USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 205 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 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot -36:sc= 0.163 USER MOD Single : A 28 ASN : amide:sc= -0.236 X(o=-0.24,f=-0.081) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.0933 F(o=-1.2,f=-0.093) USER MOD Single : A 31 SER OG : rot 78:sc= 0.0326 USER MOD Single : A 34 ASN : amide:sc= -0.0297 X(o=-0.03,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 155:sc= -0.151 (180deg=-0.616) USER MOD Single : A 38 LYS NZ :NH3+ -120:sc= -0.299 (180deg=-1.76!) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 170 N VAL A 13 -2.815 -14.088 -11.014 1.00 71.43 N ATOM 171 CA VAL A 13 -3.042 -13.907 -12.443 1.00 14.00 C ATOM 172 C VAL A 13 -2.025 -14.690 -13.265 1.00 41.32 C ATOM 173 O VAL A 13 -2.287 -15.057 -14.410 1.00 52.20 O ATOM 174 CB VAL A 13 -2.971 -12.420 -12.838 1.00 62.03 C ATOM 175 CG1 VAL A 13 -3.251 -12.248 -14.323 1.00 73.14 C ATOM 176 CG2 VAL A 13 -3.944 -11.600 -12.005 1.00 73.21 C ATOM 0 HA VAL A 13 -4.042 -14.284 -12.655 1.00 14.00 H new ATOM 0 HB VAL A 13 -1.963 -12.057 -12.638 1.00 62.03 H new ATOM 0 HG11 VAL A 13 -3.196 -11.191 -14.583 1.00 73.14 H new ATOM 0 HG12 VAL A 13 -2.511 -12.802 -14.899 1.00 73.14 H new ATOM 0 HG13 VAL A 13 -4.247 -12.627 -14.552 1.00 73.14 H new ATOM 0 HG21 VAL A 13 -3.880 -10.552 -12.298 1.00 73.21 H new ATOM 0 HG22 VAL A 13 -4.959 -11.962 -12.170 1.00 73.21 H new ATOM 0 HG23 VAL A 13 -3.691 -11.698 -10.949 1.00 73.21 H new ATOM 186 N ALA A 14 -0.862 -14.942 -12.673 1.00 33.32 N ATOM 187 CA ALA A 14 0.195 -15.684 -13.349 1.00 75.03 C ATOM 188 C ALA A 14 -0.237 -17.119 -13.632 1.00 64.21 C ATOM 189 O ALA A 14 -0.283 -17.548 -14.785 1.00 51.24 O ATOM 190 CB ALA A 14 1.467 -15.668 -12.516 1.00 4.31 C ATOM 0 H ALA A 14 -0.628 -14.643 -11.726 1.00 33.32 H new ATOM 0 HA ALA A 14 0.394 -15.197 -14.304 1.00 75.03 H new ATOM 0 HB1 ALA A 14 2.248 -16.226 -13.033 1.00 4.31 H new ATOM 0 HB2 ALA A 14 1.793 -14.638 -12.370 1.00 4.31 H new ATOM 0 HB3 ALA A 14 1.273 -16.128 -11.547 1.00 4.31 H new ATOM 196 N TYR A 15 -0.550 -17.857 -12.573 1.00 71.21 N ATOM 197 CA TYR A 15 -0.974 -19.246 -12.708 1.00 14.43 C ATOM 198 C TYR A 15 -2.300 -19.340 -13.458 1.00 25.11 C ATOM 199 O TYR A 15 -2.611 -20.366 -14.064 1.00 3.44 O ATOM 200 CB TYR A 15 -1.108 -19.896 -11.330 1.00 12.23 C ATOM 201 CG TYR A 15 0.189 -20.464 -10.800 1.00 32.03 C ATOM 202 CD1 TYR A 15 0.836 -21.502 -11.459 1.00 32.21 C ATOM 203 CD2 TYR A 15 0.767 -19.964 -9.640 1.00 10.34 C ATOM 204 CE1 TYR A 15 2.021 -22.025 -10.978 1.00 73.21 C ATOM 205 CE2 TYR A 15 1.952 -20.479 -9.152 1.00 63.45 C ATOM 206 CZ TYR A 15 2.575 -21.510 -9.825 1.00 21.10 C ATOM 207 OH TYR A 15 3.755 -22.028 -9.342 1.00 43.51 O ATOM 0 H TYR A 15 -0.518 -17.517 -11.612 1.00 71.21 H new ATOM 0 HA TYR A 15 -0.214 -19.778 -13.281 1.00 14.43 H new ATOM 0 HB2 TYR A 15 -1.487 -19.157 -10.624 1.00 12.23 H new ATOM 0 HB3 TYR A 15 -1.849 -20.694 -11.384 1.00 12.23 H new ATOM 0 HD1 TYR A 15 0.405 -21.907 -12.363 1.00 32.21 H new ATOM 0 HD2 TYR A 15 0.281 -19.158 -9.110 1.00 10.34 H new ATOM 0 HE1 TYR A 15 2.511 -22.833 -11.502 1.00 73.21 H new ATOM 0 HE2 TYR A 15 2.388 -20.077 -8.249 1.00 63.45 H new ATOM 0 HH TYR A 15 4.010 -21.553 -8.523 1.00 43.51 H new ATOM 217 N TRP A 16 -3.075 -18.263 -13.413 1.00 30.03 N ATOM 218 CA TRP A 16 -4.367 -18.223 -14.088 1.00 50.24 C ATOM 219 C TRP A 16 -4.190 -18.019 -15.589 1.00 75.21 C ATOM 220 O TRP A 16 -4.656 -18.826 -16.394 1.00 14.21 O ATOM 221 CB TRP A 16 -5.235 -17.105 -13.508 1.00 44.21 C ATOM 222 CG TRP A 16 -6.468 -17.606 -12.819 1.00 65.42 C ATOM 223 CD1 TRP A 16 -6.541 -18.169 -11.577 1.00 62.30 C ATOM 224 CD2 TRP A 16 -7.803 -17.592 -13.335 1.00 31.13 C ATOM 225 NE1 TRP A 16 -7.842 -18.506 -11.289 1.00 44.24 N ATOM 226 CE2 TRP A 16 -8.636 -18.161 -12.351 1.00 65.21 C ATOM 227 CE3 TRP A 16 -8.377 -17.152 -14.530 1.00 73.14 C ATOM 228 CZ2 TRP A 16 -10.009 -18.302 -12.529 1.00 52.42 C ATOM 229 CZ3 TRP A 16 -9.741 -17.292 -14.706 1.00 22.52 C ATOM 230 CH2 TRP A 16 -10.545 -17.862 -13.710 1.00 24.45 C ATOM 0 H TRP A 16 -2.832 -17.406 -12.916 1.00 30.03 H new ATOM 0 HA TRP A 16 -4.864 -19.180 -13.926 1.00 50.24 H new ATOM 0 HB2 TRP A 16 -4.643 -16.525 -12.800 1.00 44.21 H new ATOM 0 HB3 TRP A 16 -5.526 -16.427 -14.311 1.00 44.21 H new ATOM 0 HD1 TRP A 16 -5.700 -18.326 -10.918 1.00 62.30 H new ATOM 0 HE1 TRP A 16 -8.164 -18.942 -10.425 1.00 44.24 H new ATOM 0 HE3 TRP A 16 -7.766 -16.710 -15.303 1.00 73.14 H new ATOM 0 HZ2 TRP A 16 -10.630 -18.743 -11.763 1.00 52.42 H new ATOM 0 HZ3 TRP A 16 -10.195 -16.956 -15.627 1.00 22.52 H new ATOM 0 HH2 TRP A 16 -11.608 -17.956 -13.877 1.00 24.45 H new ATOM 241 N VAL A 17 -3.514 -16.936 -15.960 1.00 34.34 N ATOM 242 CA VAL A 17 -3.275 -16.628 -17.364 1.00 53.14 C ATOM 243 C VAL A 17 -2.399 -17.690 -18.019 1.00 10.02 C ATOM 244 O VAL A 17 -2.726 -18.208 -19.086 1.00 22.34 O ATOM 245 CB VAL A 17 -2.605 -15.251 -17.531 1.00 22.25 C ATOM 246 CG1 VAL A 17 -2.332 -14.964 -18.999 1.00 53.51 C ATOM 247 CG2 VAL A 17 -3.469 -14.160 -16.917 1.00 34.54 C ATOM 0 H VAL A 17 -3.122 -16.257 -15.307 1.00 34.34 H new ATOM 0 HA VAL A 17 -4.249 -16.612 -17.854 1.00 53.14 H new ATOM 0 HB VAL A 17 -1.650 -15.265 -17.005 1.00 22.25 H new ATOM 0 HG11 VAL A 17 -1.859 -13.987 -19.097 1.00 53.51 H new ATOM 0 HG12 VAL A 17 -1.670 -15.730 -19.403 1.00 53.51 H new ATOM 0 HG13 VAL A 17 -3.272 -14.969 -19.552 1.00 53.51 H new ATOM 0 HG21 VAL A 17 -2.980 -13.194 -17.044 1.00 34.54 H new ATOM 0 HG22 VAL A 17 -4.440 -14.143 -17.412 1.00 34.54 H new ATOM 0 HG23 VAL A 17 -3.607 -14.360 -15.854 1.00 34.54 H new ATOM 257 N GLY A 18 -1.283 -18.010 -17.371 1.00 21.20 N ATOM 258 CA GLY A 18 -0.376 -19.010 -17.905 1.00 12.23 C ATOM 259 C GLY A 18 -1.059 -20.341 -18.148 1.00 50.01 C ATOM 260 O GLY A 18 -0.628 -21.123 -18.996 1.00 52.20 O ATOM 0 H GLY A 18 -0.991 -17.595 -16.486 1.00 21.20 H