USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 291 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 12 CYS SG : rot -62:sc= -8.74! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -163:sc= -1.51 (180deg=-1.72) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.176 K(o=-0.18,f=-0.93) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -35:sc= -0.48 USER MOD Single : A 34 ASN : amide:sc= -0.867 X(o=-0.87,f=-1.1) USER MOD Single : A 35 ASN : amide:sc=-0.00284 K(o=-0.0028,f=-1.2) USER MOD Single : A 36 SER OG : rot 170:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N PRO A 9 -10.480 -3.590 -2.947 1.00 0.00 N ATOM 81 CA PRO A 9 -10.882 -4.834 -2.313 1.00 0.00 C ATOM 82 C PRO A 9 -10.606 -4.797 -0.808 1.00 0.00 C ATOM 83 O PRO A 9 -9.793 -4.000 -0.342 1.00 0.00 O ATOM 84 CB PRO A 9 -10.096 -5.916 -3.035 1.00 0.00 C ATOM 85 CG PRO A 9 -8.944 -5.204 -3.724 1.00 0.00 C ATOM 86 CD PRO A 9 -9.241 -3.713 -3.709 1.00 0.00 C ATOM 0 HA PRO A 9 -11.953 -5.019 -2.392 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.729 -6.666 -2.334 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.723 -6.437 -3.759 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.005 -5.411 -3.210 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.833 -5.561 -4.748 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.431 -3.153 -3.242 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.357 -3.322 -4.720 1.00 0.00 H new ATOM 94 N GLU A 10 -11.299 -5.668 -0.090 1.00 0.00 N ATOM 95 CA GLU A 10 -11.138 -5.746 1.352 1.00 0.00 C ATOM 96 C GLU A 10 -10.054 -6.763 1.712 1.00 0.00 C ATOM 97 O GLU A 10 -9.088 -6.430 2.397 1.00 0.00 O ATOM 98 CB GLU A 10 -12.463 -6.093 2.033 1.00 0.00 C ATOM 99 CG GLU A 10 -13.296 -4.834 2.287 1.00 0.00 C ATOM 100 CD GLU A 10 -14.331 -4.629 1.179 1.00 0.00 C ATOM 101 OE1 GLU A 10 -15.446 -5.171 1.335 1.00 0.00 O ATOM 102 OE2 GLU A 10 -13.983 -3.933 0.200 1.00 0.00 O ATOM 0 H GLU A 10 -11.974 -6.326 -0.480 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.825 -4.767 1.716 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.026 -6.786 1.408 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.268 -6.601 2.977 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.800 -4.915 3.250 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.640 -3.965 2.343 1.00 0.00 H new ATOM 109 N ASP A 11 -10.250 -7.983 1.233 1.00 0.00 N ATOM 110 CA ASP A 11 -9.300 -9.051 1.496 1.00 0.00 C ATOM 111 C ASP A 11 -7.877 -8.517 1.320 1.00 0.00 C ATOM 112 O ASP A 11 -7.043 -8.658 2.212 1.00 0.00 O ATOM 113 CB ASP A 11 -9.494 -10.213 0.519 1.00 0.00 C ATOM 114 CG ASP A 11 -9.660 -9.805 -0.946 1.00 0.00 C ATOM 115 OD1 ASP A 11 -10.799 -9.436 -1.307 1.00 0.00 O ATOM 116 OD2 ASP A 11 -8.645 -9.871 -1.672 1.00 0.00 O ATOM 0 H ASP A 11 -11.052 -8.255 0.665 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.463 -9.405 2.514 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -8.637 -10.882 0.599 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -10.373 -10.782 0.824 1.00 0.00 H new ATOM 121 N CYS A 12 -7.644 -7.916 0.162 1.00 0.00 N ATOM 122 CA CYS A 12 -6.336 -7.361 -0.142 1.00 0.00 C ATOM 123 C CYS A 12 -5.858 -6.564 1.073 1.00 0.00 C ATOM 124 O CYS A 12 -4.829 -6.887 1.666 1.00 0.00 O ATOM 125 CB CYS A 12 -6.367 -6.504 -1.410 1.00 0.00 C ATOM 126 SG CYS A 12 -4.720 -5.763 -1.704 1.00 0.00 S ATOM 0 H CYS A 12 -8.338 -7.801 -0.576 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.633 -8.169 -0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.658 -7.115 -2.265 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.116 -5.718 -1.310 1.00 0.00 H new ATOM 0 HG CYS A 12 -4.412 -4.982 -0.712 1.00 0.00 H new ATOM 132 N VAL A 13 -6.626 -5.538 1.408 1.00 0.00 N ATOM 133 CA VAL A 13 -6.293 -4.693 2.543 1.00 0.00 C ATOM 134 C VAL A 13 -5.897 -5.573 3.730 1.00 0.00 C ATOM 135 O VAL A 13 -4.817 -5.409 4.295 1.00 0.00 O ATOM 136 CB VAL A 13 -7.461 -3.755 2.857 1.00 0.00 C ATOM 137 CG1 VAL A 13 -7.228 -3.013 4.174 1.00 0.00 C ATOM 138 CG2 VAL A 13 -7.699 -2.773 1.709 1.00 0.00 C ATOM 0 H VAL A 13 -7.478 -5.272 0.914 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.438 -4.059 2.309 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.359 -4.363 2.969 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.072 -2.353 4.374 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.131 -3.734 4.986 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.315 -2.422 4.102 