USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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+ 151:sc= 0.0219 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 154:sc= -0.0322 (180deg=-0.307) USER MOD Single : A 6 ASN : amide:sc= -0.0814 K(o=-0.081,f=-0.77) 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 -47:sc= 0.127 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.0296 X(o=-0.03,f=-0.24) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.549 0.651 -2.817 1.00 11.00 N ATOM 2 CA ARG A 1 -0.927 0.573 -1.507 1.00 3.05 C ATOM 3 C ARG A 1 -1.587 1.562 -0.545 1.00 62.23 C ATOM 4 O ARG A 1 -2.551 2.235 -0.907 1.00 11.32 O ATOM 5 CB ARG A 1 0.571 0.874 -1.589 1.00 63.51 C ATOM 6 CG ARG A 1 1.399 -0.366 -1.245 1.00 15.45 C ATOM 7 CD ARG A 1 1.358 -1.387 -2.383 1.00 74.13 C ATOM 8 NE ARG A 1 2.605 -2.183 -2.395 1.00 4.54 N ATOM 9 CZ ARG A 1 3.815 -1.690 -2.733 1.00 42.31 C ATOM 10 NH1 ARG A 1 3.951 -0.396 -3.092 1.00 24.14 N ATOM 11 NH2 ARG A 1 4.863 -2.492 -2.708 1.00 61.35 N ATOM 0 H1 ARG A 1 -0.854 0.395 -3.547 1.00 11.00 H new ATOM 0 H2 ARG A 1 -2.353 -0.007 -2.859 1.00 11.00 H new ATOM 0 H3 ARG A 1 -1.886 1.621 -2.984 1.00 11.00 H new ATOM 0 HA ARG A 1 -1.062 -0.443 -1.137 1.00 3.05 H new ATOM 0 HB2 ARG A 1 0.822 1.217 -2.593 1.00 63.51 H new ATOM 0 HB3 ARG A 1 0.821 1.684 -0.904 1.00 63.51 H new ATOM 0 HG2 ARG A 1 2.431 -0.075 -1.050 1.00 15.45 H new ATOM 0 HG3 ARG A 1 1.017 -0.820 -0.331 1.00 15.45 H new ATOM 0 HD2 ARG A 1 0.498 -2.045 -2.261 1.00 74.13 H new ATOM 0 HD3 ARG A 1 1.235 -0.875 -3.337 1.00 74.13 H new ATOM 0 HE ARG A 1 2.547 -3.167 -2.131 1.00 4.54 H new ATOM 0 HH11 ARG A 1 3.136 0.217 -3.109 1.00 24.14 H new ATOM 0 HH12 ARG A 1 4.869 -0.031 -3.346 1.00 24.14 H new ATOM 0 HH21 ARG A 1 4.751 -3.469 -2.436 1.00 61.35 H new ATOM 0 HH22 ARG A 1 5.784 -2.135 -2.961 1.00 61.35 H new ATOM 24 N ARG A 2 -1.042 1.620 0.661 1.00 41.43 N ATOM 25 CA ARG A 2 -1.566 2.517 1.677 1.00 63.22 C ATOM 26 C ARG A 2 -2.987 2.104 2.067 1.00 1.13 C ATOM 27 O ARG A 2 -3.958 2.570 1.472 1.00 64.44 O ATOM 28 CB ARG A 2 -1.581 3.963 1.181 1.00 43.10 C ATOM 29 CG ARG A 2 -1.689 4.944 2.351 1.00 31.32 C ATOM 30 CD ARG A 2 -3.017 5.703 2.308 1.00 40.13 C ATOM 31 NE ARG A 2 -2.857 7.037 2.928 1.00 73.30 N ATOM 32 CZ ARG A 2 -2.294 8.096 2.311 1.00 61.02 C ATOM 33 NH1 ARG A 2 -1.831 7.987 1.048 1.00 71.34 N ATOM 34 NH2 ARG A 2 -2.202 9.242 2.961 1.00 73.11 N ATOM 0 H ARG A 2 -0.243 1.060 0.958 1.00 41.43 H new ATOM 0 HA ARG A 2 -0.912 2.451 2.547 1.00 63.22 H new ATOM 0 HB2 ARG A 2 -0.672 4.166 0.614 1.00 43.10 H new ATOM 0 HB3 ARG A 2 -2.420 4.109 0.501 1.00 43.10 H new ATOM 0 HG2 ARG A 2 -1.606 4.403 3.293 1.00 31.32 H new ATOM 0 HG3 ARG A 2 -0.860 5.651 2.315 1.00 31.32 H new ATOM 0 HD2 ARG A 2 -3.351 5.810 1.276 1.00 40.13 H new ATOM 0 HD3 ARG A 2 -3.786 5.138 2.835 1.00 40.13 H new ATOM 0 HE ARG A 2 -3.194 7.164 3.882 1.00 73.30 H new ATOM 0 HH11 ARG A 2 -1.905 7.099 0.552 1.00 71.34 H new ATOM 0 HH12 ARG A 2 -1.407 8.793 0.589 1.00 71.34 H new ATOM 0 HH21 ARG A 2 -2.554 9.317 3.915 1.00 73.11 H new ATOM 0 HH22 ARG A 2 -1.779 10.052 2.509 1.00 73.11 H new ATOM 47 N SER A 3 -3.064 1.235 3.064 1.00 44.33 N ATOM 48 CA SER A 3 -4.350 0.754 3.541 1.00 53.52 C ATOM 49 C SER A 3 -5.006 -0.128 2.476 1.00 64.14 C ATOM 50 O SER A 3 -6.197 -0.425 2.559 1.00 44.14 O ATOM 51 CB SER A 3 -5.272 1.920 3.906 1.00 21.51 C ATOM 52 OG SER A 3 -5.915 1.717 5.162 1.00 64.01 O ATOM 0 H SER A 3 -2.257 0.851 3.555 1.00 44.33 H new ATOM 0 HA SER A 3 -4.182 0.162 4.441 1.00 53.52 H new ATOM 0 HB2 SER A 3 -4.694 2.843 3.939 1.00 21.51 H new ATOM 