USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 348 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 65 MET CE :methyl 162:sc= -0.101 (180deg=-0.517) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 79 GLN : amide:sc= -0.899 K(o=-0.9,f=0) USER MOD Single : A 80 SER OG : rot 180:sc= 0.00246 USER MOD Single : A 90 ASN : amide:sc= 0.887 K(o=0.89,f=0) USER MOD Single : A 92 HIS : no HD1:sc= -0.561 K(o=-0.56,f=-0.036) USER MOD Single : A 93 ASN : amide:sc=-0.00078 K(o=-0.00078,f=-2.1) USER MOD Single : A 95 SER OG : rot 180:sc= 0 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.00436 USER MOD Single : A 108 TYR OH : rot 166:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.745 K(o=-0.74,f=0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 14.306 28.076 -3.852 1.00 11.00 N ATOM 2 CA MET A 65 13.307 28.903 -4.509 1.00 43.05 C ATOM 3 C MET A 65 11.990 28.172 -4.473 1.00 64.13 C ATOM 4 O MET A 65 11.963 26.937 -4.491 1.00 32.35 O ATOM 5 CB MET A 65 13.687 29.197 -5.970 1.00 50.41 C ATOM 6 CG MET A 65 15.005 29.925 -6.157 1.00 73.34 C ATOM 7 SD MET A 65 15.372 30.257 -7.896 1.00 64.10 S ATOM 8 CE MET A 65 14.058 31.421 -8.309 1.00 53.23 C ATOM 0 HA MET A 65 13.241 29.856 -3.985 1.00 43.05 H new ATOM 0 HB2 MET A 65 13.730 28.254 -6.515 1.00 50.41 H new ATOM 0 HB3 MET A 65 12.894 29.791 -6.423 1.00 50.41 H new ATOM 0 HG2 MET A 65 14.977 30.867 -5.609 1.00 73.34 H new ATOM 0 HG3 MET A 65 15.810 29.329 -5.727 1.00 73.34 H new ATOM 0 HE1 MET A 65 14.321 31.958 -9.221 1.00 53.23 H new ATOM 0 HE2 MET A 65 13.126 30.878 -8.464 1.00 53.23 H new ATOM 0 HE3 MET A 65 13.932 32.132 -7.493 1.00 53.23 H new ATOM 18 N SER A 66 10.909 28.899 -4.418 1.00 3.31 N ATOM 19 CA SER A 66 9.626 28.282 -4.374 1.00 43.32 C ATOM 20 C SER A 66 9.077 27.991 -5.772 1.00 62.40 C ATOM 21 O SER A 66 8.510 28.859 -6.439 1.00 10.32 O ATOM 22 CB SER A 66 8.651 29.095 -3.538 1.00 24.20 C ATOM 23 OG SER A 66 9.122 29.219 -2.203 1.00 3.52 O ATOM 0 H SER A 66 10.897 29.919 -4.403 1.00 3.31 H new ATOM 0 HA SER A 66 9.750 27.316 -3.884 1.00 43.32 H new ATOM 0 HB2 SER A 66 8.523 30.084 -3.978 1.00 24.20 H new ATOM 0 HB3 SER A 66 7.672 28.615 -3.541 1.00 24.20 H new ATOM 0 HG SER A 66 8.484 29.746 -1.679 1.00 3.52 H new ATOM 29 N GLY A 67 9.310 26.783 -6.212 1.00 61.54 N ATOM 30 CA GLY A 67 8.782 26.305 -7.456 1.00 12.42 C ATOM 31 C GLY A 67 7.778 25.233 -7.160 1.00 13.41 C ATOM 32 O GLY A 67 7.895 24.095 -7.627 1.00 43.00 O ATOM 0 H GLY A 67 9.877 26.099 -5.710 1.00 61.54 H new ATOM 0 HA2 GLY A 67 8.315 27.120 -8.009 1.00 12.42 H new ATOM 0 HA3 GLY A 67 9.583 25.913 -8.083 1.00 12.42 H new ATOM 36 N SER A 68 6.826 25.582 -6.332 1.00 54.21 N ATOM 37 CA SER A 68 5.816 24.678 -5.870 1.00 23.44 C ATOM 38 C SER A 68 4.890 24.264 -7.002 1.00 43.41 C ATOM 39 O SER A 68 4.484 25.093 -7.839 1.00 61.53 O ATOM 40 CB SER A 68 5.042 25.345 -4.750 1.00 53.14 C ATOM 41 OG SER A 68 5.946 25.853 -3.773 1.00 53.15 O ATOM 0 H SER A 68 6.734 26.525 -5.955 1.00 54.21 H new ATOM 0 HA SER A 68 6.288 23.769 -5.496 1.00 23.44 H new ATOM 0 HB2 SER A 68 4.432 26.155 -5.150 1.00 53.14 H new ATOM 0 HB3 SER A 68 4.360 24.629 -4.290 1.00 53.14 H new ATOM 0 HG SER A 68 5.441 26.284 -3.053 1.00 53.15 H new ATOM 47 N GLY A 69 4.600 23.000 -7.051 1.00 22.04 N ATOM 48 CA GLY A 69 3.736 22.483 -8.053 1.00 44.10 C ATOM 49 C GLY A 69 2.940 21.341 -7.525 1.00 1.51 C ATOM 50 O GLY A 69 1.713 21.411 -7.441 1.00 21.42 O ATOM 0 H GLY A 69 4.957 22.304 -6.397 1.00 22.04 H new ATOM 0 HA2 GLY A 69 3.066 23.268 -8.403 1.00 44.10 H new ATOM 0 HA3 GLY A 69 4.322 22.157 -8.913 1.00 44.10 H new ATOM 54 N ARG A 70 3.621 20.286 -7.162 1.00 75.13 N ATOM 55 CA ARG A 70 2.975 19.136 -6.602 1.00 55.30 C ATOM 56 C ARG A 70 3.630 18.776 -5.297 1.00 2.02 C ATOM 57 O ARG A 70 4.841 18.522 -5.235 1.00 42.43 O ATOM 58 CB ARG A 70 2.984 17.931 -7.572 1.00 33.43 C ATOM 59 CG ARG A 70 2.241 18.172 -8.888 1.00 33.21 C ATOM 60 CD ARG A 70 0.782 18.540 -8.647 1.00 12.45 C ATOM 61 NE ARG A 70 0.081 18.887 -9.889 1.00 32.35 N ATOM 62 CZ ARG A 70 -0.482 20.084 -10.143 1.00 70.43 C ATOM 63 NH1 ARG A 70 -0.305 21.101 -9.308 1.00 52.25 N ATOM 64 NH2 ARG A 70 -1.192 20.269 -11.246 1.00 4.20 N ATOM 0 H ARG A 70 4.634 20.203 -7.247 1.00 75.13 H new ATOM 0 HA ARG A 70 1.929 19.389 -6.426 1.00 55.30 H new ATOM 0 HB2 ARG A 70 4.018 17.668 -7.796 1.00 33.43 H new ATOM 0 HB3 ARG A 70 2.538 17.072 -7.069 1.00 33.43 H new ATOM 0 HG2 ARG A 70 2.732 18.971 -9.443 1.00 33.21 H new ATOM 0 HG3 ARG A 70 2.294 17.276 -9.506 1.00 33.21 H new ATOM 0 HD2 ARG A 70 0.273 17.704 -8.167 1.00 12.45 H new ATOM 0 HD3 ARG A 70 0.732 19.382 -7.957 1.00 12.45 H new ATOM 0 HE ARG A 70 0.015 18.170 -10.612 1.00 32.35 H new ATOM 0 HH11 ARG A 70 0.260 20.979 -8.468 1.00 52.25 H new ATOM 0 HH12 ARG A 70 -0.734 22.005 -9.507 1.00 52.25 H new ATOM 0 HH21 ARG A 70 -1.315 19.503 -11.908 1.00 4.20 H new ATOM 0 HH22 ARG A 70 -1.616 21.178 -11.433 1.00 4.20 H new ATOM 78 N GLY A 71 2.847 18.773 -4.261 1.00 63.20 N ATOM 79 CA GLY A 71 3.329 18.437 -2.981 1.00 53.11 C ATOM 80 C