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.534 -2.118 1.958 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.802 -2.174 1.551 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.930 -3.326 0.799 1.00 0.00 H new ATOM 148 N THR A 14 -6.792 -6.487 4.073 1.00 0.00 N ATOM 149 CA THR A 14 -6.549 -7.393 5.182 1.00 0.00 C ATOM 150 C THR A 14 -5.171 -8.043 5.048 1.00 0.00 C ATOM 151 O THR A 14 -4.297 -7.833 5.888 1.00 0.00 O ATOM 152 CB THR A 14 -7.696 -8.405 5.226 1.00 0.00 C ATOM 153 OG1 THR A 14 -8.808 -7.649 5.697 1.00 0.00 O ATOM 154 CG2 THR A 14 -7.492 -9.475 6.301 1.00 0.00 C ATOM 0 H THR A 14 -7.687 -6.620 3.602 1.00 0.00 H new ATOM 0 HA THR A 14 -6.531 -6.859 6.132 1.00 0.00 H new ATOM 0 HB THR A 14 -7.795 -8.883 4.252 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.597 -8.228 5.754 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.334 -10.167 6.290 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.570 -10.021 6.100 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.426 -9.000 7.280 1.00 0.00 H new ATOM 162 N THR A 15 -5.019 -8.819 3.985 1.00 0.00 N ATOM 163 CA THR A 15 -3.761 -9.501 3.730 1.00 0.00 C ATOM 164 C THR A 15 -2.581 -8.597 4.091 1.00 0.00 C ATOM 165 O THR A 15 -1.747 -8.959 4.918 1.00 0.00 O ATOM 166 CB THR A 15 -3.756 -9.953 2.269 1.00 0.00 C ATOM 167 OG1 THR A 15 -4.706 -11.015 2.230 1.00 0.00 O ATOM 168 CG2 THR A 15 -2.438 -10.618 1.866 1.00 0.00 C ATOM 0 H THR A 15 -5.746 -8.991 3.290 1.00 0.00 H new ATOM 0 HA THR A 15 -3.656 -10.385 4.359 1.00 0.00 H new ATOM 0 HB THR A 15 -3.942 -9.095 1.624 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.767 -11.366 1.317 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.488 -10.920 0.820 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.618 -9.913 2.002 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.268 -11.496 2.489 1.00 0.00 H new ATOM 176 N ILE A 16 -2.549 -7.437 3.451 1.00 0.00 N ATOM 177 CA ILE A 16 -1.485 -6.477 3.694 1.00 0.00 C ATOM 178 C ILE A 16 -1.351 -6.242 5.199 1.00 0.00 C ATOM 179 O ILE A 16 -0.354 -6.630 5.806 1.00 0.00 O ATOM 180 CB ILE A 16 -1.724 -5.198 2.890 1.00 0.00 C ATOM 181 CG1 ILE A 16 -1.491 -5.437 1.396 1.00 0.00 C ATOM 182 CG2 ILE A 16 -0.871 -4.046 3.426 1.00 0.00 C ATOM 183 CD1 ILE A 16 -1.903 -4.214 0.574 1.00 0.00 C ATOM 0 H ILE A 16 -3.243 -7.140 2.765 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.530 -6.870 3.346 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.768 -4.909 3.011 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.439 -5.660 1.220 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.061 -6.307 1.070 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.060 -3.149 2.837 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.129 -3.857 4.468 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.184 -4.311 3.355 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.727 -4.410 -0.484 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.961 -4.008 0.734 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.314 -3.351 0.886 1.00 0.00 H new ATOM 195 N VAL A 17 -2.369 -5.606 5.760 1.00 0.00 N ATOM 196 CA VAL A 17 -2.378 -5.314 7.183 1.00 0.00 C ATOM 197 C VAL A 17 -1.908 -6.548 7.955 1.00 0.00 C ATOM 198 O VAL A 17 -1.091 -6.440 8.868 1.00 0.00 O ATOM 199 CB VAL A 17 -3.766 -4.833 7.611 1.00 0.00 C ATOM 200 CG1 VAL A 17 -3.817 -4.577 9.118 1.00 0.00 C ATOM 201 CG2 VAL A 17 -4.179 -3.585 6.828 1.00 0.00 C ATOM 0 H VAL A 17 -3.194 -5.285 5.254 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.685 -4.504 7.411 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.480 -5.624 7.382 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.814 -4.236 9.396 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.587 -5.499 9.652 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.086 -3.813 9.382 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.169 -3.264 7.151 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.460 -2.786 7.011 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.202 -3.815 5.763 1.00 0.00 H new ATOM 211 N SER A 18 -2.445 -7.693 7.561 1.00 0.00 N ATOM 212 CA SER A 18 -2.092 -8.947 8.205 1.00 0.00 C ATOM 213 C SER A 18 -0.573 -9.045 8.360 1.00 0.00 C ATOM 214 O SER A 18 -0.079 -9.493 9.393 1.00 0.00 O ATOM 215 CB SER A 18 -2.623 -10.143 7.412 1.00 0.00 C ATOM 216 OG SER A 18 -3.601 -10.876 8.143 1.00 0.00 O ATOM 0 H SER A 18 -3.122 -7.779 6.803 1.00 0.00 H new ATOM 0 HA SER A 18 -2.554 -8.967 