USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=6 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 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00242 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 69:sc= 0.774 USER MOD Single : A 19 LYS NZ :NH3+ -144:sc= -0.0392 (180deg=-0.266) USER MOD Single : A 20 THR OG1 : rot 64:sc= 0.582 USER MOD Single : A 22 LYS NZ :NH3+ -164:sc= -0.115 (180deg=-0.384) USER MOD Single : A 26 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.128) USER MOD ----------------------------------------------------------------- ATOM 37 N ILE A 3 2.323 -3.898 -4.386 1.00 51.10 N ATOM 38 CA ILE A 3 2.056 -4.950 -5.316 1.00 34.11 C ATOM 39 C ILE A 3 0.595 -5.449 -5.264 1.00 54.24 C ATOM 40 O ILE A 3 0.139 -6.134 -6.174 1.00 63.40 O ATOM 41 CB ILE A 3 3.049 -6.134 -5.181 1.00 62.10 C ATOM 42 CG1 ILE A 3 2.920 -6.936 -3.852 1.00 4.41 C ATOM 43 CG2 ILE A 3 4.483 -5.664 -5.404 1.00 34.24 C ATOM 44 CD1 ILE A 3 3.356 -6.211 -2.599 1.00 73.22 C ATOM 0 HA ILE A 3 2.207 -4.504 -6.299 1.00 34.11 H new ATOM 0 HB ILE A 3 2.774 -6.839 -5.966 1.00 62.10 H new ATOM 0 HG12 ILE A 3 1.879 -7.237 -3.731 1.00 4.41 H new ATOM 0 HG13 ILE A 3 3.507 -7.850 -3.943 1.00 4.41 H new ATOM 0 HG21 ILE A 3 5.163 -6.510 -5.305 1.00 34.24 H new ATOM 0 HG22 ILE A 3 4.575 -5.240 -6.404 1.00 34.24 H new ATOM 0 HG23 ILE A 3 4.737 -4.906 -4.663 1.00 34.24 H new ATOM 0 HD11 ILE A 3 3.223 -6.863 -1.736 1.00 73.22 H new ATOM 0 HD12 ILE A 3 4.407 -5.934 -2.686 1.00 73.22 H new ATOM 0 HD13 ILE A 3 2.753 -5.312 -2.471 1.00 73.22 H new ATOM 56 N ASN A 4 -0.124 -5.109 -4.202 1.00 71.33 N ATOM 57 CA ASN A 4 -1.543 -5.420 -4.124 1.00 15.24 C ATOM 58 C ASN A 4 -2.360 -4.155 -4.333 1.00 73.21 C ATOM 59 O ASN A 4 -3.483 -4.187 -4.865 1.00 32.11 O ATOM 60 CB ASN A 4 -1.917 -6.111 -2.809 1.00 52.02 C ATOM 61 CG ASN A 4 -3.411 -6.397 -2.715 1.00 24.41 C ATOM 62 OD1 ASN A 4 -4.180 -5.625 -2.116 1.00 71.55 O ATOM 63 ND2 ASN A 4 -3.844 -7.459 -3.340 1.00 1.14 N ATOM 0 H ASN A 4 0.250 -4.621 -3.388 1.00 71.33 H new ATOM 0 HA ASN A 4 -1.774 -6.129 -4.919 1.00 15.24 H new ATOM 0 HB2 ASN A 4 -1.363 -7.046 -2.721 1.00 52.02 H new ATOM 0 HB3 ASN A 4 -1.616 -5.482 -1.971 1.00 52.02 H new ATOM 0 HD21 ASN A 4 -4.841 -7.676 -3.347 1.00 1.14 H new ATOM 0 HD22 ASN A 4 -3.186 -8.071 -3.822 1.00 1.14 H new ATOM 70 N THR A 5 -1.793 -3.035 -3.949 1.00 14.33 N ATOM 71 CA THR A 5 -2.417 -1.755 -4.158 1.00 14.10 C ATOM 72 C THR A 5 -2.590 -1.524 -5.661 1.00 11.51 C ATOM 73 O THR A 5 -3.614 -1.032 -6.098 1.00 43.41 O ATOM 74 CB THR A 5 -1.547 -0.661 -3.577 1.00 54.43 C ATOM 75 OG1 THR A 5 -1.152 -1.051 -2.254 1.00 23.10 O ATOM 76 CG2 THR A 5 -2.292 0.661 -3.501 1.00 64.14 C ATOM 0 H THR A 5 -0.887 -2.989 -3.483 1.00 14.33 H new ATOM 0 HA THR A 5 -3.389 -1.738 -3.666 1.00 14.10 H new ATOM 0 HB THR A 5 -0.680 -0.524 -4.223 1.00 54.43 H new ATOM 0 HG1 THR A 5 -0.586 -0.354 -1.863 1.00 23.10 H new ATOM 0 HG21 THR A 5 -1.637 1.424 -3.079 1.00 64.14 H new ATOM 0 HG22 THR A 5 -2.602 0.962 -4.502 1.00 64.14 H new ATOM 0 HG23 THR A 5 -3.172 0.547 -2.867 1.00 64.14 H new ATOM 84 N ILE A 6 -1.593 -1.931 -6.449 1.00 40.55 N ATOM 85 CA ILE A 6 -1.665 -1.862 -7.867 1.00 2.43 C ATOM 86 C ILE A 6 -2.789 -2.780 -8.387 1.00 74.14 C ATOM 87 O ILE A 6 -3.502 -2.440 -9.331 