USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=4 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 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.261 X(o=-0.26,f=-0.081) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.0586 F(o=-3.1!,f=-0.059) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 170 N VAL A 13 -4.169 -13.612 -11.856 1.00 42.12 N ATOM 171 CA VAL A 13 -3.023 -14.073 -12.630 1.00 63.33 C ATOM 172 C VAL A 13 -2.704 -15.532 -12.324 1.00 72.41 C ATOM 173 O VAL A 13 -2.331 -16.297 -13.213 1.00 54.25 O ATOM 174 CB VAL A 13 -1.774 -13.217 -12.349 1.00 41.22 C ATOM 175 CG1 VAL A 13 -1.941 -11.822 -12.932 1.00 44.23 C ATOM 176 CG2 VAL A 13 -1.500 -13.149 -10.854 1.00 70.43 C ATOM 0 HA VAL A 13 -3.292 -13.975 -13.682 1.00 63.33 H new ATOM 0 HB VAL A 13 -0.917 -13.687 -12.831 1.00 41.22 H new ATOM 0 HG11 VAL A 13 -1.049 -11.231 -12.724 1.00 44.23 H new ATOM 0 HG12 VAL A 13 -2.086 -11.893 -14.010 1.00 44.23 H new ATOM 0 HG13 VAL A 13 -2.808 -11.340 -12.481 1.00 44.23 H new ATOM 0 HG21 VAL A 13 -0.614 -12.540 -10.674 1.00 70.43 H new ATOM 0 HG22 VAL A 13 -2.356 -12.703 -10.347 1.00 70.43 H new ATOM 0 HG23 VAL A 13 -1.334 -14.155 -10.468 1.00 70.43 H new ATOM 186 N ALA A 14 -2.854 -15.912 -11.059 1.00 73.34 N ATOM 187 CA ALA A 14 -2.585 -17.281 -10.636 1.00 12.33 C ATOM 188 C ALA A 14 -3.535 -18.262 -11.314 1.00 31.23 C ATOM 189 O ALA A 14 -3.110 -19.294 -11.834 1.00 1.02 O ATOM 190 CB ALA A 14 -2.696 -17.396 -9.123 1.00 23.14 C ATOM 0 H ALA A 14 -3.160 -15.291 -10.310 1.00 73.34 H new ATOM 0 HA ALA A 14 -1.568 -17.535 -10.936 1.00 12.33 H new ATOM 0 HB1 ALA A 14 -2.493 -18.423 -8.820 1.00 23.14 H new ATOM 0 HB2 ALA A 14 -1.973 -16.730 -8.653 1.00 23.14 H new ATOM 0 HB3 ALA A 14 -3.702 -17.118 -8.810 1.00 23.14 H new ATOM 196 N TYR A 15 -4.822 -17.935 -11.304 1.00 14.22 N ATOM 197 CA TYR A 15 -5.833 -18.790 -11.915 1.00 51.53 C ATOM 198 C TYR A 15 -5.669 -18.828 -13.432 1.00 31.24 C ATOM 199 O TYR A 15 -6.049 -19.801 -14.083 1.00 43.04 O ATOM 200 CB TYR A 15 -7.235 -18.295 -11.555 1.00 51.13 C ATOM 201 CG TYR A 15 -8.054 -19.305 -10.784 1.00 71.20 C ATOM 202 CD1 TYR A 15 -8.642 -20.388 -11.427 1.00 22.04 C ATOM 203 CD2 TYR A 15 -8.241 -19.177 -9.413 1.00 52.54 C ATOM 204 CE1 TYR A 15 -9.392 -21.313 -10.726 1.00 65.33 C ATOM 205 CE2 TYR A 15 -8.988 -20.098 -8.705 1.00 10.42 C ATOM 206 CZ TYR A 15 -9.561 -21.164 -9.366 1.00 33.03 C ATOM 207 OH TYR A 15 -10.307 -22.083 -8.664 1.00 12.14 O ATOM 0 H TYR A 15 -5.190 -17.084 -10.879 1.00 14.22 H new ATOM 0 HA TYR A 15 -5.701 -19.800 -11.527 1.00 51.53 H new ATOM 0 HB2 TYR A 15 -7.149 -17.383 -10.964 1.00 51.13 H new ATOM 0 HB3 TYR A 15 -7.765 -18.033 -12.471 1.00 51.13 H new ATOM 0 HD1 TYR A 15 -8.511 -20.509 -12.492 1.00 22.04 H new ATOM 0 HD2 TYR A 15 -7.794 -18.343 -8.892 1.00 52.54 H new ATOM 0 HE1 TYR A 15 -9.843 -22.148 -11.241 1.00 65.33 H new ATOM 0 HE2 TYR A 15 -9.123 -19.984 -7.640 