USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 184 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 13 CYS SG : rot 110:sc=-0.00924 USER MOD Set 1.2: A 16 CYS SG : rot -56:sc= -0.29 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.84 K(o=-2.3,f=-2.9) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.186 X(o=-2.3,f=-2.2) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.0531 F(o=-0.74,f=-0.053) USER MOD Single : A 23 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.329) USER MOD Single : A 25 GLN :FLIP amide:sc= 0 F(o=-0.61,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= -0.932 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 32 THR OG1 : rot -69:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 10 1.158 10.902 4.728 1.00 0.00 N ATOM 96 CA PRO A 10 1.557 10.599 3.350 1.00 0.00 C ATOM 97 C PRO A 10 2.010 9.152 3.183 1.00 0.00 C ATOM 98 O PRO A 10 2.428 8.744 2.099 1.00 0.00 O ATOM 99 CB PRO A 10 2.724 11.557 3.100 1.00 0.00 C ATOM 100 CG PRO A 10 3.280 11.838 4.453 1.00 0.00 C ATOM 101 CD PRO A 10 2.109 11.805 5.397 1.00 0.00 C ATOM 0 HA PRO A 10 0.730 10.721 2.650 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.474 11.106 2.450 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.388 12.472 2.612 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.026 11.094 4.731 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.774 12.809 4.478 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.395 11.431 6.380 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.684 12.798 5.545 1.00 0.00 H new ATOM 109 N TYR A 11 1.923 8.382 4.261 1.00 0.00 N ATOM 110 CA TYR A 11 2.326 6.981 4.234 1.00 0.00 C ATOM 111 C TYR A 11 1.383 6.126 5.075 1.00 0.00 C ATOM 112 O TYR A 11 1.163 6.403 6.254 1.00 0.00 O ATOM 113 CB TYR A 11 3.760 6.831 4.744 1.00 0.00 C ATOM 114 CG TYR A 11 4.714 7.859 4.180 1.00 0.00 C ATOM 115 CD1 TYR A 11 5.171 7.767 2.871 1.00 0.00 C ATOM 116 CD2 TYR A 11 5.160 8.922 4.956 1.00 0.00 C ATOM 117 CE1 TYR A 11 6.043 8.704 2.351 1.00 0.00 C ATOM 118 CE2 TYR A 11 6.031 9.864 4.444 1.00 0.00 C ATOM 119 CZ TYR A 11 6.470 9.751 3.141 1.00 0.00 C ATOM 120 OH TYR A 11 7.338 10.687 2.628 1.00 0.00 O ATOM 0 H TYR A 11 1.577 8.704 5.165 1.00 0.00 H new ATOM 0 HA TYR A 11 2.277 6.635 3.201 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.760 6.906 5.831 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.123 5.834 4.493 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.839 6.949 2.249 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.820 9.013 5.977 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.388 8.617 1.331 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.367 10.685 5.061 1.00 0.00 H new ATOM 0 HH TYR A 11 7.538 11.358 3.314 1.00 0.00 H new ATOM 130 N GLU A 12 0.830 5.086 4.460 1.00 0.00 N ATOM 131 CA GLU A 12 -0.090 4.190 5.152 1.00 0.00 C ATOM 132 C GLU A 12 -0.029 2.785 4.560 1.00 0.00 C ATOM 133 O GLU A 12 0.232 2.611 3.369 1.00 0.00 O ATOM 134 CB GLU A 12 -1.520 4.729 5.070 1.00 0.00 C ATOM 135 CG GLU A 12 -2.561 3.780 5.639 1.00 0.00 C ATOM 136 CD GLU A 12 -3.852 4.484 6.008 1.00 0.00 C ATOM 137 OE1 GLU A 12 -4.211 5.462 5.320 1.00 0.00 O ATOM 138 OE2 GLU A 12 -4.503 4.057 6.984 1.00 0.00 O ATOM 0 H GLU A 12 1.002 4.843 3.485 1.00 0.00 H new ATOM 0 HA GLU A 12 0.211 4.138 