9.192 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.057 -9.793 6.476 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.795 -10.802 7.152 1.00 0.00 H new ATOM 0 HG SER A 18 -3.916 -11.630 7.602 1.00 0.00 H new ATOM 222 N MET A 19 0.125 -8.619 7.317 1.00 0.00 N ATOM 223 CA MET A 19 1.578 -8.654 7.325 1.00 0.00 C ATOM 224 C MET A 19 2.143 -7.718 8.396 1.00 0.00 C ATOM 225 O MET A 19 3.221 -7.966 8.935 1.00 0.00 O ATOM 226 CB MET A 19 2.106 -8.236 5.951 1.00 0.00 C ATOM 227 CG MET A 19 1.269 -8.856 4.830 1.00 0.00 C ATOM 228 SD MET A 19 2.329 -9.369 3.489 1.00 0.00 S ATOM 229 CE MET A 19 1.546 -8.515 2.131 1.00 0.00 C ATOM 0 H MET A 19 -0.288 -8.248 6.461 1.00 0.00 H new ATOM 0 HA MET A 19 1.897 -9.671 7.553 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.087 -7.150 5.865 1.00 0.00 H new ATOM 0 HB3 MET A 19 3.146 -8.546 5.847 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.712 -9.712 5.212 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.537 -8.134 4.470 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.879 -8.949 1.188 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.464 -8.614 2.214 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.817 -7.460 2.160 1.00 0.00 H new ATOM 239 N GLY A 20 1.390 -6.663 8.671 1.00 0.00 N ATOM 240 CA GLY A 20 1.803 -5.690 9.668 1.00 0.00 C ATOM 241 C GLY A 20 2.043 -4.320 9.030 1.00 0.00 C ATOM 242 O GLY A 20 2.893 -3.558 9.487 1.00 0.00 O ATOM 0 H GLY A 20 0.497 -6.461 8.221 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.037 -5.607 10.439 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.714 -6.031 10.159 1.00 0.00 H new ATOM 246 N PHE A 21 1.278 -4.048 7.983 1.00 0.00 N ATOM 247 CA PHE A 21 1.396 -2.784 7.277 1.00 0.00 C ATOM 248 C PHE A 21 0.304 -1.806 7.716 1.00 0.00 C ATOM 249 O PHE A 21 -0.687 -2.209 8.322 1.00 0.00 O ATOM 250 CB PHE A 21 1.226 -3.086 5.787 1.00 0.00 C ATOM 251 CG PHE A 21 2.419 -3.808 5.157 1.00 0.00 C ATOM 252 CD1 PHE A 21 3.609 -3.165 5.023 1.00 0.00 C ATOM 253 CD2 PHE A 21 2.288 -5.093 4.733 1.00 0.00 C ATOM 254 CE1 PHE A 21 4.717 -3.835 4.439 1.00 0.00 C ATOM 255 CE2 PHE A 21 3.396 -5.764 4.149 1.00 0.00 C ATOM 256 CZ PHE A 21 4.586 -5.120 4.014 1.00 0.00 C ATOM 0 H PHE A 21 0.573 -4.682 7.606 1.00 0.00 H new ATOM 0 HA PHE A 21 2.362 -2.327 7.491 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.333 -3.695 5.650 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.058 -2.150 5.254 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.712 -2.144 5.361 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.342 -5.604 4.840 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.663 -3.324 4.333 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.293 -6.785 3.812 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.428 -5.630 3.569 1.00 0.00 H new ATOM 266 N SER A 22 0.522 -0.540 7.391 1.00 0.00 N ATOM 267 CA SER A 22 -0.431 0.498 7.744 1.00 0.00 C ATOM 268 C SER A 22 -1.620 0.466 6.782 1.00 0.00 C ATOM 269 O SER A 22 -1.441 0.312 5.574 1.00 0.00 O ATOM 270 CB SER A 22 0.228 1.879 7.729 1.00 0.00 C ATOM 271 OG SER A 22 1.589 1.825 8.145 1.00 0.00 O ATOM 0 H SER A 22 1.345 -0.210 6.887 1.00 0.00 H new ATOM 0 HA SER A 22 -0.786 0.306 8.756 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.172 2.296 6.724 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.325 2.552 8.384 1.00 0.00 H new ATOM 0 HG SER A 22 1.975 2.726 8.120 1.00 0.00 H new ATOM 277 N ARG A 23 -2.806 0.614 7.352 1.00 0.00 N ATOM 278 CA ARG A 23 -4.024 0.604 6.559 1.00 0.00 C ATOM 279 C ARG A 23 -3.911 1.596 5.401 1.00 0.00 C ATOM 280 O ARG A 23 -4.404 1.335 4.304 1.00 0.00 O ATOM 281 CB ARG A 23 -5.241 0.965 7.414 1.00 0.00 C ATOM 282 CG ARG A 23 -5.001 2.262 8.189 1.00 0.00 C ATOM 283 CD ARG A 23 -6.292 2.755 8.845 1.00 0.00 C ATOM 284 NE ARG A 23 -6.020 3.966 9.652 1.00 0.00 N ATOM 285 CZ ARG A 23 -5.742 5.169 9.131 1.00 0.00 C ATOM 286 NH1 ARG A 23 -5.698 5.329 7.801 1.00 0.00 N ATOM 287 NH2 ARG A 23 -5.508 6.211 9.940 1.00 0.00 N ATOM 0 H ARG A 23 -2.950 0.742 8.354 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.156 -0.404 6.167 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.118 1.075 6.776 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.453 0.155 8.111 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.240 2.098 8.952 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.616 3.027 7.515 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.036 2.977 8.080 