USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 173 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 12 LYS NZ :NH3+ -179:sc= -6.88! (180deg=-7!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.183 USER MOD Single : A 21 LYS NZ :NH3+ 162:sc= -11! (180deg=-11.2!) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ -153:sc= -33.9! (180deg=-33.9!) USER MOD ----------------------------------------------------------------- ATOM 140 N LEU A 11 13.849 -0.660 -0.696 1.00 1.43 N ATOM 141 CA LEU A 11 12.548 -1.163 -0.308 1.00 1.53 C ATOM 142 C LEU A 11 11.644 -0.078 0.125 1.00 1.28 C ATOM 143 O LEU A 11 10.471 -0.052 -0.172 1.00 1.26 O ATOM 144 CB LEU A 11 12.777 -2.108 0.774 1.00 1.78 C ATOM 145 CG LEU A 11 11.485 -2.734 1.112 1.00 2.03 C ATOM 146 CD1 LEU A 11 10.902 -2.888 1.213 1.00 2.15 C ATOM 147 CD2 LEU A 11 11.162 -2.990 1.113 1.00 2.81 C ATOM 0 HA LEU A 11 12.058 -1.640 -1.157 1.00 1.53 H new ATOM 0 HB2 LEU A 11 13.500 -2.865 0.472 1.00 1.78 H new ATOM 0 HB3 LEU A 11 13.193 -1.599 1.643 1.00 1.78 H new ATOM 0 HG LEU A 11 12.450 -2.231 1.181 1.00 2.03 H new ATOM 0 HD11 LEU A 11 10.858 -3.898 1.621 1.00 2.15 H new ATOM 0 HD12 LEU A 11 10.459 -2.190 1.923 1.00 2.15 H new ATOM 0 HD13 LEU A 11 10.348 -2.851 0.275 1.00 2.15 H new ATOM 0 HD21 LEU A 11 10.443 -2.666 1.865 1.00 2.81 H new ATOM 0 HD22 LEU A 11 10.688 -2.982 0.131 1.00 2.81 H new ATOM 0 HD23 LEU A 11 11.499 -4.000 1.345 1.00 2.81 H new ATOM 159 N LYS A 12 12.171 0.821 0.822 1.00 1.16 N ATOM 160 CA LYS A 12 11.324 1.895 1.256 1.00 1.10 C ATOM 161 C LYS A 12 10.595 2.474 0.103 1.00 0.94 C ATOM 162 O LYS A 12 9.458 2.858 0.168 1.00 0.92 O ATOM 163 CB LYS A 12 12.196 2.900 1.898 1.00 1.21 C ATOM 164 CG LYS A 12 11.326 4.010 2.328 1.00 1.41 C ATOM 165 CD LYS A 12 11.777 4.798 2.724 1.00 1.99 C ATOM 166 CE LYS A 12 11.760 5.624 2.916 1.00 2.57 C ATOM 167 NZ LYS A 12 11.871 6.132 3.000 1.00 3.37 N ATOM 0 H LYS A 12 13.148 0.865 1.113 1.00 1.16 H new ATOM 0 HA LYS A 12 10.572 1.543 1.962 1.00 1.10 H new ATOM 0 HB2 LYS A 12 12.720 2.468 2.750 1.00 1.21 H new ATOM 0 HB3 LYS A 12 12.956 3.253 1.201 1.00 1.21 H new ATOM 0 HG2 LYS A 12 10.749 4.345 1.466 1.00 1.41 H new ATOM 0 HG3 LYS A 12 10.614 3.623 3.057 1.00 1.41 H new ATOM 0 HD2 LYS A 12 11.997 4.394 3.712 1.00 1.99 H new ATOM 0 HD3 LYS A 12 12.706 4.771 2.155 1.00 1.99 H new ATOM 0 HE2 LYS A 12 10.907 5.836 2.272 