USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 200 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 -152:sc= -1.43 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.318 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -5.63! C(o=-9.7!,f=-10!) USER MOD Set 1.4: A 32 GLN :FLIP amide:sc= 0.0953 F(o=-11,f=-9.7) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -2.47 K(o=-9.7,f=-11!) 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 16 SER OG : rot -47:sc= 0.823 USER MOD Single : A 20 LYS NZ :NH3+ -111:sc= 0.575 (180deg=-1.11) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.374 F(o=-2.4!,f=-0.37) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 119 N LYS A 11 12.414 -5.933 -1.885 1.00 0.00 N ATOM 120 CA LYS A 11 11.019 -6.312 -1.691 1.00 0.00 C ATOM 121 C LYS A 11 10.287 -6.393 -3.026 1.00 0.00 C ATOM 122 O LYS A 11 10.434 -5.534 -3.896 1.00 0.00 O ATOM 123 CB LYS A 11 10.319 -5.306 -0.774 1.00 0.00 C ATOM 124 CG LYS A 11 10.401 -5.666 0.699 1.00 0.00 C ATOM 125 CD LYS A 11 11.834 -5.638 1.202 1.00 0.00 C ATOM 126 CE LYS A 11 12.223 -4.255 1.701 1.00 0.00 C ATOM 127 NZ LYS A 11 11.711 -3.997 3.075 1.00 0.00 N ATOM 0 HA LYS A 11 10.997 -7.297 -1.224 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.762 -4.321 -0.924 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.271 -5.232 -1.063 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.797 -4.968 1.279 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.979 -6.659 0.856 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.952 -6.363 2.007 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.508 -5.939 0.400 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.309 -4.158 1.694 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.831 -3.500 1.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.997 -3.044 3.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.673 -4.064 3.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.105 -4.702 3.730 1.00 0.00 H new ATOM 141 N PRO A 12 9.478 -7.450 -3.194 1.00 0.00 N ATOM 142 CA PRO A 12 8.705 -7.667 -4.421 1.00 0.00 C ATOM 143 C PRO A 12 7.577 -6.653 -4.583 1.00 0.00 C ATOM 144 O PRO A 12 7.341 -6.143 -5.678 1.00 0.00 O ATOM 145 CB PRO A 12 8.135 -9.076 -4.236 1.00 0.00 C ATOM 146 CG PRO A 12 8.084 -9.273 -2.760 1.00 0.00 C ATOM 147 CD PRO A 12 9.254 -8.512 -2.200 1.00 0.00 C ATOM 0 HA PRO A 12 9.319 -7.554 -5.315 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.144 -9.164 -4.682 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.767 -9.825 -4.714 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.145 -8.903 -2.349 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.148 -10.331 -2.505 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.031 -8.100 -1.216 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.131 -9.149 -2.088 1.00 0.00 H new ATOM 155 N TYR A 13 6.884 -6.366 -3.487 1.00 0.00 N ATOM 156 CA TYR A 13 5.780 -5.414 -3.509 1.00 0.00 C ATOM 157 C TYR A 13 6.295 -3.980 -3.432 1.00 0.00 C ATOM 158 O TYR A 13 7.238 -3.687 -2.698 1.00 0.00 O ATOM 159 CB TYR A 13 4.822 -5.686 -2.348 1.00 0.00 C ATOM 160 CG TYR A 13 4.126 -7.025 -2.439 1.00 0.00 C ATOM 161 CD1 TYR A 13 2.979 -7.184 -3.206 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.616 -8.132 -1.757 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.339 -8.405 -3.291 1.00 0.00 C ATOM 164 CE2 TYR A 13 3.984 -9.358 -1.838 1.00 0.00 C ATOM 165 CZ TYR A 13 2.846 -9.489 -2.605 1.00 0.00 C ATOM 166 OH TYR A 13 2.213 -10.708 -2.689 1.00 0.00 O ATOM 0 H TYR A 13 7.067 -6.779 -2.572 1.00 0.00 H new