1.00 14.11 O ATOM 88 CB ILE A 6 -0.286 -2.211 -8.519 1.00 54.01 C ATOM 89 CG1 ILE A 6 -0.286 -1.892 -9.971 1.00 41.40 C ATOM 90 CG2 ILE A 6 0.105 -3.639 -8.326 1.00 41.11 C ATOM 91 CD1 ILE A 6 -0.491 -0.458 -10.189 1.00 20.21 C ATOM 0 H ILE A 6 -0.717 -2.317 -6.096 1.00 40.55 H new ATOM 0 HA ILE A 6 -1.904 -0.838 -8.155 1.00 2.43 H new ATOM 0 HB ILE A 6 0.451 -1.593 -8.006 1.00 54.01 H new ATOM 0 HG12 ILE A 6 0.660 -2.200 -10.416 1.00 41.40 H new ATOM 0 HG13 ILE A 6 -1.072 -2.457 -10.472 1.00 41.40 H new ATOM 0 HG21 ILE A 6 1.070 -3.819 -8.800 1.00 41.11 H new ATOM 0 HG22 ILE A 6 0.179 -3.855 -7.260 1.00 41.11 H new ATOM 0 HG23 ILE A 6 -0.647 -4.286 -8.776 1.00 41.11 H new ATOM 0 HD11 ILE A 6 -0.487 -0.248 -11.259 1.00 20.21 H new ATOM 0 HD12 ILE A 6 -1.449 -0.159 -9.764 1.00 20.21 H new ATOM 0 HD13 ILE A 6 0.311 0.102 -9.707 1.00 20.21 H new ATOM 103 N LYS A 7 -3.013 -3.891 -7.692 1.00 75.30 N ATOM 104 CA LYS A 7 -4.058 -4.814 -8.059 1.00 45.21 C ATOM 105 C LYS A 7 -5.399 -4.273 -7.615 1.00 74.22 C ATOM 106 O LYS A 7 -6.443 -4.837 -7.915 1.00 60.52 O ATOM 107 CB LYS A 7 -3.797 -6.211 -7.487 1.00 3.11 C ATOM 108 CG LYS A 7 -2.523 -6.857 -8.015 1.00 35.13 C ATOM 109 CD LYS A 7 -2.590 -7.056 -9.522 1.00 31.13 C ATOM 110 CE LYS A 7 -1.292 -7.601 -10.072 1.00 42.42 C ATOM 111 NZ LYS A 7 -1.380 -7.849 -11.522 1.00 71.05 N ATOM 0 H LYS A 7 -2.477 -4.166 -6.869 1.00 75.30 H new ATOM 0 HA LYS A 7 -4.068 -4.915 -9.144 1.00 45.21 H new ATOM 0 HB2 LYS A 7 -3.738 -6.145 -6.401 1.00 3.11 H new ATOM 0 HB3 LYS A 7 -4.645 -6.855 -7.721 1.00 3.11 H new ATOM 0 HG2 LYS A 7 -1.665 -6.232 -7.766 1.00 35.13 H new ATOM 0 HG3 LYS A 7 -2.370 -7.819 -7.525 1.00 35.13 H new ATOM 0 HD2 LYS A 7 -3.403 -7.741 -9.763 1.00 31.13 H new ATOM 0 HD3 LYS A 7 -2.819 -6.106 -10.005 1.00 31.13 H new ATOM 0 HE2 LYS A 7 -0.486 -6.895 -9.871 1.00 42.42 H new ATOM 0 HE3 LYS A 7 -1.039 -8.528 -9.558 1.00 42.42 H new ATOM 0 HZ1 LYS A 7 -0.472 -8.222 -11.866 1.00 71.05 H new ATOM 0 HZ2 LYS A 7 -2.133 -8.541 -11.711 1.00 71.05 H new ATOM 0 HZ3 LYS A 7 -1.597 -6.959 -12.014 1.00 71.05 H new ATOM 125 N SER A 8 -5.362 -3.195 -6.883 1.00 43.13 N ATOM 126 CA SER A 8 -6.562 -2.541 -6.510 1.00 5.53 C ATOM 127 C SER A 8 -6.797 -1.299 -7.411 1.00 1.22 C ATOM 128 O SER A 8 -7.671 -1.307 -8.271 1.00 34.32 O ATOM 129 CB SER A 8 -6.504 -2.168 -5.033 1.00 23.54 C ATOM 130 OG SER A 8 -6.161 -3.303 -4.234 1.00 12.22 O ATOM 0 H SER A 8 -4.507 -2.758 -6.538 1.00 43.13 H new ATOM 0 HA SER A 8 -7.408 -3.213 -6.654 1.00 5.53 H new ATOM 0 HB2 SER A 8 -5.770 -1.377 -4.882 1.00 23.54 H new ATOM 0 HB3 SER A 8 -7.469 -1.773 -4.715 1.00 23.54 H new ATOM 0 HG SER A 8 -5.231 -3.557 -4.409 1.00 12.22 H new ATOM 136 N LEU A 9 -5.944 -0.295 -7.282 1.00 63.13 N ATOM 137 CA LEU A 9 -6.122 0.976 -7.981 1.00 22.44 C ATOM 138 C LEU A 9 -5.956 0.911 -9.494 1.00 4.14 C ATOM 139 O LEU A 9 -6.436 1.769 -10.204 1.00 11.50 O ATOM 140 CB LEU A 9 -5.311 2.108 -7.333 1.00 3.44 C ATOM 141 CG LEU A 9 -3.818 1.882 -7.133 1.00 1.54 C ATOM 142 CD1 LEU A 9 -3.096 1.822 -8.445 1.00 35.15 C ATOM 143 CD2 LEU A 9 -3.259 2.963 -6.274 1.00 33.03 C ATOM 0 H LEU A 9 -5.112 -0.334 -6.694 1.00 63.13 H new ATOM 0 HA LEU A 9 -7.177 1.220 -7.852 1.00 22.44 H new ATOM 0 HB2 LEU A 9 -5.436 3.003 -7.943 1.00 3.44 H new ATOM 0 HB3 