USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 248 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+ -163:sc=-0.00131 (180deg=-0.14) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.138 K(o=-0.14,f=-0.85) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 62:sc= 0.404 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN :FLIP amide:sc= 0.926 F(o=-0.32,f=0.93) USER MOD Single : A 32 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0587) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.811 3.022 0.442 1.00 44.32 N ATOM 2 CA ARG A 1 2.463 2.229 -0.594 1.00 34.15 C ATOM 3 C ARG A 1 3.953 2.547 -0.665 1.00 63.22 C ATOM 4 O ARG A 1 4.365 3.492 -1.339 1.00 31.43 O ATOM 5 CB ARG A 1 1.809 2.489 -1.952 1.00 31.11 C ATOM 6 CG ARG A 1 0.410 1.909 -2.076 1.00 34.54 C ATOM 7 CD ARG A 1 -0.508 2.830 -2.863 1.00 52.32 C ATOM 8 NE ARG A 1 -0.653 2.402 -4.252 1.00 14.11 N ATOM 9 CZ ARG A 1 -1.426 3.024 -5.136 1.00 32.43 C ATOM 10 NH1 ARG A 1 -2.120 4.095 -4.777 1.00 44.31 N ATOM 11 NH2 ARG A 1 -1.506 2.573 -6.381 1.00 51.53 N ATOM 0 H1 ARG A 1 0.889 2.601 0.673 1.00 44.32 H new ATOM 0 H2 ARG A 1 2.407 3.038 1.294 1.00 44.32 H new ATOM 0 H3 ARG A 1 1.671 3.994 0.099 1.00 44.32 H new ATOM 0 HA ARG A 1 2.346 1.176 -0.338 1.00 34.15 H new ATOM 0 HB2 ARG A 1 1.764 3.564 -2.124 1.00 31.11 H new ATOM 0 HB3 ARG A 1 2.439 2.067 -2.736 1.00 31.11 H new ATOM 0 HG2 ARG A 1 0.460 0.937 -2.567 1.00 34.54 H new ATOM 0 HG3 ARG A 1 -0.005 1.742 -1.082 1.00 34.54 H new ATOM 0 HD2 ARG A 1 -1.489 2.857 -2.388 1.00 52.32 H new ATOM 0 HD3 ARG A 1 -0.113 3.845 -2.836 1.00 52.32 H new ATOM 0 HE ARG A 1 -0.132 1.581 -4.560 1.00 14.11 H new ATOM 0 HH11 ARG A 1 -2.061 4.444 -3.820 1.00 44.31 H new ATOM 0 HH12 ARG A 1 -2.713 4.570 -5.458 1.00 44.31 H new ATOM 0 HH21 ARG A 1 -0.974 1.749 -6.660 1.00 51.53 H new ATOM 0 HH22 ARG A 1 -2.099 3.051 -7.059 1.00 51.53 H new ATOM 25 N ARG A 2 4.757 1.752 0.034 1.00 12.00 N ATOM 26 CA ARG A 2 6.201 1.950 0.051 1.00 22.21 C ATOM 27 C ARG A 2 6.930 0.621 0.227 1.00 71.31 C ATOM 28 O ARG A 2 6.642 -0.139 1.152 1.00 40.13 O ATOM 29 CB ARG A 2 6.592 2.911 1.175 1.00 25.33 C ATOM 30 CG ARG A 2 7.057 4.271 0.680 1.00 20.41 C ATOM 31 CD ARG A 2 6.690 5.375 1.659 1.00 42.01 C ATOM 32 NE ARG A 2 5.258 5.659 1.652 1.00 52.32 N ATOM 33 CZ ARG A 2 4.641 6.303 0.667 1.00 61.44 C ATOM 34 NH1 ARG A 2 5.328 6.726 -0.385 1.00 61.35 N ATOM 35 NH2 ARG A 2 3.334 6.523 0.733 1.00 44.45 N ATOM 0 H ARG A 2 4.433 0.965 0.596 1.00 12.00 H new ATOM 0 HA ARG A 2 6.495 2.382 -0.906 1.00 22.21 H new ATOM 0 HB2 ARG A 2 5.738 3.048 1.838 1.00 25.33 H new ATOM 0 HB3 ARG A 2 7.387 2.459 1.768 1.00 25.33 H new ATOM 0 HG2 ARG A 2 8.137 4.257 0.534 1.00 20.41 H new ATOM 0 HG3 ARG A 2 6.607 4.480 -0.291 1.00 20.41 H new ATOM 0 HD2 ARG A 2 6.997 5.085 2.664 1.00 42.01 H new ATOM 0 HD3 ARG A 2 7.240 6.281 1.406 1.00 42.01 H new ATOM 0 HE ARG A 2 4.701 5.346 2.447 1.00 52.32 H new ATOM 0 HH11 ARG A 2 6.332 6.557 -0.440 1.00 61.35 H new ATOM 0 HH12 ARG A 2 4.852 7.220 -1.140 1.00 61.35 H new ATOM 0 HH21 ARG A 2 2.802 6.198 1.540 1.00 44.45 H new ATOM 0 HH22 ARG A 2 2.861 7.017 -0.024 1.00 44.45 H new ATOM 49 N SER A 3 7.874 0.347 -0.667 1.00 63.25 N ATOM 50 CA SER A 3 8.641 -0.892 -0.614 1.00 63.30 C ATOM 51 C SER A 3 9.887 -0.799 -1.491 1.00 15.44 C ATOM 52 O SER A 3 10.395 -1.809 -1.975 1.00 62.54 O ATOM 53 CB SER A 3 7.776 -2.072 -1.062 1.00 23.13 C ATOM 54 OG SER A 3 7.613 -3.012 -0.013 1.00 44.35 O ATOM 0 H