new ATOM 0 HA2 GLY A 18 0.050 -18.647 -18.841 1.00 12.23 H new ATOM 0 HA3 GLY A 18 0.453 -19.152 -17.211 1.00 12.23 H new ATOM 264 N LYS A 19 -2.127 -20.602 -17.402 1.00 1.53 N ATOM 265 CA LYS A 19 -2.872 -21.848 -17.539 1.00 44.52 C ATOM 266 C LYS A 19 -3.745 -21.824 -18.789 1.00 55.02 C ATOM 267 O LYS A 19 -3.846 -22.819 -19.506 1.00 42.25 O ATOM 268 CB LYS A 19 -3.740 -22.086 -16.302 1.00 24.14 C ATOM 269 CG LYS A 19 -4.696 -23.257 -16.446 1.00 21.40 C ATOM 270 CD LYS A 19 -6.136 -22.789 -16.574 1.00 63.20 C ATOM 271 CE LYS A 19 -7.094 -23.963 -16.702 1.00 73.22 C ATOM 272 NZ LYS A 19 -8.310 -23.604 -17.484 1.00 64.12 N ATOM 0 H LYS A 19 -2.497 -19.966 -16.695 1.00 1.53 H new ATOM 0 HA LYS A 19 -2.155 -22.663 -17.633 1.00 44.52 H new ATOM 0 HB2 LYS A 19 -3.093 -22.260 -15.442 1.00 24.14 H new ATOM 0 HB3 LYS A 19 -4.314 -21.183 -16.092 1.00 24.14 H new ATOM 0 HG2 LYS A 19 -4.424 -23.844 -17.323 1.00 21.40 H new ATOM 0 HG3 LYS A 19 -4.601 -23.914 -15.581 1.00 21.40 H new ATOM 0 HD2 LYS A 19 -6.405 -22.192 -15.702 1.00 63.20 H new ATOM 0 HD3 LYS A 19 -6.233 -22.142 -17.446 1.00 63.20 H new ATOM 0 HE2 LYS A 19 -6.584 -24.797 -17.185 1.00 73.22 H new ATOM 0 HE3 LYS A 19 -7.388 -24.302 -15.709 1.00 73.22 H new ATOM 0 HZ1 LYS A 19 -8.938 -24.431 -17.549 1.00 64.12 H new ATOM 0 HZ2 LYS A 19 -8.810 -22.825 -17.010 1.00 64.12 H new ATOM 0 HZ3 LYS A 19 -8.032 -23.305 -18.440 1.00 64.12 H new ATOM 286 N ALA A 20 -4.375 -20.681 -19.044 1.00 64.54 N ATOM 287 CA ALA A 20 -5.237 -20.528 -20.210 1.00 2.14 C ATOM 288 C ALA A 20 -4.421 -20.518 -21.498 1.00 55.12 C ATOM 289 O ALA A 20 -4.708 -21.268 -22.432 1.00 60.22 O ATOM 290 CB ALA A 20 -6.059 -19.253 -20.093 1.00 73.23 C ATOM 0 H ALA A 20 -4.304 -19.848 -18.459 1.00 64.54 H new ATOM 0 HA ALA A 20 -5.914 -21.382 -20.247 1.00 2.14 H new ATOM 0 HB1 ALA A 20 -6.698 -19.151 -20.970 1.00 73.23 H new ATOM 0 HB2 ALA A 20 -6.677 -19.300 -19.197 1.00 73.23 H new ATOM 0 HB3 ALA A 20 -5.391 -18.394 -20.029 1.00 73.23 H new ATOM 296 N LEU A 21 -3.405 -19.664 -21.543 1.00 52.41 N ATOM 297 CA LEU A 21 -2.548 -19.555 -22.718 1.00 61.45 C ATOM 298 C LEU A 21 -1.644 -20.777 -22.847 1.00 63.13 C ATOM 299 O LEU A 21 -1.254 -21.160 -23.950 1.00 22.05 O ATOM 300 CB LEU A 21 -1.700 -18.285 -22.640 1.00 43.12 C ATOM 301 CG LEU A 21 -0.453 -18.364 -21.759 1.00 4.32 C ATOM 302 CD1 LEU A 21 0.748 -18.819 -22.573 1.00 25.10 C ATOM 303 CD2 LEU A 21 -0.176 -17.018 -21.104 1.00 73.02 C ATOM 0 H LEU A 21 -3.154 -19.036 -20.779 1.00 52.41 H new ATOM 0 HA LEU A 21 -3.187 -19.503 -23.600 1.00 61.45 H new ATOM 0 HB2 LEU A 21 -1.390 -18.016 -23.650 1.00 43.12 H new ATOM 0 HB3 LEU A 21 -2.329 -17.474 -22.273 1.00 43.12 H new ATOM 0 HG LEU A 21 -0.633 -19.098 -20.974 1.00 4.32 H new ATOM 0 HD11 LEU A 21 1.626 -18.869 -21.929 1.00 25.10 H new ATOM 0 HD12 LEU A 21 0.550 -19.805 -22.994 1.00 25.10 H new ATOM 0 HD13 LEU A 21 0.930 -18.110 -23.380 1.00 25.10 H new ATOM 0 HD21 LEU A 21 0.715 -17.093 -20.481 