ATOM 0 HA TYR A 13 5.245 -5.539 -4.451 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.377 -5.637 -1.411 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.071 -4.897 -2.315 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.580 -6.338 -3.746 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.506 -8.032 -1.153 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.447 -8.510 -3.891 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.379 -10.209 -1.303 1.00 0.00 H new ATOM 0 HH TYR A 13 2.698 -11.366 -2.148 1.00 0.00 H new ATOM 176 N GLU A 14 5.668 -3.091 -4.196 1.00 0.00 N ATOM 177 CA GLU A 14 6.063 -1.687 -4.214 1.00 0.00 C ATOM 178 C GLU A 14 4.840 -0.779 -4.316 1.00 0.00 C ATOM 179 O GLU A 14 3.882 -1.087 -5.025 1.00 0.00 O ATOM 180 CB GLU A 14 7.011 -1.417 -5.384 1.00 0.00 C ATOM 181 CG GLU A 14 8.481 -1.523 -5.013 1.00 0.00 C ATOM 182 CD GLU A 14 9.340 -2.005 -6.166 1.00 0.00 C ATOM 183 OE1 GLU A 14 9.381 -3.230 -6.405 1.00 0.00 O ATOM 184 OE2 GLU A 14 9.972 -1.156 -6.830 1.00 0.00 O ATOM 0 H GLU A 14 4.886 -3.317 -4.810 1.00 0.00 H new ATOM 0 HA GLU A 14 6.579 -1.469 -3.279 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.795 -2.123 -6.186 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.815 -0.419 -5.777 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.839 -0.549 -4.680 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.591 -2.207 -4.172 1.00 0.00 H new ATOM 191 N CYS A 15 4.881 0.340 -3.603 1.00 0.00 N ATOM 192 CA CYS A 15 3.778 1.294 -3.610 1.00 0.00 C ATOM 193 C CYS A 15 3.701 2.025 -4.947 1.00 0.00 C ATOM 194 O CYS A 15 4.681 2.615 -5.402 1.00 0.00 O ATOM 195 CB CYS A 15 3.942 2.304 -2.473 1.00 0.00 C ATOM 196 SG CYS A 15 2.531 3.440 -2.280 1.00 0.00 S ATOM 0 H CYS A 15 5.667 0.610 -3.012 1.00 0.00 H new ATOM 0 HA CYS A 15 2.850 0.740 -3.464 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.089 1.763 -1.539 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.845 2.889 -2.648 1.00 0.00 H new ATOM 0 HG CYS A 15 2.943 4.561 -1.767 1.00 0.00 H new ATOM 201 N SER A 16 2.528 1.982 -5.572 1.00 0.00 N ATOM 202 CA SER A 16 2.323 2.637 -6.859 1.00 0.00 C ATOM 203 C SER A 16 2.093 4.134 -6.675 1.00 0.00 C ATOM 204 O SER A 16 1.779 4.846 -7.629 1.00 0.00 O ATOM 205 CB SER A 16 1.133 2.013 -7.589 1.00 0.00 C ATOM 206 OG SER A 16 0.936 2.619 -8.855 1.00 0.00 O ATOM 0 H SER A 16 1.706 1.501 -5.208 1.00 0.00 H new ATOM 0 HA SER A 16 3.222 2.496 -7.459 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.301 0.944 -7.716 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.233 2.125 -6.985 1.00 0.00 H new ATOM 0 HG SER A 16 0.966 3.594 -8.759 1.00 0.00 H new ATOM 212 N GLU A 17 2.252 4.604 -5.442 1.00 0.00 N ATOM 213 CA GLU A 17 2.061 6.017 -5.133 1.00 0.00 C ATOM 214 C GLU A 17 3.403 6.730 -4.994 1.00 0.00 C ATOM 215 O GLU A 17 3.636 7.766 -5.617 1.00 0.00 O ATOM 216 CB GLU A 17 1.251 6.174 -3.844 1.00 0.00 C ATOM 217 CG GLU A 17 -0.037 5.369 -3.833 1.00 0.00 C ATOM 218 CD GLU A 17 -1.157 6.049 -4.596 1.00 0.00 C ATOM 219 OE1 GLU A 17 -0.855 6.803 -5.545 1.00 0.00 O ATOM 220 OE2 GLU A 17 -2.335 5.827 -4.246 1.00 0.00 O ATOM 0 H GLU A 17 2.512 4.028 -4.641 1.00 0.00 H new ATOM 0 HA GLU A 17 1.512 6.472 -5.957 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.867 5.869 -2.998 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.012 7.228 -3.701 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.149 4.387 -4.267 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.351 5.207 -2.802 1.00 0.00 H new ATOM 227 N CYS A 18 4.283 6.167 -4.172 1.00 0.00 N ATOM 228 CA CYS A 18 