USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=4 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= -0.213 K(o=-0.21,f=-1.6) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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=-0.025) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -12:sc= 0.113 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 0.387 9.829 -6.838 1.00 43.01 N ATOM 76 CA GLN A 6 0.063 8.560 -6.200 1.00 41.20 C ATOM 77 C GLN A 6 0.513 8.552 -4.743 1.00 73.21 C ATOM 78 O GLN A 6 1.092 9.524 -4.256 1.00 30.24 O ATOM 79 CB GLN A 6 0.721 7.403 -6.954 1.00 64.51 C ATOM 80 CG GLN A 6 -0.250 6.605 -7.810 1.00 0.03 C ATOM 81 CD GLN A 6 0.186 5.165 -7.999 1.00 2.42 C ATOM 82 OE1 GLN A 6 0.702 4.534 -7.076 1.00 32.32 O ATOM 83 NE2 GLN A 6 -0.017 4.637 -9.201 1.00 71.04 N ATOM 0 HA GLN A 6 -1.019 8.435 -6.228 1.00 41.20 H new ATOM 0 HB2 GLN A 6 1.513 7.798 -7.590 1.00 64.51 H new ATOM 0 HB3 GLN A 6 1.194 6.734 -6.235 1.00 64.51 H new ATOM 0 HG2 GLN A 6 -1.237 6.624 -7.347 1.00 0.03 H new ATOM 0 HG3 GLN A 6 -0.346 7.083 -8.785 1.00 0.03 H new ATOM 0 HE21 GLN A 6 -0.448 5.196 -9.937 1.00 71.04 H new ATOM 0 HE22 GLN A 6 0.258 3.673 -9.387 1.00 71.04 H new ATOM 90 N CYS A 7 0.243 7.451 -4.051 1.00 60.03 N ATOM 91 CA CYS A 7 0.619 7.317 -2.649 1.00 74.31 C ATOM 92 C CYS A 7 1.997 6.676 -2.514 1.00 41.34 C ATOM 93 O CYS A 7 2.884 7.219 -1.853 1.00 64.53 O ATOM 94 CB CYS A 7 -0.419 6.480 -1.898 1.00 2.41 C ATOM 95 SG CYS A 7 -2.143 6.833 -2.371 1.00 33.30 S ATOM 0 H CYS A 7 -0.235 6.638 -4.439 1.00 60.03 H new ATOM 0 HA CYS A 7 0.657 8.315 -2.213 1.00 74.31 H new ATOM 0 HB2 CYS A 7 -0.214 5.424 -2.074 1.00 2.41 H new ATOM 0 HB3 CYS A 7 -0.304 6.653 -0.828 1.00 2.41 H new ATOM 99 N LYS A 8 2.171 5.521 -3.146 1.00 50.45 N ATOM 100 CA LYS A 8 3.442 4.806 -3.099 1.00 14.15 C ATOM 101 C LYS A 8 3.541 3.797 -4.237 1.00 2.44 C ATOM 102 O LYS A 8 2.926 2.731 -4.192 1.00 25.42 O ATOM 103 CB LYS A 8 3.599 4.092 -1.754 1.00 45.25 C ATOM 104 CG LYS A 8 4.227 4.957 -0.676 1.00 75.25 C ATOM 105 CD LYS A 8 3.201 5.399 0.353 1.00 73.21 C ATOM 106 CE LYS A 8 3.492 4.807 1.723 1.00 61.44 C ATOM 107 NZ LYS A 8 2.540 5.303 2.756 1.00 64.31 N ATOM 0 H LYS A 8 1.448 5.059 -3.697 1.00 50.45 H new ATOM 0 HA LYS A 8 4.245 5.534 -3.213 1.00 14.15 H new ATOM 0 HB2 LYS A 8 2.619 3.756 -1.414 1.00 45.25 H new ATOM 0 HB3 LYS A 8 4.210 3.201 -1.895 1.00 45.25 H new ATOM 0 HG2 LYS A 8 5.024 4.402 -0.181 1.00 75.25 H new ATOM 0 HG3 LYS A 8 4.686 5.834 -1.133 1.00 75.25 H new ATOM 0 HD2 LYS A 8 3.197 6.487 0.419 1.00 73.21 H new ATOM 0 HD3 LYS A 8 2.206 5.096 0.029 1.00 73.21 H new ATOM 0 HE2 LYS A 8 3.434 3.720 1.668 1.00 61.44 H new ATOM 0 HE3 LYS A 8 4.511 5.058 2.018 1.00 61.44 H new ATOM 0 HZ1 LYS A 8 2.772 4.876 3.676 1.00 64.31 H new ATOM 0 HZ2 LYS A 8 2.613 6.338 2.827 1.00 64.31 H new ATOM 0 HZ3 LYS A 8 1.570 5.042 2.488 1.00 64.31 H new ATOM 117 N LYS A 9 4.318 4.139 -5.259 1.00 61.20 N ATOM 118 CA LYS A 9 4.500 3.261 -6.410 1.00 45.51 C ATOM 119 C LYS A 9 5.546 