6.198 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -1.573 5.677 5.605 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.762 4.938 4.028 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.773 2.999 4.909 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.154 3.288 6.523 1.00 0.00 H new ATOM 145 N CYS A 13 -0.271 1.785 5.401 1.00 0.00 N ATOM 146 CA CYS A 13 -0.244 0.394 4.963 1.00 0.00 C ATOM 147 C CYS A 13 -1.510 0.043 4.187 1.00 0.00 C ATOM 148 O CYS A 13 -2.526 0.729 4.293 1.00 0.00 O ATOM 149 CB CYS A 13 -0.096 -0.538 6.167 1.00 0.00 C ATOM 150 SG CYS A 13 0.309 -2.260 5.730 1.00 0.00 S ATOM 0 H CYS A 13 -0.488 1.912 6.390 1.00 0.00 H new ATOM 0 HA CYS A 13 0.613 0.264 4.303 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.683 -0.148 6.821 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.025 -0.528 6.737 1.00 0.00 H new ATOM 0 HG CYS A 13 1.531 -2.522 6.086 1.00 0.00 H new ATOM 155 N SER A 14 -1.439 -1.030 3.405 1.00 0.00 N ATOM 156 CA SER A 14 -2.578 -1.471 2.608 1.00 0.00 C ATOM 157 C SER A 14 -3.196 -2.735 3.197 1.00 0.00 C ATOM 158 O SER A 14 -4.374 -3.019 2.983 1.00 0.00 O ATOM 159 CB SER A 14 -2.146 -1.727 1.162 1.00 0.00 C ATOM 160 OG SER A 14 -1.952 -0.508 0.465 1.00 0.00 O ATOM 0 H SER A 14 -0.605 -1.609 3.306 1.00 0.00 H new ATOM 0 HA SER A 14 -3.328 -0.680 2.622 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.223 -2.306 1.152 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.903 -2.324 0.653 1.00 0.00 H new ATOM 0 HG SER A 14 -1.675 -0.698 -0.456 1.00 0.00 H new ATOM 166 N GLU A 15 -2.392 -3.490 3.939 1.00 0.00 N ATOM 167 CA GLU A 15 -2.860 -4.724 4.559 1.00 0.00 C ATOM 168 C GLU A 15 -3.700 -4.427 5.797 1.00 0.00 C ATOM 169 O GLU A 15 -4.861 -4.830 5.887 1.00 0.00 O ATOM 170 CB GLU A 15 -1.674 -5.614 4.935 1.00 0.00 C ATOM 171 CG GLU A 15 -1.001 -6.268 3.740 1.00 0.00 C ATOM 172 CD GLU A 15 -0.772 -5.300 2.596 1.00 0.00 C ATOM 173 OE1 GLU A 15 -0.196 -4.219 2.841 1.00 0.00 O ATOM 174 OE2 GLU A 15 -1.169 -5.621 1.457 1.00 0.00 O ATOM 0 H GLU A 15 -1.414 -3.269 4.125 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.484 -5.249 3.836 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.938 -5.016 5.473 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.016 -6.391 5.619 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.045 -6.689 4.052 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.616 -7.098 3.391 1.00 0.00 H new ATOM 181 N CYS A 16 -3.106 -3.719 6.752 1.00 0.00 N ATOM 182 CA CYS A 16 -3.797 -3.367 7.987 1.00 0.00 C ATOM 183 C CYS A 16 -4.435 -1.985 7.878 1.00 0.00 C ATOM 184 O CYS A 16 -5.556 -1.770 8.337 1.00 0.00 O ATOM 185 CB CYS A 16 -2.824 -3.401 9.167 1.00 0.00 C ATOM 186 SG CYS A 16 -1.491 -2.163 9.068 1.00 0.00 S ATOM 0 H CYS A 16 -2.147 -3.377 6.694 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.586 -4.100 8.155 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.383 -3.244 10.090 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.379 -4.394 9.229 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.842 -2.312 7.951 1.00 0.00 H new ATOM 191 N GLY A 17 -3.712 -1.051 7.268 1.00 0.00 N ATOM 192 CA GLY A 17 -4.223 0.298 7.110 1.00 0.00 C ATOM 193 C GLY A 17 -3.664 1.254 8.144 1.00 0.00 C ATOM 194 O GLY A 17 -4.339 2.197 8.558 1.00 0.00 O ATOM 0 H GLY A 17 -2.781 -1.205 6.880 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.977 0.662 6.112 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.310 0.282 7.184 1.00 0.00 H new ATOM 198 N LYS A 18 -2.428 1.011 8.566 1.00 0.00 N ATOM 199 CA LYS A 18 -1.777 1.857 9.559 1.00 0.00 C ATOM 200 C LYS A 18 -1.066 3.031 8.893 1.00 0.00 C ATOM 201 O LYS A 18 -0.205 2.840 8.034 1.00 0.00 O ATOM 202 CB LYS A 18 -0.776 1.040 10.379 1.00 0.00 C ATOM 203 CG LYS A 18 -0.230 1.781 11.587 1.00 0.00 C ATOM 204 CD LYS A 18 0.638 0.880 12.448 1.00 0.00 C ATOM 205 CE LYS A 18 -0.204 -0.063 13.294 1.00 0.00 C ATOM 206 NZ LYS A 18 0.609 -1.175 13.860 1.00 0.00 N ATOM 0 H LYS A 18 -1.856 0.234 8.235 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.546 2.251 10.223 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.258 0.121 10.714 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.055 0.748 9.736 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.353 2.640 11.255 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.057 2.168 12.182 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.306 0.300 11.811 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.266 1.490 13.097 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.670 0.496 14.106 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.010 -0.475 12.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.001 -1.796 14.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.034 -1.724 13.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.362 -0.783 14.461 1.00 0.00 H new ATOM 220 N ALA A 19 -1.431 4.244 9.294 1.00 0.00 N ATOM 221 CA ALA A 19 -0.826 5.447 8.738 1.00 0.00 C ATOM 222 C ALA A 19 0.367 5.898 9.575 1.00 0.00 C ATOM 223 O ALA A 19 0.256 6.074 10.788 1.00 0.00 O ATOM 224 CB ALA A 19 -1.857 6.561 8.643 1.00 0.00 C ATOM 0 H ALA A 19 -2.143 4.419 10.003 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.467 5.213 7.736 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.391 7.454 8.226 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.676 6.244 7.998 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.244 6.785 9.637 1.00 0.00 H new ATOM 230 N PHE A 20 1.508 6.083 8.918 1.00 0.00 N ATOM 231 CA PHE A 20 2.722 6.512 9.602 1.00 0.00 C ATOM 232 C PHE A 20 3.089 7.942 9.214 1.00 0.00 C ATOM 233 O PHE A 20 2.508 8.514 8.294 1.00 0.00 O ATOM 234 CB PHE A 20 3.880 5.569 9.270 1.00 0.00 C ATOM 235 CG PHE A 20 3.624 4.143 9.666 1.00 0.00 C ATOM 236 CD1 PHE A 20 2.854 3.315 8.865 1.00 0.00 C ATOM 237 CD2 PHE A 20 4.152 3.630 10.841 1.00 0.00 C ATOM 238 CE1 PHE A 20 2.617 2.002 9.226 1.00 0.00 C ATOM 239 CE2 PHE A 20 3.918 2.318 11.207 1.00 0.00 C ATOM 240 CZ PHE A 20 3.149 1.503 10.399 1.00 0.00 C ATOM 0 H PHE A 20 1.617 5.943 7.914 1.00 0.00 H new ATOM 0 HA PHE A 20 2.534 6.482 10.675 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.076 5.611 8.199 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.781 5.921 9.773 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.434 3.700 7.948 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.753 4.263 11.477 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.016 1.367 8.592 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.336 1.930 12.124 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.964 0.478 10.684 1.00 0.00 H new ATOM 250 N ASN A 21 