USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 195 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 24 GLN : amide:sc= 0 X(o=-0.96,f=-1.2) USER MOD Set 1.2: A 25 ASN : amide:sc= -0.965 K(o=-0.96,f=-5.2!) USER MOD Set 2.1: A 15 CYS SG : rot -162:sc= 0.86 USER MOD Set 2.2: A 18 CYS SG : rot 171:sc= -3.18 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -0.0473 K(o=-1.8,f=-5.9) USER MOD Set 2.4: A 35 HIS : no HE2:sc= 0.569 K(o=-1.8,f=-4.5) USER MOD Single : A 11 LYS NZ :NH3+ 156:sc=-0.00755 (180deg=-0.631) USER MOD Single : A 14 GLN : amide:sc= 0.447 X(o=0.45,f=0.0079) USER MOD Single : A 20 LYS NZ :NH3+ -130:sc= -0.308 (180deg=-1.6) USER MOD Single : A 23 THR OG1 : rot -32:sc= 0.663 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.515 X(o=-0.52,f=-0.47) USER MOD Single : A 29 HIS : no HD1:sc= -0.198 X(o=-0.2,f=-0.049) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -9.173 -3.425 3.706 1.00 0.00 N ATOM 100 CA LYS A 11 -9.362 -1.979 3.695 1.00 0.00 C ATOM 101 C LYS A 11 -8.985 -1.391 2.340 1.00 0.00 C ATOM 102 O LYS A 11 -8.034 -1.826 1.690 1.00 0.00 O ATOM 103 CB LYS A 11 -8.525 -1.326 4.798 1.00 0.00 C ATOM 104 CG LYS A 11 -8.926 -1.753 6.199 1.00 0.00 C ATOM 105 CD LYS A 11 -9.993 -0.838 6.777 1.00 0.00 C ATOM 106 CE LYS A 11 -10.778 -1.526 7.883 1.00 0.00 C ATOM 107 NZ LYS A 11 -10.012 -1.575 9.159 1.00 0.00 N ATOM 0 HA LYS A 11 -10.417 -1.774 3.879 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.475 -1.571 4.639 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.615 -0.243 4.718 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.298 -2.777 6.176 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.050 -1.746 6.847 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.526 0.065 7.169 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.674 -0.527 5.985 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.718 -0.998 8.044 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.031 -2.540 7.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.673 -1.660 9.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.373 -2.396 9.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.454 -0.703 9.263 1.00 0.00 H new ATOM 121 N PRO A 12 -9.745 -0.376 1.901 1.00 0.00 N ATOM 122 CA PRO A 12 -9.507 0.295 0.620 1.00 0.00 C ATOM 123 C PRO A 12 -8.230 1.127 0.630 1.00 0.00 C ATOM 124 O PRO A 12 -7.445 1.090 -0.318 1.00 0.00 O ATOM 125 CB PRO A 12 -10.733 1.198 0.460 1.00 0.00 C ATOM 126 CG PRO A 12 -11.204 1.447 1.851 1.00 0.00 C ATOM 127 CD PRO A 12 -10.895 0.194 2.623 1.00 0.00 C ATOM 0 HA PRO A 12 -9.375 -0.417 -0.195 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.475 2.130 -0.043 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.505 0.715 -0.139 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.698 2.308 2.286 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.272 1.663 1.869 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.649 0.413 3.662 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.743 -0.491 2.633 1.00 0.00 H new ATOM 135 N PHE A 13 -8.027 1.878 1.707 1.00 0.00 N ATOM 136 CA PHE A 13 -6.844 2.721 1.840 1.00 0.00 C ATOM 137 C PHE A 13 -5.644 1.904 2.309 1.00 0.00 C ATOM 138 O PHE A 13 -5.644 1.359 3.413 1.00 0.00 O ATOM 139 CB PHE A 13 -7.113 3.863 2.822 1.00 0.00 C ATOM 140 CG PHE A 13 -8.469 4.487 2.659 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.670 5.512 1.748 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.543 4.049 3.417 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.917 6.088 1.595 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.792 4.621 3.268 