1.00 2.57 H new ATOM 0 HE3 LYS A 12 11.369 5.462 3.921 1.00 2.57 H new ATOM 0 HZ1 LYS A 12 11.026 6.616 3.365 1.00 3.37 H new ATOM 0 HZ2 LYS A 12 12.641 6.209 3.694 1.00 3.37 H new ATOM 0 HZ3 LYS A 12 12.165 6.575 2.106 1.00 3.37 H new ATOM 181 N GLU A 13 11.240 2.532 -0.957 1.00 0.97 N ATOM 182 CA GLU A 13 10.590 3.074 -2.123 1.00 1.07 C ATOM 183 C GLU A 13 9.565 2.128 -2.643 1.00 1.08 C ATOM 184 O GLU A 13 8.558 2.487 -3.197 1.00 1.10 O ATOM 185 CB GLU A 13 11.639 3.313 -3.130 1.00 1.35 C ATOM 186 CG GLU A 13 11.607 4.457 -3.575 1.00 1.80 C ATOM 187 CD GLU A 13 11.622 4.677 -4.075 1.00 2.56 C ATOM 188 OE1 GLU A 13 11.664 4.704 -4.247 1.00 3.24 O ATOM 189 OE2 GLU A 13 11.590 4.814 -4.276 1.00 3.09 O ATOM 0 H GLU A 13 12.205 2.227 -1.084 1.00 0.97 H new ATOM 0 HA GLU A 13 10.072 4.002 -1.879 1.00 1.07 H new ATOM 0 HB2 GLU A 13 12.616 3.126 -2.685 1.00 1.35 H new ATOM 0 HB3 GLU A 13 11.521 2.604 -3.949 1.00 1.35 H new ATOM 0 HG2 GLU A 13 10.688 4.862 -3.152 1.00 1.80 H new ATOM 0 HG3 GLU A 13 12.436 4.946 -3.063 1.00 1.80 H new ATOM 196 N PHE A 14 9.816 0.920 -2.470 1.00 1.21 N ATOM 197 CA PHE A 14 8.861 -0.050 -2.955 1.00 1.41 C ATOM 198 C PHE A 14 7.543 0.078 -2.262 1.00 1.27 C ATOM 199 O PHE A 14 6.483 0.020 -2.830 1.00 1.33 O ATOM 200 CB PHE A 14 9.439 -1.381 -2.726 1.00 1.71 C ATOM 201 CG PHE A 14 8.484 -2.372 -3.251 1.00 1.96 C ATOM 202 CD1 PHE A 14 8.156 -2.706 -3.902 1.00 2.42 C ATOM 203 CD2 PHE A 14 7.925 -2.957 -3.087 1.00 2.32 C ATOM 204 CE1 PHE A 14 7.270 -3.625 -4.389 1.00 2.66 C ATOM 205 CE2 PHE A 14 7.039 -3.876 -3.573 1.00 2.55 C ATOM 206 CZ PHE A 14 6.712 -4.210 -4.224 1.00 2.48 C ATOM 0 H PHE A 14 10.645 0.543 -2.011 1.00 1.21 H new ATOM 0 HA PHE A 14 8.670 0.116 -4.015 1.00 1.41 H new ATOM 0 HB2 PHE A 14 10.402 -1.473 -3.228 1.00 1.71 H new ATOM 0 HB3 PHE A 14 9.617 -1.545 -1.663 1.00 1.71 H new ATOM 0 HD1 PHE A 14 8.606 -2.225 -4.758 1.00 2.42 H new ATOM 0 HD2 PHE A 14 7.870 -3.026 -2.011 1.00 2.32 H new ATOM 0 HE1 PHE A 14 7.324 -3.555 -5.465 1.00 2.66 H new ATOM 0 HE2 PHE A 14 6.588 -4.356 -2.717 1.00 2.55 H new ATOM 0 HZ PHE A 14 6.014 -4.934 -4.618 1.00 2.48 H new ATOM 216 N GLY A 15 7.598 0.255 -1.042 1.00 1.18 N ATOM 217 CA GLY A 15 6.348 0.392 -0.317 1.00 1.21 C ATOM 218 C GLY A 15 5.812 1.750 -0.486 1.00 1.00 C ATOM 219 O GLY A 15 4.815 2.124 -0.026 1.00 1.23 O ATOM 0 H GLY A 15 8.450 0.315 -0.485 