USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 249 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 4 ASN : amide:sc= -0.146! X(o=-0.15!,f=-0.1) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 168:sc= -0.0174 (180deg=-0.212) USER MOD Single : A 20 THR OG1 : rot 79:sc= 0.664 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 132:sc= -0.0716 (180deg=-0.394) USER MOD ----------------------------------------------------------------- ATOM 37 N ILE A 3 2.680 -6.032 -5.415 1.00 63.43 N ATOM 38 CA ILE A 3 2.131 -6.706 -6.588 1.00 60.11 C ATOM 39 C ILE A 3 0.622 -6.833 -6.454 1.00 43.32 C ATOM 40 O ILE A 3 -0.129 -6.423 -7.338 1.00 32.22 O ATOM 41 CB ILE A 3 2.758 -8.141 -6.842 1.00 35.53 C ATOM 42 CG1 ILE A 3 4.286 -8.101 -7.120 1.00 3.20 C ATOM 43 CG2 ILE A 3 2.052 -8.857 -7.992 1.00 71.44 C ATOM 44 CD1 ILE A 3 5.165 -7.773 -5.925 1.00 53.31 C ATOM 0 HA ILE A 3 2.391 -6.088 -7.447 1.00 60.11 H new ATOM 0 HB ILE A 3 2.607 -8.695 -5.916 1.00 35.53 H new ATOM 0 HG12 ILE A 3 4.590 -9.070 -7.516 1.00 3.20 H new ATOM 0 HG13 ILE A 3 4.475 -7.364 -7.900 1.00 3.20 H new ATOM 0 HG21 ILE A 3 2.504 -9.838 -8.142 1.00 71.44 H new ATOM 0 HG22 ILE A 3 0.996 -8.977 -7.752 1.00 71.44 H new ATOM 0 HG23 ILE A 3 2.152 -8.268 -8.904 1.00 71.44 H new ATOM 0 HD11 ILE A 3 6.211 -7.772 -6.232 1.00 53.31 H new ATOM 0 HD12 ILE A 3 4.900 -6.789 -5.537 1.00 53.31 H new ATOM 0 HD13 ILE A 3 5.016 -8.522 -5.147 1.00 53.31 H new ATOM 56 N ASN A 4 0.187 -7.308 -5.309 1.00 75.40 N ATOM 57 CA ASN A 4 -1.231 -7.534 -5.073 1.00 3.51 C ATOM 58 C ASN A 4 -1.936 -6.188 -4.914 1.00 44.53 C ATOM 59 O ASN A 4 -3.100 -6.034 -5.304 1.00 61.33 O ATOM 60 CB ASN A 4 -1.451 -8.403 -3.828 1.00 40.22 C ATOM 61 CG ASN A 4 -2.850 -9.049 -3.727 1.00 74.03 C ATOM 62 OD1 ASN A 4 -2.999 -10.111 -3.118 1.00 73.30 O ATOM 63 ND2 ASN A 4 -3.867 -8.448 -4.303 1.00 45.24 N ATOM 0 H ASN A 4 0.791 -7.547 -4.523 1.00 75.40 H new ATOM 0 HA ASN A 4 -1.650 -8.067 -5.927 1.00 3.51 H new ATOM 0 HB2 ASN A 4 -0.700 -9.193 -3.816 1.00 40.22 H new ATOM 0 HB3 ASN A 4 -1.284 -7.791 -2.941 1.00 40.22 H new ATOM 0 HD21 ASN A 4 -4.799 -8.859 -4.251 1.00 45.24 H new ATOM 0 HD22 ASN A 4 -3.724 -7.570 -4.802 1.00 45.24 H new ATOM 70 N THR A 5 -1.233 -5.207 -4.375 1.00 34.02 N ATOM 71 CA THR A 5 -1.795 -3.888 -4.220 1.00 34.43 C ATOM 72 C THR A 5 -2.075 -3.297 -5.582 1.00 34.42 C ATOM 73 O THR A 5 -3.118 -2.732 -5.795 1.00 32.13 O ATOM 74 CB THR A 5 -0.854 -2.974 -3.453 1.00 51.42 C ATOM 75 OG1 THR A 5 -0.539 -3.579 -2.193 1.00 72.53 O ATOM 76 CG2 THR A 5 -1.464 -1.594 -3.209 1.00 4.41 C ATOM 0 H THR A 5 -0.275 -5.304 -4.040 1.00 34.02 H new ATOM 0 HA THR A 5 -2.722 -3.976 -3.653 1.00 34.43 H new ATOM 0 HB THR A 5 0.045 -2.838 -4.054 1.00 51.42 H new ATOM 0 HG1 THR A 5 0.069 -2.996 -1.693 1.00 72.53 H new ATOM 0 HG21 THR A 5 -0.756 -0.975 -2.658 1.00 4.41 H new ATOM 0 HG22 THR A 5 -1.690 -1.122 -4.165 1.00 4.41 H new ATOM 0 HG23 THR A 5 -2.381 -1.699 -2.630 1.00 4.41 H new ATOM 84 N ILE A 6 -1.163 -3.490 -6.521 1.00 41.45 N ATOM 85 CA ILE A 6 -1.351 -2.984 -7.868 1.00 22.31 C ATOM 86 C ILE A 6 -2.444 -3.780 -8.567 1.00 31.24 C ATOM 87 O ILE A 6 -3.233 -3.236 -9.348 1.00 52.33 O ATOM 88 CB ILE A 6 -0.030 -2.970 -8.688 1.00 1.44 C ATOM 89 CG1 ILE A 6 1.015 -2.107 -7.966 