1.00 73.02 H new ATOM 0 HD22 LEU A 21 -0.017 -16.264 -21.875 1.00 73.02 H new ATOM 0 HD23 LEU A 21 -1.027 -16.732 -20.487 1.00 73.02 H new ATOM 355 N SER A 25 -4.358 -25.947 -26.857 1.00 63.53 N ATOM 356 CA SER A 25 -4.752 -25.386 -28.144 1.00 61.22 C ATOM 357 C SER A 25 -4.097 -24.026 -28.367 1.00 71.42 C ATOM 358 O SER A 25 -3.572 -23.747 -29.445 1.00 65.50 O ATOM 359 CB SER A 25 -6.274 -25.251 -28.221 1.00 2.23 C ATOM 360 OG SER A 25 -6.779 -24.534 -27.107 1.00 63.23 O ATOM 0 HA SER A 25 -4.415 -26.065 -28.927 1.00 61.22 H new ATOM 0 HB2 SER A 25 -6.551 -24.739 -29.143 1.00 2.23 H new ATOM 0 HB3 SER A 25 -6.729 -26.241 -28.257 1.00 2.23 H new ATOM 0 HG SER A 25 -6.261 -24.765 -26.307 1.00 63.23 H new ATOM 366 N ASP A 26 -4.133 -23.184 -27.341 1.00 32.14 N ATOM 367 CA ASP A 26 -3.543 -21.853 -27.422 1.00 61.15 C ATOM 368 C ASP A 26 -2.062 -21.937 -27.778 1.00 4.44 C ATOM 369 O ASP A 26 -1.563 -21.158 -28.591 1.00 25.35 O ATOM 370 CB ASP A 26 -3.721 -21.110 -26.097 1.00 73.44 C ATOM 371 CG ASP A 26 -5.134 -21.218 -25.559 1.00 34.40 C ATOM 372 OD1 ASP A 26 -5.426 -22.207 -24.854 1.00 54.13 O ATOM 373 OD2 ASP A 26 -5.949 -20.315 -25.843 1.00 4.31 O ATOM 0 H ASP A 26 -4.565 -23.399 -26.442 1.00 32.14 H new ATOM 0 HA ASP A 26 -4.057 -21.302 -28.209 1.00 61.15 H new ATOM 0 HB2 ASP A 26 -3.024 -21.512 -25.362 1.00 73.44 H new ATOM 0 HB3 ASP A 26 -3.467 -20.059 -26.236 1.00 73.44 H new ATOM 378 N VAL A 27 -1.363 -22.885 -27.162 1.00 31.22 N ATOM 379 CA VAL A 27 0.061 -23.071 -27.413 1.00 2.43 C ATOM 380 C VAL A 27 0.313 -23.518 -28.848 1.00 53.44 C ATOM 381 O VAL A 27 1.335 -23.181 -29.444 1.00 25.54 O ATOM 382 CB VAL A 27 0.670 -24.107 -26.450 1.00 4.12 C ATOM 383 CG1 VAL A 27 2.184 -24.143 -26.593 1.00 24.53 C ATOM 384 CG2 VAL A 27 0.269 -23.801 -25.015 1.00 3.42 C ATOM 0 H VAL A 27 -1.760 -23.536 -26.485 1.00 31.22 H new ATOM 0 HA VAL A 27 0.540 -22.106 -27.247 1.00 2.43 H new ATOM 0 HB VAL A 27 0.281 -25.091 -26.709 1.00 4.12 H new ATOM 0 HG11 VAL A 27 2.597 -24.881 -25.905 1.00 24.53 H new ATOM 0 HG12 VAL A 27 2.447 -24.414 -27.616 1.00 24.53 H new ATOM 0 HG13 VAL A 27 2.595 -23.160 -26.361 1.00 24.53 H new ATOM 0 HG21 VAL A 27 0.708 -24.543 -24.348 1.00 3.42 H new ATOM 0 HG22 VAL A 27 0.628 -22.809 -24.741 1.00 3.42 H new ATOM 0 HG23 VAL A 27 -0.817 -23.831 -24.926 1.00 3.42 H new ATOM 394 N ASN A 28 -0.628 -24.277 -29.399 1.00 75.43 N ATOM 395 CA ASN A 28 -0.509 -24.771 -30.766 1.00 71.13 C ATOM 396 C ASN A 28 -0.368 -23.615 -31.752 1.00 12.01 C ATOM 397 O ASN A 28 0.507 -23.628 -32.617 1.00 72.12 O ATOM 398 CB ASN A 28 -1.727 -25.622 -31.132 1.00 11.13 C ATOM 399 CG ASN A 28 -1.355 -27.056 -31.453 1.00 60.41 C ATOM 400 OD1 ASN A 28 -2.009 -27.996 -31.000 1.00 13.42 O ATOM 401 ND2 ASN A 28 -0.299 -27.232 -32.239 1.00 1.32 N ATOM 0 H ASN A 28 -1.482 -24.564 -28.920 1.00 75.43 H new ATOM 0 HA ASN A 28 0.388 -25.388 -30.825 1.00 71.13 H new ATOM 0 HB2 ASN A 28 -2.437 -25.610 -30.305 1.00 11.13 H new ATOM 