USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -158:sc= -0.0249 (180deg=-0.238) USER MOD Single : A 6 ASN : amide:sc= -0.221 K(o=-0.22,f=0.4) 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 180:sc= 0.0572 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.973 K(o=-0.97,f=-2.3) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 8.479 10.068 1.464 1.00 34.53 N ATOM 2 CA ARG A 1 9.459 9.292 2.215 1.00 51.03 C ATOM 3 C ARG A 1 9.664 7.918 1.583 1.00 1.22 C ATOM 4 O ARG A 1 9.288 6.897 2.159 1.00 54.03 O ATOM 5 CB ARG A 1 9.011 9.135 3.669 1.00 23.11 C ATOM 6 CG ARG A 1 10.149 8.816 4.625 1.00 31.43 C ATOM 7 CD ARG A 1 9.865 9.340 6.024 1.00 13.40 C ATOM 8 NE ARG A 1 10.113 10.776 6.131 1.00 74.40 N ATOM 9 CZ ARG A 1 9.653 11.529 7.124 1.00 74.13 C ATOM 10 NH1 ARG A 1 8.925 10.986 8.090 1.00 20.00 N ATOM 11 NH2 ARG A 1 9.921 12.828 7.151 1.00 14.25 N ATOM 0 H1 ARG A 1 8.356 10.998 1.912 1.00 34.53 H new ATOM 0 H2 ARG A 1 8.812 10.196 0.487 1.00 34.53 H new ATOM 0 H3 ARG A 1 7.569 9.564 1.457 1.00 34.53 H new ATOM 0 HA ARG A 1 10.407 9.829 2.190 1.00 51.03 H new ATOM 0 HB2 ARG A 1 8.524 10.055 3.992 1.00 23.11 H new ATOM 0 HB3 ARG A 1 8.265 8.342 3.727 1.00 23.11 H new ATOM 0 HG2 ARG A 1 10.302 7.737 4.663 1.00 31.43 H new ATOM 0 HG3 ARG A 1 11.074 9.256 4.251 1.00 31.43 H new ATOM 0 HD2 ARG A 1 8.828 9.131 6.286 1.00 13.40 H new ATOM 0 HD3 ARG A 1 10.489 8.810 6.743 1.00 13.40 H new ATOM 0 HE ARG A 1 10.670 11.225 5.404 1.00 74.40 H new ATOM 0 HH11 ARG A 1 8.717 9.988 8.072 1.00 20.00 H new ATOM 0 HH12 ARG A 1 8.573 11.567 8.851 1.00 20.00 H new ATOM 0 HH21 ARG A 1 10.480 13.249 6.409 1.00 14.25 H new ATOM 0 HH22 ARG A 1 9.568 13.406 7.914 1.00 14.25 H new ATOM 25 N ARG A 2 10.263 7.901 0.397 1.00 53.53 N ATOM 26 CA ARG A 2 10.516 6.654 -0.314 1.00 21.24 C ATOM 27 C ARG A 2 11.821 6.016 0.156 1.00 54.32 C ATOM 28 O ARG A 2 12.888 6.286 -0.394 1.00 42.22 O ATOM 29 CB ARG A 2 10.572 6.903 -1.822 1.00 13.11 C ATOM 30 CG ARG A 2 9.262 7.408 -2.405 1.00 33.35 C ATOM 31 CD ARG A 2 9.092 6.974 -3.852 1.00 43.33 C ATOM 32 NE ARG A 2 9.064 8.114 -4.765 1.00 54.10 N ATOM 33 CZ ARG A 2 8.837 8.006 -6.069 1.00 75.53 C ATOM 34 NH1 ARG A 2 8.619 6.815 -6.611 1.00 0.01 N ATOM 35 NH2 ARG A 2 8.826 9.089 -6.835 1.00 1.44 N ATOM 0 H ARG A 2 10.582 8.737 -0.092 1.00 53.53 H new ATOM 0 HA ARG A 2 9.697 5.969 -0.097 1.00 21.24 H new ATOM 0 HB2 ARG A 2 11.357 7.629 -2.033 1.00 13.11 H new ATOM 0 HB3 ARG A 2 10.850 5.977 -2.325 1.00 13.11 H new ATOM 0 HG2 ARG A 2 8.429 7.032 -1.811 1.00 33.35 H new ATOM 0 HG3 ARG A 2 9.231 8.496 -2.344 1.00 33.35 H new ATOM 0 HD2 ARG A 2 9.909 6.308 -4.129 1.00 43.33 H new ATOM 0 HD3 ARG A 2 8.168 6.405 -3.954 1.00 43.33 H new ATOM 0 HE ARG A 2 9.228 9.044 -4.380 1.00 54.10 H new ATOM 0 HH11 ARG A 2 8.625 5.980 -6.026 1.00 0.01 H new ATOM 0 HH12 ARG A 2 8.445 6.735 -7.613 1.00 0.01 H new ATOM 0 HH21 ARG A 2 8.992 10.007 -6.423 1.00 1.44 H new ATOM 0 HH22 ARG A 2 8.651 9.004 -7.836 1.00 1.44 H new ATOM 49 N SER A 3 11.726 5.170 1.176 1.00 31.41 N ATOM 50 CA SER A 3 12.899 4.497 1.723 1.00 74.04 C ATOM 51 C SER A 3 12.488 3.330 2.615 1.00 25.34 C ATOM 52 O SER A 3 13.113 2.269 2.594 1.00 33.24 O ATOM 53 CB SER A 3 13.755 5.485 2.517 1.00 65.33 C ATOM 54 OG SER A 3 14.875 4.837 3.096 1.00 10.53 O ATOM 0 H SER A 3 10.849 4.934 1.641 1.00 31.41 H new ATOM 0 HA SER A 3 13.485 4.107 0.891 1.00 74.04 H new ATOM 0 HB2 SER A 3 14.094 6.287 1.861 1.00 65.33 