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.979 5.643 2.357 1.00 0.00 C ATOM 0 H PHE A 13 -8.666 1.920 2.501 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.615 3.140 0.860 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.015 3.486 3.840 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.350 4.631 2.691 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.842 5.865 1.151 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.402 3.252 4.132 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.061 6.885 0.880 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.622 4.269 3.863 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.954 6.093 2.241 1.00 0.00 H new ATOM 155 N GLN A 14 -4.623 1.823 1.462 1.00 0.00 N ATOM 156 CA GLN A 14 -3.417 1.071 1.789 1.00 0.00 C ATOM 157 C GLN A 14 -2.167 1.838 1.371 1.00 0.00 C ATOM 158 O GLN A 14 -2.135 2.463 0.310 1.00 0.00 O ATOM 159 CB GLN A 14 -3.442 -0.297 1.105 1.00 0.00 C ATOM 160 CG GLN A 14 -4.514 -1.229 1.648 1.00 0.00 C ATOM 161 CD GLN A 14 -4.394 -2.638 1.101 1.00 0.00 C ATOM 162 OE1 GLN A 14 -5.349 -3.185 0.550 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.217 -3.233 1.251 1.00 0.00 N ATOM 0 H GLN A 14 -4.607 2.269 0.545 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.390 0.929 2.869 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.602 -0.157 0.036 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.467 -0.770 1.222 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.447 -1.259 2.736 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.497 -0.829 1.400 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.453 -2.742 1.714 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.077 -4.181 0.903 1.00 0.00 H new ATOM 172 N CYS A 15 -1.139 1.788 2.211 1.00 0.00 N ATOM 173 CA CYS A 15 0.114 2.479 1.930 1.00 0.00 C ATOM 174 C CYS A 15 0.725 1.986 0.622 1.00 0.00 C ATOM 175 O CYS A 15 0.160 1.127 -0.053 1.00 0.00 O ATOM 176 CB CYS A 15 1.103 2.271 3.079 1.00 0.00 C ATOM 177 SG CYS A 15 2.267 3.652 3.316 1.00 0.00 S ATOM 0 H CYS A 15 -1.149 1.276 3.093 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.100 3.543 1.832 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.544 2.118 4.002 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.671 1.359 2.895 1.00 0.00 H new ATOM 0 HG CYS A 15 3.283 3.247 4.018 1.00 0.00 H new ATOM 182 N GLU A 16 1.883 2.537 0.272 1.00 0.00 N ATOM 183 CA GLU A 16 2.570 2.153 -0.956 1.00 0.00 C ATOM 184 C GLU A 16 3.932 1.538 -0.647 1.00 0.00 C ATOM 185 O GLU A 16 4.473 0.772 -1.444 1.00 0.00 O ATOM 186 CB GLU A 16 2.743 3.367 -1.871 1.00 0.00 C ATOM 187 CG GLU A 16 2.728 3.022 -3.350 1.00 0.00 C ATOM 188 CD GLU A 16 1.446 2.335 -3.777 1.00 0.00 C ATOM 189 OE1 GLU A 16 0.362 2.779 -3.344 1.00 0.00 O ATOM 190 OE2 GLU A 16 1.526 1.352 -4.544 1.00 0.00 O ATOM 0 H GLU A 16 2.365 3.250 0.820 1.00 0.00 H new ATOM 0 HA GLU A 16 1.960 1.407 -1.465 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.947 4.082 -1.665 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.685 3.861 -1.631 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.858 3.934 -3.933 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.575 2.375 -3.577 1.00 0.00 H new ATOM 197 N GLU A 17 4.481 1.880 0.514 1.00 0.00 N ATOM 198 CA GLU A 17 5.780 1.363 0.927 1.00 0.00 C ATOM 199 C GLU A 17 5.617 0.165 1.859 1.00 0.00 C ATOM 200 O GLU A 17 6.514 -0.671 1.977 1.00 0.00 O ATOM 201 CB GLU A 17 6.592 2.457 1.623 1.00 0.00 C ATOM 202 CG GLU A 17 8.068 2.125 1.761 1.00 0.00 C ATOM 203 CD GLU A 17 8.710 1.758 0.437 1.00 0.00 C ATOM 204 OE1 GLU A 17 8.604 0.581 0.033 1.00 0.00 O ATOM 205 OE2 GLU A 