USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 156 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 50:sc= 0.0392 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.0202 X(o=-0.02,f=-0.19) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N LYS A 3 -0.565 8.207 -4.734 1.00 13.24 N ATOM 32 CA LYS A 3 0.357 8.429 -3.633 1.00 42.01 C ATOM 33 C LYS A 3 0.660 9.925 -3.520 1.00 75.42 C ATOM 34 O LYS A 3 0.723 10.626 -4.528 1.00 43.44 O ATOM 35 CB LYS A 3 1.606 7.560 -3.797 1.00 34.11 C ATOM 36 CG LYS A 3 2.417 7.990 -5.021 1.00 13.43 C ATOM 37 CD LYS A 3 2.524 6.851 -6.036 1.00 72.21 C ATOM 38 CE LYS A 3 1.675 7.140 -7.276 1.00 64.20 C ATOM 39 NZ LYS A 3 0.761 6.009 -7.554 1.00 5.24 N ATOM 0 HA LYS A 3 -0.096 8.123 -2.690 1.00 42.01 H new ATOM 0 HB2 LYS A 3 2.224 7.634 -2.902 1.00 34.11 H new ATOM 0 HB3 LYS A 3 1.315 6.514 -3.898 1.00 34.11 H new ATOM 0 HG2 LYS A 3 1.946 8.855 -5.488 1.00 13.43 H new ATOM 0 HG3 LYS A 3 3.415 8.300 -4.710 1.00 13.43 H new ATOM 0 HD2 LYS A 3 3.566 6.716 -6.327 1.00 72.21 H new ATOM 0 HD3 LYS A 3 2.198 5.918 -5.577 1.00 72.21 H new ATOM 0 HE2 LYS A 3 1.098 8.052 -7.124 1.00 64.20 H new ATOM 0 HE3 LYS A 3 2.323 7.311 -8.136 1.00 64.20 H new ATOM 0 HZ1 LYS A 3 0.192 6.222 -8.398 1.00 5.24 H new ATOM 0 HZ2 LYS A 3 1.317 5.146 -7.719 1.00 5.24 H new ATOM 0 HZ3 LYS A 3 0.131 5.864 -6.740 1.00 5.24 H new ATOM 52 N TRP A 4 0.838 10.368 -2.285 1.00 13.24 N ATOM 53 CA TRP A 4 1.132 11.768 -2.027 1.00 32.41 C ATOM 54 C TRP A 4 2.598 11.872 -1.602 1.00 12.13 C ATOM 55 O TRP A 4 3.329 10.883 -1.631 1.00 55.13 O ATOM 56 CB TRP A 4 0.166 12.349 -0.992 1.00 44.34 C ATOM 57 CG TRP A 4 -0.112 11.420 0.191 1.00 71.24 C ATOM 58 CD1 TRP A 4 -0.771 10.253 0.186 1.00 70.02 C ATOM 59 CD2 TRP A 4 0.290 11.628 1.561 1.00 40.10 C ATOM 60 NE1 TRP A 4 -0.823 9.696 1.448 1.00 40.34 N ATOM 61 CE2 TRP A 4 -0.157 10.559 2.310 1.00 11.13 C ATOM 62 CE3 TRP A 4 1.008 12.685 2.148 1.00 60.02 C ATOM 63 CZ2 TRP A 4 0.064 10.443 3.688 1.00 75.11 C ATOM 64 CZ3 TRP A 4 1.220 12.554 3.526 1.00 62.25 C ATOM 65 CH2 TRP A 4 0.777 11.484 4.294 1.00 15.11 C ATOM 0 H TRP A 4 0.784 9.783 -1.451 1.00 13.24 H new ATOM 0 HA TRP A 4 0.987 12.365 -2.927 1.00 