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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 49:sc= 0.0397 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.271 K(o=-0.27,f=-2.1) 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 17 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -111:sc= -0.177 (180deg=-2.68!) USER MOD Single : A 30 MET CE :methyl 180:sc= -0.118 (180deg=-0.118) USER MOD Single : A 32 LYS NZ :NH3+ 158:sc=-0.00747 (180deg=-0.182) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.084 12.871 9.945 1.00 1.33 N ATOM 2 CA ARG A 1 0.150 12.997 10.702 1.00 65.24 C ATOM 3 C ARG A 1 1.357 12.754 9.793 1.00 70.14 C ATOM 4 O ARG A 1 1.918 11.659 9.779 1.00 53.24 O ATOM 5 CB ARG A 1 0.188 12.002 11.864 1.00 52.43 C ATOM 6 CG ARG A 1 -0.358 12.636 13.145 1.00 33.30 C ATOM 7 CD ARG A 1 -1.284 11.667 13.884 1.00 51.21 C ATOM 8 NE ARG A 1 -0.685 11.285 15.182 1.00 65.32 N ATOM 9 CZ ARG A 1 0.360 10.440 15.313 1.00 23.02 C ATOM 10 NH1 ARG A 1 0.931 9.882 14.225 1.00 61.53 N ATOM 11 NH2 ARG A 1 0.815 10.168 16.522 1.00 5.21 N ATOM 0 H1 ARG A 1 -1.895 13.038 10.574 1.00 1.33 H new ATOM 0 H2 ARG A 1 -1.092 13.571 9.175 1.00 1.33 H new ATOM 0 H3 ARG A 1 -1.149 11.914 9.543 1.00 1.33 H new ATOM 0 HA ARG A 1 0.190 14.009 11.104 1.00 65.24 H new ATOM 0 HB2 ARG A 1 -0.400 11.119 11.611 1.00 52.43 H new ATOM 0 HB3 ARG A 1 1.212 11.667 12.027 1.00 52.43 H new ATOM 0 HG2 ARG A 1 0.469 12.922 13.795 1.00 33.30 H new ATOM 0 HG3 ARG A 1 -0.901 13.549 12.901 1.00 33.30 H new ATOM 0 HD2 ARG A 1 -2.256 12.132 14.046 1.00 51.21 H new ATOM 0 HD3 ARG A 1 -1.453 10.778 13.276 1.00 51.21 H new ATOM 0 HE ARG A 1 -1.086 11.685 16.030 1.00 65.32 H new ATOM 0 HH11 ARG A 1 0.574 10.098 13.294 1.00 61.53 H new ATOM 0 HH12 ARG A 1 1.720 9.245 14.333 1.00 61.53 H new ATOM 0 HH21 ARG A 1 0.378 10.594 17.339 1.00 5.21 H new ATOM 0 HH22 ARG A 1 1.604 9.532 16.639 1.00 5.21 H new ATOM 24 N GLY A 2 1.721 13.793 9.056 1.00 51.04 N ATOM 25 CA GLY A 2 2.851 13.706 8.146 1.00 53.31 C ATOM 26 C GLY A 2 2.600 12.660 7.058 1.00 13.01 C ATOM 27 O GLY A 2 1.599 11.946 7.098 1.00 60.22 O ATOM 0 H GLY A 2 1.254 14.700 9.070 1.00 51.04 H new ATOM 0 HA2 GLY A 2 3.028 14.678 7.687 1.00 53.31 H new ATOM 0 HA3 GLY A 2 3.752 13.448 8.703 1.00 53.31 H new ATOM 31 N LYS A 3 3.526 12.603 6.112 1.00 35.41 N ATOM 32 CA LYS A 3 3.417 11.656 5.015 1.00 22.44 C ATOM 33 C LYS A 3 3.318 10.237 5.580 1.00 4.10 C ATOM 34 O LYS A 3 3.895 9.939 6.625 1.00 43.42 O ATOM 35 CB LYS A 3 4.570 11.845 4.028 1.00 42.53 C ATOM 36 CG LYS A 3 4.434 13.170 3.274 1.00 1.00 C ATOM 37 CD LYS A 3 5.772 13.910 3.220 1.00 0.45 C ATOM 38 CE LYS A 3 5.616 15.360 3.685 1.00 75.24 C ATOM 39 NZ LYS A 3 5.372 16.251 2.528 1.00 21.13 N ATOM 0 H LYS A 3 4.355 13.197 6.082 1.00 35.41 H new ATOM 0 HA LYS A 3 2.506 11.837 4.444 1.00 22.44 H new ATOM 0 HB2 LYS A 3 5.519 11.823 4.563 1.00 42.53 H new ATOM 0 HB3 LYS A 3 4.585 11.018 3.318 1.00 42.53 H new ATOM 0 HG2 LYS A 3 4.078 12.981 2.261 1.00 1.00 H new ATOM 0 HG3 LYS A 3 3.688 13.796 3.763 1.00 1.00 H new ATOM 0 HD2 LYS A 3 6.500 13.399 3.850 1.00 0.45 H new ATOM 0 HD3 LYS A 3 6.162 13.891 2.202 1.00 0.45 H new ATOM 0 HE2 LYS A 3 4.788 15.435 4.390 1.00 75.24 H new ATOM 0 HE3 LYS A 3 6.515 15.678 4.213 1.00 75.24 H new ATOM 0 HZ1 LYS A 3 5.268 17.231 