17 9.318 2.647 -0.194 1.00 0.00 O ATOM 0 H GLU A 17 4.046 2.513 1.185 1.00 0.00 H new ATOM 0 HA GLU A 17 6.313 1.038 0.034 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.488 3.386 1.063 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.174 2.633 2.614 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.590 2.981 2.189 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.186 1.297 2.460 1.00 0.00 H new ATOM 212 N CYS A 18 4.467 0.089 2.520 1.00 0.00 N ATOM 213 CA CYS A 18 4.185 -1.005 3.442 1.00 0.00 C ATOM 214 C CYS A 18 2.857 -1.675 3.101 1.00 0.00 C ATOM 215 O CYS A 18 2.567 -2.775 3.569 1.00 0.00 O ATOM 216 CB CYS A 18 4.154 -0.490 4.882 1.00 0.00 C ATOM 217 SG CYS A 18 2.817 0.701 5.218 1.00 0.00 S ATOM 0 H CYS A 18 3.715 0.772 2.434 1.00 0.00 H new ATOM 0 HA CYS A 18 4.980 -1.744 3.344 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.048 -1.339 5.558 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.111 -0.019 5.109 1.00 0.00 H new ATOM 0 HG CYS A 18 2.752 0.932 6.496 1.00 0.00 H new ATOM 222 N GLY A 19 2.054 -1.003 2.282 1.00 0.00 N ATOM 223 CA GLY A 19 0.767 -1.548 1.892 1.00 0.00 C ATOM 224 C GLY A 19 -0.116 -1.859 3.084 1.00 0.00 C ATOM 225 O GLY A 19 -0.966 -2.747 3.023 1.00 0.00 O ATOM 0 H GLY A 19 2.272 -0.091 1.882 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.257 -0.837 1.242 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.922 -2.457 1.311 1.00 0.00 H new ATOM 229 N LYS A 20 0.085 -1.126 4.174 1.00 0.00 N ATOM 230 CA LYS A 20 -0.699 -1.326 5.387 1.00 0.00 C ATOM 231 C LYS A 20 -2.185 -1.113 5.116 1.00 0.00 C ATOM 232 O LYS A 20 -2.594 -0.908 3.973 1.00 0.00 O ATOM 233 CB LYS A 20 -0.228 -0.372 6.487 1.00 0.00 C ATOM 234 CG LYS A 20 0.792 -0.987 7.430 1.00 0.00 C ATOM 235 CD LYS A 20 0.690 -0.394 8.825 1.00 0.00 C ATOM 236 CE LYS A 20 -0.281 -1.180 9.695 1.00 0.00 C ATOM 237 NZ LYS A 20 -1.685 -0.721 9.512 1.00 0.00 N ATOM 0 H LYS A 20 0.785 -0.387 4.242 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.552 -2.354 5.719 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.205 0.516 6.026 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.092 -0.042 7.064 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.639 -2.065 7.480 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.796 -0.825 7.037 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.675 -0.387 9.292 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.362 0.643 8.758 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.211 -2.240 9.451 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.002 -1.074 10.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.116 -0.543 10.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.694 0.156 8.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.228 -1.455 9.014 1.00 0.00 H new ATOM 251 N ARG A 21 -2.987 -1.161 6.174 1.00 0.00 N ATOM 252 CA ARG A 21 -4.428 -0.972 6.050 1.00 0.00 C ATOM 253 C ARG A 21 -4.924 0.088 7.029 1.00 0.00 C ATOM 254 O ARG A 21 -4.339 0.286 8.095 1.00 0.00 O ATOM 255 CB ARG A 21 -5.160 -2.293 6.297 1.00 0.00 C ATOM 256 CG ARG A 21 -4.663 -3.436 5.428 1.00 0.00 C ATOM 257 CD ARG A 21 -4.950 -4.786 6.066 1.00 0.00 C ATOM 258 NE ARG A 21 -4.051 -5.067 7.182 1.00 0.00 N ATOM 259 CZ ARG A 21 -4.295 -5.987 8.108 1.00 0.00 C ATOM 260 NH1 ARG A 21 -5.403 -6.712 8.052 1.00 0.00 N ATOM 261 NH2 ARG A 21 -3.428 -6.184 9.093 1.00 0.00 N ATOM 0 H ARG A 21 -2.664 -1.329 7.127 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.639 -0.632 5.036 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.049 -2.570 7.345 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.225 -2.148 6.117 