1.00 1.18 H new ATOM 0 HA2 GLY A 15 5.626 -0.340 -0.680 1.00 1.21 H new ATOM 0 HA3 GLY A 15 6.508 0.185 0.741 1.00 1.21 H new ATOM 223 N ASN A 16 6.478 2.492 -1.140 1.00 0.76 N ATOM 224 CA ASN A 16 6.038 3.827 -1.346 1.00 0.85 C ATOM 225 C ASN A 16 5.190 3.909 -2.580 1.00 0.84 C ATOM 226 O ASN A 16 4.060 4.312 -2.565 1.00 0.87 O ATOM 227 CB ASN A 16 7.268 4.675 -1.465 1.00 1.04 C ATOM 228 CG ASN A 16 6.877 6.088 -1.321 1.00 1.34 C ATOM 229 OD1 ASN A 16 6.333 6.676 -1.177 1.00 1.34 O ATOM 230 ND2 ASN A 16 7.132 6.662 -1.356 1.00 2.18 N ATOM 0 H ASN A 16 7.365 2.250 -1.581 1.00 0.76 H new ATOM 0 HA ASN A 16 5.421 4.176 -0.518 1.00 0.85 H new ATOM 0 HB2 ASN A 16 7.992 4.402 -0.697 1.00 1.04 H new ATOM 0 HB3 ASN A 16 7.749 4.511 -2.429 1.00 1.04 H new ATOM 0 HD21 ASN A 16 6.554 7.487 -1.195 1.00 2.18 H new ATOM 0 HD22 ASN A 16 8.123 6.767 -1.573 1.00 2.18 H new ATOM 237 N THR A 17 5.733 3.535 -3.650 1.00 0.95 N ATOM 238 CA THR A 17 4.976 3.590 -4.893 1.00 1.12 C ATOM 239 C THR A 17 3.722 2.741 -4.820 1.00 0.94 C ATOM 240 O THR A 17 2.932 2.887 -3.962 1.00 0.76 O ATOM 241 CB THR A 17 5.897 3.148 -5.971 1.00 1.39 C ATOM 242 OG1 THR A 17 5.238 3.244 -7.182 1.00 1.62 O ATOM 243 CG2 THR A 17 6.324 1.768 -5.732 1.00 1.37 C ATOM 0 H THR A 17 6.687 3.184 -3.732 1.00 0.95 H new ATOM 0 HA THR A 17 4.623 4.602 -5.092 1.00 1.12 H new ATOM 0 HB THR A 17 6.784 3.782 -5.985 1.00 1.39 H new ATOM 0 HG1 THR A 17 5.836 2.957 -7.903 1.00 1.62 H new ATOM 0 HG21 THR A 17 6.999 1.453 -6.528 1.00 1.37 H new ATOM 0 HG22 THR A 17 6.840 1.707 -4.774 1.00 1.37 H new ATOM 0 HG23 THR A 17 5.452 1.115 -5.716 1.00 1.37 H new ATOM 251 N LEU A 18 3.532 1.879 -5.722 1.00 1.11 N ATOM 252 CA LEU A 18 2.337 1.016 -5.749 1.00 1.07 C ATOM 253 C LEU A 18 1.731 0.853 -4.405 1.00 0.77 C ATOM 254 O LEU A 18 0.547 0.884 -4.264 1.00 0.69 O ATOM 255 CB LEU A 18 2.754 -0.301 -6.269 1.00 1.35 C ATOM 256 CG LEU A 18 1.667 -1.297 -6.020 1.00 1.39 C ATOM 257 CD1 LEU A 18 1.646 -2.283 -6.902 1.00 1.78 C ATOM 258 CD2 LEU A 18 1.799 -1.875 -4.840 1.00 1.45 C ATOM 0 H LEU A 18 4.181 1.715 -6.491 1.00 1.11 H new ATOM 0 HA LEU A 18 1.579 1.477 -6.382 1.00 1.07 H new ATOM 0 HB2 LEU A 18 2.964 -0.234 -7.337 1.00 1.35 H new ATOM 0 HB3 LEU A 18 3.675 -0.622 -5.783 1.00 1.35 H new ATOM 0 HG LEU A 18 0.750 -0.712 -6.088 1.00 1.39 H new ATOM 0 HD11 LEU A 18 0.833 -2.969 -6.662 1.00 1.78 H new