0 HB3 ASN A 28 -2.231 -25.179 -31.991 1.00 11.13 H new ATOM 0 HD21 ASN A 28 -0.001 -28.175 -32.489 1.00 1.32 H new ATOM 0 HD22 ASN A 28 0.214 -26.424 -32.592 1.00 1.32 H new ATOM 408 N GLN A 29 -1.235 -22.617 -31.613 1.00 32.30 N ATOM 409 CA GLN A 29 -1.207 -21.454 -32.491 1.00 51.33 C ATOM 410 C GLN A 29 0.038 -20.610 -32.238 1.00 21.31 C ATOM 411 O GLN A 29 0.705 -20.174 -33.175 1.00 41.33 O ATOM 412 CB GLN A 29 -2.463 -20.604 -32.288 1.00 21.33 C ATOM 413 CG GLN A 29 -3.585 -20.935 -33.259 1.00 1.32 C ATOM 414 CD GLN A 29 -3.974 -22.399 -33.224 1.00 71.44 C ATOM 415 OE1 GLN A 29 -4.081 -22.956 -32.023 1.00 12.42 O flip ATOM 416 NE2 GLN A 29 -4.176 -23.025 -34.266 1.00 51.34 N flip ATOM 0 H GLN A 29 -1.965 -22.591 -30.901 1.00 32.30 H new ATOM 0 HA GLN A 29 -1.180 -21.809 -33.521 1.00 51.33 H new ATOM 0 HB2 GLN A 29 -2.824 -20.741 -31.269 1.00 21.33 H new ATOM 0 HB3 GLN A 29 -2.200 -19.551 -32.394 1.00 21.33 H new ATOM 0 HG2 GLN A 29 -4.457 -20.326 -33.022 1.00 1.32 H new ATOM 0 HG3 GLN A 29 -3.276 -20.669 -34.270 1.00 1.32 H new ATOM 0 HE21 GLN A 29 -4.083 -22.558 -35.168 1.00 51.34 H new ATOM 0 HE22 GLN A 29 -4.437 -24.010 -34.227 1.00 51.34 H new ATOM 425 N ALA A 30 0.345 -20.385 -30.965 1.00 0.14 N ATOM 426 CA ALA A 30 1.511 -19.595 -30.588 1.00 71.31 C ATOM 427 C ALA A 30 2.801 -20.276 -31.031 1.00 65.20 C ATOM 428 O ALA A 30 3.830 -19.623 -31.209 1.00 34.20 O ATOM 429 CB ALA A 30 1.525 -19.359 -29.085 1.00 65.11 C ATOM 0 H ALA A 30 -0.198 -20.739 -30.177 1.00 0.14 H new ATOM 0 HA ALA A 30 1.447 -18.632 -31.095 1.00 71.31 H new ATOM 0 HB1 ALA A 30 2.401 -18.768 -28.818 1.00 65.11 H new ATOM 0 HB2 ALA A 30 0.622 -18.823 -28.792 1.00 65.11 H new ATOM 0 HB3 ALA A 30 1.562 -20.317 -28.567 1.00 65.11 H new ATOM 435 N SER A 31 2.741 -21.592 -31.207 1.00 35.44 N ATOM 436 CA SER A 31 3.906 -22.363 -31.624 1.00 41.45 C ATOM 437 C SER A 31 4.244 -22.087 -33.087 1.00 35.33 C ATOM 438 O SER A 31 5.404 -22.156 -33.491 1.00 4.22 O ATOM 439 CB SER A 31 3.656 -23.858 -31.420 1.00 12.12 C ATOM 440 OG SER A 31 4.123 -24.284 -30.152 1.00 31.33 O ATOM 0 H SER A 31 1.897 -22.147 -31.067 1.00 35.44 H new ATOM 0 HA SER A 31 4.752 -22.057 -31.009 1.00 41.45 H new ATOM 0 HB2 SER A 31 2.590 -24.067 -31.508 1.00 12.12 H new ATOM 0 HB3 SER A 31 4.157 -24.424 -32.205 1.00 12.12 H new ATOM 0 HG SER A 31 3.483 -24.014 -29.460 1.00 31.33 H new ATOM 446 N ARG A 32 3.220 -21.776 -33.875 1.00 11.40 N ATOM 447 CA ARG A 32 3.406 -21.491 -35.293 1.00 4.04 C ATOM 448 C ARG A 32 3.935 -20.074 -35.498 1.00 35.22 C ATOM 449 O ARG A 32 4.783 -19.836 -36.358 1.00 72.11 O ATOM 450 CB ARG A 32 2.088 -21.670 -36.048 1.00 43.22 C ATOM 451 CG ARG A 32 2.140 -21.182 -37.487 1.00 13.43 C ATOM 452 CD ARG A 32 1.481 -19.819 -37.636 1.00 62.15 C ATOM 453 NE ARG A 32 0.046 -19.929 -37.881 1.00 74.01 N ATOM 454 CZ ARG A 32 -0.796 -18.905 -37.791 1.00 22.12 C ATOM 455 NH1 ARG A 32 -0.347 -17.701 -37.464 1.00 32.15 N ATOM 456 NH2 ARG A 32 -2.089 -19.084 -38.028 1.00 61.45 N ATOM 0 H ARG A 32 2.253 -21.715 -33.556 1.00 11.40 H new ATOM 0 HA ARG A 32 4.140 -22.194 -35.686 1.00 4.04 H new ATOM 0 HB2 ARG A 32 1.815 -22.725 -36.041 1.00 43.22 H new ATOM 0 HB3 ARG A 32 1.300 -21.133 -35.519 1.00 43.22 H new ATOM 0 HG2 ARG A 32 3.178 -21.124 -37.816 1.00 13.43 H new ATOM 0 HG3 ARG A 32 1.640 -21.902 -38.135 1.00 13.43 H new ATOM 0 HD2 ARG A 32 1.651 -19.234 -36.732 1.00 62.15 H new ATOM 0 HD3 ARG A 32 1.949 -19.278 -38.459 1.00 62.15 H new ATOM 0 HE ARG A 32 -0.331 -20.842 -38.135 1.00 74.01 H new ATOM 0 HH11 ARG A 32 0.646 -17.560 -37.281 1.00 32.15 H new ATOM 0 HH12 ARG A 32 -0.995 -16.916 -37.395 1.00 32.15 H new ATOM 0 HH21 ARG A 32 -2.438 -20.009 -38.280 1.00 61.45 H new ATOM 0 HH22 ARG A 32 -2.734 -18.297 -37.958 1.00 61.45 H new ATOM 470 N ILE A 33 3.427 -19.138 -34.703 1.00 31.30 N ATOM 471 CA ILE A 33 3.848 -17.746 -34.797 1.00 51.04 C ATOM 472 C ILE A 33 5.284 -17.572 -34.316 1.00 23.22 C ATOM 473 O ILE A 33 5.980 -16.646 -34.729 1.00 65.15 O ATOM 474 CB ILE A 33 2.928 -16.823 -33.977 1.00 0.22 C ATOM 475 CG1 ILE A 33 1.463 -17.072 -34.341 1.00 50.31 C ATOM 476 CG2 ILE A 33 3.297 -15.365 -34.209 1.00 30.20 C ATOM 477 CD1 ILE A 33 0.489 -16.261 -33.515 1.00 52.03 C ATOM 0 H ILE A 33 2.723 -19.319 -33.987 1.00 31.30 H new ATOM 0 HA ILE A 33 3.784 -17.468 -35.849 1.00 51.04 H new ATOM 0 HB ILE A 33 3.063 -17.048 -32.919 1.00 0.22 H new ATOM 0 HG12 ILE A 33 1.314 -16.839 -35.395 1.00 50.31 H new ATOM 0 HG13 ILE A 33 1.240 -18.131 -34.214 1.00 50.31 H new ATOM 0 HG21 ILE A 33 2.638 -14.725 -33.623 1.00 30.20 H new ATOM 0 HG22 ILE A 33 4.330 -15.198 -33.904 1.00 30.20 H new ATOM 0 HG23 ILE A 33 3.188 -15.126 -35.267 1.00 30.20 H new ATOM 0 HD11 ILE A 33 -0.530 -16.488 -33.827 1.00 52.03 H new ATOM 0 HD12 ILE A 33 0.610 -16.511 -32.461 1.00 52.03 H new ATOM 0 HD13 ILE A 33 0.685 -15.199 -33.661 1.00 52.03 H new ATOM 489 N ASN A 34 5.722 -18.471 -33.440 1.00 31.00 N ATOM 490 CA ASN A 34 7.077 -18.418 -32.903 1.00 34.15 C ATOM 491 C ASN A 34 8.100 -18.799 -33.968 1.00 72.41 C ATOM 492 O ASN A 34 9.026 -18.040 -34.254 1.00 31.33 O ATOM 493 CB ASN A 34 7.206 -19.352 -31.697 1.00 44.25 C ATOM 494 CG ASN A 34 7.506 -18.601 -30.414 1.00 61.42 C ATOM 495 OD1 ASN A 34 8.516 -18.853 -29.756 1.00 52.02 O ATOM 496 ND2 ASN A 34 6.627 -17.674 -30.052 1.00 43.03 N ATOM 0 H ASN A 34 5.158 -19.245 -33.087 1.00 31.00 H new ATOM 0 HA ASN A 34 7.276 -17.395 -32.585 1.00 34.15 H new ATOM 0 HB2 ASN A 34 6.281 -19.916 -31.577 1.00 44.25 H new ATOM 0 HB3 ASN A 34 7.999 -20.076 -31.885 1.00 44.25 H new ATOM 0 HD21 ASN A 34 6.775 -17.137 -29.198 1.00 43.03 H new ATOM 0 HD22 ASN A 34 5.804 -17.499 -30.628 1.00 43.03 H new ATOM 503 N ARG A 35 7.925 -19.980 -34.553 1.00 21.03 N ATOM 504 CA ARG A 35 8.833 -20.463 -35.586 1.00 41.42 C ATOM 505 C ARG A 35 8.920 -19.469 -36.741 1.00 2.33 C ATOM 506 O ARG A 35 9.923 -19.413 -37.452 1.00 64.13 O ATOM 507 CB ARG A 35 8.370 -21.825 -36.106 