USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 234 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 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot -33:sc= 0.274 USER MOD Single : A 18 ASN : amide:sc= -0.0507 K(o=-0.051,f=-1.3) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 7 -7.976 -16.018 3.908 1.00 74.15 N ATOM 124 CA TRP A 7 -8.321 -14.873 4.743 1.00 74.45 C ATOM 125 C TRP A 7 -7.201 -14.560 5.727 1.00 12.54 C ATOM 126 O TRP A 7 -6.850 -13.399 5.934 1.00 13.33 O ATOM 127 CB TRP A 7 -9.623 -15.142 5.500 1.00 41.33 C ATOM 128 CG TRP A 7 -10.827 -15.199 4.610 1.00 40.05 C ATOM 129 CD1 TRP A 7 -11.743 -16.209 4.534 1.00 21.10 C ATOM 130 CD2 TRP A 7 -11.245 -14.204 3.668 1.00 21.10 C ATOM 131 NE1 TRP A 7 -12.705 -15.902 3.602 1.00 61.03 N ATOM 132 CE2 TRP A 7 -12.422 -14.678 3.058 1.00 52.45 C ATOM 133 CE3 TRP A 7 -10.740 -12.960 3.283 1.00 73.03 C ATOM 134 CZ2 TRP A 7 -13.100 -13.949 2.083 1.00 73.42 C ATOM 135 CZ3 TRP A 7 -11.413 -12.238 2.316 1.00 64.32 C ATOM 136 CH2 TRP A 7 -12.583 -12.733 1.725 1.00 33.43 C ATOM 0 HA TRP A 7 -8.459 -14.009 4.093 1.00 74.45 H new ATOM 0 HB2 TRP A 7 -9.533 -16.085 6.039 1.00 41.33 H new ATOM 0 HB3 TRP A 7 -9.769 -14.361 6.247 1.00 41.33 H new ATOM 0 HD1 TRP A 7 -11.715 -17.116 5.120 1.00 21.10 H new ATOM 0 HE1 TRP A 7 -13.501 -16.491 3.356 1.00 61.03 H new ATOM 0 HE3 TRP A 7 -9.839 -12.569 3.733 1.00 73.03 H new ATOM 0 HZ2 TRP A 7 -14.001 -14.330 1.626 1.00 73.42 H new ATOM 0 HZ3 TRP A 7 -11.031 -11.275 2.010 1.00 64.32 H new ATOM 0 HH2 TRP A 7 -13.087 -12.144 0.973 1.00 33.43 H new ATOM 147 N ALA A 8 -6.641 -15.604 6.332 1.00 52.25 N ATOM 148 CA ALA A 8 -5.558 -15.439 7.293 1.00 32.14 C ATOM 149 C ALA A 8 -4.347 -14.775 6.647 1.00 12.42 C ATOM 150 O ALA A 8 -3.691 -13.931 7.258 1.00 72.11 O ATOM 151 CB ALA A 8 -5.171 -16.785 7.887 1.00 20.32 C ATOM 0 H ALA A 8 -6.920 -16.572 6.173 1.00 52.25 H new ATOM 0 HA ALA A 8 -5.911 -14.789 8.094 1.00 32.14 H new ATOM 0 HB1 ALA A 8 -4.361 -16.647 8.603 1.00 20.32 H new ATOM 0 HB2 ALA A 8 -6.033 -17.221 8.393 1.00 20.32 H new ATOM 0 HB3 ALA A 8 -4.842 -17.453 7.091 1.00 20.32 H new ATOM 157 N SER A 9 -4.055 -15.162 5.409 1.00 12.42 N ATOM 158 CA SER A 9 -2.919 -14.606 4.683 1.00 32.41 C ATOM 159 C SER A 9 -3.169 -13.146 4.319 1.00 72.43 C ATOM 160 O SER A 9 -2.232 -12.357 4.193 1.00 10.01 O ATOM 161 CB SER A 9 -2.650 -15.421 3.415 1.00 15.21 C ATOM 162 OG SER A 9 -3.702 -15.267 2.478 1.00 44.23 O ATOM 0 H SER A 9 -4.589 -15.858 4.888 1.00 12.42 H new ATOM 0 HA SER A 9 -2.044 -14.656 5.332 1.00 32.41 H new ATOM 0 HB2 SER A 9 -1.709 -15.102 2.966 1.00 15.21 H new ATOM 0 HB3 SER A 9 -2.539 -16.474 3.672 1.00 15.21 H new ATOM 0 HG SER A 9 -3.506 -15.796 1.676 1.00 44.23 H new ATOM 168 N LEU A 10 -4.439 -12.794 4.150 1.00 10.44 N ATOM 169 CA LEU A 10 -4.813 -11.428 3.801 1.00 55.33 C ATOM 170 C LEU A 10 -4.241 -10.432 4.805 1.00 60.20 C ATOM 171 O LEU A 10 -3.959 -9.283 4.463 1.00 73.53 O ATOM 172 CB LEU A 10 -6.336 -11.294 3.744 1.00 11.22 C ATOM 173 CG LEU A 10 -6.876 -10.093 2.966 1.00 33.35 C ATOM 174 CD1 LEU A 10 -8.330 -10.319 2.580 1.00 42.31 C ATOM 175 CD2 LEU A 10 -6.731 -8.818 3.783 1.00 21.25 C ATOM 0 H LEU A 10 -5.226 -13.435 4.249 1.00 10.44 H new ATOM 0 HA LEU A 10 -4.397 -11.204 2.819 1.00 55.33 H new ATOM 0 HB2 