USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 230 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 1 ARG N :NH3+ 130:sc= 0.0896 (180deg=-0.175) USER MOD Single : A 3 LYS NZ :NH3+ 163:sc= -1.91 (180deg=-2.88!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.145 K(o=-0.15,f=-2.1!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot -119:sc= -0.605 USER MOD Single : A 17 SER OG : rot 170:sc= -1.57 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 Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.586 15.289 -9.118 1.00 43.42 N ATOM 2 CA ARG A 1 2.602 14.778 -7.758 1.00 52.31 C ATOM 3 C ARG A 1 1.766 13.500 -7.662 1.00 5.02 C ATOM 4 O ARG A 1 1.013 13.176 -8.579 1.00 2.03 O ATOM 5 CB ARG A 1 2.053 15.813 -6.775 1.00 15.55 C ATOM 6 CG ARG A 1 0.573 16.094 -7.043 1.00 53.14 C ATOM 7 CD ARG A 1 0.017 17.109 -6.043 1.00 14.51 C ATOM 8 NE ARG A 1 -1.377 17.458 -6.398 1.00 13.24 N ATOM 9 CZ ARG A 1 -1.716 18.446 -7.253 1.00 71.23 C ATOM 10 NH1 ARG A 1 -0.763 19.192 -7.850 1.00 43.32 N ATOM 11 NH2 ARG A 1 -2.994 18.671 -7.498 1.00 23.35 N ATOM 0 H1 ARG A 1 2.344 16.300 -9.106 1.00 43.42 H new ATOM 0 H2 ARG A 1 3.525 15.163 -9.547 1.00 43.42 H new ATOM 0 H3 ARG A 1 1.878 14.770 -9.676 1.00 43.42 H new ATOM 0 HA ARG A 1 3.638 14.560 -7.497 1.00 52.31 H new ATOM 0 HB2 ARG A 1 2.179 15.453 -5.754 1.00 15.55 H new ATOM 0 HB3 ARG A 1 2.623 16.738 -6.859 1.00 15.55 H new ATOM 0 HG2 ARG A 1 0.449 16.473 -8.058 1.00 53.14 H new ATOM 0 HG3 ARG A 1 0.005 15.166 -6.978 1.00 53.14 H new ATOM 0 HD2 ARG A 1 0.052 16.695 -5.035 1.00 14.51 H new ATOM 0 HD3 ARG A 1 0.636 18.006 -6.041 1.00 14.51 H new ATOM 0 HE ARG A 1 -2.129 16.918 -5.970 1.00 13.24 H new ATOM 0 HH11 ARG A 1 0.222 19.011 -7.656 1.00 43.32 H new ATOM 0 HH12 ARG A 1 -1.028 19.937 -8.495 1.00 43.32 H new ATOM 0 HH21 ARG A 1 -3.708 18.102 -7.044 1.00 23.35 H new ATOM 0 HH22 ARG A 1 -3.267 19.414 -8.142 1.00 23.35 H new ATOM 24 N GLY A 2 1.928 12.808 -6.543 1.00 40.44 N ATOM 25 CA GLY A 2 1.198 11.573 -6.315 1.00 62.25 C ATOM 26 C GLY A 2 1.691 10.871 -5.048 1.00 74.13 C ATOM 27 O GLY A 2 2.895 10.763 -4.822 1.00 71.55 O ATOM 0 H GLY A 2 2.554 13.080 -5.785 1.00 40.44 H new ATOM 0 HA2 GLY A 2 0.133 11.787 -6.226 1.00 62.25 H new ATOM 0 HA3 GLY A 2 1.319 10.911 -7.172 1.00 62.25 H new ATOM 31 N LYS A 3 0.734 10.412 -4.255 1.00 1.25 N ATOM 32 CA LYS A 3 1.055 9.724 -3.016 1.00 23.30 C ATOM 33 C LYS A 3 1.952 8.523 -3.323 1.00 24.11 C ATOM 34 O LYS A 3 1.885 7.955 -4.412 1.00 14.20 O ATOM 35 CB LYS A 3 -0.223 9.359 -2.259 1.00 30.33 C ATOM 36 CG LYS A 3 -1.079 8.382 -3.067 1.00 71.42 C ATOM 37 CD LYS A 3 -2.510 8.902 -3.218 1.00 70.13 C ATOM 38 CE LYS A 3 -2.653 9.754 -4.481 1.00 72.42 C ATOM 39 NZ LYS A 3 -2.568 11.193 -4.148 1.00 45.10 N ATOM 0 H LYS A 3 -0.264 10.503 -4.446 1.00 1.25 H new ATOM 0 HA LYS A 3 1.616 10.380 -2.350 1.00 23.30 H new ATOM 0 HB2 LYS A 3 0.034 8.914 -1.298 1.00 30.33 H new ATOM 0 HB3 LYS A 3 -0.796 10.262 -2.049 1.00 30.33 H new ATOM 0 HG2 LYS A 3 -0.636 8.234 -4.052 1.00 71.42 H new ATOM 0 HG3 LYS A 3 -1.092 7.410 -2.574 1.00 71.42 H new ATOM 0 HD2 LYS A 3 -3.203 8.062 -3.261 1.00 70.13 H new ATOM 0 HD3 LYS A 3 -2.780 9.494 -2.343 1.00 70.13 H new ATOM 0 HE2 LYS A 3 -1.871 9.493 -5.193 1.00 72.42 H new ATOM 0 HE3 LYS A 3 -3.607 9.542 -4.964 1.00 72.42 H new ATOM 