USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 175 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 6 GLN : amide:sc=-0.00841 K(o=-0.0084,f=-2.5!) USER MOD Single : A 8 LYS NZ :NH3+ -163:sc= 0.0626 (180deg=-0.165) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N GLN A 6 -0.552 9.783 -6.444 1.00 43.01 N ATOM 76 CA GLN A 6 0.110 8.526 -6.113 1.00 41.20 C ATOM 77 C GLN A 6 0.527 8.502 -4.645 1.00 73.21 C ATOM 78 O GLN A 6 1.078 9.474 -4.129 1.00 30.24 O ATOM 79 CB GLN A 6 1.333 8.319 -7.006 1.00 64.51 C ATOM 80 CG GLN A 6 2.499 9.235 -6.665 1.00 0.03 C ATOM 81 CD GLN A 6 3.266 9.685 -7.892 1.00 2.42 C ATOM 82 OE1 GLN A 6 3.374 8.951 -8.875 1.00 32.32 O ATOM 83 NE2 GLN A 6 3.805 10.898 -7.842 1.00 71.04 N ATOM 0 HA GLN A 6 -0.597 7.715 -6.285 1.00 41.20 H new ATOM 0 HB2 GLN A 6 1.660 7.283 -6.925 1.00 64.51 H new ATOM 0 HB3 GLN A 6 1.046 8.482 -8.045 1.00 64.51 H new ATOM 0 HG2 GLN A 6 2.125 10.110 -6.134 1.00 0.03 H new ATOM 0 HG3 GLN A 6 3.177 8.716 -5.987 1.00 0.03 H new ATOM 0 HE21 GLN A 6 3.691 11.473 -7.007 1.00 71.04 H new ATOM 0 HE22 GLN A 6 4.333 11.255 -8.638 1.00 71.04 H new ATOM 90 N CYS A 7 0.262 7.382 -3.979 1.00 60.03 N ATOM 91 CA CYS A 7 0.608 7.230 -2.572 1.00 74.31 C ATOM 92 C CYS A 7 1.996 6.612 -2.417 1.00 41.34 C ATOM 93 O CYS A 7 2.857 7.158 -1.727 1.00 64.53 O ATOM 94 CB CYS A 7 -0.431 6.361 -1.860 1.00 2.41 C ATOM 95 SG CYS A 7 -2.148 6.692 -2.367 1.00 33.30 S ATOM 0 H CYS A 7 -0.191 6.567 -4.392 1.00 60.03 H new ATOM 0 HA CYS A 7 0.617 8.220 -2.117 1.00 74.31 H new ATOM 0 HB2 CYS A 7 -0.203 5.312 -2.049 1.00 2.41 H new ATOM 0 HB3 CYS A 7 -0.344 6.517 -0.785 1.00 2.41 H new ATOM 99 N LYS A 8 2.206 5.472 -3.065 1.00 50.45 N ATOM 100 CA LYS A 8 3.487 4.780 -3.002 1.00 14.15 C ATOM 101 C LYS A 8 3.630 3.792 -4.156 1.00 2.44 C ATOM 102 O LYS A 8 3.034 2.715 -4.142 1.00 25.42 O ATOM 103 CB LYS A 8 3.628 4.044 -1.668 1.00 45.25 C ATOM 104 CG LYS A 8 4.216 4.901 -0.560 1.00 75.25 C ATOM 105 CD LYS A 8 3.158 5.305 0.453 1.00 73.21 C ATOM 106 CE LYS A 8 3.432 4.693 1.818 1.00 61.44 C ATOM 107 NZ LYS A 8 2.447 5.150 2.838 1.00 64.31 N ATOM 0 H LYS A 8 1.504 5.007 -3.641 1.00 50.45 H new ATOM 0 HA LYS A 8 4.278 5.526 -3.085 1.00 14.15 H new ATOM 0 HB2 LYS A 8 2.648 3.684 -1.356 1.00 45.25 H new ATOM 0 HB3 LYS A 8 4.259 3.167 -1.811 1.00 45.25 H new ATOM 0 HG2 LYS A 8 5.012 4.351 -0.057 1.00 75.25 H new ATOM 0 HG3 LYS A 8 4.669 5.794 -0.991 1.00 75.25 H new ATOM 0 HD2 LYS A 8 3.131 6.391 0.539 1.00 73.21 H new ATOM 0 HD3 LYS A 8 2.176 4.988 0.101 1.00 73.21 H new ATOM 0 HE2 LYS A 8 3.399 3.606 1.742 1.00 61.44 H new ATOM 0 HE3 LYS A 8 4.439 4.959 2.140 1.00 61.44 H new ATOM 0 HZ1 LYS A 8 2.818 4.956 3.790 1.00 64.31 H new ATOM 0 HZ2 LYS A 8 2.285 6.172 2.731 1.00 64.31 H new ATOM 0 HZ3 LYS A 8 1.549 4.641 2.706 1.00 64.31 H new ATOM 117 N LYS A 9 4.424 4.166 -5.153 1.00 61.20 N ATOM 118 CA LYS A 9 4.648 3.313 -6.315 1.00 45.51 C ATOM 119 C LYS A 9 5.707 2.256 -6.018 1.00 53.34 C ATOM 120 O LYS A 9 6.158 2.119 -4.880 1.00 41.01 