2.190 -6.118 1.00 53.34 C ATOM 120 O LYS A 9 6.020 2.065 -4.988 1.00 41.01 O ATOM 121 CB LYS A 9 4.917 4.076 -7.637 1.00 23.31 C ATOM 122 CG LYS A 9 3.964 5.211 -7.967 1.00 74.25 C ATOM 123 CD LYS A 9 3.549 5.183 -9.428 1.00 43.40 C ATOM 124 CE LYS A 9 4.529 5.951 -10.301 1.00 12.14 C ATOM 125 NZ LYS A 9 3.834 6.912 -11.202 1.00 0.04 N ATOM 0 H LYS A 9 4.832 5.018 -5.314 1.00 61.20 H new ATOM 0 HA LYS A 9 3.549 2.768 -6.614 1.00 45.51 H new ATOM 0 HB2 LYS A 9 5.913 4.486 -7.469 1.00 23.31 H new ATOM 0 HB3 LYS A 9 4.988 3.411 -8.497 1.00 23.31 H new ATOM 0 HG2 LYS A 9 3.079 5.140 -7.335 1.00 74.25 H new ATOM 0 HG3 LYS A 9 4.441 6.165 -7.741 1.00 74.25 H new ATOM 0 HD2 LYS A 9 3.488 4.150 -9.770 1.00 43.40 H new ATOM 0 HD3 LYS A 9 2.553 5.613 -9.533 1.00 43.40 H new ATOM 0 HE2 LYS A 9 5.233 6.491 -9.668 1.00 12.14 H new ATOM 0 HE3 LYS A 9 5.111 5.249 -10.898 1.00 12.14 H new ATOM 0 HZ1 LYS A 9 4.536 7.416 -11.780 1.00 0.04 H new ATOM 0 HZ2 LYS A 9 3.180 6.394 -11.824 1.00 0.04 H new ATOM 0 HZ3 LYS A 9 3.299 7.598 -10.632 1.00 0.04 H new ATOM 135 N ILE A 10 5.901 1.422 -7.141 1.00 40.30 N ATOM 136 CA ILE A 10 6.893 0.364 -6.993 1.00 72.53 C ATOM 137 C ILE A 10 8.245 0.932 -6.573 1.00 23.42 C ATOM 138 O ILE A 10 8.826 1.762 -7.270 1.00 32.55 O ATOM 139 CB ILE A 10 7.069 -0.430 -8.301 1.00 11.12 C ATOM 140 CG1 ILE A 10 5.717 -0.961 -8.786 1.00 12.50 C ATOM 141 CG2 ILE A 10 8.051 -1.573 -8.099 1.00 24.13 C ATOM 142 CD1 ILE A 10 5.004 -1.820 -7.764 1.00 50.10 C ATOM 0 H ILE A 10 5.517 1.512 -8.082 1.00 40.30 H new ATOM 0 HA ILE A 10 6.525 -0.306 -6.216 1.00 72.53 H new ATOM 0 HB ILE A 10 7.471 0.238 -9.063 1.00 11.12 H new ATOM 0 HG12 ILE A 10 5.078 -0.118 -9.050 1.00 12.50 H new ATOM 0 HG13 ILE A 10 5.869 -1.543 -9.695 1.00 12.50 H new ATOM 0 HG21 ILE A 10 8.164 -2.124 -9.032 1.00 24.13 H new ATOM 0 HG22 ILE A 10 9.018 -1.172 -7.794 1.00 24.13 H new ATOM 0 HG23 ILE A 10 7.676 -2.243 -7.325 1.00 24.13 H new ATOM 0 HD11 ILE A 10 4.054 -2.161 -8.175 1.00 50.10 H new ATOM 0 HD12 ILE A 10 5.624 -2.682 -7.518 1.00 50.10 H new ATOM 0 HD13 ILE A 10 4.820 -1.236 -6.862 1.00 50.10 H new ATOM 153 N GLY A 11 8.741 0.476 -5.426 1.00 3.24 N ATOM 154 CA GLY A 11 10.021 0.948 -4.932 1.00 50.44 C ATOM 155 C GLY A 11 9.875 1.915 -3.774 1.00 32.53 C ATOM 156 O GLY A 11 10.866 2.441 -3.269 1.00 22.21 O ATOM 0 H GLY A 11 8.279 -0.212 -4.831 1.00 3.24 H new ATOM 0 HA2 GLY A 11 10.622 0.095 -4.616 1.00 50.44 H new ATOM 0 HA3 GLY A 11 10.562 1.436 -5.743 1.00 50.44 H new ATOM 160 N GLU A 12 8.635 2.151 -3.355 1.00 11.04 N ATOM 161 CA GLU A 12 8.364 3.064 -2.251 1.00 72.23 C ATOM 162 C GLU A 12 8.361 2.321 -0.917 1.00 10.32 C ATOM 163 O GLU A 12 8.482 1.096 -0.878 1.00 45.23 O ATOM 164 CB GLU A 12 7.020 3.765 -2.458 1.00 14.51 C ATOM 165 CG GLU A 12 7.009 4.722 -3.639 1.00 22.04 C ATOM 166 CD GLU A 12 8.309 5.487 -3.782 1.00 61.32 C ATOM 167 OE1 GLU A 12 8.481 6.503 -3.077 1.00 30.33 O ATOM 168 OE2 GLU A 12 9.156 5.071 -4.600 1.00 54.22 O ATOM 0 H GLU A 12 7.804 1.723 -3.763 1.00 11.04 H new ATOM 