0 HZ1 LYS A 3 -2.378 11.739 -5.013 1.00 45.10 H new ATOM 0 HZ2 LYS A 3 -3.468 11.507 -3.732 1.00 45.10 H new ATOM 0 HZ3 LYS A 3 -1.799 11.347 -3.465 1.00 45.10 H new ATOM 52 N TRP A 4 2.772 8.172 -2.343 1.00 63.43 N ATOM 53 CA TRP A 4 3.682 7.049 -2.495 1.00 72.40 C ATOM 54 C TRP A 4 3.514 6.136 -1.278 1.00 51.42 C ATOM 55 O TRP A 4 3.137 6.595 -0.201 1.00 42.50 O ATOM 56 CB TRP A 4 5.121 7.531 -2.687 1.00 21.24 C ATOM 57 CG TRP A 4 5.525 8.671 -1.750 1.00 41.43 C ATOM 58 CD1 TRP A 4 5.104 9.943 -1.770 1.00 14.34 C ATOM 59 CD2 TRP A 4 6.454 8.591 -0.649 1.00 10.44 C ATOM 60 NE1 TRP A 4 5.690 10.686 -0.765 1.00 64.12 N ATOM 61 CE2 TRP A 4 6.538 9.838 -0.062 1.00 35.52 C ATOM 62 CE3 TRP A 4 7.199 7.502 -0.164 1.00 33.22 C ATOM 63 CZ2 TRP A 4 7.355 10.112 1.041 1.00 15.24 C ATOM 64 CZ3 TRP A 4 8.010 7.793 0.939 1.00 24.22 C ATOM 65 CH2 TRP A 4 8.106 9.042 1.541 1.00 32.13 C ATOM 0 H TRP A 4 2.825 8.645 -1.441 1.00 63.43 H new ATOM 0 HA TRP A 4 3.444 6.479 -3.393 1.00 72.40 H new ATOM 0 HB2 TRP A 4 5.798 6.691 -2.534 1.00 21.24 H new ATOM 0 HB3 TRP A 4 5.249 7.859 -3.718 1.00 21.24 H new ATOM 0 HD1 TRP A 4 4.395 10.337 -2.483 1.00 14.34 H new ATOM 0 HE1 TRP A 4 5.530 11.675 -0.573 1.00 64.12 H new ATOM 0 HE3 TRP A 4 7.149 6.518 -0.607 1.00 33.22 H new ATOM 0 HZ2 TRP A 4 7.403 11.096 1.483 1.00 15.24 H new ATOM 0 HZ3 TRP A 4 8.603 6.990 1.351 1.00 24.22 H new ATOM 0 HH2 TRP A 4 8.757 9.186 2.391 1.00 32.13 H new ATOM 76 N THR A 5 3.802 4.861 -1.491 1.00 33.32 N ATOM 77 CA THR A 5 3.687 3.880 -0.425 1.00 24.03 C ATOM 78 C THR A 5 5.069 3.347 -0.040 1.00 11.33 C ATOM 79 O THR A 5 5.621 2.489 -0.727 1.00 1.51 O ATOM 80 CB THR A 5 2.723 2.787 -0.889 1.00 55.22 C ATOM 81 OG1 THR A 5 1.553 3.501 -1.282 1.00 62.50 O ATOM 82 CG2 THR A 5 2.247 1.898 0.262 1.00 64.25 C ATOM 0 H THR A 5 4.115 4.484 -2.386 1.00 33.32 H new ATOM 0 HA THR A 5 3.281 4.328 0.482 1.00 24.03 H new ATOM 0 HB THR A 5 3.209 2.171 -1.646 1.00 55.22 H new ATOM 0 HG1 THR A 5 0.875 2.869 -1.599 1.00 62.50 H new ATOM 0 HG21 THR A 5 1.565 1.139 -0.122 1.00 64.25 H new ATOM 0 HG22 THR A 5 3.106 1.413 0.726 1.00 64.25 H new ATOM 0 HG23 THR A 5 1.731 2.508 1.003 1.00 64.25 H new ATOM 90 N TYR A 6 5.588 3.878 1.058 1.00 54.12 N ATOM 91 CA TYR A 6 6.894 3.467 1.543 1.00 63.24 C ATOM 92 C TYR A 6 6.763 2.506 2.726 1.00 15.11 C ATOM 93 O TYR A 6 7.330 1.415 2.710 1.00 34.34 O ATOM 94 CB TYR A 6 7.591 4.745 2.014 1.00 73.13 C ATOM 95 CG TYR A 6 9.115 4.703 1.893 1.00 3.35 C ATOM 96 CD1 TYR A 6 9.706 4.516 0.660 1.00 55.31 C ATOM 97 CD2 TYR A 6 9.901 4.853 3.018 1.00 34.45 C ATOM 98 CE1 TYR A 6 11.141 4.477 0.547 1.00 55.13 C ATOM 99 CE2 TYR A 6 11.336 4.813 2.905 1.00 14.43 C ATOM 100 CZ TYR A 6 11.885 4.628 1.675 1.00 73.30 C ATOM 101 OH TYR A 6 13.240 4.591 1.568 1.00 20.41 O ATOM 0 H TYR A 6 5.127 4.589 1.625 1.00 54.12 H new ATOM 0 HA TYR A 6 7.449 2.953 0.759 1.00 63.24 H new ATOM 0 HB2 TYR A 6 7.214 5.587 1.434 1.00 73.13 H new ATOM 0 HB3 TYR A 6 7.324 4.930 3.055 1.00 73.13 H new ATOM 0 HD1 TYR A 6 9.092 4.399 -0.221 1.00 55.31 H new ATOM 0 HD2 TYR A 6 9.439 5.000 3.983 1.00 34.45 H new ATOM 0 HE1 TYR A 6 11.616 4.331 -0.412 1.00 55.13 H new ATOM 0 HE2 TYR A 6 11.962 4.927 3.778 1.00 14.43 H new ATOM 0 HH TYR A 6 13.642 4.714 2.454 1.00 20.41 H new ATOM 111 N ASN A 7 6.011 2.947 3.724 1.00 31.11 