0 HB3 SER A 3 -6.026 2.044 3.128 1.00 21.51 H new ATOM 0 HG SER A 3 -6.494 2.483 5.361 1.00 64.01 H new ATOM 58 N ARG A 4 -4.200 -0.520 1.501 1.00 13.22 N ATOM 59 CA ARG A 4 -4.687 -1.362 0.420 1.00 4.11 C ATOM 60 C ARG A 4 -4.272 -2.817 0.652 1.00 41.40 C ATOM 61 O ARG A 4 -4.732 -3.716 -0.048 1.00 54.52 O ATOM 62 CB ARG A 4 -4.145 -0.893 -0.931 1.00 61.45 C ATOM 63 CG ARG A 4 -5.236 -0.934 -2.004 1.00 71.32 C ATOM 64 CD ARG A 4 -4.657 -1.342 -3.360 1.00 31.44 C ATOM 65 NE ARG A 4 -5.641 -2.157 -4.106 1.00 64.34 N ATOM 66 CZ ARG A 4 -5.389 -2.747 -5.294 1.00 31.53 C ATOM 67 NH1 ARG A 4 -4.180 -2.616 -5.882 1.00 12.51 N ATOM 68 NH2 ARG A 4 -6.342 -3.453 -5.873 1.00 73.10 N ATOM 0 H ARG A 4 -3.213 -0.271 1.436 1.00 13.22 H new ATOM 0 HA ARG A 4 -5.774 -1.289 0.407 1.00 4.11 H new ATOM 0 HB2 ARG A 4 -3.758 0.122 -0.839 1.00 61.45 H new ATOM 0 HB3 ARG A 4 -3.310 -1.526 -1.232 1.00 61.45 H new ATOM 0 HG2 ARG A 4 -6.014 -1.639 -1.710 1.00 71.32 H new ATOM 0 HG3 ARG A 4 -5.707 0.045 -2.086 1.00 71.32 H new ATOM 0 HD2 ARG A 4 -4.397 -0.454 -3.936 1.00 31.44 H new ATOM 0 HD3 ARG A 4 -3.737 -1.909 -3.216 1.00 31.44 H new ATOM 0 HE ARG A 4 -6.567 -2.281 -3.697 1.00 64.34 H new ATOM 0 HH11 ARG A 4 -3.449 -2.068 -5.428 1.00 12.51 H new ATOM 0 HH12 ARG A 4 -3.998 -3.065 -6.780 1.00 12.51 H new ATOM 0 HH21 ARG A 4 -7.253 -3.546 -5.423 1.00 73.10 H new ATOM 0 HH22 ARG A 4 -6.168 -3.905 -6.771 1.00 73.10 H new ATOM 81 N LYS A 5 -3.406 -3.001 1.639 1.00 31.13 N ATOM 82 CA LYS A 5 -2.923 -4.330 1.971 1.00 25.30 C ATOM 83 C LYS A 5 -4.056 -5.133 2.613 1.00 52.43 C ATOM 84 O LYS A 5 -4.099 -6.357 2.494 1.00 44.23 O ATOM 85 CB LYS A 5 -1.664 -4.242 2.836 1.00 65.21 C ATOM 86 CG LYS A 5 -1.995 -3.703 4.230 1.00 51.12 C ATOM 87 CD LYS A 5 -0.747 -3.672 5.116 1.00 42.22 C ATOM 88 CE LYS A 5 -0.293 -2.233 5.374 1.00 72.30 C ATOM 89 NZ LYS A 5 -1.297 -1.513 6.190 1.00 50.31 N ATOM 0 H LYS A 5 -3.027 -2.252 2.219 1.00 31.13 H new ATOM 0 HA LYS A 5 -2.625 -4.864 1.069 1.00 25.30 H new ATOM 0 HB2 LYS A 5 -1.208 -5.228 2.922 1.00 65.21 H new ATOM 0 HB3 LYS A 5 -0.932 -3.593 2.355 1.00 65.21 H new ATOM 0 HG2 LYS A 5 -2.411 -2.699 4.146 1.00 51.12 H new ATOM 0 HG3 LYS A 5 -2.759 -4.327 4.693 1.00 51.12 H new ATOM 0 HD2 LYS A 5 -0.958 -4.166 6.064 1.00 42.22 H new ATOM 0 HD3 LYS A 5 0.057 -4.231 4.637 1.00 42.22 H new ATOM 0 HE2 LYS A 5 0.668 -2.235 5.887 1.00 72.30 H new ATOM 0 HE3 LYS A 5 -0.147 -1.716 4.426 1.00 72.30 H new ATOM 0 HZ1 LYS A 5 -0.831 -0.747 6.717 1.00 50.31 H new ATOM 0 HZ2 LYS A 5 -2.026 -1.111 5.567 1.00 50.31 H new ATOM 0 HZ3 LYS A 5 -1.740 -2.175 6.859 1.00 50.31 H new ATOM 102 N ASN A 6 -4.945 -4.413 3.281 1.00 23.22 N ATOM 103 CA ASN A 6 -6.075 -5.043 3.941 1.00 41.53 C ATOM 104 C ASN A 6 -6.942 -5.750 2.897 1.00 3.14 C ATOM 105 O ASN A 6 -6.744 -6.931 2.618 1.00 51.33 O ATOM 106 CB ASN A 6 -6.945 -4.006 4.655 1.00 43.31 C ATOM 107 CG ASN A 6 -6.452 -3.765 6.083 1.00 34.01 C ATOM 108 OD1 ASN A 6 -6.101 -4.680 6.809 1.00 44.12 O ATOM 109 ND2 ASN A 6 -6.445 -2.485 6.443 1.00 51.31 N ATOM 0 H ASN A 6 -4.905 -3.399 3.379 1.00 23.22 H new ATOM 0 HA ASN A 6 -5.685 -5.751 4.672 1.00 41.53 H new ATOM 0 HB2 ASN A 6 -6.930 -3.069 4.099 1.00 43.31 H new ATOM 0 HB3 ASN A 6 -7.980 -4.348 4.677 1.00 43.31 H new ATOM 0 HD21 ASN A 6 -6.132 -2.220 7.377 1.00 51.31 H new ATOM 0 HD22 ASN A 6 -6.752 -1.769 5.785 1.00 51.31 H new ATOM 116 N GLY A 7 -7.885 -4.997 2.350 1.00 4.03 N ATOM 117 CA GLY A 7 -8.783 -5.536 1.343 1.00 10.12 C ATOM 118 C GLY A 7 -9.961 -6.264 1.993 1.00 55.24 C ATOM 119 O GLY A 7 -9.769 -7.097 2.878 1.00 35.53 O ATOM 0 H GLY A 7 -8.047 -4.018 2.585 1.00 4.03 H new ATOM 0 HA2 GLY A 7 -9.153 -4.729 0.711 1.00 10.12 H new ATOM 0 HA3 GLY A 7 -8.239 -6.223 0.695 1.00 10.12 H new ATOM 123 N ILE A 8 -11.154 -5.924 1.528 1.00 13.44 N ATOM 124 CA ILE A 8 -12.364 -6.535 2.053 1.00 34.31 C ATOM 125 C ILE A 8 -12.845 -5.740 3.268 1.00 71.33 C ATOM 126 O ILE A 8 -13.964 -5.936 3.740 1.00 42.31 O ATOM 127 CB ILE A 8 -12.133 -8.020 2.341 1.00 64.54 C ATOM 128 CG1 ILE A 8 -13.289 -8.867 1.806 1.00 4.34 C ATOM 129 CG2 ILE A 8 -11.890 -8.257 3.833 1.00 1.41 C ATOM 130 CD1 ILE A 8 -13.134 -9.122 0.305 1.00 60.33 C ATOM 0 H ILE A 8 -11.309 -5.233 0.794 1.00 13.44 H new ATOM 0 HA ILE A 8 -13.162 -6.499 1.312 1.00 34.31 H new ATOM 0 HB ILE A 8 -11.232 -8.335 1.814 1.00 64.54 H new ATOM 0 HG12 ILE A 8 -13.324 -9.818 2.338 1.00 4.34 H new ATOM 0 HG13 ILE A 8 -14.235 -8.360 1.996 1.00 4.34 H new ATOM 0 HG21 ILE A 8 -11.729 -9.320 4.011 1.00 1.41 H new ATOM 0 HG22 ILE A 8 -11.010 -7.698 4.152 1.00 1.41 H new ATOM 0 HG23 ILE A 8 -12.758 -7.922 4.401 1.00 1.41 H new ATOM 0 HD11 ILE A 8 -13.969 -9.726 -0.050 1.00 60.33 H new ATOM 0 HD12 ILE A 8 -13.123 -8.170 -0.227 1.00 60.33 H new ATOM 0 HD13 ILE A 8 -12.199 -9.651 0.120 1.00 60.33 H new ATOM 142 N GLY A 9 -11.975 -4.859 3.741 1.00 23.40 N ATOM 143 CA GLY A 9 -12.298 -4.034 4.893 1.00 64.01 C ATOM 144 C GLY A 9 -12.503 -2.574 4.482 1.00 23.31 C ATOM 145 O GLY A 9 -12.981 -1.764 5.274 1.00 23.42 O ATOM 0 H GLY A 9 -11.048 -4.699 3.348 1.00 23.40 H new ATOM 0 HA2 GLY A 9 -13.201 -4.411 5.373 1.00 64.01 H new ATOM 0 HA3 GLY A 9 -11.496 -4.099 5.628 1.00 64.01 H new ATOM 149 N TYR A 10 -12.129 -2.283 3.244 1.00 32.14 N ATOM 150 CA TYR A 10 -12.265 -0.936 2.719 1.00 31.33 C ATOM 151 C TYR A 10 -13.737 -0.586 2.482 1.00 62.51 C ATOM 152 O TYR A 10 -14.165 0.533 2.758 1.00 4.42 O ATOM 153 CB TYR A 10 -11.529 -0.930 1.377 1.00 75.02 C ATOM 154 CG TYR A 10 -12.418 -1.268 0.179 1.00 35.32 C ATOM 155 CD1 TYR A 10 -13.391 -0.379 -0.231 1.00 52.11 C ATOM 156 CD2 TYR A 10 -12.246 -2.461 -0.493 1.00 11.53 C ATOM 157 CE1 TYR A 10 -14.227 -0.697 -1.360 1.00 55.12 C ATOM 158 CE2 TYR A 10 -13.082 -2.779 -1.622 1.00 34.52 C ATOM 159 CZ TYR A 10 -14.031 -1.881 -2.000 1.00 42.22 C ATOM 160 OH TYR A 10 -14.821 -2.181 -3.065 1.00 65.41 O ATOM 0 H TYR A 10 -11.732 -2.958 2.590 1.00 32.14 H new ATOM 0 HA TYR A 10 -11.860 -0.207 3.421 1.00 31.33 H new ATOM 0 HB2 TYR A 10 -11.086 0.054 1.222 1.00 75.02 H new ATOM 0 HB3 TYR A 10 -10.708 -1.646 1.421 1.00 75.02 H new ATOM 0 HD1 TYR A 10 -13.525 0.555 0.295 1.00 52.11 H new ATOM 0 HD2 TYR A 10 -11.484 -3.156 -0.172 1.00 11.53 H new ATOM 0 HE1 TYR A 10 -14.992 -0.011 -1.691 1.00 55.12 H new ATOM 0 HE2 TYR A 10 -12.958 -3.709 -2.156 1.00 34.52 H new ATOM 0 HH TYR A 10 -14.568 -3.057 -3.424 1.00 65.41 H new ATOM 170 N ALA A 11 -14.469 -1.565 1.970 1.00 62.43 N ATOM 171 CA ALA A 11 -15.882 -1.374 1.693 1.00 51.34 C ATOM 172 C ALA A 11 -16.592 -0.924 2.970 1.00 31.44 C ATOM 173 O ALA A 11 -17.240 0.122 2.989 1.00 51.04 O ATOM 174 CB ALA A 11 -16.470 -2.668 1.124 1.00 34.10 C ATOM 0 H ALA A 11 -14.110 -2.492 1.740 1.00 62.43 H new ATOM 0 HA ALA A 11 -16.024 -0.594 0.945 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -17.530 -2.525 0.916 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -15.951 -2.929 0.202 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -16.348 -3.473 1.849 1.00 34.10 H new ATOM 180 N ILE A 12 -16.448 -1.735 4.007 1.00 10.41 N ATOM 181 CA ILE A 12 -17.068 -1.434 5.287 1.00 0.11 C ATOM 182 C ILE A 12 -16.425 -0.176 5.876 1.00 73.14 C ATOM 183 O ILE A 12 -17.086 0.596 6.570 1.00 4.51 O ATOM 184 