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.710 1.972 9.478 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.046 3.879 10.668 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.876 4.535 7.186 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.486 6.245 7.404 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.541 6.088 10.952 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.296 7.127 9.544 1.00 0.00 H new ATOM 301 N ASP A 24 -3.260 2.715 5.683 1.00 0.00 N ATOM 302 CA ASP A 24 -3.077 3.748 4.678 1.00 0.00 C ATOM 303 C ASP A 24 -2.228 3.194 3.532 1.00 0.00 C ATOM 304 O ASP A 24 -2.559 3.382 2.362 1.00 0.00 O ATOM 305 CB ASP A 24 -2.349 4.961 5.261 1.00 0.00 C ATOM 306 CG ASP A 24 -3.217 6.207 5.451 1.00 0.00 C ATOM 307 OD1 ASP A 24 -4.302 6.242 4.832 1.00 0.00 O ATOM 308 OD2 ASP A 24 -2.776 7.095 6.211 1.00 0.00 O ATOM 0 H ASP A 24 -2.853 2.929 6.593 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.062 4.053 4.325 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.924 4.682 6.225 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.515 5.214 4.607 1.00 0.00 H new ATOM 313 N GLN A 25 -1.150 2.522 3.908 1.00 0.00 N ATOM 314 CA GLN A 25 -0.251 1.939 2.926 1.00 0.00 C ATOM 315 C GLN A 25 -1.025 1.023 1.976 1.00 0.00 C ATOM 316 O GLN A 25 -1.001 1.218 0.762 1.00 0.00 O ATOM 317 CB GLN A 25 0.890 1.182 3.609 1.00 0.00 C ATOM 318 CG GLN A 25 1.870 2.151 4.273 1.00 0.00 C ATOM 319 CD GLN A 25 3.304 1.624 4.189 1.00 0.00 C ATOM 320 OE1 GLN A 25 3.716 1.025 3.208 1.00 0.00 O ATOM 321 NE2 GLN A 25 4.039 1.879 5.268 1.00 0.00 N ATOM 0 H GLN A 25 -0.879 2.368 4.879 1.00 0.00 H new ATOM 0 HA GLN A 25 0.191 2.746 2.342 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.483 0.501 4.357 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.417 0.572 2.875 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.808 3.125 3.789 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.593 2.296 5.317 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.632 2.385 6.054 1.00 0.00 H new ATOM 0 HE22 GLN A 25 5.010 1.568 5.309 1.00 0.00 H new ATOM 330 N ALA A 26 -1.695 0.042 2.565 1.00 0.00 N ATOM 331 CA ALA A 26 -2.475 -0.904 1.786 1.00 0.00 C ATOM 332 C ALA A 26 -3.324 -0.142 0.767 1.00 0.00 C ATOM 333 O ALA A 26 -3.267 -0.424 -0.429 1.00 0.00 O ATOM 334 CB ALA A 26 -3.323 -1.763 2.726 1.00 0.00 C ATOM 0 H ALA A 26 -1.713 -0.117 3.572 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.820 -1.577 1.232 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.908 -2.473 2.141 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.671 -2.306 3.410 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.995 -1.122 3.297 1.00 0.00 H new ATOM 340 N LEU A 27 -4.093 0.809 1.278 1.00 0.00 N ATOM 341 CA LEU A 27 -4.953 1.613 0.427 1.00 0.00 C ATOM 342 C LEU A 27 -4.107 2.286 -0.656 1.00 0.00 C ATOM 343 O LEU A 27 -4.342 2.083 -1.846 1.00 0.00 O ATOM 344 CB LEU A 27 -5.770 2.597 1.269 1.00 0.00 C ATOM 345 CG LEU A 27 -7.032 2.032 1.924 1.00 0.00 C ATOM 346 CD1 LEU A 27 -7.418 2.845 3.161 1.00 0.00 C ATOM 347 CD2 LEU A 27 -8.179 1.942 0.916 1.00 0.00 C ATOM 0 H LEU A 27 -4.138 1.040 2.270 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.681 0.983 -0.083 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.126 2.996 2.052 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -6.058 3.435 0.635 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.818 1.017 2.260 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.318 2.423 3.608 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.604 2.814 3.886 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.607 3.879 2.872 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.064 1.537 1.407 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -8.402 2.936 0.528 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.890 1.288 0.093 1.00 0.00 H new ATOM 359 N LYS A 28 -3.141 3.072 -0.205 1.00 0.00 N ATOM 360 CA LYS A 28 -2.259 3.775 -1.121 1.00 0.00 C ATOM 361 C LYS A 28 -1.715 2.789 -2.156 1.00 0.00 C ATOM 362 O LYS A 28 -1.987 2.921 -3.348 1.00 0.00 O ATOM 363 CB LYS A 28 -1.169 4.520 -0.349 1.00 0.00 C ATOM 364 CG LYS A 28 -1.327 6.035 -0.501 1.00 0.00 C ATOM 365 CD LYS A 28 -0.357 6.584 -1.550 1.00 0.00 C ATOM 366 CE LYS A 28 0.423 7.781 -1.001 1.00 0.00 C ATOM 367 NZ LYS A 28 -0.427 8.992 -0.991 1.00 0.00 N ATOM 0 H LYS A 28 -2.949 3.238 0.783 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.810 4.540 -1.668 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.216 4.250 0.706 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.188 4.215 -0.712 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.352 6.270 -0.789 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.146 6.521 0.457 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.338 5.801 -1.854 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.910 6.883 -2.441 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.770 7.564 0.009 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.309 7.956 -1.