USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 132 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 Single : A 16 GLN : amide:sc= -0.282 X(o=-0.28,f=-0.066) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 30 MET CE :methyl 157:sc= -0.0973 (180deg=-0.635) USER MOD ----------------------------------------------------------------- ATOM 212 N GLN A 16 -0.880 13.618 1.383 1.00 0.00 N ATOM 213 CA GLN A 16 -2.072 12.798 1.181 1.00 0.00 C ATOM 214 C GLN A 16 -1.966 11.992 -0.115 1.00 0.00 C ATOM 215 O GLN A 16 -2.379 10.831 -0.146 1.00 0.00 O ATOM 216 CB GLN A 16 -3.317 13.691 1.184 1.00 0.00 C ATOM 217 CG GLN A 16 -4.650 12.934 1.193 1.00 0.00 C ATOM 218 CD GLN A 16 -4.833 12.174 2.499 1.00 0.00 C ATOM 219 OE1 GLN A 16 -5.371 12.690 3.475 1.00 0.00 O ATOM 220 NE2 GLN A 16 -4.372 10.946 2.582 1.00 0.00 N ATOM 0 HA GLN A 16 -2.156 12.083 2.000 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.279 14.341 2.058 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.287 14.335 0.305 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.473 13.636 1.058 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.684 12.238 0.355 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.924 10.514 1.774 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -4.462 10.425 3.455 1.00 0.00 H new ATOM 229 N MET A 17 -1.373 12.583 -1.159 1.00 0.00 N ATOM 230 CA MET A 17 -1.171 11.959 -2.463 1.00 0.00 C ATOM 231 C MET A 17 -0.164 10.810 -2.378 1.00 0.00 C ATOM 232 O MET A 17 -0.448 9.715 -2.870 1.00 0.00 O ATOM 233 CB MET A 17 -0.710 13.031 -3.466 1.00 0.00 C ATOM 234 CG MET A 17 -1.774 13.331 -4.525 1.00 0.00 C ATOM 235 SD MET A 17 -1.618 12.346 -6.034 1.00 0.00 S ATOM 236 CE MET A 17 -2.871 13.161 -7.057 1.00 0.00 C ATOM 0 H MET A 17 -1.012 13.536 -1.114 1.00 0.00 H new ATOM 0 HA MET A 17 -2.113 11.530 -2.805 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.467 13.948 -2.929 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.204 12.697 -3.957 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.760 13.159 -4.092 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.721 14.388 -4.787 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.913 12.679 -8.034 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.844 13.083 -6.572 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.611 14.212 -7.182 1.00 0.00 H new ATOM 245 N ALA A 18 0.961 11.020 -1.676 1.00 0.00 N ATOM 246 CA ALA A 18 1.919 9.944 -1.440 1.00 0.00 C ATOM 247 C ALA A 18 1.312 8.810 -0.601 1.00 0.00 C ATOM 248 O ALA A 18 1.755 7.662 -0.716 1.00 0.00 O ATOM 249 CB ALA A 18 3.175 10.524 -0.781 1.00 0.00 C ATOM 0 H ALA A 18 1.222 11.918 -1.268 1.00 0.00 H new ATOM 0 HA ALA A 18 2.192 9.501 -2.398 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.894 9.725 -0.602 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.619 11.271 -1.439 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.906 10.989 0.167 1.00 0.00 H new ATOM 255 N ARG A 19 0.278 9.112 0.187 1.00 0.00 N ATOM 256 CA ARG A 19 -0.439 8.131 1.010 1.00 0.00 C ATOM 257 C ARG A 19 -1.448 7.330 0.203 1.00 0.00 C ATOM 258 O ARG A 19 -1.431 6.110 0.301 1.00 0.00 O ATOM 259 CB ARG A 19 -1.091 8.799 2.219 1.00 0.00 C ATOM 260 CG ARG A 19 -1.225 7.800 3.389 1.00 0.00 C ATOM 261 CD ARG A 19 -0.806 8.444 4.717 1.00 0.00 C ATOM 262 NE ARG A 19 -0.326 7.439 5.682 1.00 0.00 N ATOM 263 CZ ARG A 19 0.179 7.689 6.884 1.00 0.00 C ATOM 264 NH1 ARG A 19 0.235 8.911 7.363 1.00 0.00 N ATOM 265 NH2 ARG A 19 0.638 6.708 7.627 1.00 0.00 N ATOM 0 H ARG A 19 -0.092 10.059 0.274 1.00 0.00 H new ATOM 0 HA ARG A 19 0.300 7.420 1.379 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.495 9.656 2.533 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.075 9.179 1.944 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.256 7.453 3.459 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.607 6.924 3.195 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.021 9.177 4.534 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.652 8.983 5.143 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.387 6.461 5.400 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.114 9.693 6.808 