H new ATOM 0 HB3 SER A 3 13.153 5.946 3.300 1.00 65.33 H new ATOM 0 HG SER A 3 15.408 5.490 3.597 1.00 10.53 H new ATOM 60 N ARG A 4 11.435 3.534 3.399 1.00 12.20 N ATOM 61 CA ARG A 4 10.941 2.500 4.301 1.00 40.34 C ATOM 62 C ARG A 4 9.977 1.564 3.578 1.00 61.20 C ATOM 63 O ARG A 4 8.852 1.345 4.028 1.00 40.33 O ATOM 64 CB ARG A 4 10.245 3.135 5.506 1.00 21.21 C ATOM 65 CG ARG A 4 11.186 3.907 6.416 1.00 24.21 C ATOM 66 CD ARG A 4 11.598 3.079 7.624 1.00 73.15 C ATOM 67 NE ARG A 4 12.816 3.588 8.247 1.00 65.23 N ATOM 68 CZ ARG A 4 14.032 3.399 7.746 1.00 61.14 C ATOM 69 NH1 ARG A 4 14.190 2.717 6.620 1.00 60.14 N ATOM 70 NH2 ARG A 4 15.093 3.893 8.371 1.00 50.42 N ATOM 0 H ARG A 4 10.907 4.406 3.428 1.00 12.20 H new ATOM 0 HA ARG A 4 11.794 1.917 4.648 1.00 40.34 H new ATOM 0 HB2 ARG A 4 9.464 3.807 5.151 1.00 21.21 H new ATOM 0 HB3 ARG A 4 9.754 2.353 6.085 1.00 21.21 H new ATOM 0 HG2 ARG A 4 12.074 4.203 5.857 1.00 24.21 H new ATOM 0 HG3 ARG A 4 10.700 4.823 6.750 1.00 24.21 H new ATOM 0 HD2 ARG A 4 10.790 3.078 8.355 1.00 73.15 H new ATOM 0 HD3 ARG A 4 11.752 2.044 7.318 1.00 73.15 H new ATOM 0 HE ARG A 4 12.729 4.118 9.114 1.00 65.23 H new ATOM 0 HH11 ARG A 4 13.377 2.336 6.136 1.00 60.14 H new ATOM 0 HH12 ARG A 4 15.125 2.573 6.238 1.00 60.14 H new ATOM 0 HH21 ARG A 4 14.976 4.419 9.237 1.00 50.42 H new ATOM 0 HH22 ARG A 4 16.026 3.747 7.985 1.00 50.42 H new ATOM 84 N LYS A 5 10.426 1.013 2.455 1.00 55.41 N ATOM 85 CA LYS A 5 9.605 0.100 1.669 1.00 34.21 C ATOM 86 C LYS A 5 10.365 -0.398 0.444 1.00 32.11 C ATOM 87 O LYS A 5 9.790 -0.558 -0.632 1.00 2.31 O ATOM 88 CB LYS A 5 8.310 0.791 1.233 1.00 25.34 C ATOM 89 CG LYS A 5 7.082 -0.097 1.338 1.00 43.24 C ATOM 90 CD LYS A 5 6.279 -0.092 0.047 1.00 4.45 C ATOM 91 CE LYS A 5 5.160 0.937 0.092 1.00 72.00 C ATOM 92 NZ LYS A 5 4.088 0.549 1.050 1.00 1.14 N ATOM 0 H LYS A 5 11.355 1.183 2.069 1.00 55.41 H new ATOM 0 HA LYS A 5 9.359 -0.757 2.295 1.00 34.21 H new ATOM 0 HB2 LYS A 5 8.159 1.680 1.845 1.00 25.34 H new ATOM 0 HB3 LYS A 5 8.417 1.128 0.202 1.00 25.34 H new ATOM 0 HG2 LYS A 5 7.388 -1.116 1.574 1.00 43.24 H new ATOM 0 HG3 LYS A 5 6.453 0.245 2.160 1.00 43.24 H new ATOM 0 HD2 LYS A 5 6.939 0.123 -0.793 1.00 4.45 H new ATOM 0 HD3 LYS A 5 5.858 -1.082 -0.125 1.00 4.45 H new ATOM 0 HE2 LYS A 5 5.569 1.906 0.378 1.00 72.00 H new ATOM 0 HE3 LYS A 5 4.733 1.053 -0.904 1.00 72.00 H new ATOM 0 HZ1 LYS A 5 3.205 1.037 0.799 1.00 1.14 H new ATOM 0 HZ2 LYS A 5 3.939 -0.479 1.007 1.00 1.14 H new ATOM 0 HZ3 LYS A 5 4.370 0.818 2.014 1.00 1.14 H new ATOM 106 N ASN A 6 11.660 -0.643 0.616 1.00 32.00 N ATOM 107 CA ASN A 6 12.498 -1.124 -0.476 1.00 43.00 C ATOM 108 C ASN A 6 13.934 -1.339 -0.006 1.00 34.54 C ATOM 109 O ASN A 6 14.615 -2.257 -0.459 1.00 65.42 O ATOM 110 CB ASN A 6 12.475 -0.131 -1.640 1.00 31.20 C ATOM 111 CG ASN A 6 11.910 -0.741 -2.908 1.00 50.35 C ATOM 112 OD1 ASN A 6 10.923 -1.475 -2.871 1.00 72.32 O ATOM 113 ND2 ASN A 6 12.536 -0.438 -4.040 1.00 12.21 N ATOM 0 H ASN A 6 12.151 -0.516 1.501 1.00 32.00 H new ATOM 0 HA ASN A 6 12.097 -2.080 -0.814 1.00 43.00 H new ATOM 0 HB2 ASN A 6 11.879 0.738 -1.361 1.00 31.20 H new ATOM 0 HB3 ASN A 6 13.487 0.225 -1.831 1.00 31.20 H new ATOM 0 HD21 ASN A 6 12.202 -0.818 -4.925 1.00 12.21 H new ATOM 0 HD22 ASN A 6 13.351 0.175 -4.024 1.00 12.21 H new ATOM 120 N GLY A 7 14.386 -0.486 0.908 1.00 34.04 N ATOM 121 CA GLY A 7 15.737 -0.600 1.426 1.00 73.02 C ATOM 122 C GLY A 7 