USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 176 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 87:sc= 0.472 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= -0.444 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.149 K(o=1.4,f=-1.8) USER MOD Set 1.4: A 34 THR OG1 : rot -78:sc= 1.23 USER MOD Set 1.5: A 35 HIS : no HE2:sc= -0.0432 K(o=1.4,f=-1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -5.18! C(o=-5.2!,f=-13!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -57:sc= 0.0103 USER MOD Single : A 25 SER OG : rot 180:sc= -0.129 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.73! K(o=-1.7!,f=-0.64) USER MOD Single : A 36 THR OG1 : rot 69:sc= 0.00151 USER MOD ----------------------------------------------------------------- ATOM 139 N TYR A 13 -6.932 -4.004 -10.662 1.00 0.00 N ATOM 140 CA TYR A 13 -6.142 -3.012 -9.942 1.00 0.00 C ATOM 141 C TYR A 13 -5.008 -3.677 -9.167 1.00 0.00 C ATOM 142 O TYR A 13 -5.155 -4.006 -7.991 1.00 0.00 O ATOM 143 CB TYR A 13 -7.032 -2.218 -8.984 1.00 0.00 C ATOM 144 CG TYR A 13 -8.211 -1.557 -9.660 1.00 0.00 C ATOM 145 CD1 TYR A 13 -8.035 -0.455 -10.487 1.00 0.00 C ATOM 146 CD2 TYR A 13 -9.502 -2.037 -9.474 1.00 0.00 C ATOM 147 CE1 TYR A 13 -9.110 0.153 -11.106 1.00 0.00 C ATOM 148 CE2 TYR A 13 -10.583 -1.437 -10.090 1.00 0.00 C ATOM 149 CZ TYR A 13 -10.382 -0.342 -10.905 1.00 0.00 C ATOM 150 OH TYR A 13 -11.455 0.259 -11.522 1.00 0.00 O ATOM 0 HA TYR A 13 -5.708 -2.330 -10.673 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.399 -2.886 -8.204 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.431 -1.454 -8.492 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.040 -0.067 -10.649 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.663 -2.894 -8.837 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.956 1.011 -11.744 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.580 -1.823 -9.935 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.279 -0.212 -11.277 1.00 0.00 H new ATOM 160 N GLN A 14 -3.876 -3.870 -9.837 1.00 0.00 N ATOM 161 CA GLN A 14 -2.716 -4.495 -9.213 1.00 0.00 C ATOM 162 C GLN A 14 -1.480 -3.613 -9.354 1.00 0.00 C ATOM 163 O GLN A 14 -0.960 -3.427 -10.454 1.00 0.00 O ATOM 164 CB GLN A 14 -2.452 -5.867 -9.836 1.00 0.00 C ATOM 165 CG GLN A 14 -1.169 -6.520 -9.348 1.00 0.00 C ATOM 166 CD GLN A 14 0.035 -6.138 -10.186 1.00 0.00 C ATOM 167 OE1 GLN A 14 0.822 -5.270 -9.804 1.00 0.00 O ATOM 168 NE2 GLN A 14 0.186 -6.785 -11.336 1.00 0.00 N ATOM 0 H GLN A 14 -3.738 -3.603 -10.812 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.930 -4.621 -8.152 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.292 -6.525 -9.614 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.407 -5.762 -10.920 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.991 -6.233 -8.312 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.289 -7.603 -9.363 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.490 -7.497 -11.613 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.978 -6.570 -11.942 1.00 0.00 H new ATOM 177 N CYS A 15 -1.015 -3.070 -8.233 1.00 0.00 N ATOM 178 CA CYS A 15 0.159 -2.206 -8.231 1.00 0.00 C ATOM 179 C CYS A 15 1.390 -2.961 -8.725 1.00 0.00 C ATOM 180 O CYS A 15 1.920 -3.828 -8.029 1.00 0.00 O ATOM 181 CB CYS A 15 0.413 -1.658 -6.826 1.00 0.00 C ATOM 182 SG CYS A 15 1.737 -0.411 -6.741 1.00 0.00 S ATOM 0 H CYS A 15 -1.434 -3.214 -7.314 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.032 -1.374 -8.909 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.510 -1.219 -6.447 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.666 -2.487 -6.165 1.00 0.00 H new ATOM 0 HG CYS A 15 1.243 0.765 -6.992 1.00 0.00 H new ATOM 187 N SER A 16 1.841 -2.625 -9.929 1.00 0.00 N ATOM 188 CA SER A 16 3.007 -3.272 -10.518 1.00 0.00 C ATOM 189 C SER A 16 4.277 -2.894 -9.762 1.00 0.00 C ATOM 190 O SER A 16 5.133 -3.740 -9.504 1.00 0.00 O ATOM 191 CB SER A 16 3.142 -2.885 -11.991 1.00 0.00 C ATOM 192 OG SER A 16 3.832 -3.885 -12.720 1.00 0.00 O ATOM 0 H SER A 16 1.416 -1.907 -10.516 1.00 0.00 H new ATOM 0 HA SER A 16 2.869 -4.351 -10.445 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.153 -2.734 -12.423 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.674 -1.938 -12.074 1.00 0.00 H new ATOM 0 HG SER A 16 3.904 -3.614 -13.659 1.00 0.00 H new ATOM 198 N GLU A 17 4.391 -1.617 -9.411 1.00 0.00 N ATOM 199 CA GLU A 17 5.557 -1.126 -8.685 1.00 0.00 C ATOM 200 C GLU A 17 6.042 -2.159 -7.672 1.00 0.00 C ATOM 201 O GLU A 17 7.206 -2.560 -7.685 1.00 0.00 O ATOM 202 CB GLU A 17 5.227 0.187 -7.973 1.00 0.00 C ATOM 203 CG GLU A 17 4.751 1.284 -8.911 1.00 0.00 C ATOM 204 CD GLU A 17 5.583 1.374 -10.175 1.00 0.00 C ATOM 205 OE1 GLU A 17 5.372 0.544 -11.084 1.00 0.00 O ATOM 206 OE2 GLU A 17 6.445 2.274 -10.255 1.00 0.00 O ATOM 0 H GLU A 17 3.691 -0.904 -9.617 1.00 0.00 H new ATOM 0 HA GLU A 17 6.354 -0.949 -9.407 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.457 0.001 -7.224 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.112 0.534 -7.440 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.710 1.102 -9.178 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.784 2.241 -8.390 1.00 0.00 H new ATOM 213 N CYS A 18 5.141 -2.585 -6.793 1.00 0.00 N ATOM 214 CA CYS A 18 5.474 -3.569 -5.771 1.00 0.00 C ATOM 215 C CYS A 18 4.823 -4.914 -6.078 1.00 0.00 C ATOM 216 O CYS A 18 5.485 -5.951 -6.080 1.00 0.00 O ATOM 217 CB CYS A 18 5.028 -3.077 -4.393 1.00 0.00 C ATOM 218 SG CYS A 18 3.289 -2.537 -4.324 1.00 0.00 S ATOM 0 H CYS A 18 4.173 -2.263 -6.768 1.00 0.00 H new ATOM 0 HA CYS A 18 6.556 -3.701 -5.769 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.178 -3.876 -3.667 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.667 -2.248 -4.091 1.00 0.00 H new ATOM 0 HG CYS A 18 3.043 -1.739 -5.320 1.00 0.00 H new ATOM 223 N GLY A 19 3.519 -4.889 -6.339 1.00 0.00 N ATOM 224 CA GLY A 19 2.799 -6.111 -6.644 1.00 0.00 C ATOM 225 C GLY A 19 1.670 -6.378 -5.668 1.00 0.00 C ATOM 226 O GLY A 19 1.437 -7.521 -5.273 1.00 0.00 O ATOM 0 H GLY A 19 2.949 -4.043 -6.344 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.395 -6.048 -7.654 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.493 -6.951 -6.630 1.00 0.00 H new ATOM 230 N LYS A 20 0.967 -5.321 -5.276 1.00 0.00 N ATOM 231 CA LYS A 20 -0.144 -5.445 -4.340 1.00 0.00 C ATOM 232 C LYS A 20 -1.460 -5.050 -5.002 1.00 0.00 C ATOM 233 O LYS A 20 -1.569 -3.979 -5.599 1.00 0.00 O ATOM 234 CB LYS A 20 0.101 -4.572 -3.107 1.00 0.00 C ATOM 235 CG LYS A 20 0.851 -5.286 -1.996 1.00 0.00 C ATOM 236 CD LYS A 20 2.316 -5.484 -2.349 1.00 0.00 C ATOM 237 CE LYS A 20 3.186 -5.553 -1.103 1.00 0.00 C ATOM 238 NZ LYS A 20 3.268 -6.936 -0.560 