1.00 10.42 H new ATOM 0 HH TYR A 15 -10.327 -21.833 -7.717 1.00 12.14 H new ATOM 217 N TRP A 16 -5.101 -17.763 -13.985 1.00 65.54 N ATOM 218 CA TRP A 16 -4.885 -17.675 -15.425 1.00 42.42 C ATOM 219 C TRP A 16 -3.662 -18.483 -15.843 1.00 62.24 C ATOM 220 O TRP A 16 -3.759 -19.394 -16.666 1.00 40.54 O ATOM 221 CB TRP A 16 -4.715 -16.214 -15.847 1.00 24.21 C ATOM 222 CG TRP A 16 -4.733 -16.019 -17.333 1.00 12.02 C ATOM 223 CD1 TRP A 16 -3.841 -16.521 -18.237 1.00 30.13 C ATOM 224 CD2 TRP A 16 -5.690 -15.267 -18.086 1.00 53.53 C ATOM 225 NE1 TRP A 16 -4.186 -16.126 -19.507 1.00 3.02 N ATOM 226 CE2 TRP A 16 -5.317 -15.356 -19.442 1.00 21.33 C ATOM 227 CE3 TRP A 16 -6.827 -14.528 -17.749 1.00 11.54 C ATOM 228 CZ2 TRP A 16 -6.040 -14.734 -20.455 1.00 52.45 C ATOM 229 CZ3 TRP A 16 -7.544 -13.910 -18.756 1.00 4.11 C ATOM 230 CH2 TRP A 16 -7.149 -14.016 -20.096 1.00 62.51 C ATOM 0 H TRP A 16 -4.782 -16.949 -13.459 1.00 65.54 H new ATOM 0 HA TRP A 16 -5.760 -18.091 -15.925 1.00 42.42 H new ATOM 0 HB2 TRP A 16 -5.512 -15.619 -15.400 1.00 24.21 H new ATOM 0 HB3 TRP A 16 -3.773 -15.836 -15.449 1.00 24.21 H new ATOM 0 HD1 TRP A 16 -2.990 -17.138 -17.990 1.00 30.13 H new ATOM 0 HE1 TRP A 16 -3.682 -16.367 -20.360 1.00 3.02 H new ATOM 0 HE3 TRP A 16 -7.140 -14.441 -16.719 1.00 11.54 H new ATOM 0 HZ2 TRP A 16 -5.737 -14.815 -21.488 1.00 52.45 H new ATOM 0 HZ3 TRP A 16 -8.424 -13.336 -18.506 1.00 4.11 H new ATOM 0 HH2 TRP A 16 -7.730 -13.522 -20.860 1.00 62.51 H new ATOM 241 N VAL A 17 -2.510 -18.146 -15.271 1.00 54.42 N ATOM 242 CA VAL A 17 -1.268 -18.842 -15.584 1.00 51.20 C ATOM 243 C VAL A 17 -1.431 -20.350 -15.434 1.00 24.24 C ATOM 244 O VAL A 17 -1.138 -21.112 -16.355 1.00 1.45 O ATOM 245 CB VAL A 17 -0.116 -18.368 -14.679 1.00 2.14 C ATOM 246 CG1 VAL A 17 1.177 -19.084 -15.040 1.00 53.22 C ATOM 247 CG2 VAL A 17 0.054 -16.860 -14.779 1.00 44.42 C ATOM 0 H VAL A 17 -2.412 -17.395 -14.588 1.00 54.42 H new ATOM 0 HA VAL A 17 -1.026 -18.607 -16.620 1.00 51.20 H new ATOM 0 HB VAL A 17 -0.363 -18.615 -13.647 1.00 2.14 H new ATOM 0 HG11 VAL A 17 1.980 -18.736 -14.390 1.00 53.22 H new ATOM 0 HG12 VAL A 17 1.046 -20.158 -14.911 1.00 53.22 H new ATOM 0 HG13 VAL A 17 1.433 -18.871 -16.078 1.00 53.22 H new ATOM 0 HG21 VAL A 17 0.872 -16.542 -14.133 1.00 44.42 H new ATOM 0 HG22 VAL A 17 0.279 -16.587 -15.810 1.00 44.42 H new ATOM 0 HG23 VAL A 17 -0.867 -16.368 -14.466 1.00 44.42 H new ATOM 257 N GLY A 18 -1.901 -20.776 -14.265 1.00 5.22 N ATOM 258 CA GLY A 18 -2.095 -22.192 -14.015 1.00 25.13 C ATOM 259 C GLY A 18 -3.040 -22.833 -15.011 1.00 42.25 C ATOM 260 O GLY A 18 -2.916 -24.017 -15.323 1.00 71.35 O ATOM 0 H GLY A 18 -2.151 -20.165 -13.487 1.00 5.22 H new ATOM 0 HA2 GLY A 18 -1.131 -22.700 -14.055 1.00 25.13 H new ATOM 0 HA3 GLY A 18 -2.487 -22.329 -13.007 1.00 25.13 H new ATOM 264 N LYS A 19 -3.989 -22.049 -15.512 1.00 62.23 N ATOM 265 CA LYS A 19 -4.960 -22.546 -16.479 1.00 54.15 