LEU A 10 -6.744 -12.202 3.300 1.00 11.22 H new ATOM 0 HB3 LEU A 10 -6.714 -11.240 4.765 1.00 11.22 H new ATOM 0 HG LEU A 10 -6.291 -9.983 2.053 1.00 33.35 H new ATOM 0 HD11 LEU A 10 -8.698 -9.455 2.027 1.00 42.31 H new ATOM 0 HD12 LEU A 10 -8.406 -11.209 1.955 1.00 42.31 H new ATOM 0 HD13 LEU A 10 -8.929 -10.455 3.481 1.00 42.31 H new ATOM 0 HD21 LEU A 10 -7.121 -7.974 3.213 1.00 21.25 H new ATOM 0 HD22 LEU A 10 -7.290 -8.917 4.713 1.00 21.25 H new ATOM 0 HD23 LEU A 10 -5.678 -8.648 4.009 1.00 21.25 H new ATOM 187 N TRP A 11 -4.070 -10.881 6.042 1.00 11.52 N ATOM 188 CA TRP A 11 -3.528 -10.029 7.096 1.00 33.54 C ATOM 189 C TRP A 11 -2.028 -9.828 6.916 1.00 34.13 C ATOM 190 O TRP A 11 -1.489 -8.776 7.255 1.00 51.12 O ATOM 191 CB TRP A 11 -3.813 -10.639 8.469 1.00 32.43 C ATOM 192 CG TRP A 11 -5.167 -11.274 8.569 1.00 62.00 C ATOM 193 CD1 TRP A 11 -5.482 -12.439 9.208 1.00 1.54 C ATOM 194 CD2 TRP A 11 -6.388 -10.779 8.009 1.00 13.12 C ATOM 195 NE1 TRP A 11 -6.825 -12.698 9.080 1.00 64.22 N ATOM 196 CE2 TRP A 11 -7.404 -11.695 8.349 1.00 1.44 C ATOM 197 CE3 TRP A 11 -6.724 -9.651 7.255 1.00 11.20 C ATOM 198 CZ2 TRP A 11 -8.729 -11.515 7.960 1.00 4.10 C ATOM 199 CZ3 TRP A 11 -8.039 -9.475 6.869 1.00 22.02 C ATOM 200 CH2 TRP A 11 -9.029 -10.402 7.223 1.00 25.11 C ATOM 0 H TRP A 11 -4.298 -11.829 6.341 1.00 11.52 H new ATOM 0 HA TRP A 11 -4.016 -9.056 7.030 1.00 33.54 H new ATOM 0 HB2 TRP A 11 -3.052 -11.387 8.691 1.00 32.43 H new ATOM 0 HB3 TRP A 11 -3.727 -9.862 9.228 1.00 32.43 H new ATOM 0 HD1 TRP A 11 -4.778 -13.065 9.737 1.00 1.54 H new ATOM 0 HE1 TRP A 11 -7.312 -13.506 9.467 1.00 64.22 H new ATOM 0 HE3 TRP A 11 -5.969 -8.930 6.979 1.00 11.20 H new ATOM 0 HZ2 TRP A 11 -9.493 -12.229 8.231 1.00 4.10 H new ATOM 0 HZ3 TRP A 11 -8.309 -8.608 6.284 1.00 22.02 H new ATOM 0 HH2 TRP A 11 -10.048 -10.234 6.908 1.00 25.11 H new ATOM 211 N ASN A 12 -1.359 -10.845 6.382 1.00 3.13 N ATOM 212 CA ASN A 12 0.081 -10.779 6.158 1.00 1.24 C ATOM 213 C ASN A 12 0.393 -10.130 4.813 1.00 23.31 C ATOM 214 O ASN A 12 1.480 -9.588 4.612 1.00 60.12 O ATOM 215 CB ASN A 12 0.692 -12.181 6.215 1.00 2.40 C ATOM 216 CG ASN A 12 0.855 -12.683 7.636 1.00 31.31 C ATOM 217 OD1 ASN A 12 1.949 -12.642 8.200 1.00 70.24 O ATOM 218 ND2 ASN A 12 -0.237 -13.162 8.223 1.00 4.01 N ATOM 0 H ASN A 12 -1.791 -11.724 6.097 1.00 3.13 H new ATOM 0 HA ASN A 12 0.519 -10.167 6.947 1.00 1.24 H new ATOM 0 HB2 ASN A 12 0.060 -12.873 5.658 1.00 2.40 H new ATOM 0 HB3 ASN A 12 1.664 -12.171 5.722 1.00 2.40 H new ATOM 0 HD21 ASN A 12 -0.189 -13.515 9.179 1.00 4.01 H new ATOM 0 HD22 ASN A 12 -1.123 -13.177 7.718 1.00 4.01 H new ATOM 225 N TRP A 13 -0.567 -10.189 3.898 1.00 63.54 N ATOM 226 CA TRP A 13 -0.394 -9.607 2.572 1.00 74.25 C ATOM 227 C TRP A 13 -0.742 -8.122 2.580 1.00 71.24 C ATOM 228 O TRP A 13 0.080 -7.280 2.218 1.00 4.34 O ATOM 229 CB TRP A 13 -1.267 -10.341 1.552 1.00 1.21 C ATOM 230 CG TRP A 13 -1.309 -9.669 0.213 1.00 75.25 C ATOM 231 CD1 TRP A 13 -0.246 -9.382 -0.593 1.00 64.33 C ATOM 232 CD2 TRP A 13 -2.475 -9.199 -0.474 1.00 32.23 C ATOM 233 NE1 TRP A 13 -0.680 -8.762 -1.741 1.00 31.15 N ATOM 234 CE2 TRP A 13 -2.044 -8.639 -1.692 1.00 5.34 C ATOM 235 CE3 TRP A 13 -3.841 -9.199 -0.180 1.00 35.34 C ATOM 236 CZ2 TRP A 13 -2.930 -8.084 -2.611 1.00 44.31 C ATOM 237 