15.839 -1.595 2.565 1.00 43.11 C ATOM 123 O GLY A 7 16.154 -1.223 3.696 1.00 72.11 O ATOM 0 H GLY A 7 13.841 0.282 1.299 1.00 34.04 H new ATOM 0 HA2 GLY A 7 16.407 -0.903 0.621 1.00 73.02 H new ATOM 0 HA3 GLY A 7 16.075 0.378 1.770 1.00 73.02 H new ATOM 127 N ILE A 8 15.572 -2.862 2.267 1.00 10.04 N ATOM 128 CA ILE A 8 15.635 -3.913 3.276 1.00 44.42 C ATOM 129 C ILE A 8 17.047 -4.054 3.835 1.00 41.52 C ATOM 130 O ILE A 8 17.248 -4.059 5.048 1.00 11.35 O ATOM 131 CB ILE A 8 15.184 -5.270 2.704 1.00 12.52 C ATOM 132 CG1 ILE A 8 13.803 -5.141 2.057 1.00 64.00 C ATOM 133 CG2 ILE A 8 15.165 -6.326 3.799 1.00 3.31 C ATOM 134 CD1 ILE A 8 13.804 -5.423 0.571 1.00 61.31 C ATOM 0 H ILE A 8 15.310 -3.186 1.336 1.00 10.04 H new ATOM 0 HA ILE A 8 14.956 -3.622 4.078 1.00 44.42 H new ATOM 0 HB ILE A 8 15.896 -5.580 1.939 1.00 12.52 H new ATOM 0 HG12 ILE A 8 13.115 -5.828 2.549 1.00 64.00 H new ATOM 0 HG13 ILE A 8 13.423 -4.134 2.227 1.00 64.00 H new ATOM 0 HG21 ILE A 8 14.844 -7.280 3.379 1.00 3.31 H new ATOM 0 HG22 ILE A 8 16.165 -6.432 4.219 1.00 3.31 H new ATOM 0 HG23 ILE A 8 14.472 -6.024 4.584 1.00 3.31 H new ATOM 0 HD11 ILE A 8 12.793 -5.313 0.179 1.00 61.31 H new ATOM 0 HD12 ILE A 8 14.467 -4.719 0.068 1.00 61.31 H new ATOM 0 HD13 ILE A 8 14.153 -6.440 0.394 1.00 61.31 H new ATOM 146 N GLY A 9 18.024 -4.166 2.940 1.00 71.14 N ATOM 147 CA GLY A 9 19.405 -4.304 3.362 1.00 3.34 C ATOM 148 C GLY A 9 20.330 -3.342 2.643 1.00 64.21 C ATOM 149 O GLY A 9 21.539 -3.567 2.574 1.00 71.02 O ATOM 0 H GLY A 9 17.883 -4.164 1.930 1.00 71.14 H new ATOM 0 HA2 GLY A 9 19.472 -4.133 4.436 1.00 3.34 H new ATOM 0 HA3 GLY A 9 19.737 -5.326 3.180 1.00 3.34 H new ATOM 153 N TYR A 10 19.763 -2.269 2.105 1.00 55.25 N ATOM 154 CA TYR A 10 20.544 -1.272 1.383 1.00 50.41 C ATOM 155 C TYR A 10 21.349 -0.407 2.348 1.00 14.24 C ATOM 156 O TYR A 10 22.578 -0.377 2.296 1.00 73.12 O ATOM 157 CB TYR A 10 19.626 -0.390 0.535 1.00 51.32 C ATOM 158 CG TYR A 10 19.162 -1.051 -0.743 1.00 72.51 C ATOM 159 CD1 TYR A 10 18.353 -2.181 -0.709 1.00 52.34 C ATOM 160 CD2 TYR A 10 19.533 -0.548 -1.984 1.00 31.42 C ATOM 161 CE1 TYR A 10 17.927 -2.789 -1.874 1.00 72.22 C ATOM 162 CE2 TYR A 10 19.110 -1.149 -3.154 1.00 25.54 C ATOM 163 CZ TYR A 10 18.308 -2.270 -3.094 1.00 11.43 C ATOM 164 OH TYR A 10 17.886 -2.872 -4.257 1.00 21.12 O ATOM 0 H TYR A 10 18.764 -2.067 2.155 1.00 55.25 H new ATOM 0 HA TYR A 10 21.239 -1.797 0.728 1.00 50.41 H new ATOM 0 HB2 TYR A 10 18.754 -0.112 1.128 1.00 51.32 H new ATOM 0 HB3 TYR A 10 20.150 0.533 0.287 1.00 51.32 H new ATOM 0 HD1 TYR A 10 18.053 -2.590 0.244 1.00 52.34 H new ATOM 0 HD2 TYR A 10 20.163 0.328 -2.035 1.00 31.42 H new ATOM 0 HE1 TYR A 10 17.299 -3.666 -1.830 1.00 72.22 H new ATOM 0 HE2 TYR A 10 19.406 -0.743 -4.110 1.00 25.54 H new ATOM 0 HH TYR A 10 18.242 -2.381 -5.027 1.00 21.12 H new ATOM 174 N ALA A 11 20.645 0.295 3.230 1.00 10.45 N ATOM 175 CA ALA A 11 21.292 1.159 4.210 1.00 22.13 C ATOM 176 C ALA A 11 22.043 0.339 5.254 1.00 34.21 C ATOM 177 O ALA A 11 23.221 0.581 5.518 1.00 72.04 O ATOM 178 CB ALA A 11 20.265 2.058 4.882 1.00 53.24 C ATOM 0 H ALA A 11 19.627 0.282 3.286 1.00 10.45 H new ATOM 0 HA ALA A 11 22.016 1.782 3.685 1.00 22.13 H new ATOM 0 HB1 ALA A 11 20.763 2.697 5.611 1.00 53.24 H new ATOM 0 HB2 ALA A 11 19.776 2.677 4.130 1.00 53.24 H new ATOM 0 HB3 ALA A 11 19.519 1.444 5.387 1.00 53.24 H new ATOM 184 N ILE A 12 21.353 -0.631 5.845 1.00 10.14 N ATOM 185 CA ILE