4.057 8.511 9.924 1.00 0.00 N ATOM 251 CA ASN A 21 4.502 9.874 9.656 1.00 0.00 C ATOM 252 C ASN A 21 5.675 9.881 8.681 1.00 0.00 C ATOM 253 O ASN A 21 5.758 10.737 7.799 1.00 0.00 O ATOM 254 CB ASN A 21 4.902 10.568 10.959 1.00 0.00 C ATOM 255 CG ASN A 21 3.876 10.373 12.057 1.00 0.00 C ATOM 256 OD1 ASN A 21 3.902 9.206 12.691 1.00 0.00 O flip ATOM 257 ND2 ASN A 21 3.068 11.260 12.333 1.00 0.00 N flip ATOM 0 H ASN A 21 4.549 8.050 10.689 1.00 0.00 H new ATOM 0 HA ASN A 21 3.673 10.418 9.203 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.865 10.181 11.293 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.034 11.634 10.774 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.084 12.142 11.820 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.383 11.113 13.074 1.00 0.00 H new ATOM 264 N ARG A 22 6.580 8.922 8.845 1.00 0.00 N ATOM 265 CA ARG A 22 7.750 8.819 7.981 1.00 0.00 C ATOM 266 C ARG A 22 7.618 7.633 7.029 1.00 0.00 C ATOM 267 O ARG A 22 7.014 6.615 7.367 1.00 0.00 O ATOM 268 CB ARG A 22 9.020 8.673 8.820 1.00 0.00 C ATOM 269 CG ARG A 22 9.314 9.882 9.695 1.00 0.00 C ATOM 270 CD ARG A 22 10.126 10.926 8.947 1.00 0.00 C ATOM 271 NE ARG A 22 10.436 12.082 9.784 1.00 0.00 N ATOM 272 CZ ARG A 22 10.696 13.292 9.301 1.00 0.00 C ATOM 273 NH1 ARG A 22 10.683 13.503 7.992 1.00 0.00 N ATOM 274 NH2 ARG A 22 10.969 14.293 10.128 1.00 0.00 N ATOM 0 H ARG A 22 6.526 8.205 9.568 1.00 0.00 H new ATOM 0 HA ARG A 22 7.817 9.733 7.391 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.928 7.791 9.453 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.867 8.501 8.155 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.377 10.323 10.035 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.858 9.565 10.585 1.00 0.00 H new ATOM 0 HD2 ARG A 22 11.053 10.477 8.591 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.572 11.254 8.067 1.00 0.00 H new ATOM 0 HE ARG A 22 10.454 11.953 10.796 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.473 12.736 7.354 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.883 14.433 7.623 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.979 14.134 11.135 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.169 15.222 9.756 1.00 0.00 H new ATOM 288 N LYS A 23 8.188 7.773 5.836 1.00 0.00 N ATOM 289 CA LYS A 23 8.136 6.715 4.835 1.00 0.00 C ATOM 290 C LYS A 23 8.876 5.472 5.317 1.00 0.00 C ATOM 291 O LYS A 23 8.409 4.348 5.130 1.00 0.00 O ATOM 292 CB LYS A 23 8.742 7.202 3.516 1.00 0.00 C ATOM 293 CG LYS A 23 8.775 6.139 2.432 1.00 0.00 C ATOM 294 CD LYS A 23 8.845 6.758 1.046 1.00 0.00 C ATOM 295 CE LYS A 23 10.282 7.020 0.625 1.00 0.00 C ATOM 296 NZ LYS A 23 10.989 5.763 0.251 1.00 0.00 N ATOM 0 H LYS A 23 8.691 8.609 5.540 1.00 0.00 H new ATOM 0 HA LYS A 23 7.090 6.454 4.674 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.170 8.057 3.157 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.757 7.553 3.700 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.636 5.489 2.585 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.886 5.513 2.508 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.369 6.093 0.325 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.285 7.693 1.035 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.293 7.708 -0.220 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.816 7.508 1.