C ATOM 266 C LYS A 19 -4.333 -22.673 -17.864 1.00 73.51 C ATOM 267 O LYS A 19 -4.556 -23.658 -18.568 1.00 53.44 O ATOM 268 CB LYS A 19 -6.172 -21.613 -16.541 1.00 32.32 C ATOM 269 CG LYS A 19 -7.305 -22.027 -15.618 1.00 12.24 C ATOM 270 CD LYS A 19 -8.567 -21.225 -15.889 1.00 41.13 C ATOM 271 CE LYS A 19 -9.464 -21.922 -16.901 1.00 24.32 C ATOM 272 NZ LYS A 19 -9.427 -21.252 -18.230 1.00 3.31 N ATOM 0 H LYS A 19 -4.106 -21.067 -15.264 1.00 62.23 H new ATOM 0 HA LYS A 19 -5.285 -23.534 -16.154 1.00 54.15 H new ATOM 0 HB2 LYS A 19 -5.856 -20.602 -16.284 1.00 32.32 H new ATOM 0 HB3 LYS A 19 -6.543 -21.580 -17.566 1.00 32.32 H new ATOM 0 HG2 LYS A 19 -7.513 -23.089 -15.749 1.00 12.24 H new ATOM 0 HG3 LYS A 19 -7.000 -21.888 -14.581 1.00 12.24 H new ATOM 0 HD2 LYS A 19 -9.113 -21.078 -14.957 1.00 41.13 H new ATOM 0 HD3 LYS A 19 -8.298 -20.236 -16.260 1.00 41.13 H new ATOM 0 HE2 LYS A 19 -9.151 -22.960 -17.009 1.00 24.32 H new ATOM 0 HE3 LYS A 19 -10.489 -21.935 -16.529 1.00 24.32 H new ATOM 0 HZ1 LYS A 19 -10.051 -21.757 -18.891 1.00 3.31 H new ATOM 0 HZ2 LYS A 19 -9.750 -20.268 -18.132 1.00 3.31 H new ATOM 0 HZ3 LYS A 19 -8.454 -21.262 -18.597 1.00 3.31 H new ATOM 286 N ALA A 20 -3.547 -21.673 -18.247 1.00 51.32 N ATOM 287 CA ALA A 20 -2.885 -21.675 -19.546 1.00 32.32 C ATOM 288 C ALA A 20 -1.845 -22.787 -19.629 1.00 44.13 C ATOM 289 O ALA A 20 -1.937 -23.675 -20.478 1.00 22.34 O ATOM 290 CB ALA A 20 -2.239 -20.324 -19.812 1.00 1.25 C ATOM 0 H ALA A 20 -3.353 -20.850 -17.676 1.00 51.32 H new ATOM 0 HA ALA A 20 -3.639 -21.860 -20.311 1.00 32.32 H new ATOM 0 HB1 ALA A 20 -1.749 -20.341 -20.785 1.00 1.25 H new ATOM 0 HB2 ALA A 20 -3.004 -19.547 -19.804 1.00 1.25 H new ATOM 0 HB3 ALA A 20 -1.501 -20.115 -19.038 1.00 1.25 H new ATOM 296 N LEU A 21 -0.855 -22.732 -18.745 1.00 43.22 N ATOM 297 CA LEU A 21 0.205 -23.734 -18.719 1.00 73.33 C ATOM 298 C LEU A 21 -0.375 -25.135 -18.550 1.00 71.04 C ATOM 299 O LEU A 21 0.200 -26.117 -19.019 1.00 52.51 O ATOM 300 CB LEU A 21 1.188 -23.437 -17.586 1.00 12.23 C ATOM 301 CG LEU A 21 0.688 -23.727 -16.170 1.00 72.21 C ATOM 302 CD1 LEU A 21 1.013 -25.159 -15.772 1.00 42.52 C ATOM 303 CD2 LEU A 21 1.294 -22.745 -15.178 1.00 71.04 C ATOM 0 H LEU A 21 -0.764 -22.004 -18.036 1.00 43.22 H new ATOM 0 HA LEU A 21 0.734 -23.692 -19.671 1.00 73.33 H new ATOM 0 HB2 LEU A 21 2.094 -24.019 -17.756 1.00 12.23 H new ATOM 0 HB3 LEU A 21 1.469 -22.385 -17.642 1.00 12.23 H new ATOM 0 HG LEU A 21 -0.395 -23.604 -16.156 1.00 72.21 H new ATOM 0 HD11 LEU A 21 0.650 -25.347 -14.762 1.00 42.52 H new ATOM 0 HD12 LEU A 21 0.530 -25.848 -16.465 1.00 42.52 H new ATOM 0 HD13 LEU A 21 2.092 -25.309 -15.804 1.00 42.52 H new ATOM 0 HD21 LEU A 21 0.927 -22.967 -14.176 1.00 71.04 H new ATOM 0 HD22 LEU A 21 2.380 -22.835 -15.195 1.00 71.04 H new ATOM 0 HD23 LEU A 21 1.010 -21.729 -15.452 1.00 71.04 H new ATOM 355 N SER A 25 -1.576 -26.093 -24.825 1.00 34.02 N ATOM 