1.00 0.00 N ATOM 0 H LYS A 20 1.147 -4.368 -5.592 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.212 -6.488 -4.032 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.665 -3.688 -3.404 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.858 -4.224 -2.722 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.773 -4.710 -1.074 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.387 -6.254 -1.807 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.431 -6.402 -2.926 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.652 -4.664 -2.984 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.188 -5.196 -1.340 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.782 -4.887 -0.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.870 -6.941 0.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.315 -7.268 -0.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.677 -7.567 -1.278 1.00 0.00 H new ATOM 252 N SER A 21 -2.458 -5.921 -4.890 1.00 0.00 N ATOM 253 CA SER A 21 -3.767 -5.664 -5.480 1.00 0.00 C ATOM 254 C SER A 21 -4.777 -5.264 -4.408 1.00 0.00 C ATOM 255 O SER A 21 -4.557 -5.488 -3.218 1.00 0.00 O ATOM 256 CB SER A 21 -4.264 -6.901 -6.230 1.00 0.00 C ATOM 257 OG SER A 21 -4.252 -8.044 -5.392 1.00 0.00 O ATOM 0 H SER A 21 -2.385 -6.811 -4.396 1.00 0.00 H new ATOM 0 HA SER A 21 -3.665 -4.838 -6.184 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.275 -6.726 -6.597 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.635 -7.079 -7.102 1.00 0.00 H new ATOM 0 HG SER A 21 -4.576 -8.821 -5.894 1.00 0.00 H new ATOM 263 N PHE A 22 -5.885 -4.671 -4.840 1.00 0.00 N ATOM 264 CA PHE A 22 -6.929 -4.239 -3.919 1.00 0.00 C ATOM 265 C PHE A 22 -8.294 -4.248 -4.601 1.00 0.00 C ATOM 266 O PHE A 22 -8.387 -4.324 -5.826 1.00 0.00 O ATOM 267 CB PHE A 22 -6.622 -2.838 -3.387 1.00 0.00 C ATOM 268 CG PHE A 22 -5.248 -2.710 -2.793 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.976 -3.207 -1.529 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.228 -2.093 -3.500 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.713 -3.090 -0.980 1.00 0.00 C ATOM 272 CE2 PHE A 22 -2.963 -1.974 -2.957 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.705 -2.474 -1.695 1.00 0.00 C ATOM 0 H PHE A 22 -6.083 -4.479 -5.822 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.955 -4.940 -3.084 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.726 -2.119 -4.199 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.362 -2.575 -2.631 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.760 -3.692 -0.966 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.424 -1.701 -4.487 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.515 -3.480 0.007 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.177 -1.491 -3.518 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.717 -2.383 -1.269 1.00 0.00 H new ATOM 283 N SER A 23 -9.351 -4.171 -3.799 1.00 0.00 N ATOM 284 CA SER A 23 -10.711 -4.175 -4.324 1.00 0.00 C ATOM 285 C SER A 23 -11.288 -2.763 -4.347 1.00 0.00 C ATOM 286 O SER A 23 -12.423 -2.536 -3.928 1.00 0.00 O ATOM 287 CB SER A 23 -11.603 -5.088 -3.481 1.00 0.00 C ATOM 288 OG SER A 23 -12.767 -5.466 -4.196 1.00 0.00 O ATOM 0 H SER A 23 -9.292 -4.105 -2.783 1.00 0.00 H new ATOM 0 HA SER A 23 -10.679 -4.553 -5.346 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.046 -5.979 -3.190 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.887 -4.576 -2.562 1.00 0.00 H new ATOM 0 HG SER A 23 -13.255 -4.663 -4.475 1.00 0.00 H new ATOM 294 N GLY A 24 -10.497 -1.815 -4.841 1.00 0.00 N ATOM 295 CA GLY A 24 -10.946 -0.436 -4.910 1.00 0.00 C ATOM 296 C GLY A 24 -9.879 0.494 -5.453 1.00 0.00 C ATOM 297 O GLY A 24 -8.736 0.472 -4.997 1.00 0.00 O ATOM 0 H GLY A 24 -9.554 -1.977 -5.194 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.832 -0.377 -5.543 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.242 -0.103 -3.915 1.00 0.00 H new ATOM 301 N SER A 25 -10.252 1.312 -6.432 1.00 0.00 N ATOM 302 CA SER A 25 -9.317 2.250 -7.042 1.00 0.00 C ATOM 303 C SER A 25 -8.606 3.080 -5.976 1.00 0.00 C ATOM 304 O SER A 25 -7.380 3.055 -5.869 1.00 0.00 O ATOM 305 CB SER A 25 -10.050 3.173 -8.017 1.00 0.00 C ATOM 306 OG SER A 25 -11.140 3.822 -7.384 1.00 0.00 O ATOM 0 H SER A 25 -11.195 1.344 -6.820 1.00 0.00 H new ATOM 0 HA SER A 25 -8.570 1.675 -7.589 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.357 3.918 -8.408 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.411 2.595 -8.868 1.00 0.00 H new ATOM 0 HG SER A 25 -11.591 4.407 -8.028 1.00 0.00 H new ATOM 312 N TYR A 26 -9.386 3.814 -5.190 1.00 0.00 N ATOM 313 CA TYR A 26 -8.833 4.653 -4.134 1.00 0.00 C ATOM 314 C TYR A 26 -7.753 3.909 -3.356 1.00 0.00 C ATOM 315 O TYR A 26 -6.611 4.361 -3.269 1.00 0.00 O ATOM 316 CB TYR A 26 -9.941 5.109 -3.183 1.00 0.00 C ATOM 317 CG TYR A 26 -9.462 6.053 -2.103 1.00 0.00 C ATOM 318 CD1 TYR A 26 -8.887 5.569 -0.935 1.00 0.00 C ATOM 319 CD2 TYR A 26 -9.584 7.429 -2.252 1.00 0.00 C ATOM 320 CE1 TYR A 26 -8.449 6.428 0.054 1.00 0.00 C ATOM 321 CE2 TYR A 26 -9.148 8.295 -1.269 1.00 0.00 C ATOM 322 CZ TYR A 26 -8.581 7.790 -0.117 1.00 0.00 C ATOM 323 OH TYR A 26 -8.145 8.649 0.865 1.00 0.00 O ATOM 0 H TYR A 26 -10.403 3.845 -5.264 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.381 5.528 -4.600 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -10.725 5.599 -3.760 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.390 4.233 -2.715 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -8.781 4.503 -0.798 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -10.028 7.828 -3.152 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.005 6.035 0.957 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.250 9.362 -1.401 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.310 9.574 0.587 1.00 0.00 H new ATOM 333 N ARG A 27 -8.123 2.764 -2.791 1.00 0.00 N ATOM 334 CA ARG A 27 -7.187 1.955 -2.019 1.00 0.00 C ATOM 335 C ARG A 27 -5.818 1.917 -2.692 1.00 0.00 C ATOM 336 O ARG A 27 -4.786 2.047 -2.031 1.00 0.00 O ATOM 337 CB ARG A 27 -7.725 0.533 -1.853 1.00 0.00 C ATOM 338 CG ARG A 27 -8.665 0.371 -0.670 1.00 0.00 C ATOM 339 CD ARG A 27 -7.914 0.432 0.651 1.00 0.00 C ATOM 340 NE ARG A 27 -6.992 -0.690 0.808 1.00 0.00 N ATOM 341 CZ ARG A 27 -6.446 -1.035 1.968 1.00 0.00 C ATOM 342 NH1 ARG A 27 -6.728 -0.350 3.068 1.00 0.00 N ATOM 343 NH2 ARG A 27 -5.615 -2.068 2.031 1.00 0.00 N ATOM 0 H ARG A 27 -9.064 2.376 -2.853 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.077 2.411 -1.035 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.248 0.243 -2.764 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.886 -0.152 -1.736 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.422 