LEU A 9 -5.752 2.322 -6.359 1.00 3.44 H new ATOM 0 HG LEU A 9 -3.676 0.921 -6.638 1.00 1.54 H new ATOM 0 HD11 LEU A 9 -2.033 1.660 -8.268 1.00 35.15 H new ATOM 0 HD12 LEU A 9 -3.494 1.001 -9.042 1.00 35.15 H new ATOM 0 HD13 LEU A 9 -3.236 2.761 -8.980 1.00 35.15 H new ATOM 0 HD21 LEU A 9 -2.191 2.799 -6.132 1.00 33.03 H new ATOM 0 HD22 LEU A 9 -3.418 3.928 -6.755 1.00 33.03 H new ATOM 0 HD23 LEU A 9 -3.759 2.953 -5.306 1.00 33.03 H new ATOM 155 N ARG A 10 -5.249 -0.053 -9.983 1.00 31.40 N ATOM 156 CA ARG A 10 -5.149 -0.210 -11.419 1.00 61.22 C ATOM 157 C ARG A 10 -6.223 -1.173 -11.895 1.00 1.54 C ATOM 158 O ARG A 10 -7.201 -0.770 -12.556 1.00 31.30 O ATOM 159 CB ARG A 10 -3.744 -0.680 -11.822 1.00 31.14 C ATOM 160 CG ARG A 10 -3.560 -0.966 -13.302 1.00 45.25 C ATOM 161 CD ARG A 10 -2.157 -1.401 -13.605 1.00 14.20 C ATOM 162 NE ARG A 10 -2.063 -1.871 -14.971 1.00 13.12 N ATOM 163 CZ ARG A 10 -1.002 -1.793 -15.747 1.00 72.01 C ATOM 164 NH1 ARG A 10 0.116 -1.215 -15.311 1.00 11.21 N ATOM 165 NH2 ARG A 10 -1.062 -2.272 -16.972 1.00 22.31 N ATOM 0 H ARG A 10 -4.735 -0.740 -9.431 1.00 31.40 H new ATOM 0 HA ARG A 10 -5.310 0.754 -11.901 1.00 61.22 H new ATOM 0 HB2 ARG A 10 -3.023 0.081 -11.523 1.00 31.14 H new ATOM 0 HB3 ARG A 10 -3.505 -1.583 -11.261 1.00 31.14 H new ATOM 0 HG2 ARG A 10 -4.259 -1.742 -13.614 1.00 45.25 H new ATOM 0 HG3 ARG A 10 -3.798 -0.073 -13.879 1.00 45.25 H new ATOM 0 HD2 ARG A 10 -1.469 -0.569 -13.451 1.00 14.20 H new ATOM 0 HD3 ARG A 10 -1.858 -2.193 -12.919 1.00 14.20 H new ATOM 0 HE ARG A 10 -2.897 -2.303 -15.370 1.00 13.12 H new ATOM 0 HH11 ARG A 10 0.156 -0.828 -14.368 1.00 11.21 H new ATOM 0 HH12 ARG A 10 0.932 -1.160 -15.920 1.00 11.21 H new ATOM 0 HH21 ARG A 10 -1.924 -2.698 -17.311 1.00 22.31 H new ATOM 0 HH22 ARG A 10 -0.246 -2.217 -17.582 1.00 22.31 H new ATOM 179 N VAL A 11 -6.086 -2.413 -11.464 1.00 43.24 N ATOM 180 CA VAL A 11 -6.958 -3.518 -11.862 1.00 73.15 C ATOM 181 C VAL A 11 -8.431 -3.196 -11.652 1.00 52.32 C ATOM 182 O VAL A 11 -9.240 -3.292 -12.580 1.00 32.11 O ATOM 183 CB VAL A 11 -6.589 -4.807 -11.083 1.00 4.14 C ATOM 184 CG1 VAL A 11 -7.514 -5.964 -11.447 1.00 62.54 C ATOM 185 CG2 VAL A 11 -5.156 -5.188 -11.375 1.00 2.44 C ATOM 0 H VAL A 11 -5.352 -2.693 -10.813 1.00 43.24 H new ATOM 0 HA VAL A 11 -6.802 -3.677 -12.929 1.00 73.15 H new ATOM 0 HB VAL A 11 -6.707 -4.603 -10.019 1.00 4.14 H new ATOM 0 HG11 VAL A 11 -7.227 -6.851 -10.883 1.00 62.54 H new ATOM 0 HG12 VAL A 11 -8.543 -5.697 -11.205 1.00 62.54 H new ATOM 0 HG13 VAL A 11 -7.435 -6.171 -12.514 1.00 62.54 H new ATOM 0 HG21 VAL A 11 -4.901 -6.094 -10.825 1.00 2.44 H new ATOM 0 HG22 VAL A 11 -5.037 -5.366 -12.444 1.00 2.44 H new ATOM 0 HG23 VAL A 11 -4.494 -4.379 -11.067 1.00 2.44 H new ATOM 195 N LEU A 12 -8.770 -2.741 -10.476 1.00 42.41 N ATOM 196 CA LEU A 12 -10.156 -2.510 -10.154 1.00 13.45 C ATOM 197 C LEU A 12 -10.667 -1.229 -10.733 1.00 32.52 C ATOM 198 O LEU A 12 -11.846 -1.084 -10.971 1.00 0.14 O ATOM 199 CB LEU A 12 -10.423 -2.649 -8.665 1.00 73.12 C ATOM 200 CG LEU A 12 -10.017 -4.001 -8.064 1.00 22.14 C ATOM 201 CD1 LEU A 12 -10.235 -4.015 -6.571 1.00 50.43 C ATOM 202 CD2 LEU A 12 -10.776 -5.145 -8.723 1.00 63.25 C ATOM 0 H LEU A 12 -8.112 -2.523 -9.728 1.00 42.41 H new ATOM 0 HA LEU A 12 -10.735 -3.298 -10.636 