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.141 -3.386 4.450 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.591 -3.330 5.264 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.982 -4.809 6.417 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.851 -5.570 5.315 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.189 -4.527 7.254 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.072 -6.564 7.296 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.587 -7.418 8.765 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.574 -5.629 9.139 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.616 -6.891 9.804 1.00 0.00 H new ATOM 275 N PHE A 22 -6.005 0.767 6.660 1.00 0.00 N ATOM 276 CA PHE A 22 -6.579 1.808 7.505 1.00 0.00 C ATOM 277 C PHE A 22 -8.063 1.996 7.203 1.00 0.00 C ATOM 278 O PHE A 22 -8.494 1.892 6.054 1.00 0.00 O ATOM 279 CB PHE A 22 -5.834 3.128 7.301 1.00 0.00 C ATOM 280 CG PHE A 22 -4.360 3.034 7.575 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.489 2.575 6.600 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.846 3.404 8.807 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.133 2.486 6.850 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.491 3.318 9.063 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.633 2.859 8.082 1.00 0.00 C ATOM 0 H PHE A 22 -6.501 0.615 5.782 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.474 1.497 8.544 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.984 3.466 6.275 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.269 3.886 7.953 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.874 2.284 5.634 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.513 3.764 9.577 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.465 2.125 6.082 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.103 3.609 10.028 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.573 2.792 8.278 1.00 0.00 H new ATOM 295 N THR A 23 -8.842 2.274 8.244 1.00 0.00 N ATOM 296 CA THR A 23 -10.277 2.475 8.093 1.00 0.00 C ATOM 297 C THR A 23 -10.601 3.938 7.814 1.00 0.00 C ATOM 298 O THR A 23 -11.762 4.301 7.629 1.00 0.00 O ATOM 299 CB THR A 23 -11.044 2.022 9.349 1.00 0.00 C ATOM 300 OG1 THR A 23 -12.453 2.173 9.145 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.614 2.829 10.566 1.00 0.00 C ATOM 0 H THR A 23 -8.502 2.365 9.201 1.00 0.00 H new ATOM 0 HA THR A 23 -10.593 1.867 7.245 1.00 0.00 H new ATOM 0 HB THR A 23 -10.814 0.972 9.528 1.00 0.00 H new ATOM 0 HG1 THR A 23 -12.618 2.938 8.555 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.169 2.491 11.441 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.547 2.689 10.737 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.818 3.886 10.392 1.00 0.00 H new ATOM 309 N GLN A 24 -9.567 4.773 7.784 1.00 0.00 N ATOM 310 CA GLN A 24 -9.743 6.197 7.527 1.00 0.00 C ATOM 311 C GLN A 24 -8.671 6.715 6.574 1.00 0.00 C ATOM 312 O GLN A 24 -7.479 6.505 6.792 1.00 0.00 O ATOM 313 CB GLN A 24 -9.698 6.983 8.839 1.00 0.00 C ATOM 314 CG GLN A 24 -9.914 8.477 8.661 1.00 0.00 C ATOM 315 CD GLN A 24 -11.366 8.831 8.407 1.00 0.00 C ATOM 316 OE1 GLN A 24 -11.878 8.649 7.302 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.040 9.340 9.433 1.00 0.00 N ATOM 0 H GLN A 24 -8.599 4.488 7.934 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.718 6.338 7.060 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.460 6.592 9.513 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.733 6.818 9.319 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.567 8.999 9.553 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.307 8.831 7.828 