1.155 -0.696 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.189 -0.582 -0.748 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.359 1.368 0.710 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.628 0.433 1.474 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.755 -1.238 -0.019 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.366 0.445 3.024 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.307 -0.618 3.958 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.395 -2.598 1.188 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.196 -2.332 2.923 1.00 0.00 H new ATOM 357 N LEU A 28 -5.816 1.739 -4.008 1.00 0.00 N ATOM 358 CA LEU A 28 -4.574 1.683 -4.770 1.00 0.00 C ATOM 359 C LEU A 28 -3.831 3.013 -4.699 1.00 0.00 C ATOM 360 O LEU A 28 -2.641 3.057 -4.384 1.00 0.00 O ATOM 361 CB LEU A 28 -4.863 1.326 -6.229 1.00 0.00 C ATOM 362 CG LEU A 28 -3.642 1.048 -7.107 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.276 -0.427 -7.061 1.00 0.00 C ATOM 364 CD2 LEU A 28 -3.904 1.489 -8.540 1.00 0.00 C ATOM 0 H LEU A 28 -6.661 1.631 -4.570 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.943 0.911 -4.331 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.506 0.446 -6.246 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.429 2.143 -6.677 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.801 1.623 -6.719 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.405 -0.606 -7.692 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.046 -0.713 -6.035 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.115 -1.021 -7.424 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.025 1.284 -9.150 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.758 0.942 -8.939 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.117 2.558 -8.559 1.00 0.00 H new ATOM 376 N THR A 29 -4.541 4.099 -4.991 1.00 0.00 N ATOM 377 CA THR A 29 -3.950 5.430 -4.958 1.00 0.00 C ATOM 378 C THR A 29 -3.321 5.720 -3.600 1.00 0.00 C ATOM 379 O THR A 29 -2.109 5.905 -3.495 1.00 0.00 O ATOM 380 CB THR A 29 -4.997 6.517 -5.269 1.00 0.00 C ATOM 381 OG1 THR A 29 -5.750 6.154 -6.431 1.00 0.00 O ATOM 382 CG2 THR A 29 -4.327 7.865 -5.493 1.00 0.00 C ATOM 0 H THR A 29 -5.527 4.082 -5.253 1.00 0.00 H new ATOM 0 HA THR A 29 -3.176 5.451 -5.725 1.00 0.00 H new ATOM 0 HB THR A 29 -5.668 6.600 -4.414 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.414 6.849 -6.621 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.086 8.617 -5.711 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.779 8.152 -4.596 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.636 7.793 -6.333 1.00 0.00 H new ATOM 390 N GLN A 30 -4.152 5.757 -2.564 1.00 0.00 N ATOM 391 CA GLN A 30 -3.676 6.024 -1.212 1.00 0.00 C ATOM 392 C GLN A 30 -2.422 5.212 -0.906 1.00 0.00 C ATOM 393 O GLN A 30 -1.616 5.591 -0.056 1.00 0.00 O ATOM 394 CB GLN A 30 -4.768 5.703 -0.191 1.00 0.00 C ATOM 395 CG GLN A 30 -5.202 4.246 -0.202 1.00 0.00 C ATOM 396 CD GLN A 30 -5.691 3.772 1.152 1.00 0.00 C ATOM 397 OE1 GLN A 30 -4.902 3.588 2.080 1.00 0.00 O ATOM 398 NE2 GLN A 30 -6.998 3.572 1.274 1.00 0.00 N ATOM 0 H GLN A 30 -5.158 5.605 -2.635 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.426 7.083 -1.145 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.408 5.959 0.806 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.635 