O ATOM 121 CB LYS A 9 5.077 4.156 -7.517 1.00 23.31 C ATOM 122 CG LYS A 9 4.109 5.280 -7.848 1.00 74.25 C ATOM 123 CD LYS A 9 3.735 5.277 -9.322 1.00 43.40 C ATOM 124 CE LYS A 9 2.305 5.750 -9.533 1.00 12.14 C ATOM 125 NZ LYS A 9 1.639 5.020 -10.647 1.00 0.04 N ATOM 0 H LYS A 9 4.924 5.055 -5.180 1.00 61.20 H new ATOM 0 HA LYS A 9 3.711 2.808 -6.549 1.00 45.51 H new ATOM 0 HB2 LYS A 9 6.061 4.581 -7.319 1.00 23.31 H new ATOM 0 HB3 LYS A 9 5.179 3.508 -8.387 1.00 23.31 H new ATOM 0 HG2 LYS A 9 3.208 5.176 -7.243 1.00 74.25 H new ATOM 0 HG3 LYS A 9 4.559 6.238 -7.588 1.00 74.25 H new ATOM 0 HD2 LYS A 9 4.418 5.923 -9.874 1.00 43.40 H new ATOM 0 HD3 LYS A 9 3.850 4.271 -9.726 1.00 43.40 H new ATOM 0 HE2 LYS A 9 1.736 5.608 -8.614 1.00 12.14 H new ATOM 0 HE3 LYS A 9 2.304 6.819 -9.747 1.00 12.14 H new ATOM 0 HZ1 LYS A 9 0.666 5.371 -10.759 1.00 0.04 H new ATOM 0 HZ2 LYS A 9 2.167 5.176 -11.529 1.00 0.04 H new ATOM 0 HZ3 LYS A 9 1.617 4.003 -10.432 1.00 0.04 H new ATOM 135 N ILE A 10 6.101 1.514 -7.046 1.00 40.30 N ATOM 136 CA ILE A 10 7.109 0.472 -6.895 1.00 72.53 C ATOM 137 C ILE A 10 8.439 1.057 -6.432 1.00 23.42 C ATOM 138 O ILE A 10 9.019 1.913 -7.100 1.00 32.55 O ATOM 139 CB ILE A 10 7.329 -0.295 -8.212 1.00 11.12 C ATOM 140 CG1 ILE A 10 6.000 -0.843 -8.736 1.00 12.50 C ATOM 141 CG2 ILE A 10 8.330 -1.421 -8.009 1.00 24.13 C ATOM 142 CD1 ILE A 10 5.281 -1.731 -7.746 1.00 50.10 C ATOM 0 H ILE A 10 5.737 1.615 -7.994 1.00 40.30 H new ATOM 0 HA ILE A 10 6.736 -0.220 -6.140 1.00 72.53 H new ATOM 0 HB ILE A 10 7.734 0.394 -8.953 1.00 11.12 H new ATOM 0 HG12 ILE A 10 5.351 -0.008 -9.001 1.00 12.50 H new ATOM 0 HG13 ILE A 10 6.184 -1.407 -9.651 1.00 12.50 H new ATOM 0 HG21 ILE A 10 8.474 -1.953 -8.949 1.00 24.13 H new ATOM 0 HG22 ILE A 10 9.282 -1.006 -7.677 1.00 24.13 H new ATOM 0 HG23 ILE A 10 7.953 -2.112 -7.255 1.00 24.13 H new ATOM 0 HD11 ILE A 10 4.347 -2.083 -8.184 1.00 50.10 H new ATOM 0 HD12 ILE A 10 5.911 -2.585 -7.499 1.00 50.10 H new ATOM 0 HD13 ILE A 10 5.065 -1.165 -6.840 1.00 50.10 H new ATOM 153 N GLY A 11 8.919 0.588 -5.285 1.00 3.24 N ATOM 154 CA GLY A 11 10.179 1.075 -4.752 1.00 50.44 C ATOM 155 C GLY A 11 9.987 2.018 -3.582 1.00 32.53 C ATOM 156 O GLY A 11 10.956 2.552 -3.043 1.00 22.21 O ATOM 0 H GLY A 11 8.458 -0.121 -4.714 1.00 3.24 H new ATOM 0 HA2 GLY A 11 10.788 0.228 -4.436 1.00 50.44 H new ATOM 0 HA3 GLY A 11 10.730 1.587 -5.541 1.00 50.44 H new ATOM 160 N GLU A 12 8.734 2.223 -3.187 1.00 11.04 N ATOM 161 CA GLU A 12 8.421 3.111 -2.074 1.00 72.23 C ATOM 162 C GLU A 12 8.403 2.344 -0.755 1.00 10.32 C ATOM 163 O GLU A 12 8.546 1.121 -0.733 1.00 45.23 O ATOM 164 CB GLU A 12 7.069 3.790 -2.299 1.00 14.51 C ATOM 165 CG GLU A 12 7.066 4.768 -3.462 1.00 22.04 C ATOM 166 CD GLU A 12 8.356 5.560 -3.562 1.00 61.32 C ATOM 167 OE1 GLU A 12 9.210 5.199 -4.398 1.00 30.33 O ATOM 168 OE2 GLU A 12 8.510 6.541 -2.804 1.00 54.22 O ATOM 0 H GLU A 12 7.921 1.787 -3.621 1.00 11.04 H new ATOM 0 HA GLU A 12 9.198 3.873 -2.021 1.00 72.23 H new ATOM 0 HB2 