A 12 21.955 -1.486 6.860 1.00 23.43 C ATOM 186 C ILE A 12 23.243 -2.124 6.348 1.00 13.35 C ATOM 187 O ILE A 12 24.283 -2.057 7.002 1.00 71.41 O ATOM 188 CB ILE A 12 20.987 -2.598 7.306 1.00 23.31 C ATOM 189 CG1 ILE A 12 19.701 -1.990 7.869 1.00 4.51 C ATOM 190 CG2 ILE A 12 21.652 -3.496 8.339 1.00 15.13 C ATOM 191 CD1 ILE A 12 18.454 -2.426 7.134 1.00 73.32 C ATOM 0 H ILE A 12 20.377 -0.844 5.638 1.00 10.14 H new ATOM 0 HA ILE A 12 22.182 -0.849 7.715 1.00 23.43 H new ATOM 0 HB ILE A 12 20.729 -3.205 6.438 1.00 23.31 H new ATOM 0 HG12 ILE A 12 19.608 -2.265 8.920 1.00 4.51 H new ATOM 0 HG13 ILE A 12 19.775 -0.903 7.829 1.00 4.51 H new ATOM 0 HG21 ILE A 12 20.956 -4.277 8.644 1.00 15.13 H new ATOM 0 HG22 ILE A 12 22.542 -3.953 7.905 1.00 15.13 H new ATOM 0 HG23 ILE A 12 21.936 -2.903 9.208 1.00 15.13 H new ATOM 0 HD11 ILE A 12 17.581 -1.956 7.588 1.00 73.32 H new ATOM 0 HD12 ILE A 12 18.525 -2.127 6.088 1.00 73.32 H new ATOM 0 HD13 ILE A 12 18.356 -3.510 7.195 1.00 73.32 H new ATOM 203 N GLY A 13 23.165 -2.740 5.173 1.00 31.40 N ATOM 204 CA GLY A 13 24.331 -3.379 4.592 1.00 61.40 C ATOM 205 C GLY A 13 25.431 -2.390 4.264 1.00 44.20 C ATOM 206 O GLY A 13 26.614 -2.728 4.312 1.00 4.20 O ATOM 0 H GLY A 13 22.315 -2.808 4.613 1.00 31.40 H new ATOM 0 HA2 GLY A 13 24.715 -4.127 5.285 1.00 61.40 H new ATOM 0 HA3 GLY A 13 24.038 -3.906 3.684 1.00 61.40 H new ATOM 210 N TYR A 14 25.042 -1.165 3.928 1.00 3.02 N ATOM 211 CA TYR A 14 26.005 -0.124 3.587 1.00 75.14 C ATOM 212 C TYR A 14 27.007 0.084 4.718 1.00 34.00 C ATOM 213 O TYR A 14 28.218 0.057 4.502 1.00 12.31 O ATOM 214 CB TYR A 14 25.281 1.189 3.283 1.00 31.03 C ATOM 215 CG TYR A 14 26.127 2.185 2.522 1.00 32.33 C ATOM 216 CD1 TYR A 14 27.008 3.029 3.187 1.00 14.03 C ATOM 217 CD2 TYR A 14 26.045 2.282 1.139 1.00 53.12 C ATOM 218 CE1 TYR A 14 27.782 3.941 2.496 1.00 30.14 C ATOM 219 CE2 TYR A 14 26.816 3.190 0.440 1.00 62.24 C ATOM 220 CZ TYR A 14 27.683 4.017 1.123 1.00 41.13 C ATOM 221 OH TYR A 14 28.452 4.924 0.430 1.00 63.30 O ATOM 0 H TYR A 14 24.067 -0.868 3.884 1.00 3.02 H new ATOM 0 HA TYR A 14 26.550 -0.445 2.699 1.00 75.14 H new ATOM 0 HB2 TYR A 14 24.382 0.973 2.706 1.00 31.03 H new ATOM 0 HB3 TYR A 14 24.957 1.641 4.220 1.00 31.03 H new ATOM 0 HD1 TYR A 14 27.089 2.971 4.262 1.00 14.03 H new ATOM 0 HD2 TYR A 14 25.367 1.636 0.601 1.00 53.12 H new ATOM 0 HE1 TYR A 14 28.461 4.591 3.028 1.00 30.14 H new ATOM 0 HE2 TYR A 14 26.740 3.252 -0.636 1.00 62.24 H new ATOM 0 HH TYR A 14 28.263 4.848 -0.529 1.00 63.30 H new ATOM 231 N ALA A 15 26.491 0.291 5.925 1.00 22.35 N ATOM 232 CA ALA A 15 27.339 0.501 7.092 1.00 21.43 C ATOM 233 C ALA A 15 28.099 -0.771 7.455 1.00 51.13 C ATOM 234 O ALA A 15 29.277 -0.722 7.810 1.00 71.33 O ATOM 235 CB ALA A 15 26.504 0.974 8.273 1.00 24.31 C ATOM 0 H ALA A 15 25.490 0.318 6.120 1.00 22.35 H new ATOM 0 HA ALA A 15 28.069 1.272 6.845 1.00 21.43 H new ATOM 0 HB1 ALA A 15 27.150 1.127 9.137 1.00 24.31 H new ATOM 0 HB2 ALA A 15 26.011 1.912 8.018 1.00 24.31 H new ATOM 0 HB3 ALA A 15 25.751 0.222 8.511 1.00 24.31 H new ATOM 241 N PHE A 16 27.417 -1.908 7.364 1.00 64.12 N ATOM 242 CA PHE A 16 28.028 -3.193 7.684 1.00 61.00 C ATOM 243 C PHE A 16 29.316 -3.396 6.891 1.00 2.44 C ATOM 244 O PHE A 16 30.378 -3.637 7.463 1.00 4.22 O ATOM 245 CB PHE A 16 27.051 -4.333 7.391 1.00 71.32 C ATOM 246 CG PHE A 16 26.501 -4.985 8.628 1.00 45.24 C ATOM 247 CD1 PHE A 16 27.348 -5.596 9.539 1.00 73.23 C ATOM 