2.860 1.00 21.13 H new ATOM 0 HZ2 LYS A 3 6.174 16.192 1.869 1.00 21.13 H new ATOM 0 HZ3 LYS A 3 4.502 15.957 2.041 1.00 21.13 H new ATOM 52 N TRP A 4 2.583 9.399 4.864 1.00 12.40 N ATOM 53 CA TRP A 4 2.401 8.019 5.281 1.00 50.34 C ATOM 54 C TRP A 4 3.088 7.120 4.251 1.00 54.14 C ATOM 55 O TRP A 4 3.745 7.610 3.334 1.00 43.11 O ATOM 56 CB TRP A 4 0.918 7.693 5.465 1.00 54.14 C ATOM 57 CG TRP A 4 0.012 8.283 4.382 1.00 72.23 C ATOM 58 CD1 TRP A 4 -0.273 9.573 4.157 1.00 73.32 C ATOM 59 CD2 TRP A 4 -0.720 7.547 3.379 1.00 54.22 C ATOM 60 NE1 TRP A 4 -1.132 9.722 3.087 1.00 72.21 N ATOM 61 CE2 TRP A 4 -1.413 8.451 2.599 1.00 65.23 C ATOM 62 CE3 TRP A 4 -0.795 6.164 3.139 1.00 71.23 C ATOM 63 CZ2 TRP A 4 -2.229 8.071 1.527 1.00 60.12 C ATOM 64 CZ3 TRP A 4 -1.615 5.800 2.064 1.00 53.32 C ATOM 65 CH2 TRP A 4 -2.319 6.698 1.269 1.00 62.20 C ATOM 0 H TRP A 4 2.106 9.649 3.998 1.00 12.40 H new ATOM 0 HA TRP A 4 2.859 7.846 6.255 1.00 50.34 H new ATOM 0 HB2 TRP A 4 0.793 6.610 5.478 1.00 54.14 H new ATOM 0 HB3 TRP A 4 0.593 8.063 6.437 1.00 54.14 H new ATOM 0 HD1 TRP A 4 0.120 10.393 4.740 1.00 73.32 H new ATOM 0 HE1 TRP A 4 -1.494 10.603 2.722 1.00 72.21 H new ATOM 0 HE3 TRP A 4 -0.262 5.439 3.737 1.00 71.23 H new ATOM 0 HZ2 TRP A 4 -2.761 8.798 0.931 1.00 60.12 H new ATOM 0 HZ3 TRP A 4 -1.707 4.748 1.836 1.00 53.32 H new ATOM 0 HH2 TRP A 4 -2.932 6.338 0.456 1.00 62.20 H new ATOM 76 N THR A 5 2.911 5.820 4.436 1.00 1.21 N ATOM 77 CA THR A 5 3.505 4.848 3.534 1.00 4.14 C ATOM 78 C THR A 5 2.490 3.761 3.178 1.00 53.05 C ATOM 79 O THR A 5 2.166 2.912 4.007 1.00 45.12 O ATOM 80 CB THR A 5 4.772 4.302 4.196 1.00 4.30 C ATOM 81 OG1 THR A 5 4.419 4.175 5.570 1.00 32.45 O ATOM 82 CG2 THR A 5 5.916 5.319 4.198 1.00 21.44 C ATOM 0 H THR A 5 2.365 5.417 5.197 1.00 1.21 H new ATOM 0 HA THR A 5 3.787 5.308 2.587 1.00 4.14 H new ATOM 0 HB THR A 5 5.091 3.397 3.678 1.00 4.30 H new ATOM 0 HG1 THR A 5 3.561 3.707 5.645 1.00 32.45 H new ATOM 0 HG21 THR A 5 6.791 4.882 4.679 1.00 21.44 H new ATOM 0 HG22 THR A 5 6.164 5.590 3.172 1.00 21.44 H new ATOM 0 HG23 THR A 5 5.609 6.211 4.745 1.00 21.44 H new ATOM 90 N TYR A 6 2.015 3.823 1.942 1.00 34.53 N ATOM 91 CA TYR A 6 1.042 2.854 1.465 1.00 21.14 C ATOM 92 C TYR A 6 1.730 1.708 0.721 1.00 73.33 C ATOM 93 O TYR A 6 1.547 0.541 1.065 1.00 53.02 O ATOM 94 CB TYR A 6 0.137 3.610 0.490 1.00 25.22 C ATOM 95 CG TYR A 6 -1.237 2.968 0.291 1.00 21.24 C ATOM 96 CD1 TYR A 6 -1.922 2.454 1.374 1.00 2.10 C ATOM 97 CD2 TYR A 6 -1.792 2.902 -0.970 1.00 50.24 C ATOM 98 CE1 TYR A 6 -3.215 1.850 1.187 1.00 74.10 C ATOM 99 CE2 TYR A 6 -3.086 2.298 -1.157 1.00 64.05 C ATOM 100 CZ TYR A 6 -3.734 1.802 -0.070 1.00 25.34 C ATOM 101 OH TYR A 6 -4.955 1.231 -0.246 1.00 73.02 O ATOM 0 H TYR A 6 2.286 4.529 1.257 1.00 34.53 H new ATOM 0 HA TYR A 6 0.489 2.422 2.299 1.00 21.14 H new ATOM 0 HB2 TYR A 6 0.001 4.629 0.852 1.00 25.22 H new ATOM 0 HB3 TYR A 6 0.638 3.679 -0.476 1.00 25.22 H new ATOM 0 HD1 TYR A 6 -1.488 2.505 2.361 1.00 2.10 H new ATOM 0 HD2 TYR A 6 -1.256 3.303 -1.817 1.00 50.24 H new ATOM 0 HE1 TYR A 6 -3.761 1.444 2.026 1.00 74.10 H new ATOM 0 HE2 TYR A 6 -3.532 2.240 -2.139 1.00 64.05 H new ATOM 0 HH TYR A 6 -5.200 1.268 -1.194 1.00 73.02 H new ATOM 111 N ASN A 7 2.506 2.080 -0.286 1.00 4.21 N ATOM 112 CA ASN A 7 3.222 1.098 -1.082 