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.628 9.078 8.289 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.607 5.749 7.281 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.025 6.905 8.550 1.00 0.00 H new ATOM 279 N TYR A 20 -2.277 7.988 -0.614 1.00 0.00 N ATOM 280 CA TYR A 20 -3.248 7.368 -1.516 1.00 0.00 C ATOM 281 C TYR A 20 -2.576 6.287 -2.386 1.00 0.00 C ATOM 282 O TYR A 20 -3.067 5.160 -2.464 1.00 0.00 O ATOM 283 CB TYR A 20 -3.871 8.470 -2.390 1.00 0.00 C ATOM 284 CG TYR A 20 -5.246 8.956 -1.935 1.00 0.00 C ATOM 285 CD1 TYR A 20 -5.411 9.546 -0.668 1.00 0.00 C ATOM 286 CD2 TYR A 20 -6.355 8.834 -2.798 1.00 0.00 C ATOM 287 CE1 TYR A 20 -6.663 10.007 -0.265 1.00 0.00 C ATOM 288 CE2 TYR A 20 -7.617 9.301 -2.394 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.773 9.885 -1.129 1.00 0.00 C ATOM 290 OH TYR A 20 -9.011 10.294 -0.732 1.00 0.00 O ATOM 0 H TYR A 20 -2.289 9.007 -0.666 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.028 6.875 -0.936 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.191 9.322 -2.414 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.953 8.099 -3.412 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.564 9.642 -0.005 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.234 8.381 -3.771 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.784 10.458 0.709 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.465 9.210 -3.056 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.655 10.136 -1.454 1.00 0.00 H new ATOM 300 N TYR A 21 -1.431 6.627 -2.983 1.00 0.00 N ATOM 301 CA TYR A 21 -0.656 5.726 -3.834 1.00 0.00 C ATOM 302 C TYR A 21 -0.047 4.545 -3.055 1.00 0.00 C ATOM 303 O TYR A 21 -0.121 3.395 -3.492 1.00 0.00 O ATOM 304 CB TYR A 21 0.430 6.558 -4.525 1.00 0.00 C ATOM 305 CG TYR A 21 0.850 6.006 -5.863 1.00 0.00 C ATOM 306 CD1 TYR A 21 0.002 6.182 -6.974 1.00 0.00 C ATOM 307 CD2 TYR A 21 2.086 5.344 -6.014 1.00 0.00 C ATOM 308 CE1 TYR A 21 0.395 5.716 -8.241 1.00 0.00 C ATOM 309 CE2 TYR A 21 2.491 4.889 -7.287 1.00 0.00 C ATOM 310 CZ TYR A 21 1.646 5.084 -8.405 1.00 0.00 C ATOM 311 OH TYR A 21 2.033 4.695 -9.651 1.00 0.00 O ATOM 0 H TYR A 21 -1.011 7.551 -2.886 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.319 5.272 -4.570 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.066 7.577 -4.659 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.302 6.615 -3.874 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -0.951 6.675 -6.852 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.722 5.185 -5.156 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.261 5.842 -9.090 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.443 4.393 -7.407 1.00 0.00 H new ATOM 0 HH TYR A 21 2.918 4.276 -9.603 1.00 0.00 H new ATOM 321 N SER A 22 0.520 4.816 -1.870 1.00 0.00 N ATOM 322 CA SER A 22 1.061 3.778 -0.980 1.00 0.00 C ATOM 323 C SER A 22 -0.038 2.840 -0.487 1.00 0.00 C ATOM 324 O SER A 22 0.119 1.621 -0.483 1.00 0.00 O ATOM 325 CB SER A 22 1.779 4.412 0.221 1.00 0.00 C ATOM 326 OG SER A 22 3.165 4.162 0.178 1.00 0.00 O ATOM 0 H SER A 22 0.616 5.762 -1.501 1.00 0.00 H new ATOM 0 HA SER A 22 1.778 3.195 -1.558 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.601 5.487 0.228 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.364 4.014 1.147 1.00 0.00 H new ATOM 0 HG SER A 22 3.597 4.578 0.953 1.00 0.00 H new ATOM 332 N ALA A 23 -1.184 3.414 -0.094 1.00 0.00 N ATOM 333 CA ALA A 23 -2.368 2.685 0.319 1.00 0.00 C ATOM 334 C ALA A 23 -2.874 1.786 -0.800 1.00 0.00 C ATOM 335 O ALA A 23 -3.123 0.622 -0.526 1.00 0.00 O ATOM 336 CB ALA A 23 -3.459 3.658 0.792 1.00 0.00 C ATOM 0 H ALA A 23 -1.305 4.426 -0.057 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.101 2.043 1.158 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.341 3.095 1.098 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.088 4.238 1.636 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.724 4.332 -0.023 1.00 0.00 H new ATOM 342 N LEU A 24 -2.933 2.259 -2.057 1.00 0.00 N ATOM 343 CA LEU A 24 -3.223 1.430 -3.229 1.00 0.00 C ATOM 344 C LEU A 24 -2.274 0.221 -3.288 1.00 0.00 C ATOM 345 O LEU A 24 -2.741 -0.911 -3.400 1.00 0.00 O ATOM 346 CB LEU A 24 -3.185 2.330 -4.485 1.00 0.00 C ATOM 347 CG LEU A 24 -2.829 1.624 -5.807 1.00 0.00 C ATOM 348 CD1 LEU A 24 -3.962 0.714 -6.292 1.00 0.00 C ATOM 349 CD2 LEU A 24 -2.479 2.637 -6.902 1.00 0.00 C ATOM 0 H LEU A 24 -2.778 3.241 -2.285 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.222 0.999 -3.169 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.160 2.803 -4.599 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.462 3.128 -4.315 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.955 1.005 -5.603 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.670 0.236 -7.227 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.162 -0.050 -5.541 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.862 1.308 -6.454 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.232 2.107 -7.822 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.332 3.292 -7.078 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.623 3.233 -6.586 1.00 0.00 H new ATOM 361 N ARG A 25 -0.960 0.439 -3.174 1.00 0.00 N ATOM 362 CA ARG A 25 0.020 -0.654 -3.203 1.00 0.00 C ATOM 363 C ARG A 25 -0.230 -1.681 -2.096 1.00 0.00 C ATOM 364 O ARG A 25 -0.303 -2.884 -2.369 1.00 0.00 O ATOM 365 CB ARG A 25 1.453 -0.083 -3.143 1.00 0.00 C ATOM 366 CG ARG A 25 2.301 -0.558 -4.325 1.00 0.00 C ATOM 367 CD ARG A 25 2.528 -2.079 -4.314 1.00 0.00 C ATOM 368 NE ARG A 25 3.963 -2.413 -4.320 1.00 0.00 N ATOM 369 CZ ARG A 25 4.500 -3.599 -4.566 1.00 0.00 C ATOM 370 NH1 ARG A 25 3.763 -4.647 -4.856 1.00 0.00 N ATOM 371 NH2 ARG A 25 5.803 -3.741 -4.516 1.00 0.00 N ATOM 0 H ARG A 25 -0.548 1.365 -3.060 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.098 -1.188 -4.146 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.411 1.006 -3.140 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.927 -0.387 -2.210 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.811 -0.274 -5.257 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.265 -0.050 -4.304 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.057 -2.511 -3.431 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.046 -2.526 -5.184 1.00 0.00 H new ATOM 0 HE ARG A 25 4.610 -1.652 -4.113 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.747 -4.561 -4.897 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.206 -5.547 -5.041 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.395 -2.942 -4.289 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.224 -4.651 -4.704 1.00 0.00 H new ATOM 385 N ARG A 26 -0.383 -1.210 -0.852 1.00 0.00 N ATOM 386 CA ARG A 26 -0.671 -2.066 0.305 1.00 0.00 C ATOM 387 C ARG A 26 -2.030 -2.778 0.175 1.00 0.00 C ATOM 388 O ARG A 26 -2.137 -3.955 0.515 1.00 0.00 O ATOM 389 CB ARG A 26 -0.589 -1.242 1.607 1.00 0.00 C ATOM 390 CG ARG A 26 0.013 -2.099 2.731 1.00 0.00 C ATOM 391 CD ARG A 26 -0.305 -1.533 4.122 1.00 0.00 C ATOM 392 NE ARG A 26 0.035 -2.504 5.180 1.00 0.00 N ATOM 393 CZ ARG A 26 -0.136 -2.355 6.483 1.00 0.00 C ATOM 394 NH1 ARG A 26 -0.589 -1.231 6.999 1.00 0.00 N ATOM 395 NH2 ARG A 26 0.130 -3.343 7.307 1.00 0.00 N ATOM 0 H ARG A 26 -0.310 -0.220 -0.619 1.00 0.00 H new ATOM 0 HA ARG A 26 0.086 -2.849 0.340 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.023 -0.354 1.448 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.583 -0.898 1.893 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.372 -3.116 2.657 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.094 -2.158 2.602 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.252 -0.610 4.279 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.364 -1.280 4.182 1.00 0.00 H new ATOM 0 HE ARG A 26 0.446 -3.385 4.873 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.818 -0.446 6.389 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.711 -1.146 8.008 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.471 -4.233 6.943 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.004 -3.220 8.311 1.00 0.00 H new ATOM 409 N TYR A 27 -3.033 -2.090 -0.371 1.00 0.00 N ATOM 410 CA TYR A 27 -4.375 -2.586 -0.659 1.00 0.00 C ATOM 411 C TYR A 27 -4.351 -3.742 -1.658 1.00 0.00 C ATOM 412 O TYR A 27 -4.947 -4.782 -1.392 1.00 0.00 O ATOM 413 CB TYR A 27 -5.238 -1.414 -1.162 1.00 0.00 C