N ATOM 112 CA ASN A 7 5.798 2.140 4.913 1.00 35.24 C ATOM 113 C ASN A 7 4.396 1.529 4.865 1.00 33.30 C ATOM 114 O ASN A 7 3.798 1.255 5.904 1.00 15.45 O ATOM 115 CB ASN A 7 5.899 2.990 6.181 1.00 22.24 C ATOM 116 CG ASN A 7 6.349 2.144 7.374 1.00 34.42 C ATOM 117 OD1 ASN A 7 6.744 0.997 7.241 1.00 11.03 O ATOM 118 ND2 ASN A 7 6.266 2.771 8.544 1.00 24.11 N ATOM 0 H ASN A 7 5.542 3.853 3.733 1.00 31.11 H new ATOM 0 HA ASN A 7 6.564 1.365 4.936 1.00 35.24 H new ATOM 0 HB2 ASN A 7 6.605 3.805 6.022 1.00 22.24 H new ATOM 0 HB3 ASN A 7 4.932 3.444 6.397 1.00 22.24 H new ATOM 0 HD21 ASN A 7 6.542 2.291 9.401 1.00 24.11 H new ATOM 0 HD22 ASN A 7 5.927 3.732 8.585 1.00 24.11 H new ATOM 125 N GLY A 8 3.912 1.332 3.647 1.00 4.12 N ATOM 126 CA GLY A 8 2.592 0.758 3.450 1.00 41.44 C ATOM 127 C GLY A 8 1.498 1.739 3.879 1.00 64.52 C ATOM 128 O GLY A 8 0.342 1.352 4.040 1.00 30.14 O ATOM 0 H GLY A 8 4.411 1.560 2.787 1.00 4.12 H new ATOM 0 HA2 GLY A 8 2.459 0.495 2.401 1.00 41.44 H new ATOM 0 HA3 GLY A 8 2.503 -0.165 4.023 1.00 41.44 H new ATOM 132 N ILE A 9 1.903 2.988 4.051 1.00 11.42 N ATOM 133 CA ILE A 9 0.972 4.027 4.458 1.00 33.25 C ATOM 134 C ILE A 9 1.076 5.207 3.491 1.00 50.42 C ATOM 135 O ILE A 9 2.150 5.783 3.321 1.00 32.14 O ATOM 136 CB ILE A 9 1.202 4.409 5.922 1.00 41.11 C ATOM 137 CG1 ILE A 9 0.870 5.883 6.162 1.00 1.24 C ATOM 138 CG2 ILE A 9 2.626 4.063 6.361 1.00 3.23 C ATOM 139 CD1 ILE A 9 -0.572 6.194 5.756 1.00 62.22 C ATOM 0 H ILE A 9 2.863 3.305 3.916 1.00 11.42 H new ATOM 0 HA ILE A 9 -0.053 3.661 4.405 1.00 33.25 H new ATOM 0 HB ILE A 9 0.523 3.821 6.540 1.00 41.11 H new ATOM 0 HG12 ILE A 9 1.015 6.125 7.215 1.00 1.24 H new ATOM 0 HG13 ILE A 9 1.555 6.511 5.593 1.00 1.24 H new ATOM 0 HG21 ILE A 9 2.763 4.344 7.405 1.00 3.23 H new ATOM 0 HG22 ILE A 9 2.791 2.991 6.249 1.00 3.23 H new ATOM 0 HG23 ILE A 9 3.340 4.606 5.742 1.00 3.23 H new ATOM 0 HD11 ILE A 9 -0.782 7.248 5.937 1.00 62.22 H new ATOM 0 HD12 ILE A 9 -0.707 5.974 4.697 1.00 62.22 H new ATOM 0 HD13 ILE A 9 -1.256 5.582 6.344 1.00 62.22 H new ATOM 151 N THR A 10 -0.054 5.533 2.881 1.00 14.12 N ATOM 152 CA THR A 10 -0.104 6.635 1.935 1.00 62.31 C ATOM 153 C THR A 10 0.003 7.973 2.668 1.00 15.04 C ATOM 154 O THR A 10 -0.871 8.321 3.462 1.00 43.33 O ATOM 155 CB THR A 10 -1.385 6.493 1.111 1.00 13.22 C ATOM 156 OG1 THR A 10 -1.380 5.132 0.691 1.00 23.43 O ATOM 157 CG2 THR A 10 -1.332 7.287 -0.196 1.00 62.50 C ATOM 0 H THR A 10 -0.943 5.053 3.024 1.00 14.12 H new ATOM 0 HA THR A 10 0.744 6.608 1.251 1.00 62.31 H new ATOM 0 HB THR A 10 -2.236 6.827 1.704 1.00 13.22 H new ATOM 0 HG1 THR A 10 -2.178 4.953 0.152 1.00 23.43 H new ATOM 0 HG21 THR A 10 -2.266 7.152 -0.742 1.00 62.50 H new ATOM 0 HG22 THR A 10 -1.192 8.345 0.026 1.00 62.50 H new ATOM 0 HG23 THR A 10 -0.501 6.931 -0.805 1.00 62.50 H new ATOM 165 N TYR A 11 1.080 8.687 2.377 1.00 11.03 N ATOM 166 CA TYR A 11 1.312 9.980 2.999 1.00 32.43 C ATOM 167 C TYR A 11 0.654 11.102 2.194 1.00 73.31 C ATOM 168 O TYR A 11 -0.255 11.771 2.683 1.00 73.22 O ATOM 169 CB TYR A 11 2.828 10.185 2.993 1.00 71.23 C ATOM 170 CG TYR A 11 3.626 8.943 3.394 1.00 33.41 C ATOM 171 CD1 TYR A 11 3.145 8.102 4.377 1.00 21.44 C ATOM 172 CD2 TYR A 11 4.826 8.663 2.773 1.00 71.20 C ATOM 173 CE1 TYR A 11 3.896 6.932 4.755 1.00 10.41 C ATOM 174 CE2 TYR A 11 5.577 