1.00 13.45 H new ATOM 0 HB2 LEU A 12 -9.889 -1.858 -8.139 1.00 73.12 H new ATOM 0 HB3 LEU A 12 -11.486 -2.491 -8.484 1.00 73.12 H new ATOM 0 HG LEU A 12 -8.954 -4.142 -8.257 1.00 22.14 H new ATOM 0 HD11 LEU A 12 -9.940 -4.984 -6.169 1.00 50.43 H new ATOM 0 HD12 LEU A 12 -9.634 -3.232 -6.108 1.00 50.43 H new ATOM 0 HD13 LEU A 12 -11.289 -3.839 -6.356 1.00 50.43 H new ATOM 0 HD21 LEU A 12 -10.468 -6.091 -8.277 1.00 63.25 H new ATOM 0 HD22 LEU A 12 -11.847 -5.005 -8.574 1.00 63.25 H new ATOM 0 HD23 LEU A 12 -10.558 -5.159 -9.791 1.00 63.25 H new ATOM 214 N ARG A 13 -9.783 -0.341 -11.040 1.00 55.50 N ATOM 215 CA ARG A 13 -10.184 0.877 -11.714 1.00 54.40 C ATOM 216 C ARG A 13 -10.351 0.629 -13.196 1.00 13.15 C ATOM 217 O ARG A 13 -10.746 1.514 -13.950 1.00 41.24 O ATOM 218 CB ARG A 13 -9.264 2.054 -11.449 1.00 22.31 C ATOM 219 CG ARG A 13 -9.360 2.628 -10.041 1.00 40.20 C ATOM 220 CD ARG A 13 -10.775 3.076 -9.700 1.00 74.00 C ATOM 221 NE ARG A 13 -11.321 4.041 -10.675 1.00 71.43 N ATOM 222 CZ ARG A 13 -12.555 4.571 -10.604 1.00 34.21 C ATOM 223 NH1 ARG A 13 -13.359 4.259 -9.585 1.00 23.34 N ATOM 224 NH2 ARG A 13 -12.982 5.412 -11.546 1.00 21.44 N ATOM 0 H ARG A 13 -8.785 -0.421 -10.844 1.00 55.50 H new ATOM 0 HA ARG A 13 -11.147 1.162 -11.290 1.00 54.40 H new ATOM 0 HB2 ARG A 13 -8.235 1.743 -11.631 1.00 22.31 H new ATOM 0 HB3 ARG A 13 -9.490 2.844 -12.166 1.00 22.31 H new ATOM 0 HG2 ARG A 13 -9.035 1.877 -9.321 1.00 40.20 H new ATOM 0 HG3 ARG A 13 -8.680 3.475 -9.948 1.00 40.20 H new ATOM 0 HD2 ARG A 13 -11.427 2.203 -9.656 1.00 74.00 H new ATOM 0 HD3 ARG A 13 -10.779 3.527 -8.708 1.00 74.00 H new ATOM 0 HE ARG A 13 -10.724 4.324 -11.452 1.00 71.43 H new ATOM 0 HH11 ARG A 13 -13.038 3.618 -8.859 1.00 23.34 H new ATOM 0 HH12 ARG A 13 -14.295 4.661 -9.532 1.00 23.34 H new ATOM 0 HH21 ARG A 13 -12.372 5.657 -12.326 1.00 21.44 H new ATOM 0 HH22 ARG A 13 -13.919 5.811 -11.487 1.00 21.44 H new ATOM 238 N VAL A 14 -10.024 -0.566 -13.615 1.00 13.42 N ATOM 239 CA VAL A 14 -10.313 -0.980 -14.962 1.00 10.30 C ATOM 240 C VAL A 14 -11.562 -1.868 -14.946 1.00 34.13 C ATOM 241 O VAL A 14 -12.577 -1.559 -15.573 1.00 12.14 O ATOM 242 CB VAL A 14 -9.116 -1.741 -15.611 1.00 14.43 C ATOM 243 CG1 VAL A 14 -9.471 -2.242 -17.006 1.00 33.13 C ATOM 244 CG2 VAL A 14 -7.893 -0.841 -15.686 1.00 23.42 C ATOM 0 H VAL A 14 -9.557 -1.269 -13.042 1.00 13.42 H new ATOM 0 HA VAL A 14 -10.488 -0.091 -15.568 1.00 10.30 H new ATOM 0 HB VAL A 14 -8.891 -2.602 -14.982 1.00 14.43 H new ATOM 0 HG11 VAL A 14 -8.617 -2.768 -17.432 1.00 33.13 H new ATOM 0 HG12 VAL A 14 -10.321 -2.921 -16.943 1.00 33.13 H new ATOM 0 HG13 VAL A 14 -9.730 -1.395 -17.642 1.00 33.13 H new ATOM 0 HG21 VAL A 14 -7.067 -1.387 -16.141 1.00 23.42 H new ATOM 0 HG22 VAL A 14 -8.124 0.037 -16.289 1.00 23.42 H new ATOM 0 HG23 VAL A 14 -7.610 -0.527 -14.681 1.00 23.42 H new ATOM 254 N LEU A 15 -11.504 -2.917 -14.155 1.00 12.14 N ATOM 255 CA LEU A 15 -12.554 -3.919 -14.106 1.00 61.30 C ATOM 256 C LEU A 15 -13.862 -3.430 -13.511 1.00 0.11 C ATOM 257 O LEU A 15 -14.928 -3.828 -13.959 1.00 1.44 O ATOM 258 CB LEU A 15 -12.071 -5.186 -13.408 1.00 24.43 C ATOM 259 CG LEU A 15 -10.890 -5.903 -14.069 1.00 15.30 C ATOM 260 CD1 LEU A 15 -10.529 -7.156 -13.303 1.00 35.41 C ATOM 261 CD2 LEU A 15 -11.203 -6.241 -15.517 1.00 62.22 C ATOM 0 H LEU A 15 -10.725 -3.103 -13.524 1.00 12.14 H new ATOM 0 HA LEU A 15 -12.781 -4.150 -15.147 1.00 61.30 H new ATOM 0 HB2 LEU A 15 -11.791 -4.931 -12.386 1.00 24.43 H new ATOM 0 HB3 LEU A 15 -12.906 -5.884 -13.345 1.00 24.43 H new ATOM 0 HG LEU A 15 -10.035 -5.228 -14.052 1.00 15.30 H new ATOM 0 HD11 LEU A 15 -9.688 -7.650 -13.789 1.00 35.41 H new ATOM 0 HD12 LEU A 15 -10.254 -6.892 -12.282 1.00 35.41 H new ATOM 0 HD13 LEU A 15 -11.385 -7.831 -13.285 1.00 35.41 H new ATOM 0 HD21 LEU A 15 -10.349 -6.750 -15.965 1.00 62.22 H new ATOM 0 HD22 LEU A 15 -12.076 -6.893 -15.558 1.00 62.22 H new ATOM 0 HD23 LEU A 15 -11.409 -5.324 -16.068 1.00 62.22 H new ATOM 273 N ARG A 16 -13.806 -2.580 -12.539 1.00 1.34 N ATOM 274 CA ARG A 16 -15.041 -2.110 -11.918 1.00 50.21 C ATOM 275 C ARG A 16 -15.825 -1.134 -12.810 1.00 63.12 C ATOM 276 O ARG A 16 -16.952 -1.459 -13.204 1.00 3.10 O ATOM 277 CB ARG A 16 -14.841 -1.547 -10.496 1.00 14.13 C ATOM 278 CG ARG A 16 -14.302 -2.550 -9.499 1.00 63.42 C ATOM 279 CD ARG A 16 -15.244 -3.704 -9.298 1.00 41.05 C ATOM 280 NE ARG A 16 -14.704 -4.627 -8.323 1.00 51.22 N ATOM 281 CZ ARG A 16 -14.415 -5.905 -8.559 1.00 21.42 C ATOM 282 NH1 ARG A 16 -14.687 -6.456 -9.750 1.00 61.51 N ATOM 283 NH2 ARG A 16 -13.858 -6.630 -7.609 1.00 71.32 N ATOM 0 H ARG A 16 -12.946 -2.192 -12.150 1.00 1.34 H new ATOM 0 HA ARG A 16 -15.655 -3.004 -11.808 1.00 50.21 H new ATOM 0 HB2 ARG A 16 -14.158 -0.699 -10.546 1.00 14.13 H new ATOM 0 HB3 ARG A 16 -15.795 -1.166 -10.131 1.00 14.13 H new ATOM 0 HG2 ARG A 16 -13.339 -2.924 -9.846 1.00 63.42 H new ATOM 0 HG3 ARG A 16 -14.127 -2.054 -8.544 1.00 63.42 H new ATOM 0 HD2 ARG A 16 -16.214 -3.337 -8.963 1.00 41.05 H new ATOM 0 HD3 ARG A 16 -15.407 -4.219 -10.245 1.00 41.05 H new ATOM 0 HE ARG A 16 -14.532 -4.271 -7.383 1.00 51.22 H new ATOM 0 HH11 ARG A 16 -15.119 -5.895 -10.485 1.00 61.51 H new ATOM 0 HH12 ARG A 16 -14.462 -7.436 -9.922 1.00 61.51 H new ATOM 0 HH21 ARG A 16 -13.652 -6.211 -6.702 1.00 71.32 H new ATOM 0 HH22 ARG A 16 -13.633 -7.610 -7.781 1.00 71.32 H new ATOM 297 N PRO A 17 -15.233 0.021 -13.234 1.00 64.32 N ATOM 298 CA PRO A 17 -15.969 1.054 -13.953 1.00 4.45 C ATOM 299 C PRO A 17 -16.344 0.609 -15.343 1.00 42.51 C ATOM 300 O PRO A 17 -17.425 0.959 -15.859 1.00 1.13 O ATOM 301 CB PRO A 17 -14.987 2.237 -14.021 1.00 64.52 C ATOM 302 CG PRO A 17 -13.892 1.881 -13.088 1.00 15.13 C ATOM 303 CD PRO A 17 -13.826 0.394 -13.124 1.00 12.44 C ATOM 0 HA PRO A 17 -16.907 1.301 -13.456 1.00 4.45 H new ATOM 0 HB2 PRO A 17 -14.611 2.380 -15.034 1.00 64.52 H new ATOM 0 HB3 PRO A 17 -15.470 3.168 -13.726 1.00 64.52 H new ATOM 0 HG2 PRO A 17 -12.947 2.326 -13.400 1.00 15.13 H new ATOM 0 HG3 PRO A 17 -14.098 2.243 -12.081 1.00 15.13 H new ATOM 0 HD2 PRO A 17 -13.243 0.034 -13.971 1.00 12.44 H new ATOM 0 HD3 PRO A 17 -13.367 -0.014 -12.224 1.00 12.44 H new ATOM 311 N LEU A 18 -15.499 -0.213 -15.954 1.00 61.02 N ATOM 312 CA LEU A 18 -15.785 -0.641 -17.268 1.00 3.41 C ATOM 313 C LEU A 18 -16.856 -1.635 -17.271 1.00 70.21 C ATOM 314 O LEU A 18 -17.593 -1.697 -18.194 1.00 1.24 O ATOM 315 CB LEU A 18 -14.618 -1.206 -17.965 1.00 24.33 C ATOM 316 CG LEU A 18 -13.485 -0.244 -18.290 1.00 71.05 C ATOM 317 CD1 LEU A 18 -12.419 -0.970 -19.048 1.00 2.21 C ATOM 318 