CB ILE A 12 -17.003 -2.650 6.214 1.00 54.43 C ATOM 185 CG1 ILE A 12 -17.482 -2.291 7.622 1.00 15.21 C ATOM 186 CG2 ILE A 12 -15.600 -3.258 6.222 1.00 35.32 C ATOM 187 CD1 ILE A 12 -18.889 -1.691 7.588 1.00 12.32 C ATOM 0 H ILE A 12 -15.910 -2.602 3.988 1.00 10.41 H new ATOM 0 HA ILE A 12 -18.129 -1.220 5.156 1.00 0.11 H new ATOM 0 HB ILE A 12 -17.681 -3.412 5.828 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -17.478 -3.182 8.249 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -16.791 -1.580 8.075 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -15.581 -4.120 6.888 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -15.334 -3.573 5.213 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -14.883 -2.514 6.570 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -19.204 -1.445 8.602 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -18.884 -0.786 6.980 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -19.582 -2.414 7.158 1.00 12.32 H new ATOM 199 N GLY A 13 -15.145 -0.010 5.578 1.00 42.02 N ATOM 200 CA GLY A 13 -14.405 1.140 6.069 1.00 33.53 C ATOM 201 C GLY A 13 -14.879 2.427 5.390 1.00 10.52 C ATOM 202 O GLY A 13 -14.791 3.508 5.972 1.00 23.01 O ATOM 0 H GLY A 13 -14.601 -0.653 5.002 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -14.533 1.226 7.148 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -13.340 0.998 5.884 1.00 33.53 H new ATOM 206 N TYR A 14 -15.369 2.268 4.170 1.00 14.02 N ATOM 207 CA TYR A 14 -15.856 3.404 3.406 1.00 70.43 C ATOM 208 C TYR A 14 -17.215 3.874 3.929 1.00 14.24 C ATOM 209 O TYR A 14 -17.433 5.072 4.115 1.00 60.31 O ATOM 210 CB TYR A 14 -16.020 2.906 1.969 1.00 14.31 C ATOM 211 CG TYR A 14 -17.011 3.722 1.137 1.00 4.42 C ATOM 212 CD1 TYR A 14 -16.626 4.930 0.593 1.00 41.55 C ATOM 213 CD2 TYR A 14 -18.292 3.251 0.931 1.00 53.34 C ATOM 214 CE1 TYR A 14 -17.559 5.699 -0.190 1.00 55.51 C ATOM 215 CE2 TYR A 14 -19.226 4.019 0.148 1.00 41.30 C ATOM 216 CZ TYR A 14 -18.813 5.205 -0.373 1.00 42.45 C ATOM 217 OH TYR A 14 -19.694 5.931 -1.113 1.00 60.40 O ATOM 0 H TYR A 14 -15.439 1.370 3.691 1.00 14.02 H new ATOM 0 HA TYR A 14 -15.164 4.243 3.481 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -15.048 2.923 1.476 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -16.349 1.867 1.991 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -15.624 5.299 0.754 1.00 41.55 H new ATOM 0 HD2 TYR A 14 -18.594 2.306 1.357 1.00 53.34 H new ATOM 0 HE1 TYR A 14 -17.270 6.646 -0.622 1.00 55.51 H new ATOM 0 HE2 TYR A 14 -20.231 3.661 -0.021 1.00 41.30 H new ATOM 0 HH TYR A 14 -20.550 5.456 -1.161 1.00 60.40 H new ATOM 227 N ALA A 15 -18.094 2.909 4.151 1.00 33.33 N ATOM 228 CA ALA A 15 -19.426 3.210 4.649 1.00 61.23 C ATOM 229 C ALA A 15 -19.331 3.659 6.108 1.00 51.23 C ATOM 230 O ALA A 15 -19.870 4.701 6.477 1.00 13.42 O ATOM 231 CB ALA A 15 -20.325 1.984 4.473 1.00 42.44 C ATOM 0 H ALA A 15 -17.911 1.918 3.995 1.00 33.33 H new ATOM 0 HA ALA A 15 -19.873 4.027 4.082 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -21.324 2.209 4.846 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -20.383 1.724 3.416 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -19.910 1.145 5.031 1.00 42.44 H new ATOM 237 N PHE A 16 -18.642 2.849 6.900 1.00 72.32 N ATOM 238 CA PHE A 16 -18.469 3.150 8.311 1.00 10.04 C ATOM 239 C PHE A 16 -17.563 4.366 8.505 1.00 61.43 C ATOM 240 O PHE A 16 -17.948 5.334 9.161 1.00 11.24 O ATOM 241 CB PHE A 16 -17.807 1.928 8.950 1.00 75.50 C ATOM 242 CG PHE A 16 -18.082 1.785 10.449 1.00 65.01 C ATOM 243 CD1 PHE A 16 -18.392 2.882 11.191 1.00 14.42 C ATOM 244 CD2 PHE A 