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 Set 1.1: A 5 THR OG1 : rot -64:sc= 1.2 USER MOD Set 1.2: A 10 THR OG1 : rot 180:sc= 1.02 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.0143 X(o=-0.014,f=-0.1) 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 -2.803 7.533 -0.190 1.00 20.20 N ATOM 32 CA LYS A 3 -1.570 8.278 -0.380 1.00 22.43 C ATOM 33 C LYS A 3 -1.863 9.544 -1.187 1.00 62.32 C ATOM 34 O LYS A 3 -2.869 9.617 -1.891 1.00 33.45 O ATOM 35 CB LYS A 3 -0.495 7.385 -1.004 1.00 34.01 C ATOM 36 CG LYS A 3 -0.828 7.065 -2.463 1.00 31.13 C ATOM 37 CD LYS A 3 -1.622 5.762 -2.571 1.00 33.44 C ATOM 38 CE LYS A 3 -0.989 4.817 -3.594 1.00 55.14 C ATOM 39 NZ LYS A 3 -0.978 3.429 -3.081 1.00 70.12 N ATOM 0 HA LYS A 3 -1.167 8.599 0.581 1.00 22.43 H new ATOM 0 HB2 LYS A 3 0.473 7.882 -0.949 1.00 34.01 H new ATOM 0 HB3 LYS A 3 -0.411 6.459 -0.435 1.00 34.01 H new ATOM 0 HG2 LYS A 3 -1.404 7.883 -2.896 1.00 31.13 H new ATOM 0 HG3 LYS A 3 0.093 6.983 -3.040 1.00 31.13 H new ATOM 0 HD2 LYS A 3 -1.662 5.275 -1.597 1.00 33.44 H new ATOM 0 HD3 LYS A 3 -2.650 5.981 -2.860 1.00 33.44 H new ATOM 0 HE2 LYS A 3 -1.545 4.860 -4.530 1.00 55.14 H new ATOM 0 HE3 LYS A 3 0.029 5.138 -3.813 1.00 55.14 H new ATOM 0 HZ1 LYS A 3 -0.545 2.801 -3.788 1.00 70.12 H new ATOM 0 HZ2 LYS A 3 -0.428 3.389 -2.199 1.00 70.12 H new ATOM 0 HZ3 LYS A 3 -1.953 3.120 -2.895 1.00 70.12 H new ATOM 52 N TRP A 4 -0.965 10.510 -1.059 1.00 72.21 N ATOM 53 CA TRP A 4 -1.115 11.769 -1.768 1.00 41.21 C ATOM 54 C TRP A 4 0.149 11.997 -2.600 1.00 21.33 C ATOM 55 O TRP A 4 1.200 12.335 -2.058 1.00 43.10 O ATOM 56 CB TRP A 4 -1.405 12.914 -0.796 1.00 51.52 C ATOM 57 CG TRP A 4 -0.532 12.901 0.460 1.00 33.44 C ATOM 58 CD1 TRP A 4 -0.638 12.099 1.529 1.00 4.23 C ATOM 59 CD2 TRP A 4 0.590 13.764 0.737 1.00 45.10 C ATOM 60 NE1 TRP A 4 0.331 12.382 2.471 1.00 61.13 N ATOM 61 CE2 TRP A 4 1.102 13.426 1.973 1.00 13.54 C ATOM 62 CE3 TRP A 4 1.156 14.796 -0.032 1.00 54.35 C ATOM 63 CZ2 TRP A 4 2.202 14.072 2.550 1.00 21.33 C ATOM 64 CZ3 TRP A 4 2.255 15.431 0.558 1.00 13.41 C ATOM 65 CH2 TRP A 4 2.781 15.103 1.802 1.00 43.40 C ATOM 0 H TRP A 4 -0.131 10.446 -0.475 1.00 72.21 H new ATOM 0 HA TRP A 4 -1.972 11.733 -2.440 1.00 41.21 H new ATOM 0 HB2 TRP A 4 -1.263 13.862 -1.315 1.00 51.52 H new ATOM 0 HB3 TRP A 4 -2.453 12.868 -0.498 1.00 51.52 H new ATOM 0 HD1 TRP A 4 -1.387 11.329 1.639 1.00 4.23 H new ATOM 0 HE1 TRP A 4 0.458 11.912 3.367 1.00 61.13 H new ATOM 0 HE3 TRP A 4 0.773 15.077 -1.002 1.00 54.35 H new ATOM 0 HZ2 TRP A 4 2.583 13.790 3.520 1.00 21.33 H new ATOM 0 HZ3 TRP A 4 2.727 16.232 0.008 1.00 13.41 H new ATOM 0 HH2 TRP A 4 3.633 15.642 2.190 1.00 43.40 H new ATOM 76 N THR A 5 0.005 11.802 -3.902 1.00 70.23 N ATOM 77 CA THR A 5 1.122 11.981 -4.814 1.00 1.40 C ATOM 78 C THR A 5 1.524 13.456 -4.881 1.00 1.13 C ATOM 79 O THR A 5 0.953 14.225 -5.653 1.00 21.41 O ATOM 80 CB THR A 5 0.723 11.398 -6.171 1.00 41.41 C ATOM 81 OG1 THR A 5 0.242 10.094 -5.861 1.00 22.55 O ATOM 82 CG2 THR A 5 1.930 11.145 -7.077 1.00 72.11 C ATOM 0 H THR A 5 -0.869 11.522 -4.348 1.00 70.23 H new ATOM 0 HA THR A 5 2.007 11.450 -4.464 1.00 1.40 H new ATOM 0 HB THR A 5 0.032 12.078 -6.669 1.00 41.41 H new ATOM 0 HG1 THR A 5 0.972 9.556 -5.490 1.00 22.55 H new ATOM 0 HG21 THR A 5 1.592 10.731 -8.027 1.00 72.11 H new ATOM 0 HG22 THR A 5 2.454 12.084 -7.256 1.00 72.11 H new ATOM 0 HG23 THR A 5 2.606 10.439 -6.594 1.00 72.11 H new ATOM 90 N TYR A 6 2.504 13.807 -4.061 1.00 21.31 N ATOM 91 CA TYR A 6 2.989 15.176 -4.017 1.00 63.30 C ATOM 92 C TYR A 6 4.411 15.272 -4.575 1.00 74.23 C ATOM 93 O TYR A 6 5.271 14.461 -4.235 1.00 41.32 O ATOM 94 CB TYR A 6 3.007 15.570 -2.539 1.00 21.43 C ATOM 95 CG TYR A 6 2.379 16.934 -2.251 1.00 13.51 C ATOM 96 CD1 TYR A 6 1.009 17.092 -2.319 1.00 44.05 C ATOM 97 CD2 TYR A 6 3.181 18.008 -1.923 1.00 2.35 C ATOM 98 CE1 TYR A 6 0.418 18.377 -2.049 1.00 31.34 C ATOM 99 CE2 TYR A 6 2.590 19.293 -1.652 1.00 32.04 C ATOM 100 CZ TYR A 6 1.237 19.414 -1.728 1.00 63.20 C ATOM 101 OH TYR A 6 0.679 20.627 -1.472 1.00 52.12 O ATOM 0 H TYR A 6 2.975 13.167 -3.422 1.00 21.31 H new ATOM 0 HA TYR A 6 2.353 15.828 -4.616 1.00 63.30 H new ATOM 0 HB2 TYR A 6 2.478 14.809 -1.964 1.00 21.43 H new ATOM 0 HB3 TYR A 6 4.039 15.575 -2.187 1.00 21.43 H new ATOM 0 HD1 TYR A 6 0.381 16.252 -2.575 1.00 44.05 H new ATOM 0 HD2 TYR A 6 4.253 17.885 -1.869 1.00 2.35 H new ATOM 0 HE1 TYR A 6 -0.652 