SER A 3 8.126 0.966 -1.437 1.00 63.25 H new ATOM 0 HA SER A 3 8.955 -1.051 0.418 1.00 63.30 H new ATOM 0 HB2 SER A 3 6.800 -1.710 -1.385 1.00 23.13 H new ATOM 0 HB3 SER A 3 8.236 -2.558 -1.922 1.00 23.13 H new ATOM 0 HG SER A 3 7.055 -3.755 -0.324 1.00 44.35 H new ATOM 60 N ARG A 4 10.372 0.423 -1.689 1.00 70.53 N ATOM 61 CA ARG A 4 11.557 0.650 -2.508 1.00 74.21 C ATOM 62 C ARG A 4 12.106 2.057 -2.290 1.00 63.54 C ATOM 63 O ARG A 4 12.512 2.730 -3.238 1.00 11.12 O ATOM 64 CB ARG A 4 11.227 0.443 -3.988 1.00 25.34 C ATOM 65 CG ARG A 4 12.453 0.216 -4.858 1.00 74.41 C ATOM 66 CD ARG A 4 12.323 -1.057 -5.681 1.00 3.22 C ATOM 67 NE ARG A 4 13.217 -1.055 -6.836 1.00 25.25 N ATOM 68 CZ ARG A 4 14.535 -1.194 -6.745 1.00 4.24 C ATOM 69 NH1 ARG A 4 15.109 -1.345 -5.559 1.00 3.30 N ATOM 70 NH2 ARG A 4 15.282 -1.182 -7.841 1.00 62.14 N ATOM 0 H ARG A 4 9.963 1.270 -1.294 1.00 70.53 H new ATOM 0 HA ARG A 4 12.319 -0.070 -2.209 1.00 74.21 H new ATOM 0 HB2 ARG A 4 10.558 -0.412 -4.087 1.00 25.34 H new ATOM 0 HB3 ARG A 4 10.686 1.315 -4.357 1.00 25.34 H new ATOM 0 HG2 ARG A 4 12.592 1.068 -5.523 1.00 74.41 H new ATOM 0 HG3 ARG A 4 13.341 0.155 -4.229 1.00 74.41 H new ATOM 0 HD2 ARG A 4 12.545 -1.919 -5.052 1.00 3.22 H new ATOM 0 HD3 ARG A 4 11.293 -1.166 -6.020 1.00 3.22 H new ATOM 0 HE ARG A 4 12.807 -0.941 -7.763 1.00 25.25 H new ATOM 0 HH11 ARG A 4 14.538 -1.355 -4.714 1.00 3.30 H new ATOM 0 HH12 ARG A 4 16.121 -1.452 -5.492 1.00 3.30 H new ATOM 0 HH21 ARG A 4 14.845 -1.066 -8.755 1.00 62.14 H new ATOM 0 HH22 ARG A 4 16.294 -1.289 -7.770 1.00 62.14 H new ATOM 84 N LYS A 5 12.116 2.495 -1.036 1.00 23.40 N ATOM 85 CA LYS A 5 12.616 3.820 -0.692 1.00 43.30 C ATOM 86 C LYS A 5 12.869 3.934 0.808 1.00 43.21 C ATOM 87 O LYS A 5 13.876 4.497 1.236 1.00 53.41 O ATOM 88 CB LYS A 5 11.620 4.894 -1.135 1.00 2.41 C ATOM 89 CG LYS A 5 12.054 6.307 -0.786 1.00 2.50 C ATOM 90 CD LYS A 5 13.228 6.757 -1.640 1.00 53.30 C ATOM 91 CE LYS A 5 14.339 7.355 -0.790 1.00 72.33 C ATOM 92 NZ LYS A 5 14.142 8.813 -0.565 1.00 53.51 N ATOM 0 H LYS A 5 11.783 1.951 -0.240 1.00 23.40 H new ATOM 0 HA LYS A 5 13.561 3.971 -1.214 1.00 43.30 H new ATOM 0 HB2 LYS A 5 11.477 4.823 -2.213 1.00 2.41 H new ATOM 0 HB3 LYS A 5 10.654 4.695 -0.672 1.00 2.41 H new ATOM 0 HG2 LYS A 5 11.217 6.991 -0.927 1.00 2.50 H new ATOM 0 HG3 LYS A 5 12.330 6.354 0.267 1.00 2.50 H new ATOM 0 HD2 LYS A 5 13.616 5.908 -2.203 1.00 53.30 H new ATOM 0 HD3 LYS A 5 12.888 7.494 -2.368 1.00 53.30 H new ATOM 0 HE2 LYS A 5 14.378 6.841 0.171 1.00 72.33 H new ATOM 0 HE3 LYS A 5 15.299 7.190 -1.279 1.00 72.33 H new ATOM 0 HZ1 LYS A 5 14.920 9.182 0.018 1.00 53.51 H new ATOM 0 HZ2 LYS A 5 14.131 9.307 -1.480 1.00 53.51 H new ATOM 0 HZ3 LYS A 5 13.238 8.970 -0.076 1.00 53.51 H new ATOM 106 N ASN A 6 11.950 3.394 1.601 1.00 14.32 N ATOM 107 CA ASN A 6 12.074 3.435 3.054 1.00 61.13 C ATOM 108 C ASN A 6 13.366 2.763 3.508 1.00 62.52 C ATOM 109 O ASN A 6 13.955 3.144 4.519 1.00 75.41 O ATOM 110 CB ASN A 6 10.873 2.751 3.709 1.00 75.33 C ATOM 111 CG ASN A 6 11.066 2.544 5.198 1.00 23.25 C ATOM 112 OD1 ASN A 6 11.756 1.617 5.623 1.00 31.32 O ATOM 113 ND2 ASN A 6 10.456 3.409 6.000 1.00 3.21 N ATOM 0 H ASN A 6 11.111 2.923 1.262 1.00 14.32 H new ATOM 0 HA ASN A 6 12.101 4.480 3.362 1.00 61.13 H new ATOM 0 HB2 ASN A 6 9.980 3.353 3.542 1.00 75.33 H new ATOM 0 HB3 ASN A 6 10.702 1.787 3.230 1.00 75.33 H new ATOM 0 HD21 ASN A 6 10.550 3.320 7.012 1.00 3.21 H new ATOM 0 HD22 ASN A 6 9.894 