ATOM 0 HD12 LEU A 18 1.493 -1.874 -7.901 1.00 1.78 H new ATOM 0 HD13 LEU A 18 2.594 -2.819 -6.871 1.00 1.78 H new ATOM 0 HD21 LEU A 18 0.991 -2.592 -4.694 1.00 1.45 H new ATOM 0 HD22 LEU A 18 2.757 -2.393 -4.794 1.00 1.45 H new ATOM 0 HD23 LEU A 18 1.757 -1.118 -4.057 1.00 1.45 H new ATOM 270 N GLU A 19 2.517 0.670 -3.421 1.00 0.70 N ATOM 271 CA GLU A 19 1.944 0.501 -2.104 1.00 0.65 C ATOM 272 C GLU A 19 0.969 1.590 -1.815 1.00 0.52 C ATOM 273 O GLU A 19 -0.211 1.380 -1.682 1.00 0.54 O ATOM 274 CB GLU A 19 3.061 0.509 -1.096 1.00 0.77 C ATOM 275 CG GLU A 19 2.801 -0.485 -0.115 1.00 1.16 C ATOM 276 CD GLU A 19 3.725 -0.274 1.036 1.00 1.38 C ATOM 277 OE1 GLU A 19 3.963 0.071 1.585 1.00 1.52 O ATOM 278 OE2 GLU A 19 4.179 -0.463 1.350 1.00 2.03 O ATOM 0 H GLU A 19 3.535 0.630 -3.473 1.00 0.70 H new ATOM 0 HA GLU A 19 1.407 -0.446 -2.052 1.00 0.65 H new ATOM 0 HB2 GLU A 19 4.014 0.314 -1.588 1.00 0.77 H new ATOM 0 HB3 GLU A 19 3.139 1.490 -0.627 1.00 0.77 H new ATOM 0 HG2 GLU A 19 1.764 -0.426 0.217 1.00 1.16 H new ATOM 0 HG3 GLU A 19 2.945 -1.479 -0.537 1.00 1.16 H new ATOM 285 N ASP A 20 1.449 2.749 -1.712 1.00 0.61 N ATOM 286 CA ASP A 20 0.538 3.843 -1.430 1.00 0.82 C ATOM 287 C ASP A 20 -0.670 3.767 -2.333 1.00 0.74 C ATOM 288 O ASP A 20 -1.738 4.219 -2.039 1.00 0.88 O ATOM 289 CB ASP A 20 1.268 5.117 -1.646 1.00 1.10 C ATOM 290 CG ASP A 20 1.243 5.916 -0.449 1.00 1.41 C ATOM 291 OD1 ASP A 20 1.021 6.300 -0.024 1.00 1.85 O ATOM 292 OD2 ASP A 20 1.447 6.131 0.023 1.00 1.90 O ATOM 0 H ASP A 20 2.433 2.998 -1.809 1.00 0.61 H new ATOM 0 HA ASP A 20 0.187 3.783 -0.400 1.00 0.82 H new ATOM 0 HB2 ASP A 20 2.299 4.909 -1.931 1.00 1.10 H new ATOM 0 HB3 ASP A 20 0.814 5.669 -2.469 1.00 1.10 H new ATOM 297 N LYS A 21 -0.503 3.193 -3.433 1.00 0.63 N ATOM 298 CA LYS A 21 -1.632 3.073 -4.368 1.00 0.72 C ATOM 299 C LYS A 21 -2.632 2.086 -3.858 1.00 0.55 C ATOM 300 O LYS A 21 -3.821 2.295 -3.874 1.00 0.59 O ATOM 301 CB LYS A 21 -1.100 2.629 -5.678 1.00 0.94 C ATOM 302 CG LYS A 21 -2.172 2.823 -6.715 1.00 1.18 C ATOM 303 CD LYS A 21 -1.936 2.712 -7.662 1.00 1.93 C ATOM 304 CE LYS A 21 -2.235 2.652 -8.565 1.00 2.42 C ATOM 305 NZ LYS A 21 -1.941 2.341 -8.891 1.00 3.28 N ATOM 0 H LYS A 21 0.376 2.786 -3.753 1.00 0.63 H new ATOM 0 HA LYS A 21 -2.133 4.035 -4.470 1.00 0.72 H new ATOM 0 HB2 LYS A 21 -0.210 3.202 -5.940 1.00 0.94 H new ATOM 0 HB3 LYS