32.41 H new ATOM 0 HB2 TRP A 4 0.574 13.287 -0.616 1.00 44.34 H new ATOM 0 HB3 TRP A 4 -0.777 12.586 -1.484 1.00 44.34 H new ATOM 0 HD1 TRP A 4 -1.207 9.805 -0.695 1.00 70.02 H new ATOM 0 HE1 TRP A 4 -1.268 8.814 1.701 1.00 40.34 H new ATOM 0 HE3 TRP A 4 1.368 13.531 1.581 1.00 60.02 H new ATOM 0 HZ2 TRP A 4 -0.296 9.596 4.253 1.00 75.11 H new ATOM 0 HZ3 TRP A 4 1.766 13.340 4.027 1.00 62.25 H new ATOM 0 HH2 TRP A 4 0.982 11.456 5.354 1.00 15.11 H new ATOM 76 N THR A 5 2.984 13.079 -1.216 1.00 2.31 N ATOM 77 CA THR A 5 4.350 13.326 -0.785 1.00 71.02 C ATOM 78 C THR A 5 4.365 14.236 0.445 1.00 70.23 C ATOM 79 O THR A 5 4.090 15.430 0.341 1.00 2.31 O ATOM 80 CB THR A 5 5.124 13.898 -1.974 1.00 5.20 C ATOM 81 OG1 THR A 5 4.194 14.774 -2.605 1.00 45.21 O ATOM 82 CG2 THR A 5 5.425 12.843 -3.040 1.00 72.31 C ATOM 0 H THR A 5 2.375 13.897 -1.193 1.00 2.31 H new ATOM 0 HA THR A 5 4.840 12.403 -0.473 1.00 71.02 H new ATOM 0 HB THR A 5 6.059 14.334 -1.622 1.00 5.20 H new ATOM 0 HG1 THR A 5 3.797 15.367 -1.934 1.00 45.21 H new ATOM 0 HG21 THR A 5 5.976 13.302 -3.861 1.00 72.31 H new ATOM 0 HG22 THR A 5 6.025 12.045 -2.603 1.00 72.31 H new ATOM 0 HG23 THR A 5 4.490 12.429 -3.417 1.00 72.31 H new ATOM 90 N TYR A 6 4.689 13.636 1.581 1.00 52.02 N ATOM 91 CA TYR A 6 4.743 14.377 2.829 1.00 4.34 C ATOM 92 C TYR A 6 6.159 14.892 3.100 1.00 34.01 C ATOM 93 O TYR A 6 6.383 16.100 3.160 1.00 71.13 O ATOM 94 CB TYR A 6 4.356 13.384 3.927 1.00 42.12 C ATOM 95 CG TYR A 6 3.900 14.043 5.230 1.00 53.23 C ATOM 96 CD1 TYR A 6 2.905 15.000 5.208 1.00 60.14 C ATOM 97 CD2 TYR A 6 4.482 13.681 6.427 1.00 3.33 C ATOM 98 CE1 TYR A 6 2.475 15.620 6.434 1.00 3.30 C ATOM 99 CE2 TYR A 6 4.053 14.302 7.654 1.00 74.33 C ATOM 100 CZ TYR A 6 3.070 15.241 7.597 1.00 63.55 C ATOM 101 OH TYR A 6 2.664 15.826 8.755 1.00 44.52 O ATOM 0 H TYR A 6 4.917 12.645 1.663 1.00 52.02 H new ATOM 0 HA TYR A 6 4.078 15.239 2.792 1.00 4.34 H new ATOM 0 HB2 TYR A 6 3.556 12.743 3.557 1.00 42.12 H new ATOM 0 HB3 TYR A 6 5.210 12.740 4.137 1.00 42.12 H new ATOM 0 HD1 TYR A 6 2.449 15.283 4.271 1.00 60.14 H new ATOM 0 HD2 TYR A 6 5.260 12.932 6.444 1.00 3.33 H new ATOM 0 HE1 TYR A 6 1.697 16.369 6.430 1.00 3.30 