5.601 6.748 -3.948 1.00 0.00 C ATOM 229 C CYS A 18 6.696 5.843 -4.508 1.00 0.00 C ATOM 230 O CYS A 18 7.649 6.315 -5.126 1.00 0.00 O ATOM 231 CB CYS A 18 5.832 6.982 -2.454 1.00 0.00 C ATOM 232 SG CYS A 18 5.635 5.489 -1.428 1.00 0.00 S ATOM 0 H CYS A 18 4.107 5.309 -3.650 1.00 0.00 H new ATOM 0 HA CYS A 18 5.642 7.705 -4.469 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.837 7.378 -2.310 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.136 7.744 -2.105 1.00 0.00 H new ATOM 0 HG CYS A 18 5.852 5.787 -0.181 1.00 0.00 H new ATOM 237 N GLY A 19 6.550 4.540 -4.286 1.00 0.00 N ATOM 238 CA GLY A 19 7.532 3.591 -4.774 1.00 0.00 C ATOM 239 C GLY A 19 8.116 2.738 -3.665 1.00 0.00 C ATOM 240 O GLY A 19 9.063 1.983 -3.884 1.00 0.00 O ATOM 0 H GLY A 19 5.769 4.126 -3.777 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.069 2.945 -5.519 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.336 4.130 -5.275 1.00 0.00 H new ATOM 244 N LYS A 20 7.552 2.860 -2.468 1.00 0.00 N ATOM 245 CA LYS A 20 8.021 2.096 -1.318 1.00 0.00 C ATOM 246 C LYS A 20 8.119 0.611 -1.655 1.00 0.00 C ATOM 247 O LYS A 20 7.882 0.207 -2.793 1.00 0.00 O ATOM 248 CB LYS A 20 7.082 2.299 -0.127 1.00 0.00 C ATOM 249 CG LYS A 20 7.766 2.138 1.220 1.00 0.00 C ATOM 250 CD LYS A 20 7.172 3.071 2.261 1.00 0.00 C ATOM 251 CE LYS A 20 6.053 2.398 3.041 1.00 0.00 C ATOM 252 NZ LYS A 20 6.519 1.156 3.719 1.00 0.00 N ATOM 0 H LYS A 20 6.768 3.482 -2.269 1.00 0.00 H new ATOM 0 HA LYS A 20 9.015 2.457 -1.054 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.644 3.295 -0.186 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.261 1.585 -0.196 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.669 1.106 1.557 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.832 2.340 1.114 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.953 3.394 2.949 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.788 3.966 1.772 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.660 3.092 3.784 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.233 2.157 2.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.082 0.328 3.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.554 1.086 3.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.247 1.185 4.722 1.00 0.00 H new ATOM 266 N ALA A 21 8.467 -0.195 -0.658 1.00 0.00 N ATOM 267 CA ALA A 21 8.592 -1.635 -0.849 1.00 0.00 C ATOM 268 C ALA A 21 7.930 -2.399 0.293 1.00 0.00 C ATOM 269 O ALA A 21 7.717 -1.855 1.376 1.00 0.00 O ATOM 270 CB ALA A 21 10.057 -2.027 -0.968 1.00 0.00 C ATOM 0 H ALA A 21 8.667 0.124 0.290 1.00 0.00 H new ATOM 0 HA ALA A 21 8.080 -1.899 -1.774 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.135 -3.105 -1.110 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.502 -1.515 -1.821 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.585 -1.742 -0.058 1.00 0.00 H new ATOM 276 N PHE A 22 7.605 -3.663 0.043 1.00 0.00 N ATOM 277 CA PHE A 22 6.965 -4.502 1.050 1.00 0.00 C ATOM 278 C PHE A 22 7.196 -5.981 0.752 1.00 0.00 C ATOM 279 O PHE A 22 7.504 -6.356 -0.380 1.00 0.00 O ATOM 280 CB PHE A 22 5.464 -4.210 1.108 1.00 0.00 C ATOM 281 CG PHE A 22 5.138 -2.744 1.098 1.00 0.00 C ATOM 282 CD1 PHE A 22 5.279 -1.997 -0.061 1.00 0.00 C ATOM 283 CD2 PHE A 22 4.691 -2.112 2.247 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.980 -0.648 -0.074 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.389 -0.763 2.240 1.00 0.00 C ATOM 286 CZ PHE A 22 4.535 -0.030 1.078 1.00 0.00 C ATOM 0 H PHE A 22 7.774 -4.129 -0.848 1.00 0.00 H new ATOM 0 HA PHE A 22 7.411 -4.270 2.017 