7.494 3.151 1.00 72.43 C ATOM 175 CZ TYR A 11 5.075 6.686 4.123 1.00 13.11 C ATOM 176 OH TYR A 11 5.784 5.582 4.480 1.00 71.21 O ATOM 0 H TYR A 11 1.802 8.395 1.719 1.00 11.03 H new ATOM 0 HA TYR A 11 0.891 10.003 4.004 1.00 32.43 H new ATOM 0 HB2 TYR A 11 3.138 10.497 1.996 1.00 71.23 H new ATOM 0 HB3 TYR A 11 3.077 10.999 3.673 1.00 71.23 H new ATOM 0 HD1 TYR A 11 2.206 8.321 4.863 1.00 21.44 H new ATOM 0 HD2 TYR A 11 5.202 9.321 2.003 1.00 71.20 H new ATOM 0 HE1 TYR A 11 3.531 6.266 5.523 1.00 10.41 H new ATOM 0 HE2 TYR A 11 6.518 7.264 2.673 1.00 72.43 H new ATOM 0 HH TYR A 11 6.660 5.853 4.825 1.00 71.21 H new ATOM 186 N GLU A 12 1.139 11.273 0.973 1.00 55.02 N ATOM 187 CA GLU A 12 0.609 12.303 0.095 1.00 72.41 C ATOM 188 C GLU A 12 -0.816 11.950 -0.337 1.00 12.42 C ATOM 189 O GLU A 12 -1.321 10.878 -0.007 1.00 53.35 O ATOM 190 CB GLU A 12 1.515 12.506 -1.121 1.00 3.44 C ATOM 191 CG GLU A 12 2.109 13.917 -1.132 1.00 34.42 C ATOM 192 CD GLU A 12 1.300 14.845 -2.041 1.00 32.54 C ATOM 193 OE1 GLU A 12 0.355 15.499 -1.575 1.00 72.22 O ATOM 194 OE2 GLU A 12 1.684 14.873 -3.272 1.00 22.04 O ATOM 0 H GLU A 12 1.893 10.716 0.571 1.00 55.02 H new ATOM 0 HA GLU A 12 0.579 13.243 0.646 1.00 72.41 H new ATOM 0 HB2 GLU A 12 2.318 11.769 -1.108 1.00 3.44 H new ATOM 0 HB3 GLU A 12 0.945 12.340 -2.035 1.00 3.44 H new ATOM 0 HG2 GLU A 12 2.124 14.317 -0.118 1.00 34.42 H new ATOM 0 HG3 GLU A 12 3.143 13.878 -1.474 1.00 34.42 H new ATOM 202 N GLY A 13 -1.424 12.873 -1.068 1.00 11.34 N ATOM 203 CA GLY A 13 -2.781 12.674 -1.548 1.00 21.32 C ATOM 204 C GLY A 13 -3.804 13.076 -0.484 1.00 30.15 C ATOM 205 O GLY A 13 -3.795 14.209 -0.006 1.00 10.33 O ATOM 0 H GLY A 13 -1.002 13.761 -1.340 1.00 11.34 H new ATOM 0 HA2 GLY A 13 -2.941 13.262 -2.452 1.00 21.32 H new ATOM 0 HA3 GLY A 13 -2.925 11.628 -1.819 1.00 21.32 H new ATOM 209 N GLY A 14 -4.662 12.125 -0.143 1.00 65.15 N ATOM 210 CA GLY A 14 -5.689 12.366 0.855 1.00 21.24 C ATOM 211 C GLY A 14 -6.742 13.345 0.334 1.00 50.53 C ATOM 212 O GLY A 14 -6.620 13.860 -0.777 1.00 1.43 O ATOM 0 H GLY A 14 -4.666 11.186 -0.541 1.00 65.15 H new ATOM 0 HA2 GLY A 14 -6.166 11.424 1.126 1.00 21.24 H new ATOM 0 HA3 GLY A 14 -5.234 12.765 1.761 1.00 21.24 H new ATOM 216 N GLY A 15 -7.753 13.573 1.160 1.00 44.55 N ATOM 217 CA GLY A 15 -8.826 14.482 0.795 1.00 13.34 C ATOM 218 C GLY A 15 -9.644 14.885 2.024 1.00 33.01 C ATOM 219 O GLY A 15 -9.567 16.025 2.479 1.00 11.12 O ATOM 0 H GLY A 15 -7.851 13.144 2.080 1.00 44.55 H new ATOM 0 HA2 GLY A 15 -8.409 15.372 0.323 1.00 13.34 H new ATOM 0 HA3 GLY A 15 -9.476 14.007 0.061 1.00 13.34 H new ATOM 223 N GLY A 16 -10.409 13.927 2.526 1.00 31.32 N ATOM 224 CA GLY A 16 -11.241 14.167 3.693 1.00 4.24 C ATOM 225 C GLY A 16 -11.646 12.850 4.359 1.00 43.32 C ATOM 226 O GLY A 16 -12.148 11.944 3.695 1.00 1.35 O ATOM 0 H GLY A 16 -10.470 12.983 2.146 1.00 31.32 H new ATOM 0 HA2 GLY A 16 -10.701 14.789 4.407 1.00 4.24 H new ATOM 0 HA3 GLY A 16 -12.134 14.720 3.400 1.00 4.24 H new ATOM 230 N SER A 17 -11.412 12.786 5.661 1.00 12.14 N ATOM 231 CA SER A 17 -11.747 11.595 6.424 1.00 44.12 C ATOM 232 C SER A 17 -13.259 11.368 6.403 1.00 75.25 C ATOM 233 O SER A 17 -13.943 11.619 7.394 1.00 44.40 O ATOM 234 CB SER A 17 -11.247 11.706 7.865 1.00 23.25 C ATOM 235 OG SER A 17 -9.834 11.540 7.955 1.00 72.20 O ATOM 