H new ATOM 0 HE2 TYR A 6 4.501 14.028 8.598 1.00 74.33 H new ATOM 0 HH TYR A 6 3.176 15.457 9.505 1.00 44.52 H new ATOM 111 N ASN A 7 7.077 13.950 3.257 1.00 73.33 N ATOM 112 CA ASN A 7 8.464 14.293 3.520 1.00 70.34 C ATOM 113 C ASN A 7 9.368 13.505 2.570 1.00 65.21 C ATOM 114 O ASN A 7 10.271 12.796 3.012 1.00 4.01 O ATOM 115 CB ASN A 7 8.858 13.934 4.954 1.00 73.02 C ATOM 116 CG ASN A 7 8.487 15.059 5.922 1.00 45.41 C ATOM 117 OD1 ASN A 7 8.863 16.208 5.753 1.00 63.35 O ATOM 118 ND2 ASN A 7 7.732 14.667 6.944 1.00 54.45 N ATOM 0 H ASN A 7 6.887 12.949 3.207 1.00 73.33 H new ATOM 0 HA ASN A 7 8.580 15.367 3.373 1.00 70.34 H new ATOM 0 HB2 ASN A 7 8.358 13.013 5.253 1.00 73.02 H new ATOM 0 HB3 ASN A 7 9.930 13.745 5.004 1.00 73.02 H new ATOM 0 HD21 ASN A 7 7.433 15.344 7.646 1.00 54.45 H new ATOM 0 HD22 ASN A 7 7.452 13.690 7.026 1.00 54.45 H new ATOM 125 N GLY A 8 9.095 13.655 1.282 1.00 13.14 N ATOM 126 CA GLY A 8 9.872 12.966 0.266 1.00 5.44 C ATOM 127 C GLY A 8 9.644 11.455 0.332 1.00 53.04 C ATOM 128 O GLY A 8 10.485 10.676 -0.115 1.00 12.51 O ATOM 0 H GLY A 8 8.346 14.244 0.919 1.00 13.14 H new ATOM 0 HA2 GLY A 8 9.596 13.336 -0.721 1.00 5.44 H new ATOM 0 HA3 GLY A 8 10.931 13.184 0.403 1.00 5.44 H new ATOM 132 N ILE A 9 8.501 11.085 0.892 1.00 42.35 N ATOM 133 CA ILE A 9 8.151 9.681 1.021 1.00 62.01 C ATOM 134 C ILE A 9 6.779 9.441 0.388 1.00 41.41 C ATOM 135 O ILE A 9 5.792 10.061 0.783 1.00 25.52 O ATOM 136 CB ILE A 9 8.239 9.239 2.483 1.00 5.31 C ATOM 137 CG1 ILE A 9 7.211 8.149 2.790 1.00 54.14 C ATOM 138 CG2 ILE A 9 8.105 10.436 3.426 1.00 15.35 C ATOM 139 CD1 ILE A 9 7.362 6.967 1.830 1.00 53.22 C ATOM 0 H ILE A 9 7.806 11.734 1.261 1.00 42.35 H new ATOM 0 HA ILE A 9 8.865 9.060 0.480 1.00 62.01 H new ATOM 0 HB ILE A 9 9.225 8.806 2.650 1.00 5.31 H new ATOM 0 HG12 ILE A 9 7.335 7.806 3.817 1.00 54.14 H new ATOM 0 HG13 ILE A 9 6.205 8.560 2.711 1.00 54.14 H new ATOM 0 HG21 ILE A 9 8.171 10.095 4.459 1.00 15.35 H new ATOM 0 HG22 ILE A 9 8.907 11.147 3.227 1.00 15.35 H new ATOM 0 HG23 ILE A 9 7.142 10.920 3.265 1.00 15.35 H new ATOM 0 HD11 ILE A 9 6.619 6.206 2.070 1.00 53.22 H new ATOM 0 HD12 ILE A 9 7.213 7.309 0.806 1.00 53.22 H new