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 140:sc= -0.63 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= -0.458 USER MOD Set 1.3: A 31 HIS :FLIP no HD1:sc= -0.47 F(o=-2.6,f=-1.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.348 K(o=-1.9,f=-2.5) 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 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 153:sc= -0.191 (180deg=-0.663) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.0826 F(o=-2.3!,f=-0.083) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot -87:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 119 N LYS A 11 12.264 -6.032 -1.559 1.00 0.00 N ATOM 120 CA LYS A 11 10.824 -6.238 -1.458 1.00 0.00 C ATOM 121 C LYS A 11 10.173 -6.213 -2.838 1.00 0.00 C ATOM 122 O LYS A 11 10.390 -5.302 -3.637 1.00 0.00 O ATOM 123 CB LYS A 11 10.196 -5.163 -0.567 1.00 0.00 C ATOM 124 CG LYS A 11 10.098 -5.567 0.894 1.00 0.00 C ATOM 125 CD LYS A 11 11.428 -5.398 1.610 1.00 0.00 C ATOM 126 CE LYS A 11 11.239 -5.265 3.113 1.00 0.00 C ATOM 127 NZ LYS A 11 12.412 -4.620 3.764 1.00 0.00 N ATOM 0 HA LYS A 11 10.652 -7.218 -1.012 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.785 -4.249 -0.644 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.198 -4.931 -0.939 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.338 -4.963 1.389 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.775 -6.606 0.964 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.068 -6.254 1.397 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.939 -4.515 1.227 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.343 -4.678 3.316 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.079 -6.252 3.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.244 -4.548 4.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.263 -5.193 3.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.549 -3.668 3.368 1.00 0.00 H new ATOM 141 N PRO A 12 9.354 -7.236 -3.125 1.00 0.00 N ATOM 142 CA PRO A 12 8.653 -7.353 -4.407 1.00 0.00 C ATOM 143 C PRO A 12 7.558 -6.303 -4.567 1.00 0.00 C ATOM 144 O PRO A 12 7.484 -5.621 -5.589 1.00 0.00 O ATOM 145 CB PRO A 12 8.045 -8.756 -4.352 1.00 0.00 C ATOM 146 CG PRO A 12 7.900 -9.050 -2.898 1.00 0.00 C ATOM 147 CD PRO A 12 9.049 -8.357 -2.220 1.00 0.00 C ATOM 0 HA PRO A 12 9.322 -7.197 -5.253 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.082 -8.790 -4.861 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.690 -9.486 -4.841 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.945 -8.685 -2.519 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.927 -10.124 -2.712 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.776 -8.007 -1.225 1.00 0.00 H new ATOM 0 HD3 PRO A 12 9.905 -9.021 -2.101 1.00 0.00 H new ATOM 155 N TYR A 13 6.711 -6.180 -3.551 1.00 0.00 N ATOM 156 CA TYR A 13 5.619 -5.214 -3.581 1.00 0.00 C ATOM 157 C TYR A 13 6.146 -3.790 -3.436 1.00 0.00 C ATOM 158 O TYR A 13 6.885 -3.483 -2.501 1.00 0.00 O ATOM 159 CB TYR A 13 4.615 -5.514 -2.466 1.00 0.00 C ATOM 160 CG TYR A 13 4.020 -6.902 -2.544 1.00 0.00 C ATOM 161 CD1 TYR A 13 2.978 -7.185 -3.418 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.502 -7.932 -1.744 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.431 -8.451 -3.492 1.00 0.00 C ATOM 164 CE2 TYR A 13 3.962 -9.202 -1.813 1.00 0.00 C ATOM 165 CZ TYR A 13 2.927 -9.456 -2.687 1.00 0.00 C ATOM 166 OH TYR A 13 2.386 -10.720 -2.759 1.00 0.00 O ATOM 0 H TYR A 13 6.759 -6.736 -2.697 1.00 0.00 H new ATOM 0 HA TYR A 13 5.118 -5.300 -4.545 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.109 -5.393 -1.502 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.810 -4.780 -2.506 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.589 -6.401 -4.051 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.312 -7.736 -1.057 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.620 -8.653 -4.176 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.349 -9.991 -1.185 1.00 0.00 H new ATOM 0 HH TYR A 13 2.849 -11.310 -2.128 1.00 0.00 H new ATOM 176 N GLU A 14 5.759 -2.925 -4.368 1.00 0.00 N ATOM 177 CA GLU A 14 6.193 -1.533 -4.345 1.00 0.00 C ATOM 178 C GLU A 14 5.004 -0.590 -4.498 1.00 0.00 C ATOM 179 O GLU A 14 4.047 -0.890 -5.213 1.00 0.00 O ATOM 180 CB GLU A 14 7.211 -1.274 -5.458 1.00 0.00 C ATOM 181 CG GLU A 14 8.654 -1.439 -5.013 1.00 0.00 C ATOM 182 CD GLU A 14 9.557 -1.924 -6.131 1.00 0.00 C ATOM 183 OE1 GLU A 14 9.583 -1.273 -7.197 1.00 0.00 O ATOM 184 OE2 GLU A 14 10.238 -2.953 -5.940 1.00 0.00 O ATOM 0 H GLU A 14 5.146 -3.163 -5.148 1.00 0.00 H new ATOM 0 HA GLU A 14 6.664 -1.342 -3.381 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.014 -1.956 -6.285 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.071 -0.263 -5.839 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.026 -0.486 -4.638 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.696 -2.146 -4.184 1.00 0.00 H new ATOM 191 N CYS A 15 5.070 0.552 -3.822 1.00 0.00 N ATOM 192 CA CYS A 15 4.000 1.540 -3.881 1.00 0.00 C ATOM 193 C CYS A 15 4.041 2.308 -5.199 1.00 0.00 C ATOM 194 O CYS A 15 5.030 2.970 -5.514 1.00 0.00 O ATOM 195 CB CYS A 15 4.112 2.515 -2.707 1.00 0.00 C ATOM 196 SG CYS A 15 2.649 3.577 -2.480 1.00 0.00 S ATOM 0 H CYS A 15 5.855 0.816 -3.226 1.00 0.00 H new ATOM 0 HA CYS A 15 3.048 1.012 -3.817 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.281 1.947 -1.792 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.987 3.147 -2.856 1.00 0.00 H new ATOM 0 HG CYS A 15 2.393 3.697 -1.211 1.00 0.00 H new ATOM 201 N SER A 16 2.959 2.215 -5.965 1.00 0.00 N ATOM 202 CA SER A 16 2.871 2.897 -7.251 1.00 0.00 C ATOM 203 C SER A 16 2.651 4.394 -7.057 1.00 0.00 C ATOM 204 O SER A 16 2.467 5.135 -8.023 1.00 0.00 O ATOM 205 CB SER A 16 1.736 2.307 -8.090 1.00 0.00 C ATOM 206 OG SER A 16 0.474 2.764 -7.633 1.00 0.00 O ATOM 0 H SER A 16 2.131 1.674 -5.717 1.00 0.00 H new ATOM 0 HA SER A 16 3.814 2.751 -7.777 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.870 2.584 -9.136 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.772 1.219 -8.042 1.00 0.00 H new ATOM 0 HG SER A 16 -0.235 2.374 -8.186 1.00 0.00 H new ATOM 212 N GLU A 17 2.671 4.832 -5.802 1.00 0.00 N ATOM 213 CA GLU A 17 2.472 6.240 -5.481 1.00 0.00 C ATOM 214 C GLU A 17 3.808 6.936 -5.235 1.00 0.00 C ATOM 215 O GLU A 17 4.100 7.974 -5.829 1.00 0.00 O ATOM 216 CB GLU A 17 1.575 6.384 -4.251 1.00 0.00 C ATOM 217 CG GLU A 17 0.229 5.694 -4.394 1.00 0.00 C ATOM 218 CD GLU A 17 -0.770 6.521 -5.180 1.00 0.00 C ATOM 219 OE1 GLU A 17 -0.652 7.764 -5.165 1.00 0.00 O ATOM 220 OE2 GLU A 17 -1.669 5.926 -5.810 1.00 0.00 O ATOM 0 H GLU A 17 2.823 4.232 -4.991 1.00 0.00 H new ATOM 0 HA GLU A 17 1.986 6.715 -6.333 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.093 5.974 -3.384 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.411 7.443 -4.053 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.368 4.733 -4.889 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.176 5.487 -3.403 1.00 0.00 H new ATOM 227 N CYS A 18 4.616 6.356 -4.353 1.00 0.00 N ATOM 228 CA CYS A 18 5.921 6.918 -4.026 1.00 0.00 C ATOM 229 C CYS A 18 7.043 5.989 -4.478 1.00 0.00 C ATOM 230 O CYS A 18 8.073 6.439 -4.978 1.00 0.00 O ATOM 231 CB CYS A 18 6.027 7.170 -2.520 1.00 0.00 C ATOM 232 SG CYS A 18 5.773 5.684 -1.498 1.00 0.00 S ATOM 0 H CYS A 18 4.390 5.497 -3.852 1.00 0.00 H new ATOM 0 HA CYS A 18 6.024 7.865 -4.555 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.011 7.585 -2.300 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.292 7.923 -2.236 1.00 0.00 H new ATOM 0 HG CYS A 18 4.698 5.067 -1.890 1.00 0.00 H new ATOM 237 N GLY A 19 6.836 4.688 -4.297 1.00 0.00 N ATOM 238 CA GLY A 19 7.838 3.715 -4.692 1.00 0.00 C ATOM 239 C GLY A 19 8.289 2.846 -3.535 1.00 0.00 C ATOM 240 O GLY A 19 9.246 2.082 -3.658 1.00 0.00 O ATOM 0 H GLY A 19 5.992 4.291 -3.884 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.434 3.082 -5.482 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.700 4.235 -5.110 1.00 0.00 H new ATOM 244 N LYS A 20 7.598 2.961 -2.406 1.00 0.00 N ATOM 245 CA LYS A 20 7.932 2.180 -1.221 1.00 0.00 C ATOM 246 C LYS A 20 8.085 0.703 -1.568 1.00 0.00 C ATOM 247 O LYS A 20 7.937 0.309 -2.724 1.00 0.00 O ATOM 248 CB LYS A 20 6.853 2.354 -0.149 1.00 0.00 C ATOM 249 CG LYS A 20 7.357 2.119 1.264 1.00 0.00 C ATOM 250 CD LYS A 20 6.592 2.957 2.275 1.00 0.00 C ATOM 251 CE LYS A 20 7.418 3.210 3.528 1.00 0.00 C ATOM 252 NZ LYS A 20 8.639 4.011 3.235 1.00 0.00 N ATOM 0 H LYS A 20 6.802 3.588 -2.287 1.00 0.00 H new ATOM 0 HA LYS A 20 8.883 2.544 -0.833 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.444 3.362 -0.217 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.035 1.664 -0.354 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.258 1.063 1.516 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.418 2.361 1.318 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.313 3.909 1.823 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.666 2.449 2.545 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.809 3.733 4.265 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.707 2.257 3.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.919 4.541 4.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.412 3.375 2.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.440 4.678 2.462 1.00 0.00 H new ATOM 266 N ALA A 21 8.380 -0.110 -0.559 1.00 0.00 N ATOM 267 CA ALA A 21 8.549 -1.544 -0.757 1.00 0.00 C ATOM 268 C ALA A 21 7.944 -2.334 0.398 1.00 0.00 C ATOM 269 O ALA A 21 7.858 -1.840 1.523 1.00 0.00 O ATOM 270 CB ALA A 21 10.024 -1.885 -0.917 1.00 0.00 C ATOM 0 H ALA A 21 8.507 0.200 0.404 1.00 0.00 H new ATOM 0 HA ALA A 21 8.021 -1.824 -1.669 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.135 -2.959 -1.064 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.428 -1.357 -1.781 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.566 -1.583 -0.021 1.00 0.00 H new ATOM 276 N PHE A 22 7.525 -3.562 0.114 1.00 0.00 N ATOM 277 CA PHE A 22 6.925 -4.419 1.130 1.00 0.00 C ATOM 278 C PHE A 22 7.207 -5.890 0.836 1.00 0.00 C ATOM 279 O PHE A 22 7.550 -6.254 -0.289 1.00 0.00 O ATOM 280 CB PHE A 22 5.415 -4.182 1.202 1.00 0.00 C ATOM 281 CG PHE A 22 5.043 -2.740 1.393 1.00 0.00 C ATOM 282 CD1 PHE A 22 5.048 -1.861 0.322 1.00 0.00 C ATOM 283 CD2 PHE A 22 4.690 -2.262 2.645 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.706 -0.533 0.495 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.347 -0.936 2.824 1.00 0.00 C ATOM 286 CZ PHE A 22 4.356 -0.070 1.748 1.00 0.00 C ATOM 0 H PHE A 22 7.590 -3.986 -0.811 1.00 0.00 H new ATOM 0 HA PHE A 22 7.371 -4.166 2.092 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.954 -4.550 0.285 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.002 -4.767 2.024 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.322 -2.218 -0.660 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.683 -2.934 3.490 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.712 0.141 -0.348 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.072 -0.577 3.805 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.090 0.967 1.886 1.00 0.00 H new ATOM 296 N ILE A 23 7.060 -6.730 1.855 1.00 0.00 N ATOM 297 CA ILE A 23 7.299 -8.160 1.707 1.00 0.00 C ATOM 298 C ILE A 23 6.018 -8.893 1.322 1.00 0.00 C ATOM 299 O ILE A 23 6.044 -9.835 0.530 1.00 0.00 O ATOM 300 CB ILE A 23 7.860 -8.775 3.002 1.00 0.00 C ATOM 301 CG1 ILE A 23 9.168 -8.085 3.395 1.00 0.00 C ATOM 302 CG2 ILE A 23 8.075 -10.271 2.828 1.00 0.00 C ATOM 303 CD1 ILE A 23 9.481 -8.179 4.872 1.00 0.00 C ATOM 0 H ILE A 23 6.776 -6.445 2.792 1.00 0.00 H new ATOM 0 HA ILE A 23 8.035 -8.277 0.912 1.00 0.00 H new ATOM 0 HB ILE A 23 7.136 -8.623 3.803 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.987 -8.528 2.829 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.115 -7.034 3.109 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.472 -10.691 3.752 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.125 -10.750 2.590 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.782 -10.445 2.017 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.422 -7.668 5.078 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.681 -7.710 5.444 1.00 0.00 H new ATOM 0 HD13 ILE A 23 9.566 -9.227 5.160 1.00 0.00 H new ATOM 315 N ARG A 24 4.898 -8.454 1.888 1.00 0.00 N ATOM 316 CA ARG A 24 3.607 -9.068 1.604 1.00 0.00 C ATOM 317 C ARG A 24 2.605 -8.026 1.117 1.00 0.00 C ATOM 318 O ARG A 24 2.490 -6.944 1.692 1.00 0.00 O ATOM 319 CB ARG A 24 3.066 -9.767 2.852 1.00 0.00 C ATOM 320 CG ARG A 24 4.040 -10.761 3.465 1.00 0.00 C ATOM 321 CD ARG A 24 4.213 -11.987 2.583 1.00 0.00 C ATOM 322 NE ARG A 24 3.027 -12.839 2.591 1.00 0.00 N ATOM 323 CZ ARG A 24 3.008 -14.078 2.112 1.00 0.00 C ATOM 324 NH1 ARG A 24 4.106 -14.607 1.591 1.00 0.00 N ATOM 325 NH2 ARG A 24 1.890 -14.790 2.155 1.00 0.00 N ATOM 0 H ARG A 24 4.859 -7.675 2.546 1.00 0.00 H new ATOM 0 HA ARG A 24 3.749 -9.806 0.815 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.811 -9.014 3.598 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.143 -10.287 2.595 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.007 -10.280 3.615 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.680 -11.066 4.448 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.426 -11.672 1.562 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.074 -12.561 2.925 1.00 0.00 H new ATOM 0 HE ARG A 24 2.166 -12.462 2.986 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.968 -14.063 1.557 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.089 -15.558 1.224 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.043 -14.386 2.556 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.877 -15.741 1.787 1.00 0.00 H new ATOM 339 N ASN A 25 1.882 -8.360 0.053 1.00 0.00 N ATOM 340 CA ASN A 25 0.890 -7.452 -0.513 1.00 0.00 C ATOM 341 C ASN A 25 0.122 -6.731 0.590 1.00 0.00 C ATOM 342 O ASN A 25 0.110 -5.501 0.650 1.00 0.00 O ATOM 343 CB ASN A 25 -0.083 -8.222 -1.409 1.00 0.00 C ATOM 344 CG ASN A 25 -0.656 -7.358 -2.516 1.00 0.00 C ATOM 345 OD1 ASN A 25 -1.005 -6.122 -2.181 1.00 0.00 O flip ATOM 346 ND2 ASN A 25 -0.782 -7.798 -3.659 1.00 0.00 N flip ATOM 0 H ASN A 25 1.964 -9.252 -0.435 1.00 0.00 H new ATOM 0 HA ASN A 