248 CD2 PHE A 16 25.139 -4.985 8.879 1.00 20.44 C ATOM 249 CE1 PHE A 16 26.844 -6.197 10.677 1.00 25.10 C ATOM 250 CE2 PHE A 16 24.630 -5.584 10.016 1.00 21.44 C ATOM 251 CZ PHE A 16 25.484 -6.190 10.917 1.00 62.12 C ATOM 0 H PHE A 16 26.442 -1.966 7.071 1.00 64.12 H new ATOM 0 HA PHE A 16 28.272 -3.196 8.746 1.00 61.00 H new ATOM 0 HB2 PHE A 16 26.224 -3.948 6.795 1.00 71.32 H new ATOM 0 HB3 PHE A 16 27.556 -5.087 6.786 1.00 71.32 H new ATOM 0 HD1 PHE A 16 28.413 -5.603 9.358 1.00 73.23 H new ATOM 0 HD2 PHE A 16 24.467 -4.512 8.178 1.00 20.44 H new ATOM 0 HE1 PHE A 16 27.514 -6.672 11.379 1.00 25.10 H new ATOM 0 HE2 PHE A 16 23.566 -5.578 10.200 1.00 21.44 H new ATOM 0 HZ PHE A 16 25.089 -6.657 11.807 1.00 62.12 H new ATOM 261 N GLY A 17 29.213 -3.296 5.569 1.00 34.15 N ATOM 262 CA GLY A 17 30.375 -3.472 4.719 1.00 3.40 C ATOM 263 C GLY A 17 31.517 -2.551 5.101 1.00 42.33 C ATOM 264 O GLY A 17 32.686 -2.915 4.974 1.00 51.32 O ATOM 0 H GLY A 17 28.345 -3.096 5.072 1.00 34.15 H new ATOM 0 HA2 GLY A 17 30.712 -4.507 4.778 1.00 3.40 H new ATOM 0 HA3 GLY A 17 30.094 -3.287 3.682 1.00 3.40 H new ATOM 268 N ALA A 18 31.179 -1.354 5.568 1.00 11.52 N ATOM 269 CA ALA A 18 32.185 -0.378 5.970 1.00 72.02 C ATOM 270 C ALA A 18 32.806 -0.751 7.312 1.00 51.43 C ATOM 271 O ALA A 18 34.021 -0.661 7.491 1.00 15.23 O ATOM 272 CB ALA A 18 31.573 1.013 6.037 1.00 1.52 C ATOM 0 H ALA A 18 30.216 -1.036 5.677 1.00 11.52 H new ATOM 0 HA ALA A 18 32.977 -0.379 5.221 1.00 72.02 H new ATOM 0 HB1 ALA A 18 32.335 1.732 6.338 1.00 1.52 H new ATOM 0 HB2 ALA A 18 31.184 1.287 5.056 1.00 1.52 H new ATOM 0 HB3 ALA A 18 30.761 1.019 6.764 1.00 1.52 H new ATOM 278 N VAL A 19 31.965 -1.168 8.252 1.00 33.44 N ATOM 279 CA VAL A 19 32.432 -1.555 9.578 1.00 15.14 C ATOM 280 C VAL A 19 33.534 -2.604 9.489 1.00 41.13 C ATOM 281 O VAL A 19 34.415 -2.666 10.345 1.00 24.42 O ATOM 282 CB VAL A 19 31.280 -2.108 10.439 1.00 25.34 C ATOM 283 CG1 VAL A 19 31.809 -2.627 11.768 1.00 11.22 C ATOM 284 CG2 VAL A 19 30.219 -1.041 10.658 1.00 12.04 C ATOM 0 H VAL A 19 30.957 -1.247 8.120 1.00 33.44 H new ATOM 0 HA VAL A 19 32.829 -0.655 10.049 1.00 15.14 H new ATOM 0 HB VAL A 19 30.820 -2.941 9.908 1.00 25.34 H new ATOM 0 HG11 VAL A 19 30.982 -3.014 12.363 1.00 11.22 H new ATOM 0 HG12 VAL A 19 32.529 -3.425 11.586 1.00 11.22 H new ATOM 0 HG13 VAL A 19 32.296 -1.815 12.308 1.00 11.22 H new ATOM 0 HG21 VAL A 19 29.413 -1.449 11.268 1.00 12.04 H new ATOM 0 HG22 VAL A 19 30.663 -0.186 11.168 1.00 12.04 H new ATOM 0 HG23 VAL A 19 29.820 -0.722 9.695 1.00 12.04 H new ATOM 294 N GLU A 20 33.478 -3.426 8.445 1.00 0.14 N ATOM 295 CA GLU A 20 34.473 -4.473 8.244 1.00 32.04 C ATOM 296 C GLU A 20 35.785 -3.886 7.732 1.00 12.11 C ATOM 297 O GLU A 20 36.863 -4.241 8.208 1.00 45.05 O ATOM 298 CB GLU A 20 33.951 -5.521 7.259 1.00 52.31 C ATOM 299 CG GLU A 20 32.463 -5.798 7.396 1.00 2.41 C ATOM 300 CD GLU A 20 32.111 -7.246 7.116 1.00 51.54 C ATOM 301 OE1 GLU A 20 32.320 -8.090 8.011 1.00 21.52 O ATOM 302 OE2 GLU A 20 31.627 -7.534 6.001 1.00 12.13 O ATOM 0 H GLU A 20 32.755 -3.387 7.727 1.00 0.14 H new ATOM 0 HA GLU A 20 34.660 -4.950 9.206 1.00 32.04 H new ATOM 0 HB2 GLU A 20 34.158 -5.186 6.242 1.00 52.31 H new ATOM 0 HB3 GLU A 20 34.500 -6.451 7.406 1.00 52.31 H new ATOM 0 HG2 GLU A 20 32.140 -5.538 8.404 1.00 2.41 H new ATOM 0 HG3 GLU A 20 31.913 -5.155 6.709 1.00 2.41 H new ATOM 309 N ARG A 21 35.684 -2.986 6.759 1.00 33.22 N ATOM 310 CA