4.162 5.604 1.00 3.21 H new ATOM 120 N GLY A 7 13.803 1.759 2.752 1.00 55.41 N ATOM 121 CA GLY A 7 15.022 1.050 3.092 1.00 0.12 C ATOM 122 C GLY A 7 14.914 0.312 4.412 1.00 45.02 C ATOM 123 O GLY A 7 15.185 0.879 5.471 1.00 34.31 O ATOM 0 H GLY A 7 13.334 1.425 1.910 1.00 55.41 H new ATOM 0 HA2 GLY A 7 15.258 0.339 2.300 1.00 0.12 H new ATOM 0 HA3 GLY A 7 15.849 1.758 3.142 1.00 0.12 H new ATOM 127 N ILE A 8 14.518 -0.954 4.349 1.00 73.52 N ATOM 128 CA ILE A 8 14.375 -1.770 5.548 1.00 34.23 C ATOM 129 C ILE A 8 15.710 -1.930 6.267 1.00 60.01 C ATOM 130 O ILE A 8 15.825 -1.642 7.457 1.00 34.05 O ATOM 131 CB ILE A 8 13.813 -3.165 5.217 1.00 73.34 C ATOM 132 CG1 ILE A 8 12.564 -3.041 4.340 1.00 25.25 C ATOM 133 CG2 ILE A 8 13.495 -3.926 6.495 1.00 25.23 C ATOM 134 CD1 ILE A 8 12.810 -3.383 2.888 1.00 73.35 C ATOM 0 H ILE A 8 14.290 -1.437 3.480 1.00 73.52 H new ATOM 0 HA ILE A 8 13.673 -1.250 6.200 1.00 34.23 H new ATOM 0 HB ILE A 8 14.569 -3.723 4.664 1.00 73.34 H new ATOM 0 HG12 ILE A 8 11.787 -3.697 4.733 1.00 25.25 H new ATOM 0 HG13 ILE A 8 12.184 -2.022 4.406 1.00 25.25 H new ATOM 0 HG21 ILE A 8 13.099 -4.910 6.244 1.00 25.23 H new ATOM 0 HG22 ILE A 8 14.404 -4.041 7.086 1.00 25.23 H new ATOM 0 HG23 ILE A 8 12.754 -3.373 7.073 1.00 25.23 H new ATOM 0 HD11 ILE A 8 11.882 -3.273 2.326 1.00 73.35 H new ATOM 0 HD12 ILE A 8 13.564 -2.711 2.478 1.00 73.35 H new ATOM 0 HD13 ILE A 8 13.161 -4.412 2.811 1.00 73.35 H new ATOM 146 N GLY A 9 16.719 -2.390 5.534 1.00 63.14 N ATOM 147 CA GLY A 9 18.035 -2.579 6.117 1.00 14.42 C ATOM 148 C GLY A 9 19.149 -2.123 5.196 1.00 75.14 C ATOM 149 O GLY A 9 20.297 -2.540 5.345 1.00 22.51 O ATOM 0 H GLY A 9 16.649 -2.635 4.546 1.00 63.14 H new ATOM 0 HA2 GLY A 9 18.096 -2.028 7.056 1.00 14.42 H new ATOM 0 HA3 GLY A 9 18.175 -3.633 6.357 1.00 14.42 H new ATOM 153 N TYR A 10 18.809 -1.266 4.239 1.00 23.20 N ATOM 154 CA TYR A 10 19.789 -0.757 3.287 1.00 51.14 C ATOM 155 C TYR A 10 20.672 0.307 3.930 1.00 5.24 C ATOM 156 O TYR A 10 21.889 0.147 4.023 1.00 20.44 O ATOM 157 CB TYR A 10 19.084 -0.176 2.059 1.00 21.25 C ATOM 158 CG TYR A 10 18.577 -1.228 1.098 1.00 1.34 C ATOM 159 CD1 TYR A 10 17.507 -2.047 1.435 1.00 31.13 C ATOM 160 CD2 TYR A 10 19.168 -1.401 -0.147 1.00 50.13 C ATOM 161 CE1 TYR A 10 17.041 -3.009 0.561 1.00 61.44 C ATOM 162 CE2 TYR A 10 18.708 -2.360 -1.029 1.00 52.30 C ATOM 163 CZ TYR A 10 17.645 -3.162 -0.670 1.00 54.23 C ATOM 164 OH TYR A 10 17.183 -4.118 -1.545 1.00 74.31 O ATOM 0 H TYR A 10 17.863 -0.910 4.102 1.00 23.20 H new ATOM 0 HA TYR A 10 20.421 -1.589 2.976 1.00 51.14 H new ATOM 0 HB2 TYR A 10 18.246 0.438 2.388 1.00 21.25 H new ATOM 0 HB3 TYR A 10 19.774 0.483 1.532 1.00 21.25 H new ATOM 0 HD1 TYR A 10 17.031 -1.929 2.397 1.00 31.13 H new ATOM 0 HD2 TYR A 10 20.001 -0.775 -0.431 1.00 50.13 H new ATOM 0 HE1 TYR A 10 16.208 -3.638 0.839 1.00 61.44 H new ATOM 0 HE2 TYR A 10 19.178 -2.481 -1.994 1.00 52.30 H new ATOM 0 HH TYR A 10 17.716 -4.094 -2.367 1.00 74.31 H new ATOM 174 N ALA A 11 20.050 1.394 4.374 1.00 2.51 N ATOM 175 CA ALA A 11 20.778 2.485 5.012 1.00 70.42 C ATOM 176 C ALA A 11 21.484 2.007 6.276 1.00 5.31 C ATOM 177 O ALA A 11 22.661 2.301 6.489 1.00 0.44 O ATOM 178 CB ALA A 11 19.833 3.633 5.334 1.00 31.54 C ATOM 0 H ALA A 11 19.043 1.543 4.304 1.00 2.51 H new ATOM 0 HA ALA A 11 21.537 2.840 4.315 1.00 70.42 H new ATOM 0 HB1 ALA A 11 20.390 4.440 5.810 1.00 31.54 H new ATOM 0 HB2 ALA A 11 19.378 3.999 4.413 1.00 31.54 H new ATOM 0 HB3 