USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=8 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 12 CYS SG : rot -166:sc= -0.0628 USER MOD Set 1.2: A 15 CYS SG : rot 141:sc= -2.92! USER MOD Set 1.3: A 28 HIS : no HD1:sc= -0.52 K(o=-3.4,f=-9.9!) USER MOD Set 1.4: A 32 HIS : no HE2:sc= 0.064 K(o=-3.4,f=-8.8) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 120:sc= -0.0615 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -1.27 K(o=-1.3,f=-2.8!) USER MOD Single : A 26 ASN : amide:sc= -0.651 X(o=-0.65,f=-0.65) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -56:sc= 0.799 USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 9 -8.372 -8.455 -6.272 1.00 0.00 N ATOM 89 CA PRO A 9 -8.182 -8.309 -7.718 1.00 0.00 C ATOM 90 C PRO A 9 -7.056 -7.340 -8.061 1.00 0.00 C ATOM 91 O PRO A 9 -6.202 -7.637 -8.896 1.00 0.00 O ATOM 92 CB PRO A 9 -9.527 -7.757 -8.198 1.00 0.00 C ATOM 93 CG PRO A 9 -10.099 -7.066 -7.008 1.00 0.00 C ATOM 94 CD PRO A 9 -9.631 -7.847 -5.811 1.00 0.00 C ATOM 0 HA PRO A 9 -7.899 -9.251 -8.189 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.397 -7.067 -9.032 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.182 -8.556 -8.545 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.759 -6.032 -6.956 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.188 -7.042 -7.057 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.473 -7.202 -4.947 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.358 -8.603 -5.515 1.00 0.00 H new ATOM 102 N TYR A 10 -7.060 -6.182 -7.410 1.00 0.00 N ATOM 103 CA TYR A 10 -6.040 -5.168 -7.648 1.00 0.00 C ATOM 104 C TYR A 10 -4.705 -5.585 -7.037 1.00 0.00 C ATOM 105 O TYR A 10 -4.594 -5.774 -5.826 1.00 0.00 O ATOM 106 CB TYR A 10 -6.481 -3.824 -7.066 1.00 0.00 C ATOM 107 CG TYR A 10 -7.840 -3.372 -7.551 1.00 0.00 C ATOM 108 CD1 TYR A 10 -9.000 -3.775 -6.902 1.00 0.00 C ATOM 109 CD2 TYR A 10 -7.963 -2.540 -8.657 1.00 0.00 C ATOM 110 CE1 TYR A 10 -10.244 -3.365 -7.342 1.00 0.00 C ATOM 111 CE2 TYR A 10 -9.203 -2.123 -9.103 1.00 0.00 C ATOM 112 CZ TYR A 10 -10.340 -2.539 -8.443 1.00 0.00 C ATOM 113 OH TYR A 10 -11.577 -2.127 -8.883 1.00 0.00 O ATOM 0 H TYR A 10 -7.758 -5.922 -6.713 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.911 -5.065 -8.725 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.498 -3.896 -5.979 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.742 -3.066 -7.324 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.928 -4.420 -6.039 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.075 -2.214 -9.177 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.136 -3.689 -6.827 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.281 -1.475 -9.964 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.470 -1.549 -9.667 1.00 0.00 H new ATOM 123 N LYS A 11 -3.692 -5.727 -7.886 1.00 0.00 N ATOM 124 CA LYS A 11 -2.363 -6.120 -7.433 1.00 0.00 C ATOM 125 C LYS A 11 -1.338 -5.036 -7.751 1.00 0.00 C ATOM 126 O LYS A 11 -1.479 -4.301 -8.729 1.00 0.00 O ATOM 127 CB LYS A 11 -1.947 -7.438 -8.089 1.00 0.00 C ATOM 128 CG LYS A 11 -2.373 -8.668 -7.306 1.00 0.00 C ATOM 129 CD LYS A 11 -3.881 -8.852 -7.333 1.00 0.00 C ATOM 130 CE LYS A 11 -4.266 -10.318 -7.204 1.00 0.00 C ATOM 131 NZ LYS A 11 -4.201 -10.786 -5.792 1.00 0.00 N ATOM 0 H LYS A 11 -3.767 -5.576 -8.892 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.400 -6.255 -6.352 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.377 -7.488 -9.090 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.863 -7.450 -8.206 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.890 -9.551 -7.724 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.035 -8.578 -6.274 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.333 -8.283 -6.520 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.281 -8.450 -8.264 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.275 -10.464 -7.589 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.600 -10.924 -7.