USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 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 25 ASN : amide:sc= 0.362 K(o=0.64,f=-0.16) USER MOD Set 1.2: A 29 HIS : no HE2:sc= 0.273 K(o=0.64,f=-0.17) USER MOD Set 2.1: A 15 CYS SG : rot -100:sc= 0.863 USER MOD Set 2.2: A 18 CYS SG : rot -67:sc= -2.71! USER MOD Set 2.3: A 31 HIS : no HD1:sc= -0.75 K(o=-6.3,f=-11!) USER MOD Set 2.4: A 35 HIS :FLIP no HD1:sc= -3.71 F(o=-8!,f=-6.3) USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0139) USER MOD Single : A 14 GLN : amide:sc= 1.14 K(o=1.1,f=-0.042) USER MOD Single : A 20 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0306) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0106 K(o=-0.011,f=-0.55) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.748 K(o=-0.75,f=-1.3) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.043) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -9.110 -3.707 3.400 1.00 0.00 N ATOM 100 CA LYS A 11 -9.348 -2.270 3.459 1.00 0.00 C ATOM 101 C LYS A 11 -8.977 -1.601 2.139 1.00 0.00 C ATOM 102 O LYS A 11 -8.018 -1.986 1.469 1.00 0.00 O ATOM 103 CB LYS A 11 -8.545 -1.646 4.602 1.00 0.00 C ATOM 104 CG LYS A 11 -8.952 -2.148 5.977 1.00 0.00 C ATOM 105 CD LYS A 11 -8.626 -1.134 7.060 1.00 0.00 C ATOM 106 CE LYS A 11 -8.814 -1.723 8.450 1.00 0.00 C ATOM 107 NZ LYS A 11 -10.236 -1.663 8.890 1.00 0.00 N ATOM 0 HA LYS A 11 -10.411 -2.111 3.640 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.486 -1.855 4.447 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.665 -0.563 4.570 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.021 -2.360 5.986 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.439 -3.086 6.189 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.597 -0.794 6.944 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.266 -0.259 6.945 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.476 -2.759 8.454 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.190 -1.181 9.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.301 -1.930 9.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.597 -0.696 8.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.804 -2.321 8.319 1.00 0.00 H new ATOM 121 N PRO A 12 -9.751 -0.576 1.755 1.00 0.00 N ATOM 122 CA PRO A 12 -9.522 0.169 0.514 1.00 0.00 C ATOM 123 C PRO A 12 -8.257 1.018 0.573 1.00 0.00 C ATOM 124 O PRO A 12 -7.449 1.012 -0.356 1.00 0.00 O ATOM 125 CB PRO A 12 -10.760 1.061 0.400 1.00 0.00 C ATOM 126 CG PRO A 12 -11.238 1.225 1.802 1.00 0.00 C ATOM 127 CD PRO A 12 -10.911 -0.064 2.505 1.00 0.00 C ATOM 0 HA PRO A 12 -9.379 -0.495 -0.339 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.515 2.023 -0.050 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.523 0.601 -0.227 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.746 2.069 2.286 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.310 1.423 1.828 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.670 0.101 3.555 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.748 -0.761 2.476 1.00 0.00 H new ATOM 135 N PHE A 13 -8.091 1.749 1.671 1.00 0.00 N ATOM 136 CA PHE A 13 -6.924 2.604 1.851 1.00 0.00 C ATOM 137 C PHE A 13 -5.734 1.800 2.366 1.00 0.00 C ATOM 138 O PHE A 13 -5.787 1.222 3.451 1.00 0.00 O ATOM 139 CB PHE A 13 -7.245 3.742 2.822 1.00 0.00 C ATOM 140 CG PHE A 13 -8.475 4.519 2.451 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.426 5.488 1.462 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.681 4.280 3.090 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.557 6.205 1.117 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.815 4.993 2.750 