18.514 -2.100 1.00 31.34 H new ATOM 0 HE2 TYR A 6 3.207 20.141 -1.394 1.00 32.04 H new ATOM 0 HH TYR A 6 1.384 21.272 -1.256 1.00 52.12 H new ATOM 111 N ASN A 7 4.613 16.270 -5.423 1.00 30.21 N ATOM 112 CA ASN A 7 5.915 16.482 -6.032 1.00 1.45 C ATOM 113 C ASN A 7 6.208 15.344 -7.011 1.00 34.22 C ATOM 114 O ASN A 7 7.367 15.044 -7.292 1.00 1.25 O ATOM 115 CB ASN A 7 7.022 16.493 -4.975 1.00 53.41 C ATOM 116 CG ASN A 7 7.997 17.647 -5.215 1.00 2.42 C ATOM 117 OD1 ASN A 7 7.619 18.802 -5.325 1.00 35.05 O ATOM 118 ND2 ASN A 7 9.271 17.272 -5.290 1.00 10.34 N ATOM 0 H ASN A 7 3.897 16.940 -5.703 1.00 30.21 H new ATOM 0 HA ASN A 7 5.895 17.444 -6.544 1.00 1.45 H new ATOM 0 HB2 ASN A 7 6.581 16.585 -3.982 1.00 53.41 H new ATOM 0 HB3 ASN A 7 7.561 15.546 -4.998 1.00 53.41 H new ATOM 0 HD21 ASN A 7 9.999 17.969 -5.448 1.00 10.34 H new ATOM 0 HD22 ASN A 7 9.520 16.288 -5.189 1.00 10.34 H new ATOM 125 N GLY A 8 5.136 14.740 -7.504 1.00 2.13 N ATOM 126 CA GLY A 8 5.263 13.641 -8.446 1.00 4.04 C ATOM 127 C GLY A 8 5.810 12.389 -7.757 1.00 21.03 C ATOM 128 O GLY A 8 6.522 11.598 -8.373 1.00 63.11 O ATOM 0 H GLY A 8 4.176 14.991 -7.269 1.00 2.13 H new ATOM 0 HA2 GLY A 8 4.291 13.422 -8.888 1.00 4.04 H new ATOM 0 HA3 GLY A 8 5.926 13.931 -9.261 1.00 4.04 H new ATOM 132 N ILE A 9 5.456 12.248 -6.488 1.00 0.32 N ATOM 133 CA ILE A 9 5.902 11.106 -5.708 1.00 63.05 C ATOM 134 C ILE A 9 4.814 10.723 -4.703 1.00 50.24 C ATOM 135 O ILE A 9 4.173 11.593 -4.116 1.00 55.23 O ATOM 136 CB ILE A 9 7.260 11.394 -5.065 1.00 1.02 C ATOM 137 CG1 ILE A 9 7.090 12.109 -3.723 1.00 10.22 C ATOM 138 CG2 ILE A 9 8.165 12.175 -6.020 1.00 30.11 C ATOM 139 CD1 ILE A 9 7.355 11.156 -2.556 1.00 31.30 C ATOM 0 H ILE A 9 4.865 12.906 -5.980 1.00 0.32 H new ATOM 0 HA ILE A 9 6.058 10.242 -6.353 1.00 63.05 H new ATOM 0 HB ILE A 9 7.751 10.442 -4.863 1.00 1.02 H new ATOM 0 HG12 ILE A 9 7.775 12.955 -3.669 1.00 10.22 H new ATOM 0 HG13 ILE A 9 6.080 12.511 -3.647 1.00 10.22 H new ATOM 0 HG21 ILE A 9 9.124 12.366 -5.538 1.00 30.11 H new ATOM 0 HG22 ILE A 9 8.325 11.593 -6.927 1.00 30.11 H new ATOM 0 HG23 ILE A 9 7.692 13.123 -6.276 1.00 30.11 H new ATOM 0 HD11 ILE A 9 7.227 11.690 -1.614 1.00 31.30 H new ATOM 0 HD12 