USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=4 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= -0.322 X(o=-0.32,f=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00248 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 70:sc= 1.25 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 75:sc= 1.21 USER MOD Single : A 22 LYS NZ :NH3+ -159:sc= -0.135 (180deg=-0.492) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 37 N ILE A 3 2.552 -3.290 -3.832 1.00 31.44 N ATOM 38 CA ILE A 3 2.066 -3.432 -5.206 1.00 63.12 C ATOM 39 C ILE A 3 0.558 -3.655 -5.164 1.00 65.30 C ATOM 40 O ILE A 3 -0.184 -3.094 -5.962 1.00 45.32 O ATOM 41 CB ILE A 3 2.721 -4.617 -6.032 1.00 53.42 C ATOM 42 CG1 ILE A 3 4.258 -4.546 -6.106 1.00 42.35 C ATOM 43 CG2 ILE A 3 2.163 -4.659 -7.449 1.00 15.21 C ATOM 44 CD1 ILE A 3 4.976 -5.101 -4.902 1.00 21.44 C ATOM 0 HA ILE A 3 2.348 -2.513 -5.720 1.00 63.12 H new ATOM 0 HB ILE A 3 2.462 -5.526 -5.489 1.00 53.42 H new ATOM 0 HG12 ILE A 3 4.590 -5.088 -6.991 1.00 42.35 H new ATOM 0 HG13 ILE A 3 4.553 -3.505 -6.240 1.00 42.35 H new ATOM 0 HG21 ILE A 3 2.626 -5.479 -7.998 1.00 15.21 H new ATOM 0 HG22 ILE A 3 1.084 -4.811 -7.411 1.00 15.21 H new ATOM 0 HG23 ILE A 3 2.379 -3.717 -7.953 1.00 15.21 H new ATOM 0 HD11 ILE A 3 6.053 -5.008 -5.045 1.00 21.44 H new ATOM 0 HD12 ILE A 3 4.679 -4.545 -4.013 1.00 21.44 H new ATOM 0 HD13 ILE A 3 4.716 -6.152 -4.776 1.00 21.44 H new ATOM 56 N ASN A 4 0.112 -4.431 -4.177 1.00 71.42 N ATOM 57 CA ASN A 4 -1.312 -4.722 -4.000 1.00 13.14 C ATOM 58 C ASN A 4 -2.103 -3.439 -3.776 1.00 42.22 C ATOM 59 O ASN A 4 -3.217 -3.302 -4.263 1.00 23.11 O ATOM 60 CB ASN A 4 -1.553 -5.662 -2.819 1.00 40.01 C ATOM 61 CG ASN A 4 -3.040 -5.972 -2.601 1.00 32.54 C ATOM 62 OD1 ASN A 4 -3.493 -6.083 -1.452 1.00 1.21 O ATOM 63 ND2 ASN A 4 -3.791 -6.170 -3.671 1.00 62.24 N ATOM 0 H ASN A 4 0.718 -4.871 -3.485 1.00 71.42 H new ATOM 0 HA ASN A 4 -1.651 -5.209 -4.914 1.00 13.14 H new ATOM 0 HB2 ASN A 4 -1.013 -6.594 -2.986 1.00 40.01 H new ATOM 0 HB3 ASN A 4 -1.143 -5.214 -1.914 1.00 40.01 H new ATOM 0 HD21 ASN A 4 -4.774 -6.422 -3.565 1.00 62.24 H new ATOM 0 HD22 ASN A 4 -3.388 -6.071 -4.603 1.00 62.24 H new ATOM 70 N THR A 5 -1.513 -2.500 -3.063 1.00 12.14 N ATOM 71 CA THR A 5 -2.139 -1.225 -2.800 1.00 32.01 C ATOM 72 C THR A 5 -2.340 -0.496 -4.119 1.00 61.25 C ATOM 73 O THR A 5 -3.416 0.015 -4.406 1.00 21.41 O ATOM 74 CB THR A 5 -1.231 -0.396 -1.912 1.00 3.24 C ATOM 75 OG1 THR A 5 -0.782 -1.218 -0.824 1.00 53.22 O ATOM 76 CG2 THR A 5 -1.944 0.837 -1.364 1.00 62.34 C ATOM 0 H THR A 5 -0.586 -2.602 -2.651 1.00 12.14 H new ATOM 0 HA THR A 5 -3.098 -1.378 -2.305 1.00 32.01 H new ATOM 0 HB THR A 5 -0.387 -0.047 -2.507 1.00 3.24 H new ATOM 0 HG1 THR A 5 -0.192 -0.696 -0.241 1.00 53.22 H new ATOM 0 HG21 THR A 5 -1.259 1.403 -0.733 1.00 62.34 H new ATOM 0 HG22 THR A 5 -2.276 1.463 -2.192 1.00 62.34 H new ATOM 0 HG23 THR A 5 -2.807 0.527 -0.775 1.00 62.34 H new ATOM 84 N ILE A 6 -1.316 -0.534 -4.951 1.00 31.23 N ATOM 85 CA ILE A 6 -1.357 0.091 -6.263 1.00 30.32 C ATOM 86 C ILE A 6 -2.425 -0.574 -7.111 1.00 33.24 C ATOM 87 O ILE A 6 -3.163 0.092 -7.850 1.00 2.03 O ATOM 88 CB ILE A 6 0.028 0.026 -6.971 1.00 64.20 C ATOM 89 CG1 ILE A 6 1.097 0.650 -6.069 