ALA A 11 19.053 3.283 6.010 1.00 31.54 H new ATOM 184 N ILE A 12 20.759 1.271 7.111 1.00 25.32 N ATOM 185 CA ILE A 12 21.318 0.753 8.354 1.00 31.00 C ATOM 186 C ILE A 12 22.495 -0.178 8.082 1.00 1.52 C ATOM 187 O ILE A 12 23.558 -0.044 8.686 1.00 2.45 O ATOM 188 CB ILE A 12 20.258 -0.005 9.175 1.00 51.12 C ATOM 189 CG1 ILE A 12 18.973 0.820 9.275 1.00 3.23 C ATOM 190 CG2 ILE A 12 20.794 -0.331 10.561 1.00 44.33 C ATOM 191 CD1 ILE A 12 17.811 0.225 8.511 1.00 24.23 C ATOM 0 H ILE A 12 19.784 1.020 6.950 1.00 25.32 H new ATOM 0 HA ILE A 12 21.663 1.613 8.927 1.00 31.00 H new ATOM 0 HB ILE A 12 20.028 -0.941 8.667 1.00 51.12 H new ATOM 0 HG12 ILE A 12 18.695 0.918 10.324 1.00 3.23 H new ATOM 0 HG13 ILE A 12 19.166 1.825 8.901 1.00 3.23 H new ATOM 0 HG21 ILE A 12 20.033 -0.867 11.129 1.00 44.33 H new ATOM 0 HG22 ILE A 12 21.684 -0.954 10.470 1.00 44.33 H new ATOM 0 HG23 ILE A 12 21.050 0.593 11.079 1.00 44.33 H new ATOM 0 HD11 ILE A 12 16.935 0.863 8.627 1.00 24.23 H new ATOM 0 HD12 ILE A 12 18.069 0.152 7.455 1.00 24.23 H new ATOM 0 HD13 ILE A 12 17.591 -0.769 8.900 1.00 24.23 H new ATOM 203 N GLY A 13 22.298 -1.121 7.166 1.00 14.02 N ATOM 204 CA GLY A 13 23.352 -2.059 6.829 1.00 71.35 C ATOM 205 C GLY A 13 24.532 -1.387 6.156 1.00 64.43 C ATOM 206 O GLY A 13 25.671 -1.836 6.292 1.00 41.33 O ATOM 0 H GLY A 13 21.427 -1.252 6.651 1.00 14.02 H new ATOM 0 HA2 GLY A 13 23.692 -2.560 7.735 1.00 71.35 H new ATOM 0 HA3 GLY A 13 22.952 -2.829 6.170 1.00 71.35 H new ATOM 210 N TYR A 14 24.261 -0.311 5.427 1.00 45.33 N ATOM 211 CA TYR A 14 25.310 0.422 4.726 1.00 32.15 C ATOM 212 C TYR A 14 26.410 0.854 5.691 1.00 20.21 C ATOM 213 O TYR A 14 27.591 0.596 5.459 1.00 13.01 O ATOM 214 CB TYR A 14 24.723 1.647 4.023 1.00 33.14 C ATOM 215 CG TYR A 14 25.612 2.205 2.935 1.00 31.41 C ATOM 216 CD1 TYR A 14 26.634 3.097 3.235 1.00 73.14 C ATOM 217 CD2 TYR A 14 25.431 1.838 1.607 1.00 14.11 C ATOM 218 CE1 TYR A 14 27.448 3.609 2.243 1.00 11.53 C ATOM 219 CE2 TYR A 14 26.241 2.344 0.609 1.00 11.53 C ATOM 220 CZ TYR A 14 27.248 3.230 0.932 1.00 13.14 C ATOM 221 OH TYR A 14 28.058 3.737 -0.058 1.00 14.31 O ATOM 0 H TYR A 14 23.324 0.074 5.305 1.00 45.33 H new ATOM 0 HA TYR A 14 25.746 -0.242 3.980 1.00 32.15 H new ATOM 0 HB2 TYR A 14 23.758 1.380 3.591 1.00 33.14 H new ATOM 0 HB3 TYR A 14 24.536 2.425 4.763 1.00 33.14 H new ATOM 0 HD1 TYR A 14 26.795 3.395 4.261 1.00 73.14 H new ATOM 0 HD2 TYR A 14 24.643 1.145 1.351 1.00 14.11 H new ATOM 0 HE1 TYR A 14 28.237 4.303 2.493 1.00 11.53 H new ATOM 0 HE2 TYR A 14 26.087 2.048 -0.418 1.00 11.53 H new ATOM 0 HH TYR A 14 27.785 3.369 -0.924 1.00 14.31 H new ATOM 231 N ALA A 15 26.013 1.512 6.775 1.00 54.41 N ATOM 232 CA ALA A 15 26.963 1.978 7.777 1.00 50.40 C ATOM 233 C ALA A 15 27.567 0.809 8.546 1.00 23.43 C ATOM 234 O ALA A 15 28.776 0.762 8.777 1.00 52.23 O ATOM 235 CB ALA A 15 26.287 2.949 8.734 1.00 43.30 C ATOM 0 H ALA A 15 25.039 1.734 6.982 1.00 54.41 H new ATOM 0 HA ALA A 15 27.772 2.496 7.262 1.00 50.40 H new ATOM 0 HB1 ALA A 15 27.008 3.289 9.477 1.00 43.30 H new ATOM 0 HB2 ALA A 15 25.909 3.806 8.176 1.00 43.30 H new ATOM 0 HB3 ALA A 15 25.458 2.449 9.235 1.00 43.30 H new ATOM 241 N PHE A 16 26.719 -0.135 8.942 1.00 10.41 N ATOM 242 CA PHE A 16 27.170 -1.304 9.688 1.00 74.15 C ATOM 243 C PHE A 16 28.324 -1.996 8.968 1.00 2.35 C ATOM 244 O PHE A 16 29.390 -2.208 9.544 1.00 4.02 O ATOM 245 CB PHE A 16 26.014 -2.287 9.883 1.00 75.31 C ATOM 246 CG PHE A 16 25.498 -2.334 