ILE A 9 6.653 10.324 -2.599 1.00 31.30 H new ATOM 0 HD13 ILE A 9 8.374 10.775 -2.622 1.00 31.30 H new ATOM 151 N THR A 10 4.639 9.421 -4.536 1.00 64.42 N ATOM 152 CA THR A 10 3.640 8.912 -3.612 1.00 72.13 C ATOM 153 C THR A 10 4.272 8.623 -2.249 1.00 74.13 C ATOM 154 O THR A 10 5.369 8.072 -2.174 1.00 34.42 O ATOM 155 CB THR A 10 2.986 7.685 -4.251 1.00 40.35 C ATOM 156 OG1 THR A 10 1.701 8.148 -4.657 1.00 13.45 O ATOM 157 CG2 THR A 10 2.682 6.586 -3.232 1.00 34.22 C ATOM 0 H THR A 10 5.173 8.702 -5.025 1.00 64.42 H new ATOM 0 HA THR A 10 2.862 9.652 -3.424 1.00 72.13 H new ATOM 0 HB THR A 10 3.640 7.288 -5.027 1.00 40.35 H new ATOM 0 HG1 THR A 10 1.209 7.415 -5.083 1.00 13.45 H new ATOM 0 HG21 THR A 10 2.219 5.739 -3.738 1.00 34.22 H new ATOM 0 HG22 THR A 10 3.609 6.263 -2.758 1.00 34.22 H new ATOM 0 HG23 THR A 10 2.001 6.972 -2.473 1.00 34.22 H new ATOM 165 N TYR A 11 3.552 9.008 -1.206 1.00 10.13 N ATOM 166 CA TYR A 11 4.028 8.797 0.151 1.00 43.22 C ATOM 167 C TYR A 11 3.360 7.574 0.783 1.00 43.33 C ATOM 168 O TYR A 11 2.602 6.866 0.122 1.00 12.21 O ATOM 169 CB TYR A 11 3.627 10.046 0.938 1.00 51.33 C ATOM 170 CG TYR A 11 4.565 11.238 0.735 1.00 72.24 C ATOM 171 CD1 TYR A 11 4.967 11.590 -0.538 1.00 2.35 C ATOM 172 CD2 TYR A 11 5.009 11.960 1.824 1.00 54.23 C ATOM 173 CE1 TYR A 11 5.850 12.712 -0.729 1.00 21.24 C ATOM 174 CE2 TYR A 11 5.891 13.082 1.633 1.00 65.34 C ATOM 175 CZ TYR A 11 6.269 13.402 0.366 1.00 53.11 C ATOM 176 OH TYR A 11 7.102 14.461 0.185 1.00 5.24 O ATOM 0 H TYR A 11 2.642 9.465 -1.273 1.00 10.13 H new ATOM 0 HA TYR A 11 5.105 8.627 0.157 1.00 43.22 H new ATOM 0 HB2 TYR A 11 2.618 10.337 0.647 1.00 51.33 H new ATOM 0 HB3 TYR A 11 3.594 9.799 1.999 1.00 51.33 H new ATOM 0 HD1 TYR A 11 4.620 11.025 -1.390 1.00 2.35 H new ATOM 0 HD2 TYR A 11 4.695 11.683 2.820 1.00 54.23 H new ATOM 0 HE1 TYR A 11 6.172 12.999 -1.719 1.00 21.24 H new ATOM 0 HE2 TYR A 11 6.244 13.656 2.476 1.00 65.34 H new ATOM 0 HH TYR A 11 7.318 14.859 1.054 1.00 5.24 H new ATOM 186 N GLU A 12 3.666 7.364 2.054 1.00 22.34 N ATOM 187 CA GLU A 12 3.105 6.239 2.783 1.00 71.31 C ATOM 188 C GLU A 12 2.186 6.735 3.900 1.00 15.55 C ATOM 189 O GLU A 12 1.065 6.251 4.049 1.00 72.25 O ATOM 