1.00 24.01 C ATOM 508 CG ARG A 35 6.910 -21.852 -36.528 1.00 25.11 C ATOM 509 CD ARG A 35 6.517 -23.211 -37.085 1.00 33.33 C ATOM 510 NE ARG A 35 5.948 -23.109 -38.426 1.00 63.41 N ATOM 511 CZ ARG A 35 5.276 -24.092 -39.016 1.00 42.41 C ATOM 512 NH1 ARG A 35 5.089 -25.243 -38.386 1.00 20.11 N ATOM 513 NH2 ARG A 35 4.789 -23.923 -40.239 1.00 1.12 N ATOM 0 H ARG A 35 7.163 -20.620 -34.329 1.00 21.03 H new ATOM 0 HA ARG A 35 9.824 -20.568 -35.143 1.00 41.42 H new ATOM 0 HB2 ARG A 35 8.990 -22.110 -36.956 1.00 24.01 H new ATOM 0 HB3 ARG A 35 8.529 -22.574 -35.330 1.00 24.01 H new ATOM 0 HG2 ARG A 35 6.278 -21.611 -35.673 1.00 25.11 H new ATOM 0 HG3 ARG A 35 6.733 -21.084 -37.281 1.00 25.11 H new ATOM 0 HD2 ARG A 35 7.393 -23.859 -37.111 1.00 33.33 H new ATOM 0 HD3 ARG A 35 5.793 -23.680 -36.419 1.00 33.33 H new ATOM 0 HE ARG A 35 6.073 -22.236 -38.938 1.00 63.41 H new ATOM 0 HH11 ARG A 35 5.461 -25.376 -37.446 1.00 20.11 H new ATOM 0 HH12 ARG A 35 4.573 -25.996 -38.841 1.00 20.11 H new ATOM 0 HH21 ARG A 35 4.930 -23.038 -40.727 1.00 1.12 H new ATOM 0 HH22 ARG A 35 4.273 -24.678 -40.691 1.00 1.12 H new ATOM 527 N LYS A 36 7.862 -18.685 -36.921 1.00 62.54 N ATOM 528 CA LYS A 36 7.818 -17.693 -37.988 1.00 51.33 C ATOM 529 C LYS A 36 8.797 -16.555 -37.714 1.00 74.32 C ATOM 530 O LYS A 36 9.469 -16.068 -38.623 1.00 54.34 O ATOM 531 CB LYS A 36 6.400 -17.135 -38.136 1.00 22.42 C ATOM 532 CG LYS A 36 6.124 -16.528 -39.500 1.00 63.24 C ATOM 533 CD LYS A 36 5.562 -17.558 -40.466 1.00 22.33 C ATOM 534 CE LYS A 36 4.772 -16.900 -41.586 1.00 12.42 C ATOM 535 NZ LYS A 36 5.632 -16.027 -42.433 1.00 33.42 N ATOM 0 H LYS A 36 7.023 -18.718 -36.341 1.00 62.54 H new ATOM 0 HA LYS A 36 8.108 -18.183 -38.917 1.00 51.33 H new ATOM 0 HB2 LYS A 36 5.683 -17.935 -37.952 1.00 22.42 H new ATOM 0 HB3 LYS A 36 6.235 -16.377 -37.370 1.00 22.42 H new ATOM 0 HG2 LYS A 36 5.419 -15.703 -39.396 1.00 63.24 H new ATOM 0 HG3 LYS A 36 7.045 -16.111 -39.907 1.00 63.24 H new ATOM 0 HD2 LYS A 36 6.378 -18.143 -40.890 1.00 22.33 H new ATOM 0 HD3 LYS A 36 4.919 -18.252 -39.925 1.00 22.33 H new ATOM 0 HE2 LYS A 36 4.312 -17.669 -42.207 1.00 12.42 H new ATOM 0 HE3 LYS A 36 3.962 -16.308 -41.160 1.00 12.42 H new ATOM 0 HZ1 LYS A 36 5.056 -15.597 -43.185 1.00 33.42 H new ATOM 0 HZ2 LYS A 36 6.051 -15.278 -41.846 1.00 33.42 H new ATOM 0 HZ3 LYS A 36 6.390 -16.596 -42.860 1.00 33.42 H new ATOM 549 N LYS A 37 8.873 -16.137 -36.455 1.00 64.43 N ATOM 550 CA LYS A 37 9.772 -15.059 -36.060 1.00 30.41 C ATOM 551 C LYS A 37 11.204 -15.566 -35.926 1.00 63.41 C ATOM 552 O LYS A 37 12.143 -14.945 -36.424 1.00 42.21 O ATOM 553 CB LYS A 37 9.312 -14.444 -34.736 1.00 51.25 C ATOM 554 CG LYS A 37 8.145 -13.484 -34.886 1.00 15.45 C ATOM 555 CD LYS A 37 8.322 -12.250 -34.016 1.00 64.31 C ATOM 556 CE LYS A 37 6.998 -11.542 -33.776 1.00 40.32 C ATOM 557 NZ LYS A 37 6.043 -12.394 -33.015 1.00 51.13 N ATOM 0 H LYS A 37 8.323 -16.528 -35.691 1.00 64.43 H new ATOM 0 HA LYS A 