GLU A 12 6.313 3.025 -2.476 1.00 14.51 H new ATOM 0 HB3 GLU A 12 6.781 4.318 -1.390 1.00 14.51 H new ATOM 0 HG2 GLU A 12 6.907 4.221 -4.391 1.00 22.04 H new ATOM 0 HG3 GLU A 12 6.229 5.457 -3.350 1.00 22.04 H new ATOM 173 N HIS A 13 8.227 3.071 0.344 1.00 34.15 N ATOM 174 CA HIS A 13 8.190 2.459 1.668 1.00 13.40 C ATOM 175 C HIS A 13 6.756 2.365 2.182 1.00 24.02 C ATOM 176 O HIS A 13 5.946 3.266 1.963 1.00 41.11 O ATOM 177 CB HIS A 13 9.044 3.263 2.648 1.00 24.43 C ATOM 178 CG HIS A 13 9.282 2.562 3.949 1.00 65.33 C ATOM 179 ND1 HIS A 13 8.458 2.709 5.045 1.00 41.43 N ATOM 180 CD2 HIS A 13 10.259 1.704 4.327 1.00 32.34 C ATOM 181 CE1 HIS A 13 8.919 1.973 6.041 1.00 21.35 C ATOM 182 NE2 HIS A 13 10.010 1.352 5.631 1.00 4.21 N ATOM 0 H HIS A 13 8.108 4.084 0.344 1.00 34.15 H new ATOM 0 HA HIS A 13 8.596 1.450 1.588 1.00 13.40 H new ATOM 0 HB2 HIS A 13 10.005 3.485 2.183 1.00 24.43 H new ATOM 0 HB3 HIS A 13 8.556 4.218 2.843 1.00 24.43 H new ATOM 0 HD2 HIS A 13 11.081 1.360 3.717 1.00 32.34 H new ATOM 0 HE1 HIS A 13 8.478 1.893 7.024 1.00 21.35 H new ATOM 0 HE2 HIS A 13 10.576 0.715 6.192 1.00 4.21 H new ATOM 189 N CYS A 14 6.451 1.269 2.869 1.00 31.41 N ATOM 190 CA CYS A 14 5.115 1.055 3.414 1.00 10.24 C ATOM 191 C CYS A 14 5.111 -0.105 4.405 1.00 50.24 C ATOM 192 O CYS A 14 5.847 -1.080 4.239 1.00 1.54 O ATOM 193 CB CYS A 14 4.119 0.780 2.286 1.00 4.14 C ATOM 194 SG CYS A 14 4.690 -0.453 1.074 1.00 62.05 S ATOM 0 H CYS A 14 7.111 0.515 3.062 1.00 31.41 H new ATOM 0 HA CYS A 14 4.816 1.961 3.941 1.00 10.24 H new ATOM 0 HB2 CYS A 14 3.180 0.438 2.721 1.00 4.14 H new ATOM 0 HB3 CYS A 14 3.908 1.714 1.766 1.00 4.14 H new ATOM 198 N TYR A 15 4.280 0.006 5.435 1.00 63.22 N ATOM 199 CA TYR A 15 4.182 -1.033 6.453 1.00 52.43 C ATOM 200 C TYR A 15 3.152 -2.087 6.059 1.00 65.00 C ATOM 201 O TYR A 15 3.303 -3.268 6.373 1.00 64.51 O ATOM 202 CB TYR A 15 3.807 -0.418 7.803 1.00 54.43 C ATOM 203 CG TYR A 15 4.880 0.480 8.377 1.00 71.20 C ATOM 204 CD1 TYR A 15 4.841 1.855 8.181 1.00 24.45 C ATOM 205 CD2 TYR A 15 5.932 -0.046 9.116 1.00 52.01 C ATOM 206 CE1 TYR A 15 5.819 2.679 8.703 1.00 55.55 C ATOM 207 CE2 TYR A 15 6.913 0.771 9.643 1.00 75.04 C ATOM 208 CZ TYR A 15 6.852 2.132 9.434 1.00 34.32 C ATOM 209 OH TYR A 15 7.829 2.949 9.957 1.00 52.33 O ATOM 0 H TYR A 15 3.664 0.805 5.587 1.00 63.22 H new ATOM 0 HA TYR A 15 5.155 -1.516 6.538 1.00 52.43 H new ATOM 0 HB2 TYR A 15 2.887 0.156 7.689 1.00 54.43 H new ATOM 0 HB3 TYR A 15 3.597 -1.219 8.512 1.00 54.43 H new ATOM 0 HD1 TYR A 15 4.032 2.287 7.611 1.00 24.45 H new ATOM 0 HD2 TYR A 15 5.984 -1.112 9.281 1.00 52.01 H new ATOM 0 HE1 TYR A 15 5.775 3.746 8.539 1.00 55.55 H new ATOM 0 HE2 TYR A 15 7.724 0.346 10.216 1.00 75.04 H new ATOM 0 HH TYR A 15 8.482 2.406 10.446 1.00 52.33 H new ATOM 218 N VAL A 16 2.105 -1.652 5.366 1.00 5.31 N ATOM 219 CA VAL A 16 1.050 -2.557 4.925 1.00 50.32 C ATOM 220 C VAL A 16 0.675 -2.299 3.470 1.00 14.41 C ATOM 221 O VAL A 16 1.186 -1.371 2.843 1.00 52.01 O ATOM 222 CB VAL A 16 -0.211 -2.417 5.800 1.00 40.21 C ATOM 223 CG1 VAL A 16 0.045 -2.968 7.196 1.00 22.04 C ATOM 224 CG2 VAL A 16 -0.657 -0.965 5.864 1.00 52.25 C ATOM 0 H VAL A 16 1.964 -0.678 5.098 1.00 5.31 H new ATOM 0 HA VAL A 16 1.442 -3.570 5.022 1.00 50.32 H new ATOM 0 HB VAL A 16 -1.014 -2.999 5.347 1.00 40.21 H new ATOM 0 HG11 VAL A 16 -0.856 -2.861 7.800 1.00 22.04 H new ATOM 0 HG12 VAL A 16 0.313 -4.022 7.128 1.00 22.04 H new ATOM 0 HG13 VAL A 16 0.862 -2.416 7.661 1.00 22.04 H new ATOM 0 HG21 VAL A 16 -1.549 -0.885 6.486 1.00 52.25 H new ATOM 0 HG22 VAL A 16 0.140 -0.358 6.293 1.00 52.25 H new ATOM 0 HG23 VAL A 16 -0.883 -0.609 4.859 1.00 52.25 H new ATOM 234 N ALA A 17 -0.219 -3.125 2.939 1.00 54.22 N ATOM 235 CA ALA A 17 -0.663 -2.985 1.558 1.00 71.23 C ATOM 236 C ALA A 17 -1.499 -1.724 1.376 1.00 11.43 C ATOM 237 O ALA A 17 -1.339 -0.997 0.395 1.00 13.55 O ATOM 238 CB ALA A 17 -1.457 -4.212 1.132 1.00 54.11 C ATOM 0 H ALA A 17 -0.651 -3.899 3.444 1.00 54.22 H new ATOM 0 HA ALA A 17 0.220 -2.899 0.925 1.00 71.23 H new ATOM 0 HB1 ALA A 17 -1.782 -4.094 0.098 1.00 54.11 H new ATOM 0 HB2 ALA A 17 -0.829 -5.099 1.216 1.00 54.11 H new ATOM 0 HB3 ALA A 17 -2.329 -4.323 1.777 1.00 54.11 H new ATOM 244 N ASP A 18 -2.391 -1.468 2.327 1.00 11.15 N ATOM 245 CA ASP A 18 -3.253 -0.292 2.271 1.00 13.30 C ATOM 246 C ASP A 18 -2.426 0.981 2.128 1.00 11.20 C ATOM 247 O ASP A 18 -2.848 1.937 1.477 1.00 54.21 O ATOM 248 CB ASP A 18 -4.123 -0.212 3.527 1.00 72.23 C ATOM 249 CG ASP A 18 -5.594 -0.417 3.225 1.00 15.13 C ATOM 250 OD1 ASP A 18 -6.261 0.561 2.825 1.00 43.33 O ATOM 251 OD2 ASP A 18 -6.079 -1.557 3.388 1.00 72.10 O ATOM 0 H ASP A 18 -2.536 -2.059 3.146 1.00 11.15 H new ATOM 0 HA ASP A 18 -3.898 -0.385 1.397 1.00 13.30 H new ATOM 0 HB2 ASP A 18 -3.793 -0.965 4.243 1.00 72.23 H new ATOM 0 HB3 ASP A 18 -3.984 0.760 4.001 1.00 72.23 H new ATOM 255 N GLU A 19 -1.245 0.986 2.739 1.00 44.21 N ATOM 256 CA GLU A 19 -0.360 2.144 2.681 1.00 70.24 C ATOM 257 C GLU A 19 0.060 2.436 1.243 1.00 54.23 C ATOM 258 O GLU A 19 0.282 3.588 0.870 1.00 72.44 O ATOM 259 CB GLU A 19 0.879 1.910 3.548 1.00 3.45 C ATOM 260 CG GLU A 19 0.664 2.237 5.016 1.00 23.14 C ATOM 261 CD GLU A 19 1.150 3.626 5.382 1.00 31.23 C ATOM 262 OE1 GLU A 19 2.360 3.779 5.650 1.00 34.31 O ATOM 263 OE2 GLU A 19 0.321 4.559 5.402 1.00 21.53 O ATOM 0 H GLU A 19 -0.879 0.202 3.279 1.00 44.21 H new ATOM 0 HA GLU A 19 -0.906 3.006 3.064 1.00 70.24 H new ATOM 0 HB2 GLU A 19 1.184 0.867 3.457 1.00 3.45 H new ATOM 0 HB3 GLU A 19 1.700 2.517 3.166 1.00 3.45 H new ATOM 0 HG2 GLU A 19 -0.397 2.154 5.251 1.00 23.14 H new ATOM 0 HG3 GLU A 19 1.185 1.501 5.628 1.00 23.14 H new ATOM 268 N CYS A 20 0.168 1.383 0.439 1.00 12.33 N ATOM 269 CA CYS A 20 0.561 1.523 -0.957 1.00 35.21 C ATOM 270 C CYS A 20 -0.662 1.703 -1.852 1.00 41.05 C ATOM 271 O CYS A 20 -1.599 0.905 -1.809 1.00 32.13 O ATOM 272 CB CYS A 20 1.362 0.300 -1.409 1.00 53.00 C ATOM 273 SG CYS A 20 3.079 0.672 -1.890 1.00 4.22 S ATOM 0 H CYS A 20 -0.012 0.423 0.732 1.00 12.33 H new