190 CB GLU A 12 4.210 5.340 3.341 1.00 4.41 C ATOM 191 CG GLU A 12 4.789 4.440 2.248 1.00 64.20 C ATOM 192 CD GLU A 12 4.597 2.962 2.596 1.00 55.44 C ATOM 193 OE1 GLU A 12 4.962 2.533 3.700 1.00 73.51 O ATOM 194 OE2 GLU A 12 4.044 2.252 1.671 1.00 1.31 O ATOM 0 H GLU A 12 4.295 7.954 2.598 1.00 22.34 H new ATOM 0 HA GLU A 12 2.512 5.642 2.090 1.00 71.31 H new ATOM 0 HB2 GLU A 12 5.002 5.954 3.769 1.00 4.41 H new ATOM 0 HB3 GLU A 12 3.811 4.726 4.149 1.00 4.41 H new ATOM 0 HG2 GLU A 12 4.304 4.659 1.297 1.00 64.20 H new ATOM 0 HG3 GLU A 12 5.851 4.653 2.121 1.00 64.20 H new ATOM 287 N TYR A 22 -9.196 9.886 13.991 1.00 41.51 N ATOM 288 CA TYR A 22 -10.486 9.294 14.303 1.00 4.42 C ATOM 289 C TYR A 22 -10.555 7.845 13.818 1.00 34.13 C ATOM 290 O TYR A 22 -11.103 6.983 14.504 1.00 53.02 O ATOM 291 CB TYR A 22 -11.525 10.124 13.546 1.00 64.42 C ATOM 292 CG TYR A 22 -11.759 9.663 12.106 1.00 32.30 C ATOM 293 CD1 TYR A 22 -12.382 8.456 11.861 1.00 71.34 C ATOM 294 CD2 TYR A 22 -11.348 10.454 11.052 1.00 30.45 C ATOM 295 CE1 TYR A 22 -12.603 8.022 10.505 1.00 21.24 C ATOM 296 CE2 TYR A 22 -11.569 10.020 9.697 1.00 22.33 C ATOM 297 CZ TYR A 22 -12.185 8.825 9.491 1.00 54.24 C ATOM 298 OH TYR A 22 -12.394 8.415 8.211 1.00 40.43 O ATOM 0 HA TYR A 22 -10.658 9.291 15.379 1.00 4.42 H new ATOM 0 HB2 TYR A 22 -12.470 10.086 14.087 1.00 64.42 H new ATOM 0 HB3 TYR A 22 -11.206 11.166 13.536 1.00 64.42 H new ATOM 0 HD1 TYR A 22 -12.704 7.837 12.685 1.00 71.34 H new ATOM 0 HD2 TYR A 22 -10.861 11.399 11.244 1.00 30.45 H new ATOM 0 HE1 TYR A 22 -13.090 7.080 10.299 1.00 21.24 H new ATOM 0 HE2 TYR A 22 -11.253 10.629 8.863 1.00 22.33 H new ATOM 0 HH TYR A 22 -12.045 9.089 7.591 1.00 40.43 H new ATOM 308 N ALA A 23 -9.992 7.621 12.640 1.00 35.00 N ATOM 309 CA ALA A 23 -9.984 6.291 12.055 1.00 20.35 C ATOM 310 C ALA A 23 -9.494 5.283 13.098 1.00 53.42 C ATOM 311 O ALA A 23 -10.085 4.217 13.261 1.00 61.11 O ATOM 312 CB ALA A 23 -9.118 6.293 10.794 1.00 25.44 C ATOM 0 H ALA A 23 -9.538 8.338 12.075 1.00 35.00 H new ATOM 0 HA ALA A 23 -10.990 5.996 11.758 1.00 20.35 H new ATOM 0 HB1 ALA A 23 -9.112 5.295 10.355 1.00 25.44 H new ATOM 0 HB2 ALA A 23 -9.525 7.003 10.074 1.00 25.44 H new ATOM 0 