CZ3 TRP A 13 -4.720 -8.648 -1.093 1.00 23.44 C ATOM 238 CH2 TRP A 13 -4.261 -8.097 -2.297 1.00 71.11 C ATOM 0 H TRP A 13 -1.473 -10.633 4.049 1.00 63.54 H new ATOM 0 HA TRP A 13 0.653 -9.715 2.289 1.00 74.25 H new ATOM 0 HB2 TRP A 13 -0.893 -11.357 1.429 1.00 1.21 H new ATOM 0 HB3 TRP A 13 -2.281 -10.420 1.943 1.00 1.21 H new ATOM 0 HD1 TRP A 13 0.785 -9.609 -0.363 1.00 64.33 H new ATOM 0 HE1 TRP A 13 -0.083 -8.445 -2.505 1.00 31.15 H new ATOM 0 HE3 TRP A 13 -4.204 -9.622 0.745 1.00 35.34 H new ATOM 0 HZ2 TRP A 13 -2.579 -7.658 -3.539 1.00 44.31 H new ATOM 0 HZ3 TRP A 13 -5.778 -8.642 -0.875 1.00 23.44 H new ATOM 0 HH2 TRP A 13 -4.973 -7.674 -2.991 1.00 71.11 H new ATOM 249 N PHE A 14 -1.965 -7.807 2.995 1.00 4.12 N ATOM 250 CA PHE A 14 -2.420 -6.423 3.049 1.00 52.10 C ATOM 251 C PHE A 14 -1.517 -5.588 3.953 1.00 42.31 C ATOM 252 O PHE A 14 -1.396 -4.376 3.778 1.00 63.05 O ATOM 253 CB PHE A 14 -3.864 -6.358 3.553 1.00 24.32 C ATOM 254 CG PHE A 14 -4.413 -4.962 3.624 1.00 4.51 C ATOM 255 CD1 PHE A 14 -4.738 -4.272 2.467 1.00 4.14 C ATOM 256 CD2 PHE A 14 -4.602 -4.339 4.848 1.00 62.11 C ATOM 257 CE1 PHE A 14 -5.242 -2.986 2.531 1.00 51.42 C ATOM 258 CE2 PHE A 14 -5.106 -3.054 4.916 1.00 33.02 C ATOM 259 CZ PHE A 14 -5.427 -2.377 3.757 1.00 43.34 C ATOM 0 H PHE A 14 -2.658 -8.491 3.298 1.00 4.12 H new ATOM 0 HA PHE A 14 -2.375 -6.013 2.040 1.00 52.10 H new ATOM 0 HB2 PHE A 14 -4.497 -6.955 2.896 1.00 24.32 H new ATOM 0 HB3 PHE A 14 -3.915 -6.811 4.543 1.00 24.32 H new ATOM 0 HD1 PHE A 14 -4.596 -4.743 1.506 1.00 4.14 H new ATOM 0 HD2 PHE A 14 -4.353 -4.864 5.758 1.00 62.11 H new ATOM 0 HE1 PHE A 14 -5.491 -2.458 1.623 1.00 51.42 H new ATOM 0 HE2 PHE A 14 -5.249 -2.580 5.876 1.00 33.02 H new ATOM 0 HZ PHE A 14 -5.822 -1.373 3.808 1.00 43.34 H new ATOM 269 N ASP A 15 -0.886 -6.246 4.919 1.00 71.11 N ATOM 270 CA ASP A 15 0.007 -5.566 5.851 1.00 53.14 C ATOM 271 C ASP A 15 1.128 -4.850 5.104 1.00 12.32 C ATOM 272 O ASP A 15 1.672 -3.856 5.587 1.00 71.32 O ATOM 273 CB ASP A 15 0.597 -6.566 6.846 1.00 24.10 C ATOM 274 CG ASP A 15 1.755 -5.984 7.632 1.00 50.21 C ATOM 275 OD1 ASP A 15 1.581 -4.904 8.234 1.00 61.03 O ATOM 276 OD2 ASP A 15 2.837 -6.609 7.645 1.00 41.34 O ATOM 0 H ASP A 15 -0.976 -7.250 5.078 1.00 71.11 H new ATOM 0 HA ASP A 15 -0.574 -4.823 6.397 1.00 53.14 H new ATOM 0 HB2 ASP A 15 -0.182 -6.889 7.537 1.00 24.10 H new ATOM 0 HB3 ASP A 15 0.935 -7.452 6.309 1.00 24.10 H new ATOM 281 N ILE A 16 1.468 -5.362 3.926 1.00 2.05 N ATOM 282 CA ILE A 16 2.524 -4.771 3.113 1.00 32.13 C ATOM 283 C ILE A 16 1.984 -3.636 2.251 1.00 45.34 C ATOM 284 O ILE A 16 2.711 -2.704 1.902 1.00 33.42 O ATOM 285 CB ILE A 16 3.188 -5.821 2.204 1.00 60.35 C ATOM 286 CG1 ILE A 16 3.656 -7.021 3.029 1.00 71.12 C ATOM 287 CG2 ILE A 16 4.355 -5.204 1.447 1.00 64.01 C ATOM 288 CD1 ILE A 16 4.153 -8.176 2.188 1.00 34.43 C ATOM 0 H ILE A 16 1.028 -6.184 3.513 1.00 2.05 H new ATOM 0 HA ILE A 16 3.270 -4.376 3.803 1.00 32.13 H new ATOM 0 HB ILE A 16 2.452 -6.169 1.479 1.00 60.35 H new ATOM 0 HG12 ILE A 16 4.453 -6.701 3.700 1.00 71.12 H new ATOM 0 HG13 ILE A 16 2.832 -7.365 3.654 1.00 71.12 H new ATOM 0 HG21 ILE A 16 4.814 -5.959 0.809 1.00 64.01 H new ATOM 0 HG22 ILE A 16 3.995 -4.379 0.832 1.00 64.01 H new ATOM 0 HG23 ILE A 16 5.093 -4.832 2.157 1.00 64.01 