11.293 1.00 51.31 C ATOM 247 CD1 PHE A 16 26.342 -2.656 12.343 1.00 21.40 C ATOM 248 CD2 PHE A 16 24.169 -2.055 11.568 1.00 72.11 C ATOM 249 CE1 PHE A 16 25.871 -2.700 13.642 1.00 51.32 C ATOM 250 CE2 PHE A 16 23.692 -2.096 12.865 1.00 61.45 C ATOM 251 CZ PHE A 16 24.544 -2.420 13.903 1.00 72.34 C ATOM 0 H PHE A 16 25.716 -0.113 8.759 1.00 10.41 H new ATOM 0 HA PHE A 16 27.522 -0.969 10.664 1.00 74.15 H new ATOM 0 HB2 PHE A 16 25.198 -2.013 9.215 1.00 75.31 H new ATOM 0 HB3 PHE A 16 26.343 -3.285 9.592 1.00 75.31 H new ATOM 0 HD1 PHE A 16 27.381 -2.875 12.144 1.00 21.40 H new ATOM 0 HD2 PHE A 16 23.498 -1.803 10.760 1.00 72.11 H new ATOM 0 HE1 PHE A 16 26.540 -2.953 14.451 1.00 51.32 H new ATOM 0 HE2 PHE A 16 22.654 -1.875 13.066 1.00 61.45 H new ATOM 0 HZ PHE A 16 24.173 -2.454 14.917 1.00 72.34 H new ATOM 261 N GLY A 17 28.102 -2.346 7.705 1.00 42.50 N ATOM 262 CA GLY A 17 29.132 -3.010 6.927 1.00 33.04 C ATOM 263 C GLY A 17 30.433 -2.233 6.905 1.00 62.32 C ATOM 264 O GLY A 17 31.513 -2.820 6.844 1.00 61.31 O ATOM 0 H GLY A 17 27.227 -2.182 7.206 1.00 42.50 H new ATOM 0 HA2 GLY A 17 29.312 -4.002 7.340 1.00 33.04 H new ATOM 0 HA3 GLY A 17 28.778 -3.149 5.905 1.00 33.04 H new ATOM 268 N ALA A 18 30.331 -0.909 6.952 1.00 21.13 N ATOM 269 CA ALA A 18 31.509 -0.051 6.937 1.00 23.02 C ATOM 270 C ALA A 18 32.217 -0.067 8.288 1.00 41.32 C ATOM 271 O ALA A 18 33.444 -0.138 8.356 1.00 22.32 O ATOM 272 CB ALA A 18 31.122 1.371 6.559 1.00 71.24 C ATOM 0 H ALA A 18 29.444 -0.407 7.001 1.00 21.13 H new ATOM 0 HA ALA A 18 32.200 -0.439 6.189 1.00 23.02 H new ATOM 0 HB1 ALA A 18 32.012 2.001 6.552 1.00 71.24 H new ATOM 0 HB2 ALA A 18 30.668 1.373 5.568 1.00 71.24 H new ATOM 0 HB3 ALA A 18 30.409 1.759 7.286 1.00 71.24 H new ATOM 278 N VAL A 19 31.436 0.002 9.361 1.00 32.41 N ATOM 279 CA VAL A 19 31.988 -0.005 10.710 1.00 21.25 C ATOM 280 C VAL A 19 32.908 -1.203 10.922 1.00 53.41 C ATOM 281 O VAL A 19 33.873 -1.129 11.682 1.00 73.32 O ATOM 282 CB VAL A 19 30.873 -0.034 11.773 1.00 4.10 C ATOM 283 CG1 VAL A 19 31.467 -0.173 13.166 1.00 2.25 C ATOM 284 CG2 VAL A 19 30.011 1.215 11.674 1.00 42.40 C ATOM 0 H VAL A 19 30.419 0.063 9.322 1.00 32.41 H new ATOM 0 HA VAL A 19 32.562 0.915 10.821 1.00 21.25 H new ATOM 0 HB VAL A 19 30.239 -0.901 11.587 1.00 4.10 H new ATOM 0 HG11 VAL A 19 30.665 -0.192 13.903 1.00 2.25 H new ATOM 0 HG12 VAL A 19 32.038 -1.100 13.227 1.00 2.25 H new ATOM 0 HG13 VAL A 19 32.125 0.672 13.367 1.00 2.25 H new ATOM 0 HG21 VAL A 19 29.229 1.178 12.432 1.00 42.40 H new ATOM 0 HG22 VAL A 19 30.630 2.098 11.834 1.00 42.40 H new ATOM 0 HG23 VAL A 19 29.556 1.266 10.685 1.00 42.40 H new ATOM 294 N GLU A 20 32.601 -2.304 10.244 1.00 64.23 N ATOM 295 CA GLU A 20 33.401 -3.518 10.358 1.00 22.02 C ATOM 296 C GLU A 20 34.708 -3.384 9.582 1.00 50.23 C ATOM 297 O GLU A 20 35.790 -3.605 10.125 1.00 65.55 O ATOM 298 CB GLU A 20 32.613 -4.725 9.846 1.00 34.22 C ATOM 299 CG GLU A 20 31.130 -4.668 10.175 1.00 3.12 C ATOM 300 CD GLU A 20 30.518 -6.044 10.349 1.00 32.04 C ATOM 301 OE1 GLU A 20 30.915 -6.969 9.610 1.00 10.24 O ATOM 302 OE2 GLU A 20 29.641 -6.196 11.226 1.00 51.33 O ATOM 0 H GLU A 20 31.805 -2.381 9.611 1.00 64.23 H new ATOM 0 HA GLU A 20 33.638 -3.668 11.411 1.00 22.02 H new ATOM 0 HB2 GLU A 20 32.734 -4.795 8.765 1.00 34.22 H new ATOM 0 HB3 GLU A 20 33.037 -5.633 10.274 1.00 34.22 H new ATOM 0 HG2 GLU A 20 30.986 -4.092 11.089 1.00 3.12 H new ATOM 0 HG3 GLU A 20 30.605 -4.139 9.379 1.00 3.12 H