HB3 ALA A 23 -8.099 6.582 11.053 1.00 25.44 H new ATOM 318 N LYS A 24 -8.420 5.658 13.776 1.00 24.53 N ATOM 319 CA LYS A 24 -7.844 4.800 14.798 1.00 2.14 C ATOM 320 C LYS A 24 -8.931 4.408 15.801 1.00 72.33 C ATOM 321 O LYS A 24 -9.037 3.244 16.183 1.00 23.54 O ATOM 322 CB LYS A 24 -6.629 5.473 15.441 1.00 53.42 C ATOM 323 CG LYS A 24 -5.610 4.433 15.910 1.00 41.24 C ATOM 324 CD LYS A 24 -5.835 4.069 17.379 1.00 64.35 C ATOM 325 CE LYS A 24 -4.505 3.980 18.131 1.00 73.32 C ATOM 326 NZ LYS A 24 -4.232 2.583 18.537 1.00 32.10 N ATOM 0 H LYS A 24 -7.933 6.544 13.638 1.00 24.53 H new ATOM 0 HA LYS A 24 -7.471 3.877 14.354 1.00 2.14 H new ATOM 0 HB2 LYS A 24 -6.161 6.148 14.724 1.00 53.42 H new ATOM 0 HB3 LYS A 24 -6.951 6.080 16.288 1.00 53.42 H new ATOM 0 HG2 LYS A 24 -5.689 3.538 15.294 1.00 41.24 H new ATOM 0 HG3 LYS A 24 -4.601 4.823 15.779 1.00 41.24 H new ATOM 0 HD2 LYS A 24 -6.474 4.817 17.849 1.00 64.35 H new ATOM 0 HD3 LYS A 24 -6.359 3.115 17.445 1.00 64.35 H new ATOM 0 HE2 LYS A 24 -3.697 4.345 17.497 1.00 73.32 H new ATOM 0 HE3 LYS A 24 -4.535 4.622 19.012 1.00 73.32 H new ATOM 0 HZ1 LYS A 24 -3.326 2.540 19.046 1.00 32.10 H new ATOM 0 HZ2 LYS A 24 -4.995 2.247 19.159 1.00 32.10 H new ATOM 0 HZ3 LYS A 24 -4.183 1.979 17.692 1.00 32.10 H new ATOM 339 N ARG A 25 -9.712 5.402 16.197 1.00 32.32 N ATOM 340 CA ARG A 25 -10.788 5.175 17.148 1.00 43.14 C ATOM 341 C ARG A 25 -11.854 4.264 16.536 1.00 42.25 C ATOM 342 O ARG A 25 -12.445 3.440 17.231 1.00 22.23 O ATOM 343 CB ARG A 25 -11.436 6.495 17.571 1.00 60.33 C ATOM 344 CG ARG A 25 -10.474 7.332 18.416 1.00 42.24 C ATOM 345 CD ARG A 25 -9.987 6.545 19.634 1.00 13.43 C ATOM 346 NE ARG A 25 -8.605 6.068 19.409 1.00 22.53 N ATOM 347 CZ ARG A 25 -7.731 5.785 20.399 1.00 73.51 C ATOM 348 NH1 ARG A 25 -8.091 5.929 21.692 1.00 5.52 N ATOM 349 NH2 ARG A 25 -6.521 5.364 20.083 1.00 5.11 N ATOM 0 H ARG A 25 -9.622 6.366 15.877 1.00 32.32 H new ATOM 0 HA ARG A 25 -10.358 4.696 18.028 1.00 43.14 H new ATOM 0 HB2 ARG A 25 -11.733 7.058 16.686 1.00 60.33 H new ATOM 0 HB3 ARG A 25 -12.344 6.293 18.140 1.00 60.33 H new ATOM 0 HG2 ARG A 25 -9.621 7.635 17.809 1.00 42.24 H new ATOM 0 HG3 ARG A 25 -10.972 8.245 18.744 1.00 42.24 H