16 -18.015 0.561 11.039 1.00 2.10 C ATOM 245 CE1 PHE A 16 -18.646 2.749 12.582 1.00 32.25 C ATOM 246 CE2 PHE A 16 -18.269 0.429 12.430 1.00 4.54 C ATOM 247 CZ PHE A 16 -18.579 1.526 13.172 1.00 75.03 C ATOM 0 H PHE A 16 -18.197 1.985 6.591 1.00 72.32 H new ATOM 0 HA PHE A 16 -19.434 3.374 8.765 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -18.155 1.030 8.440 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -16.730 1.987 8.792 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -18.445 3.854 10.723 1.00 14.42 H new ATOM 0 HD2 PHE A 16 -17.769 -0.310 10.450 1.00 2.10 H new ATOM 0 HE1 PHE A 16 -18.892 3.620 13.171 1.00 32.25 H new ATOM 0 HE2 PHE A 16 -18.216 -0.543 12.899 1.00 4.54 H new ATOM 0 HZ PHE A 16 -18.772 1.425 14.230 1.00 75.03 H new ATOM 257 N GLY A 17 -16.375 4.279 7.924 1.00 31.25 N ATOM 258 CA GLY A 17 -15.411 5.361 8.024 1.00 1.51 C ATOM 259 C GLY A 17 -16.004 6.674 7.508 1.00 71.55 C ATOM 260 O GLY A 17 -15.558 7.754 7.894 1.00 12.31 O ATOM 0 H GLY A 17 -16.058 3.475 7.382 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -15.100 5.481 9.062 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -14.518 5.111 7.451 1.00 1.51 H new ATOM 264 N ALA A 18 -16.999 6.538 6.645 1.00 10.12 N ATOM 265 CA ALA A 18 -17.657 7.699 6.072 1.00 31.33 C ATOM 266 C ALA A 18 -18.410 8.449 7.173 1.00 53.22 C ATOM 267 O ALA A 18 -18.237 9.656 7.338 1.00 31.25 O ATOM 268 CB ALA A 18 -18.580 7.255 4.935 1.00 62.04 C ATOM 0 H ALA A 18 -17.366 5.641 6.328 1.00 10.12 H new ATOM 0 HA ALA A 18 -16.923 8.384 5.648 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -19.073 8.127 4.505 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -17.994 6.754 4.165 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -19.331 6.568 5.324 1.00 62.04 H new ATOM 274 N VAL A 19 -19.228 7.702 7.901 1.00 75.24 N ATOM 275 CA VAL A 19 -20.007 8.281 8.982 1.00 21.44 C ATOM 276 C VAL A 19 -19.066 8.715 10.108 1.00 20.13 C ATOM 277 O VAL A 19 -19.318 9.712 10.782 1.00 40.13 O ATOM 278 CB VAL A 19 -21.075 7.289 9.446 1.00 35.54 C ATOM 279 CG1 VAL A 19 -22.093 7.020 8.336 1.00 33.10 C ATOM 280 CG2 VAL A 19 -20.438 5.986 9.934 1.00 4.32 C ATOM 0 H VAL A 19 -19.368 6.701 7.763 1.00 75.24 H new ATOM 0 HA VAL A 19 -20.535 9.171 8.638 1.00 21.44 H new ATOM 0 HB VAL A 19 -21.606 7.737 10.286 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -22.841 6.312 8.692 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -22.581 7.953 8.056 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -21.583 6.603 7.468 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -21.219 5.298 10.258 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -19.869 5.533 9.122 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -19.771 6.198 10.770 1.00 4.32 H new ATOM 290 N GLU A 20 -18.000 7.945 10.275 1.00 53.44 N ATOM 291 CA GLU A 20 -17.020 8.238 11.307 1.00 24.40 C ATOM 292 C GLU A 20 -16.237 9.504 10.951 1.00 34.13 C ATOM 293 O GLU A 20 -15.806 10.241 11.838 1.00 2.22 O ATOM 294 CB GLU A 20 -16.077 7.052 11.520 1.00 23.33 C ATOM 295 CG GLU A 20 -16.858 5.791 11.894 1.00 70.53 C ATOM 296 CD GLU A 20 -16.727 5.488 13.389 1.00 11.13 C ATOM 297 OE1 GLU A 20 -17.020 6.356 14.225 1.00 71.23 O ATOM 298 OE2 GLU A 20 -16.305 4.303 13.669 1.00 34.11 O ATOM 0 H GLU A 20 -17.794 7.119 9.713 1.00 53.44 H new ATOM 0 HA GLU A 20 -17.549 8.412 12.244 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -15.502 6.872 10.611 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -15.362 7.288 12.308 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -17.909 5.920 11.636 