1.00 62.21 C ATOM 113 C ASN A 7 4.700 1.104 -0.684 1.00 75.31 C ATOM 114 O ASN A 7 5.185 0.153 -0.073 1.00 63.14 O ATOM 115 CB ASN A 7 3.133 1.427 -2.574 1.00 2.15 C ATOM 116 CG ASN A 7 3.893 0.395 -3.409 1.00 40.12 C ATOM 117 OD1 ASN A 7 5.112 0.356 -3.436 1.00 22.42 O ATOM 118 ND2 ASN A 7 3.107 -0.436 -4.088 1.00 42.43 N ATOM 0 H ASN A 7 2.655 3.049 -0.569 1.00 4.21 H new ATOM 0 HA ASN A 7 2.770 0.123 -0.900 1.00 62.21 H new ATOM 0 HB2 ASN A 7 2.088 1.452 -2.883 1.00 2.15 H new ATOM 0 HB3 ASN A 7 3.543 2.420 -2.756 1.00 2.15 H new ATOM 0 HD21 ASN A 7 3.518 -1.161 -4.676 1.00 42.43 H new ATOM 0 HD22 ASN A 7 2.093 -0.348 -4.021 1.00 42.43 H new ATOM 125 N GLY A 8 5.373 2.186 -1.046 1.00 73.24 N ATOM 126 CA GLY A 8 6.785 2.328 -0.735 1.00 12.03 C ATOM 127 C GLY A 8 7.297 3.715 -1.129 1.00 75.13 C ATOM 128 O GLY A 8 8.452 3.865 -1.524 1.00 52.10 O ATOM 0 H GLY A 8 4.967 2.973 -1.552 1.00 73.24 H new ATOM 0 HA2 GLY A 8 6.944 2.167 0.331 1.00 12.03 H new ATOM 0 HA3 GLY A 8 7.356 1.563 -1.261 1.00 12.03 H new ATOM 132 N ILE A 9 6.411 4.693 -1.009 1.00 4.40 N ATOM 133 CA ILE A 9 6.759 6.063 -1.348 1.00 60.12 C ATOM 134 C ILE A 9 6.064 7.017 -0.375 1.00 32.01 C ATOM 135 O ILE A 9 4.837 7.032 -0.285 1.00 2.24 O ATOM 136 CB ILE A 9 6.444 6.347 -2.818 1.00 44.13 C ATOM 137 CG1 ILE A 9 5.946 7.782 -3.005 1.00 22.40 C ATOM 138 CG2 ILE A 9 5.457 5.320 -3.376 1.00 52.11 C ATOM 139 CD1 ILE A 9 6.904 8.783 -2.357 1.00 11.41 C ATOM 0 H ILE A 9 5.453 4.564 -0.682 1.00 4.40 H new ATOM 0 HA ILE A 9 7.832 6.222 -1.239 1.00 60.12 H new ATOM 0 HB ILE A 9 7.367 6.250 -3.390 1.00 44.13 H new ATOM 0 HG12 ILE A 9 5.849 8.002 -4.068 1.00 22.40 H new ATOM 0 HG13 ILE A 9 4.954 7.887 -2.566 1.00 22.40 H new ATOM 0 HG21 ILE A 9 5.250 5.545 -4.422 1.00 52.11 H new ATOM 0 HG22 ILE A 9 5.888 4.322 -3.298 1.00 52.11 H new ATOM 0 HG23 ILE A 9 4.529 5.360 -2.806 1.00 52.11 H new ATOM 0 HD11 ILE A 9 6.527 9.795 -2.504 1.00 11.41 H new ATOM 0 HD12 ILE A 9 6.980 8.576 -1.290 1.00 11.41 H new ATOM 0 HD13 ILE A 9 7.889 8.693 -2.815 1.00 11.41 H new ATOM 151 N THR A 10 6.878 7.790 0.329 1.00 52.02 N ATOM 152 CA THR A 10 6.356 8.745 1.292 1.00 23.21 C ATOM 153 C THR A 10 5.171 9.508 0.698 1.00 11.12 C ATOM 154 O THR A 10 5.355 10.513 0.014 1.00 42.33 O ATOM 155 CB THR A 10 7.507 9.654 1.728 1.00 65.44 C ATOM 156 OG1 THR A 10 8.157 8.920 2.762 1.00 31.31 O ATOM 157 CG2 THR A 10 7.018 10.925 2.424 1.00 44.44 C ATOM 0 H THR A 10 7.895 7.774 0.252 1.00 52.02 H new ATOM 0 HA THR A 10 5.967 8.242 2.177 1.00 23.21 H new ATOM 0 HB THR A 10 8.105 9.924 0.858 1.00 65.44 H new ATOM 0 HG1 THR A 10 8.918 9.436 3.101 1.00 31.31 H new ATOM 0 HG21 THR A 10 7.874 11.534 2.713 1.00 44.44 H new ATOM 0 HG22 THR A 10 6.383 11.491 1.743 1.00 44.44 H new ATOM 0 HG23 THR A 10 6.448 10.656 3.313 1.00 44.44 H new ATOM 165 N TYR A 11 3.980 9.001 0.982 1.00 40.32 N ATOM 166 CA TYR A 11 2.764 9.623 0.484 1.00 24.22 C ATOM 167 C TYR A 11 2.394 10.850 1.320 1.00 64.03 C ATOM 168 O TYR A 11 2.543 10.842 2.541 1.00 72.23 O ATOM 169 CB TYR A 11 1.663 8.571 0.629 1.00 21.25 C ATOM 170 CG TYR A 11 1.578 7.593 -0.544 1.00 22.31 C ATOM 171 CD1 TYR A 11 2.573 7.574 -1.500 1.00 42.34 C ATOM 172 CD2 TYR A 11 0.507 6.729 -0.646 1.00 71.22 C ATOM 173 CE1 TYR A 11 2.493 6.654 -2.605 1.00 24.32 C ATOM 174 CE2 TYR A 11 0.427 5.808 -1.751 1.00 0.34 C ATOM 175 CZ TYR A 11 1.424 5.816 -2.675 1.00 42.14 C ATOM 176 OH TYR A 11 1.349 4.947 -3.718 1.00 72.34 O ATOM 0 H TYR A 11 3.831 8.167 1.550 1.00 40.32 H new ATOM 0 HA TYR A 11 2.895 9.952 -0.547 1.00 24.22 H new ATOM 0 HB2 TYR A 11 1.832 8.008 1.547 1.00 21.25 H new ATOM 0 HB3 TYR A 11 0.704 9.077 0.737 1.00 21.25 H new ATOM 0 HD1 TYR A 11 3.412 8.249 -1.419 1.00 42.34 H new ATOM 0 HD2 TYR A 11 -0.271 6.743 0.103 1.00 71.22 H new ATOM 0 HE1 TYR A 11 3.264 6.630 -3.361 1.00 24.32 H new ATOM 0 HE2 TYR A 11 -0.406 5.127 -1.843 1.00 0.34 H new ATOM 0 HH TYR A 11 0.533 4.410 -3.638 1.00 72.34 H new ATOM 186 N GLU A 12 1.920 11.876 0.628 1.00 33.33 N ATOM 187 CA GLU A 12 1.527 13.108 1.291 1.00 22.33 C ATOM 188 C GLU A 12 0.025 13.100 1.579 1.00 14.21 C ATOM 189 O GLU A 12 -0.423 13.664 2.576 1.00 2.25 O ATOM 190 CB GLU A 12 1.919 14.328 0.457 1.00 45.44 C ATOM 191 CG GLU A 12 1.227 14.306 -0.907 1.00 72.55 C ATOM 192 CD GLU A 12 0.215 15.447 -1.028 1.00 33.44 C ATOM 193 OE1 GLU A 12 -0.999 15.210 -0.939 1.00 54.20 O ATOM 194 OE2 GLU A 12 0.729 16.614 -1.219 1.00 22.03 O ATOM 0 H GLU A 12 1.799 11.879 -0.385 1.00 33.33 H new ATOM 0 HA GLU A 12 2.058 13.172 2.240 1.00 22.33 H new ATOM 0 HB2 GLU A 12 1.649 15.239 0.991 1.00 45.44 H new ATOM 0 HB3 GLU A 12 3.000 14.347 0.320 1.00 45.44 H new ATOM 0 HG2 GLU A 12 1.972 14.391 -1.698 1.00 72.55 H new ATOM 0 HG3 GLU A 12 0.721 13.351 -1.047 1.00 72.55 H new ATOM 202 N GLY A 13 -0.713 12.455 0.688 1.00 72.04 N ATOM 203 CA GLY A 13 -2.156 12.367 0.833 1.00 32.44 C ATOM 204 C GLY A 13 -2.836 13.647 0.343 1.00 32.42 C ATOM 205 O GLY A 13 -2.587 14.728 0.874 1.00 53.25 O ATOM 0 H GLY A 13 -0.338 11.988 -0.138 1.00 72.04 H new ATOM 0 HA2 GLY A 13 -2.530 11.513 0.268 1.00 32.44 H new ATOM 0 HA3 GLY A 13 -2.410 12.194 1.879 1.00 32.44 H new ATOM 209 N GLY A 14 -3.681 13.481 -0.664 1.00 14.44 N ATOM 210 CA GLY A 14 -4.399 14.610 -1.231 1.00 52.12 C ATOM 211 C GLY A 14 -5.719 14.847 -0.495 1.00 74.30 C ATOM 212 O GLY A 14 -5.727 15.356 0.625 1.00 73.42 O ATOM 0 H GLY A 14 -3.884 12.582 -1.102 1.00 14.44 H new ATOM 0 HA2 GLY A 14 -3.780 15.505 -1.172 1.00 52.12 H new ATOM 0 HA3 GLY A 14 -4.596 14.427 -2.287 1.00 52.12 H new ATOM 216 N GLY A 15 -6.804 14.466 -1.154 1.00 0.10 N ATOM 217 CA GLY A 15 -8.127 14.630 -0.576 1.00 50.41 C ATOM 218 C GLY A 15 -8.770 13.273 -0.285 1.00 15.24 C ATOM 219 O GLY A 15 -9.541 12.761 -1.095 1.00 33.22 O ATOM 0 H GLY A 15 -6.794 14.044 -2.083 1.00 0.10 H new ATOM 0 HA2 GLY A 15 -8.056 15.208 0.345 1.00 50.41 H new ATOM 0 HA3 GLY A 15 -8.759 15.197 -1.260 1.00 50.41 H new ATOM 223 N GLY A 16 -8.430 12.730 0.875 1.00 71.43 N ATOM 224 CA GLY A 16 -8.965 11.442 1.283 1.00 30.13 C ATOM 225 C GLY A 16 -10.480 11.517 1.487 1.00 24.11 C ATOM 226 O GLY A 16 -11.121 12.473 1.054 1.00 32.21 O ATOM 0 H GLY A 16 -7.791 13.158 1.545 1.00 71.43 H new ATOM 0 HA2 GLY A 16 -8.733 10.692 0.527 1.00 30.13 H new ATOM 0 HA3 GLY A 16 -8.485 11.121 2.208 1.00 30.13 H new ATOM 230 N SER A 17 -11.007 10.496 2.147 1.00 51.04 N ATOM 231 CA SER A 17 -12.434 10.434 2.413 1.00 11.21 C ATOM 232 C SER A 17 -12.736 11.035 3.787 1.00 32.05 C ATOM 233 O SER A 17 -12.031 10.761 4.757 1.00 1.23 O ATOM 234 CB SER A 17 -12.946 8.995 2.339 1.00 74.51 C ATOM 235 OG SER A 17 -13.833 8.799 1.241 1.00 