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.470 -11.789 -5.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.232 -10.671 -5.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.855 -10.225 -5.210 1.00 0.00 H new ATOM 145 N CYS A 12 -0.305 -4.943 -6.920 1.00 0.00 N ATOM 146 CA CYS A 12 0.745 -3.950 -7.113 1.00 0.00 C ATOM 147 C CYS A 12 1.757 -4.424 -8.152 1.00 0.00 C ATOM 148 O CYS A 12 2.240 -5.556 -8.114 1.00 0.00 O ATOM 149 CB CYS A 12 1.454 -3.664 -5.787 1.00 0.00 C ATOM 150 SG CYS A 12 2.700 -2.338 -5.882 1.00 0.00 S ATOM 0 H CYS A 12 -0.173 -5.544 -6.106 1.00 0.00 H new ATOM 0 HA CYS A 12 0.282 -3.032 -7.475 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.708 -3.395 -5.039 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.937 -4.578 -5.441 1.00 0.00 H new ATOM 0 HG CYS A 12 3.447 -2.367 -4.818 1.00 0.00 H new ATOM 155 N PRO A 13 2.087 -3.538 -9.103 1.00 0.00 N ATOM 156 CA PRO A 13 3.045 -3.841 -10.170 1.00 0.00 C ATOM 157 C PRO A 13 4.473 -3.962 -9.650 1.00 0.00 C ATOM 158 O PRO A 13 5.372 -4.388 -10.374 1.00 0.00 O ATOM 159 CB PRO A 13 2.918 -2.642 -11.113 1.00 0.00 C ATOM 160 CG PRO A 13 2.430 -1.531 -10.248 1.00 0.00 C ATOM 161 CD PRO A 13 1.550 -2.171 -9.210 1.00 0.00 C ATOM 0 HA PRO A 13 2.835 -4.799 -10.646 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.876 -2.396 -11.572 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.220 -2.848 -11.924 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.263 -1.004 -9.782 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.875 -0.797 -10.832 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.603 -1.643 -8.258 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.504 -2.173 -9.516 1.00 0.00 H new ATOM 169 N GLN A 14 4.673 -3.584 -8.391 1.00 0.00 N ATOM 170 CA GLN A 14 5.993 -3.650 -7.775 1.00 0.00 C ATOM 171 C GLN A 14 6.091 -4.837 -6.823 1.00 0.00 C ATOM 172 O GLN A 14 6.841 -5.783 -7.066 1.00 0.00 O ATOM 173 CB GLN A 14 6.294 -2.352 -7.024 1.00 0.00 C ATOM 174 CG GLN A 14 6.163 -1.106 -7.886 1.00 0.00 C ATOM 175 CD GLN A 14 7.440 -0.776 -8.632 1.00 0.00 C ATOM 176 OE1 GLN A 14 8.172 -1.669 -9.061 1.00 0.00 O ATOM 177 NE2 GLN A 14 7.716 0.514 -8.791 1.00 0.00 N ATOM 0 H GLN A 14 3.939 -3.229 -7.779 1.00 0.00 H new ATOM 0 HA GLN A 14 6.730 -3.782 -8.567 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.617 -2.268 -6.174 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.306 -2.401 -6.622 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.354 -1.248 -8.603 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.886 -0.261 -7.256 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.082 1.221 -8.419 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.562 0.797 -9.285 1.00 0.00 H new ATOM 186 N CYS A 15 5.328 -4.781 -5.736 1.00 0.00 N ATOM 187 CA CYS A 15 5.328 -5.851 -4.745 1.00 0.00 C ATOM 188 C CYS A 15 4.067 -6.702 -4.864 1.00 0.00 C ATOM 189 O CYS A 15 3.223 -6.463 -5.727 1.00 0.00 O ATOM 190 CB CYS A 15 5.432 -5.267 -3.334 1.00 0.00 C ATOM 191 SG CYS A 15 3.912 -4.445 -2.756 1.00 0.00 S ATOM 0 H CYS A 15 4.702 -4.006 -5.519 1.00 0.00 H new ATOM 0 HA CYS A 15 6.193 -6.487 -4.932 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.686 -6.067 -2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.252 -4.550 -3.309 1.00 0.00 H new ATOM 0 HG CYS A 15 3.726 -4.712 -1.497 1.00 0.00 H new ATOM 196 N SER A 16 3.948 -7.697 -3.991 1.00 0.00 N ATOM 197 CA SER A 16 2.793 -8.587 -3.999 1.00 0.00 C ATOM 198 C SER A 16 1.638 -7.986 -3.204 1.00 0.00 C ATOM 199 O SER A 16 0.855 -8.706 -2.583 1.00 0.00 O ATOM 200 CB SER A 16 3.170 -9.952 -3.420 1.00 0.00 C ATOM 201 OG SER A 16 3.679 -9.825 -2.104 1.00 0.00 O ATOM 0 H SER A 16 4.637 -7.907 -3.269 1.00 0.00 H new ATOM 0 HA SER A 16 2.472 -8.715 -5.033 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.295 -10.602 -3.414 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.916 -10.427 -4.057 1.00 0.00 H new ATOM 0 HG SER A 16 3.911 -10.711 -1.756 1.00 0.00 H new ATOM 207 N TYR A 17 1.539 -6.662 -3.227 1.00 0.00 N ATOM 208 CA TYR A 17 0.482 -5.962 -2.506 1.00 0.00 C ATOM 209 C TYR A 17 -0.831 -6.010 -3.282 1.00 0.00 C ATOM 210 O TYR A 17 -0.903 -5.570 -4.429 1.00 0.00 O ATOM 211 CB TYR A 17 0.884 -4.508 -2.253 1.00 0.00 C ATOM 212 CG TYR A 17 -0.262 -3.632 -1.801 1.00 0.00 C ATOM 213 CD1 TYR A 17 -1.225 -3.195 -2.702 1.00 0.00 C ATOM 214 CD2 TYR A 17 -0.382 -3.241 -0.473 1.00 0.00 C ATOM 215 CE1 TYR A 17 -2.274 -2.394 -2.294 1.00 0.00 C ATOM 216 CE2 TYR A 17 -1.428 -2.442 -0.056 1.00 0.00 C ATOM 217 CZ TYR A 17 -2.372 -2.021 -0.969 1.00 0.00 C ATOM 218 OH TYR A 17 -3.415 -1.223 -0.558 1.00 0.00 O ATOM 0 H TYR A 17 2.178 -6.052 -3.737 1.00 0.00 H new ATOM 0 HA TYR A 17 0.337 -6.464 -1.549 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.669 -4.483 -1.497 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.309 -4.093 -3.167 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.152 -3.487 -3.739 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.355 -3.568 0.245 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.013 -2.062 -3.008 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.507 -2.148 0.980 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.338 -1.053 0.404 1.00 0.00 H new ATOM 228 N ALA A 18 -1.867 -6.549 -2.647 1.00 0.00 N ATOM 229 CA ALA A 18 -3.178 -6.653 -3.275 1.00 0.00 C ATOM 230 C ALA A 18 -4.253 -6.001 -2.413 1.00 0.00 C ATOM 231 O ALA A 18 -4.257 -6.149 -1.191 1.00 0.00 O ATOM 232 CB ALA A 18 -3.522 -8.111 -3.539 1.00 0.00 C ATOM 0 H ALA A 18 -1.823 -6.920 -1.698 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.141 -6.122 -4.226 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.504 -8.174 -4.008 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.774 -8.547 -4.202 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.535 -8.658 -2.596 1.00 0.00 H new ATOM 238 N SER A 19 -5.164 -5.278 -3.056 1.00 0.00 N ATOM 239 CA SER A 19 -6.243 -4.599 -2.347 1.00 0.00 C ATOM 240 C SER A 19 -7.566 -4.759 -3.089 1.00 0.00 C ATOM 241 O SER A 19 -7.592 -4.897 -4.312 1.00 0.00 O ATOM 242 CB SER A 19 -5.915 -3.114 -2.179 1.00 0.00 C ATOM 243 OG SER A 19 -7.046 -2.392 -1.723 1.00 0.00 O ATOM 0 H SER A 19 -5.177 -5.147 -4.067 1.00 0.00 H new ATOM 0 HA SER A 19 -6.342 -5.056 -1.362 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.095 -2.997 -1.471 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.576 -2.703 -3.130 1.00 0.00 H new ATOM 0 HG SER A 19 -6.840 -1.971 -0.862 1.00 0.00 H new ATOM 249 N ALA A 20 -8.663 -4.740 -2.340 1.00 0.00 N ATOM 250 CA ALA A 20 -9.991 -4.881 -2.925 1.00 0.00 C ATOM 251 C ALA A 20 -10.429 -3.589 -3.608 1.00 0.00 C ATOM 252 O ALA A 20 -11.200 -3.615 -4.569 1.00 0.00 O ATOM 253 CB ALA A 20 -10.998 -5.284 -1.859 1.00 0.00 C ATOM 0 H ALA A 20 -8.659 -4.628 -1.326 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.947 -5.665 -3.681 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.985 -5.385 -2.311 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.701 -6.236 -1.419 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -11.031 -4.520 -1.082 1.00 0.00 H new ATOM 259 N ILE A 21 -9.934 -2.463 -3.107 1.00 0.00 N ATOM 260 CA ILE A 21 -10.275 -1.162 -3.669 1.00 0.00 C ATOM 261 C ILE A 21 -9.118 -0.595 -4.484 1.00 0.00 C ATOM 262 O ILE A 21 -7.959 -0.671 -4.074 1.00 0.00 O ATOM 263 CB ILE A 21 -10.655 -0.155 -2.568 1.00 0.00 C ATOM 264 CG1 ILE A 21 -11.843 -0.677 -1.757 1.00 0.00 C ATOM 265 CG2 ILE A 21 -10.979 1.200 -3.179 1.00 0.00 C ATOM 266 CD1 ILE A 21 -11.911 -0.113 -0.355 1.00 0.00 C ATOM 0 H ILE A 21 -9.295 -2.425 -2.313 1.00 0.00 H new ATOM 0 HA ILE A 21 -11.135 -1.316 -4.321 1.00 0.00 H new ATOM 0 HB ILE A 21 -9.805 -0.035 -1.896 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -12.766 -0.434 -2.283 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -11.785 -1.764 -1.700 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -11.246 1.901 -2.388 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -10.108 1.574 -3.717 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -11.816 1.097 -3.870 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -12.777 -0.526 0.162 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -11.004 -0.378 0.188 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -12.001 0.972 -0.403 1.00 0.00 H new ATOM 278 N LYS A 22 -9.439 -0.025 -5.640 1.00 0.00 N ATOM 279 CA LYS A 22 -8.427 0.559 -6.513 1.00 0.00 C ATOM 280 C LYS A 22 -7.728 1.729 -5.829 1.00 0.00 C ATOM 281 O LYS A 22 -6.512 1.713 -5.640 1.00 0.00 O ATOM 282 CB LYS A 22 -9.064 1.027 -7.824 1.00 0.00 C ATOM 283 CG LYS A 22 -8.104 1.775 -8.733 1.00 0.00 C ATOM 284 CD LYS A 22 -8.461 1.585 -10.198 1.00 0.00 C ATOM 285 CE LYS A 22 -7.756 0.375 -10.791 1.00 0.00 C ATOM 286 NZ LYS A 22 -6.427 0.732 -11.360 1.00 0.00 N ATOM 0 H LYS A 22 -10.393 0.045 -5.995 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.684 -0.208 -6.731 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.456 0.161 -8.357 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.913 1.672 -7.596 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.122 2.837 -8.488 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.087 1.425 -8.557 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.540 1.464 -10.298 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.187 2.478 -10.759 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.629 -0.385 -10.020 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.379 -0.063 -11.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.978 -0.119 -11.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.550 1.439 -12.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.823 1.126 -10.611 1.00 0.00 H new ATOM 300 N ALA A 23 -8.504 2.742 -5.458 1.00 0.00 N ATOM 301 CA ALA A 23 -7.959 3.918 -4.791 1.00 0.00 C ATOM 302 C ALA A 23 -6.906 3.525 -3.760 1.00 0.00 C ATOM 303 O ALA A 23 -5.872 4.179 -3.636 1.00 0.00 O ATOM 304 CB ALA A 23 -9.075 4.715 -4.132 1.00 0.00 C ATOM 0 H ALA A 23 -9.512 2.772 -5.608 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.477 4.542 -5.544 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.654 5.590 -3.638 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.790 5.035 -4.890 