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.853 5.995 -0.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.241 5.237 1.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.367 5.178 -0.342 1.00 0.00 H new ATOM 310 N ASP A 24 10.030 5.681 5.941 1.00 0.00 N ATOM 311 CA ASP A 24 10.833 4.576 6.453 1.00 0.00 C ATOM 312 C ASP A 24 10.061 3.785 7.504 1.00 0.00 C ATOM 313 O ASP A 24 10.037 2.555 7.473 1.00 0.00 O ATOM 314 CB ASP A 24 12.140 5.102 7.050 1.00 0.00 C ATOM 315 CG ASP A 24 11.953 6.416 7.784 1.00 0.00 C ATOM 316 OD1 ASP A 24 12.021 7.476 7.128 1.00 0.00 O ATOM 317 OD2 ASP A 24 11.741 6.383 9.014 1.00 0.00 O ATOM 0 H ASP A 24 10.430 6.605 6.105 1.00 0.00 H new ATOM 0 HA ASP A 24 11.064 3.911 5.621 1.00 0.00 H new ATOM 0 HB2 ASP A 24 12.547 4.360 7.737 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.872 5.235 6.254 1.00 0.00 H new ATOM 322 N GLN A 25 9.434 4.499 8.433 1.00 0.00 N ATOM 323 CA GLN A 25 8.663 3.862 9.494 1.00 0.00 C ATOM 324 C GLN A 25 7.618 2.915 8.914 1.00 0.00 C ATOM 325 O GLN A 25 7.302 1.883 9.509 1.00 0.00 O ATOM 326 CB GLN A 25 7.983 4.920 10.364 1.00 0.00 C ATOM 327 CG GLN A 25 8.943 5.669 11.274 1.00 0.00 C ATOM 328 CD GLN A 25 8.228 6.471 12.344 1.00 0.00 C ATOM 329 OE1 GLN A 25 7.746 7.652 11.976 1.00 0.00 O flip ATOM 330 NE2 GLN A 25 8.111 6.033 13.489 1.00 0.00 N flip ATOM 0 H GLN A 25 9.445 5.518 8.473 1.00 0.00 H new ATOM 0 HA GLN A 25 9.350 3.282 10.110 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.474 5.636 9.719 1.00 0.00 H new ATOM 0 HB3 GLN A 25 7.218 4.440 10.974 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.617 4.957 11.749 1.00 0.00 H new ATOM 0 HG3 GLN A 25 9.558 6.339 10.674 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.497 5.120 13.728 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.628 6.584 14.199 1.00 0.00 H new ATOM 339 N LEU A 26 7.085 3.271 7.751 1.00 0.00 N ATOM 340 CA LEU A 26 6.075 2.452 7.090 1.00 0.00 C ATOM 341 C LEU A 26 6.713 1.252 6.398 1.00 0.00 C ATOM 342 O LEU A 26 6.242 0.122 6.532 1.00 0.00 O ATOM 343 CB LEU A 26 5.298 3.289 6.072 1.00 0.00 C ATOM 344 CG LEU A 26 4.516 2.506 5.016 1.00 0.00 C ATOM 345 CD1 LEU A 26 3.234 1.942 5.609 1.00 0.00 C ATOM 346 CD2 LEU A 26 4.207 3.390 3.817 1.00 0.00 C ATOM 0 H LEU A 26 7.335 4.121 7.246 1.00 0.00 H new ATOM 0 HA LEU A 26 5.386 2.084 7.851 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.600 3.927 6.614 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.001 3.947 5.561 1.00 0.00 H new ATOM 0 HG LEU A 26 5.133 1.673 4.679 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.691 1.388 4.843 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.478 1.274 6.435 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.612 2.759 5.975 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.650 2.816 3.076 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.610 4.244 4.138 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.139 3.744 3.376 1.00 0.00 H new ATOM 358 N ILE A 27 7.788 1.505 5.659 1.00 0.00 N ATOM 359 CA ILE A 27 8.493 0.445 4.949 1.00 0.00 C ATOM 360 C ILE A 27 8.885 -0.685 5.895 1.00 0.00 C ATOM 361 O ILE A 27 8.540 -1.844 5.670 1.00 0.00 O ATOM 362 CB ILE A 27 9.759 0.979 4.253 1.00 0.00 C ATOM 363 CG1 ILE A 27 9.386 2.023 3.199 1.00 0.00 C ATOM 364 CG2 ILE