GLY A 71 3.184 16.975 -2.800 1.00 54.01 C ATOM 81 O GLY A 71 2.349 16.351 -3.470 1.00 44.45 O ATOM 0 H GLY A 71 1.855 19.006 -4.293 1.00 63.20 H new ATOM 0 HA2 GLY A 71 4.374 18.731 -2.879 1.00 53.11 H new ATOM 0 HA3 GLY A 71 2.771 18.972 -2.212 1.00 53.11 H new ATOM 85 N ARG A 72 3.965 16.400 -1.961 1.00 41.41 N ATOM 86 CA ARG A 72 3.871 14.988 -1.785 1.00 33.14 C ATOM 87 C ARG A 72 3.092 14.702 -0.533 1.00 53.22 C ATOM 88 O ARG A 72 3.212 15.436 0.460 1.00 52.04 O ATOM 89 CB ARG A 72 5.253 14.334 -1.721 1.00 71.51 C ATOM 90 CG ARG A 72 6.153 14.657 -2.899 1.00 40.24 C ATOM 91 CD ARG A 72 5.568 14.195 -4.218 1.00 22.32 C ATOM 92 NE ARG A 72 6.373 14.666 -5.344 1.00 3.55 N ATOM 93 CZ ARG A 72 6.054 14.545 -6.628 1.00 62.41 C ATOM 94 NH1 ARG A 72 4.989 13.836 -6.989 1.00 12.40 N ATOM 95 NH2 ARG A 72 6.815 15.120 -7.555 1.00 3.13 N ATOM 0 H ARG A 72 4.668 16.871 -1.391 1.00 41.41 H new ATOM 0 HA ARG A 72 3.355 14.562 -2.646 1.00 33.14 H new ATOM 0 HB2 ARG A 72 5.749 14.649 -0.803 1.00 71.51 H new ATOM 0 HB3 ARG A 72 5.128 13.253 -1.660 1.00 71.51 H new ATOM 0 HG2 ARG A 72 6.324 15.733 -2.938 1.00 40.24 H new ATOM 0 HG3 ARG A 72 7.124 14.185 -2.751 1.00 40.24 H new ATOM 0 HD2 ARG A 72 5.515 13.106 -4.235 1.00 22.32 H new ATOM 0 HD3 ARG A 72 4.547 14.565 -4.316 1.00 22.32 H new ATOM 0 HE ARG A 72 7.256 15.127 -5.125 1.00 3.55 H new ATOM 0 HH11 ARG A 72 4.414 13.383 -6.279 1.00 12.40 H new ATOM 0 HH12 ARG A 72 4.747 13.745 -7.976 1.00 12.40 H new ATOM 0 HH21 ARG A 72 7.641 15.652 -7.279 1.00 3.13 H new ATOM 0 HH22 ARG A 72 6.573 15.029 -8.542 1.00 3.13 H new ATOM 109 N GLY A 73 2.273 13.703 -0.586 1.00 42.02 N ATOM 110 CA GLY A 73 1.521 13.322 0.564 1.00 73.30 C ATOM 111 C GLY A 73 2.089 12.076 1.164 1.00 71.34 C ATOM 112 O GLY A 73 3.224 11.689 0.860 1.00 63.31 O ATOM 0 H GLY A 73 2.107 13.134 -1.416 1.00 42.02 H new ATOM 0 HA2 GLY A 73 1.534 14.127 1.299 1.00 73.30 H new ATOM 0 HA3 GLY A 73 0.479 13.159 0.288 1.00 73.30 H new ATOM 116 N ALA A 74 1.330 11.430 1.970 1.00 64.53 N ATOM 117 CA ALA A 74 1.751 10.223 2.567 1.00 54.25 C ATOM 118 C ALA A 74 1.123 9.133 1.777 1.00 1.24 C ATOM 119 O ALA A 74 -0.085 9.202 1.469 1.00 0.10 O ATOM 120 CB ALA A 74 1.330 10.162 4.026 1.00 63.24 C ATOM 0 H ALA A 74 0.391 11.729 2.235 1.00 64.53 H new ATOM 0 HA ALA A 74 2.837 10.134 2.561 1.00 54.25 H new ATOM 0 HB1 ALA A 74 1.667 9.222 4.463 1.00 63.24 H new ATOM 0 HB2 ALA A 74 1.777 10.995 4.569 1.00 63.24 H new ATOM 0 HB3 ALA A 74 0.244 10.225 4.094 1.00 63.24 H new ATOM 126 N ILE A 75 1.905 8.195 1.362 1.00 50.31 N ATOM 127 CA ILE A 75 1.392 7.132 0.564 1.00 43.25 C ATOM 128 C ILE A 75 0.587 6.202 1.447 1.00 64.14 C ATOM 129 O ILE A 75 1.054 5.751 2.493 1.00 72.30 O ATOM 130 CB ILE A 75 2.491 6.365 -0.249 1.00 1.02 C ATOM 131 CG1 ILE A 75 3.139 7.239 -1.360 1.00 2.42 C ATOM 132 CG2 ILE A 75 1.949 5.074 -0.854 1.00 33.22 C ATOM 133 CD1 ILE A 75 3.987 8.410 -0.888 1.00 1.31 C ATOM 0 H ILE A 75 2.904 8.142 1.562 1.00 50.31 H new ATOM 0 HA ILE A 75 0.746 7.568 -0.198 1.00 43.25 H new ATOM 0 HB ILE A 75 3.270 6.116 0.472 1.00 1.02 H new ATOM 0 HG12 ILE A 75 3.761 6.595 -1.982 1.00 2.42 H new ATOM 0 HG13 ILE A 75 2.344 7.627 -1.997 1.00 2.42 H new ATOM 0 HG21 ILE A 75 2.741 4.572 -1.409 1.00 33.22 H new ATOM 0 HG22 ILE A 75 1.594 4.420 -0.058 1.00 33.22 H new ATOM 0 HG23 ILE A 75 1.124 5.306 -1.528 1.00 33.22 H new ATOM 0 HD11 ILE A 75 4.384 8.943 -1.752 1.00 1.31 H new ATOM 0 HD12 ILE A 75 3.373 9.087 -0.294 1.00 1.31 H new ATOM 0 HD13 ILE A 75 4.812 8.040 -0.279 1.00 1.31 H new ATOM 145 N ASP A 76 -0.605 5.962 1.048 1.00 12.22 N ATOM 146 CA ASP A 76 -1.544 5.204 1.835 1.00 13.44 C ATOM 147 C ASP A 76 -1.716 3.810 1.317 1.00 72.52 C ATOM 148 O ASP A 76 -1.443 2.835 2.017 1.00 75.43 O ATOM 149 CB ASP A 76 -2.902 5.915 1.855 1.00 32.31 C ATOM 150 CG ASP A 76 -3.951 5.175 2.663 1.00 51.21 C ATOM 151 OD1 ASP A 76 -4.670 4.329 2.109 1.00 31.43 O ATOM 152 OD2 ASP A 76 -4.108 5.479 3.861 1.00 23.44 O ATOM 0 H ASP A 76 -0.976 6.285 0.154 1.00 12.22 H new ATOM 0 HA ASP A 76 -1.143 5.136 2.846 1.00 13.44 H new ATOM 0 HB2 ASP A 76 -2.775 6.916 2.267 1.00 32.31 H new ATOM 0 HB3 ASP A 76 -3.258 6.034 0.832 1.00 32.31 H new ATOM 157 N ARG A 77 -2.111 3.710 0.091 1.00 11.32 N ATOM 158 CA ARG A 77 -2.508 2.453 -0.440 1.00 3.02 C ATOM 159 C ARG A 77 -1.361 1.797 -1.145 1.00 23.30 C ATOM 160 O ARG A 77 -0.415 2.467 -1.600 1.00 34.34 O ATOM 161 CB ARG A 77 -3.640 2.666 -1.407 1.00 24.14 C ATOM 162 CG ARG A 77 -4.537 1.462 -1.646 1.00 23.23 C ATOM 163 CD ARG A 77 -5.670 1.816 -2.590 1.00 53.33 C ATOM 164 NE ARG A 77 -6.519 2.896 -2.053 1.00 22.21 N ATOM 165 CZ ARG A 77 -7.174 3.810 -2.782 1.00 55.04 C ATOM 166 NH1 ARG A 77 -7.171 3.742 -4.110 1.00 11.12 N ATOM 167 NH2 ARG A 77 -7.843 4.776 -2.174 1.00 43.14 N ATOM 0 H ARG A 77 -2.167 4.490 -0.564 1.00 11.32 H new ATOM 0 HA ARG A 77 -2.830 1.805 0.375 1.00 3.02 H new ATOM 0 HB2 ARG A 77 -4.256 3.488 -1.042 1.00 24.14 H new ATOM 0 HB3 ARG A 77 -3.222 2.981 -2.363 1.00 24.14 H new ATOM 0 HG2 ARG A 77 -3.951 0.643 -2.064 1.00 23.23 H