new ATOM 0 HD2 ARG A 25 -10.023 7.175 20.523 1.00 13.43 H new ATOM 0 HD3 ARG A 25 -10.648 5.698 19.818 1.00 13.43 H new ATOM 0 HE ARG A 25 -8.293 5.945 18.446 1.00 22.53 H new ATOM 0 HH11 ARG A 25 -9.029 6.254 21.927 1.00 5.52 H new ATOM 0 HH12 ARG A 25 -7.425 5.713 22.434 1.00 5.52 H new ATOM 0 HH21 ARG A 25 -6.258 5.257 19.103 1.00 5.11 H new ATOM 0 HH22 ARG A 25 -5.849 5.146 20.818 1.00 5.11 H new ATOM 362 N ILE A 26 -12.067 4.444 15.240 1.00 33.23 N ATOM 363 CA ILE A 26 -13.052 3.648 14.527 1.00 41.43 C ATOM 364 C ILE A 26 -12.720 2.164 14.694 1.00 51.23 C ATOM 365 O ILE A 26 -13.560 1.383 15.139 1.00 44.12 O ATOM 366 CB ILE A 26 -13.147 4.097 13.067 1.00 21.10 C ATOM 367 CG1 ILE A 26 -13.488 5.585 12.972 1.00 53.41 C ATOM 368 CG2 ILE A 26 -14.140 3.230 12.291 1.00 55.23 C ATOM 369 CD1 ILE A 26 -15.000 5.807 13.052 1.00 10.43 C ATOM 0 H ILE A 26 -11.575 5.129 14.666 1.00 33.23 H new ATOM 0 HA ILE A 26 -14.045 3.802 14.949 1.00 41.43 H new ATOM 0 HB ILE A 26 -12.170 3.961 12.603 1.00 21.10 H new ATOM 0 HG12 ILE A 26 -12.994 6.127 13.778 1.00 53.41 H new ATOM 0 HG13 ILE A 26 -13.106 5.990 12.035 1.00 53.41 H new ATOM 0 HG21 ILE A 26 -14.189 3.570 11.256 1.00 55.23 H new ATOM 0 HG22 ILE A 26 -13.813 2.191 12.316 1.00 55.23 H new ATOM 0 HG23 ILE A 26 -15.127 3.311 12.746 1.00 55.23 H new ATOM 0 HD11 ILE A 26 -15.215 6.873 12.982 1.00 10.43 H new ATOM 0 HD12 ILE A 26 -15.489 5.283 12.230 1.00 10.43 H new ATOM 0 HD13 ILE A 26 -15.374 5.423 14.001 1.00 10.43 H new ATOM 381 N ALA A 27 -11.494 1.820 14.328 1.00 72.13 N ATOM 382 CA ALA A 27 -11.041 0.443 14.431 1.00 11.23 C ATOM 383 C ALA A 27 -11.438 -0.118 15.798 1.00 74.40 C ATOM 384 O ALA A 27 -12.025 -1.196 15.884 1.00 53.05 O ATOM 385 CB ALA A 27 -9.531 0.383 14.193 1.00 40.21 C ATOM 0 H ALA A 27 -10.800 2.471 13.960 1.00 72.13 H new ATOM 0 HA ALA A 27 -11.516 -0.175 13.669 1.00 11.23 H new ATOM 0 HB1 ALA A 27 -9.191 -0.650 14.270 1.00 40.21 H new ATOM 0 HB2 ALA A 27 -9.304 0.766 13.198 1.00 40.21 H new ATOM 0 HB3 ALA A 27 -9.020 0.990 14.941 1.00 40.21 H new ATOM 391 N GLU A 28 -11.102 0.637 16.833 1.00 14.40 N ATOM 392 CA GLU A 28 -11.417 0.229 18.191 1.00 23.45 C ATOM 393 C GLU A 28 -12.900 -0.127 18.309 1.00 32.10 