ATOM 0 HD13 ILE A 9 8.361 6.543 1.929 1.00 53.22 H new ATOM 151 N THR A 10 6.760 8.542 -0.584 1.00 64.44 N ATOM 152 CA THR A 10 5.526 8.213 -1.276 1.00 74.40 C ATOM 153 C THR A 10 4.670 7.274 -0.423 1.00 25.50 C ATOM 154 O THR A 10 5.040 6.122 -0.201 1.00 21.43 O ATOM 155 CB THR A 10 5.890 7.629 -2.643 1.00 1.24 C ATOM 156 OG1 THR A 10 5.664 8.704 -3.550 1.00 74.15 O ATOM 157 CG2 THR A 10 4.911 6.545 -3.097 1.00 15.13 C ATOM 0 H THR A 10 7.580 8.031 -0.909 1.00 64.44 H new ATOM 0 HA THR A 10 4.916 9.101 -1.438 1.00 74.40 H new ATOM 0 HB THR A 10 6.897 7.214 -2.604 1.00 1.24 H new ATOM 0 HG1 THR A 10 5.877 8.413 -4.461 1.00 74.15 H new ATOM 0 HG21 THR A 10 5.216 6.165 -4.072 1.00 15.13 H new ATOM 0 HG22 THR A 10 4.910 5.730 -2.374 1.00 15.13 H new ATOM 0 HG23 THR A 10 3.909 6.967 -3.169 1.00 15.13 H new ATOM 165 N TYR A 11 3.543 7.801 0.032 1.00 64.11 N ATOM 166 CA TYR A 11 2.633 7.024 0.856 1.00 53.23 C ATOM 167 C TYR A 11 1.652 6.230 -0.010 1.00 2.12 C ATOM 168 O TYR A 11 1.391 6.598 -1.154 1.00 75.51 O ATOM 169 CB TYR A 11 1.850 8.039 1.691 1.00 2.24 C ATOM 170 CG TYR A 11 2.535 8.424 3.004 1.00 32.35 C ATOM 171 CD1 TYR A 11 3.833 8.893 2.994 1.00 15.25 C ATOM 172 CD2 TYR A 11 1.855 8.301 4.199 1.00 15.11 C ATOM 173 CE1 TYR A 11 4.477 9.255 4.230 1.00 11.14 C ATOM 174 CE2 TYR A 11 2.499 8.663 5.435 1.00 31.00 C ATOM 175 CZ TYR A 11 3.778 9.122 5.390 1.00 42.13 C ATOM 176 OH TYR A 11 4.387 9.464 6.557 1.00 73.21 O ATOM 0 H TYR A 11 3.239 8.757 -0.154 1.00 64.11 H new ATOM 0 HA TYR A 11 3.184 6.312 1.471 1.00 53.23 H new ATOM 0 HB2 TYR A 11 1.693 8.939 1.097 1.00 2.24 H new ATOM 0 HB3 TYR A 11 0.865 7.629 1.913 1.00 2.24 H new ATOM 0 HD1 TYR A 11 4.366 8.988 2.059 1.00 15.25 H new ATOM 0 HD2 TYR A 11 0.840 7.933 4.207 1.00 15.11 H new ATOM 0 HE1 TYR A 11 5.492 9.624 4.236 1.00 11.14 H new ATOM 0 HE2 TYR A 11 1.978 8.572 6.377 1.00 31.00 H new ATOM 0 HH TYR A 11 3.769 9.319 7.303 1.00 73.21 H new ATOM 186 N GLU A 12 1.137 5.156 0.570 1.00 55.21 N ATOM 187 CA GLU A 12 0.191 4.307 -0.134 1.00 54.01 C ATOM 188 C GLU A 12 -1.086 4.137 0.691 1.00 15.12 C ATOM 189 O GLU A 12 -1.108 4.452 1.880 1.00 10.10 O ATOM 190 CB GLU A 12 0.814 2.950 -0.466 1.00 33.32 