A 27 10.539 -0.165 3.621 1.00 0.00 C ATOM 365 CD1 ILE A 27 10.579 2.752 2.622 1.00 0.00 C ATOM 0 H ILE A 27 8.190 2.435 5.536 1.00 0.00 H new ATOM 0 HA ILE A 27 7.807 0.061 4.194 1.00 0.00 H new ATOM 0 HB ILE A 27 10.393 1.456 5.001 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.844 1.533 2.390 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.707 2.750 3.644 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.431 0.228 3.133 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.832 -0.876 4.393 1.00 0.00 H new ATOM 0 HG23 ILE A 27 9.914 -0.668 2.883 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.240 3.476 1.882 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.110 3.271 3.421 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.249 2.035 2.147 1.00 0.00 H new ATOM 377 N SER A 28 9.607 -0.337 6.956 1.00 0.00 N ATOM 378 CA SER A 28 10.048 -1.322 7.937 1.00 0.00 C ATOM 379 C SER A 28 8.855 -2.053 8.546 1.00 0.00 C ATOM 380 O SER A 28 8.959 -3.217 8.936 1.00 0.00 O ATOM 381 CB SER A 28 10.863 -0.645 9.040 1.00 0.00 C ATOM 382 OG SER A 28 11.293 -1.587 10.007 1.00 0.00 O ATOM 0 H SER A 28 9.899 0.619 7.158 1.00 0.00 H new ATOM 0 HA SER A 28 10.677 -2.051 7.426 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.728 -0.147 8.603 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.260 0.125 9.521 1.00 0.00 H new ATOM 0 HG SER A 28 11.813 -1.130 10.700 1.00 0.00 H new ATOM 388 N HIS A 29 7.723 -1.362 8.625 1.00 0.00 N ATOM 389 CA HIS A 29 6.509 -1.944 9.186 1.00 0.00 C ATOM 390 C HIS A 29 5.897 -2.957 8.224 1.00 0.00 C ATOM 391 O HIS A 29 5.337 -3.969 8.646 1.00 0.00 O ATOM 392 CB HIS A 29 5.492 -0.848 9.506 1.00 0.00 C ATOM 393 CG HIS A 29 4.071 -1.317 9.459 1.00 0.00 C ATOM 394 ND1 HIS A 29 3.454 -1.955 10.514 1.00 0.00 N ATOM 395 CD2 HIS A 29 3.144 -1.237 8.476 1.00 0.00 C ATOM 396 CE1 HIS A 29 2.209 -2.248 10.182 1.00 0.00 C ATOM 397 NE2 HIS A 29 1.996 -1.823 8.950 1.00 0.00 N ATOM 0 H HIS A 29 7.621 -0.398 8.308 1.00 0.00 H new ATOM 0 HA HIS A 29 6.777 -2.460 10.108 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.701 -0.448 10.498 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.619 -0.028 8.799 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.282 -0.795 7.500 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.488 -2.750 10.811 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.121 -1.915 8.434 1.00 0.00 H new ATOM 405 N GLN A 30 6.007 -2.678 6.929 1.00 0.00 N ATOM 406 CA GLN A 30 5.463 -3.564 5.907 1.00 0.00 C ATOM 407 C GLN A 30 6.039 -4.970 6.043 1.00 0.00 C ATOM 408 O GLN A 30 5.409 -5.950 5.647 1.00 0.00 O ATOM 409 CB GLN A 30 5.759 -3.011 4.512 1.00 0.00 C ATOM 410 CG GLN A 30 4.844 -1.868 4.104 1.00 0.00 C ATOM 411 CD GLN A 30 5.139 -1.353 2.709 1.00 0.00 C ATOM 412 OE1 GLN A 30 5.967 -1.914 1.991 1.00 0.00 O ATOM 413 NE2 GLN A 30 4.461 -0.281 2.317 1.00 0.00 N ATOM 0 H GLN A 30 6.468 -1.845 6.563 1.00 0.00 H new ATOM 0 HA GLN A 30 4.383 -3.618 6.046 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.793 -2.667 4.478 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.667 -3.817 3.784 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.808 -2.203 4.152 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.949 -1.051 4.818 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.784 0.152 