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.753 5.957 1.763 1.00 0.00 C ATOM 0 H PHE A 13 -8.750 1.766 2.449 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.661 3.026 0.881 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.374 3.329 3.823 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.395 4.423 2.865 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.493 5.686 0.954 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.735 3.528 3.863 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.506 6.957 0.344 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.749 4.797 3.256 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.638 6.516 1.497 1.00 0.00 H new ATOM 155 N GLN A 14 -4.663 1.769 1.580 1.00 0.00 N ATOM 156 CA GLN A 14 -3.461 1.035 1.956 1.00 0.00 C ATOM 157 C GLN A 14 -2.206 1.791 1.530 1.00 0.00 C ATOM 158 O GLN A 14 -2.168 2.399 0.460 1.00 0.00 O ATOM 159 CB GLN A 14 -3.470 -0.358 1.325 1.00 0.00 C ATOM 160 CG GLN A 14 -4.561 -1.266 1.871 1.00 0.00 C ATOM 161 CD GLN A 14 -4.180 -2.732 1.819 1.00 0.00 C ATOM 162 OE1 GLN A 14 -4.727 -3.500 1.026 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.238 -3.129 2.667 1.00 0.00 N ATOM 0 H GLN A 14 -4.603 2.244 0.679 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.452 0.934 3.041 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.597 -0.259 0.247 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.501 -0.829 1.490 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.778 -0.987 2.902 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.476 -1.112 1.300 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.812 -2.458 3.306 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.941 -4.105 2.679 1.00 0.00 H new ATOM 172 N CYS A 15 -1.181 1.749 2.375 1.00 0.00 N ATOM 173 CA CYS A 15 0.075 2.430 2.087 1.00 0.00 C ATOM 174 C CYS A 15 0.647 1.974 0.747 1.00 0.00 C ATOM 175 O CYS A 15 0.056 1.141 0.061 1.00 0.00 O ATOM 176 CB CYS A 15 1.089 2.167 3.202 1.00 0.00 C ATOM 177 SG CYS A 15 2.289 3.515 3.450 1.00 0.00 S ATOM 0 H CYS A 15 -1.196 1.250 3.265 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.125 3.500 2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.551 1.998 4.135 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.632 1.249 2.976 1.00 0.00 H new ATOM 0 HG CYS A 15 3.414 3.205 2.878 1.00 0.00 H new ATOM 182 N GLU A 16 1.799 2.528 0.383 1.00 0.00 N ATOM 183 CA GLU A 16 2.450 2.178 -0.874 1.00 0.00 C ATOM 184 C GLU A 16 3.805 1.523 -0.622 1.00 0.00 C ATOM 185 O GLU A 16 4.246 0.671 -1.393 1.00 0.00 O ATOM 186 CB GLU A 16 2.627 3.423 -1.746 1.00 0.00 C ATOM 187 CG GLU A 16 2.594 3.133 -3.237 1.00 0.00 C ATOM 188 CD GLU A 16 3.958 2.771 -3.791 1.00 0.00 C ATOM 189 OE1 GLU A 16 4.382 1.610 -3.615 1.00 0.00 O ATOM 190 OE2 GLU A 16 4.601 3.650 -4.402 1.00 0.00 O ATOM 0 H GLU A 16 2.300 3.220 0.940 1.00 0.00 H new ATOM 0 HA GLU A 16 1.813 1.464 -1.397 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.840 4.139 -1.506 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.576 3.898 -1.498 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.899 2.315 -3.429 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.212 4.007 -3.765 1.00 0.00 H new ATOM 197 N GLU A 17 4.459 1.928 0.462 1.00 0.00 N ATOM 198 CA GLU A 17 5.764 1.381 0.814 1.00 0.00 C ATOM 199 C GLU A 17 5.620 0.208 1.780 1.00 0.00 C ATOM 200 O GLU A 17 6.463 -0.688 1.816 1.00 0.00 O ATOM 201 CB GLU A 17 6.644 2.465 1.439 1.00 0.00 C ATOM 202 CG GLU A 17 6.487 3.828 0.786 1.00 0.00 C ATOM 203 CD GLU A 17 5.402 4.665 1.435 1.00 0.00 C ATOM 204 OE1 GLU A 17 5.266 4.603 2.675 1.00 0.00 O ATOM 