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.576 9.474 10.332 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.021 9.597 9.322 1.00 0.00 H new ATOM 326 N ASN A 25 -9.105 7.393 5.515 1.00 0.00 N ATOM 327 CA ASN A 25 -8.182 7.940 4.528 1.00 0.00 C ATOM 328 C ASN A 25 -7.123 8.812 5.196 1.00 0.00 C ATOM 329 O ASN A 25 -5.924 8.605 5.007 1.00 0.00 O ATOM 330 CB ASN A 25 -8.945 8.756 3.483 1.00 0.00 C ATOM 331 CG ASN A 25 -9.838 9.809 4.111 1.00 0.00 C ATOM 332 OD1 ASN A 25 -10.745 9.491 4.881 1.00 0.00 O ATOM 333 ND2 ASN A 25 -9.585 11.071 3.784 1.00 0.00 N ATOM 0 H ASN A 25 -10.089 7.576 5.319 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.682 7.106 4.035 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.234 9.239 2.813 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.551 8.085 2.874 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -10.153 11.823 4.175 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.823 11.288 3.142 1.00 0.00 H new ATOM 340 N SER A 26 -7.575 9.786 5.979 1.00 0.00 N ATOM 341 CA SER A 26 -6.668 10.691 6.674 1.00 0.00 C ATOM 342 C SER A 26 -5.625 9.911 7.469 1.00 0.00 C ATOM 343 O SER A 26 -4.432 10.215 7.417 1.00 0.00 O ATOM 344 CB SER A 26 -7.451 11.615 7.609 1.00 0.00 C ATOM 345 OG SER A 26 -8.103 12.642 6.882 1.00 0.00 O ATOM 0 H SER A 26 -8.564 9.969 6.148 1.00 0.00 H new ATOM 0 HA SER A 26 -6.154 11.294 5.926 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.187 11.035 8.166 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.774 12.056 8.340 1.00 0.00 H new ATOM 0 HG SER A 26 -8.598 13.218 7.502 1.00 0.00 H new ATOM 351 N HIS A 27 -6.083 8.903 8.204 1.00 0.00 N ATOM 352 CA HIS A 27 -5.190 8.078 9.010 1.00 0.00 C ATOM 353 C HIS A 27 -3.983 7.626 8.194 1.00 0.00 C ATOM 354 O HIS A 27 -2.846 7.680 8.665 1.00 0.00 O ATOM 355 CB HIS A 27 -5.938 6.860 9.553 1.00 0.00 C ATOM 356 CG HIS A 27 -6.606 7.105 10.871 1.00 0.00 C ATOM 357 ND1 HIS A 27 -6.908 6.096 11.761 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.029 8.254 11.449 1.00 0.00 C ATOM 359 CE1 HIS A 27 -7.489 6.613 12.829 1.00 0.00 C ATOM 360 NE2 HIS A 27 -7.574 7.921 12.665 1.00 0.00 N ATOM 0 H HIS A 27 -7.066 8.638 8.258 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.836 8.680 9.847 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.689 6.552 8.826 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.238 6.031 9.659 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.952 9.247 11.032 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.836 6.060 13.690 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.979 8.577 13.333 1.00 0.00 H new ATOM 368 N LEU A 28 -4.237 7.179 6.969 1.00 0.00 N ATOM 369 CA LEU A 28 -3.171 6.717 6.087 1.00 0.00 C ATOM 370 C LEU A 28 -2.245 7.866 5.703 1.00 0.00 C ATOM 371 O LEU A 28 -1.031 7.789 5.891 1.00 0.00 O ATOM 372 CB LEU A 28 -3.764 6.082 4.828 1.00 0.00 C ATOM 373 CG LEU A 28 -2.797 5.873 3.662 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.808 4.762 3.981 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.561 5.558 2.384 1.00 0.00 C ATOM 0 H LEU A 28 -5.172 7.127 6.564 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.587 5.969 6.624 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.189 5.116 5.099 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.587 6.707 4.483 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.238 6.796 3.509 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.128 4.628 3.140 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.237 5.028 4.871 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.350 3.833 4.162 