new ATOM 309 N ARG A 21 34.598 -3.020 8.308 1.00 31.02 N ATOM 310 CA ARG A 21 35.770 -2.858 7.456 1.00 54.11 C ATOM 311 C ARG A 21 36.732 -1.830 8.044 1.00 31.23 C ATOM 312 O ARG A 21 37.942 -1.908 7.836 1.00 42.12 O ATOM 313 CB ARG A 21 35.348 -2.431 6.049 1.00 50.32 C ATOM 314 CG ARG A 21 35.313 -3.575 5.049 1.00 21.45 C ATOM 315 CD ARG A 21 36.119 -3.250 3.802 1.00 60.24 C ATOM 316 NE ARG A 21 37.556 -3.375 4.030 1.00 20.20 N ATOM 317 CZ ARG A 21 38.184 -4.541 4.139 1.00 42.41 C ATOM 318 NH1 ARG A 21 37.505 -5.675 4.040 1.00 23.21 N ATOM 319 NH2 ARG A 21 39.494 -4.573 4.346 1.00 4.44 N ATOM 0 H ARG A 21 33.710 -2.832 7.844 1.00 31.02 H new ATOM 0 HA ARG A 21 36.282 -3.818 7.399 1.00 54.11 H new ATOM 0 HB2 ARG A 21 34.360 -1.973 6.099 1.00 50.32 H new ATOM 0 HB3 ARG A 21 36.036 -1.666 5.689 1.00 50.32 H new ATOM 0 HG2 ARG A 21 35.708 -4.478 5.514 1.00 21.45 H new ATOM 0 HG3 ARG A 21 34.280 -3.785 4.771 1.00 21.45 H new ATOM 0 HD2 ARG A 21 35.821 -3.918 2.994 1.00 60.24 H new ATOM 0 HD3 ARG A 21 35.891 -2.235 3.477 1.00 60.24 H new ATOM 0 HE ARG A 21 38.108 -2.521 4.110 1.00 20.20 H new ATOM 0 HH11 ARG A 21 36.498 -5.654 3.880 1.00 23.21 H new ATOM 0 HH12 ARG A 21 37.990 -6.569 4.124 1.00 23.21 H new ATOM 0 HH21 ARG A 21 40.020 -3.702 4.422 1.00 4.44 H new ATOM 0 HH22 ARG A 21 39.975 -5.468 4.430 1.00 4.44 H new ATOM 333 N ALA A 22 36.185 -0.868 8.780 1.00 54.14 N ATOM 334 CA ALA A 22 36.994 0.174 9.399 1.00 0.11 C ATOM 335 C ALA A 22 38.027 -0.424 10.348 1.00 33.41 C ATOM 336 O ALA A 22 39.212 -0.102 10.275 1.00 5.41 O ATOM 337 CB ALA A 22 36.105 1.163 10.139 1.00 43.03 C ATOM 0 H ALA A 22 35.184 -0.789 8.962 1.00 54.14 H new ATOM 0 HA ALA A 22 37.528 0.702 8.609 1.00 0.11 H new ATOM 0 HB1 ALA A 22 36.723 1.936 10.596 1.00 43.03 H new ATOM 0 HB2 ALA A 22 35.409 1.623 9.437 1.00 43.03 H new ATOM 0 HB3 ALA A 22 35.545 0.640 10.914 1.00 43.03 H new ATOM 343 N VAL A 23 37.569 -1.298 11.239 1.00 13.13 N ATOM 344 CA VAL A 23 38.453 -1.942 12.203 1.00 62.01 C ATOM 345 C VAL A 23 39.182 -3.125 11.575 1.00 50.30 C ATOM 346 O VAL A 23 40.284 -3.482 11.993 1.00 20.22 O ATOM 347 CB VAL A 23 37.676 -2.430 13.440 1.00 75.24 C ATOM 348 CG1 VAL A 23 38.620 -2.652 14.611 1.00 70.50 C ATOM 349 CG2 VAL A 23 36.582 -1.438 13.806 1.00 30.45 C ATOM 0 H VAL A 23 36.590 -1.576 11.313 1.00 13.13 H new ATOM 0 HA VAL A 23 39.181 -1.193 12.514 1.00 62.01 H new ATOM 0 HB VAL A 23 37.205 -3.383 13.200 1.00 75.24 H new ATOM 0 HG11 VAL A 23 38.053 -2.997 15.476 1.00 70.50 H new ATOM 0 HG12 VAL A 23 39.363 -3.403 14.342 1.00 70.50 H new ATOM 0 HG13 VAL A 23 39.122 -1.716 14.856 1.00 70.50 H new ATOM 0 HG21 VAL A 23 36.043 -1.798 14.682 1.00 30.45 H new ATOM 0 HG22 VAL A 23 37.029 -0.469 14.028 1.00 30.45 H new ATOM 0 HG23 VAL A 23 35.890 -1.335 12.970 1.00 30.45 H new ATOM 359 N LEU A 24 38.560 -3.729 10.568 1.00 4.52 N ATOM 360 CA LEU A 24 39.150 -4.872 9.881 1.00 70.15 C ATOM 361 C LEU A 24 40.528 -4.524 9.327 1.00 1.45 C ATOM 362 O LEU A 24 41.403 -5.382 9.227 1.00 61.54 O ATOM 363 CB LEU A 24 38.235 -5.337 8.746 1.00 23.10 C ATOM 364 CG LEU A 24 38.082 -6.850 8.584 1.00 4.14 C ATOM 365 CD1 LEU A 24 36.750 -7.315 9.152 1.00 64.44 C ATOM 366 CD2 LEU A 24 38.208 -7.245 7.120 1.00 21.23 C ATOM 0 H LEU A 24 37.648 -3.446 10.210 1.00 4.52 H new ATOM 0 HA LEU A 24 39.263 -5.680 10.604 1.00 70.15 H new ATOM 0 HB2 LEU A 24 37.246 -4.907 8.904 1.00 23.10 H new ATOM 0 HB3 LEU A 24 38.614 -4.928 7.810 1.00 23.10 H new ATOM 0 HG LEU A 24 