51.35 O ATOM 0 H SER A 17 -10.471 9.705 2.505 1.00 51.04 H new ATOM 0 HA SER A 17 -12.950 11.014 1.648 1.00 11.21 H new ATOM 0 HB2 SER A 17 -12.100 8.314 2.248 1.00 74.51 H new ATOM 0 HB3 SER A 17 -13.458 8.744 3.268 1.00 74.51 H new ATOM 0 HG SER A 17 -14.136 7.867 1.228 1.00 51.35 H new ATOM 241 N ALA A 18 -13.786 11.843 3.827 1.00 63.21 N ATOM 242 CA ALA A 18 -14.190 12.485 5.066 1.00 21.43 C ATOM 243 C ALA A 18 -14.239 11.441 6.184 1.00 72.43 C ATOM 244 O ALA A 18 -13.575 11.591 7.208 1.00 20.31 O ATOM 245 CB ALA A 18 -15.535 13.186 4.863 1.00 24.54 C ATOM 0 H ALA A 18 -14.369 12.067 3.021 1.00 63.21 H new ATOM 0 HA ALA A 18 -13.466 13.246 5.358 1.00 21.43 H new ATOM 0 HB1 ALA A 18 -15.838 13.668 5.793 1.00 24.54 H new ATOM 0 HB2 ALA A 18 -15.439 13.938 4.079 1.00 24.54 H new ATOM 0 HB3 ALA A 18 -16.287 12.453 4.572 1.00 24.54 H new ATOM 251 N ALA A 19 -15.033 10.406 5.949 1.00 64.14 N ATOM 252 CA ALA A 19 -15.177 9.337 6.923 1.00 52.35 C ATOM 253 C ALA A 19 -13.806 8.718 7.201 1.00 73.54 C ATOM 254 O ALA A 19 -13.361 8.676 8.346 1.00 4.33 O ATOM 255 CB ALA A 19 -16.188 8.310 6.408 1.00 43.45 C ATOM 0 H ALA A 19 -15.583 10.285 5.099 1.00 64.14 H new ATOM 0 HA ALA A 19 -15.560 9.726 7.867 1.00 52.35 H new ATOM 0 HB1 ALA A 19 -16.296 7.508 7.138 1.00 43.45 H new ATOM 0 HB2 ALA A 19 -17.153 8.794 6.255 1.00 43.45 H new ATOM 0 HB3 ALA A 19 -15.836 7.895 5.463 1.00 43.45 H new ATOM 261 N GLU A 20 -13.176 8.251 6.133 1.00 62.01 N ATOM 262 CA GLU A 20 -11.865 7.635 6.248 1.00 44.34 C ATOM 263 C GLU A 20 -11.002 8.407 7.248 1.00 24.31 C ATOM 264 O GLU A 20 -10.133 7.828 7.900 1.00 52.45 O ATOM 265 CB GLU A 20 -11.178 7.549 4.883 1.00 1.41 C ATOM 266 CG GLU A 20 -11.498 6.223 4.190 1.00 15.44 C ATOM 267 CD GLU A 20 -10.234 5.382 4.006 1.00 72.41 C ATOM 268 OE1 GLU A 20 -9.739 5.245 2.877 1.00 13.51 O ATOM 269 OE2 GLU A 20 -9.764 4.859 5.088 1.00 51.52 O ATOM 0 H GLU A 20 -13.549 8.287 5.184 1.00 62.01 H new ATOM 0 HA GLU A 20 -11.994 6.618 6.618 1.00 44.34 H new ATOM 0 HB2 GLU A 20 -11.503 8.379 4.256 1.00 1.41 H new ATOM 0 HB3 GLU A 20 -10.100 7.647 5.008 1.00 1.41 H new ATOM 0 HG2 GLU A 20 -12.227 5.667 4.780 1.00 15.44 H new ATOM 0 HG3 GLU A 20 -11.955 6.417 3.219 1.00 15.44 H new ATOM 277 N ALA A 21 -11.271 9.701 7.339 1.00 63.23 N ATOM 278 CA ALA A 21 -10.530 10.557 8.249 1.00 44.41 C ATOM 279 C ALA A 21 -10.402 9.863 9.606 1.00 64.51 C ATOM 280 O ALA A 21 -9.296 9.553 10.047 1.00 2.42 O ATOM 281 CB ALA A 21 -11.226 11.916 8.353 1.00 60.22 C ATOM 0 H ALA A 21 -11.992 10.177 6.797 1.00 63.23 H new ATOM 0 HA ALA A 21 -9.522 10.734 7.873 1.00 44.41 H new ATOM 0 HB1 ALA A 21 -10.670 12.558 9.036 1.00 60.22 H new ATOM 0 HB2 ALA A 21 -11.265 12.381 7.368 1.00 60.22 H new ATOM 0 HB3 ALA A 21 -12.240 11.778 8.729 1.00 60.22 H new ATOM 287 N TYR A 22 -11.548 9.637 10.230 1.00 14.20 N ATOM 288 CA TYR A 22 -11.578 8.985 11.528 1.00 75.41 C ATOM 289 C TYR A 22 -11.715 7.468 11.376 1.00 10.21 C ATOM 290 O TYR A 22 -11.082 6.708 12.108 1.00 54.15 O ATOM 291 CB TYR A 22 -12.817 9.527 12.244 1.00 1.00 C ATOM 292 CG TYR A 22 -14.105 8.766 11.923 1.00 24.31 C ATOM 293 CD1 TYR A 22 -14.275 7.474 12.379 1.00 3.22 C ATOM 294 CD2 TYR A 22 -15.096 9.370 11.178 1.00 52.34 C ATOM 295 CE1 TYR A 22 -15.487 6.758 12.077 1.00 24.42 C ATOM 296 CE2 TYR A 22 -16.308 8.654 