0 H SER A 17 -10.994 13.539 6.207 1.00 12.14 H new ATOM 0 HA SER A 17 -11.252 10.742 5.961 1.00 44.12 H new ATOM 0 HB2 SER A 17 -11.524 12.679 8.271 1.00 23.25 H new ATOM 0 HB3 SER A 17 -11.740 10.952 8.479 1.00 23.25 H new ATOM 0 HG SER A 17 -9.534 11.776 8.858 1.00 72.20 H new ATOM 241 N ALA A 18 -13.739 10.894 5.262 1.00 45.44 N ATOM 242 CA ALA A 18 -15.158 10.630 5.098 1.00 0.30 C ATOM 243 C ALA A 18 -15.603 9.598 6.136 1.00 71.12 C ATOM 244 O ALA A 18 -16.622 9.780 6.801 1.00 44.32 O ATOM 245 CB ALA A 18 -15.430 10.171 3.664 1.00 30.43 C ATOM 0 H ALA A 18 -13.169 10.686 4.442 1.00 45.44 H new ATOM 0 HA ALA A 18 -15.739 11.537 5.265 1.00 0.30 H new ATOM 0 HB1 ALA A 18 -16.495 9.973 3.541 1.00 30.43 H new ATOM 0 HB2 ALA A 18 -15.123 10.952 2.968 1.00 30.43 H new ATOM 0 HB3 ALA A 18 -14.866 9.261 3.460 1.00 30.43 H new ATOM 251 N ALA A 19 -14.818 8.536 6.242 1.00 43.12 N ATOM 252 CA ALA A 19 -15.118 7.474 7.187 1.00 11.53 C ATOM 253 C ALA A 19 -13.989 7.379 8.216 1.00 74.12 C ATOM 254 O ALA A 19 -14.099 6.645 9.197 1.00 60.35 O ATOM 255 CB ALA A 19 -15.330 6.162 6.431 1.00 71.34 C ATOM 0 H ALA A 19 -13.974 8.388 5.689 1.00 43.12 H new ATOM 0 HA ALA A 19 -16.039 7.690 7.728 1.00 11.53 H new ATOM 0 HB1 ALA A 19 -15.555 5.366 7.140 1.00 71.34 H new ATOM 0 HB2 ALA A 19 -16.161 6.273 5.735 1.00 71.34 H new ATOM 0 HB3 ALA A 19 -14.425 5.910 5.878 1.00 71.34 H new ATOM 261 N GLU A 20 -12.930 8.132 7.956 1.00 34.34 N ATOM 262 CA GLU A 20 -11.783 8.141 8.847 1.00 4.14 C ATOM 263 C GLU A 20 -12.161 8.760 10.194 1.00 12.52 C ATOM 264 O GLU A 20 -11.491 8.527 11.199 1.00 33.11 O ATOM 265 CB GLU A 20 -10.604 8.883 8.215 1.00 44.12 C ATOM 266 CG GLU A 20 -9.494 7.909 7.813 1.00 35.31 C ATOM 267 CD GLU A 20 -8.262 8.084 8.703 1.00 71.22 C ATOM 268 OE1 GLU A 20 -7.829 9.220 8.945 1.00 43.11 O ATOM 269 OE2 GLU A 20 -7.752 6.986 9.150 1.00 41.53 O ATOM 0 H GLU A 20 -12.843 8.740 7.141 1.00 34.34 H new ATOM 0 HA GLU A 20 -11.473 7.110 9.018 1.00 4.14 H new ATOM 0 HB2 GLU A 20 -10.944 9.434 7.338 1.00 44.12 H new ATOM 0 HB3 GLU A 20 -10.212 9.616 8.920 1.00 44.12 H new ATOM 0 HG2 GLU A 20 -9.859 6.885 7.889 1.00 35.31 H new ATOM 0 HG3 GLU A 20 -9.221 8.074 6.771 1.00 35.31 H new ATOM 277 N ALA A 21 -13.234 9.538 10.171 1.00 22.03 N ATOM 278 CA ALA A 21 -13.709 10.193 11.378 1.00 35.42 C ATOM 279 C ALA A 21 -13.773 9.172 12.516 1.00 64.40 C ATOM 280 O ALA A 21 -13.402 9.475 13.649 1.00 44.43 O ATOM 281 CB ALA A 21 -15.066 10.845 11.104 1.00 0.14 C ATOM 0 H ALA A 21 -13.787 9.729 9.336 1.00 22.03 H new ATOM 0 HA ALA A 21 -13.022 10.983 11.682 1.00 35.42 H new ATOM 0 HB1 ALA A 21 -15.423 11.337 12.009 1.00 0.14 H new ATOM 0 HB2 ALA A 21 -14.961 11.582 10.308 1.00 0.14 H new ATOM 0 HB3 ALA A 21 -15.782 10.081 10.800 1.00 0.14 H new ATOM 287 N TYR A 22 -14.245 7.982 12.175 1.00 73.20 N ATOM 288 CA TYR A 22 -14.362 6.914 13.154 1.00 42.23 C ATOM 289 C TYR A 22 -13.166 5.963 13.072 1.00 34.32 C ATOM 290 O TYR A 22 -12.664 5.502 14.096 1.00 32.12 O ATOM 291 CB TYR A 22 -15.635 6.147 12.791 1.00 22.13 C ATOM 292 CG TYR A 22 -15.426 5.057 11.738 1.00 23.35 C ATOM 293 CD1 TYR A 22 -14.700 3.925 12.052 1.00 51.04 C ATOM 294 CD2 TYR A 22 -15.963 5.205 10.476 1.00 64.42 C ATOM 295 CE1 TYR A 22 -14.503 2.899 11.061 1.00 73.13 C ATOM 296 CE2 TYR A 22 -15.766 4.178 9.485 1.00 43.41 