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.976 -4.688 0.259 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.049 -4.660 2.010 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.627 -2.475 -0.965 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.577 -2.680 3.159 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.094 -0.078 -0.984 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.039 -0.283 3.142 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.302 1.024 1.071 1.00 0.00 H new ATOM 296 N ILE A 23 7.045 -6.814 1.776 1.00 0.00 N ATOM 297 CA ILE A 23 7.236 -8.252 1.624 1.00 0.00 C ATOM 298 C ILE A 23 5.945 -8.934 1.185 1.00 0.00 C ATOM 299 O ILE A 23 5.968 -9.876 0.391 1.00 0.00 O ATOM 300 CB ILE A 23 7.724 -8.896 2.935 1.00 0.00 C ATOM 301 CG1 ILE A 23 9.016 -8.226 3.408 1.00 0.00 C ATOM 302 CG2 ILE A 23 7.935 -10.390 2.745 1.00 0.00 C ATOM 303 CD1 ILE A 23 8.783 -7.022 4.294 1.00 0.00 C ATOM 0 H ILE A 23 6.791 -6.519 2.719 1.00 0.00 H new ATOM 0 HA ILE A 23 7.997 -8.391 0.856 1.00 0.00 H new ATOM 0 HB ILE A 23 6.961 -8.751 3.699 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.616 -8.956 3.951 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.597 -7.920 2.538 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.280 -10.831 3.680 1.00 0.00 H new ATOM 0 HG22 ILE A 23 6.995 -10.856 2.450 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.682 -10.556 1.969 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.742 -6.598 4.591 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.209 -6.274 3.747 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.230 -7.326 5.183 1.00 0.00 H new ATOM 315 N ARG A 24 4.821 -8.453 1.705 1.00 0.00 N ATOM 316 CA ARG A 24 3.520 -9.016 1.366 1.00 0.00 C ATOM 317 C ARG A 24 2.553 -7.923 0.921 1.00 0.00 C ATOM 318 O ARG A 24 2.527 -6.834 1.492 1.00 0.00 O ATOM 319 CB ARG A 24 2.939 -9.770 2.564 1.00 0.00 C ATOM 320 CG ARG A 24 3.922 -10.728 3.216 1.00 0.00 C ATOM 321 CD ARG A 24 3.209 -11.913 3.848 1.00 0.00 C ATOM 322 NE ARG A 24 2.654 -12.817 2.844 1.00 0.00 N ATOM 323 CZ ARG A 24 2.422 -14.106 3.065 1.00 0.00 C ATOM 324 NH1 ARG A 24 2.694 -14.639 4.247 1.00 0.00 N ATOM 325 NH2 ARG A 24 1.915 -14.864 2.101 1.00 0.00 N ATOM 0 H ARG A 24 4.785 -7.674 2.363 1.00 0.00 H new ATOM 0 HA ARG A 24 3.658 -9.713 0.539 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.601 -9.048 3.307 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.061 -10.329 2.240 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.633 -11.085 2.471 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.496 -10.200 3.977 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.907 -12.460 4.482 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.408 -11.552 4.493 1.00 0.00 H new ATOM 0 HE ARG A 24 2.433 -12.438 1.923 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.083 -14.059 4.991 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.515 -15.629 4.413 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.703 -14.457 1.190 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.737 -15.854 2.271 1.00 0.00 H new ATOM 339 N ASN A 25 1.760 -8.222 -0.103 1.00 0.00 N ATOM 340 CA ASN A 25 0.793 -7.264 -0.626 1.00 0.00 C ATOM 341 C ASN A 25 0.044 -6.572 0.510 1.00 0.00 C ATOM 342 O ASN A 25 0.029 -5.345 0.600 1.00 0.00 O ATOM 343 CB ASN A 25 -0.201 -7.966 -1.553 1.00 0.00 C ATOM 344 CG ASN A 25 -0.729 -7.046 -2.637 1.00 0.00 C ATOM 345 OD1 ASN A 25 -0.859 -5.765 -2.314 1.00 0.00 O flip ATOM 346 ND2 ASN A 25 -1.017 -7.483 -3.752 1.00 0.00 N flip ATOM 0 H ASN A 25 1.768 -9.120 -0.587 1.00 0.00 