new ATOM 0 HG3 ARG A 77 -4.944 1.111 -0.697 1.00 23.23 H new ATOM 0 HD2 ARG A 77 -5.258 2.122 -3.552 1.00 53.33 H new ATOM 0 HD3 ARG A 77 -6.280 0.931 -2.772 1.00 53.33 H new ATOM 0 HE ARG A 77 -6.616 2.952 -1.039 1.00 22.21 H new ATOM 0 HH11 ARG A 77 -6.668 2.990 -4.581 1.00 11.12 H new ATOM 0 HH12 ARG A 77 -7.672 4.442 -4.658 1.00 11.12 H new ATOM 0 HH21 ARG A 77 -7.858 4.823 -1.155 1.00 43.14 H new ATOM 0 HH22 ARG A 77 -8.343 5.474 -2.724 1.00 43.14 H new ATOM 181 N GLU A 78 -1.445 0.508 -1.224 1.00 60.15 N ATOM 182 CA GLU A 78 -0.492 -0.292 -1.902 1.00 4.30 C ATOM 183 C GLU A 78 -0.595 -0.018 -3.403 1.00 3.02 C ATOM 184 O GLU A 78 -1.599 -0.347 -4.049 1.00 64.13 O ATOM 185 CB GLU A 78 -0.807 -1.739 -1.619 1.00 21.51 C ATOM 186 CG GLU A 78 0.239 -2.729 -2.126 1.00 41.41 C ATOM 187 CD GLU A 78 -0.114 -4.166 -1.829 1.00 14.33 C ATOM 188 OE1 GLU A 78 0.052 -4.613 -0.682 1.00 64.23 O ATOM 189 OE2 GLU A 78 -0.556 -4.884 -2.749 1.00 0.12 O ATOM 0 H GLU A 78 -2.204 -0.028 -0.804 1.00 60.15 H new ATOM 0 HA GLU A 78 0.519 -0.062 -1.566 1.00 4.30 H new ATOM 0 HB2 GLU A 78 -0.919 -1.869 -0.543 1.00 21.51 H new ATOM 0 HB3 GLU A 78 -1.768 -1.983 -2.071 1.00 21.51 H new ATOM 0 HG2 GLU A 78 0.357 -2.605 -3.203 1.00 41.41 H new ATOM 0 HG3 GLU A 78 1.202 -2.496 -1.671 1.00 41.41 H new ATOM 196 N GLN A 79 0.388 0.639 -3.920 1.00 74.45 N ATOM 197 CA GLN A 79 0.461 0.934 -5.323 1.00 35.40 C ATOM 198 C GLN A 79 1.510 0.039 -5.938 1.00 23.03 C ATOM 199 O GLN A 79 2.670 0.411 -6.019 1.00 31.11 O ATOM 200 CB GLN A 79 0.807 2.402 -5.542 1.00 30.14 C ATOM 201 CG GLN A 79 -0.259 3.377 -5.072 1.00 34.15 C ATOM 202 CD GLN A 79 0.208 4.811 -5.149 1.00 11.13 C ATOM 203 OE1 GLN A 79 0.052 5.483 -6.165 1.00 14.41 O ATOM 204 NE2 GLN A 79 0.758 5.297 -4.077 1.00 11.10 N ATOM 0 H GLN A 79 1.176 0.994 -3.379 1.00 74.45 H new ATOM 0 HA GLN A 79 -0.504 0.751 -5.795 1.00 35.40 H new ATOM 0 HB2 GLN A 79 1.739 2.624 -5.022 1.00 30.14 H new ATOM 0 HB3 GLN A 79 0.988 2.565 -6.604 1.00 30.14 H new ATOM 0 HG2 GLN A 79 -1.155 3.255 -5.681 1.00 34.15 H new ATOM 0 HG3 GLN A 79 -0.537 3.142 -4.045 1.00 34.15 H new ATOM 0 HE21 GLN A 79 0.872 4.710 -3.251 1.00 11.10 H new ATOM 0 HE22 GLN A 79 1.076 6.266 -4.061 1.00 11.10 H new ATOM 213 N SER A 80 1.094 -1.156 -6.308 1.00 53.41 N ATOM 214 CA SER A 80 1.981 -2.215 -6.794 1.00 35.25 C ATOM 215 C SER A 80 2.963 -1.751 -7.889 1.00 23.42 C ATOM 216 O SER A 80 4.175 -1.996 -7.788 1.00 1.11 O ATOM 217 CB SER A 80 1.144 -3.384 -7.279 1.00 2.30 C ATOM 218 OG SER A 80 0.241 -3.803 -6.265 1.00 45.12 O ATOM 0 H SER A 80 0.112 -1.432 -6.282 1.00 53.41 H new ATOM 0 HA SER A 80 2.607 -2.520 -5.955 1.00 35.25 H new ATOM 0 HB2 SER A 80 0.589 -3.096 -8.172 1.00 2.30 H new ATOM 0 HB3 SER A 80 1.794 -4.212 -7.561 1.00 2.30 H new ATOM 0 HG SER A 80 -0.293 -4.556 -6.593 1.00 45.12 H new ATOM 224 N ALA A 81 2.463 -1.042 -8.888 1.00 62.02 N ATOM 225 CA ALA A 81 3.308 -0.598 -9.972 1.00 22.34 C ATOM 226 C ALA A 81 4.282 0.467 -9.498 1.00 51.55 C ATOM 227 O ALA A 81 5.448 0.445 -9.875 1.00 20.45 O ATOM 228 CB ALA A 81 2.489 -0.111 -11.150 1.00 33.50 C ATOM 0 H ALA A 81 1.484 -0.766 -8.966 1.00 62.02 H new ATOM 0 HA ALA A 81 3.889 -1.455 -10.314 1.00 22.34 H new ATOM 0 HB1 ALA A 81 3.157 0.215 -11.947 1.00 33.50 H new ATOM 0 HB2 ALA A 81 1.858 -0.922 -11.514 1.00 33.50 H new ATOM 0 HB3 ALA A 81 1.862 0.724 -10.837 1.00 33.50 H new ATOM 234 N ALA A 82 3.814 1.351 -8.623 1.00 71.42 N ATOM 235 CA ALA A 82 4.651 2.414 -8.071 1.00 2.43 C ATOM 236 C ALA A 82 5.738 1.822 -7.173 1.00 22.35 C ATOM 237 O ALA A 82 6.867 2.316 -7.137 1.00 41.32 O ATOM 238 CB ALA A 82 3.810 3.420 -7.301 1.00 24.21 C ATOM 0 H ALA A 82 2.854 1.353 -8.278 1.00 71.42 H new ATOM 0 HA ALA A 82 5.131 2.937 -8.898 1.00 2.43 H new ATOM 0 HB1 ALA A 82 4.455 4.202 -6.899 1.00 24.21 H new ATOM 0 HB2 ALA A 82 3.073 3.865 -7.969 1.00 24.21 H new ATOM 0 HB3 ALA A 82 3.299 2.915 -6.481 1.00 24.21 H new ATOM 244 N ILE A 83 5.392 0.754 -6.464 1.00 1.13 N ATOM 245 CA ILE A 83 6.342 0.033 -5.627 1.00 61.52 C ATOM 246 C ILE A 83 7.440 -0.560 -6.507 1.00 24.32 C ATOM 247 O ILE A 83 8.625 -0.455 -6.191 1.00 35.12 O ATOM 248 CB ILE A 83 5.655 -1.097 -4.793 1.00 2.20 C ATOM 249 CG1 ILE A 83 4.604 -0.500 -3.847 1.00 60.30 C ATOM 250 CG2 ILE A 83 6.695 -1.886 -3.992 1.00 72.34 C ATOM 251 CD1 ILE A 83 3.802 -1.526 -3.071 1.00 22.34 C ATOM 0 H ILE A 83 4.449 0.365 -6.453 1.00 1.13 H new ATOM 0 HA ILE A 83 6.770 0.741 -4.918 1.00 61.52 H new ATOM 0 HB ILE A 83 5.160 -1.778 -5.485 1.00 2.20 H new ATOM 0 HG12 ILE A 83 5.104 0.162 -3.140 1.00 60.30 H new ATOM 0 HG13 ILE A 83 3.917 0.115 -4.429 1.00 60.30 H new ATOM 0 HG21 ILE A 83 6.196 -2.667 -3.419 1.00 72.34 H new ATOM 0 HG22 ILE A 83 7.413 -2.339 -4.675 1.00 72.34 H new ATOM 0 HG23 ILE A 83 7.217 -1.213 -3.311 1.00 72.34 H new ATOM 0 HD11 ILE A 83 3.084 -1.016 -2.428 1.00 22.34 H new ATOM 0 HD12 ILE A 83 3.270 -2.174 -3.767 1.00 22.34 H new ATOM 0 HD13 ILE A 83 4.475 -2.126 -2.459 1.00 22.34 H new ATOM 263 N ARG A 84 7.040 -1.145 -7.639 1.00 34.30 N ATOM 264 CA ARG A 