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.856 5.412 1.565 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.146 4.649 2.525 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.228 6.386 2.145 1.00 0.00 H new ATOM 387 N HIS A 29 -2.827 8.934 5.165 1.00 0.00 N ATOM 388 CA HIS A 29 -2.054 10.101 4.756 1.00 0.00 C ATOM 389 C HIS A 29 -1.040 10.484 5.831 1.00 0.00 C ATOM 390 O HIS A 29 0.127 10.738 5.534 1.00 0.00 O ATOM 391 CB HIS A 29 -2.984 11.281 4.473 1.00 0.00 C ATOM 392 CG HIS A 29 -3.563 11.269 3.091 1.00 0.00 C ATOM 393 ND1 HIS A 29 -4.732 11.920 2.759 1.00 0.00 N ATOM 394 CD2 HIS A 29 -3.126 10.680 1.953 1.00 0.00 C ATOM 395 CE1 HIS A 29 -4.990 11.732 1.477 1.00 0.00 C ATOM 396 NE2 HIS A 29 -4.030 10.983 0.965 1.00 0.00 N ATOM 0 H HIS A 29 -3.831 9.015 5.002 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.513 9.847 3.844 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.797 11.274 5.199 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.433 12.210 4.619 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -2.233 10.083 1.843 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.841 12.124 0.939 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.970 10.679 -0.007 1.00 0.00 H new ATOM 404 N SER A 30 -1.495 10.525 7.079 1.00 0.00 N ATOM 405 CA SER A 30 -0.629 10.882 8.197 1.00 0.00 C ATOM 406 C SER A 30 0.374 9.769 8.484 1.00 0.00 C ATOM 407 O SER A 30 1.553 10.027 8.728 1.00 0.00 O ATOM 408 CB SER A 30 -1.465 11.166 9.446 1.00 0.00 C ATOM 409 OG SER A 30 -2.306 12.289 9.253 1.00 0.00 O ATOM 0 H SER A 30 -2.458 10.316 7.342 1.00 0.00 H new ATOM 0 HA SER A 30 -0.078 11.782 7.925 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.070 10.292 9.689 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.806 11.343 10.296 1.00 0.00 H new ATOM 0 HG SER A 30 -2.831 12.448 10.065 1.00 0.00 H new ATOM 415 N HIS A 31 -0.103 8.528 8.452 1.00 0.00 N ATOM 416 CA HIS A 31 0.751 7.374 8.707 1.00 0.00 C ATOM 417 C HIS A 31 2.020 7.439 7.863 1.00 0.00 C ATOM 418 O HIS A 31 3.116 7.164 8.352 1.00 0.00 O ATOM 419 CB HIS A 31 -0.005 6.078 8.413 1.00 0.00 C ATOM 420 CG HIS A 31 0.879 4.961 7.950 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.504 4.088 8.815 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.239 4.575 6.703 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.212 3.215 8.121 1.00 0.00 C ATOM 424 NE2 HIS A 31 2.068 3.489 6.836 1.00 0.00 N ATOM 0 H HIS A 31 -1.076 8.297 8.252 1.00 0.00 H new ATOM 0 HA HIS A 31 1.035 7.390 9.759 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.533 5.763 9.313 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.760 6.272 7.651 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.931 5.036 5.776 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.807 2.414 8.533 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.502 2.977 6.068 1.00 0.00 H new ATOM 432 N GLN A 32 1.864 7.804 6.595 1.00 0.00 N ATOM 433 CA GLN A 32 2.997 7.904 5.684 1.00 0.00 C ATOM 434 C GLN A 32 4.170 8.617 6.349 1.00 0.00 C ATOM 435 O GLN A 32 5.330 8.279 6.113 1.00 0.00 O ATOM 436 CB GLN A 32 2.591 8.646 4.409 1.00 0.00 C ATOM 437 CG GLN A 32 1.524 7.926 3.600 1.00 0.00 C ATOM 438 CD GLN A 32 1.028 8.747 2.426 1.00 0.00 C ATOM 439 OE1 GLN A 32 1.682 9.699 2.000 1.00 0.00 O ATOM 440 NE2 GLN A 32 -0.133 8.381 1.896 1.00 0.00 N ATOM 0 H GLN A 32 0.964 8.035 6.175 1.00 0.00 H new ATOM 0 HA GLN A 32 3.310 6.893 5.423 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.225 9.637 4.676 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.473 8.789 3.785 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.927 6.982 3.234 