H new ATOM 0 HD11 ILE A 16 4.468 -8.991 2.839 1.00 34.43 H new ATOM 0 HD12 ILE A 16 3.352 -8.522 1.535 1.00 34.43 H new ATOM 0 HD13 ILE A 16 4.998 -7.848 1.582 1.00 34.43 H new ATOM 300 N THR A 17 0.702 -3.718 1.910 1.00 41.13 N ATOM 301 CA THR A 17 0.063 -2.697 1.088 1.00 53.15 C ATOM 302 C THR A 17 -0.445 -1.541 1.943 1.00 20.54 C ATOM 303 O THR A 17 -0.733 -0.460 1.433 1.00 73.02 O ATOM 304 CB THR A 17 -1.114 -3.279 0.282 1.00 20.21 C ATOM 305 OG1 THR A 17 -2.224 -3.533 1.150 1.00 23.44 O ATOM 306 CG2 THR A 17 -0.706 -4.567 -0.417 1.00 63.24 C ATOM 0 H THR A 17 0.085 -4.481 2.190 1.00 41.13 H new ATOM 0 HA THR A 17 0.821 -2.329 0.396 1.00 53.15 H new ATOM 0 HB THR A 17 -1.404 -2.549 -0.474 1.00 20.21 H new ATOM 0 HG1 THR A 17 -1.894 -3.801 2.033 1.00 23.44 H new ATOM 0 HG21 THR A 17 -1.553 -4.960 -0.980 1.00 63.24 H new ATOM 0 HG22 THR A 17 0.120 -4.365 -1.099 1.00 63.24 H new ATOM 0 HG23 THR A 17 -0.393 -5.301 0.326 1.00 63.24 H new ATOM 314 N ASN A 18 -0.550 -1.777 3.246 1.00 13.04 N ATOM 315 CA ASN A 18 -1.023 -0.755 4.173 1.00 2.04 C ATOM 316 C ASN A 18 -0.255 0.549 3.982 1.00 62.11 C ATOM 317 O ASN A 18 -0.847 1.601 3.737 1.00 22.32 O ATOM 318 CB ASN A 18 -0.878 -1.239 5.618 1.00 65.34 C ATOM 319 CG ASN A 18 -1.761 -0.467 6.577 1.00 74.04 C ATOM 320 OD1 ASN A 18 -1.713 0.761 6.632 1.00 53.50 O ATOM 321 ND2 ASN A 18 -2.576 -1.187 7.340 1.00 62.03 N ATOM 0 H ASN A 18 -0.314 -2.667 3.685 1.00 13.04 H new ATOM 0 HA ASN A 18 -2.077 -0.570 3.964 1.00 2.04 H new ATOM 0 HB2 ASN A 18 -1.129 -2.298 5.670 1.00 65.34 H new ATOM 0 HB3 ASN A 18 0.162 -1.142 5.928 1.00 65.34 H new ATOM 0 HD21 ASN A 18 -3.195 -0.723 8.005 1.00 62.03 H new ATOM 0 HD22 ASN A 18 -2.583 -2.204 7.261 1.00 62.03 H new ATOM 328 N TRP A 19 1.066 0.473 4.095 1.00 63.10 N ATOM 329 CA TRP A 19 1.916 1.647 3.933 1.00 34.12 C ATOM 330 C TRP A 19 2.165 1.940 2.458 1.00 42.31 C ATOM 331 O TRP A 19 2.328 3.096 2.064 1.00 54.13 O ATOM 332 CB TRP A 19 3.248 1.441 4.658 1.00 44.54 C ATOM 333 CG TRP A 19 4.200 0.556 3.910 1.00 75.21 C ATOM 334 CD1 TRP A 19 4.009 -0.754 3.575 1.00 53.33 C ATOM 335 CD2 TRP A 19 5.491 0.916 3.409 1.00 3.42 C ATOM 336 NE1 TRP A 19 5.104 -1.229 2.894 1.00 35.24 N ATOM 337 CE2 TRP A 19 6.027 -0.224 2.779 1.00 10.10 C ATOM 338 CE3 TRP A 19 6.246 2.092 3.429 1.00 1.24 C ATOM 339 CZ2 TRP A 19 7.282 -0.222 2.178 1.00 45.55 C ATOM 340 CZ3 TRP A 19 7.492 2.093 2.831 1.00 23.05 C ATOM 341 CH2 TRP A 19 8.000 0.944 2.212 1.00 23.32 C ATOM 0 H TRP A 19 1.572 -0.389 4.298 1.00 63.10 H new ATOM 0 HA TRP A 19 1.400 2.502 4.371 1.00 34.12 H new ATOM 0 HB2 TRP A 19 3.718 2.411 4.823 1.00 44.54 H new ATOM 0 HB3 TRP A 19 3.056 1.009 5.640 1.00 44.54 H new ATOM 0 HD1 TRP A 19 3.127 -1.332 3.811 1.00 53.33 H new ATOM 0 HE1 TRP A 19 5.212 -2.177 2.533 1.00 35.24 H new ATOM 0 HE3 TRP A 19 5.863 2.984 3.903 1.00 1.24 H new ATOM 0 HZ2 TRP A 19 7.676 -1.108 1.702 1.00 45.55 H new ATOM 0 HZ3 TRP A 19 8.084 2.996 2.841 1.00 23.05 H new ATOM 0 HH2 TRP A 19 8.977 0.978 1.753 1.00 23.32 H new ATOM 352 N LEU A 20 2.194 0.889 1.647 1.00 11.22 N ATOM 353 CA LEU A 20 2.424 1.035 0.214 1.00 74.04 C ATOM 354 C LEU A 20 1.339 1.896 -0.427 1.00 3.01 C ATOM 355 O LEU A 20 1.535 2.457 -1.504 1.00 64.05 O ATOM 356 CB LEU A 20 2.462 -0.339 -0.459 1.00 11.44 C ATOM 357 CG LEU A 20 