25 1.414 -6.708 -1.113 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.431 -9.077 -1.848 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.897 -8.617 -0.802 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.500 -8.755 -3.871 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.168 -7.205 -4.394 1.00 0.00 H new ATOM 353 N SER A 26 -0.518 -7.504 1.461 1.00 0.00 N ATOM 354 CA SER A 26 -1.292 -6.939 2.561 1.00 0.00 C ATOM 355 C SER A 26 -0.564 -5.751 3.182 1.00 0.00 C ATOM 356 O SER A 26 -1.184 -4.750 3.542 1.00 0.00 O ATOM 357 CB SER A 26 -1.556 -8.004 3.626 1.00 0.00 C ATOM 358 OG SER A 26 -2.588 -7.598 4.508 1.00 0.00 O ATOM 0 H SER A 26 -0.516 -8.523 1.427 1.00 0.00 H new ATOM 0 HA SER A 26 -2.245 -6.591 2.162 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.832 -8.943 3.146 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.643 -8.192 4.191 1.00 0.00 H new ATOM 0 HG SER A 26 -2.739 -8.297 5.179 1.00 0.00 H new ATOM 364 N GLN A 27 0.754 -5.870 3.305 1.00 0.00 N ATOM 365 CA GLN A 27 1.566 -4.806 3.884 1.00 0.00 C ATOM 366 C GLN A 27 1.522 -3.554 3.015 1.00 0.00 C ATOM 367 O GLN A 27 1.381 -2.439 3.520 1.00 0.00 O ATOM 368 CB GLN A 27 3.013 -5.275 4.052 1.00 0.00 C ATOM 369 CG GLN A 27 3.146 -6.570 4.836 1.00 0.00 C ATOM 370 CD GLN A 27 3.291 -6.337 6.327 1.00 0.00 C ATOM 371 OE1 GLN A 27 2.589 -5.510 6.909 1.00 0.00 O ATOM 372 NE2 GLN A 27 4.204 -7.069 6.954 1.00 0.00 N ATOM 0 H GLN A 27 1.282 -6.692 3.012 1.00 0.00 H new ATOM 0 HA GLN A 27 1.155 -4.561 4.863 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.459 -5.409 3.067 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.583 -4.495 4.556 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.270 -7.193 4.653 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.012 -7.123 4.473 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.764 -7.743 6.432 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.346 -6.957 7.958 1.00 0.00 H new ATOM 381 N LEU A 28 1.645 -3.743 1.706 1.00 0.00 N ATOM 382 CA LEU A 28 1.620 -2.628 0.765 1.00 0.00 C ATOM 383 C LEU A 28 0.267 -1.923 0.793 1.00 0.00 C ATOM 384 O LEU A 28 0.193 -0.709 0.987 1.00 0.00 O ATOM 385 CB LEU A 28 1.921 -3.123 -0.651 1.00 0.00 C ATOM 386 CG LEU A 28 1.572 -2.160 -1.786 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.349 -0.861 -1.643 1.00 0.00 C ATOM 388 CD2 LEU A 28 1.851 -2.804 -3.136 1.00 0.00 C ATOM 0 H LEU A 28 1.763 -4.658 1.272 1.00 0.00 H new ATOM 0 HA LEU A 28 2.388 -1.914 1.064 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.984 -3.358 -0.714 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.379 -4.055 -0.812 1.00 0.00 H new ATOM 0 HG LEU A 28 0.508 -1.931 -1.727 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.087 -0.189 -2.460 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.100 -0.391 -0.692 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.418 -1.071 -1.675 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.597 -2.104 -3.932 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.908 -3.063 -3.204 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.249 -3.707 -3.240 1.00 0.00 H new ATOM 400 N ILE A 29 -0.799 -2.692 0.601 1.00 0.00 N ATOM 401 CA ILE A 29 -2.148 -2.141 0.607 1.00 0.00 C ATOM 402 C ILE A 29 -2.348 -1.190 1.782 1.00 0.00 C ATOM 403 O ILE A 29 -2.792 -0.055 1.607 1.00 0.00 O ATOM 404 CB ILE A 29 -3.211 -3.254 0.676 1.00 0.00 C ATOM 405 CG1 ILE A 29 -3.079 -4.191 -0.526 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.606 -2.652 0.735 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.759 -5.527 -0.329 1.00 0.00 C ATOM 0 H ILE A 29 -0.755 -3.698 0.439 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.268 -1.592 -0.327 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.049 -3.834 1.584 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.502 -3.703 -1.404 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.022 -4.358 -0.732 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.345 -3.451 0.783 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.694 -2.023 1.621 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.780 -2.050 -0.157 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.624 -6.139 -1.221 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.320 -6.035 0.530 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.823 -5.371 -0.153 1.00 0.00 H new ATOM 419 N VAL A 30 -2.016 -1.659 2.980 1.00 0.00 N ATOM 420 CA VAL A 30 -2.156 -0.850 4.185 1.00 0.00 C ATOM 421 C VAL A 30 -1.524 0.525 3.999 1.00 0.00 C ATOM 422 O VAL A 30 -2.051 1.532 4.474 1.00 0.00 O ATOM 423 CB VAL A 30 -1.511 -1.538 5.402 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.618 -0.654 6.635 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.155 -2.894 5.650 1.00 0.00 C ATOM 0 H VAL A 30 -1.648 -2.596 3.142 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.225 -0.735 4.367 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.454 -1.697 5.190 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.157 -1.157 7.485 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.106 0.291 6.451 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.668 -0.461 6.854 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.687 -3.366 6.514 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.220 -2.762 5.841 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.020 -3.527 4.773 1.00 0.00 H new ATOM 435 N HIS A 31 -0.391 0.561 3.304 1.00 0.00 N ATOM 436 CA HIS A 31 0.313 1.814 3.054 1.00 0.00 C ATOM 437 C HIS A 31 -0.439 2.665 2.034 1.00 0.00 C ATOM 438 O HIS A 31 -0.536 3.883 2.181 1.00 0.00 O ATOM 439 CB HIS A 31 1.731 1.536 2.556 1.00 0.00 C ATOM 440 CG HIS A 31 2.485 2.772 2.172 1.00 0.00 C ATOM 441 ND1 HIS A 31 2.905 3.212 0.963 1.00 0.00 N flip ATOM 442 CD2 HIS A 31 2.893 3.719 3.087 1.00 0.00 C flip ATOM 443 CE1 HIS A 31 3.552 4.406 1.167 1.00 0.00 C flip ATOM 444 NE2 HIS A 31 3.531 4.690 2.457 1.00 0.00 N flip ATOM 0 H HIS A 31 0.059 -0.263 2.904 1.00 0.00 H new ATOM 0 HA HIS A 31 0.367 2.365 3.993 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.284 1.010 3.335 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.681 0.869 1.695 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.719 3.674 4.152 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.005 5.014 0.398 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.938 5.518 2.893 1.00 0.00 H new ATOM 452 N GLN A 32 -0.966 2.015 1.002 1.00 0.00 N ATOM 453 CA GLN A 32 -1.707 2.713 -0.042 1.00 0.00 C ATOM 454 C GLN A 32 -2.893 3.471 0.546 1.00 0.00 C ATOM 455 O GLN A 32 -3.279 4.526 0.042 1.00 0.00 O ATOM 456 CB GLN A 32 -2.194 1.723 -1.101 1.00 0.00 C ATOM 457 CG GLN A 32 -1.068 1.072 -1.888 1.00 0.00 C ATOM 458 CD GLN A 32 -1.528 0.533 -3.228 1.00 0.00 C ATOM 459 OE1 GLN A 32 -2.536 -0.170 -3.315 1.00 0.00 O ATOM 460 NE2 GLN A 32 -0.791 0.860 -4.283 1.00 0.00 N ATOM 0 H GLN A 32 -0.894 1.007 0.866 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.035 3.432 -0.510 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.784 0.945 -0.616 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.858 2.241 -1.793 