USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=5 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= -0.0365 USER MOD Single : A 28 ASN : amide:sc= -0.255 X(o=-0.26,f=-0.069) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.0926 F(o=-1.2,f=-0.093) 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+ 167:sc=-0.000109 (180deg=-0.0892) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= -0.0946 X(o=-0.095,f=0) USER MOD ----------------------------------------------------------------- ATOM 170 N VAL A 13 -5.483 -14.118 -10.619 1.00 44.03 N ATOM 171 CA VAL A 13 -5.292 -13.904 -12.049 1.00 2.42 C ATOM 172 C VAL A 13 -4.059 -14.643 -12.556 1.00 20.43 C ATOM 173 O VAL A 13 -4.102 -15.303 -13.593 1.00 64.54 O ATOM 174 CB VAL A 13 -5.149 -12.406 -12.378 1.00 15.34 C ATOM 175 CG1 VAL A 13 -4.071 -11.769 -11.514 1.00 34.24 C ATOM 176 CG2 VAL A 13 -4.844 -12.212 -13.855 1.00 44.31 C ATOM 0 HA VAL A 13 -6.178 -14.296 -12.548 1.00 2.42 H new ATOM 0 HB VAL A 13 -6.095 -11.912 -12.158 1.00 15.34 H new ATOM 0 HG11 VAL A 13 -3.985 -10.711 -11.761 1.00 34.24 H new ATOM 0 HG12 VAL A 13 -4.337 -11.876 -10.462 1.00 34.24 H new ATOM 0 HG13 VAL A 13 -3.117 -12.264 -11.699 1.00 34.24 H new ATOM 0 HG21 VAL A 13 -4.746 -11.148 -14.070 1.00 44.31 H new ATOM 0 HG22 VAL A 13 -3.912 -12.719 -14.104 1.00 44.31 H new ATOM 0 HG23 VAL A 13 -5.655 -12.629 -14.452 1.00 44.31 H new ATOM 186 N ALA A 14 -2.961 -14.529 -11.816 1.00 10.23 N ATOM 187 CA ALA A 14 -1.716 -15.189 -12.189 1.00 11.14 C ATOM 188 C ALA A 14 -1.946 -16.666 -12.488 1.00 74.14 C ATOM 189 O ALA A 14 -1.439 -17.195 -13.478 1.00 32.22 O ATOM 190 CB ALA A 14 -0.682 -15.027 -11.084 1.00 62.44 C ATOM 0 H ALA A 14 -2.908 -13.986 -10.954 1.00 10.23 H new ATOM 0 HA ALA A 14 -1.340 -14.716 -13.096 1.00 11.14 H new ATOM 0 HB1 ALA A 14 0.243 -15.525 -11.375 1.00 62.44 H new ATOM 0 HB2 ALA A 14 -0.488 -13.967 -10.920 1.00 62.44 H new ATOM 0 HB3 ALA A 14 -1.060 -15.473 -10.164 1.00 62.44 H new ATOM 196 N TYR A 15 -2.713 -17.327 -11.628 1.00 53.13 N ATOM 197 CA TYR A 15 -3.008 -18.745 -11.800 1.00 0.53 C ATOM 198 C TYR A 15 -3.940 -18.968 -12.987 1.00 12.53 C ATOM 199 O TYR A 15 -3.838 -19.973 -13.690 1.00 12.23 O ATOM 200 CB TYR A 15 -3.639 -19.313 -10.528 1.00 21.24 C ATOM 201 CG TYR A 15 -3.509 -20.815 -10.406 1.00 45.31 C ATOM 202 CD1 TYR A 15 -4.255 -21.664 -11.214 1.00 10.12 C ATOM 203 CD2 TYR A 15 -2.640 -21.384 -9.483 1.00 70.23 C ATOM 204 CE1 TYR A 15 -4.140 -23.036 -11.106 1.00 61.40 C ATOM 205 CE2 TYR A 15 -2.517 -22.755 -9.370 1.00 33.44 C ATOM 206 CZ TYR A 15 -3.269 -23.577 -10.183 1.00 35.21 C ATOM 207 OH TYR A 15 -3.151 -24.944 -10.072 1.00 12.33 O ATOM 0 H TYR A 15 -3.142 -16.904 -10.805 1.00 53.13 H new ATOM 0 HA TYR A 15 -2.070 -19.264 -11.996 1.00 0.53 H new ATOM 0 HB2 TYR A 15 -3.173 -18.845 -9.661 1.00 21.24 H new ATOM 0 HB3 TYR A 15 -4.695 -19.045 -10.506 1.00 21.24 H new ATOM 0 HD1 TYR A 15 -4.936 -21.244 -11.939 1.00 10.12 H