ARG A 21 36.861 -2.351 6.181 1.00 45.14 C ATOM 311 C ARG A 21 37.669 -1.624 7.252 1.00 14.21 C ATOM 312 O ARG A 21 38.895 -1.554 7.179 1.00 40.23 O ATOM 313 CB ARG A 21 36.450 -1.368 5.083 1.00 73.43 C ATOM 314 CG ARG A 21 36.507 -1.960 3.684 1.00 43.54 C ATOM 315 CD ARG A 21 37.413 -1.146 2.772 1.00 21.31 C ATOM 316 NE ARG A 21 37.081 -1.333 1.362 1.00 13.43 N ATOM 317 CZ ARG A 21 37.858 -0.927 0.364 1.00 31.32 C ATOM 318 NH1 ARG A 21 39.007 -0.317 0.620 1.00 54.30 N ATOM 319 NH2 ARG A 21 37.487 -1.133 -0.893 1.00 73.20 N ATOM 0 H ARG A 21 34.799 -2.681 6.355 1.00 33.22 H new ATOM 0 HA ARG A 21 37.486 -3.131 5.746 1.00 45.14 H new ATOM 0 HB2 ARG A 21 35.436 -1.019 5.280 1.00 73.43 H new ATOM 0 HB3 ARG A 21 37.101 -0.495 5.126 1.00 73.43 H new ATOM 0 HG2 ARG A 21 36.869 -2.987 3.736 1.00 43.54 H new ATOM 0 HG3 ARG A 21 35.503 -1.997 3.262 1.00 43.54 H new ATOM 0 HD2 ARG A 21 37.329 -0.090 3.027 1.00 21.31 H new ATOM 0 HD3 ARG A 21 38.451 -1.434 2.941 1.00 21.31 H new ATOM 0 HE ARG A 21 36.205 -1.801 1.131 1.00 13.43 H new ATOM 0 HH11 ARG A 21 39.296 -0.158 1.585 1.00 54.30 H new ATOM 0 HH12 ARG A 21 39.602 -0.006 -0.148 1.00 54.30 H new ATOM 0 HH21 ARG A 21 36.605 -1.603 -1.094 1.00 73.20 H new ATOM 0 HH22 ARG A 21 38.084 -0.821 -1.659 1.00 73.20 H new ATOM 333 N ALA A 22 36.971 -1.084 8.246 1.00 3.33 N ATOM 334 CA ALA A 22 37.623 -0.363 9.333 1.00 32.52 C ATOM 335 C ALA A 22 38.654 -1.242 10.033 1.00 4.21 C ATOM 336 O ALA A 22 39.778 -0.811 10.292 1.00 63.03 O ATOM 337 CB ALA A 22 36.588 0.136 10.331 1.00 71.44 C ATOM 0 H ALA A 22 35.955 -1.132 8.321 1.00 3.33 H new ATOM 0 HA ALA A 22 38.144 0.494 8.907 1.00 32.52 H new ATOM 0 HB1 ALA A 22 37.089 0.672 11.137 1.00 71.44 H new ATOM 0 HB2 ALA A 22 35.891 0.806 9.828 1.00 71.44 H new ATOM 0 HB3 ALA A 22 36.042 -0.712 10.744 1.00 71.44 H new ATOM 343 N VAL A 23 38.265 -2.476 10.338 1.00 10.41 N ATOM 344 CA VAL A 23 39.156 -3.415 11.008 1.00 4.11 C ATOM 345 C VAL A 23 40.108 -4.073 10.015 1.00 35.52 C ATOM 346 O VAL A 23 41.273 -4.324 10.327 1.00 35.01 O ATOM 347 CB VAL A 23 38.365 -4.510 11.747 1.00 12.15 C ATOM 348 CG1 VAL A 23 39.233 -5.176 12.804 1.00 43.21 C ATOM 349 CG2 VAL A 23 37.105 -3.927 12.371 1.00 62.44 C ATOM 0 H VAL A 23 37.338 -2.848 10.131 1.00 10.41 H new ATOM 0 HA VAL A 23 39.732 -2.841 11.734 1.00 4.11 H new ATOM 0 HB VAL A 23 38.068 -5.270 11.024 1.00 12.15 H new ATOM 0 HG11 VAL A 23 38.656 -5.947 13.315 1.00 43.21 H new ATOM 0 HG12 VAL A 23 40.103 -5.629 12.328 1.00 43.21 H new ATOM 0 HG13 VAL A 23 39.563 -4.430 13.527 1.00 43.21 H new ATOM 0 HG21 VAL A 23 36.558 -4.714 12.889 1.00 62.44 H new ATOM 0 HG22 VAL A 23 37.378 -3.147 13.082 1.00 62.44 H new ATOM 0 HG23 VAL A 23 36.475 -3.502 11.590 1.00 62.44 H new ATOM 359 N LEU A 24 39.604 -4.351 8.818 1.00 62.44 N ATOM 360 CA LEU A 24 40.409 -4.981 7.777 1.00 43.03 C ATOM 361 C LEU A 24 41.708 -4.213 7.553 1.00 11.33 C ATOM 362 O LEU A 24 42.742 -4.800 7.240 1.00 45.13 O ATOM 363 CB LEU A 24 39.618 -5.059 6.470 1.00 42.12 C ATOM 364 CG LEU A 24 39.743 -6.366 5.687 1.00 74.52 C ATOM 365 CD1 LEU A 24 38.544 -7.264 5.953 1.00 25.45 C ATOM 366 CD2 LEU A 24 39.880 -6.085 4.198 1.00 72.34 C ATOM 0 H LEU A 24 38.642 -4.150 8.544 1.00 62.44 H new ATOM 0 HA LEU A 24 40.657 -5.990 8.105 1.00 43.03 H new ATOM 0 HB2 LEU A 24 38.565 -4.893 6.696 1.00 42.12 H new ATOM 0 HB3 LEU A 24 39.938 -4.241 5.825 1.00 42.12 H new ATOM 0 HG LEU A 24 40.641 -6.884 6.023 1.00 74.52 