3.723 -0.657 -1.262 1.00 44.03 C ATOM 358 CD1 LEU A 20 3.577 -1.991 -1.979 1.00 64.13 C ATOM 359 CD2 LEU A 20 4.016 0.456 -2.258 1.00 43.25 C ATOM 0 H LEU A 20 2.061 -0.074 1.957 1.00 11.22 H new ATOM 0 HA LEU A 20 3.385 1.529 0.074 1.00 74.04 H new ATOM 0 HB2 LEU A 20 2.343 -1.102 0.310 1.00 11.44 H new ATOM 0 HB3 LEU A 20 1.602 -0.420 -1.124 1.00 11.44 H new ATOM 0 HG LEU A 20 4.562 -0.729 -0.570 1.00 44.03 H new ATOM 0 HD11 LEU A 20 4.484 -2.201 -2.546 1.00 64.13 H new ATOM 0 HD12 LEU A 20 3.415 -2.782 -1.247 1.00 64.13 H new ATOM 0 HD13 LEU A 20 2.726 -1.947 -2.659 1.00 64.13 H new ATOM 0 HD21 LEU A 20 4.917 0.213 -2.821 1.00 43.25 H new ATOM 0 HD22 LEU A 20 3.176 0.560 -2.945 1.00 43.25 H new ATOM 0 HD23 LEU A 20 4.165 1.394 -1.722 1.00 43.25 H new ATOM 371 N TRP A 21 0.199 1.999 0.246 1.00 75.31 N ATOM 372 CA TRP A 21 -0.915 2.794 -0.256 1.00 50.34 C ATOM 373 C TRP A 21 -0.512 4.256 -0.417 1.00 12.41 C ATOM 374 O TRP A 21 -0.868 4.904 -1.402 1.00 73.41 O ATOM 375 CB TRP A 21 -2.114 2.684 0.687 1.00 23.43 C ATOM 376 CG TRP A 21 -3.336 3.391 0.182 1.00 25.22 C ATOM 377 CD1 TRP A 21 -4.421 2.823 -0.420 1.00 44.13 C ATOM 378 CD2 TRP A 21 -3.593 4.798 0.234 1.00 43.11 C ATOM 379 NE1 TRP A 21 -5.339 3.792 -0.746 1.00 4.13 N ATOM 380 CE2 TRP A 21 -4.855 5.013 -0.355 1.00 22.42 C ATOM 381 CE3 TRP A 21 -2.882 5.898 0.721 1.00 2.14 C ATOM 382 CZ2 TRP A 21 -5.417 6.281 -0.469 1.00 63.11 C ATOM 383 CZ3 TRP A 21 -3.442 7.156 0.607 1.00 2.45 C ATOM 384 CH2 TRP A 21 -4.699 7.341 0.017 1.00 31.55 C ATOM 0 H TRP A 21 0.022 1.542 1.141 1.00 75.31 H new ATOM 0 HA TRP A 21 -1.195 2.404 -1.234 1.00 50.34 H new ATOM 0 HB2 TRP A 21 -2.350 1.631 0.841 1.00 23.43 H new ATOM 0 HB3 TRP A 21 -1.841 3.095 1.659 1.00 23.43 H new ATOM 0 HD1 TRP A 21 -4.541 1.767 -0.612 1.00 44.13 H new ATOM 0 HE1 TRP A 21 -6.235 3.629 -1.205 1.00 4.13 H new ATOM 0 HE3 TRP A 21 -1.912 5.767 1.178 1.00 2.14 H new ATOM 0 HZ2 TRP A 21 -6.386 6.424 -0.925 1.00 63.11 H new ATOM 0 HZ3 TRP A 21 -2.900 8.013 0.980 1.00 2.45 H new ATOM 0 HH2 TRP A 21 -5.109 8.337 -0.056 1.00 31.55 H new ATOM 395 N TYR A 22 0.232 4.770 0.556 1.00 4.10 N ATOM 396 CA TYR A 22 0.681 6.156 0.523 1.00 5.44 C ATOM 397 C TYR A 22 1.683 6.378 -0.607 1.00 32.02 C ATOM 398 O TYR A 22 1.668 7.417 -1.268 1.00 4.24 O ATOM 399 CB TYR A 22 1.314 6.541 1.861 1.00 10.33 C ATOM 400 CG TYR A 22 0.777 7.832 2.436 1.00 12.34 C ATOM 401 CD1 TYR A 22 0.525 8.928 1.620 1.00 12.33 C ATOM 402 CD2 TYR A 22 0.519 7.956 3.796 1.00 12.24 C ATOM 403 CE1 TYR A 22 0.034 10.110 2.141 1.00 65.51 C ATOM 404 CE2 TYR A 22 0.027 9.133 4.325 1.00 15.53 C ATOM 405 CZ TYR A 22 -0.213 10.207 3.495 1.00 41.40 C ATOM 406 OH TYR A 22 -0.703 11.382 4.017 1.00 12.33 O ATOM 0 H TYR A 22 0.537 4.247 1.377 1.00 4.10 H new ATOM 0 HA TYR A 22 -0.189 6.788 0.344 1.00 5.44 H new ATOM 0 HB2 TYR A 22 1.147 5.737 2.577 1.00 10.33 H new ATOM 0 HB3 TYR A 22 2.392 6.632 1.730 1.00 10.33 H new ATOM 0 HD1 TYR A 22 0.716 8.855 0.560 1.00 12.33 H new ATOM 0 HD2 TYR A 22 0.706 7.118 4.450 1.00 12.24 H new ATOM 0 HE1 TYR A 22 -0.155 10.953 1.492 1.00 65.51 H new ATOM 0 HE2 TYR A 22 -0.169 9.212 5.384 1.00 15.53 H new ATOM 0 HH TYR A 22 -0.823 11.285 4.985 1.00 12.33 H new ATOM 416 N ILE A 23 2.548 5.394 -0.823 1.00 70.45 N ATOM 417 CA ILE A 23 3.555 5.479 -1.874 1.00 32.40 C ATOM 418 C ILE A 23 2.923 5.848 -3.212 1.00 62.55 C ATOM 419 O ILE A 23 3.346 6.798 -3.871 1.00 65.13 O ATOM 420 CB ILE A 23 4.320 4.152 -2.030 1.00 2.20 C ATOM 421 CG1 ILE A 23 5.405 4.034 -0.956 1.00 40.45 C ATOM 422 CG2 ILE A 23 4.931 4.053 -3.420 1.00 34.53 C ATOM 423 CD1 ILE A 23 4.855 3.919 0.448 1.00 71.13 C ATOM 0 H ILE A 23 2.572 4.528 -0.284 1.00 70.45 H new ATOM 0 HA ILE A 23 4.255 6.260 -1.577 1.00 32.40 H new ATOM 0 HB ILE A 23 3.618 3.328 -1.903 1.00 2.20 H new ATOM 0 HG12 ILE A 23 6.022 3.161 -1.169 1.00 40.45 H new ATOM 0 HG13 ILE A 23 6.057 4.906 -1.012 1.00 40.45 H new ATOM 0 HG21 ILE A 23 5.468 3.109 -3.515 1.00 34.53 H new ATOM 0 HG22 ILE A 23 4.140 4.097 -4.169 1.00 34.53 H new ATOM 0 HG23 ILE A 23 5.623 4.881 -3.573 1.00 34.53 H new ATOM 0 HD11 ILE A 23 5.680 3.839 1.156 1.00 71.13 H new ATOM 0 HD12 ILE A 23 4.262 4.804 0.680 1.00 71.13 H new ATOM 0 HD13 ILE A 23 4.227 3.031 0.521 1.00 71.13 H new ATOM 435 N LYS A 24 1.905 5.092 -3.608 1.00 31.53 N ATOM 436 CA LYS A 24 1.210 5.339 -4.866 1.00 24.13 C ATOM 437 C LYS A 24 0.743 6.789 -4.954 1.00 31.04 C ATOM 438 O LYS A 24 0.685 7.368 -6.038 1.00 1.11 O ATOM 439 CB LYS A 24 0.012 4.397 -5.005 1.00 0.05 C ATOM 440 CG LYS A 24 0.181 3.355 -6.096 1.00 50.41 C ATOM 441 CD LYS A 24 1.301 2.382 -5.769 1.00 74.51 C ATOM 442 CE LYS A 24 0.779 1.163 -5.023 1.00 5.43 C ATOM 443 NZ LYS A 24 0.281 0.114 -5.954 1.00 62.00 N ATOM 0 H LYS A 24 1.542 4.302 -3.075 1.00 31.53 H new ATOM 0 HA LYS A 24 1.909 5.150 -5.681 1.00 24.13 H new ATOM 0 HB2 LYS A 24 -0.154 3.891 -4.054 1.00 0.05 H new ATOM 0 HB3 LYS A 24 -0.881 4.987 -5.213 1.00 0.05 H new ATOM 0 HG2 LYS A 24 -0.752 2.807 -6.225 1.00 50.41 H new ATOM 0 HG3 LYS A 24 0.393 3.850 -7.044 1.00 50.41 H new ATOM 0 HD2 LYS A 24 1.790 2.065 -6.690 1.00 74.51 H new ATOM 0 HD3 LYS A 24 2.056 2.884 -5.164 1.00 74.51 H new ATOM 0 HE2 LYS A 24 1.574 0.750 -4.402 1.00 5.43 H new ATOM 0 HE3 LYS A 24 -0.025 1.465 -4.352 1.00 5.43 H new ATOM 0 HZ1 LYS A 24 -0.066 -0.700 -5.407 1.00 62.00 H new ATOM 0 HZ2 LYS A 24 -0.494 0.500 -6.529 1.00 62.00 H new ATOM 0 HZ3 LYS A 24 1.055 -0.193 -6.577 1.00 62.00 H new ATOM 457 N LEU A 25 0.413 7.369 -3.805 1.00 50.20 N ATOM 458 CA LEU A 25 -0.046 8.753 -3.752 1.00 34.04 C ATOM 459 C LEU A 25 1.123 9.721 -3.889 1.00 4.23 C ATOM 460 O LEU A 25 0.970 10.828 -4.405 1.00 51.15 O ATOM 461 CB LEU A 25 -0.788 9.014 -2.440 1.00 34.14 C ATOM 462 CG LEU A 25 -2.305 8.824 -2.477 1.00 35.32 C ATOM 463 CD1 LEU A 25 -2.953 9.875 -3.364 1.00 60.24 C ATOM 464 CD2 LEU A 25 -2.655 7.424 -2.960 1.00 2.21 C ATOM 0 H LEU A 25 0.455 6.903 -2.899 1.00 50.20 H new ATOM 0 HA LEU A 25 -0.727 8.916 -4.587 1.00 34.04 H new ATOM 0 HB2 LEU A 25 -0.378 8.353 -1.676 1.00 34.14 H new ATOM 0 HB3 LEU A 25 -0.578 10.036 -2.124 1.00 34.14 H new ATOM 0 HG LEU A 25 -2.692 8.945 -1.465 1.00 35.32 H new ATOM 0 HD11 LEU A 25 -4.032 9.724 -3.378 1.00 60.24 H new ATOM 0 HD12 LEU A 25 -2.731 10.868 -2.973 1.00 60.24 H new ATOM 0 HD13 LEU A 25 -2.561 9.788 -4.377 1.00 60.24 H new ATOM 0 HD21 LEU A 25 -3.738 7.306 -2.980 1.00 2.21 H new ATOM 0 HD22 LEU A 25 -2.255 7.275 -3.963 1.00 2.21 H new ATOM 0 HD23 LEU A 25 -2.222 6.687 -2.283 1.00 2.21 H new ATOM 476 N PHE A 26 2.294 9.296 -3.425 1.00 44.50 N ATOM 477 CA PHE A 26 3.491 