1.00 2.23 C ATOM 90 CG2 ILE A 6 0.001 0.723 -8.332 1.00 12.31 C ATOM 91 CD1 ILE A 6 0.712 2.015 -5.544 1.00 30.14 C ATOM 0 H ILE A 6 -0.433 -0.998 -4.738 1.00 31.23 H new ATOM 0 HA ILE A 6 -1.605 1.145 -6.134 1.00 30.32 H new ATOM 0 HB ILE A 6 0.270 -1.022 -7.149 1.00 64.20 H new ATOM 0 HG12 ILE A 6 1.286 -0.016 -5.227 1.00 2.23 H new ATOM 0 HG13 ILE A 6 2.030 0.732 -6.626 1.00 2.23 H new ATOM 0 HG21 ILE A 6 0.986 0.656 -8.795 1.00 12.31 H new ATOM 0 HG22 ILE A 6 -0.735 0.239 -8.974 1.00 12.31 H new ATOM 0 HG23 ILE A 6 -0.267 1.771 -8.199 1.00 12.31 H new ATOM 0 HD11 ILE A 6 1.512 2.401 -4.912 1.00 30.14 H new ATOM 0 HD12 ILE A 6 0.551 2.695 -6.381 1.00 30.14 H new ATOM 0 HD13 ILE A 6 -0.205 1.935 -4.960 1.00 30.14 H new ATOM 103 N LYS A 7 -2.575 -1.873 -6.922 1.00 0.13 N ATOM 104 CA LYS A 7 -3.573 -2.624 -7.634 1.00 10.42 C ATOM 105 C LYS A 7 -4.943 -2.330 -7.067 1.00 4.40 C ATOM 106 O LYS A 7 -5.937 -2.557 -7.719 1.00 53.45 O ATOM 107 CB LYS A 7 -3.301 -4.132 -7.571 1.00 43.50 C ATOM 108 CG LYS A 7 -1.962 -4.563 -8.142 1.00 4.33 C ATOM 109 CD LYS A 7 -1.804 -4.162 -9.597 1.00 35.13 C ATOM 110 CE LYS A 7 -0.447 -4.577 -10.118 1.00 71.14 C ATOM 111 NZ LYS A 7 -0.229 -4.149 -11.510 1.00 53.43 N ATOM 0 H LYS A 7 -2.011 -2.425 -6.276 1.00 0.13 H new ATOM 0 HA LYS A 7 -3.533 -2.318 -8.680 1.00 10.42 H new ATOM 0 HB2 LYS A 7 -3.357 -4.454 -6.531 1.00 43.50 H new ATOM 0 HB3 LYS A 7 -4.094 -4.652 -8.109 1.00 43.50 H new ATOM 0 HG2 LYS A 7 -1.158 -4.118 -7.555 1.00 4.33 H new ATOM 0 HG3 LYS A 7 -1.862 -5.645 -8.052 1.00 4.33 H new ATOM 0 HD2 LYS A 7 -2.587 -4.627 -10.195 1.00 35.13 H new ATOM 0 HD3 LYS A 7 -1.924 -3.083 -9.698 1.00 35.13 H new ATOM 0 HE2 LYS A 7 0.330 -4.151 -9.483 1.00 71.14 H new ATOM 0 HE3 LYS A 7 -0.351 -5.661 -10.054 1.00 71.14 H new ATOM 0 HZ1 LYS A 7 0.714 -4.456 -11.824 1.00 53.43 H new ATOM 0 HZ2 LYS A 7 -0.953 -4.576 -12.122 1.00 53.43 H new ATOM 0 HZ3 LYS A 7 -0.293 -3.113 -11.569 1.00 53.43 H new ATOM 125 N SER A 8 -5.001 -1.794 -5.876 1.00 71.41 N ATOM 126 CA SER A 8 -6.285 -1.513 -5.296 1.00 12.11 C ATOM 127 C SER A 8 -6.788 -0.187 -5.823 1.00 23.12 C ATOM 128 O SER A 8 -7.935 -0.071 -6.225 1.00 43.32 O ATOM 129 CB SER A 8 -6.217 -1.558 -3.773 1.00 74.22 C ATOM 130 OG SER A 8 -5.763 -2.843 -3.337 1.00 13.22 O ATOM 0 H SER A 8 -4.195 -1.549 -5.301 1.00 71.41 H new ATOM 0 HA SER A 8 -7.000 -2.282 -5.587 1.00 12.11 H new ATOM 0 HB2 SER A 8 -5.543 -0.783 -3.409 1.00 74.22 H new ATOM 0 HB3 SER A 8 -7.200 -1.349 -3.351 1.00 74.22 H new ATOM 0 HG SER A 8 -4.815 -2.948 -3.561 1.00 13.22 H new ATOM 136 N LEU A 9 -5.899 0.787 -5.892 1.00 52.10 N ATOM 137 CA LEU A 9 -6.247 2.085 -6.442 1.00 22.42 C ATOM 138 C LEU A 9 -6.634 1.969 -7.899 1.00 23.32 C ATOM 139 O LEU A 9 -7.713 2.369 -8.292 1.00 50.35 O ATOM 140 CB LEU A 9 -5.108 3.109 -6.284 1.00 62.53 C ATOM 141 CG LEU A 9 -4.939 3.783 -4.912 1.00 61.15 C ATOM 142 CD1 LEU A 9 -6.210 4.480 -4.511 1.00 3.03 C ATOM 143 CD2 LEU A 9 -4.502 2.815 -3.838 1.00 73.32 C ATOM 0 H LEU A 9 -4.933 0.705 -5.575 1.00 52.10 H new ATOM 0 HA LEU A 9 -7.103 2.446 -5.872 1.00 22.42 H new ATOM 0 HB2 LEU A 9 -4.171 2.609 -6.530 1.00 62.53 H new ATOM 0 HB3 LEU A 9 -5.256 3.893 -7.027 1.00 62.53 H new ATOM 0 HG LEU A 9 -4.142 4.520 -5.014 1.00 