0 HA GLU A 12 9.157 3.811 -2.229 1.00 72.23 H new ATOM 0 HB2 GLU A 12 6.246 3.012 -2.604 1.00 14.51 H new ATOM 0 HB3 GLU A 12 6.763 4.315 -1.553 1.00 14.51 H new ATOM 0 HG2 GLU A 12 6.819 4.161 -4.554 1.00 22.04 H new ATOM 0 HG3 GLU A 12 6.187 5.428 -3.522 1.00 22.04 H new ATOM 173 N HIS A 13 8.224 3.071 0.171 1.00 34.15 N ATOM 174 CA HIS A 13 8.205 2.483 1.506 1.00 13.40 C ATOM 175 C HIS A 13 6.783 2.424 2.054 1.00 24.02 C ATOM 176 O HIS A 13 5.984 3.336 1.836 1.00 41.11 O ATOM 177 CB HIS A 13 9.096 3.288 2.453 1.00 24.43 C ATOM 178 CG HIS A 13 9.352 2.606 3.760 1.00 65.33 C ATOM 179 ND1 HIS A 13 8.558 2.786 4.872 1.00 41.43 N ATOM 180 CD2 HIS A 13 10.321 1.736 4.130 1.00 32.34 C ATOM 181 CE1 HIS A 13 9.028 2.058 5.870 1.00 21.35 C ATOM 182 NE2 HIS A 13 10.098 1.411 5.445 1.00 4.21 N ATOM 0 H HIS A 13 8.125 4.086 0.155 1.00 34.15 H new ATOM 0 HA HIS A 13 8.590 1.466 1.433 1.00 13.40 H new ATOM 0 HB2 HIS A 13 10.049 3.484 1.962 1.00 24.43 H new ATOM 0 HB3 HIS A 13 8.630 4.255 2.643 1.00 24.43 H new ATOM 0 HD2 HIS A 13 11.121 1.366 3.506 1.00 32.34 H new ATOM 0 HE1 HIS A 13 8.609 2.002 6.864 1.00 21.35 H new ATOM 0 HE2 HIS A 13 10.666 0.774 6.003 1.00 4.21 H new ATOM 189 N CYS A 14 6.473 1.346 2.767 1.00 31.41 N ATOM 190 CA CYS A 14 5.147 1.167 3.345 1.00 10.24 C ATOM 191 C CYS A 14 5.144 0.025 4.357 1.00 50.24 C ATOM 192 O CYS A 14 5.856 -0.966 4.191 1.00 1.54 O ATOM 193 CB CYS A 14 4.120 0.891 2.245 1.00 4.14 C ATOM 194 SG CYS A 14 4.641 -0.373 1.042 1.00 62.05 S ATOM 0 H CYS A 14 7.123 0.583 2.958 1.00 31.41 H new ATOM 0 HA CYS A 14 4.877 2.088 3.862 1.00 10.24 H new ATOM 0 HB2 CYS A 14 3.185 0.574 2.707 1.00 4.14 H new ATOM 0 HB3 CYS A 14 3.914 1.820 1.714 1.00 4.14 H new ATOM 198 N TYR A 15 4.339 0.170 5.403 1.00 63.22 N ATOM 199 CA TYR A 15 4.246 -0.848 6.443 1.00 52.43 C ATOM 200 C TYR A 15 3.189 -1.890 6.091 1.00 65.00 C ATOM 201 O TYR A 15 3.326 -3.068 6.423 1.00 64.51 O ATOM 202 CB TYR A 15 3.913 -0.203 7.789 1.00 54.43 C ATOM 203 CG TYR A 15 5.038 0.636 8.354 1.00 71.20 C ATOM 204 CD1 TYR A 15 5.989 0.078 9.199 1.00 24.45 C ATOM 205 CD2 TYR A 15 5.147 1.986 8.043 1.00 52.01 C ATOM 206 CE1 TYR A 15 7.018 0.841 9.717 1.00 55.55 C ATOM 207 CE2 TYR A 15 6.174 2.755 8.555 1.00 75.04 C ATOM 208 CZ TYR A 15 7.107 2.179 9.392 1.00 34.32 C ATOM 209 OH TYR A 15 8.129 2.943 9.905 1.00 52.33 O ATOM 0 H TYR A 15 3.741 0.983 5.554 1.00 63.22 H new ATOM 0 HA TYR A 15 5.213 -1.346 6.516 1.00 52.43 H new ATOM 0 HB2 TYR A 15 3.028 0.422 7.674 1.00 54.43 H new ATOM 0 HB3 TYR A 15 3.660 -0.985 8.505 1.00 54.43 H new ATOM 0 HD1 TYR A 15 5.923 -0.969 9.455 1.00 24.45 H new ATOM 0 HD2 TYR A 15 4.417 2.441 7.390 1.00 52.01 H new ATOM 0 HE1 TYR A 15 7.749 0.392 10.373 1.00 55.55 H new ATOM 0 HE2 TYR A 15 6.246 3.802 8.301 1.00 75.04 H new ATOM 0 HH TYR A 15 8.046 3.863 9.577 1.00 52.33 H new ATOM 218 N VAL A 16 2.134 -1.449 5.414 1.00 5.31 N ATOM 219 CA VAL A 16 1.053 -2.342 5.014 1.00 50.32 C ATOM 220 C VAL A 16 0.651 -2.102 3.563 1.00 14.41 C ATOM 221 O VAL A 16 1.165 -1.196 