARG A 33 -3.004 5.319 6.578 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.036 5.590 8.387 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.517 7.364 5.968 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.320 7.845 7.450 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.438 6.887 7.328 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.911 8.573 7.255 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.155 8.189 9.471 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.352 6.633 9.552 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.246 8.362 9.153 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.955 8.255 11.414 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.059 9.065 12.704 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.103 9.403 10.815 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.889 9.712 12.367 1.00 0.00 H new ATOM 479 N THR A 34 -6.187 5.072 5.353 1.00 0.00 N ATOM 480 CA THR A 34 -7.384 4.740 4.591 1.00 0.00 C ATOM 481 C THR A 34 -8.093 3.526 5.181 1.00 0.00 C ATOM 482 O THR A 34 -9.323 3.476 5.230 1.00 0.00 O ATOM 483 CB THR A 34 -7.049 4.456 3.114 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.378 3.196 2.998 1.00 0.00 O ATOM 485 CG2 THR A 34 -6.173 5.557 2.537 1.00 0.00 C ATOM 0 H THR A 34 -5.319 5.018 4.820 1.00 0.00 H new ATOM 0 HA THR A 34 -8.044 5.606 4.647 1.00 0.00 H new ATOM 0 HB THR A 34 -7.982 4.424 2.552 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.457 3.285 3.320 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.950 5.335 1.494 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.698 6.510 2.601 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.243 5.616 3.103 1.00 0.00 H new ATOM 493 N HIS A 35 -7.311 2.550 5.631 1.00 0.00 N ATOM 494 CA HIS A 35 -7.865 1.336 6.221 1.00 0.00 C ATOM 495 C HIS A 35 -8.445 1.620 7.603 1.00 0.00 C ATOM 496 O HIS A 35 -9.513 1.118 7.953 1.00 0.00 O ATOM 497 CB HIS A 35 -6.789 0.254 6.318 1.00 0.00 C ATOM 498 CG HIS A 35 -6.381 -0.306 4.991 1.00 0.00 C ATOM 499 ND1 HIS A 35 -7.185 -1.146 4.249 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.247 -0.142 4.271 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.563 -1.475 3.132 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.384 -0.879 3.120 1.00 0.00 N ATOM 0 H HIS A 35 -6.292 2.576 5.598 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.668 0.981 5.575 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.911 0.670 6.813 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.156 -0.556 6.948 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.393 0.457 4.550 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.952 -2.122 2.359 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.689 -0.954 2.377 1.00 0.00 H new