C ATOM 297 CZ TYR A 22 -15.046 3.076 9.826 1.00 1.23 C ATOM 298 OH TYR A 22 -14.860 2.107 8.891 1.00 40.05 O ATOM 0 H TYR A 22 -14.551 7.733 11.234 1.00 73.20 H new ATOM 0 HA TYR A 22 -14.393 7.321 14.165 1.00 42.23 H new ATOM 0 HB2 TYR A 22 -16.043 5.692 13.694 1.00 22.13 H new ATOM 0 HB3 TYR A 22 -16.380 6.853 12.425 1.00 22.13 H new ATOM 0 HD1 TYR A 22 -14.280 3.809 13.040 1.00 51.04 H new ATOM 0 HD2 TYR A 22 -16.531 6.090 10.231 1.00 64.42 H new ATOM 0 HE1 TYR A 22 -13.937 2.009 11.293 1.00 73.13 H new ATOM 0 HE2 TYR A 22 -16.181 4.281 8.493 1.00 43.41 H new ATOM 0 HH TYR A 22 -15.304 2.367 8.057 1.00 40.05 H new ATOM 308 N ALA A 23 -12.745 5.697 11.845 1.00 72.45 N ATOM 309 CA ALA A 23 -11.618 4.808 11.616 1.00 53.30 C ATOM 310 C ALA A 23 -10.474 5.190 12.557 1.00 12.33 C ATOM 311 O ALA A 23 -9.795 4.320 13.099 1.00 3.03 O ATOM 312 CB ALA A 23 -11.208 4.873 10.143 1.00 22.44 C ATOM 0 H ALA A 23 -13.164 6.081 10.998 1.00 72.45 H new ATOM 0 HA ALA A 23 -11.893 3.776 11.833 1.00 53.30 H new ATOM 0 HB1 ALA A 23 -10.363 4.207 9.971 1.00 22.44 H new ATOM 0 HB2 ALA A 23 -12.046 4.565 9.518 1.00 22.44 H new ATOM 0 HB3 ALA A 23 -10.922 5.894 9.890 1.00 22.44 H new ATOM 318 N LYS A 24 -10.297 6.493 12.723 1.00 64.21 N ATOM 319 CA LYS A 24 -9.247 7.001 13.589 1.00 24.34 C ATOM 320 C LYS A 24 -9.461 6.470 15.008 1.00 11.13 C ATOM 321 O LYS A 24 -8.531 5.961 15.632 1.00 41.41 O ATOM 322 CB LYS A 24 -9.176 8.527 13.508 1.00 61.14 C ATOM 323 CG LYS A 24 -10.484 9.163 13.984 1.00 24.41 C ATOM 324 CD LYS A 24 -10.413 10.689 13.903 1.00 62.23 C ATOM 325 CE LYS A 24 -10.289 11.155 12.451 1.00 44.22 C ATOM 326 NZ LYS A 24 -9.119 12.048 12.291 1.00 23.34 N ATOM 0 H LYS A 24 -10.863 7.212 12.272 1.00 64.21 H new ATOM 0 HA LYS A 24 -8.273 6.642 13.257 1.00 24.34 H new ATOM 0 HB2 LYS A 24 -8.348 8.889 14.118 1.00 61.14 H new ATOM 0 HB3 LYS A 24 -8.972 8.831 12.481 1.00 61.14 H new ATOM 0 HG2 LYS A 24 -11.312 8.801 13.374 1.00 24.41 H new ATOM 0 HG3 LYS A 24 -10.688 8.859 15.011 1.00 24.41 H new ATOM 0 HD2 LYS A 24 -11.306 11.123 14.353 1.00 62.23 H new ATOM 0 HD3 LYS A 24 -9.560 11.048 14.478 1.00 62.23 H new ATOM 0 HE2 LYS A 24 -10.188 10.292 11.793 1.00 44.22 H new ATOM 0 HE3 LYS A 24 -11.197 11.679 12.152 1.00 44.22 H new ATOM 0 HZ1 LYS A 24 -9.050 12.355 11.300 1.00 23.34 H new ATOM 0 HZ2 LYS A 24 -9.231 12.880 12.904 1.00 23.34 H new ATOM 0 HZ3 LYS A 24 -8.253 11.537 12.556 1.00 23.34 H new ATOM 339 N ARG A 25 -10.693 6.607 15.477 1.00 3.11 N ATOM 340 CA ARG A 25 -11.041 6.148 16.811 1.00 72.11 C ATOM 341 C ARG A 25 -10.808 4.641 16.931 1.00 23.42 C ATOM 342 O ARG A 25 -10.453 4.147 18.001 1.00 52.22 O ATOM 343 CB ARG A 25 -12.504 6.458 17.135 1.00 22.05 C ATOM 344 CG ARG A 25 -12.710 7.958 17.357 1.00 73.24 C ATOM 345 CD ARG A 25 -11.787 8.482 18.459 1.00 74.32 C ATOM 346 NE ARG A 25 -10.647 9.210 17.860 1.00 43.11 N ATOM 347 CZ ARG A 25 -9.955 10.183 18.491 1.00 63.44 C ATOM 348 NH1 ARG A 25 -10.282 10.552 19.747 1.00 54.31 N ATOM 349 NH2 ARG A 25 -8.953 10.767 17.860 1.00 22.12 N ATOM 0 H ARG A 25 -11.462 7.029 14.957 1.00 3.11 H new ATOM 0 HA ARG A 25 -10.403 6.675 17.520 1.00 72.11 H new ATOM 0 HB2 ARG A 25 -13.141 6.117 16.319 1.00 22.05 H new ATOM 0 HB3 ARG A 25 -12.807 5.910 18.027 1.00 22.05 H new ATOM 0 HG2 ARG A 25 -12.516 8.496 16.429 1.00 73.24 H