10.876 1.00 72.24 C ATOM 297 CZ TYR A 22 -16.444 7.383 11.340 1.00 24.23 C ATOM 298 OH TYR A 22 -17.588 6.706 11.055 1.00 13.01 O ATOM 0 H TYR A 22 -12.463 9.894 9.861 1.00 14.20 H new ATOM 0 HA TYR A 22 -10.658 9.182 12.078 1.00 75.41 H new ATOM 0 HB2 TYR A 22 -12.646 9.493 13.320 1.00 1.00 H new ATOM 0 HB3 TYR A 22 -12.950 10.575 11.975 1.00 1.00 H new ATOM 0 HD1 TYR A 22 -13.499 7.001 12.962 1.00 3.22 H new ATOM 0 HD2 TYR A 22 -14.963 10.381 10.821 1.00 52.34 H new ATOM 0 HE1 TYR A 22 -15.633 5.747 12.428 1.00 24.42 H new ATOM 0 HE2 TYR A 22 -17.092 9.116 10.294 1.00 72.24 H new ATOM 0 HH TYR A 22 -18.182 7.276 10.523 1.00 13.01 H new ATOM 308 N ALA A 23 -12.545 7.074 10.422 1.00 61.53 N ATOM 309 CA ALA A 23 -12.773 5.662 10.165 1.00 65.44 C ATOM 310 C ALA A 23 -11.428 4.934 10.113 1.00 63.22 C ATOM 311 O ALA A 23 -11.268 3.873 10.715 1.00 11.43 O ATOM 312 CB ALA A 23 -13.573 5.501 8.871 1.00 62.34 C ATOM 0 H ALA A 23 -13.068 7.708 9.817 1.00 61.53 H new ATOM 0 HA ALA A 23 -13.359 5.216 10.968 1.00 65.44 H new ATOM 0 HB1 ALA A 23 -13.744 4.442 8.678 1.00 62.34 H new ATOM 0 HB2 ALA A 23 -14.531 6.011 8.970 1.00 62.34 H new ATOM 0 HB3 ALA A 23 -13.015 5.935 8.042 1.00 62.34 H new ATOM 318 N LYS A 24 -10.495 5.532 9.387 1.00 3.52 N ATOM 319 CA LYS A 24 -9.169 4.955 9.249 1.00 63.51 C ATOM 320 C LYS A 24 -8.553 4.764 10.636 1.00 20.34 C ATOM 321 O LYS A 24 -7.987 3.712 10.929 1.00 64.32 O ATOM 322 CB LYS A 24 -8.311 5.801 8.307 1.00 42.35 C ATOM 323 CG LYS A 24 -6.942 5.156 8.083 1.00 62.24 C ATOM 324 CD LYS A 24 -5.829 6.000 8.706 1.00 2.41 C ATOM 325 CE LYS A 24 -5.315 5.362 9.998 1.00 2.52 C ATOM 326 NZ LYS A 24 -3.938 4.853 9.812 1.00 21.44 N ATOM 0 H LYS A 24 -10.631 6.411 8.888 1.00 3.52 H new ATOM 0 HA LYS A 24 -9.230 3.969 8.788 1.00 63.51 H new ATOM 0 HB2 LYS A 24 -8.822 5.919 7.351 1.00 42.35 H new ATOM 0 HB3 LYS A 24 -8.182 6.799 8.725 1.00 42.35 H new ATOM 0 HG2 LYS A 24 -6.932 4.156 8.518 1.00 62.24 H new ATOM 0 HG3 LYS A 24 -6.761 5.041 7.014 1.00 62.24 H new ATOM 0 HD2 LYS A 24 -5.008 6.106 7.997 1.00 2.41 H new ATOM 0 HD3 LYS A 24 -6.202 7.003 8.915 1.00 2.41 H new ATOM 0 HE2 LYS A 24 -5.332 6.095 10.805 1.00 2.52 H new ATOM 0 HE3 LYS A 24 -5.974 4.546 10.295 1.00 2.52 H new ATOM 0 HZ1 LYS A 24 -3.946 3.813 9.835 1.00 21.44 H new ATOM 0 HZ2 LYS A 24 -3.569 5.176 8.895 1.00 21.44 H new ATOM 0 HZ3 LYS A 24 -3.329 5.212 10.575 1.00 21.44 H new ATOM 339 N ARG A 25 -8.685 5.798 11.454 1.00 23.44 N ATOM 340 CA ARG A 25 -8.148 5.757 12.804 1.00 32.03 C ATOM 341 C ARG A 25 -8.814 4.637 13.606 1.00 22.05 C ATOM 342 O ARG A 25 -8.169 3.992 14.432 1.00 41.20 O ATOM 343 CB ARG A 25 -8.366 7.089 13.524 1.00 54.41 C ATOM 344 CG ARG A 25 -7.324 8.123 13.093 1.00 63.35 C ATOM 345 CD ARG A 25 -7.562 9.465 13.787 1.00 10.00 C ATOM 346 NE ARG A 25 -7.117 9.392 15.196 1.00 25.24 N ATOM 347 CZ ARG A 25 -6.856 10.471 15.965 1.00 62.32 C ATOM 348 NH1 ARG A 25 -6.994 11.717 15.465 1.00 11.23 N ATOM 349 NH2 ARG A 25 -6.463 10.288 17.212 1.00 54.51 N ATOM 0 H ARG A 25 -9.156 6.669 11.208 1.00 23.44 H new ATOM 0 HA ARG A 25 -7.077 5.568 12.729 1.00 32.03 H new ATOM 0 HB2 ARG A 25 -9.366 7.464 13.308 1.00 54.41 H new ATOM 0 HB3 ARG A 25 -8.309 6.937 14.602 1.00 54.41 H new ATOM 0 HG2 ARG A 25 -6.325 7.759 13.332 1.00 63.35 H new ATOM 0 HG3 ARG A 25 -7.365 