H new ATOM 0 HA ASN A 25 1.337 -6.508 -1.193 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.282 -8.827 -2.015 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.036 -8.347 -0.965 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.901 -8.476 -3.956 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.371 -6.852 -4.471 1.00 0.00 H new ATOM 353 N SER A 26 -0.575 -7.369 1.375 1.00 0.00 N ATOM 354 CA SER A 26 -1.328 -6.834 2.503 1.00 0.00 C ATOM 355 C SER A 26 -0.568 -5.691 3.170 1.00 0.00 C ATOM 356 O SER A 26 -1.167 -4.714 3.620 1.00 0.00 O ATOM 357 CB SER A 26 -1.610 -7.938 3.524 1.00 0.00 C ATOM 358 OG SER A 26 -2.665 -7.569 4.396 1.00 0.00 O ATOM 0 H SER A 26 -0.570 -8.387 1.316 1.00 0.00 H new ATOM 0 HA SER A 26 -2.275 -6.447 2.126 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.869 -8.861 3.005 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.709 -8.141 4.103 1.00 0.00 H new ATOM 0 HG SER A 26 -2.827 -8.292 5.038 1.00 0.00 H new ATOM 364 N GLN A 27 0.753 -5.822 3.229 1.00 0.00 N ATOM 365 CA GLN A 27 1.595 -4.801 3.842 1.00 0.00 C ATOM 366 C GLN A 27 1.576 -3.516 3.021 1.00 0.00 C ATOM 367 O GLN A 27 1.439 -2.420 3.566 1.00 0.00 O ATOM 368 CB GLN A 27 3.030 -5.310 3.982 1.00 0.00 C ATOM 369 CG GLN A 27 3.137 -6.637 4.715 1.00 0.00 C ATOM 370 CD GLN A 27 3.301 -6.465 6.212 1.00 0.00 C ATOM 371 OE1 GLN A 27 2.625 -5.643 6.832 1.00 0.00 O ATOM 372 NE2 GLN A 27 4.202 -7.241 6.802 1.00 0.00 N ATOM 0 H GLN A 27 1.263 -6.624 2.860 1.00 0.00 H new ATOM 0 HA GLN A 27 1.196 -4.584 4.833 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.467 -5.417 2.989 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.621 -4.563 4.512 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.244 -7.230 4.517 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.986 -7.197 4.322 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.740 -7.909 6.250 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.356 -7.170 7.808 1.00 0.00 H new ATOM 381 N LEU A 28 1.713 -3.657 1.707 1.00 0.00 N ATOM 382 CA LEU A 28 1.712 -2.507 0.810 1.00 0.00 C ATOM 383 C LEU A 28 0.359 -1.804 0.826 1.00 0.00 C ATOM 384 O LEU A 28 0.272 -0.610 1.114 1.00 0.00 O ATOM 385 CB LEU A 28 2.054 -2.947 -0.615 1.00 0.00 C ATOM 386 CG LEU A 28 1.661 -1.976 -1.730 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.314 -0.620 -1.512 1.00 0.00 C ATOM 388 CD2 LEU A 28 2.043 -2.543 -3.089 1.00 0.00 C ATOM 0 H LEU A 28 1.826 -4.556 1.239 1.00 0.00 H new ATOM 0 HA LEU A 28 2.469 -1.805 1.159 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.129 -3.119 -0.673 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.567 -3.904 -0.805 1.00 0.00 H new ATOM 0 HG LEU A 28 0.579 -1.842 -1.706 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.023 0.057 -2.315 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.990 -0.210 -0.556 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.398 -0.734 -1.509 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.756 -1.839 -3.870 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.120 -2.706 -3.125 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.527 -3.490 -3.246 1.00 0.00 H new ATOM 400 N ILE A 29 -0.695 -2.553 0.518 1.00 0.00 N ATOM 401 CA ILE A 29 -2.044 -2.003 0.501 1.00 0.00 C ATOM 402 C ILE A 29 -2.277 -1.082 1.694 1.00 0.00 C ATOM 403 O ILE A 29 -2.752 0.044 1.540 1.00 0.00 O ATOM 404 CB ILE A 29 -3.107 -3.117 0.513 1.00 0.00 C ATOM 405 CG1 ILE A 29 -2.939 -4.025 -0.708 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.504 -2.516 0.544 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.553 -5.396 -0.531 1.00 0.00 C ATOM 0 H ILE A 29 -0.640 -3.543 0.277 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.139 -1.431 -0.422 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.972 -3.719 1.412 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.391 -3.542 -1.574 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.876 -4.137 -0.924 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.244 -3.316 0.552 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.618 -1.907 1.441 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.652 -1.894 -0.339 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.396 -5.985 -1.435 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.084 -5.898 0.315 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.622 -5.295 -0.345 1.00 0.00 H new ATOM 419 N VAL A 30 -1.939 -1.567 2.885 1.00 0.00 N ATOM 420 CA VAL A 30 -2.108 -0.786 4.104 1.00 0.00 C ATOM 421 C VAL A 30 -1.413 0.566 3.992 1.00 0.00 C ATOM 422 O VAL A 30 -1.922 1.579 4.473 1.00 0.00 O ATOM 423 CB VAL A 30 -1.554 -1.535 5.331 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.692 -0.683 6.584 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.263 -2.870 5.504 1.00 0.00 C ATOM 0 H VAL A 30 -1.547 -2.497 3.031 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.179 -0.631 4.234 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.494 -1.730 5.168 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.295 -1.228 7.440 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.136 0.245 6.456 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.744 -0.455 6.755 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.860 -3.386 6.375 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.330 -2.700 5.645 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.108 -3.482 4.616 1.00 0.00 H new ATOM 435 N HIS A 31 -0.247 0.575 3.354 1.00 0.00 N ATOM 436 CA HIS A 31 0.518 1.804 3.177 1.00 0.00 C ATOM 437 C HIS A 31 -0.108 2.684 2.099 1.00 0.00 C ATOM 438 O HIS A 31 0.140 3.888 2.047 1.00 0.00 O ATOM 439 CB HIS A 31 1.967 1.480 2.810 1.00 0.00 C ATOM 440 CG HIS A 31 2.758 2.677 2.380 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.347 3.549 3.271 1.00 0.00 N ATOM 442 CD2 HIS A 31 3.057 3.143 1.145 1.00 0.00 C ATOM 443 CE1 HIS A 31 3.973 4.501 2.602 1.00 0.00 C ATOM 444 NE2 HIS A 31 3.813 4.277 1.310 1.00 0.00 N ATOM 0 H HIS A 31 0.189 -0.255 2.951 1.00 0.00 H new ATOM 0 HA HIS A 31 0.504 2.350 4.120 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.457 1.021 3.669 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.974 0.743 2.007 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.757 2.704 0.205 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.522 5.323 3.037 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.190 4.853 0.557 1.00 0.00 H new ATOM 452 N GLN A 32 -0.918 2.072 1.240 1.00 0.00 N ATOM 453 CA GLN A 32 -1.577 2.800 0.162 1.00 0.00 C ATOM 454 C GLN A 32 -2.863 3.455 0.654 1.00 0.00 C ATOM 455 O GLN A 32 -3.324 4.445 0.086 1.00 0.00 O ATOM 456 CB GLN A 32 -1.883 1.859 -1.004 1.00 0.00 C ATOM 457 CG GLN A 32 -0.648 1.422 -1.774 1.00 0.00 C ATOM 458 CD GLN A 32 -0.982 0.845 -3.136 1.00 0.00 C ATOM 459 OE1 GLN A 32 -0.229 1.250 -4.152 1.00 0.00 O flip ATOM 460 NE2 GLN A 32 -1.907 0.044 -3.273 1.00 0.00 N flip ATOM 0 H GLN A 32 -1.133 1.075 1.270 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.901 3.583 -0.180 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.394 0.975 -0.622 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.571 2.354 -1.689 