356 CA SER A 25 -2.061 -25.884 -26.184 1.00 74.51 C ATOM 357 C SER A 25 -1.840 -24.441 -26.624 1.00 40.44 C ATOM 358 O SER A 25 -1.553 -24.173 -27.791 1.00 41.23 O ATOM 359 CB SER A 25 -3.547 -26.236 -26.278 1.00 14.03 C ATOM 360 OG SER A 25 -3.758 -27.331 -27.152 1.00 33.23 O ATOM 0 HA SER A 25 -1.497 -26.538 -26.849 1.00 74.51 H new ATOM 0 HB2 SER A 25 -3.930 -26.479 -25.287 1.00 14.03 H new ATOM 0 HB3 SER A 25 -4.107 -25.371 -26.633 1.00 14.03 H new ATOM 0 HG SER A 25 -4.715 -27.537 -27.193 1.00 33.23 H new ATOM 366 N ASP A 26 -1.976 -23.514 -25.682 1.00 63.20 N ATOM 367 CA ASP A 26 -1.790 -22.097 -25.971 1.00 2.13 C ATOM 368 C ASP A 26 -0.377 -21.826 -26.477 1.00 65.21 C ATOM 369 O ASP A 26 -0.184 -21.106 -27.457 1.00 71.41 O ATOM 370 CB ASP A 26 -2.066 -21.259 -24.721 1.00 73.51 C ATOM 371 CG ASP A 26 -3.352 -21.663 -24.027 1.00 14.51 C ATOM 372 OD1 ASP A 26 -4.437 -21.323 -24.544 1.00 1.51 O ATOM 373 OD2 ASP A 26 -3.274 -22.317 -22.966 1.00 75.31 O ATOM 0 H ASP A 26 -2.214 -23.719 -24.712 1.00 63.20 H new ATOM 0 HA ASP A 26 -2.497 -21.815 -26.752 1.00 2.13 H new ATOM 0 HB2 ASP A 26 -1.233 -21.363 -24.026 1.00 73.51 H new ATOM 0 HB3 ASP A 26 -2.121 -20.206 -24.997 1.00 73.51 H new ATOM 378 N VAL A 27 0.610 -22.407 -25.802 1.00 21.23 N ATOM 379 CA VAL A 27 2.006 -22.229 -26.183 1.00 1.12 C ATOM 380 C VAL A 27 2.279 -22.818 -27.562 1.00 54.13 C ATOM 381 O VAL A 27 3.105 -22.304 -28.315 1.00 75.25 O ATOM 382 CB VAL A 27 2.955 -22.883 -25.161 1.00 12.01 C ATOM 383 CG1 VAL A 27 4.398 -22.499 -25.450 1.00 60.52 C ATOM 384 CG2 VAL A 27 2.564 -22.490 -23.744 1.00 71.12 C ATOM 0 H VAL A 27 0.468 -23.005 -24.988 1.00 21.23 H new ATOM 0 HA VAL A 27 2.193 -21.155 -26.206 1.00 1.12 H new ATOM 0 HB VAL A 27 2.867 -23.966 -25.251 1.00 12.01 H new ATOM 0 HG11 VAL A 27 5.054 -22.970 -24.718 1.00 60.52 H new ATOM 0 HG12 VAL A 27 4.671 -22.835 -26.450 1.00 60.52 H new ATOM 0 HG13 VAL A 27 4.505 -21.416 -25.389 1.00 60.52 H new ATOM 0 HG21 VAL A 27 3.245 -22.961 -23.035 1.00 71.12 H new ATOM 0 HG22 VAL A 27 2.622 -21.407 -23.638 1.00 71.12 H new ATOM 0 HG23 VAL A 27 1.545 -22.821 -23.543 1.00 71.12 H new ATOM 394 N ASN A 28 1.578 -23.899 -27.887 1.00 34.51 N ATOM 395 CA ASN A 28 1.744 -24.559 -29.177 1.00 30.42 C ATOM 396 C ASN A 28 1.451 -23.596 -30.323 1.00 12.33 C ATOM 397 O ASN A 28 2.220 -23.501 -31.278 1.00 42.14 O ATOM 398 CB ASN A 28 0.824 -25.778 -29.272 1.00 55.22 C ATOM 399 CG ASN A 28 1.594 -27.073 -29.439 1.00 24.13 C ATOM 400 OD1 ASN A 28 1.302 -28.071 -28.780 1.00 23.30 O ATOM 401 ND2 ASN A 28 2.585 -27.062 -30.323 1.00 23.33 N ATOM 0 H ASN A 28 0.889 -24.337 -27.275 1.00 34.51 H new ATOM 0 HA ASN A 28 2.780 -24.887 -29.258 1.00 30.42 H new ATOM 0 HB2 ASN A 28 0.210 -25.837 -28.373 1.00 55.22 H new ATOM 0 HB3 ASN A 28 0.144 -25.652 -30.115 1.00 55.22 H new ATOM 0 HD21 ASN A 28 3.140 -27.904 -30.478 1.00 23.33 H new ATOM 0 HD22 ASN A 28 2.792 -26.212 -30.847 