1.00 33.33 C ATOM 90 CG2 ILE A 6 -0.257 -2.447 -10.108 1.00 10.35 C ATOM 91 CD1 ILE A 6 0.544 -0.692 -7.654 1.00 24.54 C ATOM 0 H ILE A 6 -0.288 -3.992 -6.374 1.00 41.45 H new ATOM 0 HA ILE A 6 -1.666 -1.943 -7.798 1.00 22.31 H new ATOM 0 HB ILE A 6 0.333 -3.995 -8.768 1.00 1.44 H new ATOM 0 HG12 ILE A 6 1.296 -2.599 -7.035 1.00 33.33 H new ATOM 0 HG13 ILE A 6 1.913 -2.052 -8.581 1.00 33.33 H new ATOM 0 HG21 ILE A 6 0.687 -2.451 -10.652 1.00 10.35 H new ATOM 0 HG22 ILE A 6 -0.975 -3.087 -10.621 1.00 10.35 H new ATOM 0 HG23 ILE A 6 -0.646 -1.430 -10.063 1.00 10.35 H new ATOM 0 HD11 ILE A 6 1.339 -0.148 -7.144 1.00 24.54 H new ATOM 0 HD12 ILE A 6 0.291 -0.180 -8.582 1.00 24.54 H new ATOM 0 HD13 ILE A 6 -0.336 -0.735 -7.012 1.00 24.54 H new ATOM 103 N LYS A 7 -2.561 -5.038 -8.196 1.00 24.34 N ATOM 104 CA LYS A 7 -3.614 -5.876 -8.712 1.00 61.43 C ATOM 105 C LYS A 7 -4.945 -5.505 -8.077 1.00 65.33 C ATOM 106 O LYS A 7 -5.988 -5.963 -8.501 1.00 50.04 O ATOM 107 CB LYS A 7 -3.313 -7.367 -8.517 1.00 11.11 C ATOM 108 CG LYS A 7 -2.085 -7.860 -9.265 1.00 33.11 C ATOM 109 CD LYS A 7 -2.231 -7.663 -10.762 1.00 4.43 C ATOM 110 CE LYS A 7 -0.983 -8.095 -11.500 1.00 42.40 C ATOM 111 NZ LYS A 7 -1.117 -7.898 -12.956 1.00 72.32 N ATOM 0 H LYS A 7 -1.935 -5.501 -7.536 1.00 24.34 H new ATOM 0 HA LYS A 7 -3.675 -5.701 -9.786 1.00 61.43 H new ATOM 0 HB2 LYS A 7 -3.179 -7.563 -7.453 1.00 11.11 H new ATOM 0 HB3 LYS A 7 -4.178 -7.946 -8.841 1.00 11.11 H new ATOM 0 HG2 LYS A 7 -1.203 -7.326 -8.911 1.00 33.11 H new ATOM 0 HG3 LYS A 7 -1.926 -8.917 -9.050 1.00 33.11 H new ATOM 0 HD2 LYS A 7 -3.086 -8.234 -11.124 1.00 4.43 H new ATOM 0 HD3 LYS A 7 -2.436 -6.614 -10.974 1.00 4.43 H new ATOM 0 HE2 LYS A 7 -0.128 -7.528 -11.133 1.00 42.40 H new ATOM 0 HE3 LYS A 7 -0.782 -9.146 -11.291 1.00 42.40 H new ATOM 0 HZ1 LYS A 7 -0.243 -8.205 -13.430 1.00 72.32 H new ATOM 0 HZ2 LYS A 7 -1.918 -8.459 -13.310 1.00 72.32 H new ATOM 0 HZ3 LYS A 7 -1.284 -6.891 -13.156 1.00 72.32 H new ATOM 125 N SER A 8 -4.918 -4.672 -7.062 1.00 1.35 N ATOM 126 CA SER A 8 -6.151 -4.226 -6.497 1.00 23.35 C ATOM 127 C SER A 8 -6.381 -2.788 -6.949 1.00 53.11 C ATOM 128 O SER A 8 -7.490 -2.358 -7.203 1.00 65.45 O ATOM 129 CB SER A 8 -6.109 -4.347 -4.965 1.00 71.34 C ATOM 130 OG SER A 8 -7.380 -4.091 -4.383 1.00 72.31 O ATOM 0 H SER A 8 -4.073 -4.302 -6.626 1.00 1.35 H new ATOM 0 HA SER A 8 -6.981 -4.845 -6.838 1.00 23.35 H new ATOM 0 HB2 SER A 8 -5.777 -5.347 -4.688 1.00 71.34 H new ATOM 0 HB3 SER A 8 -5.377 -3.646 -4.564 1.00 71.34 H new ATOM 0 HG SER A 8 -7.317 -4.178 -3.409 1.00 72.31 H new ATOM 136 N LEU A 9 -5.314 -2.083 -7.110 1.00 13.11 N ATOM 137 CA LEU A 9 -5.334 -0.711 -7.487 1.00 32.15 C ATOM 138 C LEU A 9 -5.769 -0.564 -8.935 1.00 34.43 C ATOM 139 O LEU A 9 -6.535 0.321 -9.264 1.00 14.12 O ATOM 140 CB LEU A 9 -3.932 -0.129 -7.196 1.00 45.10 C ATOM 141 CG LEU A 9 -3.645 1.357 -7.387 1.00 73.14 C ATOM 142 CD1 LEU A 9 -3.541 1.754 -8.848 1.00 54.34 C ATOM 143 CD2 LEU A 9 -4.668 2.188 -6.665 1.00 11.14 C ATOM 0 H LEU A 9 -4.374 -2.457 -6.979 1.00 13.11 H new ATOM 0 HA LEU A 9 -6.066 -0.145 -6.911 1.00 32.15 H new ATOM 0 HB2 LEU A 9 -3.695 -0.370 -6.160 1.00 45.10 H new ATOM 0 HB3 LEU A 9 -3.224 -0.674 -7.820 1.00 45.10 H new ATOM 0 HG LEU A 9 -2.666 