new ATOM 0 HD2 TYR A 15 -2.051 -20.744 -8.843 1.00 70.23 H new ATOM 0 HE1 TYR A 15 -4.729 -23.682 -11.741 1.00 61.40 H new ATOM 0 HE2 TYR A 15 -1.835 -23.181 -8.649 1.00 33.44 H new ATOM 0 HH TYR A 15 -2.495 -25.160 -9.377 1.00 12.33 H new ATOM 217 N TRP A 16 -4.848 -18.022 -13.203 1.00 63.40 N ATOM 218 CA TRP A 16 -5.799 -18.114 -14.305 1.00 64.12 C ATOM 219 C TRP A 16 -5.103 -17.892 -15.644 1.00 34.02 C ATOM 220 O TRP A 16 -5.118 -18.763 -16.514 1.00 53.42 O ATOM 221 CB TRP A 16 -6.921 -17.091 -14.124 1.00 34.44 C ATOM 222 CG TRP A 16 -8.273 -17.717 -13.953 1.00 43.23 C ATOM 223 CD1 TRP A 16 -9.026 -17.744 -12.814 1.00 43.23 C ATOM 224 CD2 TRP A 16 -9.030 -18.407 -14.954 1.00 1.24 C ATOM 225 NE1 TRP A 16 -10.205 -18.409 -13.046 1.00 74.12 N ATOM 226 CE2 TRP A 16 -10.233 -18.825 -14.351 1.00 44.11 C ATOM 227 CE3 TRP A 16 -8.810 -18.710 -16.300 1.00 31.32 C ATOM 228 CZ2 TRP A 16 -11.209 -19.531 -15.050 1.00 4.35 C ATOM 229 CZ3 TRP A 16 -9.780 -19.411 -16.991 1.00 64.15 C ATOM 230 CH2 TRP A 16 -10.967 -19.814 -16.366 1.00 60.32 C ATOM 0 H TRP A 16 -4.945 -17.184 -12.630 1.00 63.40 H new ATOM 0 HA TRP A 16 -6.227 -19.117 -14.301 1.00 64.12 H new ATOM 0 HB2 TRP A 16 -6.702 -16.472 -13.254 1.00 34.44 H new ATOM 0 HB3 TRP A 16 -6.942 -16.428 -14.989 1.00 34.44 H new ATOM 0 HD1 TRP A 16 -8.737 -17.307 -11.870 1.00 43.23 H new ATOM 0 HE1 TRP A 16 -10.941 -18.568 -12.358 1.00 74.12 H new ATOM 0 HE3 TRP A 16 -7.899 -18.402 -16.791 1.00 31.32 H new ATOM 0 HZ2 TRP A 16 -12.124 -19.844 -14.570 1.00 4.35 H new ATOM 0 HZ3 TRP A 16 -9.620 -19.652 -18.031 1.00 64.15 H new ATOM 0 HH2 TRP A 16 -11.706 -20.359 -16.935 1.00 60.32 H new ATOM 241 N VAL A 17 -4.494 -16.721 -15.803 1.00 34.24 N ATOM 242 CA VAL A 17 -3.792 -16.386 -17.035 1.00 52.45 C ATOM 243 C VAL A 17 -2.624 -17.334 -17.278 1.00 63.41 C ATOM 244 O VAL A 17 -2.471 -17.882 -18.369 1.00 41.43 O ATOM 245 CB VAL A 17 -3.266 -14.938 -17.006 1.00 33.22 C ATOM 246 CG1 VAL A 17 -2.559 -14.600 -18.309 1.00 71.03 C ATOM 247 CG2 VAL A 17 -4.404 -13.964 -16.738 1.00 63.04 C ATOM 0 H VAL A 17 -4.473 -15.989 -15.093 1.00 34.24 H new ATOM 0 HA VAL A 17 -4.513 -16.487 -17.846 1.00 52.45 H new ATOM 0 HB VAL A 17 -2.543 -14.848 -16.195 1.00 33.22 H new ATOM 0 HG11 VAL A 17 -2.195 -13.573 -18.270 1.00 71.03 H new ATOM 0 HG12 VAL A 17 -1.718 -15.278 -18.453 1.00 71.03 H new ATOM 0 HG13 VAL A 17 -3.257 -14.706 -19.140 1.00 71.03 H new ATOM 0 HG21 VAL A 17 -4.015 -12.946 -16.721 1.00 63.04 H new ATOM 0 HG22 VAL A 17 -5.152 -14.053 -17.525 1.00 63.04 H new ATOM 0 HG23 VAL A 17 -4.861 -14.194 -15.776 1.00 63.04 H new ATOM 257 N GLY A 18 -1.800 -17.525 -16.252 1.00 33.34 N ATOM 258 CA GLY A 18 -0.656 -18.409 -16.373 1.00 44.12 C ATOM 259 C GLY A 18 -1.036 -19.784 -16.885 1.00 54.13 C ATOM 260 O GLY A 18 -0.225 -20.470 -17.508 1.00 13.22 O ATOM 0 H GLY A 18 -1.905 -17.083 -15.339 1.00 33.34 H new ATOM 0 HA2 GLY A 18 0.074 -17.963 -17.048 1.00 44.12 H new ATOM 0 HA3 