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.582 4.091 -3.396 1.00 0.00 H new ATOM 310 N ASN A 24 -7.179 2.455 -3.021 1.00 0.00 N ATOM 311 CA ASN A 24 -6.255 1.976 -1.999 1.00 0.00 C ATOM 312 C ASN A 24 -4.874 1.715 -2.593 1.00 0.00 C ATOM 313 O ASN A 24 -3.859 2.147 -2.046 1.00 0.00 O ATOM 314 CB ASN A 24 -6.794 0.699 -1.352 1.00 0.00 C ATOM 315 CG ASN A 24 -7.859 0.984 -0.310 1.00 0.00 C ATOM 316 OD1 ASN A 24 -8.922 1.520 -0.624 1.00 0.00 O ATOM 317 ND2 ASN A 24 -7.578 0.625 0.937 1.00 0.00 N ATOM 0 H ASN A 24 -8.032 1.903 -3.110 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.163 2.750 -1.237 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.209 0.051 -2.124 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.971 0.155 -0.888 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -8.256 0.791 1.681 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.684 0.183 1.151 1.00 0.00 H new ATOM 324 N LEU A 25 -4.844 1.006 -3.716 1.00 0.00 N ATOM 325 CA LEU A 25 -3.588 0.687 -4.386 1.00 0.00 C ATOM 326 C LEU A 25 -2.879 1.957 -4.846 1.00 0.00 C ATOM 327 O LEU A 25 -1.664 2.087 -4.702 1.00 0.00 O ATOM 328 CB LEU A 25 -3.845 -0.230 -5.583 1.00 0.00 C ATOM 329 CG LEU A 25 -2.656 -0.464 -6.516 1.00 0.00 C ATOM 330 CD1 LEU A 25 -1.446 -0.944 -5.729 1.00 0.00 C ATOM 331 CD2 LEU A 25 -3.019 -1.467 -7.602 1.00 0.00 C ATOM 0 H LEU A 25 -5.675 0.641 -4.182 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.944 0.172 -3.673 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.184 -1.196 -5.209 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.663 0.190 -6.168 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.402 0.483 -6.993 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.610 -1.105 -6.410 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.172 -0.192 -4.989 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.688 -1.879 -5.224 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.161 -1.621 -8.256 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.300 -2.415 -7.143 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.856 -1.084 -8.186 1.00 0.00 H new ATOM 343 N ASN A 26 -3.646 2.890 -5.398 1.00 0.00 N ATOM 344 CA ASN A 26 -3.091 4.151 -5.878 1.00 0.00 C ATOM 345 C ASN A 26 -2.185 4.782 -4.825 1.00 0.00 C ATOM 346 O ASN A 26 -1.041 5.139 -5.109 1.00 0.00 O ATOM 347 CB ASN A 26 -4.216 5.121 -6.245 1.00 0.00 C ATOM 348 CG ASN A 26 -4.650 4.982 -7.692 1.00 0.00 C ATOM 349 OD1 ASN A 26 -3.818 4.869 -8.592 1.00 0.00 O ATOM 350 ND2 ASN A 26 -5.958 4.991 -7.921 1.00 0.00 N ATOM 0 H ASN A 26 -4.654 2.798 -5.524 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.496 3.942 -6.767 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.072 4.944 -5.593 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.884 6.143 -6.065 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.309 4.902 -8.874 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.611 5.087 -7.144 1.00 0.00 H new ATOM 357 N VAL A 27 -2.703 4.916 -3.609 1.00 0.00 N ATOM 358 CA VAL A 27 -1.941 5.501 -2.513 1.00 0.00 C ATOM 359 C VAL A 27 -0.738 4.635 -2.156 1.00 0.00 C ATOM 360 O VAL A 27 0.334 5.147 -1.829 1.00 0.00 O ATOM 361 CB VAL A 27 -2.815 5.689 -1.258 1.00 0.00 C ATOM 362 CG1 VAL A 27 -1.984 6.229 -0.104 1.00 0.00 C ATOM 363 CG2 VAL A 27 -3.987 6.610 -1.559 1.00 0.00 C ATOM 0 H VAL A 27 -3.648 4.627 -3.358 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.594 6.476 -2.854 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.212 4.717 -0.964 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.618 6.355 