84 8.000 -1.702 -8.581 1.00 74.14 C ATOM 265 C ARG A 84 8.883 -0.597 -9.159 1.00 2.24 C ATOM 266 O ARG A 84 10.077 -0.794 -9.328 1.00 33.41 O ATOM 267 CB ARG A 84 7.329 -2.525 -9.706 1.00 44.12 C ATOM 268 CG ARG A 84 6.559 -3.750 -9.212 1.00 34.14 C ATOM 269 CD ARG A 84 6.057 -4.628 -10.364 1.00 11.14 C ATOM 270 NE ARG A 84 5.257 -5.776 -9.876 1.00 44.42 N ATOM 271 CZ ARG A 84 5.543 -7.087 -10.046 1.00 43.33 C ATOM 272 NH1 ARG A 84 6.598 -7.460 -10.764 1.00 43.30 N ATOM 273 NH2 ARG A 84 4.732 -8.008 -9.525 1.00 2.42 N ATOM 0 H ARG A 84 6.064 -1.242 -7.920 1.00 34.30 H new ATOM 0 HA ARG A 84 8.626 -2.399 -8.024 1.00 74.14 H new ATOM 0 HB2 ARG A 84 6.646 -1.878 -10.256 1.00 44.12 H new ATOM 0 HB3 ARG A 84 8.095 -2.851 -10.409 1.00 44.12 H new ATOM 0 HG2 ARG A 84 7.202 -4.342 -8.561 1.00 34.14 H new ATOM 0 HG3 ARG A 84 5.710 -3.424 -8.611 1.00 34.14 H new ATOM 0 HD2 ARG A 84 5.452 -4.026 -11.042 1.00 11.14 H new ATOM 0 HD3 ARG A 84 6.908 -4.996 -10.937 1.00 11.14 H new ATOM 0 HE ARG A 84 4.405 -5.555 -9.360 1.00 44.42 H new ATOM 0 HH11 ARG A 84 7.199 -6.755 -11.192 1.00 43.30 H new ATOM 0 HH12 ARG A 84 6.807 -8.451 -10.887 1.00 43.30 H new ATOM 0 HH21 ARG A 84 3.904 -7.722 -9.003 1.00 2.42 H new ATOM 0 HH22 ARG A 84 4.940 -8.999 -9.648 1.00 2.42 H new ATOM 287 N GLU A 85 8.290 0.576 -9.405 1.00 34.31 N ATOM 288 CA GLU A 85 9.024 1.745 -9.900 1.00 34.03 C ATOM 289 C GLU A 85 10.100 2.145 -8.921 1.00 52.12 C ATOM 290 O GLU A 85 11.272 2.228 -9.274 1.00 40.24 O ATOM 291 CB GLU A 85 8.085 2.935 -10.143 1.00 61.21 C ATOM 292 CG GLU A 85 7.092 2.725 -11.261 1.00 2.23 C ATOM 293 CD GLU A 85 7.779 2.426 -12.559 1.00 41.12 C ATOM 294 OE1 GLU A 85 8.043 1.246 -12.850 1.00 41.43 O ATOM 295 OE2 GLU A 85 8.103 3.367 -13.302 1.00 62.22 O ATOM 0 H GLU A 85 7.293 0.741 -9.267 1.00 34.31 H new ATOM 0 HA GLU A 85 9.481 1.466 -10.849 1.00 34.03 H new ATOM 0 HB2 GLU A 85 7.540 3.146 -9.223 1.00 61.21 H new ATOM 0 HB3 GLU A 85 8.685 3.817 -10.367 1.00 61.21 H new ATOM 0 HG2 GLU A 85 6.423 1.903 -11.005 1.00 2.23 H new ATOM 0 HG3 GLU A 85 6.474 3.616 -11.372 1.00 2.23 H new ATOM 302 N TRP A 86 9.690 2.359 -7.681 1.00 14.51 N ATOM 303 CA TRP A 86 10.579 2.720 -6.586 1.00 53.34 C ATOM 304 C TRP A 86 11.697 1.681 -6.448 1.00 4.41 C ATOM 305 O TRP A 86 12.882 2.031 -6.308 1.00 44.51 O ATOM 306 CB TRP A 86 9.749 2.827 -5.296 1.00 53.43 C ATOM 307 CG TRP A 86 10.530 3.056 -4.039 1.00 2.22 C ATOM 308 CD1 TRP A 86 10.905 4.248 -3.502 1.00 72.34 C ATOM 309 CD2 TRP A 86 11.007 2.047 -3.149 1.00 1.44 C ATOM 310 NE1 TRP A 86 11.594 4.036 -2.334 1.00 10.33 N ATOM 311 CE2 TRP A 86 11.670 2.692 -2.098 1.00 64.45 C ATOM 312 CE3 TRP A 86 10.935 0.657 -3.151 1.00 74.13 C ATOM 313 CZ2 TRP A 86 12.263 1.991 -1.054 1.00 10.22 C ATOM 314 CZ3 TRP A 86 11.521 -0.035 -2.121 1.00 10.14 C ATOM 315 CH2 TRP A 86 12.179 0.631 -1.084 1.00 55.15 C ATOM 0 H TRP A 86 8.712 2.286 -7.401 1.00 14.51 H new ATOM 0 HA TRP A 86 11.052 3.682 -6.785 1.00 53.34 H new ATOM 0 HB2 TRP A 86 9.035 3.642 -5.412 1.00 53.43 H new ATOM 0 HB3 TRP A 86 9.171 1.910 -5.181 1.00 53.43 H new ATOM 0 HD1 TRP A 86 10.692 5.216 -3.930 1.00 72.34 H new ATOM 0 HE1 TRP A 86 11.986 4.765 -1.738 1.00 10.33 H new ATOM 0 HE3 TRP A 86 10.428 0.133 -3.948 1.00 74.13 H new ATOM 0 HZ2 TRP A 86 12.770 2.504 -0.251 1.00 10.22 H new ATOM 0 HZ3 TRP A 86 11.473 -1.114 -2.112 1.00 10.14 H new ATOM 0 HH2 TRP A 86 12.631 0.056 -0.289 1.00 55.15 H new ATOM 326 N ALA A 87 11.316 0.417 -6.528 1.00 11.20 N ATOM 327 CA ALA A 87 12.247 -0.690 -6.468 1.00 60.44 C ATOM 328 C ALA A 87 13.286 -0.573 -7.588 1.00 34.42 C ATOM 329 O ALA A 87 14.484 -0.635 -7.337 1.00 34.04 O ATOM 330 CB ALA A 87 11.490 -2.003 -6.577 1.00 42.00 C ATOM 0 H ALA A 87 10.343 0.131 -6.637 1.00 11.20 H new ATOM 0 HA ALA A 87 12.771 -0.664 -5.513 1.00 60.44 H new ATOM 0 HB1 ALA A 87 12.194 -2.834 -6.531 1.00 42.00 H new ATOM 0 HB2 ALA A 87 10.780 -2.083 -5.754 1.00 42.00 H new ATOM 0 HB3 ALA A 87 10.952 -2.035 -7.524 1.00 42.00 H new ATOM 336 N ARG A 88 12.814 -0.357 -8.805 1.00 33.34 N ATOM 337 CA ARG A 88 13.668 -0.190 -9.988 1.00 63.31 C ATOM 338 C ARG A 88 14.610 1.004 -9.825 1.00 5.33 C ATOM 339 O ARG A 88 15.795 0.919 -10.154 1.00 33.42 O ATOM 340 CB ARG A 88 12.800 0.002 -11.241 1.00 4.10 C ATOM 341 CG ARG A 88 12.022 -1.236 -11.670 1.00 71.42 C ATOM 342 CD ARG A 88 12.912 -2.246 -12.362 1.00 52.34 C ATOM 343 NE ARG A 88 13.413 -1.706 -13.631 1.00 60.23 N ATOM 344 CZ ARG A 88 14.042 -2.388 -14.585 1.00 2.41 C ATOM 345 NH1 ARG A 88 14.311 -3.684 -14.427 1.00 72.25 N ATOM 346 NH2 ARG A 88 14.393 -1.764 -15.708 1.00 34.41 N ATOM 0 H ARG A 88 11.817 -0.291 -9.010 1.00 33.34 H new ATOM 0 HA ARG A 88 14.272 -1.091 -10.098 1.00 63.31 H new ATOM 0 HB2 ARG A 88 12.095 0.813 -11.058 1.00 4.10 H new ATOM 0 HB3 ARG A 88 13.440 0.317 -12.065 1.00 4.10 H new ATOM 0 HG2 ARG A 88 11.560 -1.696 -10.796 1.00 71.42 H new ATOM 0 HG3 ARG A 88 11.214 -0.944 -12.341 1.00 71.42 H new ATOM 0 HD2 ARG A 88 13.750 -2.505 -11.714 1.00 52.34 H new ATOM 0 HD3 ARG A 88 12.355 -3.165 -12.546 1.00 52.34 H