GLY A 18 -0.173 -18.508 -15.401 1.00 44.12 H new ATOM 264 N LYS A 19 -2.274 -20.190 -16.622 1.00 40.30 N ATOM 265 CA LYS A 19 -2.762 -21.492 -17.060 1.00 30.13 C ATOM 266 C LYS A 19 -3.083 -21.480 -18.551 1.00 1.12 C ATOM 267 O LYS A 19 -2.730 -22.407 -19.279 1.00 31.33 O ATOM 268 CB LYS A 19 -4.007 -21.887 -16.262 1.00 71.35 C ATOM 269 CG LYS A 19 -3.704 -22.750 -15.050 1.00 34.32 C ATOM 270 CD LYS A 19 -3.493 -24.204 -15.439 1.00 4.24 C ATOM 271 CE LYS A 19 -3.970 -25.148 -14.346 1.00 71.31 C ATOM 272 NZ LYS A 19 -5.314 -25.714 -14.650 1.00 1.51 N ATOM 0 H LYS A 19 -2.958 -19.635 -16.107 1.00 40.30 H new ATOM 0 HA LYS A 19 -1.976 -22.226 -16.882 1.00 30.13 H new ATOM 0 HB2 LYS A 19 -4.520 -20.983 -15.935 1.00 71.35 H new ATOM 0 HB3 LYS A 19 -4.693 -22.424 -16.917 1.00 71.35 H new ATOM 0 HG2 LYS A 19 -2.813 -22.374 -14.548 1.00 34.32 H new ATOM 0 HG3 LYS A 19 -4.525 -22.679 -14.337 1.00 34.32 H new ATOM 0 HD2 LYS A 19 -4.029 -24.416 -16.364 1.00 4.24 H new ATOM 0 HD3 LYS A 19 -2.435 -24.379 -15.637 1.00 4.24 H new ATOM 0 HE2 LYS A 19 -3.252 -25.960 -14.228 1.00 71.31 H new ATOM 0 HE3 LYS A 19 -4.007 -24.615 -13.396 1.00 71.31 H new ATOM 0 HZ1 LYS A 19 -5.604 -26.352 -13.882 1.00 1.51 H new ATOM 0 HZ2 LYS A 19 -6.004 -24.941 -14.737 1.00 1.51 H new ATOM 0 HZ3 LYS A 19 -5.273 -26.244 -15.544 1.00 1.51 H new ATOM 286 N ALA A 20 -3.752 -20.423 -18.999 1.00 15.12 N ATOM 287 CA ALA A 20 -4.117 -20.289 -20.404 1.00 12.14 C ATOM 288 C ALA A 20 -2.893 -19.989 -21.262 1.00 53.24 C ATOM 289 O ALA A 20 -2.813 -20.413 -22.416 1.00 44.21 O ATOM 290 CB ALA A 20 -5.165 -19.199 -20.575 1.00 42.12 C ATOM 0 H ALA A 20 -4.052 -19.647 -18.409 1.00 15.12 H new ATOM 0 HA ALA A 20 -4.538 -21.238 -20.737 1.00 12.14 H new ATOM 0 HB1 ALA A 20 -5.428 -19.110 -21.629 1.00 42.12 H new ATOM 0 HB2 ALA A 20 -6.054 -19.456 -19.999 1.00 42.12 H new ATOM 0 HB3 ALA A 20 -4.764 -18.250 -20.219 1.00 42.12 H new ATOM 296 N LEU A 21 -1.943 -19.255 -20.694 1.00 30.22 N ATOM 297 CA LEU A 21 -0.722 -18.898 -21.408 1.00 13.40 C ATOM 298 C LEU A 21 -0.052 -20.136 -21.994 1.00 42.24 C ATOM 299 O LEU A 21 0.393 -20.129 -23.141 1.00 73.15 O ATOM 300 CB LEU A 21 0.247 -18.174 -20.471 1.00 72.22 C ATOM 301 CG LEU A 21 -0.041 -16.693 -20.221 1.00 30.52 C ATOM 302 CD1 LEU A 21 0.916 -16.132 -19.180 1.00 73.24 C ATOM 303 CD2 LEU A 21 0.056 -15.904 -21.518 1.00 64.43 C ATOM 0 H LEU A 21 -1.994 -18.895 -19.741 1.00 30.22 H new ATOM 0 HA LEU A 21 -0.991 -18.232 -22.227 1.00 13.40 H new ATOM 0 HB2 LEU A 21 0.247 -18.691 -19.511 1.00 72.22 H new ATOM 0 HB3 LEU A 21 1.253 -18.264 -20.881 1.00 72.22 H new ATOM 0 HG LEU A 21 -1.057 -16.600 -19.838 1.00 30.52 H new ATOM 0 HD11 LEU A 21 0.696 -15.077 -19.015 1.00 73.24 H new ATOM 0 HD12 LEU A 21 0.797 -16.678 -18.244 1.00 73.24 H new ATOM 0 HD13 LEU A 21 1.941 -16.238 -19.534 1.00 73.24 H new ATOM 0 HD21 LEU A 21 -0.152 -14.852 -21.321 1.00 64.43 H new ATOM 0 HD22 LEU A 21 1.060 -16.004 -21.931 1.00 