new ATOM 0 HG3 ARG A 25 -13.749 8.150 17.626 1.00 73.24 H new ATOM 0 HD2 ARG A 25 -12.341 9.143 19.125 1.00 74.32 H new ATOM 0 HD3 ARG A 25 -11.422 7.652 19.064 1.00 74.32 H new ATOM 0 HE ARG A 25 -10.366 8.962 16.911 1.00 43.11 H new ATOM 0 HH11 ARG A 25 -11.057 10.095 20.227 1.00 54.31 H new ATOM 0 HH12 ARG A 25 -9.754 11.288 20.216 1.00 54.31 H new ATOM 0 HH21 ARG A 25 -8.712 10.481 16.911 1.00 22.12 H new ATOM 0 HH22 ARG A 25 -8.420 11.504 18.322 1.00 22.12 H new ATOM 362 N ILE A 26 -11.016 3.951 15.819 1.00 1.22 N ATOM 363 CA ILE A 26 -10.833 2.510 15.787 1.00 45.14 C ATOM 364 C ILE A 26 -9.381 2.177 16.136 1.00 3.03 C ATOM 365 O ILE A 26 -9.120 1.450 17.094 1.00 52.22 O ATOM 366 CB ILE A 26 -11.287 1.943 14.440 1.00 24.53 C ATOM 367 CG1 ILE A 26 -12.733 2.340 14.137 1.00 5.40 C ATOM 368 CG2 ILE A 26 -11.086 0.426 14.389 1.00 54.52 C ATOM 369 CD1 ILE A 26 -13.717 1.375 14.799 1.00 33.41 C ATOM 0 H ILE A 26 -11.310 4.363 14.933 1.00 1.22 H new ATOM 0 HA ILE A 26 -11.460 2.029 16.538 1.00 45.14 H new ATOM 0 HB ILE A 26 -10.664 2.378 13.658 1.00 24.53 H new ATOM 0 HG12 ILE A 26 -12.918 3.354 14.493 1.00 5.40 H new ATOM 0 HG13 ILE A 26 -12.894 2.346 13.059 1.00 5.40 H new ATOM 0 HG21 ILE A 26 -11.416 0.048 13.422 1.00 54.52 H new ATOM 0 HG22 ILE A 26 -10.030 0.194 14.528 1.00 54.52 H new ATOM 0 HG23 ILE A 26 -11.668 -0.045 15.181 1.00 54.52 H new ATOM 0 HD11 ILE A 26 -14.737 1.680 14.568 1.00 33.41 H new ATOM 0 HD12 ILE A 26 -13.546 0.366 14.423 1.00 33.41 H new ATOM 0 HD13 ILE A 26 -13.570 1.390 15.879 1.00 33.41 H new ATOM 381 N ALA A 27 -8.474 2.725 15.341 1.00 25.31 N ATOM 382 CA ALA A 27 -7.055 2.495 15.555 1.00 63.24 C ATOM 383 C ALA A 27 -6.723 2.718 17.031 1.00 21.24 C ATOM 384 O ALA A 27 -6.065 1.887 17.656 1.00 60.02 O ATOM 385 CB ALA A 27 -6.245 3.407 14.631 1.00 40.01 C ATOM 0 H ALA A 27 -8.694 3.328 14.548 1.00 25.31 H new ATOM 0 HA ALA A 27 -6.792 1.466 15.310 1.00 63.24 H new ATOM 0 HB1 ALA A 27 -5.181 3.235 14.791 1.00 40.01 H new ATOM 0 HB2 ALA A 27 -6.496 3.188 13.593 1.00 40.01 H new ATOM 0 HB3 ALA A 27 -6.481 4.448 14.850 1.00 40.01 H new ATOM 391 N GLU A 28 -7.194 3.844 17.547 1.00 24.22 N ATOM 392 CA GLU A 28 -6.955 4.186 18.939 1.00 11.50 C ATOM 393 C GLU A 28 -7.396 3.040 19.851 1.00 31.01 C ATOM 394 O GLU A 28 -6.587 2.486 20.593 1.00 24.21 O ATOM 395 CB GLU A 28 -7.666 5.489 19.313 1.00 60.34 C ATOM 396 CG GLU A 28 -6.994 6.691 18.646 1.00 74.14 C ATOM 397 CD GLU A 28 -6.874 7.863 19.622 1.00 52.03 C ATOM 398 OE1 GLU A 28 -7.017 7.673 20.839 1.00 43.32 O ATOM 399 OE2 GLU A 28 -6.622 9.004 19.075 1.00 30.01 O ATOM 0 H GLU A 28 -7.740 4.531 17.026 1.00 24.22 H new ATOM 0 HA GLU A 28 -5.885 4.342 19.076 1.00 11.50 H new ATOM 0 HB2 GLU A 28 -8.711 5.437 19.009 1.00 60.34 H new ATOM 0 HB3 GLU A 28 -7.655 5.616 20.396 1.00 60.34 H new ATOM 0 HG2 GLU A 28 -6.004 6.407 18.289 1.00 74.14 H new ATOM 0 HG3 GLU A 28 -7.571 6.997 17.774 1.00 74.14 H new ATOM 407 N ALA A 29 -8.679 2.718 19.766 1.00 44.31 N ATOM 408 CA ALA A 29 -9.237 1.648 20.574 1.00 21.34 C ATOM 409 C ALA A 29 -8.246 0.483 20.625 1.00 31.02 C ATOM 410 O ALA A 29 -7.745 0.136 21.694 1.00 72.45 O ATOM 411 CB ALA A 29 -10.595 1.233 20.005 1.00 13.33 C ATOM 0 H ALA A 29 -9.348 3.180 19.150 1.00 44.31 H new ATOM 0 HA ALA A 29 -9.402 1.986 21.597 1.00 21.34 H new ATOM 0 HB1 