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -16.489 4.945 11.314 1.00 70.53 H new ATOM 306 N ARG A 21 -16.078 9.717 9.654 1.00 31.12 N ATOM 307 CA ARG A 21 -15.355 10.882 9.171 1.00 13.02 C ATOM 308 C ARG A 21 -15.952 12.160 9.761 1.00 41.42 C ATOM 309 O ARG A 21 -15.220 13.044 10.204 1.00 24.24 O ATOM 310 CB ARG A 21 -15.400 10.964 7.644 1.00 43.11 C ATOM 311 CG ARG A 21 -13.992 10.906 7.049 1.00 43.42 C ATOM 312 CD ARG A 21 -13.707 9.529 6.446 1.00 4.14 C ATOM 313 NE ARG A 21 -14.719 9.210 5.414 1.00 25.42 N ATOM 314 CZ ARG A 21 -14.616 8.180 4.547 1.00 62.14 C ATOM 315 NH1 ARG A 21 -13.544 7.360 4.580 1.00 72.23 N ATOM 316 NH2 ARG A 21 -15.579 7.987 3.665 1.00 31.42 N ATOM 0 H ARG A 21 -16.437 9.104 8.922 1.00 31.12 H new ATOM 0 HA ARG A 21 -14.317 10.782 9.488 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -15.999 10.143 7.250 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -15.889 11.890 7.340 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -13.886 11.672 6.281 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -13.257 11.127 7.823 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -12.710 9.515 6.006 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -13.721 8.770 7.228 1.00 4.14 H new ATOM 0 HE ARG A 21 -15.545 9.805 5.354 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -12.803 7.516 5.264 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -13.475 6.584 3.921 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -16.385 8.611 3.646 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -15.517 7.214 3.003 1.00 31.42 H new ATOM 329 N ALA A 22 -17.276 12.218 9.748 1.00 25.01 N ATOM 330 CA ALA A 22 -17.979 13.375 10.278 1.00 13.32 C ATOM 331 C ALA A 22 -17.600 13.568 11.747 1.00 3.22 C ATOM 332 O ALA A 22 -17.447 14.697 12.208 1.00 34.04 O ATOM 333 CB ALA A 22 -19.485 13.188 10.083 1.00 13.24 C ATOM 0 H ALA A 22 -17.880 11.483 9.379 1.00 25.01 H new ATOM 0 HA ALA A 22 -17.690 14.280 9.743 1.00 13.32 H new ATOM 0 HB1 ALA A 22 -20.014 14.055 10.480 1.00 13.24 H new ATOM 0 HB2 ALA A 22 -19.704 13.085 9.020 1.00 13.24 H new ATOM 0 HB3 ALA A 22 -19.812 12.291 10.610 1.00 13.24 H new ATOM 339 N VAL A 23 -17.460 12.449 12.442 1.00 25.41 N ATOM 340 CA VAL A 23 -17.103 12.481 13.849 1.00 13.32 C ATOM 341 C VAL A 23 -15.683 13.030 13.998 1.00 62.22 C ATOM 342 O VAL A 23 -15.331 13.579 15.041 1.00 41.33 O ATOM 343 CB VAL A 23 -17.272 11.090 14.465 1.00 61.24 C ATOM 344 CG1 VAL A 23 -17.019 11.124 15.973 1.00 13.45 C ATOM 345 CG2 VAL A 23 -18.657 10.519 14.154 1.00 40.44 C ATOM 0 H VAL A 23 -17.588 11.514 12.056 1.00 25.41 H new ATOM 0 HA VAL A 23 -17.770 13.148 14.396 1.00 13.32 H new ATOM 0 HB VAL A 23 -16.529 10.431 14.016 1.00 61.24 H new ATOM 0 HG11 VAL A 23 -17.146 10.123 16.386 1.00 13.45 H new ATOM 0 HG12 VAL A 23 -16.003 11.469 16.164 1.00 13.45 H new ATOM 0 HG13 VAL A 23 -17.728 11.804 16.446 1.00 13.45 H new ATOM 0 HG21 VAL A 23 -18.752 9.530 14.603 1.00 40.44 H new ATOM 0 HG22 VAL A 23 -19.423 11.178 14.563 1.00 40.44 H new ATOM 0 HG23 VAL A 23 -18.784 10.441 13.074 1.00 40.44 H new ATOM 355 N LEU A 24 -14.904 12.865 12.938 1.00 12.00 N ATOM 356 CA LEU A 24 -13.530 13.337 12.937 1.00 11.05 C ATOM 357 C LEU A 24 -13.469 14.711 12.265 1.00 5.54 C ATOM 358 O LEU A 24 -12.388 15.189 11.921 1.00 33.33 O ATOM 359 CB LEU A 24 -12.607 12.298 12.299 1.00 25.20 C ATOM 360 CG LEU A 24 -12.743 10.867 12.822 1.00 52.31 C ATOM 361 CD1 LEU A 24 -11.912 9.894 11.983 1.00 60.34 C ATOM 362 CD2 LEU A 24 -12.388 10.790 14.308 1.00 44.02 C ATOM 0 H LEU A 24 -15.199 12.411 12.074 1.00 12.00 H new ATOM 0 HA LEU A 24 -13.169 13.464 13.958 1.00 