ATOM 0 HA CYS A 20 1.187 2.411 -1.044 1.00 35.21 H new ATOM 0 HB2 CYS A 20 1.373 -0.433 -0.602 1.00 53.00 H new ATOM 0 HB3 CYS A 20 0.852 -0.163 -2.253 1.00 53.00 H new ATOM 277 N CYS A 21 -0.645 2.756 -2.663 1.00 12.50 N ATOM 278 CA CYS A 21 -1.752 3.042 -3.568 1.00 4.44 C ATOM 279 C CYS A 21 -1.974 1.886 -4.538 1.00 32.03 C ATOM 280 O CYS A 21 -3.092 1.649 -4.994 1.00 13.43 O ATOM 281 CB CYS A 21 -1.481 4.331 -4.346 1.00 22.10 C ATOM 282 SG CYS A 21 -2.662 5.674 -3.995 1.00 13.22 S ATOM 0 H CYS A 21 0.123 3.425 -2.712 1.00 12.50 H new ATOM 0 HA CYS A 21 -2.654 3.169 -2.970 1.00 4.44 H new ATOM 0 HB2 CYS A 21 -0.474 4.678 -4.114 1.00 22.10 H new ATOM 0 HB3 CYS A 21 -1.505 4.110 -5.413 1.00 22.10 H new ATOM 286 N SER A 22 -0.899 1.168 -4.850 1.00 34.32 N ATOM 287 CA SER A 22 -0.975 0.038 -5.769 1.00 4.02 C ATOM 288 C SER A 22 -1.416 -1.227 -5.040 1.00 60.11 C ATOM 289 O SER A 22 -1.830 -2.205 -5.662 1.00 73.30 O ATOM 290 CB SER A 22 0.381 -0.193 -6.439 1.00 64.11 C ATOM 291 OG SER A 22 0.341 -1.321 -7.296 1.00 30.25 O ATOM 0 H SER A 22 0.034 1.349 -4.480 1.00 34.32 H new ATOM 0 HA SER A 22 -1.716 0.273 -6.534 1.00 4.02 H new ATOM 0 HB2 SER A 22 0.663 0.692 -7.010 1.00 64.11 H new ATOM 0 HB3 SER A 22 1.147 -0.338 -5.677 1.00 64.11 H new ATOM 0 HG SER A 22 1.219 -1.446 -7.713 1.00 30.25 H new ATOM 296 N LYS A 23 -1.325 -1.201 -3.714 1.00 41.13 N ATOM 297 CA LYS A 23 -1.715 -2.344 -2.897 1.00 41.04 C ATOM 298 C LYS A 23 -0.813 -3.542 -3.171 1.00 44.22 C ATOM 299 O LYS A 23 -1.291 -4.663 -3.348 1.00 31.24 O ATOM 300 CB LYS A 23 -3.175 -2.717 -3.170 1.00 71.41 C ATOM 301 CG LYS A 23 -4.131 -1.541 -3.075 1.00 25.51 C ATOM 302 CD LYS A 23 -5.070 -1.682 -1.888 1.00 62.54 C ATOM 303 CE LYS A 23 -6.164 -0.625 -1.916 1.00 63.21 C ATOM 304 NZ LYS A 23 -6.866 -0.518 -0.606 1.00 71.15 N ATOM 0 H LYS A 23 -0.984 -0.400 -3.182 1.00 41.13 H new ATOM 0 HA LYS A 23 -1.608 -2.064 -1.849 1.00 41.04 H new ATOM 0 HB2 LYS A 23 -3.249 -3.155 -4.165 1.00 71.41 H new ATOM 0 HB3 LYS A 23 -3.484 -3.484 -2.460 1.00 71.41 H new ATOM 0 HG2 LYS A 23 -3.563 -0.615 -2.983 1.00 25.51 H new ATOM 0 HG3 LYS A 23 -4.713 -1.468 -3.994 1.00 25.51 H new ATOM 0 HD2 LYS A 23 -5.521 -2.674 -1.895 1.00 62.54 H new ATOM 0 HD3 LYS A 23 -4.503 -1.596 -0.961 1.00 62.54 H new ATOM 0 HE2 LYS A 23 -5.730 0.341 -2.175 1.00 63.21 H new ATOM 0 HE3 LYS A 23 -6.885 -0.870 -2.696 1.00 63.21 H new ATOM 0 HZ1 LYS A 23 -7.604 0.213 -0.666 1.00 71.15 H new ATOM 0 HZ2 LYS A 23 -7.302 -1.432 -0.370 1.00 71.15 H new ATOM 0 HZ3 LYS A 23 -6.183 -0.260 0.134 1.00 71.15 H new ATOM 314 N ARG A 24 0.493 -3.299 -3.203 1.00 21.34 N ATOM 315 CA ARG A 24 1.462 -4.359 -3.456 1.00 21.41 C ATOM 316 C ARG A 24 2.567 -4.347 -2.404 1.00 0.40 C ATOM 317 O ARG A 24 3.717 -4.680 -2.692 1.00 5.40 O ATOM 318 CB ARG A 24 2.070 -4.202 -4.851 1.00 31.31 C ATOM 319 CG ARG A 24 1.466 -5.138 -5.887 1.00 1.11 C ATOM 320 CD ARG A 24 1.696 -6.596 -5.520 1.00 22.03 C ATOM 321 NE ARG A 24 0.442 -7.337 -5.413 1.00 72.42 N ATOM 322 CZ ARG A 24 -0.310 -7.665 -6.457 1.00 51.15 C ATOM 323 NH1 ARG A 24 0.062 -7.319 -7.681 1.00 0.15 N ATOM 324 NH2 ARG A 24 -1.438 -8.341 -6.277 1.00 2.41 N ATOM 0 H ARG A 24 0.905 -2.377 -3.057 1.00 21.34 H new ATOM 0 HA ARG A 24 0.940 -5.314 -3.400 1.00 21.41 H new ATOM 0 HB2 ARG A 24 1.937 -3.172 -5.182 1.00 31.31 H new ATOM 0 HB3 ARG A 24 3.143 -4.382 -4.793 1.00 31.31 H new ATOM 0 HG2 ARG A 24 0.396 -4.947 -5.972 1.00 1.11 H new ATOM 0 HG3 ARG A 24 1.905 -4.934 -6.864 1.00 1.11 H new ATOM 0 HD2 ARG A 24 2.331 -7.064 -6.273 1.00 22.03 H new ATOM 0 HD3 ARG A 24 2.232 -6.651 -4.572 1.00 22.03 H new ATOM 0 HE ARG A 24 0.126 -7.618 -4.485 1.00 72.42 H new ATOM 0 HH11 ARG A 24 0.928 -6.799 -7.823 1.00 0.15 H new ATOM 0 HH12 ARG A 24 -0.518 -7.572 -8.481 1.00 0.15 H new ATOM 0 HH21 ARG A 24 -1.728 -8.609 -5.336 1.00 2.41 H new ATOM 0 HH22 ARG A 24 -2.015 -8.593 -7.079 1.00 2.41 H new ATOM 335 N CYS A 25 2.211 -3.960 -1.183 1.00 43.43 N ATOM 336 CA CYS A 25 3.172 -3.903 -0.088 1.00 42.23 C ATOM 337 C CYS A 25 3.260 -5.248 0.628 1.00 34.23 C ATOM 338 O CYS A 25 2.291 -6.008 0.666 1.00 13.14 O ATOM 339 CB CYS A 25 2.779 -2.809 0.906 1.00 20.11 C ATOM 340 SG CYS A 25 4.172 -2.160 1.885 1.00 35.53 S ATOM 0 H CYS A 25 1.264 -3.681 -0.927 1.00 43.43 H new ATOM 0 HA CYS A 25 4.151 -3.669 -0.507 1.00 42.23 H new ATOM 0 HB2 CYS A 25 2.317 -1.986 0.361 1.00 20.11 H new ATOM 0 HB3 CYS A 25 2.024 -3.204 1.586 1.00 20.11 H new ATOM 344 N LEU A 26 4.426 -5.534 1.195 1.00 72.20 N ATOM 345 CA LEU A 26 4.642 -6.787 1.912 1.00 55.12 C ATOM 346 C LEU A 26 5.309 -6.535 3.260 1.00 43.12 C ATOM 347 O LEU A 26 6.053 -5.568 3.425 1.00 44.04 O ATOM 348 CB LEU A 26 5.501 -7.735 1.074 1.00 32.20 C ATOM 349 CG LEU A 26 5.559 -9.187 1.552 1.00 51.14 C ATOM 350 CD1 LEU A 26 4.315 -9.943 1.112 1.00 41.23 C ATOM 351 CD2 LEU A 26 6.814 -9.870 1.028 1.00 33.40 C ATOM 0 H LEU A 26 5.237 -4.916 1.173 1.00 72.20 H new ATOM 0 HA LEU A 26 3.670 -7.248 2.089 1.00 55.12 H new ATOM 0 HB2 LEU A 26 5.125 -7.725 0.051 1.00 32.20 H new ATOM 0 HB3 LEU A 26 6.517 -7.342 1.044 1.00 32.20 H new ATOM 0 HG LEU A 26 5.595 -9.191 2.641 1.00 51.14 H new ATOM 0 HD11 LEU A 26 4.373 -10.974 1.461 1.00 41.23 H new ATOM 0 HD12 LEU A 26 3.431 -9.466 1.535 1.00 41.23 H new ATOM 0 HD13 LEU A 26 4.248 -9.931 0.024 1.00 41.23 H new ATOM 0 HD21 LEU A 26 6.839 -10.902 1.377 1.00 33.40 H new ATOM 0 HD22 LEU A 26 6.808 -9.856 -0.062 1.00 33.40 H new ATOM 0 HD23 LEU A 26 7.695 -9.342 1.393 1.00 33.40 H new ATOM 362 N PHE A 27 5.040 -7.413 4.221 1.00 74.42 N ATOM 363 CA PHE A 27 5.616 -7.287 5.555 1.00 12.34 C ATOM 364 C PHE A 27 7.125 -7.506 5.519 1.00 21.32 C ATOM 365 O PHE A 27 7.865 -6.946 6.329 1.00 65.24 O ATOM 366 CB PHE A 27 4.966 -8.289 6.511 1.00 52.45 C ATOM 367 CG PHE A 27 3.632 -7.839 7.035 1.00 34.22 C ATOM 368 CD1 PHE A 27 3.417 -7.711 8.399 1.00 21.20 C ATOM 369 CD2 PHE A 27 2.594 -7.546 6.166 1.00 13.42 C ATOM 370 CE1 PHE A 27 2.191 -7.297 8.885 1.00 44.41 C ATOM 371 CE2 PHE A 27 1.367 -7.131 6.647 1.00 22.04 C ATOM 372 CZ PHE A 27 