61.15 H new ATOM 0 HD11 LEU A 9 -6.075 4.952 -3.538 1.00 3.03 H new ATOM 0 HD12 LEU A 9 -6.457 5.240 -5.252 1.00 3.03 H new ATOM 0 HD13 LEU A 9 -7.020 3.753 -4.452 1.00 3.03 H new ATOM 0 HD21 LEU A 9 -4.398 3.345 -2.891 1.00 73.32 H new ATOM 0 HD22 LEU A 9 -5.248 2.027 -3.733 1.00 73.32 H new ATOM 0 HD23 LEU A 9 -3.544 2.374 -4.114 1.00 73.32 H new ATOM 155 N ARG A 10 -5.761 1.379 -8.668 1.00 43.45 N ATOM 156 CA ARG A 10 -5.969 1.242 -10.107 1.00 14.53 C ATOM 157 C ARG A 10 -7.076 0.257 -10.470 1.00 3.13 C ATOM 158 O ARG A 10 -8.083 0.646 -11.057 1.00 12.51 O ATOM 159 CB ARG A 10 -4.678 0.877 -10.855 1.00 60.21 C ATOM 160 CG ARG A 10 -3.696 2.024 -11.091 1.00 72.15 C ATOM 161 CD ARG A 10 -3.112 2.605 -9.842 1.00 4.25 C ATOM 162 NE ARG A 10 -2.183 3.655 -10.202 1.00 31.23 N ATOM 163 CZ ARG A 10 -1.467 4.381 -9.375 1.00 54.23 C ATOM 164 NH1 ARG A 10 -1.573 4.215 -8.056 1.00 1.50 N ATOM 165 NH2 ARG A 10 -0.649 5.280 -9.861 1.00 1.21 N ATOM 0 H ARG A 10 -4.886 0.977 -8.330 1.00 43.45 H new ATOM 0 HA ARG A 10 -6.291 2.231 -10.433 1.00 14.53 H new ATOM 0 HB2 ARG A 10 -4.165 0.095 -10.295 1.00 60.21 H new ATOM 0 HB3 ARG A 10 -4.949 0.452 -11.821 1.00 60.21 H new ATOM 0 HG2 ARG A 10 -2.884 1.667 -11.725 1.00 72.15 H new ATOM 0 HG3 ARG A 10 -4.206 2.815 -11.641 1.00 72.15 H new ATOM 0 HD2 ARG A 10 -3.903 3.003 -9.206 1.00 4.25 H new ATOM 0 HD3 ARG A 10 -2.602 1.831 -9.269 1.00 4.25 H new ATOM 0 HE ARG A 10 -2.074 3.850 -11.197 1.00 31.23 H new ATOM 0 HH11 ARG A 10 -2.216 3.518 -7.680 1.00 1.50 H new ATOM 0 HH12 ARG A 10 -1.011 4.785 -7.423 1.00 1.50 H new ATOM 0 HH21 ARG A 10 -0.574 5.409 -10.870 1.00 1.21 H new ATOM 0 HH22 ARG A 10 -0.086 5.851 -9.231 1.00 1.21 H new ATOM 179 N VAL A 11 -6.914 -1.003 -10.088 1.00 52.23 N ATOM 180 CA VAL A 11 -7.847 -2.050 -10.503 1.00 60.00 C ATOM 181 C VAL A 11 -9.270 -1.789 -10.003 1.00 72.53 C ATOM 182 O VAL A 11 -10.233 -2.057 -10.717 1.00 52.13 O ATOM 183 CB VAL A 11 -7.361 -3.484 -10.113 1.00 23.53 C ATOM 184 CG1 VAL A 11 -8.352 -4.560 -10.548 1.00 75.10 C ATOM 185 CG2 VAL A 11 -5.992 -3.767 -10.722 1.00 41.24 C ATOM 0 H VAL A 11 -6.150 -1.327 -9.494 1.00 52.23 H new ATOM 0 HA VAL A 11 -7.871 -2.011 -11.592 1.00 60.00 H new ATOM 0 HB VAL A 11 -7.288 -3.515 -9.026 1.00 23.53 H new ATOM 0 HG11 VAL A 11 -7.975 -5.541 -10.257 1.00 75.10 H new ATOM 0 HG12 VAL A 11 -9.314 -4.384 -10.067 1.00 75.10 H new ATOM 0 HG13 VAL A 11 -8.475 -4.525 -11.630 1.00 75.10 H new ATOM 0 HG21 VAL A 11 -5.669 -4.769 -10.441 1.00 41.24 H new ATOM 0 HG22 VAL A 11 -6.056 -3.698 -11.808 1.00 41.24 H new ATOM 0 HG23 VAL A 11 -5.272 -3.037 -10.353 1.00 41.24 H new ATOM 195 N LEU A 12 -9.423 -1.200 -8.823 1.00 52.21 N ATOM 196 CA LEU A 12 -10.774 -0.935 -8.333 1.00 64.32 C ATOM 197 C LEU A 12 -11.371 0.279 -9.019 1.00 23.34 C ATOM 198 O LEU A 12 -12.589 0.384 -9.194 1.00 73.10 O ATOM 199 CB LEU A 12 -10.852 -0.861 -6.804 1.00 63.01 C ATOM 200 CG LEU A 12 -10.359 -2.101 -6.034 1.00 73.10 C ATOM 201 CD1 LEU A 12 -10.446 -1.871 -4.537 1.00 24.42 C ATOM 202 CD2 LEU A 12 -11.140 -3.343 -6.422 1.00 3.43 C ATOM 0 H LEU A 12 -8.664 -0.906 -8.208 1.00 52.21 H new ATOM 0 HA LEU A 12 -11.391 -1.792 -8.603 1.00 64.32 H new ATOM 0 HB2 LEU A 12 -10.271 0.000 -6.473 1.00 63.01 H new ATOM 0 HB3 LEU A 