1.552 -6.950 1.00 73.14 H new ATOM 0 HD11 LEU A 9 -3.336 2.822 -8.921 1.00 54.34 H new ATOM 0 HD12 LEU A 9 -2.732 1.196 -9.320 1.00 54.34 H new ATOM 0 HD13 LEU A 9 -4.480 1.529 -9.354 1.00 54.34 H new ATOM 0 HD21 LEU A 9 -4.448 3.245 -6.812 1.00 11.14 H new ATOM 0 HD22 LEU A 9 -5.660 1.966 -7.058 1.00 11.14 H new ATOM 0 HD23 LEU A 9 -4.639 1.956 -5.600 1.00 11.14 H new ATOM 155 N ARG A 10 -5.276 -1.404 -9.784 1.00 30.03 N ATOM 156 CA ARG A 10 -5.672 -1.350 -11.160 1.00 31.55 C ATOM 157 C ARG A 10 -6.837 -2.262 -11.418 1.00 25.33 C ATOM 158 O ARG A 10 -7.922 -1.807 -11.740 1.00 24.54 O ATOM 159 CB ARG A 10 -4.509 -1.677 -12.097 1.00 42.03 C ATOM 160 CG ARG A 10 -3.390 -0.655 -12.072 1.00 42.14 C ATOM 161 CD ARG A 10 -3.888 0.709 -12.428 1.00 2.02 C ATOM 162 NE ARG A 10 -2.776 1.614 -12.553 1.00 14.43 N ATOM 163 CZ ARG A 10 -2.852 2.921 -12.583 1.00 23.32 C ATOM 164 NH1 ARG A 10 -4.015 3.542 -12.391 1.00 32.23 N ATOM 165 NH2 ARG A 10 -1.764 3.611 -12.784 1.00 5.42 N ATOM 0 H ARG A 10 -4.601 -2.134 -9.555 1.00 30.03 H new ATOM 0 HA ARG A 10 -5.983 -0.327 -11.369 1.00 31.55 H new ATOM 0 HB2 ARG A 10 -4.103 -2.652 -11.828 1.00 42.03 H new ATOM 0 HB3 ARG A 10 -4.889 -1.760 -13.115 1.00 42.03 H new ATOM 0 HG2 ARG A 10 -2.939 -0.632 -11.080 1.00 42.14 H new ATOM 0 HG3 ARG A 10 -2.608 -0.952 -12.771 1.00 42.14 H new ATOM 0 HD2 ARG A 10 -4.445 0.670 -13.364 1.00 2.02 H new ATOM 0 HD3 ARG A 10 -4.576 1.067 -11.662 1.00 2.02 H new ATOM 0 HE ARG A 10 -1.846 1.201 -12.625 1.00 14.43 H new ATOM 0 HH11 ARG A 10 -4.861 2.999 -12.218 1.00 32.23 H new ATOM 0 HH12 ARG A 10 -4.060 4.561 -12.417 1.00 32.23 H new ATOM 0 HH21 ARG A 10 -0.873 3.132 -12.915 1.00 5.42 H new ATOM 0 HH22 ARG A 10 -1.804 4.630 -12.811 1.00 5.42 H new ATOM 179 N VAL A 11 -6.630 -3.538 -11.185 1.00 22.45 N ATOM 180 CA VAL A 11 -7.614 -4.560 -11.513 1.00 0.35 C ATOM 181 C VAL A 11 -8.975 -4.343 -10.817 1.00 12.24 C ATOM 182 O VAL A 11 -10.015 -4.597 -11.415 1.00 1.44 O ATOM 183 CB VAL A 11 -7.068 -5.998 -11.259 1.00 20.42 C ATOM 184 CG1 VAL A 11 -8.075 -7.067 -11.656 1.00 24.35 C ATOM 185 CG2 VAL A 11 -5.755 -6.212 -12.003 1.00 41.14 C ATOM 0 H VAL A 11 -5.776 -3.903 -10.763 1.00 22.45 H new ATOM 0 HA VAL A 11 -7.798 -4.458 -12.582 1.00 0.35 H new ATOM 0 HB VAL A 11 -6.891 -6.091 -10.188 1.00 20.42 H new ATOM 0 HG11 VAL A 11 -7.654 -8.053 -11.462 1.00 24.35 H new ATOM 0 HG12 VAL A 11 -8.988 -6.941 -11.073 1.00 24.35 H new ATOM 0 HG13 VAL A 11 -8.306 -6.973 -12.717 1.00 24.35 H new ATOM 0 HG21 VAL A 11 -5.390 -7.221 -11.813 1.00 41.14 H new ATOM 0 HG22 VAL A 11 -5.917 -6.080 -13.073 1.00 41.14 H new ATOM 0 HG23 VAL A 11 -5.018 -5.488 -11.656 1.00 41.14 H new ATOM 195 N LEU A 12 -9.002 -3.786 -9.604 1.00 5.11 N ATOM 196 CA LEU A 12 -10.257 -3.608 -8.943 1.00 32.03 C ATOM 197 C LEU A 12 -10.940 -2.343 -9.448 1.00 71.11 C ATOM 198 O LEU A 12 -12.171 -2.203 -9.418 1.00 5.41 O ATOM 199 CB LEU A 12 -10.074 -3.637 -7.437 1.00 40.00 C ATOM 200 CG LEU A 12 -11.313 -3.412 -6.638 1.00 73.54 C ATOM 201 CD1 LEU A 12 -12.309 -4.549 -6.846 1.00 0.12 C ATOM 202 CD2 LEU A 12 -11.011 -3.189 -5.169 1.00 4.35 C ATOM 0 H LEU A 12 -8.184 -3.465 -9.087 1.00 5.11 H new ATOM 0 HA LEU A 12 -10.922 -4.438 -9.183 1.00 32.03 H new ATOM 0 HB2 LEU A 12 -9.652 -4.602 -7.158 1.00 