37 9.747 -14.295 -36.837 1.00 30.41 H new ATOM 0 HB2 LYS A 37 9.028 -15.244 -34.052 1.00 51.25 H new ATOM 0 HB3 LYS A 37 10.149 -13.917 -34.279 1.00 51.25 H new ATOM 0 HG2 LYS A 37 8.051 -13.184 -35.930 1.00 15.45 H new ATOM 0 HG3 LYS A 37 7.219 -13.991 -34.616 1.00 15.45 H new ATOM 0 HD2 LYS A 37 8.760 -12.537 -33.060 1.00 64.31 H new ATOM 0 HD3 LYS A 37 9.021 -11.564 -34.494 1.00 64.31 H new ATOM 0 HE2 LYS A 37 7.175 -10.617 -33.228 1.00 40.32 H new ATOM 0 HE3 LYS A 37 6.555 -11.266 -34.733 1.00 40.32 H new ATOM 0 HZ1 LYS A 37 5.362 -11.789 -32.513 1.00 51.13 H new ATOM 0 HZ2 LYS A 37 5.533 -13.017 -33.673 1.00 51.13 H new ATOM 0 HZ3 LYS A 37 6.566 -12.972 -32.326 1.00 51.13 H new ATOM 571 N LYS A 38 11.365 -16.700 -35.252 1.00 3.01 N ATOM 572 CA LYS A 38 12.683 -17.293 -35.055 1.00 14.04 C ATOM 573 C LYS A 38 13.140 -18.032 -36.308 1.00 50.33 C ATOM 574 O LYS A 38 14.234 -18.596 -36.344 1.00 70.12 O ATOM 575 CB LYS A 38 12.659 -18.254 -33.864 1.00 10.23 C ATOM 576 CG LYS A 38 12.492 -17.558 -32.524 1.00 3.10 C ATOM 577 CD LYS A 38 12.573 -18.543 -31.370 1.00 73.20 C ATOM 578 CE LYS A 38 14.011 -18.941 -31.076 1.00 1.22 C ATOM 579 NZ LYS A 38 14.422 -20.147 -31.847 1.00 12.05 N ATOM 0 H LYS A 38 10.599 -17.227 -34.833 1.00 3.01 H new ATOM 0 HA LYS A 38 13.389 -16.488 -34.851 1.00 14.04 H new ATOM 0 HB2 LYS A 38 11.844 -18.966 -33.998 1.00 10.23 H new ATOM 0 HB3 LYS A 38 13.585 -18.828 -33.853 1.00 10.23 H new ATOM 0 HG2 LYS A 38 13.264 -16.798 -32.409 1.00 3.10 H new ATOM 0 HG3 LYS A 38 11.532 -17.043 -32.498 1.00 3.10 H new ATOM 0 HD2 LYS A 38 12.128 -18.099 -30.480 1.00 73.20 H new ATOM 0 HD3 LYS A 38 11.990 -19.433 -31.608 1.00 73.20 H new ATOM 0 HE2 LYS A 38 14.674 -18.111 -31.319 1.00 1.22 H new ATOM 0 HE3 LYS A 38 14.123 -19.136 -30.009 1.00 1.22 H new ATOM 0 HZ1 LYS A 38 14.696 -20.904 -31.188 1.00 12.05 H new ATOM 0 HZ2 LYS A 38 13.628 -20.471 -32.435 1.00 12.05 H new ATOM 0 HZ3 LYS A 38 15.230 -19.910 -32.457 1.00 12.05 H new ATOM 593 N HIS A 39 12.296 -18.023 -37.336 1.00 25.23 N ATOM 594 CA HIS A 39 12.616 -18.691 -38.593 1.00 13.05 C ATOM 595 C HIS A 39 12.930 -20.166 -38.360 1.00 4.44 C ATOM 596 O HIS A 39 12.651 -20.708 -37.290 1.00 31.20 O ATOM 597 CB HIS A 39 13.802 -18.006 -39.272 1.00 13.42 C ATOM 598 CG HIS A 39 14.065 -18.501 -40.661 1.00 14.34 C ATOM 599 ND1 HIS A 39 15.279 -19.021 -41.057 1.00 53.40 N ATOM 600 CD2 HIS A 39 13.261 -18.555 -41.748 1.00 53.12 C ATOM 601 CE1 HIS A 39 15.211 -19.371 -42.329 1.00 32.42 C ATOM 602 NE2 HIS A 39 13.997 -19.100 -42.772 1.00 15.33 N ATOM 0 H HIS A 39 11.387 -17.561 -37.323 1.00 25.23 H new ATOM 0 HA HIS A 39 11.745 -18.622 -39.244 1.00 13.05 H new ATOM 0 HB2 HIS A 39 13.620 -16.932 -39.306 1.00 13.42 H new ATOM 0 HB3 HIS A 39 14.695 -18.158 -38.666 1.00 13.42 H new ATOM 0 HD2 HIS A 39 12.232 -18.230 -41.801 1.00 53.12 H new ATOM 0 HE1 HIS A 39 16.012 -19.805 -42.908 1.00 32.42 H new ATOM 0 HE2 HIS A 39 13.660 -19.268 -43.720 1.00 15.33 H new