2.907 1.00 52.01 O ATOM 222 CB VAL A 16 -0.184 -2.165 5.914 1.00 40.21 C ATOM 223 CG1 VAL A 16 0.060 -2.782 7.283 1.00 22.04 C ATOM 224 CG2 VAL A 16 -0.544 -0.693 6.040 1.00 52.25 C ATOM 0 H VAL A 16 2.005 -0.478 5.131 1.00 5.31 H new ATOM 0 HA VAL A 16 1.428 -3.360 5.121 1.00 50.32 H new ATOM 0 HB VAL A 16 -1.025 -2.683 5.453 1.00 40.21 H new ATOM 0 HG11 VAL A 16 -0.825 -2.648 7.906 1.00 22.04 H new ATOM 0 HG12 VAL A 16 0.266 -3.846 7.171 1.00 22.04 H new ATOM 0 HG13 VAL A 16 0.913 -2.295 7.755 1.00 22.04 H new ATOM 0 HG21 VAL A 16 -1.420 -0.586 6.679 1.00 52.25 H new ATOM 0 HG22 VAL A 16 0.293 -0.150 6.478 1.00 52.25 H new ATOM 0 HG23 VAL A 16 -0.763 -0.286 5.053 1.00 52.25 H new ATOM 234 N ALA A 17 -0.271 -2.921 3.067 1.00 54.22 N ATOM 235 CA ALA A 17 -0.745 -2.797 1.694 1.00 71.23 C ATOM 236 C ALA A 17 -1.561 -1.523 1.509 1.00 11.43 C ATOM 237 O ALA A 17 -1.409 -0.817 0.511 1.00 13.55 O ATOM 238 CB ALA A 17 -1.570 -4.016 1.309 1.00 54.11 C ATOM 0 H ALA A 17 -0.705 -3.678 3.596 1.00 54.22 H new ATOM 0 HA ALA A 17 0.124 -2.739 1.039 1.00 71.23 H new ATOM 0 HB1 ALA A 17 -1.918 -3.910 0.281 1.00 54.11 H new ATOM 0 HB2 ALA A 17 -0.956 -4.913 1.394 1.00 54.11 H new ATOM 0 HB3 ALA A 17 -2.428 -4.100 1.976 1.00 54.11 H new ATOM 244 N ASP A 18 -2.427 -1.234 2.475 1.00 11.15 N ATOM 245 CA ASP A 18 -3.268 -0.044 2.417 1.00 13.30 C ATOM 246 C ASP A 18 -2.421 1.211 2.231 1.00 11.20 C ATOM 247 O ASP A 18 -2.841 2.162 1.575 1.00 54.21 O ATOM 248 CB ASP A 18 -4.107 0.075 3.690 1.00 72.23 C ATOM 249 CG ASP A 18 -4.995 -1.133 3.914 1.00 15.13 C ATOM 250 OD1 ASP A 18 -6.012 -1.262 3.200 1.00 43.33 O ATOM 251 OD2 ASP A 18 -4.672 -1.950 4.801 1.00 72.10 O ATOM 0 H ASP A 18 -2.565 -1.808 3.307 1.00 11.15 H new ATOM 0 HA ASP A 18 -3.934 -0.141 1.560 1.00 13.30 H new ATOM 0 HB2 ASP A 18 -3.445 0.200 4.547 1.00 72.23 H new ATOM 0 HB3 ASP A 18 -4.725 0.971 3.632 1.00 72.23 H new ATOM 255 N GLU A 19 -1.227 1.205 2.816 1.00 44.21 N ATOM 256 CA GLU A 19 -0.322 2.344 2.716 1.00 70.24 C ATOM 257 C GLU A 19 0.069 2.603 1.264 1.00 54.23 C ATOM 258 O GLU A 19 0.303 3.744 0.866 1.00 72.44 O ATOM 259 CB GLU A 19 0.932 2.104 3.559 1.00 3.45 C ATOM 260 CG GLU A 19 1.010 2.980 4.798 1.00 23.14 C ATOM 261 CD GLU A 19 0.144 2.466 5.933 1.00 31.23 C ATOM 262 OE1 GLU A 19 0.700 2.144 7.002 1.00 34.31 O ATOM 263 OE2 GLU A 19 -1.088 2.387 5.749 1.00 21.53 O ATOM 0 H GLU A 19 -0.864 0.425 3.364 1.00 44.21 H new ATOM 0 HA GLU A 19 -0.843 3.223 3.096 1.00 70.24 H new ATOM 0 HB2 GLU A 19 0.961 1.057 3.862 1.00 3.45 H new ATOM 0 HB3 GLU A 19 1.813 2.282 2.943 1.00 3.45 H new ATOM 0 HG2 GLU A 19 2.046 3.037 5.133 1.00 23.14 H new ATOM 0 HG3 GLU A 19 0.702 3.994 4.542 1.00 23.14 H new ATOM 268 N CYS A 20 0.139 1.534 0.478 1.00 12.33 N ATOM 269 CA CYS A 20 0.504 1.642 -0.930 1.00 35.21 C ATOM 270 C CYS A 20 -0.737 1.829 -1.799 1.00 41.05 C ATOM 271 O CYS A 20 -1.687 1.051 -1.720 1.00 32.13 O ATOM 272 CB CYS A 20 1.270 0.397 -1.377 1.00 53.00 C ATOM 273 SG CYS A 20 2.983 0.727 -1.904 1.00 4.22 S ATOM 0 H CYS A 