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.117 9.795 -0.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.737 9.207 -1.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.259 8.827 -0.390 1.00 0.00 H new ATOM 381 N ALA A 29 -0.955 1.822 -1.663 1.00 0.00 N ATOM 382 CA ALA A 29 -0.370 0.813 -2.530 1.00 0.00 C ATOM 383 C ALA A 29 -1.394 0.402 -3.590 1.00 0.00 C ATOM 384 O ALA A 29 -1.187 0.633 -4.780 1.00 0.00 O ATOM 385 CB ALA A 29 0.105 -0.372 -1.687 1.00 0.00 C ATOM 0 H ALA A 29 -0.731 1.716 -0.674 1.00 0.00 H new ATOM 0 HA ALA A 29 0.501 1.212 -3.050 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.544 -1.129 -2.337 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.852 -0.032 -0.970 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.742 -0.801 -1.152 1.00 0.00 H new ATOM 391 N LEU A 30 -2.476 -0.200 -3.119 1.00 0.00 N ATOM 392 CA LEU A 30 -3.533 -0.646 -4.011 1.00 0.00 C ATOM 393 C LEU A 30 -3.780 0.425 -5.076 1.00 0.00 C ATOM 394 O LEU A 30 -3.499 0.210 -6.254 1.00 0.00 O ATOM 395 CB LEU A 30 -4.784 -1.021 -3.215 1.00 0.00 C ATOM 396 CG LEU A 30 -4.787 -2.418 -2.589 1.00 0.00 C ATOM 397 CD1 LEU A 30 -5.893 -2.546 -1.540 1.00 0.00 C ATOM 398 CD2 LEU A 30 -4.889 -3.500 -3.666 1.00 0.00 C ATOM 0 H LEU A 30 -2.644 -0.389 -2.131 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.233 -1.554 -4.534 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.918 -0.288 -2.420 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.648 -0.938 -3.874 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.837 -2.565 -2.074 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.873 -3.548 -1.111 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.734 -1.810 -0.752 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.861 -2.371 -2.009 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.889 -4.483 -3.195 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.813 -3.367 -4.229 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.038 -3.422 -4.342 1.00 0.00 H new ATOM 410 N ARG A 31 -4.302 1.555 -4.624 1.00 0.00 N ATOM 411 CA ARG A 31 -4.590 2.659 -5.523 1.00 0.00 C ATOM 412 C ARG A 31 -3.384 2.941 -6.421 1.00 0.00 C ATOM 413 O ARG A 31 -3.543 3.273 -7.595 1.00 0.00 O ATOM 414 CB ARG A 31 -4.944 3.927 -4.743 1.00 0.00 C ATOM 415 CG ARG A 31 -6.107 4.671 -5.403 1.00 0.00 C ATOM 416 CD ARG A 31 -6.018 6.175 -5.136 1.00 0.00 C ATOM 417 NE ARG A 31 -6.989 6.898 -5.987 1.00 0.00 N ATOM 418 CZ ARG A 31 -7.478 8.113 -5.703 1.00 0.00 C ATOM 419 NH1 ARG A 31 -7.089 8.748 -4.589 1.00 0.00 N ATOM 420 NH2 ARG A 31 -8.355 8.693 -6.533 1.00 0.00 N ATOM 0 H ARG A 31 -4.533 1.730 -3.646 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.445 2.373 -6.136 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.210 3.666 -3.719 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.073 4.580 -4.690 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.098 4.488 -6.477 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.053 4.286 -5.022 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.221 6.379 -4.085 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.008 6.530 -5.340 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.306 6.443 -6.843 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.421 8.307 -3.957 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.461 9.673 -4.373 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.651 8.210 -7.381 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.727 9.618 -6.317 1.00 0.00 H new ATOM 434 N ALA A 32 -2.204 2.799 -5.835 1.00 0.00 N ATOM 435 CA ALA A 32 -0.972 3.035 -6.567 1.00 0.00 C ATOM 436 C ALA A 32 -0.814 1.964 -7.648 1.00 0.00 C ATOM 437 O ALA A 32 -0.390 2.261 -8.764 1.00 0.00 O ATOM 438 CB ALA A 32 0.206 3.056 -5.591 1.00 0.00 C ATOM 0 H ALA A 32 -2.076 2.523 -4.861 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.001 4.005 -7.064 1.00 0.00 H new ATOM 0 