8.257 12.012 1.00 63.35 H new ATOM 0 HD2 ARG A 25 -7.020 10.254 13.266 1.00 10.00 H new ATOM 0 HD3 ARG A 25 -8.620 9.723 13.744 1.00 10.00 H new ATOM 0 HE ARG A 25 -7.000 8.468 15.613 1.00 25.24 H new ATOM 0 HH11 ARG A 25 -7.297 11.849 14.500 1.00 11.23 H new ATOM 0 HH12 ARG A 25 -6.795 12.527 16.052 1.00 11.23 H new ATOM 0 HH21 ARG A 25 -6.361 9.343 17.581 1.00 54.51 H new ATOM 0 HH22 ARG A 25 -6.262 11.092 17.806 1.00 54.51 H new ATOM 362 N ILE A 26 -10.096 4.440 13.336 1.00 63.23 N ATOM 363 CA ILE A 26 -10.856 3.409 14.022 1.00 64.20 C ATOM 364 C ILE A 26 -10.179 2.054 13.806 1.00 74.45 C ATOM 365 O ILE A 26 -9.859 1.355 14.766 1.00 3.40 O ATOM 366 CB ILE A 26 -12.321 3.442 13.584 1.00 70.05 C ATOM 367 CG1 ILE A 26 -12.928 4.829 13.803 1.00 1.24 C ATOM 368 CG2 ILE A 26 -13.128 2.346 14.283 1.00 4.01 C ATOM 369 CD1 ILE A 26 -13.521 4.952 15.208 1.00 21.25 C ATOM 0 H ILE A 26 -10.628 4.977 12.651 1.00 63.23 H new ATOM 0 HA ILE A 26 -10.865 3.593 15.096 1.00 64.20 H new ATOM 0 HB ILE A 26 -12.362 3.238 12.514 1.00 70.05 H new ATOM 0 HG12 ILE A 26 -12.163 5.592 13.659 1.00 1.24 H new ATOM 0 HG13 ILE A 26 -13.704 5.012 13.060 1.00 1.24 H new ATOM 0 HG21 ILE A 26 -14.166 2.392 13.953 1.00 4.01 H new ATOM 0 HG22 ILE A 26 -12.711 1.371 14.032 1.00 4.01 H new ATOM 0 HG23 ILE A 26 -13.083 2.493 15.362 1.00 4.01 H new ATOM 0 HD11 ILE A 26 -13.946 5.947 15.338 1.00 21.25 H new ATOM 0 HD12 ILE A 26 -14.303 4.204 15.340 1.00 21.25 H new ATOM 0 HD13 ILE A 26 -12.738 4.793 15.949 1.00 21.25 H new ATOM 381 N ALA A 27 -9.983 1.722 12.538 1.00 43.11 N ATOM 382 CA ALA A 27 -9.350 0.463 12.183 1.00 34.21 C ATOM 383 C ALA A 27 -8.110 0.257 13.055 1.00 60.44 C ATOM 384 O ALA A 27 -7.929 -0.809 13.641 1.00 33.42 O ATOM 385 CB ALA A 27 -9.020 0.460 10.689 1.00 14.31 C ATOM 0 H ALA A 27 -10.251 2.303 11.744 1.00 43.11 H new ATOM 0 HA ALA A 27 -10.026 -0.372 12.369 1.00 34.21 H new ATOM 0 HB1 ALA A 27 -8.545 -0.484 10.423 1.00 14.31 H new ATOM 0 HB2 ALA A 27 -9.938 0.579 10.113 1.00 14.31 H new ATOM 0 HB3 ALA A 27 -8.341 1.283 10.465 1.00 14.31 H new ATOM 391 N GLU A 28 -7.287 1.293 13.112 1.00 52.52 N ATOM 392 CA GLU A 28 -6.069 1.239 13.902 1.00 41.41 C ATOM 393 C GLU A 28 -6.389 0.848 15.346 1.00 74.43 C ATOM 394 O GLU A 28 -5.914 -0.176 15.835 1.00 4.42 O ATOM 395 CB GLU A 28 -5.321 2.573 13.849 1.00 54.21 C ATOM 396 CG GLU A 28 -4.713 2.806 12.465 1.00 43.04 C ATOM 397 CD GLU A 28 -3.311 3.409 12.576 1.00 1.04 C ATOM 398 OE1 GLU A 28 -3.147 4.493 13.156 1.00 63.02 O ATOM 399 OE2 GLU A 28 -2.372 2.709 12.036 1.00 43.33 O ATOM 0 H GLU A 28 -7.440 2.175 12.624 1.00 52.52 H new ATOM 0 HA GLU A 28 -5.417 0.477 13.476 1.00 41.41 H new ATOM 0 HB2 GLU A 28 -6.004 3.387 14.092 1.00 54.21 H new ATOM 0 HB3 GLU A 28 -4.533 2.583 14.602 1.00 54.21 H new ATOM 0 HG2 GLU A 28 -4.665 1.862 11.922 1.00 43.04 H new ATOM 0 HG3 GLU A 28 -5.355 3.473 11.889 1.00 43.04 H new ATOM 407 N ALA A 29 -7.194 1.682 15.987 1.00 51.21 N ATOM 408 CA ALA A 29 -7.584 1.436 17.365 1.00 62.11 C ATOM 409 C ALA A 29 -7.999 -0.029 17.519 1.00 50.42 C ATOM 410 O ALA A 29 -7.411 -0.765 18.310 1.00 43.54 O ATOM 411 CB ALA A 29 -8.701 2.403 17.760 1.00 12.33 C ATOM 0 H ALA A 29 -7.587 2.529 15.577 1.00 51.21 H new ATOM 0 HA ALA A 29 -6.746 1.614 18.039 1.00 62.11 H new ATOM 0 HB1 ALA A 29 -8.993 2.218 