new ATOM 0 HE ARG A 88 13.265 -0.711 -13.798 1.00 60.23 H new ATOM 0 HH11 ARG A 88 14.034 -4.161 -13.569 1.00 72.25 H new ATOM 0 HH12 ARG A 88 14.794 -4.198 -15.164 1.00 72.25 H new ATOM 0 HH21 ARG A 88 14.179 -0.774 -15.830 1.00 34.41 H new ATOM 0 HH22 ARG A 88 14.876 -2.276 -16.446 1.00 34.41 H new ATOM 360 N ARG A 89 14.082 2.094 -9.287 1.00 14.25 N ATOM 361 CA ARG A 89 14.846 3.328 -9.072 1.00 45.34 C ATOM 362 C ARG A 89 15.962 3.112 -8.058 1.00 61.45 C ATOM 363 O ARG A 89 17.048 3.678 -8.194 1.00 52.44 O ATOM 364 CB ARG A 89 13.923 4.458 -8.617 1.00 2.34 C ATOM 365 CG ARG A 89 12.835 4.795 -9.619 1.00 3.20 C ATOM 366 CD ARG A 89 11.861 5.801 -9.051 1.00 33.01 C ATOM 367 NE ARG A 89 10.686 5.982 -9.917 1.00 1.11 N ATOM 368 CZ ARG A 89 9.542 6.577 -9.534 1.00 73.44 C ATOM 369 NH1 ARG A 89 9.457 7.165 -8.334 1.00 4.21 N ATOM 370 NH2 ARG A 89 8.501 6.605 -10.365 1.00 35.54 N ATOM 0 H ARG A 89 13.110 2.154 -8.984 1.00 14.25 H new ATOM 0 HA ARG A 89 15.301 3.611 -10.021 1.00 45.34 H new ATOM 0 HB2 ARG A 89 13.460 4.179 -7.671 1.00 2.34 H new ATOM 0 HB3 ARG A 89 14.520 5.350 -8.428 1.00 2.34 H new ATOM 0 HG2 ARG A 89 13.285 5.194 -10.528 1.00 3.20 H new ATOM 0 HG3 ARG A 89 12.302 3.887 -9.900 1.00 3.20 H new ATOM 0 HD2 ARG A 89 11.536 5.473 -8.064 1.00 33.01 H new ATOM 0 HD3 ARG A 89 12.365 6.759 -8.919 1.00 33.01 H new ATOM 0 HE ARG A 89 10.742 5.632 -10.874 1.00 1.11 H new ATOM 0 HH11 ARG A 89 10.261 7.163 -7.707 1.00 4.21 H new ATOM 0 HH12 ARG A 89 8.588 7.615 -8.047 1.00 4.21 H new ATOM 0 HH21 ARG A 89 8.573 6.176 -11.288 1.00 35.54 H new ATOM 0 HH22 ARG A 89 7.632 7.055 -10.078 1.00 35.54 H new ATOM 384 N ASN A 90 15.691 2.291 -7.050 1.00 4.35 N ATOM 385 CA ASN A 90 16.704 1.939 -6.041 1.00 31.41 C ATOM 386 C ASN A 90 17.659 0.904 -6.569 1.00 52.14 C ATOM 387 O ASN A 90 18.823 0.844 -6.155 1.00 41.34 O ATOM 388 CB ASN A 90 16.076 1.419 -4.751 1.00 61.33 C ATOM 389 CG ASN A 90 15.569 2.508 -3.851 1.00 22.14 C ATOM 390 OD1 ASN A 90 16.304 3.017 -3.016 1.00 52.21 O ATOM 391 ND2 ASN A 90 14.332 2.855 -3.983 1.00 35.11 N ATOM 0 H ASN A 90 14.782 1.853 -6.903 1.00 4.35 H new ATOM 0 HA ASN A 90 17.245 2.859 -5.819 1.00 31.41 H new ATOM 0 HB2 ASN A 90 15.251 0.752 -5.001 1.00 61.33 H new ATOM 0 HB3 ASN A 90 16.814 0.826 -4.211 1.00 61.33 H new ATOM 0 HD21 ASN A 90 13.937 3.576 -3.379 1.00 35.11 H new ATOM 0 HD22 ASN A 90 13.750 2.408 -4.691 1.00 35.11 H new ATOM 398 N GLY A 91 17.171 0.090 -7.466 1.00 20.43 N ATOM 399 CA GLY A 91 17.981 -0.923 -8.067 1.00 4.51 C ATOM 400 C GLY A 91 17.677 -2.293 -7.521 1.00 23.05 C ATOM 401 O GLY A 91 18.553 -3.165 -7.487 1.00 11.34 O ATOM 0 H GLY A 91 16.206 0.113 -7.796 1.00 20.43 H new ATOM 0 HA2 GLY A 91 17.822 -0.920 -9.145 1.00 4.51 H new ATOM 0 HA3 GLY A 91 19.033 -0.692 -7.899 1.00 4.51 H new ATOM 405 N HIS A 92 16.453 -2.488 -7.088 1.00 60.31 N ATOM 406 CA HIS A 92 16.026 -3.768 -6.568 1.00 13.52 C ATOM 407 C HIS A 92 15.560 -4.611 -7.733 1.00 41.34 C ATOM 408 O HIS A 92 15.061 -4.073 -8.747 1.00 11.33 O ATOM 409 CB HIS A 92 14.881 -3.632 -5.542 1.00 43.21 C ATOM 410 CG HIS A 92 15.136 -2.692 -4.388 1.00 62.43 C ATOM 411 ND1 HIS A 92 16.378 -2.427 -3.846 1.00 71.43 N ATOM 412 CD2 HIS A 92 14.265 -1.914 -3.701 1.00 33.32 C ATOM 413 CE1 HIS A 92 16.218 -1.519 -2.877 1.00 35.01 C ATOM 414 NE2 HIS A 92 14.958 -1.177 -2.752 1.00 25.31 N ATOM 0 H HIS A 92 15.729 -1.770 -7.086 1.00 60.31 H new ATOM 0 HA HIS A 92 16.866 -4.231 -6.050 1.00 13.52 H new ATOM 0 HB2 HIS A 92 13.987 -3.297 -6.067 1.00 43.21 H new ATOM 0 HB3 HIS A 92 14.662 -4.620 -5.138 1.00 43.21 H new ATOM 0 HD2 HIS A 92 13.198 -1.874 -3.866 1.00 33.32 H new ATOM 0 HE1 HIS A 92 17.021 -1.120 -2.276 1.00 35.01 H new ATOM 0 HE2 HIS A 92 14.567 -0.505 -2.091 1.00 25.31 H new ATOM 422 N ASN A 93 15.718 -5.883 -7.615 1.00 42.53 N ATOM 423 CA ASN A 93 15.388 -6.798 -8.672 1.00 22.14 C ATOM 424 C ASN A 93 14.073 -7.479 -8.404 1.00 3.35 C ATOM 425 O ASN A 93 13.993 -8.440 -7.644 1.00 64.23 O ATOM 426 CB ASN A 93 16.522 -7.821 -8.901 1.00 33.14 C ATOM 427 CG ASN A 93 17.746 -7.209 -9.578 1.00 20.51 C ATOM 428 OD1 ASN A 93 18.006 -6.013 -9.466 1.00 42.14 O ATOM 429 ND2 ASN A 93 18.522 -8.014 -10.250 1.00 51.43 N ATOM 0 H ASN A 93 16.084 -6.331 -6.775 1.00 42.53 H new ATOM 0 HA ASN A 93 15.280 -6.224 -9.592 1.00 22.14 H new ATOM 0 HB2 ASN A 93 16.818 -8.248 -7.943 1.00 33.14 H new ATOM 0 HB3 ASN A 93 16.147 -8.641 -9.513 1.00 33.14 H new ATOM 0 HD21 ASN A 93 19.366 -7.654 -10.697 1.00 51.43 H new ATOM 0 HD22 ASN A 93 18.285 -9.003 -10.329 1.00 51.43 H new ATOM 436 N VAL A 94 13.033 -6.928 -8.968 1.00 11.21 N ATOM 437 CA VAL A 94 11.713 -7.491 -8.862 1.00 11.02 C ATOM 438 C VAL A 94 11.394 -8.156 -10.187 1.00 60.41 C ATOM 439 O VAL A 94 11.518 -7.522 -11.247 1.00 11.12 O ATOM 440 CB VAL A 94 10.645 -6.402 -8.540 1.00 34.51 C ATOM 441 CG1 VAL A 94 9.252 -7.012 -8.404 1.00 51.02 C ATOM 442 CG2 VAL A 94 11.014 -5.650 -7.268 1.00 53.13 C ATOM 0 H VAL A 94 13.077 -6.070 -9.518 1.00 11.21 H new ATOM 0 HA VAL A 94 11.689 -8.210 -8.044 1.00 11.02 H new ATOM 0 HB VAL