1.00 23.33 H new ATOM 408 N GLN A 29 0.334 -22.883 -30.218 1.00 51.11 N ATOM 409 CA GLN A 29 -0.061 -21.927 -31.246 1.00 5.42 C ATOM 410 C GLN A 29 0.885 -20.730 -31.268 1.00 31.14 C ATOM 411 O GLN A 29 1.311 -20.283 -32.332 1.00 2.12 O ATOM 412 CB GLN A 29 -1.496 -21.453 -31.008 1.00 64.52 C ATOM 413 CG GLN A 29 -2.535 -22.251 -31.780 1.00 3.30 C ATOM 414 CD GLN A 29 -3.094 -23.410 -30.979 1.00 62.12 C ATOM 415 OE1 GLN A 29 -2.209 -24.252 -30.459 1.00 53.25 O flip ATOM 416 NE2 GLN A 29 -4.308 -23.548 -30.829 1.00 64.22 N flip ATOM 0 H GLN A 29 -0.313 -22.949 -29.432 1.00 51.11 H new ATOM 0 HA GLN A 29 -0.007 -22.428 -32.212 1.00 5.42 H new ATOM 0 HB2 GLN A 29 -1.719 -21.516 -29.943 1.00 64.52 H new ATOM 0 HB3 GLN A 29 -1.574 -20.403 -31.288 1.00 64.52 H new ATOM 0 HG2 GLN A 29 -3.351 -21.590 -32.073 1.00 3.30 H new ATOM 0 HG3 GLN A 29 -2.087 -22.631 -32.698 1.00 3.30 H new ATOM 0 HE21 GLN A 29 -4.953 -22.877 -31.246 1.00 64.22 H new ATOM 0 HE22 GLN A 29 -4.669 -24.333 -30.287 1.00 64.22 H new ATOM 425 N ALA A 30 1.208 -20.216 -30.085 1.00 62.14 N ATOM 426 CA ALA A 30 2.104 -19.072 -29.969 1.00 24.40 C ATOM 427 C ALA A 30 3.507 -19.422 -30.455 1.00 73.23 C ATOM 428 O ALA A 30 4.278 -18.543 -30.839 1.00 22.11 O ATOM 429 CB ALA A 30 2.150 -18.582 -28.529 1.00 51.04 C ATOM 0 H ALA A 30 0.863 -20.574 -29.194 1.00 62.14 H new ATOM 0 HA ALA A 30 1.717 -18.273 -30.602 1.00 24.40 H new ATOM 0 HB1 ALA A 30 2.823 -17.727 -28.457 1.00 51.04 H new ATOM 0 HB2 ALA A 30 1.150 -18.284 -28.214 1.00 51.04 H new ATOM 0 HB3 ALA A 30 2.510 -19.383 -27.883 1.00 51.04 H new ATOM 435 N SER A 31 3.830 -20.711 -30.436 1.00 25.21 N ATOM 436 CA SER A 31 5.142 -21.176 -30.871 1.00 22.52 C ATOM 437 C SER A 31 5.278 -21.079 -32.387 1.00 71.13 C ATOM 438 O SER A 31 6.377 -20.906 -32.913 1.00 64.03 O ATOM 439 CB SER A 31 5.370 -22.620 -30.419 1.00 25.14 C ATOM 440 OG SER A 31 6.404 -23.232 -31.170 1.00 23.41 O ATOM 0 H SER A 31 3.202 -21.452 -30.124 1.00 25.21 H new ATOM 0 HA SER A 31 5.897 -20.536 -30.414 1.00 22.52 H new ATOM 0 HB2 SER A 31 5.627 -22.637 -29.360 1.00 25.14 H new ATOM 0 HB3 SER A 31 4.448 -23.190 -30.532 1.00 25.14 H new ATOM 0 HG SER A 31 6.531 -24.153 -30.861 1.00 23.41 H new ATOM 446 N ARG A 32 4.152 -21.192 -33.084 1.00 51.32 N ATOM 447 CA ARG A 32 4.144 -21.118 -34.540 1.00 52.22 C ATOM 448 C ARG A 32 4.214 -19.668 -35.011 1.00 61.24 C ATOM 449 O ARG A 32 4.915 -19.351 -35.973 1.00 74.43 O ATOM 450 CB ARG A 32 2.887 -21.787 -35.099 1.00 54.41 C ATOM 451 CG ARG A 32 2.690 -21.565 -36.590 1.00 3.11 C ATOM 452 CD ARG A 32 1.529 -22.387 -37.127 1.00 43.13 C ATOM 453 NE ARG A 32 1.798 -23.821 -37.064 1.00 4.10 N ATOM 454 CZ ARG A 32 0.894 -24.752 -37.349 1.00 4.41 C ATOM 455 NH1 ARG A 32 -0.331 -24.400 -37.715 1.00 64.51 N ATOM 456 NH2 ARG A 32 1.215 -26.037 -37.268 1.00 41.42 N ATOM 0 H ARG A 32 3.234 -21.335 -32.664 1.00 51.32 H new ATOM 0 HA ARG A 32 5.023 -21.645 -34.911 