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.273 1.800 -2.047 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.642 0.259 -1.300 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.036 1.445 -4.166 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.052 0.526 -5.211 1.00 0.00 H new ATOM 469 N ARG A 33 -3.466 2.926 1.613 1.00 0.00 N ATOM 470 CA ARG A 33 -4.610 3.549 2.269 1.00 0.00 C ATOM 471 C ARG A 33 -4.304 5.000 2.631 1.00 0.00 C ATOM 472 O ARG A 33 -5.191 5.854 2.624 1.00 0.00 O ATOM 473 CB ARG A 33 -4.992 2.768 3.527 1.00 0.00 C ATOM 474 CG ARG A 33 -5.199 1.282 3.282 1.00 0.00 C ATOM 475 CD ARG A 33 -5.882 0.612 4.464 1.00 0.00 C ATOM 476 NE ARG A 33 -5.220 0.925 5.727 1.00 0.00 N ATOM 477 CZ ARG A 33 -5.399 0.226 6.843 1.00 0.00 C ATOM 478 NH1 ARG A 33 -6.215 -0.819 6.851 1.00 0.00 N ATOM 479 NH2 ARG A 33 -4.761 0.573 7.954 1.00 0.00 N ATOM 0 H ARG A 33 -3.157 2.054 2.042 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.449 3.535 1.573 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.212 2.899 4.277 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.907 3.190 3.943 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.801 1.141 2.385 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.236 0.805 3.098 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.923 0.933 4.511 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.888 -0.468 4.315 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.586 1.723 5.754 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.707 -1.088 5.999 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.350 -1.354 7.709 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.133 1.377 7.952 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.899 0.036 8.810 1.00 0.00 H new ATOM 493 N THR A 34 -3.042 5.272 2.949 1.00 0.00 N ATOM 494 CA THR A 34 -2.619 6.617 3.316 1.00 0.00 C ATOM 495 C THR A 34 -2.643 7.549 2.110 1.00 0.00 C ATOM 496 O THR A 34 -2.995 8.723 2.227 1.00 0.00 O ATOM 497 CB THR A 34 -1.202 6.615 3.920 1.00 0.00 C ATOM 498 OG1 THR A 34 -0.243 6.257 2.920 1.00 0.00 O ATOM 499 CG2 THR A 34 -1.113 5.643 5.087 1.00 0.00 C ATOM 0 H THR A 34 -2.295 4.578 2.960 1.00 0.00 H new ATOM 0 HA THR A 34 -3.325 6.977 4.065 1.00 0.00 H new ATOM 0 HB THR A 34 -0.986 7.619 4.286 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.160 5.281 2.880 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.103 5.659 5.497 1.00 0.00 H new ATOM 0 HG22 THR A 34 -1.823 5.936 5.860 1.00 0.00 H new ATOM 0 HG23 THR A 34 -1.348 4.637 4.741 1.00 0.00 H new ATOM 507 N HIS A 35 -2.268 7.019 0.950 1.00 0.00 N ATOM 508 CA HIS A 35 -2.248 7.804 -0.279 1.00 0.00 C ATOM 509 C HIS A 35 -3.666 8.092 -0.763 1.00 0.00 C ATOM 510 O HIS A 35 -3.958 9.187 -1.244 1.00 0.00 O ATOM 511 CB HIS A 35 -1.466 7.068 -1.367 1.00 0.00 C ATOM 512 CG HIS A 35 0.016 7.274 -1.283 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.642 8.422 -1.720 1.00 0.00 N ATOM 514 CD2 HIS A 35 0.996 6.470 -0.807 1.00 0.00 C ATOM 515 CE1 HIS A 35 1.943 8.315 -1.518 1.00 0.00 C ATOM 516 NE2 HIS A 35 2.184 7.140 -0.965 1.00 0.00 N ATOM 0 H HIS A 35 -1.974 6.049 0.835 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.755 8.753 -0.066 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.681 6.002 -1.299 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.816 7.402 -2.344 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.867 5.485 -0.382 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.684 9.062 -1.763 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.103 6.788 -0.699 1.00 0.00 H new