40.00 H new ATOM 0 HB3 LEU A 12 -9.342 -2.878 -7.162 1.00 40.00 H new ATOM 0 HG LEU A 12 -11.775 -2.494 -7.002 1.00 73.54 H new ATOM 0 HD11 LEU A 12 -13.204 -4.362 -6.253 1.00 0.12 H new ATOM 0 HD12 LEU A 12 -12.578 -4.608 -7.901 1.00 0.12 H new ATOM 0 HD13 LEU A 12 -11.857 -5.490 -6.533 1.00 0.12 H new ATOM 0 HD21 LEU A 12 -11.943 -3.029 -4.626 1.00 4.35 H new ATOM 0 HD22 LEU A 12 -10.501 -4.064 -4.765 1.00 4.35 H new ATOM 0 HD23 LEU A 12 -10.372 -2.313 -5.058 1.00 4.35 H new ATOM 214 N ARG A 13 -10.143 -1.487 -9.992 1.00 74.42 N ATOM 215 CA ARG A 13 -10.607 -0.274 -10.608 1.00 54.40 C ATOM 216 C ARG A 13 -10.967 -0.566 -12.047 1.00 14.41 C ATOM 217 O ARG A 13 -11.432 0.291 -12.777 1.00 73.05 O ATOM 218 CB ARG A 13 -9.555 0.816 -10.483 1.00 75.03 C ATOM 219 CG ARG A 13 -9.422 1.306 -9.051 1.00 62.44 C ATOM 220 CD ARG A 13 -10.024 2.684 -8.860 1.00 63.51 C ATOM 221 NE ARG A 13 -11.306 2.865 -9.562 1.00 23.44 N ATOM 222 CZ ARG A 13 -12.481 3.112 -8.984 1.00 12.42 C ATOM 223 NH1 ARG A 13 -12.643 2.929 -7.677 1.00 40.14 N ATOM 224 NH2 ARG A 13 -13.504 3.497 -9.727 1.00 74.45 N ATOM 0 H ARG A 13 -9.131 -1.606 -10.026 1.00 74.42 H new ATOM 0 HA ARG A 13 -11.499 0.094 -10.101 1.00 54.40 H new ATOM 0 HB2 ARG A 13 -8.594 0.435 -10.828 1.00 75.03 H new ATOM 0 HB3 ARG A 13 -9.818 1.652 -11.131 1.00 75.03 H new ATOM 0 HG2 ARG A 13 -9.913 0.601 -8.380 1.00 62.44 H new ATOM 0 HG3 ARG A 13 -8.368 1.330 -8.773 1.00 62.44 H new ATOM 0 HD2 ARG A 13 -10.173 2.863 -7.795 1.00 63.51 H new ATOM 0 HD3 ARG A 13 -9.316 3.434 -9.213 1.00 63.51 H new ATOM 0 HE ARG A 13 -11.293 2.795 -10.580 1.00 23.44 H new ATOM 0 HH11 ARG A 13 -11.864 2.597 -7.108 1.00 40.14 H new ATOM 0 HH12 ARG A 13 -13.546 3.121 -7.243 1.00 40.14 H new ATOM 0 HH21 ARG A 13 -13.391 3.603 -10.735 1.00 74.45 H new ATOM 0 HH22 ARG A 13 -14.407 3.688 -9.292 1.00 74.45 H new ATOM 238 N VAL A 14 -10.738 -1.797 -12.444 1.00 31.24 N ATOM 239 CA VAL A 14 -11.162 -2.263 -13.737 1.00 30.11 C ATOM 240 C VAL A 14 -12.457 -3.052 -13.574 1.00 3.42 C ATOM 241 O VAL A 14 -13.490 -2.722 -14.168 1.00 13.34 O ATOM 242 CB VAL A 14 -10.088 -3.165 -14.428 1.00 50.02 C ATOM 243 CG1 VAL A 14 -10.608 -3.726 -15.746 1.00 73.34 C ATOM 244 CG2 VAL A 14 -8.808 -2.385 -14.673 1.00 21.15 C ATOM 0 H VAL A 14 -10.255 -2.497 -11.881 1.00 31.24 H new ATOM 0 HA VAL A 14 -11.312 -1.392 -14.375 1.00 30.11 H new ATOM 0 HB VAL A 14 -9.875 -3.996 -13.756 1.00 50.02 H new ATOM 0 HG11 VAL A 14 -9.840 -4.349 -16.204 1.00 73.34 H new ATOM 0 HG12 VAL A 14 -11.499 -4.326 -15.560 1.00 73.34 H new ATOM 0 HG13 VAL A 14 -10.857 -2.905 -16.418 1.00 73.34 H new ATOM 0 HG21 VAL A 14 -8.074 -3.032 -15.154 1.00 21.15 H new ATOM 0 HG22 VAL A 14 -9.019 -1.532 -15.318 1.00 21.15 H new ATOM 0 HG23 VAL A 14 -8.410 -2.030 -13.722 1.00 21.15 H new ATOM 254 N LEU A 15 -12.410 -4.047 -12.705 1.00 41.35 N ATOM 255 CA LEU A 15 -13.511 -4.981 -12.534 1.00 70.10 C ATOM 256 C LEU A 15 -14.771 -4.351 -11.985 1.00 23.23 C ATOM 257 O LEU A 15 -15.864 -4.745 -12.366 1.00 2.14 O ATOM 258 CB LEU A 15 -13.108 -6.212 -11.715 1.00 32.15 C ATOM 259 CG LEU A 15 -11.925 -7.040 -12.239 1.00 23.33 C ATOM 260 CD1 LEU A 15 -11.644 -8.211 -11.313 1.00 4.54 C ATOM 261 CD2 LEU A 15 -12.177 -7.533 -13.657 1.00 60.34 C ATOM 0 H LEU A 15 -11.610 -4.230 -12.099 1.00 41.35 H new ATOM 0 HA LEU A 15 -13.753 -5.312 -13.544 1.00 70.10 H new ATOM 0 HB2 LEU A 15 -12.870 -5.883 -10.703 1.00 32.15 H new ATOM 0 HB3 LEU A 15 -13.975 -6.869 -11.641 1.00 32.15 H new ATOM 0 HG LEU A 15 -11.049 -6.392 -12.261 1.00 23.33 H new ATOM 0 HD11 LEU A 15 -10.803 -8.787 -11.699 1.00 4.54 H new ATOM 0 HD12 LEU A 15 -11.402 -7.838 -10.318 1.00 4.54 H new ATOM 0 HD13 LEU A 15 -12.525 -8.850 -11.256 1.00 4.54 H new ATOM 0 HD21 LEU A 15 -11.321 -8.115 -13.997 1.00 60.34 H new ATOM 0 HD22 LEU A 15 -13.070 -8.158 -13.672 1.00 60.34 H new ATOM 0 HD23 LEU A 15 -12.321 -6.679 -14.319 1.00 60.34 H new ATOM 273 N ARG A 16 -14.643 -3.406 -11.104 1.00 65.35 N ATOM 274 CA ARG A 16 -15.839 -2.762 -10.584 1.00 34.23 C ATOM 275 C ARG A 16 -16.525 -1.850 -11.616 1.00 62.43 C ATOM 276 O ARG A 16 -17.628 -2.176 -12.078 1.00 61.15 O ATOM 277 CB ARG A 16 -15.636 -2.033 -9.243 1.00 13.03 C ATOM 278 CG ARG A 16 -15.429 -2.936 -8.053 1.00 3.11 C ATOM 279 CD ARG A 16 -15.335 -2.141 -6.799 1.00 74.25 C ATOM 280 NE ARG A 16 -15.203 -3.019 -5.668 1.00 4.43 N ATOM 281 CZ ARG A 16 -15.005 -2.646 -4.434 1.00 62.42 C ATOM 282 NH1 ARG A 16 -14.951 -1.355 -4.115 1.00 64.51 N ATOM 283 NH2 ARG A 16 -14.865 -3.561 -3.513 1.00 11.35 N ATOM 0 H ARG A 16 -13.758 -3.063 -10.731 1.00 65.35 H new ATOM 0 HA ARG A 16 -16.515 -3.591 -10.375 1.00 34.23 H new ATOM 0 HB2 ARG A 16 -14.774 -1.372 -9.333 1.00 13.03 H new ATOM 0 HB3 ARG A 16 -16.504 -1.402 -9.055 1.00 13.03 H new ATOM 0 HG2 ARG A 16 -16.255 -3.644 -7.980 1.00 3.11 H new ATOM 0 HG3 ARG A 16 -14.519 -3.521 -8.188 1.00 3.11 H new ATOM 0 HD2 ARG A 16 -14.479 -1.468 -6.849 1.00 74.25 H new ATOM 0 HD3 ARG A 16 -16.223 -1.519 -6.685 1.00 74.25 H new ATOM 0 HE ARG A 16 -15.270 -4.021 -5.846 1.00 4.43 H new ATOM 0 HH11 ARG A 16 -15.065 -0.646 -4.839 1.00 64.51 H new ATOM 0 HH12 ARG A 16 -14.796 -1.075 -3.147 1.00 64.51 H new ATOM 0 HH21 ARG A 16 -14.911 -4.549 -3.764 1.00 11.35 H new ATOM 0 HH22 ARG A 16 -14.709 -3.288 -2.543 1.00 11.35 H new ATOM 297 N PRO A 17 -15.867 -0.751 -12.082 1.00 71.43 N ATOM 298 CA PRO A 17 -16.528 0.241 -12.905 1.00 50.13 C ATOM 299 C PRO A 17 -16.830 -0.263 -14.291 1.00 32.51 C ATOM 300 O PRO A 17 -17.911 -0.013 -14.808 1.00 12.10 O ATOM 301 CB PRO A 17 -15.535 1.420 -12.962 1.00 71.44 C ATOM 302 CG PRO A 17 -14.466 1.069 -11.988 1.00 75.23 C ATOM 303 CD PRO A 17 -14.450 -0.423 -11.940 1.00 53.42 C ATOM 0 HA PRO A 17 -17.496 0.516 -12.486 1.00 50.13 H new ATOM 0 HB2 PRO A 17 -15.129 1.546 -13.966 1.00 71.44 H new ATOM 0 HB3 PRO A 17 -16.020 2.359 -12.694 1.00 71.44 H new ATOM 0 HG2 PRO A 17 -13.500 1.463 -12.305 1.00 75.23 H new ATOM 0 HG3 PRO A 17 -14.675 1.492 -11.005 1.00 75.23 H new ATOM 0 HD2 PRO A 17 -13.851 -0.850 -12.744 1.00 53.42 H new ATOM 0 HD3 PRO A 17 -14.038 -0.796 -11.002 1.00 53.42 H new ATOM 311 N LEU A 18 -15.925 -1.052 -14.877 1.00 61.35 N ATOM 312 CA LEU A 18 -16.133 -1.452 -16.241 1.00 64.41 C ATOM 313 C LEU A 18 -17.168 -2.498 -16.367 1.00 22.33 C ATOM 314 O LEU A 18 -17.704 -2.687 -17.421 1.00 70.22 O ATOM 315 CB LEU A 18 -14.885 -1.866 -16.971 1.00 44.53 C ATOM 316 CG LEU A 18 -13.933 -0.746 -17.423 1.00 50.33 C ATOM 317 CD1 LEU A 18 -13.235 -0.072 -16.259 1.00 23.32 C ATOM 318 CD2 LEU A 18 -12.935 -1.279 -18.421 1.00 43.11 C ATOM 0 H LEU A 18 -15.077 -1.407 -14.436 1.00 61.35 H new ATOM 0 HA LEU A 18 -16.486 -0.543 -16.729 1.00 64.41 H new ATOM 0 HB2 LEU A 18 -14.326 -2.545 -16.327 1.00 44.53 H new ATOM 0 HB3 LEU A 18 -15.182 -2.434 -17.853 1.00 44.53 H new ATOM 0 HG LEU A 18 -14.539 0.021 -17.905 1.00 50.33 H new ATOM 0 HD11 LEU A 18 -12.575 0.710 -16.634 1.00 23.32 H new ATOM 0 HD12 LEU A 18 -13.978 0.368 -15.594 1.00 23.32 H new ATOM 0 HD13 LEU A 18 -12.649 -0.809 -15.710 1.00 23.32 H new ATOM 0 HD21 LEU A 18 -12.267 -0.476 -18.732 1.00 43.11 H new ATOM 0 HD22 LEU A 18 -12.352 -2.078 -17.962 1.00 43.11 H new ATOM 0 HD23 LEU A 18 -13.463 -1.669 -19.291 1.00 43.11 H new ATOM 330 N LYS A 19 -17.459 -3.178 -15.302 1.00 33.43 N ATOM 331 CA LYS A 19 -18.523 -4.150 -15.346 1.00 35.24 C ATOM 332 C LYS A 19 -19.818 -3.495 -15.188 1.00 11.22 C ATOM 333 O LYS A 19 -20.796 -3.928 -15.756 1.00 42.50 O ATOM 334 CB LYS A 19 -18.325 -5.325 -14.405 1.00 20.31 C ATOM 335 CG LYS A 19 -17.398 -6.414 -14.937 1.00 51.44 C ATOM 336 CD LYS A 19 -16.011 -5.899 -15.295 1.00 74.15 C ATOM 337 CE LYS A 19 -15.111 -7.015 -15.781 1.00 21.32 C ATOM 338 NZ LYS A 19 -15.640 -7.685 -16.985 1.00 74.20 N ATOM 0 H LYS A 19 -16.988 -3.086 -14.402 1.00 33.43 H new ATOM 0 HA LYS A 19 -18.499 -4.605 -16.336 1.00 35.24 H new ATOM 0 HB2 LYS A 19 -17.925 -4.955 -13.461 1.00 20.31 H new ATOM 0 HB3 LYS A 19 -19.297 -5.768 -14.188 1.00 20.31 H new ATOM 0 HG2 LYS A 19 -17.304 -7.200 -14.188 1.00 51.44 H new ATOM 0 HG3 LYS A 19 -17.849 -6.867 -15.820 1.00 51.44 H new ATOM 0 HD2 LYS A 19 -16.094 -5.135 -16.068 1.00 74.15 H new ATOM 0 HD3 LYS A 19 -15.563 -5.423 -14.423 1.00 74.15 H new ATOM 0 HE2 LYS A 19 -14.122 -6.611 -15.999 1.00 21.32 H new ATOM 0 HE3 LYS A 19 -14.987 -7.750 -14.985 1.00 21.32 H new ATOM 0 HZ1 LYS A 19 -14.904 -8.295 -17.395 1.00 74.20 H new ATOM 0 HZ2 LYS A 19 -16.465 -8.264 -16.726 1.00 74.20 H new ATOM 0 HZ3 LYS A 19 -15.925 -6.969 -17.684 1.00 74.20 H new ATOM 352 N THR A 20 -19.825 -2.433 -14.465 1.00 23.34 N ATOM 353 CA THR A 20 -20.995 -1.652 -14.358 1.00 65.40 C ATOM 354 C THR A 20 -21.294 -0.963 -15.717 1.00 41.31 C ATOM 355 O THR A 20 -22.412 -1.034 -16.230 1.00 71.34 O ATOM 356 CB THR A 20 -20.835 -0.619 -13.263 1.00 40.32 C ATOM 357 OG1 THR A 20 -20.405 -1.279 -12.066 1.00 31.05 O ATOM 358 CG2 THR A 20 -22.152 0.017 -13.021 1.00 41.23 C ATOM 0 H THR A 20 -19.025 -2.086 -13.936 1.00 23.34 H new ATOM 0 HA THR A 20 -21.834 -2.299 -14.101 1.00 65.40 H new ATOM 0 HB THR A 20 -20.103 0.134 -13.553 1.00 40.32 H new ATOM 0 HG1 THR A 20 -19.443 -1.460 -12.120 1.00 31.05 H new ATOM 0 HG21 THR A 20 -22.056 0.765 -12.234 1.00 41.23 H new ATOM 0 HG22 THR A 20 -22.498 0.496 -13.937 1.00 41.23 H new ATOM 0 HG23 THR A 20 -22.872 -0.742 -12.714 1.00 41.23 H new ATOM 366 N ILE A 21 -20.278 -0.350 -16.302 1.00 25.44 N ATOM 367 CA ILE A 21 -20.415 0.316 -17.596 1.00 14.23 C ATOM 368 C ILE A 21 -20.726 -0.705 -18.656 1.00 61.11 C ATOM 369 O ILE A 21 -21.758 -0.649 -19.330 1.00 45.33 O ATOM 370 CB ILE A 21 -19.114 1.024 -18.002 1.00 24.23 C ATOM 371 CG1 ILE A 21 -18.670 2.002 -16.937 1.00 51.21 C ATOM 372 CG2 ILE A 21 -19.292 1.751 -19.333 1.00 33.34 C ATOM 373 CD1 ILE A 21 -17.245 2.414 -17.124 1.00 30.10 C ATOM 0 H ILE A 21 -19.341 -0.297 -15.901 1.00 25.44 H new ATOM 0 HA ILE A 21 -21.215 1.050 -17.505 1.00 14.23 H new ATOM 0 HB ILE A 21 -18.342 0.262 -18.113 1.00 24.23 H new ATOM 0 HG12 ILE A 21 -19.310 2.884 -16.963 1.00 51.21 H new ATOM 0 HG13 ILE A 21 -18.792 1.549 -15.953 1.00 51.21 H new ATOM 0 HG21 ILE A 21 -18.360 2.247 -19.604 1.00 33.34 H new ATOM 0 HG22 ILE A 21 -19.559 1.032 -20.107 1.00 33.34 H new ATOM 0 HG23 ILE A 21 -20.084 2.494 -19.239 1.00 33.34 H new ATOM 0 HD11 ILE A 21 -16.963 3.117 -16.340 1.00 30.10 H new ATOM 0 HD12 ILE A 21 -16.602 1.535 -17.072 1.00 30.10 H new ATOM 0 HD13 ILE A 21 -17.129 2.891 -18.097 1.00 30.10 H new ATOM 385 N LYS A 22 -19.830 -1.642 -18.793 1.00 50.10 N ATOM 386 CA LYS A 22 -19.988 -2.684 -19.788 1.00 72.32 C ATOM 387 C LYS A 22 -21.178 -3.622 -19.612 1.00 61.24 C ATOM 388 O LYS A 22 -21.459 -4.362 -20.518 1.00 75.42 O ATOM 389 CB LYS A 22 -18.697 -3.443 -20.115 1.00 25.42 C ATOM 390 CG LYS A 22 -17.908 -2.872 -21.293 1.00 1.25 C ATOM 391 CD LYS A 22 -17.557 -1.407 -21.120 1.00 25.02 C ATOM 392 CE LYS A 22 -16.889 -0.869 -22.368 1.00 13.14 C ATOM 393 NZ LYS A 22 -16.619 0.575 -22.272 1.00 24.00 N ATOM 0 H LYS A 22 -18.981 -1.712 -18.232 1.00 50.10 H new ATOM 0 HA LYS A 22 -20.245 -2.098 -20.670 1.00 72.32 H new ATOM 0 HB2 LYS A 22 -18.058 -3.444 -19.232 1.00 25.42 H new ATOM 0 HB3 LYS A 22 -18.946 -4.482 -20.330 1.00 25.42 H new ATOM 0 HG2 LYS A 22 -16.991 -3.447 -21.421 1.00 1.25 H new ATOM 0 HG3 LYS A 22 -18.490 -2.994 -22.206 1.00 1.25 H new ATOM 0 HD2 LYS A 22 -18.459 -0.834 -20.908 1.00 25.02 H new ATOM 0 HD3 LYS A 22 -16.893 -1.285 -20.264 1.00 25.02 H new ATOM 0 HE2 LYS A 22 -15.953 -1.402 -22.536 1.00 13.14 H new ATOM 0 HE3 LYS A 22 -17.526 -1.062 -23.231 1.00 13.14 H new ATOM 0 HZ1 LYS A 22 -16.162 0.902 -23.147 1.00 24.00 H new ATOM 0 HZ2 LYS A 22 -17.514 1.087 -22.137 1.00 24.00 H new ATOM 0 HZ3 LYS A 22 -15.990 0.758 -21.464 1.00 24.00 H new ATOM 407 N ARG A 23 -21.927 -3.588 -18.499 1.00 55.42 N ATOM 408 CA ARG A 23 -23.103 -4.450 -18.454 1.00 71.42 C ATOM 409 C ARG A 23 -24.256 -3.952 -19.335 1.00 31.22 C ATOM 410 O ARG A 23 -25.322 -4.563 -19.386 1.00 72.32 O ATOM 411 CB ARG A 23 -23.528 -4.903 -17.032 1.00 41.13 C ATOM 412 CG ARG A 23 -23.825 -3.837 -15.971 1.00 12.23 C ATOM 413 CD ARG A 23 -25.092 -3.039 -16.220 1.00 12.14 C ATOM 414 NE ARG A 23 -25.616 -2.455 -14.972 1.00 25.41 N ATOM 415 CZ ARG A 23 -25.616 -1.162 -14.616 1.00 23.00 C ATOM 416 NH1 ARG A 23 -24.894 -0.270 -15.279 1.00 1.32 N ATOM 417 NH2 ARG A 23 -26.275 -0.792 -13.532 1.00 3.23 N ATOM 0 H ARG A 23 -21.753 -3.014 -17.674 1.00 55.42 H new ATOM 0 HA ARG A 23 -22.776 -5.380 -18.918 1.00 71.42 H new ATOM 0 HB2 ARG A 23 -24.420 -5.521 -17.136 1.00 41.13 H new ATOM 0 HB3 ARG A 23 -22.739 -5.545 -16.641 1.00 41.13 H new ATOM 0 HG2 ARG A 23 -23.901 -4.322 -14.998 1.00 12.23 H new ATOM 0 HG3 ARG A 23 -22.981 -3.149 -15.919 1.00 12.23 H new ATOM 0 HD2 ARG A 23 -24.888 -2.244 -16.937 1.00 12.14 H new ATOM 0 HD3 ARG A 23 -25.848 -3.685 -16.667 1.00 12.14 H new ATOM 0 HE ARG A 23 -26.025 -3.108 -14.304 1.00 25.41 H new ATOM 0 HH11 ARG A 23 -24.326 -0.563 -16.074 1.00 1.32 H new ATOM 0 HH12 ARG A 23 -24.906 0.709 -14.994 1.00 1.32 H new ATOM 0 HH21 ARG A 23 -26.775 -1.487 -12.977 1.00 3.23 H new ATOM 0 