CD2 LEU A 18 -13.982 0.957 -19.083 1.00 20.34 C ATOM 0 H LEU A 18 -14.635 -0.576 -15.550 1.00 61.02 H new ATOM 0 HA LEU A 18 -16.094 0.256 -17.805 1.00 3.41 H new ATOM 0 HB2 LEU A 18 -14.214 -2.013 -17.354 1.00 24.33 H new ATOM 0 HB3 LEU A 18 -14.962 -1.654 -18.897 1.00 24.33 H new ATOM 0 HG LEU A 18 -13.073 0.134 -17.354 1.00 71.05 H new ATOM 0 HD11 LEU A 18 -11.606 -0.282 -19.282 1.00 2.21 H new ATOM 0 HD12 LEU A 18 -12.036 -1.791 -18.442 1.00 2.21 H new ATOM 0 HD13 LEU A 18 -12.836 -1.366 -19.974 1.00 2.21 H new ATOM 0 HD21 LEU A 18 -13.146 1.623 -19.297 1.00 20.34 H new ATOM 0 HD22 LEU A 18 -14.424 0.617 -20.019 1.00 20.34 H new ATOM 0 HD23 LEU A 18 -14.732 1.492 -18.501 1.00 20.34 H new ATOM 330 N LYS A 19 -16.960 -2.417 -16.226 1.00 75.12 N ATOM 331 CA LYS A 19 -18.021 -3.390 -16.170 1.00 3.13 C ATOM 332 C LYS A 19 -19.294 -2.799 -15.735 1.00 41.22 C ATOM 333 O LYS A 19 -20.346 -3.390 -15.899 1.00 61.22 O ATOM 334 CB LYS A 19 -17.669 -4.670 -15.447 1.00 42.04 C ATOM 335 CG LYS A 19 -16.881 -5.651 -16.293 1.00 55.13 C ATOM 336 CD LYS A 19 -15.478 -5.186 -16.636 1.00 63.43 C ATOM 337 CE LYS A 19 -14.762 -6.188 -17.546 1.00 53.30 C ATOM 338 NZ LYS A 19 -14.781 -7.570 -16.997 1.00 42.12 N ATOM 0 H LYS A 19 -16.337 -2.401 -15.418 1.00 75.12 H new ATOM 0 HA LYS A 19 -18.165 -3.714 -17.201 1.00 3.13 H new ATOM 0 HB2 LYS A 19 -17.091 -4.426 -14.556 1.00 42.04 H new ATOM 0 HB3 LYS A 19 -18.587 -5.151 -15.110 1.00 42.04 H new ATOM 0 HG2 LYS A 19 -16.818 -6.602 -15.764 1.00 55.13 H new ATOM 0 HG3 LYS A 19 -17.427 -5.837 -17.218 1.00 55.13 H new ATOM 0 HD2 LYS A 19 -15.526 -4.215 -17.129 1.00 63.43 H new ATOM 0 HD3 LYS A 19 -14.904 -5.051 -15.719 1.00 63.43 H new ATOM 0 HE2 LYS A 19 -15.235 -6.184 -18.528 1.00 53.30 H new ATOM 0 HE3 LYS A 19 -13.729 -5.871 -17.688 1.00 53.30 H new ATOM 0 HZ1 LYS A 19 -13.885 -8.046 -17.224 1.00 42.12 H new ATOM 0 HZ2 LYS A 19 -14.901 -7.532 -15.965 1.00 42.12 H new ATOM 0 HZ3 LYS A 19 -15.571 -8.100 -17.418 1.00 42.12 H new ATOM 352 N THR A 20 -19.207 -1.642 -15.198 1.00 55.52 N ATOM 353 CA THR A 20 -20.374 -0.877 -14.948 1.00 71.34 C ATOM 354 C THR A 20 -20.991 -0.478 -16.314 1.00 50.52 C ATOM 355 O THR A 20 -22.204 -0.542 -16.511 1.00 21.23 O ATOM 356 CB THR A 20 -20.050 0.364 -14.112 1.00 60.44 C ATOM 357 OG1 THR A 20 -19.528 -0.043 -12.835 1.00 41.45 O ATOM 358 CG2 THR A 20 -21.291 1.172 -13.911 1.00 74.45 C ATOM 0 H THR A 20 -18.332 -1.197 -14.919 1.00 55.52 H new ATOM 0 HA THR A 20 -21.088 -1.469 -14.375 1.00 71.34 H new ATOM 0 HB THR A 20 -19.307 0.969 -14.633 1.00 60.44 H new ATOM 0 HG1 THR A 20 -18.677 -0.512 -12.964 1.00 41.45 H new ATOM 0 HG21 THR A 20 -21.058 2.055 -13.316 1.00 74.45 H new ATOM 0 HG22 THR A 20 -21.685 1.481 -14.879 1.00 74.45 H new ATOM 0 HG23 THR A 20 -22.037 0.570 -13.391 1.00 74.45 H new ATOM 366 N ILE A 21 -20.129 -0.126 -17.256 1.00 43.22 N ATOM 367 CA ILE A 21 -20.558 0.207 -18.614 1.00 5.31 C ATOM 368 C ILE A 21 -20.908 -1.068 -19.359 1.00 35.13 C ATOM 369 O ILE A 21 -22.068 -1.334 -19.699 1.00 1.32 O ATOM 370 CB ILE A 21 -19.425 0.889 -19.412 1.00 32.44 C ATOM 371 CG1 ILE A 21 -18.851 2.075 -18.661 1.00 21.32 C ATOM 372 CG2 ILE A 21 -19.929 1.325 -20.792 1.00 1.25 C ATOM 373 CD1 ILE A 21 -17.589 2.586 -19.292 1.00 54.14 C ATOM 0 H ILE A 21 -19.122 -0.062 -17.108 1.00 43.22 H new ATOM 0 HA ILE A 21 -21.412 0.879 -18.529 1.00 5.31 H new ATOM 0 HB ILE A 21 -18.626 0.159 -19.542 1.00 32.44 H new ATOM 0 HG12 ILE A 21 -19.590 2.876 -18.630 1.00 21.32 H new ATOM 0 HG13 ILE A 21 -18.649 1.787 -17.629 1.00 21.32 H new ATOM 0 HG21 ILE A 21 -19.118 1.804 -21.341 1.00 1.25 H new ATOM 0 HG22 ILE A 21 -20.276 0.452 -21.345 1.00 1.25 H new ATOM 0 HG23 ILE A 21 -20.752 2.030 -20.673 1.00 1.25 H new ATOM 0 HD11 ILE A 21 -17.214 3.435 -18.720 1.00 54.14 H new ATOM 0 HD12 ILE A 21 -16.840 1.794 -19.300 1.00 54.14 H new ATOM 0 HD13 ILE A 21 -17.795 2.900 -20.315 1.00 54.14 H new ATOM 385 N LYS A 22 -19.883 -1.864 -19.563 1.00 14.11 N ATOM 386 CA LYS A 22 -19.942 -3.089 -20.327 1.00 65.02 C ATOM 387 C LYS A 22 -20.898 -4.167 -19.816 1.00 21.53 C ATOM 388 O LYS A 22 -21.102 -5.175 -20.501 1.00 40.42 O ATOM 389 CB LYS A 22 -18.566 -3.612 -20.496 1.00 2.42 C ATOM 390 CG LYS A 22 -17.747 -2.660 -21.313 1.00 22.33 C ATOM 391 CD LYS A 22 -16.336 -3.052 -21.299 1.00 63.11 C ATOM 392 CE LYS A 22 -15.491 -2.113 -22.148 1.00 62.20 C ATOM 393 NZ LYS A 22 -15.934 -2.094 -23.560 1.00 35.54 N ATOM 0 H LYS A 22 -18.954 -1.670 -19.189 1.00 14.11 H new ATOM 0 HA LYS A 22 -20.383 -2.820 -21.287 1.00 65.02 H new ATOM 0 HB2 LYS A 22 -18.102 -3.757 -19.520 1.00 2.42 H new ATOM 0 HB3 LYS A 22 -18.597 -4.587 -20.983 1.00 2.42 H new ATOM 0 HG2 LYS A 22 -18.115 -2.643 -22.339 1.00 22.33 H new ATOM 0 HG3 LYS A 22 -17.853 -1.649 -20.919 1.00 22.33 H new ATOM 0 HD2 LYS A 22 -15.966 -3.050 -20.274 1.00 63.11 H new ATOM 0 HD3 LYS A 22 -16.236 -4.071 -21.672 1.00 63.11 H new ATOM 0 HE2 LYS A 22 -15.545 -1.105 -21.737 1.00 62.20 H new ATOM 0 HE3 LYS A 22 -14.447 -2.421 -22.100 1.00 62.20 H new ATOM 0 HZ1 LYS A 22 -15.191 -1.671 -24.151 1.00 35.54 H new ATOM 0 HZ2 LYS A 22 -16.118 -3.067 -23.879 1.00 35.54 H new ATOM 0 HZ3 LYS A 22 -16.805 -1.531 -23.643 1.00 35.54 H new ATOM 407 N ARG A 23 -21.507 -3.978 -18.640 1.00 1.41 N ATOM 408 CA ARG A 23 -22.496 -4.940 -18.171 1.00 21.11 C ATOM 409 C ARG A 23 -23.742 -4.912 -19.051 1.00 21.02 C ATOM 410 O ARG A 23 -24.521 -5.857 -19.046 1.00 65.33 O ATOM 411 CB ARG A 23 -22.882 -4.741 -16.709 1.00 0.00 C ATOM 412 CG ARG A 23 -23.661 -3.474 -16.397 1.00 55.01 C ATOM 413 CD ARG A 23 -24.003 -3.406 -14.917 1.00 52.15 C ATOM 414 NE ARG A 23 -24.684 -4.633 -14.469 1.00 22.12 N ATOM 415 CZ ARG A 23 -25.773 -4.693 -13.700 1.00 3.34 C ATOM 416 NH1 ARG A 23 -26.360 -3.586 -13.249 1.00 43.12 N ATOM 417 NH2 ARG A 23 -26.273 -5.875 -13.379 1.00 54.25 N ATOM 0 H ARG A 23 -21.336 -3.190 -18.015 1.00 1.41 H new ATOM 0 HA ARG A 23 -22.023 -5.919 -18.244 1.00 21.11 H new ATOM 0 HB2 ARG A 23 -23.475 -5.598 -16.390 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -21.972 -4.742 -16.109 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -23.074 -2.601 -16.680 1.00 55.01 H new ATOM 0 HG3 ARG A 23 -24.576 -3.448 -16.989 1.00 55.01 H new ATOM 0 HD2 ARG A 23 -23.092 -3.261 -14.337 1.00 52.15 H new ATOM 0 HD3 ARG A 23 -24.642 -2.543 -14.728 1.00 52.15 H new ATOM 0 HE ARG A 23 -24.286 -5.521 -14.776 1.00 22.12 H new ATOM 0 HH11 ARG A 23 -25.978 -2.672 -13.490 1.00 43.12 H new ATOM 0 HH12 ARG A 23 -27.192 -3.653 -12.662 1.00 43.12 H new ATOM 0 HH21 ARG A 23 -25.827 -6.727 -13.719 1.00 54.25 H new