205 OE2 GLU A 17 4.688 5.382 0.703 1.00 0.00 O ATOM 0 H GLU A 17 4.107 2.632 1.111 1.00 0.00 H new ATOM 0 HA GLU A 17 6.237 1.021 -0.100 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.404 2.550 2.499 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.688 2.157 1.372 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.435 4.364 0.840 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.255 3.696 -0.271 1.00 0.00 H new ATOM 212 N CYS A 18 4.545 0.222 2.561 1.00 0.00 N ATOM 213 CA CYS A 18 4.289 -0.838 3.528 1.00 0.00 C ATOM 214 C CYS A 18 2.888 -1.415 3.345 1.00 0.00 C ATOM 215 O CYS A 18 2.463 -2.292 4.096 1.00 0.00 O ATOM 216 CB CYS A 18 4.450 -0.307 4.954 1.00 0.00 C ATOM 217 SG CYS A 18 3.027 0.659 5.553 1.00 0.00 S ATOM 0 H CYS A 18 3.837 0.956 2.543 1.00 0.00 H new ATOM 0 HA CYS A 18 5.016 -1.632 3.359 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.613 -1.148 5.627 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.343 0.316 5.000 1.00 0.00 H new ATOM 0 HG CYS A 18 2.935 1.764 4.874 1.00 0.00 H new ATOM 222 N GLY A 19 2.175 -0.916 2.339 1.00 0.00 N ATOM 223 CA GLY A 19 0.831 -1.393 2.074 1.00 0.00 C ATOM 224 C GLY A 19 0.085 -1.759 3.342 1.00 0.00 C ATOM 225 O GLY A 19 -0.298 -2.914 3.536 1.00 0.00 O ATOM 0 H GLY A 19 2.505 -0.190 1.703 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.275 -0.624 1.538 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.880 -2.264 1.421 1.00 0.00 H new ATOM 229 N LYS A 20 -0.121 -0.775 4.211 1.00 0.00 N ATOM 230 CA LYS A 20 -0.825 -0.998 5.468 1.00 0.00 C ATOM 231 C LYS A 20 -2.336 -0.964 5.259 1.00 0.00 C ATOM 232 O LYS A 20 -2.813 -0.858 4.129 1.00 0.00 O ATOM 233 CB LYS A 20 -0.419 0.058 6.498 1.00 0.00 C ATOM 234 CG LYS A 20 0.778 -0.345 7.342 1.00 0.00 C ATOM 235 CD LYS A 20 0.351 -1.084 8.599 1.00 0.00 C ATOM 236 CE LYS A 20 1.547 -1.441 9.469 1.00 0.00 C ATOM 237 NZ LYS A 20 2.133 -0.241 10.127 1.00 0.00 N ATOM 0 H LYS A 20 0.190 0.186 4.067 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.549 -1.985 5.840 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.191 0.990 5.980 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.266 0.257 7.155 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.442 -0.979 6.754 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.346 0.544 7.617 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.343 -0.465 9.168 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.184 -1.993 8.324 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.241 -2.159 10.230 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.307 -1.928 8.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.867 -0.538 10.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.555 0.379 9.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.387 0.276 10.634 1.00 0.00 H new ATOM 251 N ARG A 21 -3.083 -1.053 6.354 1.00 0.00 N ATOM 252 CA ARG A 21 -4.539 -1.032 6.290 1.00 0.00 C ATOM 253 C ARG A 21 -5.108 0.041 7.214 1.00 0.00 C ATOM 254 O ARG A 21 -4.698 0.163 8.368 1.00 0.00 O ATOM 255 CB ARG A 21 -5.107 -2.401 6.670 1.00 0.00 C ATOM 256 CG ARG A 21 -4.685 -3.517 5.730 1.00 0.00 C ATOM 257 CD ARG A 21 -4.607 -4.854 6.451 1.00 0.00 C ATOM 258 NE ARG A 21 -5.922 -5.322 6.880 1.00 0.00 N ATOM 259 CZ ARG A 21 -6.750 -6.003 6.096 1.00 0.00 C ATOM 260 NH1 ARG A 21 -6.402 -6.294 4.851 1.00 0.00 N ATOM 261 NH2 ARG A 21 -7.931 -6.395 6.559 1.00 0.00 N ATOM 0 H ARG A 21 -2.704 -1.140 7.297 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.830 -0.797 5.266 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.787 -2.649 7.682 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.195 -2.342 6.685 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.395 -3.588 4.906 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.714 -3.280 5.295 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.156 -5.596 5.792 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.955 -4.760 7.319 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.221 -5.115 7.833 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.495 -5.995 4.492 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.041 -6.817 4.252 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.202 -6.173 7.517 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.567 -6.918 5.957 1.00 0.00 H new ATOM 275 N PHE A 22 -6.055 0.817 6.697 1.00 0.00 N ATOM 276 CA PHE A 22 -6.680 1.881 7.475 1.00 0.00 C ATOM 277 C PHE A 22 -8.124 2.101 7.033 1.00 0.00 C ATOM 278 O PHE A 22 -8.433 2.072 5.841 1.00 0.00 O ATOM 279 CB PHE A 22 -5.887 3.181 7.330 1.00 0.00 C ATOM 280 CG PHE A 22 -4.401 2.992 7.440 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.646 2.663 6.326 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.759 3.143 8.659 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.279 2.488 6.425 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.392 2.970 8.764 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.651 2.643 7.646 1.00 0.00 C ATOM 0 H PHE A 22 -6.406 0.729 5.743 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.681 1.579 8.522 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.117 3.632 6.365 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.214 3.884 8.096 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.132 2.542 5.369 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.334 3.399 9.537 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.702 2.230 5.549 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.904 3.090 9.720 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.582 2.509 7.726 1.00 0.00 H new ATOM 295 N THR A 23 -9.007 2.322 8.003 1.00 0.00 N ATOM 296 CA THR A 23 -10.418 2.545 7.716 1.00 0.00 C ATOM 297 C THR A 23 -10.653 3.950 7.172 1.00 0.00 C ATOM 298 O THR A 23 -11.500 4.154 6.303 1.00 0.00 O ATOM 299 CB THR A 23 -11.286 2.342 8.972 1.00 0.00 C ATOM 300 OG1 THR A 23 -12.670 2.494 8.641 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.906 3.336 10.059 1.00 0.00 C ATOM 0 H THR A 23 -8.769 2.351 8.994 1.00 0.00 H new ATOM 0 HA THR A 23 -10.706 1.813 6.962 1.00 0.00 H new ATOM 0 HB THR A 23 -11.112 1.334 9.348 1.00 0.00 H new ATOM 0 HG1 THR A 23 -13.215 2.362 9.445 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.532 3.173 10.936 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.859 3.197 10.330 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.053 4.351 9.691 1.00 0.00 H new ATOM 309 N GLN A 24 -9.897 4.913 7.688 1.00 0.00 N ATOM 310 CA GLN A 24 -10.024 6.299 7.253 1.00 0.00 C ATOM 311 C GLN A 24 -8.807 6.728 6.439 1.00 0.00 C ATOM 312 O GLN A 24 -7.667 6.496 6.840 1.00 0.00 O ATOM 313 CB GLN A 24 -10.195 7.221 8.461 1.00 0.00 C ATOM 314 CG GLN A 24 -10.996 8.478 8.158 1.00 0.00 C ATOM 315 CD GLN A 24 -12.488 8.219 8.102 1.00 0.00 C ATOM 316 OE1 GLN A 24 -13.009 7.741 7.093 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.186 8.533 9.187 1.00 0.00 N ATOM 0 H GLN A 24 -9.190 4.759 8.407 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.907 6.375 6.619 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.688 6.670 9.261 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.211 7.508 8.831 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.790 9.229 8.921 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.667 