64.43 H new ATOM 0 HD23 LEU A 21 -0.670 -16.289 -22.234 1.00 64.43 H new ATOM 355 N SER A 25 -3.999 -25.233 -26.522 1.00 42.02 N ATOM 356 CA SER A 25 -4.422 -24.574 -27.752 1.00 70.13 C ATOM 357 C SER A 25 -3.614 -23.303 -27.993 1.00 51.51 C ATOM 358 O SER A 25 -3.148 -23.051 -29.104 1.00 63.45 O ATOM 359 CB SER A 25 -5.914 -24.240 -27.690 1.00 3.13 C ATOM 360 OG SER A 25 -6.194 -23.355 -26.619 1.00 24.13 O ATOM 0 HA SER A 25 -4.245 -25.259 -28.581 1.00 70.13 H new ATOM 0 HB2 SER A 25 -6.228 -23.788 -28.631 1.00 3.13 H new ATOM 0 HB3 SER A 25 -6.491 -25.157 -27.568 1.00 3.13 H new ATOM 0 HG SER A 25 -7.153 -23.156 -26.602 1.00 24.13 H new ATOM 366 N ASP A 26 -3.453 -22.504 -26.944 1.00 31.02 N ATOM 367 CA ASP A 26 -2.701 -21.258 -27.039 1.00 61.32 C ATOM 368 C ASP A 26 -1.279 -21.518 -27.526 1.00 62.24 C ATOM 369 O ASP A 26 -0.751 -20.779 -28.358 1.00 33.14 O ATOM 370 CB ASP A 26 -2.668 -20.553 -25.683 1.00 4.43 C ATOM 371 CG ASP A 26 -4.032 -20.498 -25.025 1.00 54.40 C ATOM 372 OD1 ASP A 26 -4.400 -21.474 -24.338 1.00 10.54 O ATOM 373 OD2 ASP A 26 -4.733 -19.478 -25.197 1.00 63.20 O ATOM 0 H ASP A 26 -3.833 -22.697 -26.017 1.00 31.02 H new ATOM 0 HA ASP A 26 -3.202 -20.614 -27.762 1.00 61.32 H new ATOM 0 HB2 ASP A 26 -1.971 -21.071 -25.024 1.00 4.43 H new ATOM 0 HB3 ASP A 26 -2.290 -19.539 -25.813 1.00 4.43 H new ATOM 378 N VAL A 27 -0.663 -22.573 -27.002 1.00 64.14 N ATOM 379 CA VAL A 27 0.698 -22.931 -27.384 1.00 5.24 C ATOM 380 C VAL A 27 0.767 -23.348 -28.848 1.00 61.52 C ATOM 381 O VAL A 27 1.772 -23.124 -29.522 1.00 12.23 O ATOM 382 CB VAL A 27 1.244 -24.075 -26.509 1.00 21.03 C ATOM 383 CG1 VAL A 27 2.722 -24.302 -26.787 1.00 2.23 C ATOM 384 CG2 VAL A 27 1.010 -23.777 -25.036 1.00 12.15 C ATOM 0 H VAL A 27 -1.085 -23.195 -26.312 1.00 64.14 H new ATOM 0 HA VAL A 27 1.312 -22.043 -27.233 1.00 5.24 H new ATOM 0 HB VAL A 27 0.707 -24.990 -26.761 1.00 21.03 H new ATOM 0 HG11 VAL A 27 3.090 -25.114 -26.160 1.00 2.23 H new ATOM 0 HG12 VAL A 27 2.859 -24.564 -27.836 1.00 2.23 H new ATOM 0 HG13 VAL A 27 3.278 -23.391 -26.565 1.00 2.23 H new ATOM 0 HG21 VAL A 27 1.402 -24.596 -24.432 1.00 12.15 H new ATOM 0 HG22 VAL A 27 1.519 -22.852 -24.767 1.00 12.15 H new ATOM 0 HG23 VAL A 27 -0.059 -23.670 -24.852 1.00 12.15 H new ATOM 394 N ASN A 28 -0.309 -23.958 -29.335 1.00 52.52 N ATOM 395 CA ASN A 28 -0.371 -24.407 -30.721 1.00 74.22 C ATOM 396 C ASN A 28 -0.163 -23.240 -31.682 1.00 20.24 C ATOM 397 O ASN A 28 0.627 -23.331 -32.621 1.00 74.01 O ATOM 398 CB ASN A 28 -1.717 -25.079 -31.001 1.00 53.24 C ATOM 399 CG ASN A 28 -1.566 -26.535 -31.396 1.00 23.34 C ATOM 400 OD1 ASN A 28 -2.298 -27.400 -30.913 1.00 45.24 O ATOM 401 ND2 ASN A 28 -0.612 -26.813 -32.277 1.00 23.33 N ATOM 0 H ASN A 28 -1.149 -24.153 -28.791 1.00 52.52 H new ATOM 0 HA ASN A 28 0.429 -25.130 -30.878 1.00 74.22 H new ATOM 0 HB2 ASN A 28 -2.346 -25.010 -30.114 1.00 53.24 H new ATOM 0 HB3 ASN A 28 -2.230 -24.541 -31.798 1.00 