1.00 52.22 H new ATOM 0 HB2 ARG A 32 2.938 -22.858 -34.904 1.00 54.41 H new ATOM 0 HB3 ARG A 32 2.016 -21.407 -34.566 1.00 54.41 H new ATOM 0 HG2 ARG A 32 2.507 -20.507 -36.780 1.00 3.11 H new ATOM 0 HG3 ARG A 32 3.603 -21.832 -37.122 1.00 3.11 H new ATOM 0 HD2 ARG A 32 0.630 -22.161 -36.554 1.00 43.13 H new ATOM 0 HD3 ARG A 32 1.329 -22.101 -38.160 1.00 43.13 H new ATOM 0 HE ARG A 32 2.731 -24.125 -36.786 1.00 4.10 H new ATOM 0 HH11 ARG A 32 -0.581 -23.413 -37.778 1.00 64.51 H new ATOM 0 HH12 ARG A 32 -1.024 -25.116 -37.933 1.00 64.51 H new ATOM 0 HH21 ARG A 32 2.156 -26.311 -36.987 1.00 41.42 H new ATOM 0 HH22 ARG A 32 0.520 -26.751 -37.487 1.00 41.42 H new ATOM 470 N ILE A 33 3.484 -18.793 -34.328 1.00 71.41 N ATOM 471 CA ILE A 33 3.464 -17.378 -34.677 1.00 22.24 C ATOM 472 C ILE A 33 4.813 -16.724 -34.395 1.00 54.11 C ATOM 473 O ILE A 33 5.173 -15.728 -35.020 1.00 51.43 O ATOM 474 CB ILE A 33 2.368 -16.623 -33.902 1.00 41.11 C ATOM 475 CG1 ILE A 33 0.997 -17.240 -34.184 1.00 14.10 C ATOM 476 CG2 ILE A 33 2.378 -15.148 -34.274 1.00 12.32 C ATOM 477 CD1 ILE A 33 0.174 -17.480 -32.937 1.00 42.23 C ATOM 0 H ILE A 33 2.899 -19.039 -33.530 1.00 71.41 H new ATOM 0 HA ILE A 33 3.250 -17.318 -35.744 1.00 22.24 H new ATOM 0 HB ILE A 33 2.572 -16.710 -32.835 1.00 41.11 H new ATOM 0 HG12 ILE A 33 0.443 -16.583 -34.854 1.00 14.10 H new ATOM 0 HG13 ILE A 33 1.134 -18.187 -34.707 1.00 14.10 H new ATOM 0 HG21 ILE A 33 1.598 -14.627 -33.718 1.00 12.32 H new ATOM 0 HG22 ILE A 33 3.348 -14.717 -34.027 1.00 12.32 H new ATOM 0 HG23 ILE A 33 2.195 -15.041 -35.343 1.00 12.32 H new ATOM 0 HD11 ILE A 33 -0.785 -17.919 -33.213 1.00 42.23 H new ATOM 0 HD12 ILE A 33 0.708 -18.161 -32.274 1.00 42.23 H new ATOM 0 HD13 ILE A 33 0.006 -16.533 -32.424 1.00 42.23 H new ATOM 489 N ASN A 34 5.555 -17.293 -33.451 1.00 14.04 N ATOM 490 CA ASN A 34 6.865 -16.766 -33.087 1.00 13.33 C ATOM 491 C ASN A 34 7.885 -17.035 -34.189 1.00 33.12 C ATOM 492 O ASN A 34 8.528 -16.114 -34.692 1.00 54.33 O ATOM 493 CB ASN A 34 7.341 -17.388 -31.773 1.00 11.05 C ATOM 494 CG ASN A 34 7.423 -16.373 -30.649 1.00 34.25 C ATOM 495 OD1 ASN A 34 8.490 -16.145 -30.080 1.00 3.12 O ATOM 496 ND2 ASN A 34 6.291 -15.759 -30.323 1.00 2.20 N ATOM 0 H ASN A 34 5.272 -18.119 -32.924 1.00 14.04 H new ATOM 0 HA ASN A 34 6.772 -15.688 -32.958 1.00 13.33 H new ATOM 0 HB2 ASN A 34 6.660 -18.190 -31.486 1.00 11.05 H new ATOM 0 HB3 ASN A 34 8.321 -17.840 -31.923 1.00 11.05 H new ATOM 0 HD21 ASN A 34 6.284 -15.067 -29.574 1.00 2.20 H new ATOM 0 HD22 ASN A 34 5.429 -15.979 -30.822 1.00 2.20 H new ATOM 503 N ARG A 35 8.027 -18.304 -34.559 1.00 11.41 N ATOM 504 CA ARG A 35 8.969 -18.695 -35.601 1.00 13.42 C ATOM 505 C ARG A 35 8.655 -17.981 -36.913 1.00 3.04 C ATOM 506 O ARG A 35 9.539 -17.767 -37.743 1.00 23.25 O ATOM 507 CB ARG A 35 8.931 -20.209 -35.810 1.00 75.51 C ATOM 508 CG ARG A 35 7.583 -20.724 -36.289 1.00 31.44 C ATOM 509 CD