ALA A 29 -11.014 0.430 20.612 1.00 13.33 H new ATOM 0 HB2 ALA A 29 -11.271 2.088 20.018 1.00 13.33 H new ATOM 0 HB3 ALA A 29 -10.469 0.885 18.980 1.00 13.33 H new ATOM 417 N MET A 30 -7.993 -0.088 19.457 1.00 70.22 N ATOM 418 CA MET A 30 -7.071 -1.207 19.355 1.00 51.44 C ATOM 419 C MET A 30 -5.843 -0.988 20.241 1.00 52.22 C ATOM 420 O MET A 30 -5.571 -1.784 21.138 1.00 62.22 O ATOM 421 CB MET A 30 -6.628 -1.372 17.900 1.00 42.45 C ATOM 422 CG MET A 30 -7.815 -1.727 17.002 1.00 63.32 C ATOM 423 SD MET A 30 -7.467 -3.225 16.095 1.00 33.24 S ATOM 424 CE MET A 30 -6.812 -2.530 14.588 1.00 60.15 C ATOM 0 H MET A 30 -8.410 0.203 18.573 1.00 70.22 H new ATOM 0 HA MET A 30 -7.583 -2.108 19.693 1.00 51.44 H new ATOM 0 HB2 MET A 30 -6.166 -0.449 17.550 1.00 42.45 H new ATOM 0 HB3 MET A 30 -5.871 -2.153 17.833 1.00 42.45 H new ATOM 0 HG2 MET A 30 -8.713 -1.858 17.606 1.00 63.32 H new ATOM 0 HG3 MET A 30 -8.014 -0.910 16.309 1.00 63.32 H new ATOM 0 HE1 MET A 30 -6.542 -3.334 13.904 1.00 60.15 H new ATOM 0 HE2 MET A 30 -7.566 -1.895 14.122 1.00 60.15 H new ATOM 0 HE3 MET A 30 -5.928 -1.935 14.816 1.00 60.15 H new ATOM 434 N ALA A 31 -5.135 0.096 19.959 1.00 61.44 N ATOM 435 CA ALA A 31 -3.942 0.429 20.719 1.00 54.20 C ATOM 436 C ALA A 31 -3.040 -0.803 20.810 1.00 45.32 C ATOM 437 O ALA A 31 -2.317 -0.976 21.790 1.00 20.20 O ATOM 438 CB ALA A 31 -4.346 0.959 22.096 1.00 35.23 C ATOM 0 H ALA A 31 -5.365 0.755 19.215 1.00 61.44 H new ATOM 0 HA ALA A 31 -3.376 1.215 20.220 1.00 54.20 H new ATOM 0 HB1 ALA A 31 -3.451 1.209 22.666 1.00 35.23 H new ATOM 0 HB2 ALA A 31 -4.961 1.851 21.976 1.00 35.23 H new ATOM 0 HB3 ALA A 31 -4.914 0.195 22.628 1.00 35.23 H new ATOM 444 N LYS A 32 -3.110 -1.626 19.775 1.00 74.45 N ATOM 445 CA LYS A 32 -2.308 -2.837 19.725 1.00 35.12 C ATOM 446 C LYS A 32 -0.946 -2.516 19.107 1.00 30.34 C ATOM 447 O LYS A 32 -0.834 -1.618 18.275 1.00 50.22 O ATOM 448 CB LYS A 32 -3.065 -3.952 19.000 1.00 13.13 C ATOM 449 CG LYS A 32 -3.152 -3.669 17.499 1.00 30.41 C ATOM 450 CD LYS A 32 -3.215 -4.972 16.699 1.00 52.11 C ATOM 451 CE LYS A 32 -2.760 -4.751 15.255 1.00 54.11 C ATOM 452 NZ LYS A 32 -1.422 -5.344 15.036 1.00 33.44 N ATOM 0 H LYS A 32 -3.710 -1.478 18.964 1.00 74.45 H new ATOM 0 HA LYS A 32 -2.122 -3.212 20.731 1.00 35.12 H new ATOM 0 HB2 LYS A 32 -2.562 -4.905 19.166 1.00 13.13 H new ATOM 0 HB3 LYS A 32 -4.069 -4.045 19.415 1.00 13.13 H new ATOM 0 HG2 LYS A 32 -4.036 -3.066 17.289 1.00 30.41 H new ATOM 0 HG3 LYS A 32 -2.286 -3.086 17.184 1.00 30.41 H new ATOM 0 HD2 LYS A 32 -2.584 -5.724 17.172 1.00 52.11 H new ATOM 0 HD3 LYS A 32 -4.234 -5.360 16.708 1.00 52.11 H new ATOM 0 HE2 LYS A 32 -3.479 -5.198 14.569 1.00 54.11 H new ATOM 0 HE3 LYS A 32 -2.731 -3.684 15.036 1.00 54.11 H new ATOM 0 HZ1 LYS A 32 -1.129 -5.185 14.051 1.00 33.44 H new ATOM 0 HZ2 LYS A 32 -0.736 -4.899 15.678 1.00 33.44 H new ATOM 0 HZ3 LYS A 32 -1.460 -6.366 15.225 1.00 33.44 H new ATOM 465 N GLY A 33 0.056 -3.269 19.539 1.00 54.41 N ATOM 466 CA GLY A 33 1.406 -3.076 19.039 1.00 41.34 C ATOM 467 C GLY A 33 2.025 -4.406 18.604 1.00 1.31 C ATOM 468 O GLY A 33 1.968 -4.767 17.430 1.00 54.13 O ATOM 0 H GLY A 33 -0.041 -4.013 20.230 1.00 54.41 H new ATOM 0 HA2 GLY A 33 1.390 -2.385 18.196 1.00 41.34 H new ATOM 0 HA3 GLY A 33 2.023 -2.620 19.813 1.00 41.34 H new TER 472 GLY A 33