HB1 ALA A 32 1.131 3.233 -6.140 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.060 3.852 -4.861 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.268 2.098 -5.075 1.00 0.00 H new ATOM 444 N THR A 33 -1.163 0.740 -7.279 1.00 0.00 N ATOM 445 CA THR A 33 -1.065 -0.377 -8.204 1.00 0.00 C ATOM 446 C THR A 33 -2.423 -0.654 -8.851 1.00 0.00 C ATOM 447 O THR A 33 -2.828 -1.808 -8.982 1.00 0.00 O ATOM 448 CB THR A 33 -0.499 -1.575 -7.440 1.00 0.00 C ATOM 449 OG1 THR A 33 -1.609 -2.065 -6.692 1.00 0.00 O ATOM 450 CG2 THR A 33 0.516 -1.163 -6.372 1.00 0.00 C ATOM 0 H THR A 33 -1.514 0.497 -6.353 1.00 0.00 H new ATOM 0 HA THR A 33 -0.388 -0.150 -9.028 1.00 0.00 H new ATOM 0 HB THR A 33 -0.028 -2.263 -8.142 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.171 -1.313 -6.410 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.886 -2.051 -5.860 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.349 -0.642 -6.844 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.037 -0.502 -5.650 1.00 0.00 H new ATOM 458 N ASN A 34 -3.090 0.424 -9.237 1.00 0.00 N ATOM 459 CA ASN A 34 -4.394 0.311 -9.867 1.00 0.00 C ATOM 460 C ASN A 34 -5.206 -0.775 -9.158 1.00 0.00 C ATOM 461 O ASN A 34 -5.797 -1.637 -9.807 1.00 0.00 O ATOM 462 CB ASN A 34 -4.263 -0.083 -11.340 1.00 0.00 C ATOM 463 CG ASN A 34 -5.635 -0.152 -12.014 1.00 0.00 C ATOM 464 OD1 ASN A 34 -6.492 0.695 -11.822 1.00 0.00 O ATOM 465 ND2 ASN A 34 -5.794 -1.204 -12.811 1.00 0.00 N ATOM 0 H ASN A 34 -2.752 1.380 -9.125 1.00 0.00 H new ATOM 0 HA ASN A 34 -4.887 1.280 -9.796 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.635 0.641 -11.859 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -3.766 -1.050 -11.419 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -6.675 -1.340 -13.307 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -5.035 -1.875 -12.927 1.00 0.00 H new ATOM 472 N ASN A 35 -5.209 -0.698 -7.835 1.00 0.00 N ATOM 473 CA ASN A 35 -5.938 -1.664 -7.031 1.00 0.00 C ATOM 474 C ASN A 35 -5.419 -3.071 -7.335 1.00 0.00 C ATOM 475 O ASN A 35 -6.128 -3.883 -7.927 1.00 0.00 O ATOM 476 CB ASN A 35 -7.433 -1.632 -7.353 1.00 0.00 C ATOM 477 CG ASN A 35 -8.098 -0.393 -6.750 1.00 0.00 C ATOM 478 OD1 ASN A 35 -7.464 0.440 -6.124 1.00 0.00 O ATOM 479 ND2 ASN A 35 -9.407 -0.318 -6.974 1.00 0.00 N ATOM 0 H ASN A 35 -4.718 0.018 -7.300 1.00 0.00 H new ATOM 0 HA ASN A 35 -5.789 -1.409 -5.982 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.576 -1.636 -8.434 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -7.911 -2.531 -6.965 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -9.942 0.472 -6.613 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -9.876 -1.051 -7.506 1.00 0.00 H new ATOM 486 N SER A 36 -4.185 -3.315 -6.917 1.00 0.00 N ATOM 487 CA SER A 36 -3.563 -4.609 -7.138 1.00 0.00 C ATOM 488 C SER A 36 -2.914 -5.105 -5.844 1.00 0.00 C ATOM 489 O SER A 36 -2.375 -4.313 -5.072 1.00 0.00 O ATOM 490 CB SER A 36 -2.524 -4.537 -8.259 1.00 0.00 C ATOM 491 OG SER A 36 -1.963 -5.814 -8.550 1.00 0.00 O ATOM 0 H SER A 36 -3.600 -2.638 -6.427 1.00 0.00 H new ATOM 0 HA SER A 36 -4.337 -5.313 -7.442 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.988 -4.132 -9.158 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.729 -3.849 -7.973 1.00 0.00 H new ATOM 0 HG SER A 36 -1.429 -5.758 -9.370 1.00 0.00 H new ATOM 497 N LEU A 37 -2.987 -6.413 -5.647 1.00 0.00 N ATOM 498 CA LEU A 37 -2.413 -7.024 -4.460 1.00 0.00 C ATOM 499 C LEU A 37 -0.928 -7.301 -4.701 1.00 0.00 C ATOM 500 O LEU A 37 -0.069 -6.711 -4.047 1.00 0.00 O ATOM 501 CB LEU A 37 -3.213 -8.265 -4.056 1.00 0.00 C ATOM 502 CG LEU A 37 -2.567 -9.164 -3.000 1.00 0.00 C ATOM 503 CD1 LEU A 37 -2.633 -8.517 -1.615 1.00 0.00 C ATOM 504 CD2 LEU A 37 -3.194 -10.560 -3.011 1.00 0.00 C ATOM 0 H LEU A 37 -3.435 -7.067 -6.289 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.476 -6.342 -3.612 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.185 -7.941 -3.684 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.397 -8.862 -4.950 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.513 -9.282 -3.250 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.167 -9.176 -0.883 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.105 -7.564 -1.633 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.675 -8.349 -1.341 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.717 -11.179 -2.251 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.260 -10.482 -2.798 