38.881 -7.339 9.141 1.00 4.14 H new ATOM 0 HD11 LEU A 24 36.658 -8.394 9.028 1.00 64.44 H new ATOM 0 HD12 LEU A 24 36.700 -7.066 10.212 1.00 64.44 H new ATOM 0 HD13 LEU A 24 35.936 -6.819 8.624 1.00 64.44 H new ATOM 0 HD21 LEU A 24 38.097 -8.325 7.024 1.00 21.23 H new ATOM 0 HD22 LEU A 24 37.431 -6.747 6.541 1.00 21.23 H new ATOM 0 HD23 LEU A 24 39.187 -6.946 6.746 1.00 21.23 H new ATOM 378 N GLY A 25 40.715 -3.256 8.972 1.00 14.12 N ATOM 379 CA GLY A 25 41.989 -2.816 8.436 1.00 42.50 C ATOM 380 C GLY A 25 42.497 -1.555 9.108 1.00 33.21 C ATOM 381 O GLY A 25 42.581 -0.500 8.481 1.00 1.04 O ATOM 0 H GLY A 25 40.006 -2.526 9.046 1.00 14.12 H new ATOM 0 HA2 GLY A 25 42.725 -3.611 8.558 1.00 42.50 H new ATOM 0 HA3 GLY A 25 41.887 -2.638 7.366 1.00 42.50 H new ATOM 385 N GLY A 26 42.834 -1.664 10.390 1.00 64.45 N ATOM 386 CA GLY A 26 43.330 -0.517 11.126 1.00 1.35 C ATOM 387 C GLY A 26 42.232 0.207 11.879 1.00 14.44 C ATOM 388 O GLY A 26 41.805 -0.235 12.946 1.00 4.11 O ATOM 0 H GLY A 26 42.772 -2.526 10.931 1.00 64.45 H new ATOM 0 HA2 GLY A 26 44.095 -0.844 11.830 1.00 1.35 H new ATOM 0 HA3 GLY A 26 43.809 0.175 10.434 1.00 1.35 H new ATOM 392 N SER A 27 41.773 1.325 11.324 1.00 21.33 N ATOM 393 CA SER A 27 40.721 2.115 11.953 1.00 23.12 C ATOM 394 C SER A 27 40.379 3.336 11.106 1.00 52.35 C ATOM 395 O SER A 27 39.225 3.762 11.048 1.00 71.42 O ATOM 396 CB SER A 27 41.154 2.556 13.353 1.00 54.32 C ATOM 397 OG SER A 27 40.475 1.817 14.353 1.00 32.12 O ATOM 0 H SER A 27 42.113 1.704 10.440 1.00 21.33 H new ATOM 0 HA SER A 27 39.831 1.491 12.035 1.00 23.12 H new ATOM 0 HB2 SER A 27 42.230 2.421 13.464 1.00 54.32 H new ATOM 0 HB3 SER A 27 40.952 3.619 13.482 1.00 54.32 H new ATOM 0 HG SER A 27 40.697 0.867 14.265 1.00 32.12 H new ATOM 403 N ARG A 28 41.390 3.896 10.449 1.00 21.43 N ATOM 404 CA ARG A 28 41.198 5.069 9.605 1.00 33.25 C ATOM 405 C ARG A 28 40.633 6.233 10.414 1.00 42.31 C ATOM 406 O ARG A 28 39.418 6.402 10.513 1.00 33.30 O ATOM 407 CB ARG A 28 40.260 4.739 8.443 1.00 74.10 C ATOM 408 CG ARG A 28 40.982 4.265 7.193 1.00 63.32 C ATOM 409 CD ARG A 28 40.066 4.281 5.979 1.00 11.24 C ATOM 410 NE ARG A 28 39.219 3.093 5.917 1.00 62.02 N ATOM 411 CZ ARG A 28 39.675 1.880 5.624 1.00 3.13 C ATOM 412 NH1 ARG A 28 40.963 1.696 5.369 1.00 4.34 N ATOM 413 NH2 ARG A 28 38.842 0.848 5.587 1.00 63.11 N ATOM 0 H ARG A 28 42.351 3.556 10.485 1.00 21.43 H new ATOM 0 HA ARG A 28 42.169 5.363 9.207 1.00 33.25 H new ATOM 0 HB2 ARG A 28 39.558 3.968 8.761 1.00 74.10 H new ATOM 0 HB3 ARG A 28 39.672 5.624 8.199 1.00 74.10 H new ATOM 0 HG2 ARG A 28 41.846 4.903 7.007 1.00 63.32 H new ATOM 0 HG3 ARG A 28 41.360 3.255 7.351 1.00 63.32 H new ATOM 0 HD2 ARG A 28 39.439 5.172 6.010 1.00 11.24 H new ATOM 0 HD3 ARG A 28 40.667 4.345 5.072 1.00 11.24 H new ATOM 0 HE ARG A 28 38.223 3.200 6.109 1.00 62.02 H new ATOM 0 HH11 ARG A 28 41.607 2.487 5.398 1.00 4.34 H new ATOM 0 HH12 ARG A 28 41.310 0.764 5.144 1.00 4.34 H new ATOM 0 HH21 ARG A 28 37.851 0.986 5.784 1.00 63.11 H new ATOM 0 HH22 ARG A 28 39.193 -0.083 5.362 1.00 63.11 H new ATOM 427 N ASP A 29 41.524 7.033 10.990 1.00 54.31 N ATOM 428 CA ASP A 29 41.115 8.182 11.789 1.00 12.44 C ATOM 429 C ASP A 29 42.331 8.926 12.333 1.00 14.31 C ATOM 430 O ASP A 29 43.251 8.317 12.879 1.00 51.12 O ATOM 431 CB ASP A 29 40.217 7.734 12.944 1.00 43.11 C ATOM 432 CG ASP A 29 38.947 8.555 13.042 1.00 53.21 C ATOM 433 OD1 ASP A 29 38.284 8.749 12.002 1.00 61.35 O ATOM 434 OD2 ASP A 29 