C ATOM 191 CG GLU A 12 1.660 3.031 -1.738 1.00 4.14 C ATOM 192 CD GLU A 12 2.457 1.742 -1.949 1.00 43.32 C ATOM 193 OE1 GLU A 12 3.690 1.747 -1.818 1.00 4.22 O ATOM 194 OE2 GLU A 12 1.750 0.709 -2.260 1.00 24.12 O ATOM 0 H GLU A 12 1.357 4.854 1.519 1.00 55.21 H new ATOM 0 HA GLU A 12 -0.070 4.790 -1.076 1.00 54.01 H new ATOM 0 HB2 GLU A 12 1.434 2.617 0.367 1.00 33.32 H new ATOM 0 HB3 GLU A 12 0.027 2.207 -0.595 1.00 33.32 H new ATOM 0 HG2 GLU A 12 1.014 3.208 -2.598 1.00 4.14 H new ATOM 0 HG3 GLU A 12 2.343 3.878 -1.672 1.00 4.14 H new ATOM 287 N TYR A 22 -9.558 10.120 13.738 1.00 42.14 N ATOM 288 CA TYR A 22 -10.181 9.355 14.804 1.00 4.05 C ATOM 289 C TYR A 22 -10.309 7.880 14.419 1.00 63.03 C ATOM 290 O TYR A 22 -10.172 6.999 15.266 1.00 32.11 O ATOM 291 CB TYR A 22 -11.580 9.946 14.986 1.00 71.05 C ATOM 292 CG TYR A 22 -12.663 9.245 14.162 1.00 3.32 C ATOM 293 CD1 TYR A 22 -13.049 7.960 14.482 1.00 34.24 C ATOM 294 CD2 TYR A 22 -13.253 9.899 13.099 1.00 25.22 C ATOM 295 CE1 TYR A 22 -14.068 7.300 13.707 1.00 13.44 C ATOM 296 CE2 TYR A 22 -14.271 9.239 12.324 1.00 14.43 C ATOM 297 CZ TYR A 22 -14.629 7.973 12.667 1.00 70.34 C ATOM 298 OH TYR A 22 -15.591 7.350 11.935 1.00 73.13 O ATOM 0 HA TYR A 22 -9.583 9.409 15.714 1.00 4.05 H new ATOM 0 HB2 TYR A 22 -11.850 9.895 16.041 1.00 71.05 H new ATOM 0 HB3 TYR A 22 -11.556 11.001 14.713 1.00 71.05 H new ATOM 0 HD1 TYR A 22 -12.587 7.449 15.314 1.00 34.24 H new ATOM 0 HD2 TYR A 22 -12.951 10.905 12.849 1.00 25.22 H new ATOM 0 HE1 TYR A 22 -14.379 6.294 13.946 1.00 13.44 H new ATOM 0 HE2 TYR A 22 -14.740 9.738 11.489 1.00 14.43 H new ATOM 0 HH TYR A 22 -15.902 7.950 11.226 1.00 73.13 H new ATOM 308 N ALA A 23 -10.570 7.656 13.139 1.00 5.51 N ATOM 309 CA ALA A 23 -10.718 6.303 12.631 1.00 44.33 C ATOM 310 C ALA A 23 -9.437 5.515 12.912 1.00 71.43 C ATOM 311 O ALA A 23 -9.465 4.511 13.623 1.00 51.42 O ATOM 312 CB ALA A 23 -11.057 6.352 11.140 1.00 40.33 C ATOM 0 H ALA A 23 -10.683 8.389 12.439 1.00 5.51 H new ATOM 0 HA ALA A 23 -11.538 5.791 13.135 1.00 44.33 H new ATOM 0 HB1 ALA A 23 -11.168 5.337 10.759 1.00 40.33 H new ATOM 0 HB2 ALA A 23 -11.990 6.898 10.997 1.00 40.33 H new ATOM 0 HB3 ALA A 23 -10.255 