A 21 -0.802 1.581 -5.631 1.00 0.94 H new ATOM 0 HG2 LYS A 21 -2.979 2.125 -6.491 1.00 1.18 H new ATOM 0 HG3 LYS A 21 -2.575 3.828 -6.590 1.00 1.18 H new ATOM 0 HD2 LYS A 21 -1.215 3.523 -7.764 1.00 1.93 H new ATOM 0 HD3 LYS A 21 -1.367 1.785 -7.599 1.00 1.93 H new ATOM 0 HE2 LYS A 21 -3.258 2.277 -8.564 1.00 2.42 H new ATOM 0 HE3 LYS A 21 -2.265 3.658 -8.984 1.00 2.42 H new ATOM 0 HZ1 LYS A 21 -2.498 2.100 -9.736 1.00 3.28 H new ATOM 0 HZ2 LYS A 21 -1.082 2.852 -9.177 1.00 3.28 H new ATOM 0 HZ3 LYS A 21 -1.674 1.469 -8.391 1.00 3.28 H new ATOM 319 N ALA A 22 -2.150 1.019 -3.394 1.00 0.53 N ATOM 320 CA ALA A 22 -3.048 0.011 -2.864 1.00 0.69 C ATOM 321 C ALA A 22 -3.908 0.614 -1.823 1.00 0.66 C ATOM 322 O ALA A 22 -5.102 0.437 -1.784 1.00 0.73 O ATOM 323 CB ALA A 22 -2.207 -1.074 -2.282 1.00 0.95 C ATOM 0 H ALA A 22 -1.157 0.790 -3.355 1.00 0.53 H new ATOM 0 HA ALA A 22 -3.693 -0.391 -3.645 1.00 0.69 H new ATOM 0 HB1 ALA A 22 -2.850 -1.853 -1.872 1.00 0.95 H new ATOM 0 HB2 ALA A 22 -1.573 -1.499 -3.060 1.00 0.95 H new ATOM 0 HB3 ALA A 22 -1.583 -0.664 -1.488 1.00 0.95 H new ATOM 329 N TRP A 23 -3.309 1.342 -0.986 1.00 0.72 N ATOM 330 CA TRP A 23 -4.066 1.977 0.037 1.00 0.97 C ATOM 331 C TRP A 23 -4.983 2.977 -0.582 1.00 0.93 C ATOM 332 O TRP A 23 -6.070 3.220 -0.137 1.00 1.09 O ATOM 333 CB TRP A 23 -3.069 2.627 0.927 1.00 1.20 C ATOM 334 CG TRP A 23 -3.019 2.052 2.106 1.00 1.60 C ATOM 335 CD1 TRP A 23 -2.181 1.199 2.326 1.00 1.89 C ATOM 336 CD2 TRP A 23 -3.829 2.267 3.223 1.00 1.94 C ATOM 337 NE1 TRP A 23 -2.427 0.885 3.520 1.00 2.44 N ATOM 338 CE2 TRP A 23 -3.439 1.520 4.112 1.00 2.43 C ATOM 339 CE3 TRP A 23 -4.854 3.034 3.543 1.00 1.98 C ATOM 340 CZ2 TRP A 23 -4.054 1.538 5.289 1.00 2.85 C ATOM 341 CZ3 TRP A 23 -5.479 3.056 4.726 1.00 2.36 C ATOM 342 CH2 TRP A 23 -5.079 2.309 5.598 1.00 2.76 C ATOM 0 H TRP A 23 -2.305 1.524 -0.972 1.00 0.72 H new ATOM 0 HA TRP A 23 -4.686 1.280 0.601 1.00 0.97 H new ATOM 0 HB2 TRP A 23 -2.085 2.586 0.461 1.00 1.20 H new ATOM 0 HB3 TRP A 23 -3.321 3.681 1.047 1.00 1.20 H new ATOM 0 HD1 TRP A 23 -1.420 0.810 1.666 1.00 1.89 H new ATOM 0 HE1 TRP A 23 -1.879 0.179 4.011 1.00 2.44 H new ATOM 0 HE3 TRP A 23 -5.222 3.705 2.781 1.00 1.98 H new ATOM 0 HZ2 TRP A 23 -3.686 0.869 6.053 1.00 2.85 H new ATOM 0 HZ3 TRP A 23 -6.314 3.718 4.901 1.00 2.36 H new ATOM 0 HH2 TRP A 23 -5.539 2.278 6.575 1.00 2.76 H