12 -11.888 -0.674 -6.523 1.00 63.01 H new ATOM 0 HG LEU A 12 -9.316 -2.263 -6.305 1.00 73.10 H new ATOM 0 HD11 LEU A 12 -10.093 -2.758 -4.011 1.00 24.42 H new ATOM 0 HD12 LEU A 12 -9.826 -1.017 -4.263 1.00 24.42 H new ATOM 0 HD13 LEU A 12 -11.481 -1.672 -4.259 1.00 24.42 H new ATOM 0 HD21 LEU A 12 -10.766 -4.199 -5.860 1.00 3.43 H new ATOM 0 HD22 LEU A 12 -12.196 -3.194 -6.196 1.00 3.43 H new ATOM 0 HD23 LEU A 12 -11.020 -3.530 -7.489 1.00 3.43 H new ATOM 214 N ARG A 13 -10.508 1.129 -9.488 1.00 72.33 N ATOM 215 CA ARG A 13 -10.911 2.294 -10.256 1.00 33.11 C ATOM 216 C ARG A 13 -11.233 1.841 -11.684 1.00 61.43 C ATOM 217 O ARG A 13 -11.798 2.587 -12.491 1.00 70.25 O ATOM 218 CB ARG A 13 -9.799 3.360 -10.245 1.00 60.31 C ATOM 219 CG ARG A 13 -10.153 4.698 -10.896 1.00 62.51 C ATOM 220 CD ARG A 13 -11.403 5.308 -10.274 1.00 2.35 C ATOM 221 NE ARG A 13 -11.303 5.422 -8.816 1.00 54.21 N ATOM 222 CZ ARG A 13 -12.313 5.730 -7.992 1.00 52.14 C ATOM 223 NH1 ARG A 13 -13.488 6.097 -8.485 1.00 64.32 N ATOM 224 NH2 ARG A 13 -12.122 5.709 -6.681 1.00 22.23 N ATOM 0 H ARG A 13 -9.500 1.044 -9.355 1.00 72.33 H new ATOM 0 HA ARG A 13 -11.796 2.749 -9.812 1.00 33.11 H new ATOM 0 HB2 ARG A 13 -9.510 3.546 -9.211 1.00 60.31 H new ATOM 0 HB3 ARG A 13 -8.925 2.951 -10.751 1.00 60.31 H new ATOM 0 HG2 ARG A 13 -9.317 5.389 -10.788 1.00 62.51 H new ATOM 0 HG3 ARG A 13 -10.311 4.553 -11.965 1.00 62.51 H new ATOM 0 HD2 ARG A 13 -11.574 6.296 -10.702 1.00 2.35 H new ATOM 0 HD3 ARG A 13 -12.268 4.696 -10.529 1.00 2.35 H new ATOM 0 HE ARG A 13 -10.390 5.253 -8.395 1.00 54.21 H new ATOM 0 HH11 ARG A 13 -13.625 6.145 -9.495 1.00 64.32 H new ATOM 0 HH12 ARG A 13 -14.255 6.331 -7.855 1.00 64.32 H new ATOM 0 HH21 ARG A 13 -11.208 5.459 -6.303 1.00 22.23 H new ATOM 0 HH22 ARG A 13 -12.889 5.943 -6.050 1.00 22.23 H new ATOM 238 N VAL A 14 -10.881 0.611 -11.981 1.00 4.54 N ATOM 239 CA VAL A 14 -11.191 0.025 -13.257 1.00 71.42 C ATOM 240 C VAL A 14 -12.485 -0.777 -13.154 1.00 71.35 C ATOM 241 O VAL A 14 -13.480 -0.453 -13.794 1.00 13.33 O ATOM 242 CB VAL A 14 -10.033 -0.887 -13.787 1.00 73.41 C ATOM 243 CG1 VAL A 14 -10.431 -1.614 -15.070 1.00 3.31 C ATOM 244 CG2 VAL A 14 -8.788 -0.057 -14.048 1.00 34.42 C ATOM 0 H VAL A 14 -10.374 -0.006 -11.346 1.00 4.54 H new ATOM 0 HA VAL A 14 -11.315 0.838 -13.973 1.00 71.42 H new ATOM 0 HB VAL A 14 -9.827 -1.632 -13.018 1.00 73.41 H new ATOM 0 HG11 VAL A 14 -9.602 -2.237 -15.407 1.00 3.31 H new ATOM 0 HG12 VAL A 14 -11.302 -2.241 -14.878 1.00 3.31 H new ATOM 0 HG13 VAL A 14 -10.673 -0.884 -15.842 1.00 3.31 H new ATOM 0 HG21 VAL A 14 -7.991 -0.703 -14.416 1.00 34.42 H new ATOM 0 HG22 VAL A 14 -9.010 0.707 -14.793 1.00 34.42 H new ATOM 0 HG23 VAL A 14 -8.469 0.422 -13.122 1.00 34.42 H new ATOM 254 N LEU A 15 -12.495 -1.763 -12.286 1.00 32.44 N ATOM 255 CA LEU A 15 -13.611 -2.683 -12.210 1.00 24.50 C ATOM 256 C LEU A 15 -14.915 -2.109 -11.654 1.00 74.11 C ATOM 257 O LEU A 15 -15.975 -2.660 -11.902 1.00 43.11 O ATOM 258 CB LEU A 15 -13.222 -4.057 -11.608 1.00 21.15 C ATOM 259 CG LEU A 15 -12.594 -4.087 -10.210 1.00 24.34 C ATOM 260 CD1 LEU A 15 -13.585 -3.664 -9.165 1.00 10.43 C ATOM 261 CD2 LEU A 15 -12.056 -5.471 -9.905 1.00 1.22 C ATOM 0 H LEU A 15 -11.744 -1.950 -11.622 1.00 32.44 