2.945 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.617 0.110 1.388 1.00 0.00 H new ATOM 422 N ARG A 31 7.241 -5.059 6.604 1.00 0.00 N ATOM 423 CA ARG A 31 7.903 -6.345 6.791 1.00 0.00 C ATOM 424 C ARG A 31 7.035 -7.288 7.619 1.00 0.00 C ATOM 425 O ARG A 31 7.157 -8.510 7.521 1.00 0.00 O ATOM 426 CB ARG A 31 9.258 -6.150 7.472 1.00 0.00 C ATOM 427 CG ARG A 31 10.244 -5.340 6.646 1.00 0.00 C ATOM 428 CD ARG A 31 11.681 -5.740 6.944 1.00 0.00 C ATOM 429 NE ARG A 31 12.150 -5.193 8.215 1.00 0.00 N ATOM 430 CZ ARG A 31 12.621 -3.959 8.354 1.00 0.00 C ATOM 431 NH1 ARG A 31 12.686 -3.148 7.306 1.00 0.00 N ATOM 432 NH2 ARG A 31 13.029 -3.533 9.542 1.00 0.00 N ATOM 0 H ARG A 31 7.776 -4.257 6.937 1.00 0.00 H new ATOM 0 HA ARG A 31 8.059 -6.792 5.809 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.105 -5.653 8.430 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.692 -7.127 7.685 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.037 -5.485 5.586 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.110 -4.279 6.855 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.757 -6.827 6.967 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.328 -5.392 6.139 1.00 0.00 H new ATOM 0 HE ARG A 31 12.114 -5.791 9.040 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.374 -3.472 6.391 1.00 0.00 H new ATOM 0 HH12 ARG A 31 13.048 -2.201 7.416 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.981 -4.153 10.350 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.391 -2.585 9.647 1.00 0.00 H new ATOM 446 N THR A 32 6.159 -6.713 8.437 1.00 0.00 N ATOM 447 CA THR A 32 5.273 -7.501 9.284 1.00 0.00 C ATOM 448 C THR A 32 4.243 -8.256 8.451 1.00 0.00 C ATOM 449 O THR A 32 3.706 -9.276 8.884 1.00 0.00 O ATOM 450 CB THR A 32 4.538 -6.614 10.307 1.00 0.00 C ATOM 451 OG1 THR A 32 3.700 -5.673 9.627 1.00 0.00 O ATOM 452 CG2 THR A 32 5.529 -5.873 11.191 1.00 0.00 C ATOM 0 H THR A 32 6.044 -5.704 8.531 1.00 0.00 H new ATOM 0 HA THR A 32 5.900 -8.216 9.817 1.00 0.00 H new ATOM 0 HB THR A 32 3.924 -7.257 10.937 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.258 -5.013 9.165 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.987 -5.253 11.905 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.145 -6.593 11.730 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.166 -5.241 10.573 1.00 0.00 H new ATOM 460 N HIS A 33 3.973 -7.749 7.252 1.00 0.00 N ATOM 461 CA HIS A 33 3.008 -8.378 6.357 1.00 0.00 C ATOM 462 C HIS A 33 3.717 -9.129 5.234 1.00 0.00 C ATOM 463 O HIS A 33 3.230 -9.184 4.106 1.00 0.00 O ATOM 464 CB HIS A 33 2.068 -7.326 5.767 1.00 0.00 C ATOM 465 CG HIS A 33 1.425 -6.451 6.799 1.00 0.00 C ATOM 466 ND1 HIS A 33 0.541 -6.927 7.745 1.00 0.00 N ATOM 467 CD2 HIS A 33 1.544 -5.123 7.033 1.00 0.00 C ATOM 468 CE1 HIS A 33 0.143 -5.930 8.513 1.00 0.00 C ATOM 469 NE2 HIS A 33 0.737 -4.824 8.103 1.00 0.00 N ATOM 0 H HIS A 33 4.408 -6.906 6.878 1.00 0.00 H new ATOM 0 HA HIS A 33 2.425 -9.093 6.937 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.627 -6.701 5.070 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.290 -7.828 5.192 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.159 -4.428 6.481 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -0.551 -6.006 9.337 1.00 0.00 H new ATOM 0 HE2 HIS A 33 0.616 -3.898 8.514 1.00 0.00 H new