A 94 10.628 -5.700 -9.374 1.00 34.51 H new ATOM 0 HG11 VAL A 94 8.531 -6.226 -8.179 1.00 51.02 H new ATOM 0 HG12 VAL A 94 8.976 -7.501 -9.338 1.00 51.02 H new ATOM 0 HG13 VAL A 94 9.253 -7.745 -7.597 1.00 51.02 H new ATOM 0 HG21 VAL A 94 10.257 -4.894 -7.060 1.00 53.13 H new ATOM 0 HG22 VAL A 94 11.067 -6.350 -6.434 1.00 53.13 H new ATOM 0 HG23 VAL A 94 11.982 -5.167 -7.399 1.00 53.13 H new ATOM 452 N SER A 95 11.025 -9.401 -10.136 1.00 63.24 N ATOM 453 CA SER A 95 10.744 -10.167 -11.314 1.00 50.14 C ATOM 454 C SER A 95 9.450 -9.677 -11.982 1.00 45.33 C ATOM 455 O SER A 95 8.407 -9.525 -11.319 1.00 32.44 O ATOM 456 CB SER A 95 10.648 -11.635 -10.921 1.00 3.43 C ATOM 457 OG SER A 95 11.819 -12.020 -10.199 1.00 32.54 O ATOM 0 H SER A 95 10.909 -9.920 -9.265 1.00 63.24 H new ATOM 0 HA SER A 95 11.545 -10.042 -12.043 1.00 50.14 H new ATOM 0 HB2 SER A 95 9.761 -11.800 -10.309 1.00 3.43 H new ATOM 0 HB3 SER A 95 10.539 -12.253 -11.812 1.00 3.43 H new ATOM 0 HG SER A 95 11.752 -12.965 -9.947 1.00 32.54 H new ATOM 463 N THR A 96 9.540 -9.384 -13.277 1.00 1.41 N ATOM 464 CA THR A 96 8.399 -8.918 -14.052 1.00 52.43 C ATOM 465 C THR A 96 7.245 -9.930 -14.032 1.00 42.12 C ATOM 466 O THR A 96 6.061 -9.556 -13.997 1.00 45.33 O ATOM 467 CB THR A 96 8.814 -8.562 -15.500 1.00 71.11 C ATOM 468 OG1 THR A 96 9.653 -9.603 -16.055 1.00 1.30 O ATOM 469 CG2 THR A 96 9.556 -7.234 -15.534 1.00 42.43 C ATOM 0 H THR A 96 10.403 -9.463 -13.814 1.00 1.41 H new ATOM 0 HA THR A 96 8.034 -8.007 -13.578 1.00 52.43 H new ATOM 0 HB THR A 96 7.908 -8.475 -16.100 1.00 71.11 H new ATOM 0 HG1 THR A 96 9.906 -9.365 -16.971 1.00 1.30 H new ATOM 0 HG21 THR A 96 9.839 -7.002 -16.561 1.00 42.43 H new ATOM 0 HG22 THR A 96 8.909 -6.446 -15.149 1.00 42.43 H new ATOM 0 HG23 THR A 96 10.452 -7.302 -14.917 1.00 42.43 H new ATOM 477 N ARG A 97 7.594 -11.195 -14.031 1.00 15.44 N ATOM 478 CA ARG A 97 6.636 -12.247 -13.899 1.00 3.43 C ATOM 479 C ARG A 97 6.832 -12.818 -12.518 1.00 22.55 C ATOM 480 O ARG A 97 7.691 -13.674 -12.304 1.00 41.20 O ATOM 481 CB ARG A 97 6.844 -13.346 -14.952 1.00 31.21 C ATOM 482 CG ARG A 97 6.908 -12.848 -16.384 1.00 20.33 C ATOM 483 CD ARG A 97 7.069 -14.000 -17.363 1.00 4.23 C ATOM 484 NE ARG A 97 5.831 -14.785 -17.509 1.00 22.02 N ATOM 485 CZ ARG A 97 5.732 -16.119 -17.451 1.00 64.31 C ATOM 486 NH1 ARG A 97 6.762 -16.861 -17.055 1.00 10.24 N ATOM 487 NH2 ARG A 97 4.581 -16.700 -17.767 1.00 41.10 N ATOM 0 H ARG A 97 8.558 -11.516 -14.123 1.00 15.44 H new ATOM 0 HA ARG A 97 5.628 -11.861 -14.048 1.00 3.43 H new ATOM 0 HB2 ARG A 97 7.768 -13.878 -14.725 1.00 31.21 H new ATOM 0 HB3 ARG A 97 6.032 -14.068 -14.869 1.00 31.21 H new ATOM 0 HG2 ARG A 97 6.000 -12.293 -16.619 1.00 20.33 H new ATOM 0 HG3 ARG A 97 7.743 -12.156 -16.493 1.00 20.33 H new ATOM 0 HD2 ARG A 97 7.366 -13.609 -18.336 1.00 4.23 H new ATOM 0 HD3 ARG A 97 7.873 -14.653 -17.024 1.00 4.23 H new ATOM 0 HE ARG A 97 4.969 -14.264 -17.669 1.00 22.02 H new ATOM 0 HH11 ARG A 97 7.640 -16.415 -16.791 1.00 10.24 H new ATOM 0 HH12 ARG A 97 6.674 -17.876 -17.015 1.00 10.24 H new ATOM 0 HH21 ARG A 97 3.783 -16.131 -18.050 1.00 41.10 H new ATOM 0 HH22 ARG A 97 4.494 -17.715 -17.726 1.00 41.10 H new ATOM 501 N GLY A 98 6.137 -12.270 -11.583 1.00 13.31 N ATOM 502 CA GLY A 98 6.251 -12.683 -10.230 1.00 5.11 C ATOM 503 C GLY A 98 5.612 -11.674 -9.337 1.00 61.44 C ATOM 504 O GLY A 98 5.011 -10.706 -9.825 1.00 21.55 O ATOM 0 H GLY A 98 5.468 -11.516 -11.738 1.00 13.31 H new ATOM 0 HA2 GLY A 98 5.775 -13.654 -10.096 1.00 5.11 H new ATOM 0 HA3 GLY A 98 7.301 -12.804 -9.964 1.00 5.11 H new ATOM 508 N ARG A 99 5.757 -11.852 -8.067 1.00 15.53 N ATOM 509 CA ARG A 99 5.157 -10.966 -7.102 1.00 2.30 C ATOM 510 C ARG A 99 6.155 -9.910 -6.700 1.00 45.05 C ATOM 511 O ARG A 99 7.278 -9.875 -7.211 1.00 31.41 O ATOM 512 CB ARG A 99 4.733 -11.740 -5.855 1.00 22.04 C ATOM 513 CG ARG A 99 3.711 -12.822 -6.101 1.00 73.43 C ATOM 514 CD ARG A 99 3.362 -13.523 -4.804 1.00 13.31 C ATOM 515 NE ARG A 99 2.344 -14.559 -4.976 1.00 51.41 N ATOM 516 CZ ARG A 99 2.153 -15.585 -4.132 1.00 44.42 C ATOM 517 NH1 ARG A 99 2.975 -15.759 -3.090 1.00 40.51 N ATOM 518 NH2 ARG A 99 1.165 -16.444 -4.345 1.00 15.45 N ATOM 0 H ARG A 99 6.295 -12.616 -7.658 1.00 15.53 H new ATOM 0 HA ARG A 99 4.279 -10.505 -7.555 1.00 2.30 H new ATOM 0 HB2 ARG A 99 5.618 -12.191 -5.405 1.00 22.04 H new ATOM 0 HB3 ARG A 99 4.329 -11.036 -5.127 1.00 22.04 H new ATOM 0 HG2 ARG A 99 2.813 -12.389 -6.541 1.00 73.43 H new ATOM 0 HG3 ARG A 99 4.102 -13.544 -6.818 1.00 73.43 H new ATOM 0 HD2 ARG A 99 4.263 -13.971 -4.385 1.00 13.31 H new ATOM 0 HD3 ARG A 99 3.007 -12.787 -4.083 1.00 13.31 H new ATOM 0 HE ARG A 99 1.737 -14.498 -5.794 1.00 51.41 H new ATOM 0 HH11 ARG A 99 3.748 -15.111 -2.936 1.00 40.51 H new ATOM 0 HH12 ARG A 99 2.828 -16.539 -2.450 1.00 40.51 H new ATOM 0 HH21 ARG A 99 0.550 -16.325 -5.150 1.00 15.45 H new ATOM 0 HH22 ARG A 99 1.020 -17.224 -3.704 1.00 15.45 H new ATOM 532 N ILE A 100 5.754 -9.050 -5.822 1.00 63.11 N ATOM 533 CA ILE A 100 6.646 -8.090 -5.270 1.00 