11.05 H new ATOM 0 HB2 LEU A 24 -12.790 12.290 11.225 1.00 25.20 H new ATOM 0 HB3 LEU A 24 -11.576 12.620 12.444 1.00 25.20 H new ATOM 0 HG LEU A 24 -13.786 10.566 12.724 1.00 52.31 H new ATOM 0 HD11 LEU A 24 -12.027 8.884 12.377 1.00 60.34 H new ATOM 0 HD12 LEU A 24 -12.254 9.921 10.949 1.00 60.34 H new ATOM 0 HD13 LEU A 24 -10.862 10.182 12.025 1.00 60.34 H new ATOM 0 HD21 LEU A 24 -12.493 9.762 14.654 1.00 44.02 H new ATOM 0 HD22 LEU A 24 -11.359 11.119 14.454 1.00 44.02 H new ATOM 0 HD23 LEU A 24 -13.059 11.435 14.876 1.00 44.02 H new ATOM 374 N GLY A 25 -14.640 15.306 12.099 1.00 31.43 N ATOM 375 CA GLY A 25 -14.733 16.614 11.474 1.00 73.02 C ATOM 376 C GLY A 25 -16.103 17.247 11.728 1.00 31.34 C ATOM 377 O GLY A 25 -16.421 17.613 12.857 1.00 12.43 O ATOM 0 H GLY A 25 -15.533 14.906 12.387 1.00 31.43 H new ATOM 0 HA2 GLY A 25 -13.950 17.264 11.864 1.00 73.02 H new ATOM 0 HA3 GLY A 25 -14.565 16.521 10.401 1.00 73.02 H new ATOM 381 N GLY A 26 -16.876 17.356 10.657 1.00 0.50 N ATOM 382 CA GLY A 26 -18.205 17.937 10.750 1.00 61.40 C ATOM 383 C GLY A 26 -18.284 19.250 9.967 1.00 23.03 C ATOM 384 O GLY A 26 -17.639 20.233 10.330 1.00 15.52 O ATOM 0 H GLY A 26 -16.608 17.052 9.721 1.00 0.50 H new ATOM 0 HA2 GLY A 26 -18.942 17.233 10.363 1.00 61.40 H new ATOM 0 HA3 GLY A 26 -18.455 18.117 11.796 1.00 61.40 H new ATOM 388 N SER A 27 -19.080 19.225 8.909 1.00 13.12 N ATOM 389 CA SER A 27 -19.251 20.400 8.073 1.00 34.11 C ATOM 390 C SER A 27 -20.425 20.193 7.113 1.00 13.05 C ATOM 391 O SER A 27 -21.356 19.449 7.417 1.00 33.04 O ATOM 392 CB SER A 27 -17.974 20.710 7.290 1.00 4.33 C ATOM 393 OG SER A 27 -16.803 20.486 8.069 1.00 0.23 O ATOM 0 H SER A 27 -19.614 18.409 8.611 1.00 13.12 H new ATOM 0 HA SER A 27 -19.464 21.251 8.720 1.00 34.11 H new ATOM 0 HB2 SER A 27 -17.938 20.089 6.395 1.00 4.33 H new ATOM 0 HB3 SER A 27 -17.995 21.748 6.958 1.00 4.33 H new ATOM 0 HG SER A 27 -16.916 20.892 8.954 1.00 0.23 H new ATOM 399 N ARG A 28 -20.342 20.865 5.975 1.00 70.33 N ATOM 400 CA ARG A 28 -21.386 20.764 4.969 1.00 43.53 C ATOM 401 C ARG A 28 -22.725 21.230 5.544 1.00 22.32 C ATOM 402 O ARG A 28 -23.751 20.580 5.344 1.00 72.04 O ATOM 403 CB ARG A 28 -21.528 19.327 4.465 1.00 60.53 C ATOM 404 CG ARG A 28 -20.292 18.901 3.668 1.00 63.52 C ATOM 405 CD ARG A 28 -19.266 18.216 4.574 1.00 24.21 C ATOM 406 NE ARG A 28 -19.447 16.749 4.524 1.00 52.41 N ATOM 407 CZ ARG A 28 -18.899 15.949 3.583 1.00 1.45 C ATOM 408 NH1 ARG A 28 -18.131 16.472 2.604 1.00 72.51 N ATOM 409 NH2 ARG A 28 -19.127 14.650 3.636 1.00 75.44 N ATOM 0 H ARG A 28 -19.568 21.482 5.727 1.00 70.33 H new ATOM 0 HA ARG A 28 -21.103 21.404 4.133 1.00 43.53 H new ATOM 0 HB2 ARG A 28 -21.670 18.654 5.310 1.00 60.53 H new ATOM 0 HB3 ARG A 28 -22.416 19.244 3.838 1.00 60.53 H new ATOM 0 HG2 ARG A 28 -20.587 18.222 2.868 1.00 63.52 H new ATOM 0 HG3 ARG A 28 -19.841 19.774 3.196 1.00 63.52 H new ATOM 0 HD2 ARG A 28 -18.256 18.477 4.257 1.00 24.21 H new ATOM 0 HD3 ARG A 28 -19.380 18.570 5.599 1.00 24.21 H new ATOM 0 HE ARG A 28 -20.022 16.314 5.245 1.00 52.41 H new ATOM 0 HH11 ARG A 28 -17.961 17.477 2.571 1.00 72.51 H new ATOM 0 HH12 ARG A 28 -17.721 15.862 1.897 1.00 72.51 H new ATOM 0 HH21 ARG A 28 -19.709 14.264 4.379 1.00 75.44 H new ATOM 0 HH22 ARG A 28 -18.721 14.032 2.934 1.00 75.44 H new ATOM 422 N ASP A 29 -22.672 22.351 6.249 1.00 43.15 N ATOM 423 CA ASP A 29 -23.869 22.911 6.855 1.00 14.34 C ATOM 424 C ASP A 29 -23.862 24.430 6.678 1.00 64.13 C ATOM 425 O ASP A 29 -24.747 24.988 6.031 1.00 34.24 O ATOM 426 CB ASP A 29 -23.919 22.609 8.354 1.00 21.22 C ATOM 427 CG ASP A 29 -24.829 