20 -0.052 0.583 0.792 1.00 12.33 H new ATOM 0 HA CYS A 20 1.145 2.516 -1.048 1.00 35.21 H new ATOM 0 HB2 CYS A 20 1.285 -0.321 -0.557 1.00 53.00 H new ATOM 0 HB3 CYS A 20 0.732 -0.072 -2.201 1.00 53.00 H new ATOM 277 N CYS A 21 -0.719 2.866 -2.630 1.00 12.50 N ATOM 278 CA CYS A 21 -1.841 3.158 -3.515 1.00 4.44 C ATOM 279 C CYS A 21 -2.105 1.988 -4.459 1.00 32.03 C ATOM 280 O CYS A 21 -3.238 1.766 -4.886 1.00 13.43 O ATOM 281 CB CYS A 21 -1.563 4.427 -4.323 1.00 22.10 C ATOM 282 SG CYS A 21 -2.711 5.798 -3.970 1.00 13.22 S ATOM 0 H CYS A 21 0.061 3.519 -2.709 1.00 12.50 H new ATOM 0 HA CYS A 21 -2.727 3.314 -2.900 1.00 4.44 H new ATOM 0 HB2 CYS A 21 -0.545 4.758 -4.120 1.00 22.10 H new ATOM 0 HB3 CYS A 21 -1.615 4.188 -5.385 1.00 22.10 H new ATOM 286 N SER A 22 -1.052 1.245 -4.780 1.00 34.32 N ATOM 287 CA SER A 22 -1.170 0.100 -5.677 1.00 4.02 C ATOM 288 C SER A 22 -1.617 -1.143 -4.915 1.00 60.11 C ATOM 289 O SER A 22 -2.064 -2.124 -5.511 1.00 73.30 O ATOM 290 CB SER A 22 0.166 -0.168 -6.373 1.00 64.11 C ATOM 291 OG SER A 22 0.109 -1.356 -7.145 1.00 30.25 O ATOM 0 H SER A 22 -0.108 1.414 -4.433 1.00 34.32 H new ATOM 0 HA SER A 22 -1.924 0.334 -6.429 1.00 4.02 H new ATOM 0 HB2 SER A 22 0.421 0.675 -7.015 1.00 64.11 H new ATOM 0 HB3 SER A 22 0.957 -0.252 -5.628 1.00 64.11 H new ATOM 0 HG SER A 22 -0.708 -1.850 -6.925 1.00 30.25 H new ATOM 296 N LYS A 23 -1.495 -1.095 -3.593 1.00 41.13 N ATOM 297 CA LYS A 23 -1.887 -2.216 -2.747 1.00 41.04 C ATOM 298 C LYS A 23 -1.014 -3.435 -3.019 1.00 44.22 C ATOM 299 O LYS A 23 -1.516 -4.550 -3.163 1.00 31.24 O ATOM 300 CB LYS A 23 -3.358 -2.567 -2.979 1.00 71.41 C ATOM 301 CG LYS A 23 -4.292 -1.372 -2.882 1.00 25.51 C ATOM 302 CD LYS A 23 -5.205 -1.473 -1.672 1.00 62.54 C ATOM 303 CE LYS A 23 -6.281 -0.399 -1.694 1.00 63.21 C ATOM 304 NZ LYS A 23 -7.262 -0.573 -0.588 1.00 71.15 N ATOM 0 H LYS A 23 -1.127 -0.291 -3.084 1.00 41.13 H new ATOM 0 HA LYS A 23 -1.750 -1.918 -1.707 1.00 41.04 H new ATOM 0 HB2 LYS A 23 -3.463 -3.021 -3.964 1.00 71.41 H new ATOM 0 HB3 LYS A 23 -3.663 -3.316 -2.249 1.00 71.41 H new ATOM 0 HG2 LYS A 23 -3.706 -0.455 -2.821 1.00 25.51 H new ATOM 0 HG3 LYS A 23 -4.894 -1.305 -3.788 1.00 25.51 H new ATOM 0 HD2 LYS A 23 -5.673 -2.457 -1.649 1.00 62.54 H new ATOM 0 HD3 LYS A 23 -4.615 -1.379 -0.761 1.00 62.54 H new ATOM 0 HE2 LYS A 23 -5.815 0.583 -1.615 1.00 63.21 H new ATOM 0 HE3 LYS A 23 -6.803 -0.428 -2.650 1.00 63.21 H new ATOM 0 HZ1 LYS A 23 -7.979 0.179 -0.638 1.00 71.15 H new ATOM 0 HZ2 LYS A 23 -7.725 -1.500 -0.678 1.00 71.15 H new ATOM 0 HZ3 LYS A 23 -6.768 -0.520 0.326 1.00 71.15 H new ATOM 314 N ARG A 24 0.295 -3.217 -3.087 1.00 21.34 N ATOM 315 CA ARG A 24 1.239 -4.299 -3.342 1.00 21.41 C ATOM 316 C ARG A 24 2.368 -4.289 -2.316 1.00 0.40 C ATOM 317 O ARG A 24 3.504 -4.649 -2.624 1.00 5.40 O ATOM 318 CB ARG A 24 1.817 -4.179 -4.754 1.00 31.31 C ATOM 319 CG ARG A 24 1.174 -5.122 -5.757 1.00 1.11 C ATOM 320 CD ARG A 24 1.387 -6.577 -5.370 1.00 22.03 C ATOM 321 NE ARG A 24 1.497 -7.445 -6.539 1.00 72.42 