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.683 7.683 4.250 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.641 7.585 2.281 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.517 8.896 1.103 1.00 0.00 H new ATOM 449 N ARG A 33 3.859 9.605 7.182 1.00 0.00 N ATOM 450 CA ARG A 33 4.887 10.367 7.880 1.00 0.00 C ATOM 451 C ARG A 33 5.945 9.439 8.470 1.00 0.00 C ATOM 452 O ARG A 33 7.141 9.726 8.411 1.00 0.00 O ATOM 453 CB ARG A 33 4.260 11.214 8.989 1.00 0.00 C ATOM 454 CG ARG A 33 3.550 12.457 8.479 1.00 0.00 C ATOM 455 CD ARG A 33 3.593 13.582 9.501 1.00 0.00 C ATOM 456 NE ARG A 33 3.226 14.869 8.915 1.00 0.00 N ATOM 457 CZ ARG A 33 2.751 15.889 9.621 1.00 0.00 C ATOM 458 NH1 ARG A 33 2.586 15.773 10.931 1.00 0.00 N ATOM 459 NH2 ARG A 33 2.439 17.028 9.015 1.00 0.00 N ATOM 0 H ARG A 33 2.904 9.896 7.390 1.00 0.00 H new ATOM 0 HA ARG A 33 5.369 11.026 7.158 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.549 10.602 9.544 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.039 11.513 9.690 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.016 12.789 7.551 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.513 12.215 8.246 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.915 13.351 10.323 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.595 13.649 9.924 1.00 0.00 H new ATOM 0 HE ARG A 33 3.341 14.991 7.909 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.824 14.899 11.400 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.221 16.558 11.471 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.564 17.120 8.007 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.074 17.811 9.557 1.00 0.00 H new ATOM 473 N VAL A 34 5.496 8.326 9.040 1.00 0.00 N ATOM 474 CA VAL A 34 6.403 7.355 9.641 1.00 0.00 C ATOM 475 C VAL A 34 7.543 7.007 8.691 1.00 0.00 C ATOM 476 O VAL A 34 8.681 6.804 9.117 1.00 0.00 O ATOM 477 CB VAL A 34 5.663 6.062 10.033 1.00 0.00 C ATOM 478 CG1 VAL A 34 4.489 6.375 10.948 1.00 0.00 C ATOM 479 CG2 VAL A 34 5.197 5.318 8.790 1.00 0.00 C ATOM 0 H VAL A 34 4.509 8.074 9.098 1.00 0.00 H new ATOM 0 HA VAL A 34 6.811 7.817 10.540 1.00 0.00 H new ATOM 0 HB VAL A 34 6.355 5.418 10.577 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.978 5.450 11.214 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.853 6.862 11.853 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.793 7.038 10.434 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.676 4.407 9.085 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.521 5.953 8.218 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.060 5.060 8.176 1.00 0.00 H new ATOM 489 N HIS A 35 7.231 6.939 7.400 1.00 0.00 N ATOM 490 CA HIS A 35 8.230 6.617 6.388 1.00 0.00 C ATOM 491 C HIS A 35 9.203 7.776 6.196 1.00 0.00 C ATOM 492 O HIS A 35 10.354 7.577 5.804 1.00 0.00 O ATOM 493 CB HIS A 35 7.551 6.280 5.060 1.00 0.00 C ATOM 494 CG HIS A 35 6.711 5.041 5.114 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.151 3.857 5.666 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.449 4.809 4.684 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.197 2.948 5.570 1.00 0.00 C ATOM 498 NE2 HIS A 35 5.153 3.500 4.978 1.00 0.00 N ATOM 0 H HIS A 35 6.294 7.103 7.031 1.00 0.00 H new ATOM 0 HA HIS A 35 8.792 5.748 6.731 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.926 7.120 4.758 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.314 6.158 4.292 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.069 3.706 6.083 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.796 5.520 4.200 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.260 1.927 5.917 1.00 0.00 H new