6.333 -0.389 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.995 4.113 -0.937 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.365 3.624 -0.520 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.616 3.737 0.479 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.384 3.254 2.163 1.00 0.00 H new ATOM 407 N HIS A 31 -2.264 4.091 -1.604 1.00 0.00 N ATOM 408 CA HIS A 31 -1.108 3.225 -1.407 1.00 0.00 C ATOM 409 C HIS A 31 0.050 3.650 -2.305 1.00 0.00 C ATOM 410 O HIS A 31 1.208 3.644 -1.887 1.00 0.00 O ATOM 411 CB HIS A 31 -1.480 1.769 -1.691 1.00 0.00 C ATOM 412 CG HIS A 31 -0.316 0.922 -2.104 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.454 0.213 -1.206 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.208 0.672 -3.326 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.401 -0.436 -1.859 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.274 -0.175 -3.147 1.00 0.00 N ATOM 0 H HIS A 31 -2.922 3.762 -2.310 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.791 3.316 -0.368 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.934 1.338 -0.798 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.235 1.742 -2.477 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.146 1.065 -4.267 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.152 -1.072 -1.415 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.870 -0.543 -3.888 1.00 0.00 H new ATOM 424 N TRP A 32 -0.271 4.019 -3.540 1.00 0.00 N ATOM 425 CA TRP A 32 0.743 4.447 -4.497 1.00 0.00 C ATOM 426 C TRP A 32 1.623 5.542 -3.905 1.00 0.00 C ATOM 427 O TRP A 32 2.747 5.761 -4.359 1.00 0.00 O ATOM 428 CB TRP A 32 0.082 4.947 -5.783 1.00 0.00 C ATOM 429 CG TRP A 32 -0.128 3.868 -6.801 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.656 2.627 -6.584 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.187 3.933 -8.196 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.688 1.918 -7.760 1.00 0.00 N ATOM 433 CE2 TRP A 32 -0.177 2.697 -8.764 1.00 0.00 C ATOM 434 CE3 TRP A 32 0.740 4.917 -9.021 1.00 0.00 C ATOM 435 CZ2 TRP A 32 -0.004 2.420 -10.118 1.00 0.00 C ATOM 436 CZ3 TRP A 32 0.911 4.640 -10.364 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.539 3.401 -10.902 1.00 0.00 C ATOM 0 H TRP A 32 -1.225 4.030 -3.902 1.00 0.00 H new ATOM 0 HA TRP A 32 1.372 3.588 -4.730 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.880 5.397 -5.537 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.699 5.733 -6.219 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.998 2.258 -5.628 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.036 0.965 -7.868 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.028 5.876 -8.616 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.288 1.465 -10.534 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.339 5.392 -11.010 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.684 3.217 -11.956 1.00 0.00 H new ATOM 448 N ILE A 33 1.107 6.225 -2.889 1.00 0.00 N ATOM 449 CA ILE A 33 1.848 7.296 -2.234 1.00 0.00 C ATOM 450 C ILE A 33 3.176 6.787 -1.681 1.00 0.00 C ATOM 451 O ILE A 33 4.138 7.545 -1.551 1.00 0.00 O ATOM 452 CB ILE A 33 1.035 7.924 -1.087 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.359 8.320 -1.579 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.765 9.132 -0.520 1.00 0.00 C ATOM 455 CD1 ILE A 33 -0.338 9.315 -2.718 1.00 0.00 