8.893 7.205 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.714 8.927 10.001 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.194 8.380 9.207 1.00 0.00 H new ATOM 326 N ASN A 25 -9.058 7.354 5.294 1.00 0.00 N ATOM 327 CA ASN A 25 -7.982 7.814 4.423 1.00 0.00 C ATOM 328 C ASN A 25 -6.999 8.693 5.191 1.00 0.00 C ATOM 329 O ASN A 25 -5.792 8.644 4.954 1.00 0.00 O ATOM 330 CB ASN A 25 -8.556 8.589 3.235 1.00 0.00 C ATOM 331 CG ASN A 25 -7.475 9.120 2.314 1.00 0.00 C ATOM 332 OD1 ASN A 25 -6.562 8.391 1.925 1.00 0.00 O ATOM 333 ND2 ASN A 25 -7.572 10.397 1.961 1.00 0.00 N ATOM 0 H ASN A 25 -9.996 7.554 4.948 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.447 6.939 4.053 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.224 7.939 2.670 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.156 9.421 3.603 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.873 10.810 1.344 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.346 10.964 2.307 1.00 0.00 H new ATOM 340 N SER A 26 -7.524 9.495 6.111 1.00 0.00 N ATOM 341 CA SER A 26 -6.694 10.386 6.912 1.00 0.00 C ATOM 342 C SER A 26 -5.588 9.609 7.620 1.00 0.00 C ATOM 343 O SER A 26 -4.413 9.968 7.540 1.00 0.00 O ATOM 344 CB SER A 26 -7.550 11.128 7.941 1.00 0.00 C ATOM 345 OG SER A 26 -6.740 11.852 8.851 1.00 0.00 O ATOM 0 H SER A 26 -8.521 9.546 6.320 1.00 0.00 H new ATOM 0 HA SER A 26 -6.233 11.112 6.242 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.228 11.811 7.430 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.168 10.415 8.487 1.00 0.00 H new ATOM 0 HG SER A 26 -7.310 12.318 9.497 1.00 0.00 H new ATOM 351 N HIS A 27 -5.973 8.543 8.313 1.00 0.00 N ATOM 352 CA HIS A 27 -5.015 7.713 9.035 1.00 0.00 C ATOM 353 C HIS A 27 -3.775 7.450 8.186 1.00 0.00 C ATOM 354 O HIS A 27 -2.646 7.612 8.650 1.00 0.00 O ATOM 355 CB HIS A 27 -5.660 6.388 9.441 1.00 0.00 C ATOM 356 CG HIS A 27 -5.111 5.819 10.713 1.00 0.00 C ATOM 357 ND1 HIS A 27 -5.442 4.565 11.182 1.00 0.00 N ATOM 358 CD2 HIS A 27 -4.249 6.341 11.616 1.00 0.00 C ATOM 359 CE1 HIS A 27 -4.807 4.341 12.318 1.00 0.00 C ATOM 360 NE2 HIS A 27 -4.076 5.403 12.604 1.00 0.00 N ATOM 0 H HIS A 27 -6.942 8.233 8.390 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.711 8.250 9.933 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.734 6.536 9.553 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.519 5.664 8.638 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.784 7.314 11.569 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.874 3.442 12.912 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.480 5.509 13.425 1.00 0.00 H new ATOM 368 N LEU A 28 -3.993 7.043 6.940 1.00 0.00 N ATOM 369 CA LEU A 28 -2.893 6.757 6.025 1.00 0.00 C ATOM 370 C LEU A 28 -2.057 8.007 5.771 1.00 0.00 C ATOM 371 O LEU A 28 -0.872 8.051 6.103 1.00 0.00 O ATOM 372 CB LEU A 28 -3.434 6.213 4.701 1.00 0.00 C ATOM 373 CG LEU A 28 -2.447 6.189 3.533 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.265 5.286 3.852 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.141 5.732 2.259 1.00 0.00 C ATOM 0 H LEU A 28 -4.921 6.904 6.540 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.255 6.004 6.487 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.794 5.198 4.868 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.296 6.813 4.410 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.073 7.201 3.377 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.573 5.281 3.010 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.753 5.657 4.740 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.621 4.272 4.035 