21.444 8.749 1.00 54.34 C ATOM 428 OD1 ASP A 29 -25.854 21.186 8.101 1.00 54.13 O ATOM 429 OD2 ASP A 29 -24.443 20.778 9.784 1.00 74.13 O ATOM 0 H ASP A 29 -21.820 22.886 6.414 1.00 43.15 H new ATOM 0 HA ASP A 29 -24.735 22.464 6.368 1.00 14.34 H new ATOM 0 HB2 ASP A 29 -22.908 22.394 8.700 1.00 21.22 H new ATOM 0 HB3 ASP A 29 -24.252 23.504 8.879 1.00 21.22 H new ATOM 435 N TYR A 30 -22.852 25.058 7.265 1.00 41.51 N ATOM 436 CA TYR A 30 -22.717 26.501 7.180 1.00 11.53 C ATOM 437 C TYR A 30 -23.971 27.200 7.710 1.00 53.13 C ATOM 438 O TYR A 30 -24.483 28.125 7.082 1.00 73.45 O ATOM 439 CB TYR A 30 -22.558 26.824 5.693 1.00 62.12 C ATOM 440 CG TYR A 30 -21.526 25.954 4.975 1.00 0.24 C ATOM 441 CD1 TYR A 30 -20.178 26.160 5.191 1.00 52.24 C ATOM 442 CD2 TYR A 30 -21.941 24.961 4.110 1.00 44.31 C ATOM 443 CE1 TYR A 30 -19.207 25.340 4.516 1.00 64.24 C ATOM 444 CE2 TYR A 30 -20.969 24.142 3.433 1.00 70.11 C ATOM 445 CZ TYR A 30 -19.650 24.371 3.670 1.00 33.21 C ATOM 446 OH TYR A 30 -18.732 23.598 3.031 1.00 50.52 O ATOM 0 H TYR A 30 -22.120 24.592 7.801 1.00 41.51 H new ATOM 0 HA TYR A 30 -21.870 26.843 7.774 1.00 11.53 H new ATOM 0 HB2 TYR A 30 -23.523 26.706 5.201 1.00 62.12 H new ATOM 0 HB3 TYR A 30 -22.272 27.871 5.587 1.00 62.12 H new ATOM 0 HD1 TYR A 30 -19.852 26.937 5.867 1.00 52.24 H new ATOM 0 HD2 TYR A 30 -22.995 24.798 3.941 1.00 44.31 H new ATOM 0 HE1 TYR A 30 -18.150 25.491 4.677 1.00 64.24 H new ATOM 0 HE2 TYR A 30 -21.281 23.364 2.752 1.00 70.11 H new ATOM 0 HH TYR A 30 -19.192 22.948 2.460 1.00 50.52 H new ATOM 456 N ASN A 31 -24.429 26.732 8.861 1.00 24.23 N ATOM 457 CA ASN A 31 -25.613 27.301 9.483 1.00 24.22 C ATOM 458 C ASN A 31 -25.230 28.588 10.217 1.00 75.13 C ATOM 459 O ASN A 31 -24.990 28.571 11.423 1.00 72.02 O ATOM 460 CB ASN A 31 -26.215 26.335 10.506 1.00 4.34 C ATOM 461 CG ASN A 31 -27.735 26.500 10.586 1.00 24.52 C ATOM 462 OD1 ASN A 31 -28.440 26.485 9.591 1.00 4.53 O ATOM 463 ND2 ASN A 31 -28.197 26.658 11.823 1.00 11.34 N ATOM 0 H ASN A 31 -24.002 25.965 9.380 1.00 24.23 H new ATOM 0 HA ASN A 31 -26.344 27.499 8.699 1.00 24.22 H new ATOM 0 HB2 ASN A 31 -25.971 25.309 10.231 1.00 4.34 H new ATOM 0 HB3 ASN A 31 -25.774 26.516 11.486 1.00 4.34 H new ATOM 0 HD21 ASN A 31 -29.197 26.776 11.983 1.00 11.34 H new ATOM 0 HD22 ASN A 31 -27.551 26.661 12.612 1.00 11.34 H new ATOM 470 N LYS A 32 -25.185 29.672 9.457 1.00 20.01 N ATOM 471 CA LYS A 32 -24.835 30.966 10.020 1.00 20.33 C ATOM 472 C LYS A 32 -25.894 31.995 9.618 1.00 41.32 C ATOM 473 O LYS A 32 -25.584 33.172 9.441 1.00 2.20 O ATOM 474 CB LYS A 32 -23.412 31.358 9.618 1.00 1.13 C ATOM 475 CG LYS A 32 -22.396 30.338 10.136 1.00 15.21 C ATOM 476 CD LYS A 32 -21.639 29.681 8.980 1.00 71.15 C ATOM 477 CE LYS A 32 -20.431 30.524 8.566 1.00 1.35 C ATOM 478 NZ LYS A 32 -19.892 30.055 7.269 1.00 64.44 N ATOM 0 H LYS A 32 -25.385 29.682 8.457 1.00 20.01 H new ATOM 0 HA LYS A 32 -24.832 30.920 11.109 1.00 20.33 H new ATOM 0 HB2 LYS A 32 -23.343 31.427 8.532 1.00 1.13 H new ATOM 0 HB3 LYS A 32 -23.177 32.345 10.016 1.00 1.13 H new ATOM 0 HG2 LYS A 32 -21.690 30.830 10.804 1.00 15.21 H new ATOM 0 HG3 LYS A 32 -22.908 29.574 10.721 1.00 15.21 H new ATOM 0 HD2 LYS A 32 -21.308 28.686 9.276 1.00 71.15 H new ATOM 0 HD3 LYS A 32 -22.307 29.554 8.128 1.00 71.15 H new ATOM 0 HE2 LYS A 32 -20.721 31.572 8.489 1.00 1.35 H new ATOM 0 HE3 LYS A 32 -19.658 30.463 9.332 1.00 1.35 H new ATOM 0 HZ1 LYS A 32 -19.073 30.638 7.002 1.00 64.44 H new ATOM 0 HZ2 LYS A 32 -19.597 29.061 7.354 1.00 64.44 H new ATOM 0 HZ3 LYS A 32 -20.627 30.136 6.538 1.00 64.44 H new TER 491 LYS A 32