ARG A 35 7.674 -22.167 -36.762 1.00 52.42 C ATOM 510 NE ARG A 35 8.176 -22.263 -38.130 1.00 42.11 N ATOM 511 CZ ARG A 35 7.435 -22.015 -39.204 1.00 43.53 C ATOM 512 NH1 ARG A 35 6.166 -21.656 -39.070 1.00 31.42 N ATOM 513 NH2 ARG A 35 7.964 -22.124 -40.416 1.00 43.33 N ATOM 0 H ARG A 35 7.502 -19.078 -34.153 1.00 11.41 H new ATOM 0 HA ARG A 35 9.969 -18.405 -35.280 1.00 13.42 H new ATOM 0 HB2 ARG A 35 9.695 -20.486 -36.536 1.00 75.51 H new ATOM 0 HB3 ARG A 35 9.187 -20.703 -34.873 1.00 75.51 H new ATOM 0 HG2 ARG A 35 6.856 -20.650 -35.480 1.00 31.44 H new ATOM 0 HG3 ARG A 35 7.220 -20.096 -37.102 1.00 31.44 H new ATOM 0 HD2 ARG A 35 8.330 -22.727 -36.095 1.00 52.42 H new ATOM 0 HD3 ARG A 35 6.689 -22.631 -36.704 1.00 52.42 H new ATOM 0 HE ARG A 35 9.149 -22.535 -38.268 1.00 42.11 H new ATOM 0 HH11 ARG A 35 5.756 -21.569 -38.140 1.00 31.42 H new ATOM 0 HH12 ARG A 35 5.600 -21.466 -39.897 1.00 31.42 H new ATOM 0 HH21 ARG A 35 8.940 -22.398 -40.523 1.00 43.33 H new ATOM 0 HH22 ARG A 35 7.394 -21.933 -41.240 1.00 43.33 H new ATOM 527 N LYS A 36 7.391 -17.615 -37.094 1.00 31.04 N ATOM 528 CA LYS A 36 6.959 -16.925 -38.303 1.00 42.13 C ATOM 529 C LYS A 36 7.544 -15.518 -38.365 1.00 1.51 C ATOM 530 O LYS A 36 7.903 -15.030 -39.437 1.00 5.53 O ATOM 531 CB LYS A 36 5.431 -16.857 -38.359 1.00 4.44 C ATOM 532 CG LYS A 36 4.834 -17.561 -39.564 1.00 63.24 C ATOM 533 CD LYS A 36 5.334 -16.958 -40.867 1.00 15.14 C ATOM 534 CE LYS A 36 4.187 -16.408 -41.702 1.00 24.22 C ATOM 535 NZ LYS A 36 3.942 -14.966 -41.426 1.00 11.45 N ATOM 0 H LYS A 36 6.647 -17.785 -36.418 1.00 31.04 H new ATOM 0 HA LYS A 36 7.323 -17.489 -39.162 1.00 42.13 H new ATOM 0 HB2 LYS A 36 5.023 -17.300 -37.451 1.00 4.44 H new ATOM 0 HB3 LYS A 36 5.123 -15.812 -38.370 1.00 4.44 H new ATOM 0 HG2 LYS A 36 5.089 -18.620 -39.531 1.00 63.24 H new ATOM 0 HG3 LYS A 36 3.747 -17.493 -39.524 1.00 63.24 H new ATOM 0 HD2 LYS A 36 6.044 -16.160 -40.651 1.00 15.14 H new ATOM 0 HD3 LYS A 36 5.871 -17.716 -41.438 1.00 15.14 H new ATOM 0 HE2 LYS A 36 4.411 -16.542 -42.760 1.00 24.22 H new ATOM 0 HE3 LYS A 36 3.281 -16.977 -41.494 1.00 24.22 H new ATOM 0 HZ1 LYS A 36 3.153 -14.629 -42.014 1.00 11.45 H new ATOM 0 HZ2 LYS A 36 3.703 -14.840 -40.422 1.00 11.45 H new ATOM 0 HZ3 LYS A 36 4.798 -14.419 -41.649 1.00 11.45 H new ATOM 549 N LYS A 37 7.638 -14.870 -37.209 1.00 3.24 N ATOM 550 CA LYS A 37 8.182 -13.519 -37.130 1.00 23.33 C ATOM 551 C LYS A 37 9.705 -13.539 -37.226 1.00 35.42 C ATOM 552 O LYS A 37 10.303 -12.732 -37.937 1.00 10.22 O ATOM 553 CB LYS A 37 7.752 -12.850 -35.823 1.00 10.53 C ATOM 554 CG LYS A 37 6.529 -11.961 -35.969 1.00 10.33 C ATOM 555 CD LYS A 37 6.071 -11.417 -34.626 1.00 3.03 C ATOM 556 CE LYS A 37 4.622 -10.958 -34.675 1.00 20.13 C ATOM 557 NZ LYS A 37 4.294 -10.034 -33.554 1.00 25.23 N ATOM 0 H LYS A 37 7.344 -15.259 -36.313 1.00 3.24 H new ATOM 0 HA LYS A 37 7.790 -12.947 -37.971 1.00 23.33 H new