53.24 H new ATOM 0 HD21 ASN A 28 -0.462 -27.775 -32.580 1.00 23.33 H new ATOM 0 HD22 ASN A 28 -0.029 -26.064 -32.651 1.00 23.33 H new ATOM 408 N GLN A 29 -0.876 -22.146 -31.438 1.00 13.43 N ATOM 409 CA GLN A 29 -0.769 -20.961 -32.281 1.00 53.01 C ATOM 410 C GLN A 29 0.593 -20.296 -32.115 1.00 41.21 C ATOM 411 O GLN A 29 1.230 -19.910 -33.095 1.00 15.31 O ATOM 412 CB GLN A 29 -1.881 -19.966 -31.942 1.00 45.24 C ATOM 413 CG GLN A 29 -3.114 -20.110 -32.819 1.00 32.12 C ATOM 414 CD GLN A 29 -3.689 -21.513 -32.792 1.00 5.21 C ATOM 415 OE1 GLN A 29 -3.766 -22.098 -31.602 1.00 12.33 O flip ATOM 416 NE2 GLN A 29 -4.058 -22.065 -33.829 1.00 73.15 N flip ATOM 0 H GLN A 29 -1.534 -22.055 -30.664 1.00 13.43 H new ATOM 0 HA GLN A 29 -0.876 -21.274 -33.320 1.00 53.01 H new ATOM 0 HB2 GLN A 29 -2.170 -20.098 -30.899 1.00 45.24 H new ATOM 0 HB3 GLN A 29 -1.492 -18.952 -32.039 1.00 45.24 H new ATOM 0 HG2 GLN A 29 -3.875 -19.403 -32.488 1.00 32.12 H new ATOM 0 HG3 GLN A 29 -2.858 -19.846 -33.845 1.00 32.12 H new ATOM 0 HE21 GLN A 29 -3.980 -21.578 -34.722 1.00 73.15 H new ATOM 0 HE22 GLN A 29 -4.441 -23.010 -33.795 1.00 73.15 H new ATOM 425 N ALA A 30 1.034 -20.165 -30.868 1.00 62.13 N ATOM 426 CA ALA A 30 2.322 -19.548 -30.574 1.00 73.12 C ATOM 427 C ALA A 30 3.469 -20.369 -31.153 1.00 71.13 C ATOM 428 O ALA A 30 4.554 -19.846 -31.405 1.00 41.42 O ATOM 429 CB ALA A 30 2.496 -19.380 -29.072 1.00 72.41 C ATOM 0 H ALA A 30 0.518 -20.478 -30.045 1.00 62.13 H new ATOM 0 HA ALA A 30 2.341 -18.564 -31.043 1.00 73.12 H new ATOM 0 HB1 ALA A 30 3.462 -18.918 -28.867 1.00 72.41 H new ATOM 0 HB2 ALA A 30 1.700 -18.745 -28.682 1.00 72.41 H new ATOM 0 HB3 ALA A 30 2.451 -20.356 -28.589 1.00 72.41 H new ATOM 435 N SER A 31 3.222 -21.658 -31.361 1.00 73.43 N ATOM 436 CA SER A 31 4.236 -22.553 -31.907 1.00 0.14 C ATOM 437 C SER A 31 4.480 -22.261 -33.384 1.00 62.11 C ATOM 438 O SER A 31 5.584 -22.457 -33.893 1.00 2.35 O ATOM 439 CB SER A 31 3.810 -24.011 -31.727 1.00 21.33 C ATOM 440 OG SER A 31 4.283 -24.816 -32.793 1.00 1.00 O ATOM 0 H SER A 31 2.328 -22.106 -31.160 1.00 73.43 H new ATOM 0 HA SER A 31 5.165 -22.384 -31.363 1.00 0.14 H new ATOM 0 HB2 SER A 31 4.195 -24.392 -30.781 1.00 21.33 H new ATOM 0 HB3 SER A 31 2.723 -24.072 -31.676 1.00 21.33 H new ATOM 0 HG SER A 31 3.999 -25.743 -32.654 1.00 1.00 H new ATOM 446 N ARG A 32 3.441 -21.792 -34.067 1.00 44.05 N ATOM 447 CA ARG A 32 3.541 -21.474 -35.487 1.00 3.02 C ATOM 448 C ARG A 32 4.228 -20.128 -35.695 1.00 44.42 C ATOM 449 O ARG A 32 5.023 -19.962 -36.621 1.00 24.20 O ATOM 450 CB ARG A 32 2.152 -21.454 -36.126 1.00 15.32 C ATOM 451 CG ARG A 32 2.142 -20.915 -37.547 1.00 65.11 C ATOM 452 CD ARG A 32 1.387 -19.599 -37.639 1.00 40.51 C ATOM 453 NE ARG A 32 2.283 -18.447 -37.567 1.00 72.34 N ATOM 454 CZ ARG A 32 1.881 -17.192 -37.735 1.00 64.25 C ATOM 455 NH1 ARG A 32 0.606 -16.928 -37.983 1.00 71.21 N ATOM 456 NH2 ARG A 32 2.757 -16.198 -37.655 1.00 74.13 N ATOM 