6.856 10.601 1.00 40.33 H new ATOM 318 N LYS A 24 -8.345 5.998 12.339 1.00 63.04 N ATOM 319 CA LYS A 24 -7.056 5.351 12.518 1.00 32.34 C ATOM 320 C LYS A 24 -6.920 4.889 13.971 1.00 54.41 C ATOM 321 O LYS A 24 -6.448 3.784 14.233 1.00 13.44 O ATOM 322 CB LYS A 24 -5.925 6.272 12.057 1.00 21.23 C ATOM 323 CG LYS A 24 -5.259 5.731 10.791 1.00 60.54 C ATOM 324 CD LYS A 24 -4.338 4.553 11.116 1.00 72.33 C ATOM 325 CE LYS A 24 -4.532 3.412 10.114 1.00 15.34 C ATOM 326 NZ LYS A 24 -3.691 2.252 10.481 1.00 24.52 N ATOM 0 H LYS A 24 -8.326 6.830 11.750 1.00 63.04 H new ATOM 0 HA LYS A 24 -6.986 4.461 11.892 1.00 32.34 H new ATOM 0 HB2 LYS A 24 -6.319 7.270 11.867 1.00 21.23 H new ATOM 0 HB3 LYS A 24 -5.183 6.368 12.850 1.00 21.23 H new ATOM 0 HG2 LYS A 24 -6.023 5.415 10.081 1.00 60.54 H new ATOM 0 HG3 LYS A 24 -4.686 6.524 10.310 1.00 60.54 H new ATOM 0 HD2 LYS A 24 -3.299 4.883 11.100 1.00 72.33 H new ATOM 0 HD3 LYS A 24 -4.542 4.194 12.125 1.00 72.33 H new ATOM 0 HE2 LYS A 24 -5.581 3.115 10.090 1.00 15.34 H new ATOM 0 HE3 LYS A 24 -4.274 3.753 9.111 1.00 15.34 H new ATOM 0 HZ1 LYS A 24 -3.835 1.487 9.791 1.00 24.52 H new ATOM 0 HZ2 LYS A 24 -2.690 2.535 10.481 1.00 24.52 H new ATOM 0 HZ3 LYS A 24 -3.956 1.917 11.429 1.00 24.52 H new ATOM 339 N ARG A 25 -7.343 5.759 14.876 1.00 2.45 N ATOM 340 CA ARG A 25 -7.274 5.455 16.296 1.00 52.13 C ATOM 341 C ARG A 25 -8.217 4.300 16.637 1.00 73.30 C ATOM 342 O ARG A 25 -7.800 3.309 17.235 1.00 10.21 O ATOM 343 CB ARG A 25 -7.648 6.676 17.139 1.00 21.42 C ATOM 344 CG ARG A 25 -6.519 7.709 17.139 1.00 73.31 C ATOM 345 CD ARG A 25 -6.568 8.575 18.399 1.00 32.45 C ATOM 346 NE ARG A 25 -6.599 7.714 19.603 1.00 10.44 N ATOM 347 CZ ARG A 25 -5.497 7.269 20.243 1.00 32.54 C ATOM 348 NH1 ARG A 25 -4.266 7.599 19.799 1.00 61.41 N ATOM 349 NH2 ARG A 25 -5.642 6.505 21.310 1.00 22.14 N ATOM 0 H ARG A 25 -7.735 6.674 14.654 1.00 2.45 H new ATOM 0 HA ARG A 25 -6.247 5.170 16.525 1.00 52.13 H new ATOM 0 HB2 ARG A 25 -8.559 7.128 16.747 1.00 21.42 H new ATOM 0 HB3 ARG A 25 -7.861 6.365 18.162 1.00 21.42 H new ATOM 0 HG2 ARG A 25 -5.556 7.201 17.080 1.00 73.31 H new ATOM 0 HG3 ARG A 25 -6.600 8.342 16.255 1.00 73.31 H new ATOM 