N ATOM 322 CZ ARG A 24 0.462 -7.804 -7.289 1.00 51.15 C ATOM 323 NH1 ARG A 24 -0.757 -7.373 -6.993 1.00 0.15 N ATOM 324 NH2 ARG A 24 0.643 -8.596 -8.338 1.00 2.41 N ATOM 0 H ARG A 24 0.727 -2.300 -2.969 1.00 21.34 H new ATOM 0 HA ARG A 24 0.702 -5.243 -3.256 1.00 21.41 H new ATOM 0 HB2 ARG A 24 1.694 -3.153 -5.102 1.00 31.31 H new ATOM 0 HB3 ARG A 24 2.888 -4.377 -4.717 1.00 31.31 H new ATOM 0 HG2 ARG A 24 0.106 -4.914 -5.821 1.00 1.11 H new ATOM 0 HG3 ARG A 24 1.593 -4.943 -6.747 1.00 1.11 H new ATOM 0 HD2 ARG A 24 2.292 -6.663 -4.768 1.00 22.03 H new ATOM 0 HD3 ARG A 24 0.557 -6.911 -4.747 1.00 22.03 H new ATOM 0 HE ARG A 24 2.421 -7.795 -6.794 1.00 72.42 H new ATOM 0 HH11 ARG A 24 -0.901 -6.764 -6.187 1.00 0.15 H new ATOM 0 HH12 ARG A 24 -1.550 -7.650 -7.571 1.00 0.15 H new ATOM 0 HH21 ARG A 24 1.579 -8.930 -8.569 1.00 2.41 H new ATOM 0 HH22 ARG A 24 -0.153 -8.871 -8.913 1.00 2.41 H new ATOM 335 N CYS A 25 2.048 -3.875 -1.095 1.00 43.43 N ATOM 336 CA CYS A 25 3.033 -3.817 -0.023 1.00 42.23 C ATOM 337 C CYS A 25 3.113 -5.149 0.715 1.00 34.23 C ATOM 338 O CYS A 25 2.133 -5.891 0.790 1.00 13.14 O ATOM 339 CB CYS A 25 2.685 -2.696 0.960 1.00 20.11 C ATOM 340 SG CYS A 25 4.111 -2.055 1.893 1.00 35.53 S ATOM 0 H CYS A 25 1.112 -3.574 -0.823 1.00 43.43 H new ATOM 0 HA CYS A 25 4.006 -3.610 -0.469 1.00 42.23 H new ATOM 0 HB2 CYS A 25 2.226 -1.875 0.410 1.00 20.11 H new ATOM 0 HB3 CYS A 25 1.939 -3.064 1.665 1.00 20.11 H new ATOM 344 N LEU A 26 4.287 -5.447 1.262 1.00 72.20 N ATOM 345 CA LEU A 26 4.496 -6.690 1.995 1.00 55.12 C ATOM 346 C LEU A 26 5.198 -6.427 3.324 1.00 43.12 C ATOM 347 O LEU A 26 5.963 -5.472 3.455 1.00 44.04 O ATOM 348 CB LEU A 26 5.319 -7.669 1.156 1.00 32.20 C ATOM 349 CG LEU A 26 5.361 -9.113 1.658 1.00 51.14 C ATOM 350 CD1 LEU A 26 4.095 -9.854 1.260 1.00 41.23 C ATOM 351 CD2 LEU A 26 6.592 -9.829 1.119 1.00 33.40 C ATOM 0 H LEU A 26 5.108 -4.844 1.211 1.00 72.20 H new ATOM 0 HA LEU A 26 3.520 -7.129 2.201 1.00 55.12 H new ATOM 0 HB2 LEU A 26 4.922 -7.670 0.141 1.00 32.20 H new ATOM 0 HB3 LEU A 26 6.341 -7.296 1.098 1.00 32.20 H new ATOM 0 HG LEU A 26 5.421 -9.097 2.746 1.00 51.14 H new ATOM 0 HD11 LEU A 26 4.143 -10.880 1.626 1.00 41.23 H new ATOM 0 HD12 LEU A 26 3.229 -9.354 1.694 1.00 41.23 H new ATOM 0 HD13 LEU A 26 4.003 -9.860 0.174 1.00 41.23 H new ATOM 0 HD21 LEU A 26 6.606 -10.855 1.486 1.00 33.40 H new ATOM 0 HD22 LEU A 26 6.562 -9.834 0.029 1.00 33.40 H new ATOM 0 HD23 LEU A 26 7.490 -9.311 1.455 1.00 33.40 H new ATOM 362 N PHE A 27 4.935 -7.283 4.306 1.00 74.42 N ATOM 363 CA PHE A 27 5.543 -7.144 5.624 1.00 12.34 C ATOM 364 C PHE A 27 7.047 -7.391 5.559 1.00 21.32 C ATOM 365 O PHE A 27 7.815 -6.830 6.341 1.00 65.24 O ATOM 366 CB PHE A 27 4.896 -8.117 6.612 1.00 52.45 C ATOM 367 CG PHE A 27 3.586 -7.632 7.163 1.00 34.22 C ATOM 368 CD1 PHE A 27 3.410 -7.471 8.527 1.00 21.20 C ATOM 369 CD2 PHE A 27 2.531 -7.337 6.315 1.00 13.42 C ATOM 370 CE1 PHE A 27 2.205 -7.024 9.037 1.00 44.41 C ATOM 371 CE2 PHE A 27 1.324 -6.890 6.819 1.00 22.04 C