C ATOM 0 H ILE A 33 0.179 6.056 -2.501 1.00 0.00 H new ATOM 0 HA ILE A 33 2.039 8.056 -2.991 1.00 0.00 H new ATOM 0 HB ILE A 33 0.924 7.186 -0.293 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.890 7.424 -1.900 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.922 8.744 -0.747 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.178 9.565 0.290 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.738 8.823 -0.138 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.903 9.875 -1.305 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.360 9.550 -3.015 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.165 10.227 -2.395 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.197 8.887 -3.566 1.00 0.00 H new ATOM 467 N THR A 34 3.222 5.499 -1.358 1.00 0.00 N ATOM 468 CA THR A 34 4.431 4.888 -0.820 1.00 0.00 C ATOM 469 C THR A 34 5.576 4.959 -1.824 1.00 0.00 C ATOM 470 O THR A 34 6.744 5.040 -1.443 1.00 0.00 O ATOM 471 CB THR A 34 4.193 3.416 -0.434 1.00 0.00 C ATOM 472 OG1 THR A 34 3.753 2.674 -1.578 1.00 0.00 O ATOM 473 CG2 THR A 34 3.157 3.308 0.675 1.00 0.00 C ATOM 0 H THR A 34 2.435 4.858 -1.460 1.00 0.00 H new ATOM 0 HA THR A 34 4.699 5.451 0.074 1.00 0.00 H new ATOM 0 HB THR A 34 5.134 3.002 -0.072 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.805 2.858 -1.742 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.006 2.259 0.931 1.00 0.00 H new ATOM 0 HG22 THR A 34 3.507 3.849 1.554 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.215 3.738 0.336 1.00 0.00 H new ATOM 481 N HIS A 35 5.234 4.931 -3.108 1.00 0.00 N ATOM 482 CA HIS A 35 6.235 4.994 -4.167 1.00 0.00 C ATOM 483 C HIS A 35 6.449 6.432 -4.628 1.00 0.00 C ATOM 484 O HIS A 35 6.955 6.676 -5.724 1.00 0.00 O ATOM 485 CB HIS A 35 5.811 4.124 -5.351 1.00 0.00 C ATOM 486 CG HIS A 35 5.169 2.833 -4.946 1.00 0.00 C ATOM 487 ND1 HIS A 35 5.833 1.849 -4.246 1.00 0.00 N ATOM 488 CD2 HIS A 35 3.913 2.369 -5.146 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.015 0.834 -4.034 1.00 0.00 C ATOM 490 NE2 HIS A 35 3.843 1.124 -4.570 1.00 0.00 N ATOM 0 H HIS A 35 4.272 4.865 -3.440 1.00 0.00 H new ATOM 0 HA HIS A 35 7.176 4.616 -3.767 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.115 4.686 -5.974 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.686 3.908 -5.965 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.805 1.897 -3.939 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.115 2.882 -5.662 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.262 -0.078 -3.511 1.00 0.00 H new ATOM 498 N THR A 36 6.059 7.383 -3.784 1.00 0.00 N ATOM 499 CA THR A 36 6.206 8.797 -4.105 1.00 0.00 C ATOM 500 C THR A 36 7.028 9.519 -3.044 1.00 0.00 C ATOM 501 O THR A 36 8.082 10.083 -3.339 1.00 0.00 O ATOM 502 CB THR A 36 4.836 9.489 -4.236 1.00 0.00 C ATOM 503 OG1 THR A 36 3.991 8.740 -5.118 1.00 0.00 O ATOM 504 CG2 THR A 36 4.994 10.908 -4.760 1.00 0.00 C ATOM 0 H THR A 36 5.639 7.199 -2.873 1.00 0.00 H new ATOM 0 HA THR A 36 6.725 8.851 -5.062 1.00 0.00 H new ATOM 0 HB THR A 36 4.380 9.533 -3.247 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.743 7.893 -4.693 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.013 11.376 -4.844 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.613 11.483 -4.071 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.469 10.883 -5.741 1.00 0.00 H new