H new ATOM 0 HD11 LEU A 24 38.650 -8.190 5.387 1.00 25.45 H new ATOM 0 HD12 LEU A 24 38.490 -7.493 7.017 1.00 25.45 H new ATOM 0 HD13 LEU A 24 37.632 -6.753 5.645 1.00 25.45 H new ATOM 0 HD21 LEU A 24 39.968 -7.027 3.657 1.00 72.34 H new ATOM 0 HD22 LEU A 24 39.000 -5.545 3.847 1.00 72.34 H new ATOM 0 HD23 LEU A 24 40.770 -5.481 4.022 1.00 72.34 H new ATOM 378 N GLY A 25 41.646 -2.895 7.719 1.00 1.22 N ATOM 379 CA GLY A 25 42.824 -2.068 7.534 1.00 41.23 C ATOM 380 C GLY A 25 43.435 -1.626 8.849 1.00 42.14 C ATOM 381 O GLY A 25 44.654 -1.501 8.964 1.00 33.30 O ATOM 0 H GLY A 25 40.801 -2.386 7.978 1.00 1.22 H new ATOM 0 HA2 GLY A 25 43.567 -2.622 6.960 1.00 41.23 H new ATOM 0 HA3 GLY A 25 42.558 -1.189 6.947 1.00 41.23 H new ATOM 385 N GLY A 26 42.586 -1.387 9.843 1.00 1.55 N ATOM 386 CA GLY A 26 43.068 -0.957 11.143 1.00 43.30 C ATOM 387 C GLY A 26 42.805 0.513 11.402 1.00 52.40 C ATOM 388 O GLY A 26 42.755 0.949 12.552 1.00 34.22 O ATOM 0 H GLY A 26 41.573 -1.483 9.772 1.00 1.55 H new ATOM 0 HA2 GLY A 26 42.587 -1.551 11.920 1.00 43.30 H new ATOM 0 HA3 GLY A 26 44.139 -1.149 11.212 1.00 43.30 H new ATOM 392 N SER A 27 42.638 1.281 10.330 1.00 75.13 N ATOM 393 CA SER A 27 42.383 2.712 10.446 1.00 3.12 C ATOM 394 C SER A 27 41.149 2.977 11.303 1.00 72.42 C ATOM 395 O SER A 27 40.348 2.076 11.551 1.00 35.42 O ATOM 396 CB SER A 27 42.199 3.333 9.060 1.00 0.33 C ATOM 397 OG SER A 27 42.973 2.651 8.089 1.00 40.33 O ATOM 0 H SER A 27 42.675 0.936 9.371 1.00 75.13 H new ATOM 0 HA SER A 27 43.245 3.171 10.930 1.00 3.12 H new ATOM 0 HB2 SER A 27 41.146 3.299 8.780 1.00 0.33 H new ATOM 0 HB3 SER A 27 42.488 4.384 9.088 1.00 0.33 H new ATOM 0 HG SER A 27 42.837 3.066 7.212 1.00 40.33 H new ATOM 403 N ARG A 28 41.003 4.219 11.751 1.00 11.05 N ATOM 404 CA ARG A 28 39.867 4.603 12.581 1.00 5.23 C ATOM 405 C ARG A 28 39.701 6.120 12.606 1.00 32.23 C ATOM 406 O ARG A 28 40.256 6.801 13.468 1.00 45.20 O ATOM 407 CB ARG A 28 40.048 4.076 14.006 1.00 61.21 C ATOM 408 CG ARG A 28 41.442 4.304 14.568 1.00 71.34 C ATOM 409 CD ARG A 28 41.393 4.705 16.033 1.00 1.15 C ATOM 410 NE ARG A 28 41.910 6.054 16.249 1.00 20.22 N ATOM 411 CZ ARG A 28 42.227 6.537 17.445 1.00 31.14 C ATOM 412 NH1 ARG A 28 42.081 5.785 18.528 1.00 73.04 N ATOM 413 NH2 ARG A 28 42.692 7.774 17.561 1.00 54.43 N ATOM 0 H ARG A 28 41.657 4.977 11.554 1.00 11.05 H new ATOM 0 HA ARG A 28 38.968 4.163 12.149 1.00 5.23 H new ATOM 0 HB2 ARG A 28 39.319 4.558 14.658 1.00 61.21 H new ATOM 0 HB3 ARG A 28 39.830 3.008 14.020 1.00 61.21 H new ATOM 0 HG2 ARG A 28 42.033 3.395 14.458 1.00 71.34 H new ATOM 0 HG3 ARG A 28 41.944 5.082 13.993 1.00 71.34 H new ATOM 0 HD2 ARG A 28 40.365 4.650 16.390 1.00 1.15 H new ATOM 0 HD3 ARG A 28 41.974 3.996 16.623 1.00 1.15 H new ATOM 0 HE ARG A 28 42.034 6.658 15.437 1.00 20.22 H new ATOM 0 HH11 ARG A 28 41.724 4.833 18.444 1.00 73.04 H new ATOM 0 HH12 ARG A 28 42.325 6.159 19.445 1.00 73.04 H new ATOM 0 HH21 ARG A 28 42.807 8.356 16.731 1.00 54.43 H new ATOM 0 HH22 ARG A 28 42.935 8.143 18.480 1.00 54.43 H new ATOM 427 N ASP A 29 38.933 6.641 11.656 1.00 70.02 N ATOM 428 CA ASP A 29 38.692 8.077 11.569 1.00 65.33 C ATOM 429 C ASP A 29 38.058 8.600 12.854 1.00 44.35 C ATOM 430 O ASP A 29 38.728 9.221 13.680 1.00 32.41 O ATOM 431 CB ASP A 29 37.791 8.393 10.375 1.00 74.25 C ATOM 432 CG ASP A 29 38.566 8.941 9.193 1.00 52.32 C ATOM 433 OD1 ASP A 29 39.049 10.089 9.282 1.00 50.20 O ATOM 434 OD2 ASP A 29 