10.126 -3.498 1.00 23.41 C ATOM 478 C PHE A 26 3.980 10.252 -4.938 1.00 21.01 C ATOM 479 O PHE A 26 4.515 11.288 -5.335 1.00 73.35 O ATOM 480 CB PHE A 26 4.600 9.538 -2.622 1.00 35.53 C ATOM 481 CG PHE A 26 5.937 10.186 -2.831 1.00 10.53 C ATOM 482 CD1 PHE A 26 6.051 11.565 -2.895 1.00 12.53 C ATOM 483 CD2 PHE A 26 7.082 9.417 -2.962 1.00 24.22 C ATOM 484 CE1 PHE A 26 7.281 12.165 -3.088 1.00 14.23 C ATOM 485 CE2 PHE A 26 8.316 10.011 -3.154 1.00 10.22 C ATOM 486 CZ PHE A 26 8.415 11.387 -3.216 1.00 72.51 C ATOM 0 H PHE A 26 2.439 8.383 -2.995 1.00 44.50 H new ATOM 0 HA PHE A 26 3.235 11.120 -3.131 1.00 23.41 H new ATOM 0 HB2 PHE A 26 4.316 9.639 -1.574 1.00 35.53 H new ATOM 0 HB3 PHE A 26 4.687 8.471 -2.827 1.00 35.53 H new ATOM 0 HD1 PHE A 26 5.168 12.179 -2.793 1.00 12.53 H new ATOM 0 HD2 PHE A 26 7.010 8.340 -2.914 1.00 24.22 H new ATOM 0 HE1 PHE A 26 7.355 13.241 -3.139 1.00 14.23 H new ATOM 0 HE2 PHE A 26 9.201 9.400 -3.255 1.00 10.22 H new ATOM 0 HZ PHE A 26 9.377 11.854 -3.364 1.00 72.51 H new ATOM 496 N ILE A 27 3.793 9.190 -5.715 1.00 55.54 N ATOM 497 CA ILE A 27 4.213 9.181 -7.110 1.00 41.45 C ATOM 498 C ILE A 27 3.481 10.253 -7.912 1.00 21.05 C ATOM 499 O ILE A 27 4.016 10.790 -8.882 1.00 12.14 O ATOM 500 CB ILE A 27 3.966 7.809 -7.765 1.00 10.25 C ATOM 501 CG1 ILE A 27 4.658 6.705 -6.962 1.00 33.23 C ATOM 502 CG2 ILE A 27 4.458 7.813 -9.204 1.00 33.30 C ATOM 503 CD1 ILE A 27 4.319 5.309 -7.437 1.00 43.33 C ATOM 0 H ILE A 27 3.353 8.325 -5.401 1.00 55.54 H new ATOM 0 HA ILE A 27 5.283 9.391 -7.118 1.00 41.45 H new ATOM 0 HB ILE A 27 2.894 7.612 -7.769 1.00 10.25 H new ATOM 0 HG12 ILE A 27 5.737 6.847 -7.019 1.00 33.23 H new ATOM 0 HG13 ILE A 27 4.379 6.801 -5.913 1.00 33.23 H new ATOM 0 HG21 ILE A 27 4.277 6.837 -9.653 1.00 33.30 H new ATOM 0 HG22 ILE A 27 3.924 8.577 -9.769 1.00 33.30 H new ATOM 0 HG23 ILE A 27 5.526 8.028 -9.223 1.00 33.30 H new ATOM 0 HD11 ILE A 27 4.845 4.578 -6.823 1.00 43.33 H new ATOM 0 HD12 ILE A 27 3.244 5.147 -7.354 1.00 43.33 H new ATOM 0 HD13 ILE A 27 4.624 5.195 -8.477 1.00 43.33 H new ATOM 515 N MET A 28 2.257 10.560 -7.498 1.00 13.23 N ATOM 516 CA MET A 28 1.453 11.571 -8.175 1.00 73.51 C ATOM 517 C MET A 28 1.767 12.964 -7.640 1.00 74.12 C ATOM 518 O MET A 28 2.098 13.872 -8.403 1.00 71.22 O ATOM 519 CB MET A 28 -0.037 11.269 -8.002 1.00 72.32 C ATOM 520 CG MET A 28 -0.440 9.890 -8.502 1.00 42.22 C ATOM 521 SD MET A 28 -2.200 9.773 -8.871 1.00 33.24 S ATOM 522 CE MET A 28 -2.884 9.641 -7.220 1.00 34.33 C ATOM 0 H MET A 28 1.800 10.124 -6.697 1.00 13.23 H new ATOM 0 HA MET A 28 1.701 11.545 -9.236 1.00 73.51 H new ATOM 0 HB2 MET A 28 -0.296 11.354 -6.947 1.00 72.32 H new ATOM 0 HB3 MET A 28 -0.616 12.023 -8.534 1.00 72.32 H new ATOM 0 HG2 MET A 28 0.132 9.651 -9.399 1.00 42.22 H new ATOM 0 HG3 MET A 28 -0.180 9.145 -7.750 1.00 42.22 H new ATOM 0 HE1 MET A 28 -3.969 9.561 -7.281 1.00 34.33 H new ATOM 0 HE2 MET A 28 -2.482 8.755 -6.729 1.00 34.33 H new ATOM 0 HE3 MET A 28 -2.618 10.527 -6.644 1.00 34.33 H new ATOM 532 N ILE A 29 1.659 13.126 -6.326 1.00 20.43 N ATOM 533 CA ILE A 29 1.932 14.409 -5.689 1.00 54.11 C ATOM 534 C ILE A 29 3.292 14.953 -6.112 1.00 12.42 C ATOM 535 O ILE A 29 3.426 16.132 -6.440 1.00 71.24 O ATOM 536 CB ILE A 29 1.891 14.295 -4.154 1.00 11.31 C ATOM 537 CG1 