HH22 ARG A 23 -26.283 0.188 -13.250 1.00 3.23 H new ATOM 431 N LEU A 24 -24.037 -2.847 -20.030 1.00 73.23 N ATOM 432 CA LEU A 24 -24.982 -2.383 -21.029 1.00 1.31 C ATOM 433 C LEU A 24 -24.657 -2.984 -22.430 1.00 74.41 C ATOM 434 O LEU A 24 -25.542 -3.593 -23.041 1.00 44.33 O ATOM 435 CB LEU A 24 -25.153 -0.832 -21.085 1.00 71.10 C ATOM 436 CG LEU A 24 -25.811 -0.145 -19.868 1.00 40.43 C ATOM 437 CD1 LEU A 24 -24.889 -0.117 -18.669 1.00 55.31 C ATOM 438 CD2 LEU A 24 -26.257 1.257 -20.221 1.00 21.21 C ATOM 0 H LEU A 24 -23.213 -2.256 -19.920 1.00 73.23 H new ATOM 0 HA LEU A 24 -25.955 -2.757 -20.710 1.00 1.31 H new ATOM 0 HB2 LEU A 24 -24.167 -0.389 -21.229 1.00 71.10 H new ATOM 0 HB3 LEU A 24 -25.744 -0.590 -21.969 1.00 71.10 H new ATOM 0 HG LEU A 24 -26.686 -0.736 -19.598 1.00 40.43 H new ATOM 0 HD11 LEU A 24 -25.391 0.375 -17.836 1.00 55.31 H new ATOM 0 HD12 LEU A 24 -24.630 -1.137 -18.386 1.00 55.31 H new ATOM 0 HD13 LEU A 24 -23.981 0.432 -18.921 1.00 55.31 H new ATOM 0 HD21 LEU A 24 -26.718 1.722 -19.350 1.00 21.21 H new ATOM 0 HD22 LEU A 24 -25.394 1.845 -20.533 1.00 21.21 H new ATOM 0 HD23 LEU A 24 -26.981 1.214 -21.035 1.00 21.21 H new ATOM 450 N PRO A 25 -23.394 -2.823 -22.982 1.00 24.24 N ATOM 451 CA PRO A 25 -23.011 -3.440 -24.278 1.00 44.43 C ATOM 452 C PRO A 25 -22.637 -4.924 -24.175 1.00 44.13 C ATOM 453 O PRO A 25 -22.397 -5.601 -25.187 1.00 64.25 O ATOM 454 CB PRO A 25 -21.824 -2.604 -24.739 1.00 2.43 C ATOM 455 CG PRO A 25 -21.183 -2.151 -23.472 1.00 62.23 C ATOM 456 CD PRO A 25 -22.304 -1.946 -22.481 1.00 74.43 C ATOM 0 HA PRO A 25 -23.849 -3.436 -24.975 1.00 44.43 H new ATOM 0 HB2 PRO A 25 -21.135 -3.191 -25.346 1.00 2.43 H new ATOM 0 HB3 PRO A 25 -22.145 -1.759 -25.348 1.00 2.43 H new ATOM 0 HG2 PRO A 25 -20.473 -2.894 -23.108 1.00 62.23 H new ATOM 0 HG3 PRO A 25 -20.626 -1.227 -23.626 1.00 62.23 H new ATOM 0 HD2 PRO A 25 -22.000 -2.224 -21.472 1.00 74.43 H new ATOM 0 HD3 PRO A 25 -22.617 -0.903 -22.443 1.00 74.43 H new ATOM 464 N LYS A 26 -22.604 -5.391 -22.985 1.00 72.33 N ATOM 465 CA LYS A 26 -22.312 -6.788 -22.653 1.00 73.34 C ATOM 466 C LYS A 26 -23.434 -7.299 -21.760 1.00 2.32 C ATOM 467 O LYS A 26 -24.484 -6.649 -21.649 1.00 31.51 O ATOM 468 CB LYS A 26 -20.962 -6.922 -21.903 1.00 40.41 C ATOM 469 CG LYS A 26 -19.705 -6.539 -22.683 1.00 61.33 C ATOM 470 CD LYS A 26 -19.426 -7.501 -23.828 1.00 51.52 C ATOM 471 CE LYS A 26 -18.087 -7.199 -24.493 1.00 45.33 C ATOM 472 NZ LYS A 26 -16.941 -7.329 -23.548 1.00 44.10 N ATOM 0 H LYS A 26 -22.782 -4.813 -22.164 1.00 72.33 H new ATOM 0 HA LYS A 26 -22.241 -7.367 -23.573 1.00 73.34 H new ATOM 0 HB2 LYS A 26 -21.008 -6.304 -21.006 1.00 40.41 H new ATOM 0 HB3 LYS A 26 -20.857 -7.956 -21.573 1.00 40.41 H new ATOM 0 HG2 LYS A 26 -19.818 -5.529 -23.078 1.00 61.33 H new ATOM 0 HG3 LYS A 26 -18.850 -6.523 -22.007 1.00 61.33 H new ATOM 0 HD2 LYS A 26 -19.426 -8.525 -23.454 1.00 51.52 H new ATOM 0 HD3 LYS A 26 -20.225 -7.432 -24.566 1.00 51.52 H new ATOM 0 HE2 LYS A 26 -17.940 -7.878 -25.333 1.00 45.33 H new ATOM 0 HE3 LYS A 26 -18.106 -6.188 -24.900 1.00 45.33 H new ATOM 0 HZ1 LYS A 26 -16.190 -7.898 -23.989 1.00 44.10 H new ATOM 0 HZ2 LYS A 26 -16.571 -6.384 -23.319 1.00 44.10 H new ATOM 0 HZ3 LYS A 26 -17.262 -7.796 -22.676 1.00 44.10 H new