38.689 8.223 8.178 1.00 14.13 O ATOM 0 H ASP A 29 38.466 6.091 10.935 1.00 70.02 H new ATOM 0 HA ASP A 29 39.652 8.574 11.431 1.00 65.33 H new ATOM 0 HB2 ASP A 29 37.264 7.488 10.072 1.00 74.25 H new ATOM 0 HB3 ASP A 29 37.034 9.117 10.676 1.00 74.25 H new ATOM 439 N TYR A 30 36.764 8.348 13.014 1.00 23.51 N ATOM 440 CA TYR A 30 36.039 8.796 14.196 1.00 12.45 C ATOM 441 C TYR A 30 34.549 8.493 14.069 1.00 10.42 C ATOM 442 O TYR A 30 33.924 7.995 15.004 1.00 74.10 O ATOM 443 CB TYR A 30 36.249 10.296 14.411 1.00 50.34 C ATOM 444 CG TYR A 30 36.792 10.642 15.779 1.00 42.44 C ATOM 445 CD1 TYR A 30 37.788 9.873 16.367 1.00 2.34 C ATOM 446 CD2 TYR A 30 36.310 11.739 16.482 1.00 52.41 C ATOM 447 CE1 TYR A 30 38.287 10.185 17.617 1.00 13.43 C ATOM 448 CE2 TYR A 30 36.804 12.060 17.732 1.00 55.03 C ATOM 449 CZ TYR A 30 37.791 11.280 18.295 1.00 24.33 C ATOM 450 OH TYR A 30 38.286 11.595 19.540 1.00 24.20 O ATOM 0 H TYR A 30 36.196 7.836 12.340 1.00 23.51 H new ATOM 0 HA TYR A 30 36.429 8.254 15.057 1.00 12.45 H new ATOM 0 HB2 TYR A 30 36.935 10.671 13.652 1.00 50.34 H new ATOM 0 HB3 TYR A 30 35.300 10.812 14.265 1.00 50.34 H new ATOM 0 HD1 TYR A 30 38.179 9.016 15.838 1.00 2.34 H new ATOM 0 HD2 TYR A 30 35.536 12.352 16.044 1.00 52.41 H new ATOM 0 HE1 TYR A 30 39.060 9.576 18.061 1.00 13.43 H new ATOM 0 HE2 TYR A 30 36.419 12.917 18.265 1.00 55.03 H new ATOM 0 HH TYR A 30 37.832 12.394 19.880 1.00 24.20 H new ATOM 460 N ASN A 31 33.987 8.798 12.904 1.00 43.22 N ATOM 461 CA ASN A 31 32.571 8.559 12.652 1.00 32.23 C ATOM 462 C ASN A 31 32.202 8.931 11.219 1.00 3.24 C ATOM 463 O ASN A 31 31.360 8.286 10.595 1.00 32.22 O ATOM 464 CB ASN A 31 31.714 9.359 13.635 1.00 5.54 C ATOM 465 CG ASN A 31 31.464 10.778 13.161 1.00 35.05 C ATOM 466 OD1 ASN A 31 30.480 11.049 12.472 1.00 44.10 O ATOM 467 ND2 ASN A 31 32.354 11.691 13.530 1.00 5.11 N ATOM 0 H ASN A 31 34.491 9.211 12.119 1.00 43.22 H new ATOM 0 HA ASN A 31 32.378 7.496 12.793 1.00 32.23 H new ATOM 0 HB2 ASN A 31 30.759 8.852 13.776 1.00 5.54 H new ATOM 0 HB3 ASN A 31 32.208 9.385 14.606 1.00 5.54 H new ATOM 0 HD21 ASN A 31 32.237 12.663 13.242 1.00 5.11 H new ATOM 0 HD22 ASN A 31 33.155 11.421 14.101 1.00 5.11 H new ATOM 474 N LYS A 32 32.840 9.976 10.703 1.00 53.50 N ATOM 475 CA LYS A 32 32.582 10.435 9.343 1.00 12.22 C ATOM 476 C LYS A 32 33.506 9.739 8.350 1.00 45.24 C ATOM 477 O LYS A 32 34.291 8.867 8.723 1.00 31.30 O ATOM 478 CB LYS A 32 32.765 11.952 9.251 1.00 25.31 C ATOM 479 CG LYS A 32 31.660 12.741 9.932 1.00 63.35 C ATOM 480 CD LYS A 32 31.887 14.238 9.809 1.00 44.12 C ATOM 481 CE LYS A 32 30.611 14.965 9.415 1.00 14.01 C ATOM 482 NZ LYS A 32 30.680 16.419 9.731 1.00 62.33 N ATOM 0 H LYS A 32 33.540 10.521 11.206 1.00 53.50 H new ATOM 0 HA LYS A 32 31.552 10.184 9.091 1.00 12.22 H new ATOM 0 HB2 LYS A 32 33.721 12.222 9.699 1.00 25.31 H new ATOM 0 HB3 LYS A 32 32.812 12.241 8.201 1.00 25.31 H new ATOM 0 HG2 LYS A 32 30.699 12.480 9.489 1.00 63.35 H new ATOM 0 HG3 LYS A 32 31.611 12.465 10.985 1.00 63.35 H new ATOM 0 HD2 LYS A 32 32.252 14.631 10.758 1.00 44.12 H new ATOM 0 HD3 LYS A 32 32.661 14.430 9.065 1.00 44.12 H new ATOM 0 HE2 LYS A 32 30.433 14.834 8.348 1.00 14.01 H new ATOM 0 HE3 LYS A 32 29.764 14.520 9.937 1.00 14.01 H new ATOM 0 HZ1 LYS A 32 29.791 16.878 9.447 1.00 62.33 H new ATOM 0 HZ2 LYS A 32 30.824 16.546 10.753 1.00 62.33 H new ATOM 0 HZ3 LYS A 32 31.473 16.849 9.213 1.00 62.33 H new TER 496 LYS A 32