new ATOM 353 N GLU A 24 -4.547 3.548 -1.619 1.00 0.81 N ATOM 354 CA GLU A 24 -5.380 4.520 -2.293 1.00 0.97 C ATOM 355 C GLU A 24 -6.631 3.859 -2.806 1.00 0.83 C ATOM 356 O GLU A 24 -7.652 4.449 -2.999 1.00 1.00 O ATOM 357 CB GLU A 24 -4.596 5.085 -3.415 1.00 1.07 C ATOM 358 CG GLU A 24 -5.412 6.147 -4.067 1.00 1.37 C ATOM 359 CD GLU A 24 -5.191 6.738 -4.286 1.00 2.31 C ATOM 360 OE1 GLU A 24 -5.174 6.504 -4.200 1.00 3.16 O ATOM 361 OE2 GLU A 24 -5.043 7.413 -4.535 1.00 2.67 O ATOM 0 H GLU A 24 -3.633 3.384 -2.041 1.00 0.81 H new ATOM 0 HA GLU A 24 -5.678 5.312 -1.606 1.00 0.97 H new ATOM 0 HB2 GLU A 24 -3.656 5.499 -3.051 1.00 1.07 H new ATOM 0 HB3 GLU A 24 -4.344 4.305 -4.133 1.00 1.07 H new ATOM 0 HG2 GLU A 24 -5.876 5.670 -4.930 1.00 1.37 H new ATOM 0 HG3 GLU A 24 -6.211 6.377 -3.362 1.00 1.37 H new ATOM 368 N VAL A 25 -6.553 2.630 -3.027 1.00 0.61 N ATOM 369 CA VAL A 25 -7.720 1.909 -3.524 1.00 0.62 C ATOM 370 C VAL A 25 -8.688 1.667 -2.417 1.00 0.71 C ATOM 371 O VAL A 25 -9.872 1.523 -2.612 1.00 0.77 O ATOM 372 CB VAL A 25 -7.232 0.630 -4.084 1.00 0.72 C ATOM 373 CG1 VAL A 25 -8.358 -0.350 -4.103 1.00 0.93 C ATOM 374 CG2 VAL A 25 -6.738 0.849 -5.455 1.00 0.91 C ATOM 0 H VAL A 25 -5.717 2.063 -2.887 1.00 0.61 H new ATOM 0 HA VAL A 25 -8.241 2.487 -4.288 1.00 0.62 H new ATOM 0 HB VAL A 25 -6.418 0.242 -3.471 1.00 0.72 H new ATOM 0 HG11 VAL A 25 -8.009 -1.297 -4.514 1.00 0.93 H new ATOM 0 HG12 VAL A 25 -8.721 -0.507 -3.087 1.00 0.93 H new ATOM 0 HG13 VAL A 25 -9.168 0.038 -4.721 1.00 0.93 H new ATOM 0 HG21 VAL A 25 -6.378 -0.094 -5.867 1.00 0.91 H new ATOM 0 HG22 VAL A 25 -7.547 1.232 -6.077 1.00 0.91 H new ATOM 0 HG23 VAL A 25 -5.922 1.572 -5.437 1.00 0.91 H new ATOM 384 N ILE A 26 -8.194 1.629 -1.256 1.00 0.86 N ATOM 385 CA ILE A 26 -9.088 1.410 -0.141 1.00 1.13 C ATOM 386 C ILE A 26 -10.102 2.506 -0.088 1.00 1.22 C ATOM 387 O ILE A 26 -11.141 2.395 0.490 1.00 1.39 O ATOM 388 CB ILE A 26 -8.266 1.395 1.099 1.00 1.38 C ATOM 389 CG1 ILE A 26 -7.266 0.289 1.043 1.00 1.37 C ATOM 390 CG2 ILE A 26 -9.185 1.206 2.254 1.00 1.71 C ATOM 391 CD1 ILE A 26 -6.176 0.508 2.049 1.00 1.58 C ATOM 0 H ILE A 26 -7.207 1.740 -1.024 1.00 0.86 H new ATOM 0 HA ILE A 26 -9.620 0.464 -0.247 1.00 1.13 H new ATOM 0 HB ILE A 26 -7.720 2.333 1.203 1.00 1.38 H new ATOM 0 HG12 ILE A 26 -7.759 -0.664 1.236 1.00 1.37 H new ATOM 0 HG13 ILE A 26 -6.838 0.230 