0 H ARG A 32 2.521 -21.624 -33.661 1.00 44.05 H new ATOM 0 HA ARG A 32 4.142 -22.247 -35.966 1.00 3.02 H new ATOM 0 HB2 ARG A 32 1.748 -22.466 -36.128 1.00 15.32 H new ATOM 0 HB3 ARG A 32 1.488 -20.847 -35.512 1.00 15.32 H new ATOM 0 HG2 ARG A 32 3.167 -20.772 -37.890 1.00 65.11 H new ATOM 0 HG3 ARG A 32 1.682 -21.647 -38.211 1.00 65.11 H new ATOM 0 HD2 ARG A 32 0.829 -19.566 -38.575 1.00 40.51 H new ATOM 0 HD3 ARG A 32 0.658 -19.542 -36.831 1.00 40.51 H new ATOM 0 HE ARG A 32 3.271 -18.616 -37.377 1.00 72.34 H new ATOM 0 HH11 ARG A 32 -0.070 -17.690 -38.045 1.00 71.21 H new ATOM 0 HH12 ARG A 32 0.301 -15.963 -38.111 1.00 71.21 H new ATOM 0 HH21 ARG A 32 3.739 -16.398 -37.465 1.00 74.13 H new ATOM 0 HH22 ARG A 32 2.448 -15.234 -37.784 1.00 74.13 H new ATOM 470 N ILE A 33 3.916 -19.169 -34.829 1.00 61.52 N ATOM 471 CA ILE A 33 4.504 -17.839 -34.918 1.00 53.44 C ATOM 472 C ILE A 33 5.987 -17.868 -34.565 1.00 51.33 C ATOM 473 O ILE A 33 6.758 -17.020 -35.012 1.00 63.11 O ATOM 474 CB ILE A 33 3.786 -16.843 -33.989 1.00 14.33 C ATOM 475 CG1 ILE A 33 2.281 -16.845 -34.268 1.00 2.25 C ATOM 476 CG2 ILE A 33 4.360 -15.445 -34.164 1.00 65.14 C ATOM 477 CD1 ILE A 33 1.479 -16.046 -33.264 1.00 5.01 C ATOM 0 H ILE A 33 3.259 -19.289 -34.058 1.00 61.52 H new ATOM 0 HA ILE A 33 4.386 -17.511 -35.951 1.00 53.44 H new ATOM 0 HB ILE A 33 3.946 -17.153 -32.956 1.00 14.33 H new ATOM 0 HG12 ILE A 33 2.104 -16.442 -35.265 1.00 2.25 H new ATOM 0 HG13 ILE A 33 1.922 -17.874 -34.271 1.00 2.25 H new ATOM 0 HG21 ILE A 33 3.842 -14.753 -33.500 1.00 65.14 H new ATOM 0 HG22 ILE A 33 5.422 -15.455 -33.920 1.00 65.14 H new ATOM 0 HG23 ILE A 33 4.228 -15.124 -35.197 1.00 65.14 H new ATOM 0 HD11 ILE A 33 0.421 -16.092 -33.524 1.00 5.01 H new ATOM 0 HD12 ILE A 33 1.626 -16.462 -32.267 1.00 5.01 H new ATOM 0 HD13 ILE A 33 1.811 -15.008 -33.277 1.00 5.01 H new ATOM 489 N ASN A 34 6.379 -18.851 -33.761 1.00 51.23 N ATOM 490 CA ASN A 34 7.771 -18.992 -33.349 1.00 13.22 C ATOM 491 C ASN A 34 8.645 -19.420 -34.523 1.00 44.33 C ATOM 492 O ASN A 34 9.631 -18.758 -34.850 1.00 21.14 O ATOM 493 CB ASN A 34 7.887 -20.011 -32.214 1.00 21.12 C ATOM 494 CG ASN A 34 8.419 -19.394 -30.935 1.00 3.12 C ATOM 495 OD1 ASN A 34 9.551 -19.658 -30.529 1.00 62.21 O ATOM 496 ND2 ASN A 34 7.603 -18.567 -30.293 1.00 14.22 N ATOM 0 H ASN A 34 5.753 -19.561 -33.382 1.00 51.23 H new ATOM 0 HA ASN A 34 8.120 -18.022 -32.995 1.00 13.22 H new ATOM 0 HB2 ASN A 34 6.908 -20.450 -32.022 1.00 21.12 H new ATOM 0 HB3 ASN A 34 8.545 -20.823 -32.524 1.00 21.12 H new ATOM 0 HD21 ASN A 34 7.906 -18.122 -29.427 1.00 14.22 H new ATOM 0 HD22 ASN A 34 6.673 -18.377 -30.666 1.00 14.22 H new ATOM 503 N ARG A 35 8.277 -20.530 -35.155 1.00 3.33 N ATOM 504 CA ARG A 35 9.028 -21.046 -36.292 1.00 64.34 C ATOM 505 C ARG A 35 9.039 -20.040 -37.439 1.00 52.23 C ATOM 506 O ARG A 35 9.954 -20.030 -38.263 1.00 11.11 O ATOM 507 CB ARG A 35 8.428 -22.371 -36.768 1.00 4.13 C ATOM 508 