1.165 -7.008 8.007 1.00 55.32 C ATOM 0 H PHE A 27 4.427 -8.219 4.101 1.00 74.42 H new ATOM 0 HA PHE A 27 5.422 -6.276 5.913 1.00 12.34 H new ATOM 0 HB2 PHE A 27 4.843 -9.242 5.997 1.00 52.45 H new ATOM 0 HB3 PHE A 27 5.637 -8.465 7.352 1.00 52.45 H new ATOM 0 HD1 PHE A 27 4.216 -7.937 9.089 1.00 21.20 H new ATOM 0 HD2 PHE A 27 2.745 -7.643 5.101 1.00 13.42 H new ATOM 0 HE1 PHE A 27 2.036 -7.200 9.949 1.00 44.41 H new ATOM 0 HE2 PHE A 27 0.566 -6.903 5.959 1.00 22.04 H new ATOM 0 HZ PHE A 27 0.206 -6.686 8.384 1.00 55.32 H new ATOM 381 N TYR A 28 7.576 -8.325 4.575 1.00 24.15 N ATOM 382 CA TYR A 28 8.996 -8.621 4.435 1.00 42.22 C ATOM 383 C TYR A 28 9.686 -7.579 3.560 1.00 64.32 C ATOM 384 O TYR A 28 10.715 -7.019 3.937 1.00 52.42 O ATOM 385 CB TYR A 28 9.191 -10.015 3.835 1.00 43.05 C ATOM 386 CG TYR A 28 8.692 -11.132 4.725 1.00 43.42 C ATOM 387 CD1 TYR A 28 7.407 -11.641 4.580 1.00 4.24 C ATOM 388 CD2 TYR A 28 9.505 -11.676 5.712 1.00 65.43 C ATOM 389 CE1 TYR A 28 6.948 -12.660 5.391 1.00 31.12 C ATOM 390 CE2 TYR A 28 9.054 -12.697 6.526 1.00 14.24 C ATOM 391 CZ TYR A 28 7.774 -13.185 6.362 1.00 71.23 C ATOM 392 OH TYR A 28 7.321 -14.201 7.172 1.00 4.41 O ATOM 0 H TYR A 28 6.978 -8.795 3.896 1.00 24.15 H new ATOM 0 HA TYR A 28 9.446 -8.593 5.427 1.00 42.22 H new ATOM 0 HB2 TYR A 28 8.672 -10.065 2.878 1.00 43.05 H new ATOM 0 HB3 TYR A 28 10.251 -10.169 3.632 1.00 43.05 H new ATOM 0 HD1 TYR A 28 6.757 -11.233 3.820 1.00 4.24 H new ATOM 0 HD2 TYR A 28 10.506 -11.294 5.845 1.00 65.43 H new ATOM 0 HE1 TYR A 28 5.946 -13.044 5.265 1.00 31.12 H new ATOM 0 HE2 TYR A 28 9.700 -13.111 7.286 1.00 14.24 H new ATOM 0 HH TYR A 28 8.027 -14.457 7.802 1.00 4.41 H new ATOM 401 N ALA A 29 9.111 -7.324 2.389 1.00 61.12 N ATOM 402 CA ALA A 29 9.668 -6.347 1.461 1.00 21.34 C ATOM 403 C ALA A 29 9.544 -4.932 2.014 1.00 24.31 C ATOM 404 O ALA A 29 10.463 -4.123 1.886 1.00 43.14 O ATOM 405 CB ALA A 29 8.977 -6.450 0.109 1.00 2.14 C ATOM 0 H ALA A 29 8.260 -7.780 2.061 1.00 61.12 H new ATOM 0 HA ALA A 29 10.728 -6.567 1.333 1.00 21.34 H new ATOM 0 HB1 ALA A 29 9.403 -5.715 -0.574 1.00 2.14 H new ATOM 0 HB2 ALA A 29 9.122 -7.451 -0.298 1.00 2.14 H new ATOM 0 HB3 ALA A 29 7.911 -6.258 0.230 1.00 2.14 H new ATOM 411 N ALA A 30 8.402 -4.639 2.629 1.00 71.15 N ATOM 412 CA ALA A 30 8.160 -3.321 3.203 1.00 3.03 C ATOM 413 C ALA A 30 8.173 -2.243 2.125 1.00 12.05 C ATOM 414 O ALA A 30 8.175 -1.049 2.426 1.00 32.52 O ATOM 415 CB ALA A 30 9.195 -3.013 4.274 1.00 72.24 C ATOM 0 H ALA A 30 7.631 -5.297 2.742 1.00 71.15 H new ATOM 0 HA ALA A 30 7.171 -3.327 3.662 1.00 3.03 H new ATOM 0 HB1 ALA A 30 9.002 -2.026 4.694 1.00 72.24 H new ATOM 0 HB2 ALA A 30 9.135 -3.761 5.064 1.00 72.24 H new ATOM 0 HB3 ALA A 30 10.192 -3.031 3.833 1.00 72.24 H new ATOM 421 N LYS A 31 8.182 -2.670 0.867 1.00 34.24 N ATOM 422 CA LYS A 31 8.195 -1.741 -0.257 1.00 22.22 C ATOM 423 C LYS A 31 7.316 -2.253 -1.395 1.00 22.40 C ATOM 424 O LYS A 31 7.301 -3.447 -1.693 1.00 1.32 O ATOM 425 CB LYS A 31 9.625 -1.533 -0.757 1.00 4.22 C ATOM 426 CG LYS A 31 9.702 -1.004 -2.179 1.00 12.42 C ATOM 427 CD LYS A 31 9.839 -2.132 -3.188 1.00 61.02 C ATOM 428 CE LYS A 31 11.271 -2.640 -3.266 1.00 62.44 C ATOM 429 NZ LYS A 31 11.776 -2.660 -4.666 1.00 3.33 N ATOM 0 H LYS A 31 8.181 -3.654 0.600 1.00 34.24 H new ATOM 0 HA LYS A 31 7.795 -0.787 0.087 1.00 22.22 H new ATOM 0 HB2 LYS A 31 10.136 -0.837 -0.091 1.00 4.22 H new ATOM 0 HB3 LYS A 31 10.162 -2.480 -0.701 1.00 4.22 H new ATOM 0 HG2 LYS A 31 8.807 -0.423 -2.401 1.00 12.42 H new ATOM 0 HG3 LYS A 31 10.552 -0.328 -2.271 1.00 12.42 H new ATOM 0 HD2 LYS A 31 9.176 -2.952 -2.911 1.00 61.02 H new ATOM 0 HD3 LYS A 31 9.522 -1.783 -4.171 1.00 61.02 H new ATOM 0 HE2 LYS A 31 11.915 -2.006 -2.657 1.00 62.44 H new ATOM 0 HE3 LYS A 31 11.323 -3.645 -2.846 1.00 62.44 H new ATOM 0 HZ1 LYS A 31 12.755 -3.012 -4.677 1.00 3.33 H new ATOM 0 HZ2 LYS A 31 11.177 -3.285 -5.242 1.00 3.33 H new ATOM 0 HZ3 LYS A 31 11.750 -1.697 -5.058 1.00 3.33 H new ATOM 439 N CYS A 32 6.585 -1.340 -2.028 1.00 14.43 N ATOM 440 CA CYS A 32 5.705 -1.697 -3.133 1.00 55.04 C ATOM 441 C CYS A 32 6.458 -2.501 -4.190 1.00 42.15 C ATOM 442 O CYS A 32 7.361 -1.987 -4.851 1.00 65.14 O ATOM 443 CB CYS A 32 5.107 -0.439 -3.764 1.00 44.43 C ATOM 444 SG CYS A 32 3.297 -0.315 -3.605 1.00 21.24 S ATOM 0 H CYS A 32 6.586 -0.347 -1.793 1.00 14.43 H new ATOM 0 HA CYS A 32 4.899 -2.315 -2.737 1.00 55.04 H new ATOM 0 HB2 CYS A 32 5.562 0.437 -3.303 1.00 44.43 H new ATOM 0 HB3 CYS A 32 5.370 -0.416 -4.821 1.00 44.43 H new ATOM 448 N VAL A 33 6.080 -3.766 -4.344 1.00 0.54 N ATOM 449 CA VAL A 33 6.717 -4.641 -5.321 1.00 35.11 C ATOM 450 C VAL A 33 5.723 -5.096 -6.384 1.00 1.55 C ATOM 451 O VAL A 33 4.610 -5.517 -6.067 1.00 55.23 O ATOM 452 CB VAL A 33 7.333 -5.881 -4.646 1.00 31.33 C ATOM 453 CG1 VAL A 33 8.688 -5.543 -4.042 1.00 71.52 C ATOM 454 CG2 VAL A 33 6.391 -6.435 -3.588 1.00 3.21 C ATOM 0 H VAL A 33 5.336 -4.208 -3.804 1.00 0.54 H new ATOM 0 HA VAL A 33 7.510 -4.062 -5.794 1.00 35.11 H new ATOM 0 HB VAL A 33 7.482 -6.649 -5.404 1.00 31.33 H new ATOM 0 HG11 VAL A 33 9.108 -6.431 -3.570 1.00 71.52 H new ATOM 0 HG12 VAL A 33 9.360 -5.198 -4.827 1.00 71.52 H new ATOM 0 HG13 VAL A 33 8.568 -4.758 -3.296 1.00 71.52 H new ATOM 0 HG21 VAL A 33 6.842 -7.311 -3.122 1.00 3.21 H new ATOM 0 HG22 VAL A 33 6.208 -5.674 -2.830 1.00 3.21 H new ATOM 0 HG23 VAL A 33 5.447 -6.718 -4.054 1.00 3.21 H new ATOM 464 N SER A 34 6.132 -5.009 -7.645 1.00 34.41 N ATOM 465 CA SER A 34 5.275 -5.408 -8.755 1.00 1.31 C ATOM 466 C SER A 34 4.770 -6.835 -8.565 1.00 14.03 C ATOM 467 O SER A 34 5.494 -7.701 -8.080 1.00 14.13 O ATOM 468 CB SER A 34 6.035 -5.296 -10.079 1.00 75.31 C ATOM 469 OG SER A 34 5.283 -5.848 -11.146 1.00 52.24 O ATOM 0 H SER A 34 7.051 -4.666 -7.924 1.00 34.41 H new ATOM 0 HA SER A 34 4.416 -4.737 -8.779 1.00 1.31 H new ATOM 0 HB2 SER A 34 6.255 -4.249 -10.288 1.00 75.31 H new ATOM 0 HB3 SER A 34 6.991 -5.813 -9.998 1.00 75.31 H new ATOM 0 HG SER A 34 5.789 -5.763 -11.981 1.00 52.24 H new