62.22 C ATOM 534 C ILE A 100 7.057 -8.606 -3.907 1.00 63.31 C ATOM 535 O ILE A 100 6.193 -9.088 -3.151 1.00 3.24 O ATOM 536 CB ILE A 100 5.967 -6.713 -5.079 1.00 62.02 C ATOM 537 CG1 ILE A 100 5.359 -6.213 -6.388 1.00 32.24 C ATOM 538 CG2 ILE A 100 6.979 -5.702 -4.539 1.00 51.35 C ATOM 539 CD1 ILE A 100 4.581 -4.923 -6.246 1.00 32.30 C ATOM 0 H ILE A 100 4.799 -8.995 -5.469 1.00 63.11 H new ATOM 0 HA ILE A 100 7.491 -7.956 -5.945 1.00 62.22 H new ATOM 0 HB ILE A 100 5.158 -6.826 -4.357 1.00 62.02 H new ATOM 0 HG12 ILE A 100 6.157 -6.067 -7.116 1.00 32.24 H new ATOM 0 HG13 ILE A 100 4.699 -6.982 -6.789 1.00 32.24 H new ATOM 0 HG21 ILE A 100 6.493 -4.735 -4.407 1.00 51.35 H new ATOM 0 HG22 ILE A 100 7.363 -6.049 -3.580 1.00 51.35 H new ATOM 0 HG23 ILE A 100 7.804 -5.600 -5.245 1.00 51.35 H new ATOM 0 HD11 ILE A 100 4.180 -4.631 -7.217 1.00 32.30 H new ATOM 0 HD12 ILE A 100 3.761 -5.068 -5.543 1.00 32.30 H new ATOM 0 HD13 ILE A 100 5.241 -4.139 -5.876 1.00 32.30 H new ATOM 551 N PRO A 101 8.360 -8.609 -3.593 1.00 74.30 N ATOM 552 CA PRO A 101 8.831 -8.950 -2.264 1.00 60.32 C ATOM 553 C PRO A 101 8.159 -8.080 -1.225 1.00 1.35 C ATOM 554 O PRO A 101 8.133 -6.850 -1.351 1.00 33.43 O ATOM 555 CB PRO A 101 10.329 -8.650 -2.322 1.00 63.15 C ATOM 556 CG PRO A 101 10.681 -8.776 -3.757 1.00 14.22 C ATOM 557 CD PRO A 101 9.474 -8.324 -4.518 1.00 54.50 C ATOM 0 HA PRO A 101 8.615 -9.983 -1.990 1.00 60.32 H new ATOM 0 HB2 PRO A 101 10.548 -7.650 -1.947 1.00 63.15 H new ATOM 0 HB3 PRO A 101 10.898 -9.351 -1.711 1.00 63.15 H new ATOM 0 HG2 PRO A 101 11.549 -8.163 -4.001 1.00 14.22 H new ATOM 0 HG3 PRO A 101 10.937 -9.805 -4.007 1.00 14.22 H new ATOM 0 HD2 PRO A 101 9.529 -7.264 -4.766 1.00 54.50 H new ATOM 0 HD3 PRO A 101 9.365 -8.866 -5.457 1.00 54.50 H new ATOM 565 N ALA A 102 7.601 -8.718 -0.220 1.00 72.32 N ATOM 566 CA ALA A 102 6.941 -8.041 0.889 1.00 13.25 C ATOM 567 C ALA A 102 7.936 -7.134 1.583 1.00 21.11 C ATOM 568 O ALA A 102 7.585 -6.082 2.095 1.00 15.01 O ATOM 569 CB ALA A 102 6.364 -9.058 1.864 1.00 51.12 C ATOM 0 H ALA A 102 7.589 -9.735 -0.143 1.00 72.32 H new ATOM 0 HA ALA A 102 6.116 -7.439 0.508 1.00 13.25 H new ATOM 0 HB1 ALA A 102 5.875 -8.536 2.686 1.00 51.12 H new ATOM 0 HB2 ALA A 102 5.637 -9.685 1.348 1.00 51.12 H new ATOM 0 HB3 ALA A 102 7.167 -9.682 2.257 1.00 51.12 H new ATOM 575 N ASP A 103 9.191 -7.555 1.550 1.00 44.00 N ATOM 576 CA ASP A 103 10.318 -6.779 2.044 1.00 42.02 C ATOM 577 C ASP A 103 10.401 -5.461 1.299 1.00 35.25 C ATOM 578 O ASP A 103 10.554 -4.407 1.912 1.00 13.15 O ATOM 579 CB ASP A 103 11.614 -7.563 1.846 1.00 70.11 C ATOM 580 CG ASP A 103 12.852 -6.781 2.223 1.00 74.24 C ATOM 581 OD1 ASP A 103 13.263 -6.830 3.396 1.00 15.31 O ATOM 582 OD2 ASP A 103 13.463 -6.137 1.344 1.00 65.42 O ATOM 0 H ASP A 103 9.460 -8.463 1.172 1.00 44.00 H new ATOM 0 HA ASP A 103 10.176 -6.583 3.107 1.00 42.02 H new ATOM 0 HB2 ASP A 103 11.573 -8.474 2.442 1.00 70.11 H new ATOM 0 HB3 ASP A 103 11.690 -7.868 0.802 1.00 70.11 H new ATOM 587 N VAL A 104 10.238 -5.531 -0.021 1.00 62.44 N ATOM 588 CA VAL A 104 10.267 -4.343 -0.872 1.00 52.45 C ATOM 589 C VAL A 104 9.064 -3.451 -0.577 1.00 54.45 C ATOM 590 O VAL A 104 9.199 -2.245 -0.447 1.00 11.03 O ATOM 591 CB VAL A 104 10.320 -4.717 -2.391 1.00 11.44 C ATOM 592 CG1 VAL A 104 10.042 -3.510 -3.278 1.00 23.05 C ATOM 593 CG2 VAL A 104 11.681 -5.289 -2.739 1.00 15.53 C ATOM 0 H VAL A 104 10.084 -6.403 -0.527 1.00 62.44 H new ATOM 0 HA VAL A 104 11.179 -3.792 -0.642 1.00 52.45 H new ATOM 0 HB VAL A 104 9.545 -5.462 -2.572 1.00 11.44 H new ATOM 0 HG11 VAL A 104 10.088 -3.810 -4.325 1.00 23.05 H new ATOM 0 HG12 VAL A 104 9.050 -3.116 -3.056 1.00 23.05 H new ATOM 0 HG13 VAL A 104 10.789 -2.739 -3.088 1.00 23.05 H new ATOM 0 HG21 VAL A 104 11.708 -5.546 -3.798 1.00 15.53 H new ATOM 0 HG22 VAL A 104 12.452 -4.549 -2.526 1.00 15.53 H new ATOM 0 HG23 VAL A 104 11.863 -6.184 -2.144 1.00 15.53 H new ATOM 603 N ILE A 105 7.905 -4.065 -0.435 1.00 12.25 N ATOM 604 CA ILE A 105 6.671 -3.339 -0.135 1.00 14.40 C ATOM 605 C ILE A 105 6.787 -2.635 1.217 1.00 74.32 C ATOM 606 O ILE A 105 6.478 -1.448 1.350 1.00 41.02 O ATOM 607 CB ILE A 105 5.449 -4.294 -0.133 1.00 73.31 C ATOM 608 CG1 ILE A 105 5.320 -4.971 -1.502 1.00 61.41 C ATOM 609 CG2 ILE A 105 4.162 -3.540 0.222 1.00 3.40 C ATOM 610 CD1 ILE A 105 4.202 -5.992 -1.594 1.00 33.42 C ATOM 0 H ILE A 105 7.785 -5.074 -0.522 1.00 12.25 H new ATOM 0 HA ILE A 105 6.520 -2.592 -0.915 1.00 14.40 H new ATOM 0 HB ILE A 105 5.605 -5.058 0.628 1.00 73.31 H new ATOM 0 HG12 ILE A 105 5.158 -4.204 -2.259 1.00 61.41 H new ATOM 0 HG13 ILE A 105 6.264 -5.461 -1.742 1.00 61.41 H new ATOM 0 HG21 ILE A 105 3.321 -4.233 0.216 1.00 3.40 H new ATOM 0 HG22 ILE A 105 4.261 -3.098 1.213 1.00 3.40 H new ATOM 0 HG23 ILE A 105 3.988 -2.752 -0.511 1.00 3.40 H new ATOM 0 HD11 ILE A 105 4.183 -6.421 -2.596 1.00 33.42 H new ATOM 0 HD12 ILE A 105 4.371 -6.783 -0.863 1.00 33.42 H new ATOM 0 HD13 ILE A 105 3.248 -5.506 -1.389 1.00 33.42 H new ATOM 622 N ASP A 106 7.291 -3.354 2.193 1.00 64.30 N