0.773 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.182 5.528 0.126 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.556 7.192 -0.383 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.594 6.732 -0.662 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.613 7.583 -1.879 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.596 6.177 -2.353 1.00 0.00 H new ATOM 373 N HIS A 28 -0.922 3.321 -2.221 1.00 0.00 N ATOM 374 CA HIS A 28 0.149 2.382 -1.905 1.00 0.00 C ATOM 375 C HIS A 28 1.384 2.661 -2.757 1.00 0.00 C ATOM 376 O HIS A 28 2.515 2.581 -2.276 1.00 0.00 O ATOM 377 CB HIS A 28 -0.322 0.945 -2.125 1.00 0.00 C ATOM 378 CG HIS A 28 0.771 -0.071 -1.995 1.00 0.00 C ATOM 379 ND1 HIS A 28 1.221 -0.540 -0.779 1.00 0.00 N ATOM 380 CD2 HIS A 28 1.504 -0.709 -2.937 1.00 0.00 C ATOM 381 CE1 HIS A 28 2.185 -1.422 -0.979 1.00 0.00 C ATOM 382 NE2 HIS A 28 2.375 -1.542 -2.280 1.00 0.00 N ATOM 0 H HIS A 28 -1.802 2.882 -2.490 1.00 0.00 H new ATOM 0 HA HIS A 28 0.415 2.512 -0.856 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.108 0.715 -1.406 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.765 0.865 -3.118 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.419 -0.586 -4.007 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.725 -1.954 -0.210 1.00 0.00 H new ATOM 0 HE2 HIS A 28 3.058 -2.155 -2.725 1.00 0.00 H new ATOM 390 N LEU A 29 1.160 2.988 -4.025 1.00 0.00 N ATOM 391 CA LEU A 29 2.255 3.278 -4.945 1.00 0.00 C ATOM 392 C LEU A 29 2.953 4.580 -4.567 1.00 0.00 C ATOM 393 O LEU A 29 4.180 4.672 -4.606 1.00 0.00 O ATOM 394 CB LEU A 29 1.731 3.364 -6.380 1.00 0.00 C ATOM 395 CG LEU A 29 1.116 2.085 -6.948 1.00 0.00 C ATOM 396 CD1 LEU A 29 0.023 2.418 -7.951 1.00 0.00 C ATOM 397 CD2 LEU A 29 2.188 1.218 -7.593 1.00 0.00 C ATOM 0 H LEU A 29 0.231 3.059 -4.440 1.00 0.00 H new ATOM 0 HA LEU A 29 2.980 2.467 -4.877 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.982 4.155 -6.425 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.553 3.667 -7.028 1.00 0.00 H new ATOM 0 HG LEU A 29 0.669 1.524 -6.127 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.403 1.495 -8.345 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.758 2.997 -7.459 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.446 3.001 -8.770 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.732 0.312 -7.992 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.665 1.771 -8.402 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.936 0.950 -6.847 1.00 0.00 H new ATOM 409 N ARG A 30 2.163 5.584 -4.200 1.00 0.00 N ATOM 410 CA ARG A 30 2.706 6.881 -3.814 1.00 0.00 C ATOM 411 C ARG A 30 3.969 6.714 -2.975 1.00 0.00 C ATOM 412 O ARG A 30 4.821 7.602 -2.932 1.00 0.00 O ATOM 413 CB ARG A 30 1.663 7.681 -3.031 1.00 0.00 C ATOM 414 CG ARG A 30 0.459 8.091 -3.863 1.00 0.00 C ATOM 415 CD ARG A 30 -0.618 8.736 -3.005 1.00 0.00 C ATOM 416 NE ARG A 30 -1.948 8.585 -3.590 1.00 0.00 N ATOM 417 CZ ARG A 30 -2.985 9.348 -3.263 1.00 0.00 C ATOM 418 NH1 ARG A 30 -2.847 10.310 -2.362 1.00 0.00 N ATOM 419 NH2 ARG A 30 -4.164 9.149 -3.839 1.00 0.00 N ATOM 0 H ARG A 30 1.145 5.524 -4.162 1.00 0.00 H new ATOM 0 HA ARG A 30 2.964 7.424 -4.723 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.323 7.086 -2.183 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.134 8.576 -2.624 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.773 8.788 -4.640 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.049 7.216 -4.367 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.606 8.288 -2.011 