ATOM 0 HB2 LYS A 37 7.544 -13.621 -35.081 1.00 10.53 H new ATOM 0 HB3 LYS A 37 8.580 -12.254 -35.440 1.00 10.53 H new ATOM 0 HG2 LYS A 37 6.758 -11.132 -36.639 1.00 10.33 H new ATOM 0 HG3 LYS A 37 5.719 -12.528 -36.428 1.00 10.33 H new ATOM 0 HD2 LYS A 37 6.184 -12.187 -33.863 1.00 3.03 H new ATOM 0 HD3 LYS A 37 6.708 -10.582 -34.334 1.00 3.03 H new ATOM 0 HE2 LYS A 37 4.431 -10.458 -35.625 1.00 20.13 H new ATOM 0 HE3 LYS A 37 3.964 -11.826 -34.634 1.00 20.13 H new ATOM 0 HZ1 LYS A 37 3.298 -9.744 -33.623 1.00 25.23 H new ATOM 0 HZ2 LYS A 37 4.451 -10.519 -32.647 1.00 25.23 H new ATOM 0 HZ3 LYS A 37 4.904 -9.193 -33.608 1.00 25.23 H new ATOM 571 N LYS A 38 10.326 -14.468 -36.507 1.00 31.11 N ATOM 572 CA LYS A 38 11.778 -14.596 -36.513 1.00 23.14 C ATOM 573 C LYS A 38 12.256 -15.319 -37.768 1.00 51.11 C ATOM 574 O LYS A 38 13.455 -15.519 -37.963 1.00 22.52 O ATOM 575 CB LYS A 38 12.249 -15.350 -35.267 1.00 4.01 C ATOM 576 CG LYS A 38 13.097 -14.507 -34.330 1.00 11.11 C ATOM 577 CD LYS A 38 12.446 -14.366 -32.964 1.00 51.22 C ATOM 578 CE LYS A 38 13.009 -13.178 -32.198 1.00 72.34 C ATOM 579 NZ LYS A 38 12.772 -13.301 -30.733 1.00 42.43 N ATOM 0 H LYS A 38 9.846 -15.144 -35.913 1.00 31.11 H new ATOM 0 HA LYS A 38 12.206 -13.593 -36.508 1.00 23.14 H new ATOM 0 HB2 LYS A 38 11.378 -15.717 -34.724 1.00 4.01 H new ATOM 0 HB3 LYS A 38 12.823 -16.223 -35.576 1.00 4.01 H new ATOM 0 HG2 LYS A 38 14.081 -14.962 -34.220 1.00 11.11 H new ATOM 0 HG3 LYS A 38 13.250 -13.519 -34.765 1.00 11.11 H new ATOM 0 HD2 LYS A 38 11.369 -14.246 -33.084 1.00 51.22 H new ATOM 0 HD3 LYS A 38 12.603 -15.279 -32.389 1.00 51.22 H new ATOM 0 HE2 LYS A 38 14.079 -13.098 -32.387 1.00 72.34 H new ATOM 0 HE3 LYS A 38 12.551 -12.259 -32.564 1.00 72.34 H new ATOM 0 HZ1 LYS A 38 13.170 -12.473 -30.246 1.00 42.43 H new ATOM 0 HZ2 LYS A 38 11.750 -13.352 -30.550 1.00 42.43 H new ATOM 0 HZ3 LYS A 38 13.231 -14.164 -30.378 1.00 42.43 H new ATOM 593 N HIS A 39 11.310 -15.707 -38.618 1.00 43.20 N ATOM 594 CA HIS A 39 11.635 -16.406 -39.856 1.00 43.44 C ATOM 595 C HIS A 39 10.436 -16.427 -40.799 1.00 51.01 C ATOM 596 O HIS A 39 9.492 -17.193 -40.601 1.00 23.02 O ATOM 597 CB HIS A 39 12.089 -17.835 -39.556 1.00 55.35 C ATOM 598 CG HIS A 39 13.285 -18.263 -40.350 1.00 13.34 C ATOM 599 ND1 HIS A 39 13.207 -18.686 -41.660 1.00 10.13 N ATOM 600 CD2 HIS A 39 14.594 -18.329 -40.011 1.00 73.43 C ATOM 601 CE1 HIS A 39 14.416 -18.996 -42.092 1.00 70.23 C ATOM 602 NE2 HIS A 39 15.276 -18.788 -41.111 1.00 73.33 N ATOM 0 H HIS A 39 10.313 -15.549 -38.472 1.00 43.20 H new ATOM 0 HA HIS A 39 12.449 -15.870 -40.344 1.00 43.44 H new ATOM 0 HB2 HIS A 39 12.319 -17.919 -38.494 1.00 55.35 H new ATOM 0 HB3 HIS A 39 11.265 -18.519 -39.758 1.00 55.35 H new ATOM 0 HD2 HIS A 39 15.022 -18.069 -39.054 1.00 73.43 H new ATOM 0 HE1 HIS A 39 14.660 -19.358 -43.080 1.00 70.23 H new ATOM 0 HE2 HIS A 39 16.283 -18.943 -41.162 1.00 73.33 H new