CG ARG A 35 6.957 -22.275 -37.137 1.00 62.33 C ATOM 509 CD ARG A 35 6.407 -23.620 -37.586 1.00 30.23 C ATOM 510 NE ARG A 35 6.873 -23.985 -38.921 1.00 1.31 N ATOM 511 CZ ARG A 35 6.440 -23.404 -40.034 1.00 71.24 C ATOM 512 NH1 ARG A 35 5.535 -22.437 -39.973 1.00 5.41 N ATOM 513 NH2 ARG A 35 6.912 -23.791 -41.213 1.00 31.04 N ATOM 0 H ARG A 35 7.463 -21.089 -34.898 1.00 3.33 H new ATOM 0 HA ARG A 35 10.055 -21.215 -35.970 1.00 64.34 H new ATOM 0 HB2 ARG A 35 8.989 -22.724 -37.633 1.00 4.13 H new ATOM 0 HB3 ARG A 35 8.549 -23.118 -35.983 1.00 4.13 H new ATOM 0 HG2 ARG A 35 6.388 -21.916 -36.279 1.00 62.33 H new ATOM 0 HG3 ARG A 35 6.828 -21.543 -37.934 1.00 62.33 H new ATOM 0 HD2 ARG A 35 6.707 -24.390 -36.875 1.00 30.23 H new ATOM 0 HD3 ARG A 35 5.318 -23.586 -37.579 1.00 30.23 H new ATOM 0 HE ARG A 35 7.569 -24.726 -39.003 1.00 1.31 H new ATOM 0 HH11 ARG A 35 5.169 -22.137 -39.069 1.00 5.41 H new ATOM 0 HH12 ARG A 35 5.205 -21.993 -40.830 1.00 5.41 H new ATOM 0 HH21 ARG A 35 7.608 -24.535 -41.265 1.00 31.04 H new ATOM 0 HH22 ARG A 35 6.579 -23.344 -42.067 1.00 31.04 H new ATOM 527 N LYS A 36 8.015 -19.194 -37.487 1.00 30.32 N ATOM 528 CA LYS A 36 7.905 -18.183 -38.531 1.00 42.13 C ATOM 529 C LYS A 36 8.987 -17.119 -38.374 1.00 53.21 C ATOM 530 O LYS A 36 9.662 -16.758 -39.338 1.00 63.01 O ATOM 531 CB LYS A 36 6.522 -17.529 -38.493 1.00 41.03 C ATOM 532 CG LYS A 36 6.039 -17.048 -39.851 1.00 3.24 C ATOM 533 CD LYS A 36 5.478 -18.190 -40.680 1.00 32.50 C ATOM 534 CE LYS A 36 4.567 -17.681 -41.787 1.00 3.03 C ATOM 535 NZ LYS A 36 3.482 -18.651 -42.103 1.00 1.45 N ATOM 0 H LYS A 36 7.249 -19.189 -36.814 1.00 30.32 H new ATOM 0 HA LYS A 36 8.041 -18.675 -39.494 1.00 42.13 H new ATOM 0 HB2 LYS A 36 5.802 -18.243 -38.093 1.00 41.03 H new ATOM 0 HB3 LYS A 36 6.548 -16.684 -37.806 1.00 41.03 H new ATOM 0 HG2 LYS A 36 5.273 -16.285 -39.716 1.00 3.24 H new ATOM 0 HG3 LYS A 36 6.865 -16.580 -40.387 1.00 3.24 H new ATOM 0 HD2 LYS A 36 6.298 -18.761 -41.116 1.00 32.50 H new ATOM 0 HD3 LYS A 36 4.923 -18.871 -40.035 1.00 32.50 H new ATOM 0 HE2 LYS A 36 4.128 -16.730 -41.487 1.00 3.03 H new ATOM 0 HE3 LYS A 36 5.157 -17.491 -42.684 1.00 3.03 H new ATOM 0 HZ1 LYS A 36 2.883 -18.267 -42.862 1.00 1.45 H new ATOM 0 HZ2 LYS A 36 3.901 -19.551 -42.414 1.00 1.45 H new ATOM 0 HZ3 LYS A 36 2.903 -18.813 -41.254 1.00 1.45 H new ATOM 549 N LYS A 37 9.147 -16.621 -37.153 1.00 10.52 N ATOM 550 CA LYS A 37 10.148 -15.600 -36.868 1.00 3.33 C ATOM 551 C LYS A 37 11.548 -16.204 -36.837 1.00 23.42 C ATOM 552 O LYS A 37 12.494 -15.636 -37.383 1.00 52.13 O ATOM 553 CB LYS A 37 9.846 -14.919 -35.531 1.00 52.51 C ATOM 554 CG LYS A 37 10.147 -13.430 -35.525 1.00 53.23 C ATOM 555 CD LYS A 37 8.986 -12.624 -36.085 1.00 22.11 C ATOM 556 CE LYS A 37 7.905 -12.403 -35.038 1.00 4.40 C ATOM 557 NZ LYS A 37 8.315 -11.393 -34.023 1.00 51.20 N ATOM 0 H LYS A 37 8.596 -16.908 -36.344 1.00 10.52 H new ATOM 0 HA LYS A 37 10.109 -14.857 -37.665 1.00 3.33 H new ATOM 0 HB2 LYS A 37 8.795 -15.070 -35.285 1.00 52.51 H new ATOM 0 HB3 LYS A 37 10.429 -15.402 -34.747 1.00 52.51 H new ATOM 0 HG2 LYS A 37 10.359 -13.105 -34.506 1.00 53.23 H new ATOM 0 HG3 LYS A 37 11.043 -13.237 -36.114 1.00 53.23 H new ATOM 0 HD2 LYS A 37 9.350 -11.661 -36.443 1.00 22.11 H new ATOM 0 HD3 LYS A 37 8.561 -13.144 -36.944 1.00 22.11 H new ATOM 0 HE2 LYS A 37 6.988 -12.075 -35.527 1.00 4.40 H new ATOM 0 HE3 LYS A 37 7.682 -13.347 -34.541 1.00 4.40 H new ATOM 0 HZ1 LYS A 37 7.486 -11.108 -33.463 1.00 51.20 H new ATOM 0 HZ2 LYS A 37 9.033 -11.805 -33.394 1.00 51.20 H new ATOM 0 HZ3 LYS A 37 8.712 -10.560 -34.503 1.00 51.20 H new ATOM 571 N LYS A 38 11.674 -17.361 -36.195 1.00 60.34 N ATOM 572 CA LYS A 38 12.958 -18.046 -36.095 1.00 53.53 C ATOM 573 C LYS A 38 13.283 -18.784 -37.390 1.00 32.45 C ATOM 574 O LYS A 38 14.331 -19.420 -37.507 1.00 3.40 O ATOM 575 CB LYS A 38 12.944 -19.030 -34.923 1.00 43.44 C ATOM 576 CG LYS A 38 13.548 -18.466 -33.649 1.00 2.22 C ATOM 577 CD LYS A 38 12.505 -18.323 -32.553 1.00 62.50 C ATOM 578 CE LYS A 38 13.127 -17.841 -31.251 1.00 73.42 C ATOM 579 NZ LYS A 38 13.103 -16.356 -31.142 1.00 34.55 N ATOM 0 H LYS A 38 10.902 -17.844 -35.736 1.00 60.34 H new ATOM 0 HA LYS A 38 13.730 -17.296 -35.922 1.00 53.53 H new ATOM 0 HB2 LYS A 38 11.915 -19.332 -34.725 1.00 43.44 H new ATOM 0 HB3 LYS A 38 13.491 -19.929 -35.208 1.00 43.44 H new ATOM 0 HG2 LYS A 38 14.351 -19.119 -33.306 1.00 2.22 H new ATOM 0 HG3 LYS A 38 13.995 -17.494 -33.856 1.00 2.22 H new ATOM 0 HD2 LYS A 38 11.735 -17.620 -32.872 1.00 62.50 H new ATOM 0 HD3 LYS A 38 12.014 -19.282 -32.390 1.00 62.50 H new ATOM 0 HE2 LYS A 38 12.589 -18.276 -30.409 1.00 73.42 H new ATOM 0 HE3 LYS A 38 14.157 -18.193 -31.188 1.00 73.42 H new ATOM 0 HZ1 LYS A 38 13.536 -16.067 -30.241 1.00 34.55 H new ATOM 0 HZ2 LYS A 38 13.638 -15.941 -31.932 1.00 34.55 H new ATOM 0 HZ3 LYS A 38 12.119 -16.021 -31.177 1.00 34.55 H new ATOM 593 N HIS A 39 12.378 -18.696 -38.359 1.00 61.15 N ATOM 594 CA HIS A 39 12.570 -19.355 -39.647 1.00 4.15 C ATOM 595 C HIS A 39 12.811 -20.850 -39.461 1.00 4.01 C ATOM 596 O HIS A 39 12.003 -21.676 -39.887 1.00 24.01 O ATOM 597 CB HIS A 39 13.746 -18.726 -40.395 1.00 2.14 C ATOM 598 CG HIS A 39 13.963 -19.300 -41.761 1.00 13.10 C ATOM 599 ND1 HIS A 39 13.489 -18.705 -42.911 1.00 55.10 N ATOM 600 CD2 HIS A 39 14.609 -20.421 -42.158 1.00 72.01 C ATOM 601 CE1 HIS A 39 13.832 -19.436 -43.956 1.00 60.12 C ATOM 602 NE2 HIS A 39 14.513 -20.483 -43.527 1.00 21.04 N ATOM 0 H HIS A 39 11.505 -18.175 -38.278 1.00 61.15 H new ATOM 0 HA HIS A 39 11.662 -19.221 -40.235 1.00 4.15 H new ATOM 0 HB2 HIS A 39 13.577 -17.653 -40.483 1.00 2.14 H new ATOM 0 HB3 HIS A 39 14.653 -18.859 -39.806 1.00 2.14 H new ATOM 0 HD2 HIS A 39 15.107 -21.134 -41.518 1.00 72.01 H new ATOM 0 HE1 HIS A 39 13.596 -19.215 -44.986 1.00 60.12 H new ATOM 0 HE2 HIS A 39 14.904 -21.218 -44.116 1.00 21.04 H new