0 HD2 ARG A 25 -5.699 9.231 18.433 1.00 32.45 H new ATOM 0 HD3 ARG A 25 -7.450 9.215 18.376 1.00 32.45 H new ATOM 0 HE ARG A 25 -7.510 7.440 19.972 1.00 10.44 H new ATOM 0 HH11 ARG A 25 -4.163 8.189 18.974 1.00 61.41 H new ATOM 0 HH12 ARG A 25 -3.439 7.258 20.289 1.00 61.41 H new ATOM 0 HH21 ARG A 25 -6.576 6.260 21.639 1.00 22.14 H new ATOM 0 HH22 ARG A 25 -4.820 6.160 21.806 1.00 22.14 H new ATOM 362 N ILE A 26 -9.471 4.465 16.242 1.00 31.11 N ATOM 363 CA ILE A 26 -10.477 3.448 16.499 1.00 62.03 C ATOM 364 C ILE A 26 -9.974 2.098 15.983 1.00 0.11 C ATOM 365 O ILE A 26 -10.406 1.049 16.457 1.00 21.52 O ATOM 366 CB ILE A 26 -11.825 3.868 15.910 1.00 33.53 C ATOM 367 CG1 ILE A 26 -12.425 5.037 16.693 1.00 34.05 C ATOM 368 CG2 ILE A 26 -12.784 2.677 15.833 1.00 1.50 C ATOM 369 CD1 ILE A 26 -13.914 5.200 16.380 1.00 11.23 C ATOM 0 H ILE A 26 -9.813 5.288 15.746 1.00 31.11 H new ATOM 0 HA ILE A 26 -10.644 3.338 17.571 1.00 62.03 H new ATOM 0 HB ILE A 26 -11.659 4.215 14.890 1.00 33.53 H new ATOM 0 HG12 ILE A 26 -12.291 4.871 17.762 1.00 34.05 H new ATOM 0 HG13 ILE A 26 -11.895 5.956 16.444 1.00 34.05 H new ATOM 0 HG21 ILE A 26 -13.735 3.002 15.411 1.00 1.50 H new ATOM 0 HG22 ILE A 26 -12.352 1.902 15.200 1.00 1.50 H new ATOM 0 HG23 ILE A 26 -12.949 2.277 16.834 1.00 1.50 H new ATOM 0 HD11 ILE A 26 -14.316 6.038 16.950 1.00 11.23 H new ATOM 0 HD12 ILE A 26 -14.043 5.390 15.315 1.00 11.23 H new ATOM 0 HD13 ILE A 26 -14.445 4.288 16.653 1.00 11.23 H new ATOM 381 N ALA A 27 -9.068 2.169 15.019 1.00 52.22 N ATOM 382 CA ALA A 27 -8.502 0.966 14.434 1.00 60.24 C ATOM 383 C ALA A 27 -8.243 -0.060 15.539 1.00 72.34 C ATOM 384 O ALA A 27 -8.406 -1.261 15.326 1.00 13.15 O ATOM 385 CB ALA A 27 -7.231 1.323 13.660 1.00 10.15 C ATOM 0 H ALA A 27 -8.712 3.041 14.628 1.00 52.22 H new ATOM 0 HA ALA A 27 -9.200 0.519 13.726 1.00 60.24 H new ATOM 0 HB1 ALA A 27 -6.807 0.420 13.221 1.00 10.15 H new ATOM 0 HB2 ALA A 27 -7.474 2.032 12.868 1.00 10.15 H new ATOM 0 HB3 ALA A 27 -6.506 1.772 14.339 1.00 10.15 H new ATOM 391 N GLU A 28 -7.844 0.450 16.694 1.00 0.13 N ATOM 392 CA GLU A 28 -7.561 -0.407 17.833 1.00 10.00 C ATOM 393 C GLU A 28 -8.865 -0.915 18.452 1.00 3.00 C ATOM 