ATOM 0 HH22 ARG A 23 -27.105 -5.934 -12.792 1.00 54.25 H new ATOM 431 N LEU A 24 -23.927 -3.823 -19.794 1.00 14.24 N ATOM 432 CA LEU A 24 -25.026 -3.727 -20.732 1.00 54.21 C ATOM 433 C LEU A 24 -24.787 -4.657 -21.946 1.00 71.35 C ATOM 434 O LEU A 24 -25.591 -5.570 -22.183 1.00 3.33 O ATOM 435 CB LEU A 24 -25.318 -2.266 -21.145 1.00 41.14 C ATOM 436 CG LEU A 24 -25.809 -1.331 -20.038 1.00 62.42 C ATOM 437 CD1 LEU A 24 -25.974 0.082 -20.569 1.00 73.11 C ATOM 438 CD2 LEU A 24 -27.124 -1.832 -19.463 1.00 14.02 C ATOM 0 H LEU A 24 -23.327 -2.999 -19.760 1.00 14.24 H new ATOM 0 HA LEU A 24 -25.929 -4.073 -20.229 1.00 54.21 H new ATOM 0 HB2 LEU A 24 -24.408 -1.843 -21.571 1.00 41.14 H new ATOM 0 HB3 LEU A 24 -26.065 -2.278 -21.938 1.00 41.14 H new ATOM 0 HG LEU A 24 -25.063 -1.319 -19.244 1.00 62.42 H new ATOM 0 HD11 LEU A 24 -26.324 0.733 -19.768 1.00 73.11 H new ATOM 0 HD12 LEU A 24 -25.016 0.446 -20.940 1.00 73.11 H new ATOM 0 HD13 LEU A 24 -26.701 0.083 -21.381 1.00 73.11 H new ATOM 0 HD21 LEU A 24 -27.459 -1.155 -18.677 1.00 14.02 H new ATOM 0 HD22 LEU A 24 -27.875 -1.871 -20.252 1.00 14.02 H new ATOM 0 HD23 LEU A 24 -26.983 -2.830 -19.047 1.00 14.02 H new ATOM 450 N PRO A 25 -23.663 -4.491 -22.728 1.00 72.41 N ATOM 451 CA PRO A 25 -23.349 -5.413 -23.818 1.00 32.21 C ATOM 452 C PRO A 25 -22.694 -6.713 -23.339 1.00 33.24 C ATOM 453 O PRO A 25 -22.111 -7.453 -24.122 1.00 13.55 O ATOM 454 CB PRO A 25 -22.410 -4.615 -24.708 1.00 14.14 C ATOM 455 CG PRO A 25 -21.681 -3.736 -23.759 1.00 3.25 C ATOM 456 CD PRO A 25 -22.682 -3.368 -22.696 1.00 52.41 C ATOM 0 HA PRO A 25 -24.251 -5.747 -24.331 1.00 32.21 H new ATOM 0 HB2 PRO A 25 -21.728 -5.266 -25.254 1.00 14.14 H new ATOM 0 HB3 PRO A 25 -22.959 -4.034 -25.449 1.00 14.14 H new ATOM 0 HG2 PRO A 25 -20.823 -4.252 -23.328 1.00 3.25 H new ATOM 0 HG3 PRO A 25 -21.299 -2.848 -24.262 1.00 3.25 H new ATOM 0 HD2 PRO A 25 -22.211 -3.276 -21.717 1.00 52.41 H new ATOM 0 HD3 PRO A 25 -23.160 -2.412 -22.911 1.00 52.41 H new ATOM 464 N LYS A 26 -22.743 -6.946 -22.061 1.00 13.13 N ATOM 465 CA LYS A 26 -22.318 -8.197 -21.498 1.00 54.24 C ATOM 466 C LYS A 26 -23.335 -9.245 -21.903 1.00 21.10 C ATOM 467 O LYS A 26 -24.550 -9.011 -21.772 1.00 71.13 O ATOM 468 CB LYS A 26 -22.213 -8.085 -19.987 1.00 72.11 C ATOM 469 CG LYS A 26 -21.589 -9.280 -19.330 1.00 52.25 C ATOM 470 CD LYS A 26 -21.389 -9.045 -17.843 1.00 72.31 C ATOM 471 CE LYS A 26 -20.732 -10.236 -17.159 1.00 15.13 C ATOM 472 NZ LYS A 26 -21.548 -11.459 -17.254 1.00 20.44 N ATOM 0 H LYS A 26 -23.080 -6.271 -21.375 1.00 13.13 H new ATOM 0 HA LYS A 26 -21.331 -8.475 -21.867 1.00 54.24 H new ATOM 0 HB2 LYS A 26 -21.628 -7.199 -19.738 1.00 72.11 H new ATOM 0 HB3 LYS A 26 -23.210 -7.935 -19.574 1.00 72.11 H new ATOM 0 HG2 LYS A 26 -22.223 -10.154 -19.481 1.00 52.25 H new ATOM 0 HG3 LYS A 26 -20.629 -9.497 -19.799 1.00 52.25 H new ATOM 0 HD2 LYS A 26 -20.773 -8.158 -17.696 1.00 72.31 H new ATOM 0 HD3 LYS A 26 -22.353 -8.845 -17.375 1.00 72.31 H new ATOM 0 HE2 LYS A 26 -19.756 -10.418 -17.610 1.00 15.13 H new ATOM 0 HE3 LYS A 26 -20.559 -9.999 -16.109 1.00 15.13 H new ATOM 0 HZ1 LYS A 26 -21.137 -12.198 -16.649 1.00 20.44 H new ATOM 0 HZ2 LYS A 26 -22.518 -11.254 -16.940 1.00 20.44 H new ATOM 0 HZ3 LYS A 26 -21.565 -11.789 -18.240 1.00 20.44 H new