38.615 9.005 14.159 1.00 3.10 O ATOM 0 H ASP A 29 42.534 6.907 10.918 1.00 54.31 H new ATOM 0 HA ASP A 29 40.554 8.860 11.145 1.00 12.44 H new ATOM 0 HB2 ASP A 29 39.958 6.683 12.812 1.00 43.11 H new ATOM 0 HB3 ASP A 29 40.769 7.811 13.881 1.00 43.11 H new ATOM 439 N TYR A 30 42.328 10.246 12.179 1.00 33.34 N ATOM 440 CA TYR A 30 43.432 11.073 12.652 1.00 72.43 C ATOM 441 C TYR A 30 43.020 12.540 12.727 1.00 22.21 C ATOM 442 O TYR A 30 43.565 13.386 12.019 1.00 31.24 O ATOM 443 CB TYR A 30 44.643 10.918 11.730 1.00 31.12 C ATOM 444 CG TYR A 30 44.288 10.909 10.260 1.00 3.24 C ATOM 445 CD1 TYR A 30 43.904 9.735 9.625 1.00 63.11 C ATOM 446 CD2 TYR A 30 44.336 12.076 9.507 1.00 3.04 C ATOM 447 CE1 TYR A 30 43.580 9.722 8.282 1.00 3.41 C ATOM 448 CE2 TYR A 30 44.012 12.073 8.164 1.00 5.23 C ATOM 449 CZ TYR A 30 43.636 10.894 7.556 1.00 34.12 C ATOM 450 OH TYR A 30 43.312 10.886 6.219 1.00 62.13 O ATOM 0 H TYR A 30 41.574 10.766 11.730 1.00 33.34 H new ATOM 0 HA TYR A 30 43.701 10.738 13.654 1.00 72.43 H new ATOM 0 HB2 TYR A 30 45.341 11.733 11.921 1.00 31.12 H new ATOM 0 HB3 TYR A 30 45.160 9.990 11.976 1.00 31.12 H new ATOM 0 HD1 TYR A 30 43.858 8.816 10.191 1.00 63.11 H new ATOM 0 HD2 TYR A 30 44.632 13.001 9.980 1.00 3.04 H new ATOM 0 HE1 TYR A 30 43.285 8.800 7.803 1.00 3.41 H new ATOM 0 HE2 TYR A 30 44.053 12.989 7.594 1.00 5.23 H new ATOM 0 HH TYR A 30 43.402 11.792 5.855 1.00 62.13 H new ATOM 460 N ASN A 31 42.054 12.833 13.592 1.00 64.22 N ATOM 461 CA ASN A 31 41.568 14.197 13.761 1.00 5.43 C ATOM 462 C ASN A 31 40.469 14.256 14.817 1.00 10.14 C ATOM 463 O ASN A 31 39.292 14.419 14.496 1.00 13.30 O ATOM 464 CB ASN A 31 41.044 14.743 12.432 1.00 75.13 C ATOM 465 CG ASN A 31 40.258 13.707 11.652 1.00 74.34 C ATOM 466 OD1 ASN A 31 40.800 13.285 10.515 1.00 12.34 O flip ATOM 467 ND2 ASN A 31 39.176 13.290 12.066 1.00 11.31 N flip ATOM 0 H ASN A 31 41.593 12.144 14.186 1.00 64.22 H new ATOM 0 HA ASN A 31 42.402 14.814 14.095 1.00 5.43 H new ATOM 0 HB2 ASN A 31 40.410 15.609 12.623 1.00 75.13 H new ATOM 0 HB3 ASN A 31 41.883 15.089 11.828 1.00 75.13 H new ATOM 0 HD21 ASN A 31 38.796 13.642 12.945 1.00 11.31 H new ATOM 0 HD22 ASN A 31 38.659 12.593 11.530 1.00 11.31 H new ATOM 474 N LYS A 32 40.861 14.123 16.080 1.00 62.41 N ATOM 475 CA LYS A 32 39.911 14.162 17.185 1.00 10.11 C ATOM 476 C LYS A 32 39.464 15.593 17.468 1.00 62.14 C ATOM 477 O LYS A 32 38.679 16.169 16.714 1.00 60.41 O ATOM 478 CB LYS A 32 40.535 13.553 18.443 1.00 12.50 C ATOM 479 CG LYS A 32 40.401 12.042 18.518 1.00 1.32 C ATOM 480 CD LYS A 32 40.913 11.502 19.843 1.00 13.52 C ATOM 481 CE LYS A 32 40.642 10.012 19.980 1.00 53.13 C ATOM 482 NZ LYS A 32 39.197 9.729 20.202 1.00 54.23 N ATOM 0 H LYS A 32 41.831 13.987 16.364 1.00 62.41 H new ATOM 0 HA LYS A 32 39.037 13.576 16.901 1.00 10.11 H new ATOM 0 HB2 LYS A 32 41.592 13.818 18.479 1.00 12.50 H new ATOM 0 HB3 LYS A 32 40.066 13.995 19.322 1.00 12.50 H new ATOM 0 HG2 LYS A 32 39.356 11.762 18.389 1.00 1.32 H new ATOM 0 HG3 LYS A 32 40.957 11.585 17.699 1.00 1.32 H new ATOM 0 HD2 LYS A 32 41.984 11.687 19.923 1.00 13.52 H new ATOM 0 HD3 LYS A 32 40.435 12.037 20.664 1.00 13.52 H new ATOM 0 HE2 LYS A 32 40.979 9.497 19.080 1.00 53.13 H new ATOM 0 HE3 LYS A 32 41.222 9.612 20.812 1.00 53.13 H new ATOM 0 HZ1 LYS A 32 39.075 8.728 20.458 1.00 54.23 H new ATOM 0 HZ2 LYS A 32 38.840 10.330 20.972 1.00 54.23 H new ATOM 0 HZ3 LYS A 32 38.666 9.931 19.331 1.00 54.23 H new TER 496 LYS A 32