H new ATOM 0 HA LEU A 15 -13.863 -2.868 -13.254 1.00 24.50 H new ATOM 0 HB2 LEU A 15 -14.120 -4.675 -11.582 1.00 21.15 H new ATOM 0 HB3 LEU A 15 -12.525 -4.536 -12.296 1.00 21.15 H new ATOM 0 HG LEU A 15 -11.766 -3.379 -10.193 1.00 24.34 H new ATOM 0 HD11 LEU A 15 -13.113 -3.694 -8.183 1.00 10.43 H new ATOM 0 HD12 LEU A 15 -13.923 -2.649 -9.374 1.00 10.43 H new ATOM 0 HD13 LEU A 15 -14.439 -4.341 -9.178 1.00 10.43 H new ATOM 0 HD21 LEU A 15 -11.613 -5.478 -8.909 1.00 1.22 H new ATOM 0 HD22 LEU A 15 -12.870 -6.195 -9.945 1.00 1.22 H new ATOM 0 HD23 LEU A 15 -11.298 -5.737 -10.641 1.00 1.22 H new ATOM 273 N ARG A 16 -14.857 -1.030 -10.916 1.00 75.11 N ATOM 274 CA ARG A 16 -16.090 -0.454 -10.408 1.00 52.51 C ATOM 275 C ARG A 16 -16.776 0.472 -11.443 1.00 43.01 C ATOM 276 O ARG A 16 -17.830 0.110 -11.986 1.00 74.53 O ATOM 277 CB ARG A 16 -15.924 0.203 -9.016 1.00 33.34 C ATOM 278 CG ARG A 16 -15.490 -0.778 -7.949 1.00 40.34 C ATOM 279 CD ARG A 16 -15.288 -0.136 -6.620 1.00 51.53 C ATOM 280 NE ARG A 16 -14.852 -1.145 -5.680 1.00 33.31 N ATOM 281 CZ ARG A 16 -14.524 -0.956 -4.429 1.00 30.34 C ATOM 282 NH1 ARG A 16 -14.594 0.249 -3.886 1.00 34.10 N ATOM 283 NH2 ARG A 16 -14.132 -1.989 -3.719 1.00 11.42 N ATOM 0 H ARG A 16 -14.001 -0.540 -10.656 1.00 75.11 H new ATOM 0 HA ARG A 16 -16.774 -1.288 -10.250 1.00 52.51 H new ATOM 0 HB2 ARG A 16 -15.190 1.006 -9.084 1.00 33.34 H new ATOM 0 HB3 ARG A 16 -16.869 0.659 -8.720 1.00 33.34 H new ATOM 0 HG2 ARG A 16 -16.240 -1.563 -7.857 1.00 40.34 H new ATOM 0 HG3 ARG A 16 -14.562 -1.258 -8.260 1.00 40.34 H new ATOM 0 HD2 ARG A 16 -14.546 0.659 -6.693 1.00 51.53 H new ATOM 0 HD3 ARG A 16 -16.215 0.324 -6.278 1.00 51.53 H new ATOM 0 HE ARG A 16 -14.795 -2.102 -6.029 1.00 33.31 H new ATOM 0 HH11 ARG A 16 -14.907 1.043 -4.445 1.00 34.10 H new ATOM 0 HH12 ARG A 16 -14.335 0.384 -2.909 1.00 34.10 H new ATOM 0 HH21 ARG A 16 -14.089 -2.914 -4.146 1.00 11.42 H new ATOM 0 HH22 ARG A 16 -13.871 -1.866 -2.741 1.00 11.42 H new ATOM 297 N PRO A 17 -16.166 1.619 -11.845 1.00 2.40 N ATOM 298 CA PRO A 17 -16.844 2.575 -12.712 1.00 21.02 C ATOM 299 C PRO A 17 -16.940 2.070 -14.143 1.00 34.53 C ATOM 300 O PRO A 17 -17.951 2.279 -14.835 1.00 34.41 O ATOM 301 CB PRO A 17 -15.958 3.841 -12.644 1.00 51.21 C ATOM 302 CG PRO A 17 -14.924 3.546 -11.607 1.00 22.22 C ATOM 303 CD PRO A 17 -14.794 2.055 -11.579 1.00 10.22 C ATOM 0 HA PRO A 17 -17.871 2.753 -12.393 1.00 21.02 H new ATOM 0 HB2 PRO A 17 -15.498 4.051 -13.609 1.00 51.21 H new ATOM 0 HB3 PRO A 17 -16.546 4.718 -12.374 1.00 51.21 H new ATOM 0 HG2 PRO A 17 -13.973 4.017 -11.856 1.00 22.22 H new ATOM 0 HG3 PRO A 17 -15.225 3.931 -10.633 1.00 22.22 H new ATOM 0 HD2 PRO A 17 -14.098 1.693 -12.336 1.00 10.22 H new ATOM 0 HD3 PRO A 17 -14.432 1.696 -10.615 1.00 10.22 H new ATOM 311 N LEU A 18 -15.939 1.314 -14.573 1.00 4.30 N ATOM 312 CA LEU A 18 -15.922 0.903 -15.924 1.00 10.12 C ATOM 313 C LEU A 18 -16.798 -0.246 -16.142 1.00 31.01 C ATOM 314 O LEU A 18 -17.230 -0.449 -17.213 1.00 10.34 O ATOM 315 CB LEU A 18 -14.569 0.586 -16.420 1.00 1.33 C ATOM 316 CG LEU A 18 -13.564 1.733 -16.400 1.00 33.41 C ATOM 317 CD1 LEU A 18 -12.253 1.264 -16.931 1.00 62.34 C ATOM 318 CD2 LEU A 18 -14.062 2.920 -17.202 1.00 61.54 C ATOM 0 H LEU