ATOM 623 CA ASP A 106 7.466 -2.827 3.542 1.00 34.33 C ATOM 624 C ASP A 106 8.501 -1.726 3.547 1.00 1.14 C ATOM 625 O ASP A 106 8.312 -0.697 4.176 1.00 61.14 O ATOM 626 CB ASP A 106 7.852 -3.952 4.503 1.00 14.30 C ATOM 627 CG ASP A 106 8.326 -3.460 5.845 1.00 64.03 C ATOM 628 OD1 ASP A 106 7.501 -3.109 6.701 1.00 52.11 O ATOM 629 OD2 ASP A 106 9.547 -3.463 6.074 1.00 62.14 O ATOM 0 H ASP A 106 7.594 -4.322 2.082 1.00 64.30 H new ATOM 0 HA ASP A 106 6.521 -2.401 3.881 1.00 34.33 H new ATOM 0 HB2 ASP A 106 6.992 -4.606 4.648 1.00 14.30 H new ATOM 0 HB3 ASP A 106 8.638 -4.554 4.048 1.00 14.30 H new ATOM 634 N ALA A 107 9.567 -1.930 2.795 1.00 72.52 N ATOM 635 CA ALA A 107 10.610 -0.933 2.656 1.00 32.54 C ATOM 636 C ALA A 107 10.047 0.319 1.998 1.00 42.02 C ATOM 637 O ALA A 107 10.312 1.417 2.434 1.00 70.11 O ATOM 638 CB ALA A 107 11.764 -1.490 1.844 1.00 22.24 C ATOM 0 H ALA A 107 9.733 -2.787 2.267 1.00 72.52 H new ATOM 0 HA ALA A 107 10.983 -0.669 3.646 1.00 32.54 H new ATOM 0 HB1 ALA A 107 12.540 -0.731 1.747 1.00 22.24 H new ATOM 0 HB2 ALA A 107 12.174 -2.366 2.347 1.00 22.24 H new ATOM 0 HB3 ALA A 107 11.408 -1.774 0.853 1.00 22.24 H new ATOM 644 N TYR A 108 9.229 0.118 0.971 1.00 10.42 N ATOM 645 CA TYR A 108 8.561 1.199 0.247 1.00 55.41 C ATOM 646 C TYR A 108 7.683 2.025 1.188 1.00 71.30 C ATOM 647 O TYR A 108 7.642 3.257 1.099 1.00 52.34 O ATOM 648 CB TYR A 108 7.712 0.611 -0.906 1.00 35.44 C ATOM 649 CG TYR A 108 6.856 1.618 -1.649 1.00 20.31 C ATOM 650 CD1 TYR A 108 7.379 2.372 -2.676 1.00 41.24 C ATOM 651 CD2 TYR A 108 5.522 1.813 -1.308 1.00 51.40 C ATOM 652 CE1 TYR A 108 6.608 3.296 -3.348 1.00 15.10 C ATOM 653 CE2 TYR A 108 4.740 2.730 -1.974 1.00 3.34 C ATOM 654 CZ TYR A 108 5.289 3.473 -2.993 1.00 43.11 C ATOM 655 OH TYR A 108 4.518 4.414 -3.650 1.00 2.31 O ATOM 0 H TYR A 108 9.007 -0.810 0.612 1.00 10.42 H new ATOM 0 HA TYR A 108 9.321 1.860 -0.170 1.00 55.41 H new ATOM 0 HB2 TYR A 108 8.380 0.128 -1.619 1.00 35.44 H new ATOM 0 HB3 TYR A 108 7.064 -0.165 -0.500 1.00 35.44 H new ATOM 0 HD1 TYR A 108 8.412 2.237 -2.960 1.00 41.24 H new ATOM 0 HD2 TYR A 108 5.091 1.234 -0.505 1.00 51.40 H new ATOM 0 HE1 TYR A 108 7.036 3.879 -4.150 1.00 15.10 H new ATOM 0 HE2 TYR A 108 3.704 2.865 -1.699 1.00 3.34 H new ATOM 0 HH TYR A 108 3.572 4.262 -3.445 1.00 2.31 H new ATOM 665 N HIS A 109 6.983 1.344 2.067 1.00 12.24 N ATOM 666 CA HIS A 109 6.111 1.992 3.032 1.00 35.10 C ATOM 667 C HIS A 109 6.880 2.636 4.181 1.00 11.41 C ATOM 668 O HIS A 109 6.480 3.678 4.691 1.00 54.50 O ATOM 669 CB HIS A 109 5.021 1.031 3.544 1.00 2.22 C ATOM 670 CG HIS A 109 3.875 0.825 2.579 1.00 1.24 C ATOM 671 ND1 HIS A 109 2.635 1.434 2.705 1.00 13.32 N ATOM 672 CD2 HIS A 109 3.789 0.053 1.470 1.00 33.24 C ATOM 673 CE1 HIS A 109 1.863 1.023 1.697 1.00 55.23 C ATOM 674 NE2 HIS A 109 2.515 0.179 0.916 1.00 0.15 N ATOM 0 H HIS A 109 6.999 0.327 2.137 1.00 12.24 H new ATOM 0 HA HIS A 109 5.613 2.805 2.503 1.00 35.10 H new ATOM 0 HB2 HIS A 109 5.477 0.065 3.761 1.00 2.22 H new ATOM 0 HB3 HIS A 109 4.625 1.416 4.484 1.00 2.22 H new ATOM 0 HD2 HIS A 109 4.583 -0.564 1.076 1.00 33.24 H new ATOM 0 HE1 HIS A 109 0.842 1.338 1.540 1.00 55.23 H new ATOM 0 HE2 HIS A 109 2.160 -0.285 0.080 1.00 0.15 H new ATOM 682 N ALA A 110 7.982 2.032 4.578 1.00 62.42 N ATOM 683 CA ALA A 110 8.811 2.576 5.652 1.00 20.55 C ATOM 684 C ALA A 110 9.668 3.739 5.149 1.00 61.43 C ATOM 685 O ALA A 110 10.142 4.579 5.932 1.00 2.20 O ATOM 686 CB ALA A 110 9.689 1.485 6.255 1.00 34.11 C ATOM 0 H ALA A 110 8.331 1.162 4.176 1.00 62.42 H new ATOM 0 HA ALA A 110 8.149 2.957 6.429 1.00 20.55 H new ATOM 0 HB1 ALA A 110 10.299 1.908 7.053 1.00 34.11 H new ATOM 0 HB2 ALA A 110 9.059 0.694 6.661 1.00 34.11 H new ATOM 0 HB3 ALA A 110 10.338 1.072 5.483 1.00 34.11 H new ATOM 692 N ALA A 111 9.883 3.773 3.857 1.00 64.51 N ATOM 693 CA ALA A 111 10.643 4.819 3.227 1.00 22.12 C ATOM 694 C ALA A 111 9.784 6.042 3.006 1.00 0.31 C ATOM 695 O ALA A 111 8.745 5.980 2.359 1.00 22.04 O ATOM 696 CB ALA A 111 11.217 4.345 1.904 1.00 54.53 C ATOM 0 H ALA A 111 9.531 3.068 3.209 1.00 64.51 H new ATOM 0 HA ALA A 111 11.466 5.082 3.891 1.00 22.12 H new ATOM 0 HB1 ALA A 111 11.788 5.152 1.445 1.00 54.53 H new ATOM 0 HB2 ALA A 111 11.871 3.490 2.077 1.00 54.53 H new ATOM 0 HB3 ALA A 111 10.405 4.052 1.239 1.00 54.53 H new ATOM 702 N ASP A 112 10.206 7.134 3.555 1.00 31.13 N ATOM 703 CA ASP A 112 9.531 8.395 3.397 1.00 74.41 C ATOM 704 C ASP A 112 10.601 9.431 3.347 1.00 44.12 C ATOM 705 O ASP A 112 11.265 9.635 4.382 1.00 1.43 O ATOM 706 CB ASP A 112 8.578 8.681 4.573 1.00 53.24 C ATOM 707 CG ASP A 112 7.708 9.917 4.351 1.00 21.32 C ATOM 708 OD1 ASP A 112 6.477 9.757 4.077 1.00 34.24 O ATOM 709 OD2 ASP A 112 8.209 11.064 4.452 1.00 23.04 O ATOM 710 OXT ASP A 112 10.844 10.017 2.272 1.00 35.44 O ATOM 0 H ASP A 112 11.042 7.183 4.137 1.00 31.13 H new ATOM 0 HA ASP A 112 8.920 8.390 2.494 1.00 74.41 H new ATOM 0 HB2 ASP A 112 7.935 7.815 4.731 1.00 53.24 H new ATOM 0 HB3 ASP A 112 9.163 8.814 5.483 1.00 53.24 H new TER 715 ASP A 112