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.395 9.796 -2.880 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.088 7.854 -4.287 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.942 10.466 -1.917 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.645 10.894 -2.113 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.274 8.410 -4.533 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.960 9.735 -3.587 1.00 0.00 H new ATOM 433 N LYS A 31 4.084 5.570 -2.309 1.00 0.00 N ATOM 434 CA LYS A 31 5.243 5.285 -1.472 1.00 0.00 C ATOM 435 C LYS A 31 6.324 4.561 -2.267 1.00 0.00 C ATOM 436 O LYS A 31 7.517 4.792 -2.066 1.00 0.00 O ATOM 437 CB LYS A 31 4.830 4.439 -0.265 1.00 0.00 C ATOM 438 CG LYS A 31 3.709 5.054 0.554 1.00 0.00 C ATOM 439 CD LYS A 31 2.855 3.988 1.220 1.00 0.00 C ATOM 440 CE LYS A 31 3.387 3.629 2.599 1.00 0.00 C ATOM 441 NZ LYS A 31 2.951 2.271 3.026 1.00 0.00 N ATOM 0 H LYS A 31 3.388 4.825 -2.333 1.00 0.00 H new ATOM 0 HA LYS A 31 5.649 6.234 -1.122 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.517 3.454 -0.612 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.698 4.289 0.377 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.131 5.711 1.315 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.084 5.672 -0.090 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.828 4.344 1.306 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.831 3.096 0.594 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.476 3.675 2.591 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.042 4.366 3.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.334 2.064 3.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.912 2.234 3.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.302 1.565 2.348 1.00 0.00 H new ATOM 455 N HIS A 32 5.900 3.684 -3.172 1.00 0.00 N ATOM 456 CA HIS A 32 6.833 2.928 -4.000 1.00 0.00 C ATOM 457 C HIS A 32 7.682 3.864 -4.855 1.00 0.00 C ATOM 458 O HIS A 32 8.888 3.666 -5.001 1.00 0.00 O ATOM 459 CB HIS A 32 6.074 1.948 -4.895 1.00 0.00 C ATOM 460 CG HIS A 32 5.870 0.601 -4.271 1.00 0.00 C ATOM 461 ND1 HIS A 32 6.898 -0.137 -3.723 1.00 0.00 N ATOM 462 CD2 HIS A 32 4.749 -0.139 -4.109 1.00 0.00 C ATOM 463 CE1 HIS A 32 6.418 -1.274 -3.253 1.00 0.00 C ATOM 464 NE2 HIS A 32 5.116 -1.299 -3.473 1.00 0.00 N ATOM 0 H HIS A 32 4.917 3.480 -3.350 1.00 0.00 H new ATOM 0 HA HIS A 32 7.495 2.368 -3.340 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.102 2.374 -5.145 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.619 1.827 -5.831 1.00 0.00 H new ATOM 0 HD1 HIS A 32 7.876 0.150 -3.686 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.751 0.132 -4.422 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.992 -2.051 -2.771 1.00 0.00 H new ATOM 472 N THR A 33 7.043 4.884 -5.421 1.00 0.00 N ATOM 473 CA THR A 33 7.739 5.848 -6.263 1.00 0.00 C ATOM 474 C THR A 33 8.338 6.975 -5.429 1.00 0.00 C ATOM 475 O THR A 33 8.301 8.140 -5.824 1.00 0.00 O ATOM 476 CB THR A 33 6.796 6.453 -7.321 1.00 0.00 C ATOM 477 OG1 THR A 33 7.533 7.307 -8.203 1.00 0.00 O ATOM 478 CG2 THR A 33 5.677 7.243 -6.660 1.00 0.00 C ATOM 0 H THR A 33 6.045 5.063 -5.311 1.00 0.00 H new ATOM 0 HA THR A 33 8.540 5.307 -6.767 1.00 0.00 H new ATOM 0 HB THR A 33 6.354 5.636 -7.892 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.995 7.996 -7.681 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.024 7.660 -7.427 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.100 6.584 -6.012 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.104 8.052 -6.067 1.00 0.00 H new