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.018 2.276 -1.899 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.106 0.677 -1.191 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.460 -0.240 -2.464 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.120 -0.336 -4.195 1.00 0.00 H new ATOM 469 N ARG A 33 -3.438 2.895 1.714 1.00 0.00 N ATOM 470 CA ARG A 33 -4.673 3.424 2.281 1.00 0.00 C ATOM 471 C ARG A 33 -4.552 4.922 2.545 1.00 0.00 C ATOM 472 O ARG A 33 -5.489 5.684 2.302 1.00 0.00 O ATOM 473 CB ARG A 33 -5.016 2.693 3.581 1.00 0.00 C ATOM 474 CG ARG A 33 -5.201 1.194 3.406 1.00 0.00 C ATOM 475 CD ARG A 33 -5.706 0.542 4.683 1.00 0.00 C ATOM 476 NE ARG A 33 -5.774 -0.912 4.566 1.00 0.00 N ATOM 477 CZ ARG A 33 -6.809 -1.559 4.043 1.00 0.00 C ATOM 478 NH1 ARG A 33 -7.858 -0.885 3.591 1.00 0.00 N ATOM 479 NH2 ARG A 33 -6.797 -2.884 3.971 1.00 0.00 N ATOM 0 H ARG A 33 -3.069 2.076 2.197 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.473 3.263 1.559 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.223 2.870 4.308 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.930 3.117 3.996 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.906 1.005 2.597 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.253 0.741 3.115 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.048 0.809 5.510 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.695 0.933 4.923 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.983 -1.461 4.904 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.871 0.134 3.644 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.651 -1.385 3.190 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.992 -3.406 4.318 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.592 -3.380 3.569 1.00 0.00 H new ATOM 493 N THR A 34 -3.392 5.339 3.044 1.00 0.00 N ATOM 494 CA THR A 34 -3.149 6.744 3.342 1.00 0.00 C ATOM 495 C THR A 34 -3.043 7.567 2.063 1.00 0.00 C ATOM 496 O THR A 34 -3.515 8.703 2.003 1.00 0.00 O ATOM 497 CB THR A 34 -1.861 6.929 4.166 1.00 0.00 C ATOM 498 OG1 THR A 34 -1.726 8.298 4.563 1.00 0.00 O ATOM 499 CG2 THR A 34 -0.640 6.505 3.364 1.00 0.00 C ATOM 0 H THR A 34 -2.606 4.722 3.250 1.00 0.00 H new ATOM 0 HA THR A 34 -3.999 7.094 3.927 1.00 0.00 H new ATOM 0 HB THR A 34 -1.930 6.299 5.053 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.906 8.407 5.088 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.258 6.645 3.967 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.732 5.454 3.089 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.569 7.112 2.461 1.00 0.00 H new ATOM 507 N HIS A 35 -2.422 6.987 1.041 1.00 0.00 N ATOM 508 CA HIS A 35 -2.255 7.667 -0.238 1.00 0.00 C ATOM 509 C HIS A 35 -3.608 7.949 -0.884 1.00 0.00 C ATOM 510 O HIS A 35 -3.804 8.992 -1.508 1.00 0.00 O ATOM 511 CB HIS A 35 -1.394 6.825 -1.179 1.00 0.00 C ATOM 512 CG HIS A 35 0.074 7.099 -1.054 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.667 8.251 -1.527 1.00 0.00 N ATOM 514 CD2 HIS A 35 1.068 6.363 -0.505 1.00 0.00 C ATOM 515 CE1 HIS A 35 1.963 8.211 -1.275 1.00 0.00 C ATOM 516 NE2 HIS A 35 2.232 7.076 -0.655 1.00 0.00 N ATOM 0 H HIS A 35 -2.026 6.048 1.074 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.755 8.618 -0.053 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.577 5.769 -0.978 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.704 7.012 -2.207 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.965 5.395 -0.036 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.681 8.976 -1.532 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.155 6.778 -0.339 1.00 0.00 H new