ATOM 414 CG TYR A 27 -6.675 -1.745 -1.503 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.528 -2.217 -0.492 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.166 -1.535 -2.809 1.00 0.00 C ATOM 417 CE1 TYR A 27 -8.870 -2.506 -0.785 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.517 -1.811 -3.104 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.367 -2.312 -2.091 1.00 0.00 C ATOM 420 OH TYR A 27 -10.661 -2.640 -2.356 1.00 0.00 O ATOM 0 H TYR A 27 -2.921 -1.112 -0.640 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.812 -2.988 0.255 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.237 -0.635 -0.400 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.763 -0.994 -2.048 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.152 -2.358 0.510 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.508 -1.164 -3.581 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.523 -2.878 -0.009 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -8.901 -1.641 -4.099 1.00 0.00 H new ATOM 0 HH TYR A 27 -10.861 -2.450 -3.297 1.00 0.00 H new ATOM 430 N ILE A 28 -3.612 -3.612 -2.768 1.00 0.00 N ATOM 431 CA ILE A 28 -3.409 -4.707 -3.728 1.00 0.00 C ATOM 432 C ILE A 28 -2.756 -5.931 -3.072 1.00 0.00 C ATOM 433 O ILE A 28 -3.211 -7.058 -3.291 1.00 0.00 O ATOM 434 CB ILE A 28 -2.599 -4.218 -4.952 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.395 -3.219 -5.820 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.105 -5.377 -5.835 1.00 0.00 C ATOM 437 CD1 ILE A 28 -4.808 -3.662 -6.240 1.00 0.00 C ATOM 0 H ILE A 28 -3.138 -2.746 -3.026 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.391 -5.026 -4.078 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.731 -3.707 -4.535 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.478 -2.280 -5.273 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -2.818 -3.012 -6.722 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.543 -4.977 -6.679 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.462 -6.033 -5.248 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.960 -5.943 -6.204 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -5.269 -2.881 -6.845 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.743 -4.581 -6.822 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -5.414 -3.837 -5.351 1.00 0.00 H new ATOM 448 N ASN A 29 -1.721 -5.724 -2.245 1.00 0.00 N ATOM 449 CA ASN A 29 -1.121 -6.813 -1.473 1.00 0.00 C ATOM 450 C ASN A 29 -2.172 -7.481 -0.574 1.00 0.00 C ATOM 451 O ASN A 29 -2.351 -8.695 -0.639 1.00 0.00 O ATOM 452 CB ASN A 29 0.087 -6.289 -0.679 1.00 0.00 C ATOM 453 CG ASN A 29 0.999 -7.422 -0.218 1.00 0.00 C ATOM 454 OD1 ASN A 29 0.633 -8.256 0.596 1.00 0.00 O ATOM 455 ND2 ASN A 29 2.221 -7.472 -0.703 1.00 0.00 N ATOM 0 H ASN A 29 -1.286 -4.814 -2.096 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.756 -7.583 -2.153 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.655 -5.595 -1.298 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.264 -5.729 0.188 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.861 -8.206 -0.399 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.529 -6.777 -1.383 1.00 0.00 H new ATOM 462 N MET A 30 -2.920 -6.682 0.197 1.00 0.00 N ATOM 463 CA MET A 30 -3.984 -7.159 1.083 1.00 0.00 C ATOM 464 C MET A 30 -5.093 -7.924 0.334 1.00 0.00 C ATOM 465 O MET A 30 -5.584 -8.936 0.834 1.00 0.00 O ATOM 466 CB MET A 30 -4.569 -5.974 1.872 1.00 0.00 C ATOM 467 CG MET A 30 -5.316 -6.471 3.112 1.00 0.00 C ATOM 468 SD MET A 30 -6.517 -5.304 3.817 1.00 0.00 S ATOM 469 CE MET A 30 -7.706 -5.219 2.447 1.00 0.00 C ATOM 0 H MET A 30 -2.799 -5.669 0.222 1.00 0.00 H new ATOM 0 HA MET A 30 -3.538 -7.875 1.774 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.768 -5.297 2.170 1.00 0.00 H new ATOM 0 HB3 MET A 30 -5.247 -5.405 1.236 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.838 -7.393 2.856 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.584 -6.722 3.880 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.677 -4.900 2.827 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.354 -4.504 1.704 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.802 -6.203 1.987 1.00 0.00 H new