ILE A 29 0.515 13.813 -3.692 1.00 14.21 C ATOM 538 CG2 ILE A 29 2.232 15.633 -3.515 1.00 13.52 C ATOM 539 CD1 ILE A 29 0.559 12.961 -2.444 1.00 45.01 C ATOM 0 H ILE A 29 1.384 12.385 -5.681 1.00 20.43 H new ATOM 0 HA ILE A 29 1.151 15.096 -6.014 1.00 54.11 H new ATOM 0 HB ILE A 29 2.635 13.563 -3.839 1.00 11.31 H new ATOM 0 HG12 ILE A 29 -0.121 14.679 -3.508 1.00 14.21 H new ATOM 0 HG13 ILE A 29 0.051 13.241 -4.496 1.00 14.21 H new ATOM 0 HG21 ILE A 29 2.199 15.537 -2.430 1.00 13.52 H new ATOM 0 HG22 ILE A 29 3.232 15.938 -3.822 1.00 13.52 H new ATOM 0 HG23 ILE A 29 1.509 16.384 -3.835 1.00 13.52 H new ATOM 0 HD11 ILE A 29 -0.452 12.656 -2.176 1.00 45.01 H new ATOM 0 HD12 ILE A 29 1.168 12.076 -2.629 1.00 45.01 H new ATOM 0 HD13 ILE A 29 0.993 13.536 -1.626 1.00 45.01 H new ATOM 551 N VAL A 30 4.300 14.086 -6.103 1.00 15.44 N ATOM 552 CA VAL A 30 5.650 14.479 -6.488 1.00 51.12 C ATOM 553 C VAL A 30 5.667 15.090 -7.884 1.00 72.44 C ATOM 554 O VAL A 30 6.530 15.906 -8.207 1.00 32.10 O ATOM 555 CB VAL A 30 6.615 13.280 -6.452 1.00 22.12 C ATOM 556 CG1 VAL A 30 6.256 12.273 -7.535 1.00 2.12 C ATOM 557 CG2 VAL A 30 8.053 13.749 -6.605 1.00 4.32 C ATOM 0 H VAL A 30 4.207 13.107 -5.833 1.00 15.44 H new ATOM 0 HA VAL A 30 5.981 15.224 -5.765 1.00 51.12 H new ATOM 0 HB VAL A 30 6.519 12.787 -5.484 1.00 22.12 H new ATOM 0 HG11 VAL A 30 6.949 11.432 -7.494 1.00 2.12 H new ATOM 0 HG12 VAL A 30 5.239 11.914 -7.375 1.00 2.12 H new ATOM 0 HG13 VAL A 30 6.322 12.751 -8.512 1.00 2.12 H new ATOM 0 HG21 VAL A 30 8.721 12.888 -6.577 1.00 4.32 H new ATOM 0 HG22 VAL A 30 8.167 14.267 -7.557 1.00 4.32 H new ATOM 0 HG23 VAL A 30 8.303 14.429 -5.790 1.00 4.32 H new ATOM 567 N GLY A 31 4.707 14.689 -8.712 1.00 35.51 N ATOM 568 CA GLY A 31 4.629 15.206 -10.066 1.00 54.21 C ATOM 569 C GLY A 31 3.997 16.583 -10.124 1.00 72.50 C ATOM 570 O GLY A 31 4.179 17.317 -11.095 1.00 2.31 O ATOM 0 H GLY A 31 3.981 14.015 -8.469 1.00 35.51 H new ATOM 0 HA2 GLY A 31 5.631 15.251 -10.493 1.00 54.21 H new ATOM 0 HA3 GLY A 31 4.050 14.518 -10.682 1.00 54.21 H new ATOM 574 N LYS A 32 3.250 16.934 -9.083 1.00 74.35 N ATOM 575 CA LYS A 32 2.586 18.231 -9.019 1.00 2.21 C ATOM 576 C LYS A 32 3.608 19.364 -9.013 1.00 32.55 C ATOM 577 O LYS A 32 3.353 20.446 -9.541 1.00 13.31 O ATOM 578 CB LYS A 32 1.706 18.316 -7.770 1.00 44.10 C ATOM 579 CG LYS A 32 0.556 17.325 -7.768 1.00 31.10 C ATOM 580 CD LYS A 32 -0.289 17.454 -6.511 1.00 23.21 C ATOM 581 CE LYS A 32 -1.437 16.456 -6.507 1.00 44.22 C ATOM 582 NZ LYS A 32 -2.757 17.131 -6.364 1.00 64.14 N ATOM 0 H LYS A 32 3.089 16.338 -8.271 1.00 74.35 H new ATOM 0 HA LYS A 32 1.959 18.335 -9.904 1.00 2.21 H new ATOM 0 HB2 LYS A 32 2.324 18.145 -6.888 1.00 44.10 H new ATOM 0 HB3 LYS A 32 1.304 19.326 -7.687 1.00 44.10 H new ATOM 0 HG2 LYS A 32 -0.069 17.489 -8.646 1.00 31.10 H new ATOM 0 HG3 LYS A 32 0.948 16.311 -7.841 1.00 31.10 H new ATOM 0 HD2 LYS A 32 0.336 17.294 -5.633 1.00 23.21 H new ATOM 0 HD3 LYS A 32 -0.686 18.467 -6.440 1.00 23.21 H new ATOM 0 HE2 LYS A 32 -1.422 15.881 -7.433 1.00 44.22 H new ATOM 0 HE3 LYS A 32 -1.300 15.748 -5.689 1.00 44.22 H new ATOM 0 HZ1 LYS A 32 -3.514 16.418 -6.366 1.00 64.14 H new ATOM 0 HZ2 LYS A 32 -2.781 17.660 -5.469 1.00 64.14 H new ATOM 0 HZ3 LYS A 32 -2.899 17.788 -7.158 1.00 64.14 H new