18.794 1.00 12.33 H new ATOM 0 HB2 ALA A 29 -8.346 3.429 17.661 1.00 12.33 H new ATOM 0 HB3 ALA A 29 -9.561 2.252 17.107 1.00 12.33 H new ATOM 417 N MET A 30 -9.010 -0.408 16.750 1.00 4.15 N ATOM 418 CA MET A 30 -9.510 -1.771 16.792 1.00 73.35 C ATOM 419 C MET A 30 -8.364 -2.772 16.947 1.00 64.21 C ATOM 420 O MET A 30 -8.378 -3.603 17.854 1.00 15.20 O ATOM 421 CB MET A 30 -10.279 -2.072 15.504 1.00 55.25 C ATOM 422 CG MET A 30 -11.563 -1.243 15.425 1.00 11.33 C ATOM 423 SD MET A 30 -12.863 -2.200 14.664 1.00 21.32 S ATOM 424 CE MET A 30 -12.193 -2.381 13.020 1.00 44.13 C ATOM 0 H MET A 30 -9.496 0.205 16.095 1.00 4.15 H new ATOM 0 HA MET A 30 -10.171 -1.869 17.653 1.00 73.35 H new ATOM 0 HB2 MET A 30 -9.649 -1.856 14.641 1.00 55.25 H new ATOM 0 HB3 MET A 30 -10.524 -3.133 15.462 1.00 55.25 H new ATOM 0 HG2 MET A 30 -11.867 -0.932 16.425 1.00 11.33 H new ATOM 0 HG3 MET A 30 -11.384 -0.335 14.849 1.00 11.33 H new ATOM 0 HE1 MET A 30 -12.884 -2.959 12.407 1.00 44.13 H new ATOM 0 HE2 MET A 30 -12.050 -1.396 12.575 1.00 44.13 H new ATOM 0 HE3 MET A 30 -11.235 -2.898 13.072 1.00 44.13 H new ATOM 434 N ALA A 31 -7.397 -2.660 16.048 1.00 61.22 N ATOM 435 CA ALA A 31 -6.245 -3.545 16.074 1.00 64.04 C ATOM 436 C ALA A 31 -5.782 -3.731 17.520 1.00 11.11 C ATOM 437 O ALA A 31 -5.790 -4.846 18.040 1.00 53.22 O ATOM 438 CB ALA A 31 -5.143 -2.975 15.178 1.00 41.01 C ATOM 0 H ALA A 31 -7.388 -1.970 15.297 1.00 61.22 H new ATOM 0 HA ALA A 31 -6.508 -4.528 15.683 1.00 64.04 H new ATOM 0 HB1 ALA A 31 -4.279 -3.639 15.197 1.00 41.01 H new ATOM 0 HB2 ALA A 31 -5.513 -2.890 14.156 1.00 41.01 H new ATOM 0 HB3 ALA A 31 -4.852 -1.990 15.542 1.00 41.01 H new ATOM 444 N LYS A 32 -5.390 -2.622 18.129 1.00 2.25 N ATOM 445 CA LYS A 32 -4.925 -2.649 19.506 1.00 42.51 C ATOM 446 C LYS A 32 -5.920 -3.436 20.361 1.00 41.13 C ATOM 447 O LYS A 32 -5.578 -4.479 20.916 1.00 43.21 O ATOM 448 CB LYS A 32 -4.668 -1.228 20.012 1.00 13.34 C ATOM 449 CG LYS A 32 -4.298 -1.233 21.497 1.00 72.40 C ATOM 450 CD LYS A 32 -2.785 -1.356 21.684 1.00 23.13 C ATOM 451 CE LYS A 32 -2.191 -0.051 22.219 1.00 62.25 C ATOM 452 NZ LYS A 32 -2.640 0.192 23.608 1.00 42.13 N ATOM 0 H LYS A 32 -5.385 -1.699 17.695 1.00 2.25 H new ATOM 0 HA LYS A 32 -3.968 -3.165 19.575 1.00 42.51 H new ATOM 0 HB2 LYS A 32 -3.863 -0.773 19.435 1.00 13.34 H new ATOM 0 HB3 LYS A 32 -5.557 -0.617 19.857 1.00 13.34 H new ATOM 0 HG2 LYS A 32 -4.653 -0.316 21.967 1.00 72.40 H new ATOM 0 HG3 LYS A 32 -4.799 -2.062 21.997 1.00 72.40 H new ATOM 0 HD2 LYS A 32 -2.565 -2.170 22.375 1.00 23.13 H new ATOM 0 HD3 LYS A 32 -2.317 -1.610 20.733 1.00 23.13 H new ATOM 0 HE2 LYS A 32 -1.103 -0.099 22.186 1.00 62.25 H new ATOM 0 HE3 LYS A 32 -2.493 0.781 21.582 1.00 62.25 H new ATOM 0 HZ1 LYS A 32 -1.974 0.836 24.080 1.00 42.13 H new ATOM 0 HZ2 LYS A 32 -3.587 0.621 23.597 1.00 42.13 H new ATOM 0 HZ3 LYS A 32 -2.674 -0.710 24.125 1.00 42.13 H new ATOM 465 N GLY A 33 -7.132 -2.906 20.440 1.00 62.44 N ATOM 466 CA GLY A 33 -8.179 -3.547 21.217 1.00 0.34 C ATOM 467 C GLY A 33 -7.985 -3.291 22.713 1.00 21.25 C ATOM 468 O GLY A 33 -8.957 -3.147 23.453 1.00 2.13 O ATOM 0 H GLY A 33 -7.412 -2.040 19.979 1.00 62.44 H new ATOM 0 HA2 GLY A 33 -9.152 -3.170 20.903 1.00 0.34 H new ATOM 0 HA3 GLY A 33 -8.175 -4.620 21.024 1.00 0.34 H new TER 472 GLY A 33