C ATOM 394 O GLU A 28 -13.246 -1.262 18.634 1.00 12.22 O ATOM 395 CB GLU A 28 -11.033 1.318 19.195 1.00 51.24 C ATOM 396 CG GLU A 28 -9.513 1.444 19.313 1.00 22.10 C ATOM 397 CD GLU A 28 -9.078 1.473 20.780 1.00 63.24 C ATOM 398 OE1 GLU A 28 -8.934 0.412 21.405 1.00 74.42 O ATOM 399 OE2 GLU A 28 -8.886 2.651 21.268 1.00 4.22 O ATOM 0 H GLU A 28 -10.614 1.530 16.758 1.00 14.40 H new ATOM 0 HA GLU A 28 -10.831 -0.659 18.427 1.00 23.45 H new ATOM 0 HB2 GLU A 28 -11.457 2.272 18.882 1.00 51.24 H new ATOM 0 HB3 GLU A 28 -11.459 1.084 20.171 1.00 51.24 H new ATOM 0 HG2 GLU A 28 -9.034 0.607 18.804 1.00 22.10 H new ATOM 0 HG3 GLU A 28 -9.180 2.353 18.813 1.00 22.10 H new ATOM 407 N ALA A 29 -13.737 0.864 18.038 1.00 62.21 N ATOM 408 CA ALA A 29 -15.175 0.670 18.109 1.00 30.31 C ATOM 409 C ALA A 29 -15.544 -0.638 17.406 1.00 32.22 C ATOM 410 O ALA A 29 -16.127 -1.532 18.017 1.00 35.31 O ATOM 411 CB ALA A 29 -15.885 1.880 17.499 1.00 44.01 C ATOM 0 H ALA A 29 -13.446 1.804 17.769 1.00 62.21 H new ATOM 0 HA ALA A 29 -15.500 0.590 19.146 1.00 30.31 H new ATOM 0 HB1 ALA A 29 -16.964 1.734 17.552 1.00 44.01 H new ATOM 0 HB2 ALA A 29 -15.613 2.779 18.052 1.00 44.01 H new ATOM 0 HB3 ALA A 29 -15.585 1.991 16.457 1.00 44.01 H new ATOM 417 N MET A 30 -15.189 -0.708 16.132 1.00 71.43 N ATOM 418 CA MET A 30 -15.476 -1.892 15.339 1.00 23.00 C ATOM 419 C MET A 30 -15.187 -3.167 16.134 1.00 72.33 C ATOM 420 O MET A 30 -16.054 -4.030 16.266 1.00 62.13 O ATOM 421 CB MET A 30 -14.621 -1.876 14.070 1.00 24.44 C ATOM 422 CG MET A 30 -14.964 -0.671 13.192 1.00 33.34 C ATOM 423 SD MET A 30 -15.032 -1.164 11.478 1.00 24.32 S ATOM 424 CE MET A 30 -16.738 -0.789 11.115 1.00 53.25 C ATOM 0 H MET A 30 -14.705 0.036 15.629 1.00 71.43 H new ATOM 0 HA MET A 30 -16.534 -1.883 15.075 1.00 23.00 H new ATOM 0 HB2 MET A 30 -13.565 -1.845 14.339 1.00 24.44 H new ATOM 0 HB3 MET A 30 -14.780 -2.797 13.508 1.00 24.44 H new ATOM 0 HG2 MET A 30 -15.922 -0.250 13.496 1.00 33.34 H new ATOM 0 HG3 MET A 30 -14.216 0.111 13.325 1.00 33.34 H new ATOM 0 HE1 MET A 30 -16.952 -1.039 10.076 1.00 53.25 H new ATOM 0 HE2 MET A 30 -17.386 -1.372 11.769 1.00 53.25 H new ATOM 0 HE3 MET A 30 -16.920 0.273 11.278 1.00 53.25 H new