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.052 -11.015 -3.991 1.00 0.00 H new ATOM 516 N GLU A 38 -0.671 -8.198 -5.641 1.00 0.00 N ATOM 517 CA GLU A 38 0.695 -8.560 -5.977 1.00 0.00 C ATOM 518 C GLU A 38 1.571 -7.308 -6.060 1.00 0.00 C ATOM 519 O GLU A 38 2.517 -7.156 -5.288 1.00 0.00 O ATOM 520 CB GLU A 38 0.747 -9.353 -7.284 1.00 0.00 C ATOM 521 CG GLU A 38 0.743 -10.859 -7.013 1.00 0.00 C ATOM 522 CD GLU A 38 2.085 -11.317 -6.439 1.00 0.00 C ATOM 523 OE1 GLU A 38 3.112 -10.757 -6.880 1.00 0.00 O ATOM 524 OE2 GLU A 38 2.054 -12.217 -5.572 1.00 0.00 O ATOM 0 H GLU A 38 -1.386 -8.685 -6.181 1.00 0.00 H new ATOM 0 HA GLU A 38 1.085 -9.201 -5.186 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.108 -9.090 -7.907 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.644 -9.083 -7.842 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.058 -11.104 -6.315 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.536 -11.398 -7.938 1.00 0.00 H new ATOM 531 N ARG A 39 1.225 -6.444 -7.002 1.00 0.00 N ATOM 532 CA ARG A 39 1.968 -5.210 -7.196 1.00 0.00 C ATOM 533 C ARG A 39 2.076 -4.443 -5.876 1.00 0.00 C ATOM 534 O ARG A 39 3.174 -4.092 -5.447 1.00 0.00 O ATOM 535 CB ARG A 39 1.294 -4.320 -8.242 1.00 0.00 C ATOM 536 CG ARG A 39 1.555 -4.841 -9.656 1.00 0.00 C ATOM 537 CD ARG A 39 2.064 -3.723 -10.567 1.00 0.00 C ATOM 538 NE ARG A 39 3.542 -3.761 -10.638 1.00 0.00 N ATOM 539 CZ ARG A 39 4.234 -4.576 -11.445 1.00 0.00 C ATOM 540 NH1 ARG A 39 3.587 -5.426 -12.255 1.00 0.00 N ATOM 541 NH2 ARG A 39 5.574 -4.542 -11.443 1.00 0.00 N ATOM 0 H ARG A 39 0.440 -6.574 -7.640 1.00 0.00 H new ATOM 0 HA ARG A 39 2.965 -5.475 -7.549 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.221 -4.284 -8.056 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.668 -3.300 -8.152 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.287 -5.648 -9.621 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.637 -5.261 -10.068 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.641 -3.835 -11.565 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.735 -2.756 -10.188 1.00 0.00 H new ATOM 0 HE ARG A 39 4.066 -3.127 -10.035 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.567 -5.452 -12.257 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.114 -6.046 -12.869 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.067 -3.896 -10.827 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.101 -5.163 -12.058 1.00 0.00 H new ATOM 555 N ALA A 40 0.922 -4.206 -5.270 1.00 0.00 N ATOM 556 CA ALA A 40 0.873 -3.487 -4.008 1.00 0.00 C ATOM 557 C ALA A 40 2.025 -3.954 -3.116 1.00 0.00 C ATOM 558 O ALA A 40 2.924 -3.177 -2.800 1.00 0.00 O ATOM 559 CB ALA A 40 -0.494 -3.697 -3.354 1.00 0.00 C ATOM 0 H ALA A 40 0.014 -4.499 -5.629 1.00 0.00 H new ATOM 0 HA ALA A 40 0.995 -2.416 -4.170 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.531 -3.158 -2.407 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.275 -3.323 -4.016 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.651 -4.760 -3.172 1.00 0.00 H new ATOM 565 N VAL A 41 1.959 -5.221 -2.734 1.00 0.00 N ATOM 566 CA VAL A 41 2.985 -5.800 -1.884 1.00 0.00 C ATOM 567 C VAL A 41 4.364 -5.382 -2.398 1.00 0.00 C ATOM 568 O VAL A 41 5.253 -5.062 -1.611 1.00 0.00 O ATOM 569 CB VAL A 41 2.809 -7.319 -1.812 1.00 0.00 C ATOM 570 CG1 VAL A 41 4.007 -7.977 -1.124 1.00 0.00 C ATOM 571 CG2 VAL A 41 1.502 -7.686 -1.106 1.00 0.00 C ATOM 0 H VAL A 41 1.211 -5.863 -2.998 1.00 0.00 H new ATOM 0 HA VAL A 41 2.892 -5.426 -0.864 1.00 0.00 H new ATOM 0 HB VAL A 41 2.757 -7.700 -2.832 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.857 -9.056 -1.086 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.915 -7.757 -1.685 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.103 -7.588 -0.110 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.401 -8.771 -1.068 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.512 -7.287 -0.092 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.661 -7.262 -1.655 1.00 0.00 H new ATOM 581 N ASP A 42 4.498 -5.399 -3.716 1.00 0.00 N ATOM 582 CA ASP A 42 5.754 -5.026 -4.345 1.00 0.00 C ATOM 583 C ASP A 42 6.012 -3.535 -4.114 1.00 0.00 C ATOM 584 O ASP A 42 7.108 -3.146 -3.715 1.00 0.00 O ATOM 585 CB ASP A 42 5.707 -5.268 -5.855 1.00 0.00 C ATOM 586 CG ASP A 42 6.651 -6.358 -6.365 1.00 0.00 C ATOM 587 OD1 ASP A 42 6.343 -7.542 -6.108 1.00 0.00 O ATOM 588 OD2 ASP A 42 7.661 -5.984 -7.000 1.00 0.00 O ATOM 0 H ASP A 42 3.758 -5.665 -4.366 1.00 0.00 H new ATOM 0 HA ASP A 42 6.545 -5.635 -3.906 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.687 -5.532 -6.134 1.00 0.00 H new ATOM 0 HB3 ASP A 42 5.945 -4.335 -6.365 1.00 0.00 H new ATOM 593 N TRP A 43 4.983 -2.742 -4.374 1.00 0.00 N ATOM 594 CA TRP A 43 5.085 -1.303 -4.198 1.00 0.00 C ATOM 595 C TRP A 43 5.378 -1.026 -2.723 1.00 0.00 C ATOM 596 O TRP A 43 6.035 -0.040 -2.391 1.00 0.00 O ATOM 597 CB TRP A 43 3.822 -0.599 -4.699 1.00 0.00 C ATOM 598 CG TRP A 43 3.932 0.927 -4.734 1.00 0.00 C ATOM 599 CD1 TRP A 43 4.244 1.708 -5.776 1.00 0.00 C ATOM 600 CD2 TRP A 43 3.716 1.829 -3.628 1.00 0.00 C ATOM 601 NE1 TRP A 43 4.245 3.043 -5.426 1.00 0.00 N ATOM 602 CE2 TRP A 43 3.914 3.119 -4.078 1.00 0.00 C ATOM 603 CE3 TRP A 43 3.366 1.565 -2.293 1.00 0.00 C ATOM 604 CZ2 TRP A 43 3.784 4.245 -3.257 1.00 0.00 C ATOM 605 CZ3 TRP A 43 3.240 2.701 -1.485 1.00 0.00 C ATOM 606 CH2 TRP A 43 3.436 4.006 -1.922 1.00 0.00 C ATOM 0 H TRP A 43 4.075 -3.068 -4.705 1.00 0.00 H new ATOM 0 HA TRP A 43 5.901 -0.898 -4.796 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.591 -0.959 -5.701 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.985 -0.878 -4.059 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.467 1.339 -6.766 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.451 3.829 -6.043 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.207 0.564 -1.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.944 5.245 -3.633 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.972 2.553 -0.449 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.320 4.831 -1.235 1.00 0.00 H new ATOM 617 N ILE A 44 4.877 -1.913 -1.876 1.00 0.00 N ATOM 618 CA ILE A 44 5.077 -1.777 -0.443 1.00 0.00 C ATOM 619 C ILE A 44 6.532 -2.106 -0.102 1.00 0.00 C ATOM 620 O ILE A 44 7.308 -1.217 0.245 1.00 0.00 O ATOM 621 CB ILE A 44 4.059 -2.624 0.323 1.00 0.00 C ATOM 622 CG1 ILE A 44 2.686 -1.948 0.341 1.00 0.00 C ATOM 623 CG2 ILE A 44 4.560 -2.941 1.734 1.00 0.00 C ATOM 624 CD1 ILE A 44 1.609 -2.908 0.852 1.00 0.00 C ATOM 0 H ILE A 44 4.333 -2.729 -2.155 1.00 0.00 H new ATOM 0 HA ILE A 44 4.901 -0.748 -0.130 1.00 0.00 H new ATOM 0 HB ILE A 44 3.944 -3.574 -0.199 1.00 0.00 H new ATOM 0 HG12 ILE A 44 2.721 -1.063 0.976 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.430 -1.610 -0.663 1.00 0.00 H new ATOM 0 HG21 ILE A 44 3.818 -3.544 2.257 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.498 -3.493 1.672 1.00 0.00 H new ATOM 0 HG23 ILE A 44 4.722 -2.012 2.280 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.643 -2.403 0.855 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.560 -3.780 0.200 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.855 -3.225 1.865 1.00 0.00 H new ATOM 636 N PHE A 45 6.857 -3.385 -0.213 1.00 0.00 N ATOM 637 CA PHE A 45 8.205 -3.843 0.079 1.00 0.00 C ATOM 638 C PHE A 45 9.246 -2.860 -0.460 1.00 0.00 C ATOM 639 O PHE A 45 10.225 -2.552 0.219 1.00 0.00 O ATOM 640 CB PHE A 45 8.382 -5.190 -0.623 1.00 0.00 C ATOM 641 CG PHE A 45 8.129 -6.400 0.279 1.00 0.00 C ATOM 642 CD1 PHE A 45 6.968 -6.494 0.981 1.00 0.00 C ATOM 643 CD2 PHE A 45 9.065 -7.381 0.380 1.00 0.00 C ATOM 644 CE1 PHE A 45 6.733 -7.616 1.819 1.00 0.00 C ATOM 645 CE2 PHE A 45 8.831 -8.503 1.218 1.00 0.00 C ATOM 646 CZ PHE A 45 7.669 -8.597 1.919 1.00 0.00 C ATOM 0 H PHE A 45 6.210 -4.119 -0.501 1.00 0.00 H new ATOM 0 HA PHE A 45 8.345 -3.925 1.157 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.703 -5.236 -1.475 1.00 0.00 H new ATOM 0 HB3 PHE A 45 9.395 -5.251 -1.020 1.00 0.00 H new ATOM 0 HD1 PHE A 45 6.224 -5.715 0.901 1.00 0.00 H new ATOM 0 HD2 PHE A 45 9.987 -7.307 -0.178 1.00 0.00 H new ATOM 0 HE1 PHE A 45 5.811 -7.690 2.377 1.00 0.00 H new ATOM 0 HE2 PHE A 45 9.575 -9.281 1.299 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.490 -9.451 2.555 1.00 0.00 H new ATOM 656 N SER A 46 9.000 -2.394 -1.676 1.00 0.00 N ATOM 657 CA SER A 46 9.905 -1.452 -2.313 1.00 0.00 C ATOM 658 C SER A 46 10.068 -0.208 -1.438 1.00 0.00 C ATOM 659 O SER A 46 11.187 0.239 -1.191 1.00 0.00 O ATOM 660 CB SER A 46 9.401 -1.060 -3.704 1.00 0.00 C ATOM 661 OG SER A 46 10.108 0.058 -4.232 1.00 0.00 O ATOM 0 H SER A 46 8.188 -2.651 -2.237 1.00 0.00 H new ATOM 0 HA SER A 46 10.875 -1.935 -2.429 1.00 0.00 H new ATOM 0 HB2 SER A 46 9.507 -1.908 -4.380 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.338 -0.825 -3.652 1.00 0.00 H new ATOM 0 HG SER A 46 9.758 0.276 -5.121 1.00 0.00 H new