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.424 5.721 1.438 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.543 4.729 2.403 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.954 6.418 2.021 1.00 0.00 H new ATOM 387 N HIS A 29 -2.682 9.022 5.184 1.00 0.00 N ATOM 388 CA HIS A 29 -1.996 10.275 4.888 1.00 0.00 C ATOM 389 C HIS A 29 -0.975 10.604 5.973 1.00 0.00 C ATOM 390 O HIS A 29 0.204 10.813 5.687 1.00 0.00 O ATOM 391 CB HIS A 29 -3.005 11.415 4.758 1.00 0.00 C ATOM 392 CG HIS A 29 -3.608 11.528 3.391 1.00 0.00 C ATOM 393 ND1 HIS A 29 -3.302 12.549 2.516 1.00 0.00 N ATOM 394 CD2 HIS A 29 -4.503 10.741 2.751 1.00 0.00 C ATOM 395 CE1 HIS A 29 -3.984 12.385 1.396 1.00 0.00 C ATOM 396 NE2 HIS A 29 -4.720 11.294 1.513 1.00 0.00 N ATOM 0 H HIS A 29 -3.663 9.002 4.904 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.469 10.158 3.941 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.802 11.269 5.487 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.513 12.355 5.008 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -2.651 13.312 2.704 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -4.962 9.844 3.141 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -3.946 13.032 0.532 1.00 0.00 H new ATOM 404 N SER A 30 -1.437 10.650 7.219 1.00 0.00 N ATOM 405 CA SER A 30 -0.565 10.958 8.346 1.00 0.00 C ATOM 406 C SER A 30 0.435 9.831 8.585 1.00 0.00 C ATOM 407 O SER A 30 1.621 10.075 8.808 1.00 0.00 O ATOM 408 CB SER A 30 -1.395 11.195 9.610 1.00 0.00 C ATOM 409 OG SER A 30 -0.583 11.663 10.673 1.00 0.00 O ATOM 0 H SER A 30 -2.410 10.478 7.473 1.00 0.00 H new ATOM 0 HA SER A 30 -0.011 11.866 8.107 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.181 11.921 9.402 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.887 10.268 9.905 1.00 0.00 H new ATOM 0 HG SER A 30 -1.137 11.808 11.468 1.00 0.00 H new ATOM 415 N HIS A 31 -0.053 8.595 8.535 1.00 0.00 N ATOM 416 CA HIS A 31 0.797 7.429 8.745 1.00 0.00 C ATOM 417 C HIS A 31 2.009 7.467 7.820 1.00 0.00 C ATOM 418 O HIS A 31 3.085 6.984 8.172 1.00 0.00 O ATOM 419 CB HIS A 31 0.002 6.144 8.512 1.00 0.00 C ATOM 420 CG HIS A 31 0.856 4.971 8.141 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.468 4.160 9.074 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.198 4.471 6.930 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.150 3.215 8.453 1.00 0.00 C ATOM 424 NE2 HIS A 31 2.002 3.381 7.151 1.00 0.00 N ATOM 0 H HIS A 31 -1.032 8.376 8.351 1.00 0.00 H new ATOM 0 HA HIS A 31 1.149 7.447 9.776 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.558 5.904 9.416 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.728 6.316 7.721 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.894 4.858 5.969 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.730 2.438 8.929 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.418 2.794 6.427 1.00 0.00 H new ATOM 432 N GLN A 32 1.826 8.042 6.636 1.00 0.00 N ATOM 433 CA GLN A 32 2.905 8.141 5.660 1.00 0.00 C ATOM 434 C GLN A 32 4.134 8.804 6.273 1.00 0.00 C ATOM 435 O GLN A 32 5.249 8.649 5.773 1.00 0.00 O ATOM 436 CB GLN A 32 2.442 8.931 4.435 1.00 0.00 C ATOM 437 CG GLN A 32 1.305 8.267 3.676 1.00 0.00 C ATOM 438 CD GLN A 32 1.255 8.680 2.219 1.00 0.00 C ATOM 439 OE1 GLN A 32 1.430 9.854 1.888 1.00 0.00 O ATOM 440 NE2 GLN A 32 1.014 7.717 1.337 1.00 0.00 N ATOM 0 H GLN A 32 0.941 8.446 6.329 1.00 0.00 H new ATOM 0 HA GLN A 32 3.176 7.131 5.351 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.124 9.924 4.753 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.287 9.067 3.760 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.415 7.184 3.739 