A 18 -15.157 0.992 -14.003 1.00 4.30 H new ATOM 0 HA LEU A 18 -16.290 1.758 -16.491 1.00 10.12 H new ATOM 0 HB2 LEU A 18 -14.167 -0.233 -15.823 1.00 1.33 H new ATOM 0 HB3 LEU A 18 -14.655 0.222 -17.444 1.00 1.33 H new ATOM 0 HG LEU A 18 -13.440 2.060 -15.367 1.00 33.41 H new ATOM 0 HD11 LEU A 18 -11.538 2.087 -16.915 1.00 62.34 H new ATOM 0 HD12 LEU A 18 -11.881 0.448 -16.312 1.00 62.34 H new ATOM 0 HD13 LEU A 18 -12.380 0.914 -17.955 1.00 62.34 H new ATOM 0 HD21 LEU A 18 -13.322 3.719 -17.167 1.00 61.54 H new ATOM 0 HD22 LEU A 18 -14.221 2.619 -18.237 1.00 61.54 H new ATOM 0 HD23 LEU A 18 -15.001 3.276 -16.779 1.00 61.54 H new ATOM 330 N LYS A 19 -17.061 -1.011 -15.122 1.00 32.53 N ATOM 331 CA LYS A 19 -17.985 -2.118 -15.270 1.00 63.04 C ATOM 332 C LYS A 19 -19.372 -1.679 -15.130 1.00 43.00 C ATOM 333 O LYS A 19 -20.291 -2.329 -15.593 1.00 34.33 O ATOM 334 CB LYS A 19 -17.631 -3.321 -14.435 1.00 13.12 C ATOM 335 CG LYS A 19 -16.694 -4.281 -15.141 1.00 62.33 C ATOM 336 CD LYS A 19 -15.402 -3.640 -15.629 1.00 55.54 C ATOM 337 CE LYS A 19 -14.595 -4.636 -16.447 1.00 40.42 C ATOM 338 NZ LYS A 19 -13.306 -4.090 -16.920 1.00 43.44 N ATOM 0 H LYS A 19 -16.661 -0.899 -14.190 1.00 32.53 H new ATOM 0 HA LYS A 19 -17.881 -2.479 -16.293 1.00 63.04 H new ATOM 0 HB2 LYS A 19 -17.168 -2.988 -13.506 1.00 13.12 H new ATOM 0 HB3 LYS A 19 -18.545 -3.849 -14.163 1.00 13.12 H new ATOM 0 HG2 LYS A 19 -16.448 -5.098 -14.462 1.00 62.33 H new ATOM 0 HG3 LYS A 19 -17.214 -4.720 -15.993 1.00 62.33 H new ATOM 0 HD2 LYS A 19 -15.629 -2.762 -16.234 1.00 55.54 H new ATOM 0 HD3 LYS A 19 -14.814 -3.297 -14.778 1.00 55.54 H new ATOM 0 HE2 LYS A 19 -14.407 -5.524 -15.844 1.00 40.42 H new ATOM 0 HE3 LYS A 19 -15.185 -4.954 -17.307 1.00 40.42 H new ATOM 0 HZ1 LYS A 19 -12.803 -4.815 -17.470 1.00 43.44 H new ATOM 0 HZ2 LYS A 19 -13.480 -3.259 -17.520 1.00 43.44 H new ATOM 0 HZ3 LYS A 19 -12.726 -3.812 -16.103 1.00 43.44 H new ATOM 352 N THR A 20 -19.515 -0.552 -14.553 1.00 45.03 N ATOM 353 CA THR A 20 -20.769 0.085 -14.520 1.00 25.33 C ATOM 354 C THR A 20 -21.170 0.512 -15.968 1.00 45.21 C ATOM 355 O THR A 20 -22.329 0.383 -16.368 1.00 75.31 O ATOM 356 CB THR A 20 -20.743 1.277 -13.563 1.00 5.23 C ATOM 357 OG1 THR A 20 -20.387 0.816 -12.239 1.00 71.01 O ATOM 358 CG2 THR A 20 -22.093 1.905 -13.518 1.00 44.34 C ATOM 0 H THR A 20 -18.763 -0.043 -14.088 1.00 45.03 H new ATOM 0 HA THR A 20 -21.522 -0.608 -14.145 1.00 25.33 H new ATOM 0 HB THR A 20 -20.012 2.008 -13.908 1.00 5.23 H new ATOM 0 HG1 THR A 20 -19.428 0.619 -12.208 1.00 71.01 H new ATOM 0 HG21 THR A 20 -22.076 2.755 -12.836 1.00 44.34 H new ATOM 0 HG22 THR A 20 -22.369 2.246 -14.516 1.00 44.34 H new ATOM 0 HG23 THR A 20 -22.823 1.174 -13.169 1.00 44.34 H new ATOM 366 N ILE A 21 -20.200 0.976 -16.757 1.00 25.42 N ATOM 367 CA ILE A 21 -20.480 1.311 -18.157 1.00 2.12 C ATOM 368 C ILE A 21 -20.331 0.094 -19.092 1.00 55.33 C ATOM 369 O ILE A 21 -21.139 -0.110 -19.995 1.00 22.01 O ATOM 370 CB ILE A 21 -19.676 2.527 -18.677 1.00 14.43 C ATOM 371 CG1 ILE A 21 -18.181 2.317 -18.454 1.00 32.21 C ATOM 372 CG2 ILE A 21 -20.156 3.804 -17.988 1.00 52.22 C ATOM 373 CD1 ILE A 21 -17.303 3.379 -19.047 1.00 75.13 C ATOM 0 H ILE A 21 -19.235 1.126 -16.462 1.00 25.42 H new ATOM 0 