394 O GLU A 28 -9.095 -2.121 18.521 1.00 63.44 O ATOM 395 CB GLU A 28 -6.710 0.325 18.872 1.00 4.21 C ATOM 396 CG GLU A 28 -5.278 0.521 18.369 1.00 71.24 C ATOM 397 CD GLU A 28 -4.266 0.300 19.495 1.00 41.33 C ATOM 398 OE1 GLU A 28 -4.639 0.322 20.677 1.00 52.31 O ATOM 399 OE2 GLU A 28 -3.053 0.099 19.105 1.00 5.35 O ATOM 0 H GLU A 28 -7.710 1.446 16.866 1.00 0.13 H new ATOM 0 HA GLU A 28 -6.989 -1.266 17.483 1.00 10.00 H new ATOM 0 HB2 GLU A 28 -7.156 1.294 19.096 1.00 4.21 H new ATOM 0 HB3 GLU A 28 -6.698 -0.243 19.802 1.00 4.21 H new ATOM 0 HG2 GLU A 28 -5.077 -0.173 17.553 1.00 71.24 H new ATOM 0 HG3 GLU A 28 -5.165 1.527 17.966 1.00 71.24 H new ATOM 407 N ALA A 29 -9.684 0.031 18.887 1.00 0.10 N ATOM 408 CA ALA A 29 -10.959 -0.306 19.498 1.00 44.50 C ATOM 409 C ALA A 29 -11.601 -1.459 18.725 1.00 53.45 C ATOM 410 O ALA A 29 -12.096 -2.413 19.323 1.00 51.41 O ATOM 411 CB ALA A 29 -11.850 0.938 19.538 1.00 23.45 C ATOM 0 H ALA A 29 -9.490 1.031 18.829 1.00 0.10 H new ATOM 0 HA ALA A 29 -10.817 -0.638 20.526 1.00 44.50 H new ATOM 0 HB1 ALA A 29 -12.806 0.686 19.996 1.00 23.45 H new ATOM 0 HB2 ALA A 29 -11.361 1.717 20.123 1.00 23.45 H new ATOM 0 HB3 ALA A 29 -12.018 1.298 18.523 1.00 23.45 H new ATOM 417 N MET A 30 -11.573 -1.333 17.406 1.00 51.21 N ATOM 418 CA MET A 30 -12.147 -2.353 16.544 1.00 2.43 C ATOM 419 C MET A 30 -11.684 -3.749 16.964 1.00 23.12 C ATOM 420 O MET A 30 -12.505 -4.628 17.223 1.00 41.43 O ATOM 421 CB MET A 30 -11.730 -2.090 15.096 1.00 73.53 C ATOM 422 CG MET A 30 -12.513 -0.916 14.504 1.00 31.50 C ATOM 423 SD MET A 30 -13.218 -1.383 12.932 1.00 44.13 S ATOM 424 CE MET A 30 -11.802 -1.137 11.873 1.00 50.14 C ATOM 0 H MET A 30 -11.162 -0.540 16.913 1.00 51.21 H new ATOM 0 HA MET A 30 -13.233 -2.309 16.632 1.00 2.43 H new ATOM 0 HB2 MET A 30 -10.662 -1.877 15.054 1.00 73.53 H new ATOM 0 HB3 MET A 30 -11.900 -2.984 14.497 1.00 73.53 H new ATOM 0 HG2 MET A 30 -13.303 -0.612 15.190 1.00 31.50 H new ATOM 0 HG3 MET A 30 -11.855 -0.057 14.376 1.00 31.50 H new ATOM 0 HE1 MET A 30 -12.069 -1.385 10.846 1.00 50.14 H new ATOM 0 HE2 MET A 30 -11.486 -0.095 11.925 1.00 50.14 H new ATOM 0 HE3 MET A 30 -10.986 -1.781 12.201 1.00 50.14 H new