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.358 8.520 4.154 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.875 6.758 1.655 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.968 7.937 0.342 1.00 0.00 H new ATOM 449 N ARG A 33 3.923 9.543 7.357 1.00 0.00 N ATOM 450 CA ARG A 33 5.014 10.231 8.036 1.00 0.00 C ATOM 451 C ARG A 33 6.028 9.232 8.586 1.00 0.00 C ATOM 452 O ARG A 33 7.201 9.559 8.769 1.00 0.00 O ATOM 453 CB ARG A 33 4.469 11.098 9.173 1.00 0.00 C ATOM 454 CG ARG A 33 4.126 10.312 10.428 1.00 0.00 C ATOM 455 CD ARG A 33 3.825 11.235 11.598 1.00 0.00 C ATOM 456 NE ARG A 33 5.035 11.613 12.323 1.00 0.00 N ATOM 457 CZ ARG A 33 5.104 12.654 13.146 1.00 0.00 C ATOM 458 NH1 ARG A 33 4.038 13.415 13.348 1.00 0.00 N ATOM 459 NH2 ARG A 33 6.242 12.934 13.769 1.00 0.00 N ATOM 0 H ARG A 33 3.007 9.681 7.784 1.00 0.00 H new ATOM 0 HA ARG A 33 5.516 10.870 7.309 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.207 11.861 9.423 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.577 11.619 8.826 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.263 9.674 10.235 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.957 9.655 10.686 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.326 12.133 11.232 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.133 10.741 12.280 1.00 0.00 H new ATOM 0 HE ARG A 33 5.873 11.047 12.190 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.162 13.202 12.871 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.094 14.213 13.980 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.064 12.350 13.616 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.294 13.733 14.401 1.00 0.00 H new ATOM 473 N VAL A 34 5.569 8.013 8.847 1.00 0.00 N ATOM 474 CA VAL A 34 6.435 6.966 9.375 1.00 0.00 C ATOM 475 C VAL A 34 7.547 6.624 8.390 1.00 0.00 C ATOM 476 O VAL A 34 8.531 5.976 8.748 1.00 0.00 O ATOM 477 CB VAL A 34 5.639 5.688 9.698 1.00 0.00 C ATOM 478 CG1 VAL A 34 4.608 5.960 10.783 1.00 0.00 C ATOM 479 CG2 VAL A 34 4.972 5.145 8.442 1.00 0.00 C ATOM 0 H VAL A 34 4.601 7.726 8.701 1.00 0.00 H new ATOM 0 HA VAL A 34 6.874 7.353 10.294 1.00 0.00 H new ATOM 0 HB VAL A 34 6.332 4.934 10.070 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.056 5.045 10.998 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.113 6.300 11.687 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.916 6.730 10.443 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.414 4.242 8.688 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.291 5.894 8.039 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.733 4.910 7.698 1.00 0.00 H new ATOM 489 N HIS A 35 7.384 7.063 7.146 1.00 0.00 N ATOM 490 CA HIS A 35 8.374 6.805 6.107 1.00 0.00 C ATOM 491 C HIS A 35 9.045 8.101 5.661 1.00 0.00 C ATOM 492 O HIS A 35 9.681 8.153 4.608 1.00 0.00 O ATOM 493 CB HIS A 35 7.720 6.117 4.909 1.00 0.00 C ATOM 494 CG HIS A 35 6.857 4.952 5.285 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.511 4.807 5.272 1.00 0.00 N flip ATOM 496 CD2 HIS A 35 7.365 3.754 5.741 1.00 0.00 C flip ATOM 497 CE1 HIS A 35 5.234 3.537 5.714 1.00 0.00 C flip ATOM 498 NE2 HIS A 35 6.370 2.923 5.991 1.00 0.00 N flip ATOM 0 H HIS A 35 6.575 7.599 6.833 1.00 0.00 H new ATOM 0 HA HIS A 35 9.137 6.146 6.523 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.117 6.845 4.367 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.499 5.777 4.226 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.413 3.530 5.873 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.248 3.110 5.818 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.463 1.969 6.339 1.00 0.00 H new