HA ILE A 21 -21.527 1.612 -18.173 1.00 2.12 H new ATOM 0 HB ILE A 21 -19.844 2.628 -19.749 1.00 14.43 H new ATOM 0 HG12 ILE A 21 -17.991 2.265 -17.382 1.00 32.21 H new ATOM 0 HG13 ILE A 21 -17.897 1.353 -18.875 1.00 32.21 H new ATOM 0 HG21 ILE A 21 -19.585 4.655 -18.360 1.00 52.22 H new ATOM 0 HG22 ILE A 21 -21.214 3.956 -18.201 1.00 52.22 H new ATOM 0 HG23 ILE A 21 -20.012 3.713 -16.911 1.00 52.22 H new ATOM 0 HD11 ILE A 21 -16.259 3.146 -18.839 1.00 75.13 H new ATOM 0 HD12 ILE A 21 -17.458 3.419 -20.125 1.00 75.13 H new ATOM 0 HD13 ILE A 21 -17.554 4.345 -18.609 1.00 75.13 H new ATOM 385 N LYS A 22 -19.294 -0.693 -18.880 1.00 15.31 N ATOM 386 CA LYS A 22 -19.073 -1.964 -19.626 1.00 52.04 C ATOM 387 C LYS A 22 -20.214 -2.985 -19.476 1.00 50.51 C ATOM 388 O LYS A 22 -20.322 -3.885 -20.289 1.00 63.45 O ATOM 389 CB LYS A 22 -17.731 -2.639 -19.255 1.00 41.41 C ATOM 390 CG LYS A 22 -16.485 -2.323 -20.127 1.00 42.25 C ATOM 391 CD LYS A 22 -16.055 -0.844 -20.182 1.00 34.53 C ATOM 392 CE LYS A 22 -16.899 -0.012 -21.144 1.00 3.45 C ATOM 393 NZ LYS A 22 -16.826 -0.512 -22.549 1.00 23.10 N ATOM 0 H LYS A 22 -18.569 -0.490 -18.192 1.00 15.31 H new ATOM 0 HA LYS A 22 -19.045 -1.656 -20.671 1.00 52.04 H new ATOM 0 HB2 LYS A 22 -17.495 -2.367 -18.226 1.00 41.41 H new ATOM 0 HB3 LYS A 22 -17.885 -3.718 -19.273 1.00 41.41 H new ATOM 0 HG2 LYS A 22 -15.646 -2.911 -19.753 1.00 42.25 H new ATOM 0 HG3 LYS A 22 -16.683 -2.661 -21.144 1.00 42.25 H new ATOM 0 HD2 LYS A 22 -16.124 -0.414 -19.183 1.00 34.53 H new ATOM 0 HD3 LYS A 22 -15.009 -0.787 -20.483 1.00 34.53 H new ATOM 0 HE2 LYS A 22 -17.937 -0.021 -20.812 1.00 3.45 H new ATOM 0 HE3 LYS A 22 -16.564 1.025 -21.113 1.00 3.45 H new ATOM 0 HZ1 LYS A 22 -17.100 0.249 -23.203 1.00 23.10 H new ATOM 0 HZ2 LYS A 22 -15.854 -0.816 -22.759 1.00 23.10 H new ATOM 0 HZ3 LYS A 22 -17.473 -1.318 -22.665 1.00 23.10 H new ATOM 407 N ARG A 23 -21.069 -2.849 -18.462 1.00 22.04 N ATOM 408 CA ARG A 23 -22.175 -3.809 -18.291 1.00 24.40 C ATOM 409 C ARG A 23 -23.270 -3.623 -19.352 1.00 63.13 C ATOM 410 O ARG A 23 -24.222 -4.404 -19.417 1.00 32.52 O ATOM 411 CB ARG A 23 -22.781 -3.768 -16.879 1.00 12.21 C ATOM 412 CG ARG A 23 -23.553 -2.503 -16.540 1.00 24.43 C ATOM 413 CD ARG A 23 -24.055 -2.535 -15.104 1.00 22.22 C ATOM 414 NE ARG A 23 -24.907 -3.707 -14.829 1.00 62.33 N ATOM 415 CZ ARG A 23 -25.144 -4.215 -13.599 1.00 71.30 C ATOM 416 NH1 ARG A 23 -24.673 -3.607 -12.521 1.00 42.30 N ATOM 417 NH2 ARG A 23 -25.868 -5.312 -13.455 1.00 13.11 N ATOM 0 H ARG A 23 -21.027 -2.108 -17.762 1.00 22.04 H new ATOM 0 HA ARG A 23 -21.734 -4.796 -18.429 1.00 24.40 H new ATOM 0 HB2 ARG A 23 -23.447 -4.623 -16.762 1.00 12.21 H new ATOM 0 HB3 ARG A 23 -21.977 -3.889 -16.153 1.00 12.21 H new ATOM 0 HG2 ARG A 23 -22.913 -1.633 -16.685 1.00 24.43 H new ATOM 0 HG3 ARG A 23 -24.397 -2.395 -17.221 1.00 24.43 H new ATOM 0 HD2 ARG A 23 -23.203 -2.542 -14.425 1.00 22.22 H new ATOM 0 HD3 ARG A 23 -24.618 -1.625 -14.899 1.00 22.22 H new ATOM 0 HE ARG A 23 -25.349 -4.167 -15.624 1.00 62.33 H new ATOM 0 HH11 ARG A 23 -24.128 -2.750 -12.616 1.00 42.30 H new ATOM 0 HH12 ARG A 23 -24.855 -3.996 -11.596 1.00 42.30 H new ATOM 0 HH21 ARG A 23 -26.252 -5.781 -14.275 1.00 13.11 H new ATOM 0 HH22 ARG A 23 -26.042 -5.689 -12.524 1.00 13.11 H new ATOM 431 N LEU A 24 -23.156 -2.573 -20.149 1.00 64.31 N ATOM 432 CA LEU A 24 -24.075 -2.376 -21.252 1.00 1.42 C ATOM 433 C LEU A 24 -23.758 -3.348 -22.405 1.00 73.30 C ATOM 434 O LEU A 24 -24.620 -4.126 -22.784 1.00 21.13 O ATOM 435 CB LEU A 24 -24.174 -0.899 -21.734 1.00 35.43 C ATOM 436 CG LEU A 24 -24.946 0.105 -20.845 1.00 64.33 C ATOM 437 CD1 LEU A 24 -26.372 -0.352 -20.614 1.00 51.04 C ATOM 438 CD2 LEU A 24 -24.243 0.367 -19.525 1.00 53.45 C ATOM 0 H LEU A 24 -22.442 -1.851 -20.052 1.00 64.31 H new ATOM 0 HA LEU A 24 -25.070 -2.609 -20.872 1.00 1.42 H new ATOM 0 HB2 LEU A 24 -23.160 -0.521 -21.862 1.00 35.43 H new ATOM 0 HB3 LEU A 24 -24.640 -0.900 -22.719 1.00 35.43 H new ATOM 0 HG LEU A 24 -24.971 1.050 -21.388 1.00 64.33 H new ATOM 0 HD11 LEU A 24 -26.889 0.373 -19.986 1.00 51.04 H new ATOM 0 HD12 LEU A 24 -26.887 -0.436 -21.571 1.00 51.04 H new ATOM 0 HD13 LEU A 24 -26.367 -1.323 -20.118 1.00 51.04 H new ATOM 0 HD21 LEU A 24 -24.825 1.078 -18.938 1.00 53.45 H new ATOM 0 HD22 LEU A 24 -24.147 -0.567 -18.972 1.00 53.45 H new ATOM 0 HD23 LEU A 24 -23.252 0.779 -19.716 1.00 53.45 H new ATOM 450 N PRO A 25 -22.515 -3.341 -22.996 1.00 54.25 N ATOM 451 CA PRO A 25 -22.159 -4.311 -24.038 1.00 20.44 C ATOM 452 C PRO A 25 -21.859 -5.689 -23.481 1.00 11.14 C ATOM 453 O PRO A 25 -21.821 -6.688 -24.210 1.00 34.03 O ATOM 454 CB PRO A 25 -20.920 -3.713 -24.698 1.00 73.23 C ATOM 455 CG PRO A 25 -20.289 -2.899 -23.626 1.00 64.01 C ATOM 456 CD PRO A 25 -21.422 -2.361 -22.790 1.00 30.23 C ATOM 0 HA PRO A 25 -22.985 -4.466 -24.732 1.00 20.44 H new ATOM 0 HB2 PRO A 25 -20.245 -4.491 -25.056 1.00 73.23 H new ATOM 0 HB3 PRO A 25 -21.185 -3.100 -25.559 1.00 73.23 H new ATOM 0 HG2 PRO A 25 -19.613 -3.505 -23.023 1.00 64.01 H new ATOM 0 HG3 PRO A 25 -19.697 -2.087 -24.050 1.00 64.01 H new ATOM 0 HD2 PRO A 25 -21.143 -2.289 -21.739 1.00 30.23 H new ATOM 0 HD3 PRO A 25 -21.716 -1.362 -23.111 1.00 30.23 H new ATOM 464 N LYS A 26 -21.662 -5.734 -22.219 1.00 5.25 N ATOM 465 CA LYS A 26 -21.323 -6.963 -21.528 1.00 54.45 C ATOM 466 C LYS A 26 -22.302 -7.296 -20.423 1.00 54.14 C ATOM 467 O LYS A 26 -22.108 -6.938 -19.251 1.00 73.42 O ATOM 468 CB LYS A 26 -19.874 -6.983 -21.005 1.00 1.30 C ATOM 469 CG LYS A 26 -18.791 -6.970 -22.090 1.00 54.22 C ATOM 470 CD LYS A 26 -18.909 -8.159 -23.060 1.00 24.21 C ATOM 471 CE LYS A 26 -18.839 -9.508 -22.342 1.00 44.42 C ATOM 472 NZ LYS A 26 -18.937 -10.644 -23.287 1.00 0.50 N ATOM 0 H LYS A 26 -21.727 -4.919 -21.609 1.00 5.25 H new ATOM 0 HA LYS A 26 -21.399 -7.745 -22.283 1.00 54.45 H new ATOM 0 HB2 LYS A 26 -19.726 -6.120 -20.356 1.00 1.30 H new ATOM 0 HB3 LYS A 26 -19.739 -7.872 -20.389 1.00 1.30 H new ATOM 0 HG2 LYS A 26 -18.857 -6.039 -22.653 1.00 54.22 H new ATOM 0 HG3 LYS A 26 -17.809 -6.988 -21.618 1.00 54.22 H new ATOM 0 HD2 LYS A 26 -19.851 -8.089 -23.604 1.00 24.21 H new ATOM 0 HD3 LYS A 26 -18.110 -8.102 -23.799 1.00 24.21 H new ATOM 0 HE2 LYS A 26 -17.902 -9.576 -21.789 1.00 44.42 H new ATOM 0 HE3 LYS A 26 -19.646 -9.573 -21.612 1.00 44.42 H new ATOM 0 HZ1 LYS A 26 -18.885 -11.539 -22.760 1.00 0.50 H new ATOM 0 HZ2 LYS A 26 -19.842 -10.594 -23.797 1.00 0.50 H new ATOM 0 HZ3 LYS A 26 -18.153 -10.598 -23.968 1.00 0.50 H new