0.042 1.00 1.37 H new ATOM 0 HG21 ILE A 26 -8.609 1.191 3.179 1.00 1.71 H new ATOM 0 HG22 ILE A 26 -9.902 2.026 2.287 1.00 1.71 H new ATOM 0 HG23 ILE A 26 -9.719 0.262 2.144 1.00 1.71 H new ATOM 0 HD11 ILE A 26 -5.458 -0.310 1.991 1.00 1.58 H new ATOM 0 HD12 ILE A 26 -5.670 1.450 1.838 1.00 1.58 H new ATOM 0 HD13 ILE A 26 -6.606 0.543 3.050 1.00 1.58 H new ATOM 403 N ASN A 27 -9.799 3.567 -0.688 1.00 1.19 N ATOM 404 CA ASN A 27 -10.735 4.681 -0.679 1.00 1.40 C ATOM 405 C ASN A 27 -11.740 4.548 -1.787 1.00 1.28 C ATOM 406 O ASN A 27 -12.813 5.082 -1.750 1.00 1.45 O ATOM 407 CB ASN A 27 -9.950 5.937 -0.841 1.00 1.58 C ATOM 408 CG ASN A 27 -10.650 6.992 -0.302 1.00 2.04 C ATOM 409 OD1 ASN A 27 -11.004 7.464 -0.169 1.00 2.32 O ATOM 410 ND2 ASN A 27 -10.867 7.385 0.015 1.00 2.70 N ATOM 0 H ASN A 27 -8.930 3.726 -1.198 1.00 1.19 H new ATOM 0 HA ASN A 27 -11.287 4.693 0.261 1.00 1.40 H new ATOM 0 HB2 ASN A 27 -8.983 5.839 -0.348 1.00 1.58 H new ATOM 0 HB3 ASN A 27 -9.752 6.120 -1.897 1.00 1.58 H new ATOM 0 HD21 ASN A 27 -11.561 8.026 -0.370 1.00 2.70 H new ATOM 0 HD22 ASN A 27 -10.576 7.474 0.989 1.00 2.70 H new ATOM 417 N ARG A 28 -11.408 3.837 -2.769 1.00 1.05 N ATOM 418 CA ARG A 28 -12.357 3.673 -3.866 1.00 1.05 C ATOM 419 C ARG A 28 -13.235 2.502 -3.607 1.00 1.00 C ATOM 420 O ARG A 28 -14.266 2.338 -4.187 1.00 1.11 O ATOM 421 CB ARG A 28 -11.586 3.474 -5.117 1.00 1.05 C ATOM 422 CG ARG A 28 -10.935 2.149 -5.115 1.00 0.94 C ATOM 423 CD ARG A 28 -11.239 1.450 -6.331 1.00 1.16 C ATOM 424 NE ARG A 28 -12.531 1.246 -6.340 1.00 1.48 N ATOM 425 CZ ARG A 28 -12.934 0.254 -6.799 1.00 1.87 C ATOM 426 NH1 ARG A 28 -12.916 -0.445 -7.047 1.00 2.26 N ATOM 427 NH2 ARG A 28 -13.355 -0.039 -7.009 1.00 2.46 N ATOM 0 H ARG A 28 -10.517 3.352 -2.875 1.00 1.05 H new ATOM 0 HA ARG A 28 -12.989 4.556 -3.956 1.00 1.05 H new ATOM 0 HB2 ARG A 28 -12.249 3.559 -5.978 1.00 1.05 H new ATOM 0 HB3 ARG A 28 -10.833 4.256 -5.216 1.00 1.05 H new ATOM 0 HG2 ARG A 28 -9.856 2.265 -5.013 1.00 0.94 H new ATOM 0 HG3 ARG A 28 -11.276 1.569 -4.258 1.00 0.94 H new ATOM 0 HD2 ARG A 28 -10.935 2.035 -7.199 1.00 1.16 H new ATOM 0 HD3 ARG A 28 -10.699 0.505 -6.378 1.00 1.16 H new ATOM 0 HE ARG A 28 -13.171 1.940 -5.954 1.00 1.48 H new ATOM 0 HH11 ARG A 28 -12.044 -0.973 -7.020 1.00 2.26 H new ATOM 0 HH12 ARG A 28 -13.763 -0.878 -7.415 1.00 2.26 H new ATOM 0 HH21 ARG A 28 -14.281 0.381 -7.085 1.00 2.46 H new ATOM 0 HH22 ARG A 28 -13.204 -0.999 -7.320 1.00 2.46 H new ATOM 441 N ILE A 29 -12.817 1.686 -2.740 1.00 0.96 N ATOM 442 CA ILE A 29 -13.596 0.510 -2.427 1.00 1.11 C ATOM 443 C ILE A 29 -14.300 0.695 -1.140 1.00 1.31 C ATOM 444 O ILE A 29 -15.341 0.163 -0.901 1.00 1.50 O ATOM 445 CB ILE A 29 -12.628 -0.620 -2.311 1.00 1.18 C ATOM 446 CG1 ILE A 29 -12.192 -1.032 -3.664 1.00 1.19 C ATOM 447 CG2 ILE A 29 -13.297 -1.761 -1.629 1.00 1.46 C ATOM 448 CD1 ILE A 29 -10.905 -1.816 -3.566 1.00 1.29 C ATOM 0 H ILE A 29 -11.946 1.783 -2.219 1.00 0.96 H new ATOM 0 HA ILE A 29 -14.344 0.319 -3.196 1.00 1.11 H new ATOM 0 HB ILE A 29 -11.758 -0.308 -1.733 1.00 1.18 H new ATOM 0 HG12 ILE A 29 -12.964 -1.639 -4.136 1.00 1.19 H new ATOM 0 HG13 ILE A 29 -12.047 -0.154 -4.293 1.00 1.19 H new ATOM 0 HG21 ILE A 29 -12.598 -2.592 -1.539 1.00 1.46 H new ATOM 0 HG22 ILE A 29 -13.622 -1.451 -0.636 1.00 1.46 H new ATOM 0 HG23 ILE A 29 -14.162 -2.076 -2.212 1.00 1.46 H new ATOM 0 HD11 ILE A 29 -10.586 -2.118 -4.564 1.00 1.29 H new ATOM 0 HD12 ILE A 29 -10.134 -1.194 -3.111 1.00 1.29 H new ATOM 0 HD13 ILE A 29 -11.065 -2.702 -2.952 1.00 1.29 H new ATOM 460 N LYS A 30 -13.714 1.432 -0.308 1.00 1.36 N ATOM 461 CA LYS A 30 -14.307 1.656 0.986 1.00 1.66 C ATOM 462 C LYS A 30 -15.494 2.561 0.868 1.00 1.74 C ATOM 463 O LYS A 30 -16.474 2.421 1.485 1.00 2.02 O ATOM 464 CB LYS A 30 -13.266 2.253 1.887 1.00 1.79 C ATOM 465 CG LYS A 30 -13.610 2.270 3.049 1.00 2.22 C ATOM 466 CD LYS A 30 -13.603 2.482 3.657 1.00 2.72 C ATOM 467 CE LYS A 30 -13.422 2.545 4.655 1.00 3.08 C ATOM 468 NZ LYS A 30 -13.357 2.337 5.488 1.00 3.54 N ATOM 0 H LYS A 30 -12.824 1.904 -0.469 1.00 1.36 H new ATOM 0 HA LYS A 30 -14.655 0.712 1.406 1.00 1.66 H new ATOM 0 HB2 LYS A 30 -12.341 1.684 1.794 1.00 1.79 H new ATOM 0 HB3 LYS A 30 -13.049 3.270 1.561 1.00 1.79 H new ATOM 0 HG2 LYS A 30 -14.681 2.375 2.876 1.00 2.22 H new ATOM 0 HG3 LYS A 30 -13.424 1.218 3.265 1.00 2.22 H new ATOM 0 HD2 LYS A 30 -13.204 3.468 3.418 1.00 2.72 H new ATOM 0 HD3 LYS A 30 -14.685 2.587 3.742 1.00 2.72 H new ATOM 0 HE2 LYS A 30 -12.392 2.887 4.553 1.00 3.08 H new ATOM 0 HE3 LYS A 30 -14.037 3.430 4.817 1.00 3.08 H new ATOM 0 HZ1 LYS A 30 -13.455 3.194 6.069 1.00 3.54 H new ATOM 0 HZ2 LYS A 30 -14.108 1.663 5.737 1.00 3.54 H new ATOM 0 HZ3 LYS A 30 -12.429 1.903 5.666 1.00 3.54 H new