ATOM 372 CZ PHE A 27 1.161 -6.734 8.181 1.00 55.32 C ATOM 0 H PHE A 27 4.305 -8.080 4.214 1.00 74.42 H new ATOM 0 HA PHE A 27 5.376 -6.123 5.968 1.00 12.34 H new ATOM 0 HB2 PHE A 27 4.740 -9.075 6.116 1.00 52.45 H new ATOM 0 HB3 PHE A 27 5.585 -8.294 7.438 1.00 52.45 H new ATOM 0 HD1 PHE A 27 4.223 -7.697 9.200 1.00 21.20 H new ATOM 0 HD2 PHE A 27 2.653 -7.458 5.249 1.00 13.42 H new ATOM 0 HE1 PHE A 27 2.081 -6.902 10.103 1.00 44.41 H new ATOM 0 HE2 PHE A 27 0.509 -6.663 6.148 1.00 22.04 H new ATOM 0 HZ PHE A 27 0.218 -6.386 8.576 1.00 55.32 H new ATOM 381 N TYR A 28 7.461 -8.236 4.620 1.00 24.15 N ATOM 382 CA TYR A 28 8.872 -8.560 4.453 1.00 42.22 C ATOM 383 C TYR A 28 9.561 -7.547 3.545 1.00 64.32 C ATOM 384 O TYR A 28 10.608 -6.999 3.889 1.00 52.42 O ATOM 385 CB TYR A 28 9.029 -9.968 3.876 1.00 43.05 C ATOM 386 CG TYR A 28 8.530 -11.059 4.796 1.00 43.42 C ATOM 387 CD1 TYR A 28 7.233 -11.547 4.689 1.00 4.24 C ATOM 388 CD2 TYR A 28 9.355 -11.601 5.774 1.00 65.43 C ATOM 389 CE1 TYR A 28 6.773 -12.543 5.528 1.00 31.12 C ATOM 390 CE2 TYR A 28 8.904 -12.598 6.617 1.00 14.24 C ATOM 391 CZ TYR A 28 7.612 -13.065 6.491 1.00 71.23 C ATOM 392 OH TYR A 28 7.159 -14.058 7.329 1.00 4.41 O ATOM 0 H TYR A 28 6.839 -8.708 3.964 1.00 24.15 H new ATOM 0 HA TYR A 28 9.345 -8.521 5.434 1.00 42.22 H new ATOM 0 HB2 TYR A 28 8.489 -10.026 2.931 1.00 43.05 H new ATOM 0 HB3 TYR A 28 10.081 -10.145 3.654 1.00 43.05 H new ATOM 0 HD1 TYR A 28 6.573 -11.140 3.937 1.00 4.24 H new ATOM 0 HD2 TYR A 28 10.366 -11.236 5.877 1.00 65.43 H new ATOM 0 HE1 TYR A 28 5.762 -12.911 5.431 1.00 31.12 H new ATOM 0 HE2 TYR A 28 9.559 -13.010 7.371 1.00 14.24 H new ATOM 0 HH TYR A 28 7.874 -14.315 7.948 1.00 4.41 H new ATOM 401 N ALA A 29 8.964 -7.302 2.383 1.00 61.12 N ATOM 402 CA ALA A 29 9.517 -6.352 1.425 1.00 21.34 C ATOM 403 C ALA A 29 9.432 -4.926 1.955 1.00 24.31 C ATOM 404 O ALA A 29 10.361 -4.136 1.791 1.00 43.14 O ATOM 405 CB ALA A 29 8.794 -6.466 0.091 1.00 2.14 C ATOM 0 H ALA A 29 8.097 -7.748 2.082 1.00 61.12 H new ATOM 0 HA ALA A 29 10.569 -6.594 1.277 1.00 21.34 H new ATOM 0 HB1 ALA A 29 9.217 -5.751 -0.614 1.00 2.14 H new ATOM 0 HB2 ALA A 29 8.912 -7.476 -0.301 1.00 2.14 H new ATOM 0 HB3 ALA A 29 7.734 -6.253 0.232 1.00 2.14 H new ATOM 411 N ALA A 30 8.311 -4.600 2.590 1.00 71.15 N ATOM 412 CA ALA A 30 8.105 -3.268 3.145 1.00 3.03 C ATOM 413 C ALA A 30 8.113 -2.210 2.047 1.00 12.05 C ATOM 414 O ALA A 30 8.144 -1.011 2.327 1.00 32.52 O ATOM 415 CB ALA A 30 9.170 -2.961 4.186 1.00 72.24 C ATOM 0 H ALA A 30 7.531 -5.241 2.733 1.00 71.15 H new ATOM 0 HA ALA A 30 7.127 -3.247 3.626 1.00 3.03 H new ATOM 0 HB1 ALA A 30 9.005 -1.963 4.593 1.00 72.24 H new ATOM 0 HB2 ALA A 30 9.115 -3.694 4.990 1.00 72.24 H new ATOM 0 HB3 ALA A 30 10.155 -3.005 3.722 1.00 72.24 H new ATOM 421 N LYS A 31 8.086 -2.659 0.798 1.00 34.24 N ATOM 422 CA LYS A 31 8.089 -1.750 -0.342 1.00 22.22 C ATOM 423 C LYS A 31 7.176 -2.265 -1.451 1.00 22.40 C ATOM 424 O LYS A 31 7.133 -3.464 -1.727 1.00 1.32 O ATOM 425 CB LYS A 31 9.512 -1.577 -0.879 1.00 4.22 C ATOM 426 CG LYS A 31 9.566 -1.075 -2.312 1.00 12.42 C ATOM 427 CD LYS A 31 9.659 -2.225 -3.302 1.00 61.02 C ATOM 428 CE LYS A 31 11.079 -2.759 -3.402 1.00 62.44 C ATOM 429 NZ LYS A 31 11.435 -3.129 -4.799 1.00 3.33 N ATOM 0 H LYS A 31 8.062 -3.648 0.549 1.00 34.24 H new ATOM 0 HA LYS A 31 7.714 -0.784 -0.005 1.00 22.22 H new ATOM 0 HB2 LYS A 31 10.051 -0.879 -0.238 1.00 4.22 H new ATOM 0 HB3 LYS A 31 10.033 -2.533 -0.818 1.00 4.22 H new ATOM 0 HG2 LYS A 31 8.677 -0.482 -2.525 1.00 12.42 H new ATOM 0 HG3 LYS A 31 10.426 -0.416 -2.436 1.00 12.42 H new ATOM 0 HD2 LYS A 31 8.988 -3.027 -2.994 1.00 61.02 H new ATOM 0 HD3 LYS A 31 9.325 -1.889 -4.284 1.00 61.02 H new ATOM 0 HE2 LYS A 31 11.777 -2.006 -3.037 1.00 62.44 H new ATOM 0 HE3 LYS A 31 11.185 -3.631 -2.757 1.00 62.44 H new ATOM 0 HZ1 LYS A 31 12.411 -3.489 -4.825 1.00 3.33 H new ATOM 0 HZ2 LYS A 31 10.785 -3.866 -5.139 1.00 3.33 H new ATOM 0 HZ3 LYS A 31 11.358 -2.291 -5.410 1.00 3.33 H new ATOM 439 N CYS A 32 6.448 -1.352 -2.084 1.00 14.43 N ATOM 440 CA CYS A 32 5.537 -1.712 -3.163 1.00 55.04 C ATOM 441 C CYS A 32 6.250 -2.548 -4.221 1.00 42.15 C ATOM 442 O CYS A 32 7.147 -2.062 -4.910 1.00 65.14 O ATOM 443 CB CYS A 32 4.947 -0.454 -3.802 1.00 44.43 C ATOM 444 SG CYS A 32 3.142 -0.294 -3.605 1.00 21.24 S ATOM 0 H CYS A 32 6.471 -0.355 -1.868 1.00 14.43 H new ATOM 0 HA CYS A 32 4.729 -2.308 -2.739 1.00 55.04 H new ATOM 0 HB2 CYS A 32 5.428 0.422 -3.366 1.00 44.43 H new ATOM 0 HB3 CYS A 32 5.187 -0.453 -4.865 1.00 44.43 H new ATOM 448 N VAL A 33 5.844 -3.808 -4.344 1.00 0.54 N ATOM 449 CA VAL A 33 6.443 -4.711 -5.320 1.00 35.11 C ATOM 450 C VAL A 33 5.417 -5.166 -6.351 1.00 1.55 C ATOM 451 O VAL A 33 4.304 -5.560 -6.001 1.00 55.23 O ATOM 452 CB VAL A 33 7.053 -5.950 -4.637 1.00 31.33 C ATOM 453 CG1 VAL A 33 8.425 -5.625 -4.068 1.00 71.52 C ATOM 454 CG2 VAL A 33 6.125 -6.468 -3.549 1.00 3.21 C ATOM 0 H VAL A 33 5.104 -4.226 -3.781 1.00 0.54 H new ATOM 0 HA VAL A 33 7.235 -4.155 -5.822 1.00 35.11 H new ATOM 0 HB VAL A 33 7.173 -6.734 -5.385 1.00 31.33 H new ATOM 0 HG11 VAL A 33 8.840 -6.512 -3.590 1.00 71.52 H new ATOM 0 HG12 VAL A 33 9.086 -5.304 -4.873 1.00 71.52 H new ATOM 0 HG13 VAL A 33 8.334 -4.825 -3.333 1.00 71.52 H new ATOM 0 HG21 VAL A 33 6.571 -7.343 -3.077 1.00 3.21 H new ATOM 0 HG22 VAL A 33 5.972 -5.690 -2.801 1.00 3.21 H new ATOM 0 HG23 VAL A 33 5.166 -6.742 -3.989 1.00 3.21 H new ATOM 464 N SER A 34 5.798 -5.109 -7.622 1.00 34.41 N ATOM 465 CA SER A 34 4.910 -5.513 -8.706 1.00 1.31 C ATOM 466 C SER A 34 4.379 -6.925 -8.476 1.00 14.03 C ATOM 467 O SER A 34 4.963 -7.703 -7.724 1.00 14.13 O ATOM 468 CB SER A 34 5.641 -5.442 -10.048 1.00 75.31 C ATOM 469 OG SER A 34 4.935 -6.149 -11.052 1.00 52.24 O ATOM 0 H SER A 34 6.716 -4.787 -7.927 1.00 34.41 H new ATOM 0 HA SER A 34 4.065 -4.825 -8.725 1.00 1.31 H new ATOM 0 HB2 SER A 34 5.758 -4.400 -10.347 1.00 75.31 H new ATOM 0 HB3 SER A 34 6.643 -5.858 -9.942 1.00 75.31 H new ATOM 0 HG SER A 34 5.422 -6.087 -11.900 1.00 52.24 H new