USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 298 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 6 GLN : amide:sc= -3.41! C(o=-3.4!,f=-6.4!) USER MOD Single : A 16 THR OG1 : rot -79:sc= 1.41 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 -3.173 13.034 3.150 1.00 0.00 N ATOM 21 CA ALA A 2 -4.627 12.862 3.431 1.00 0.00 C ATOM 22 C ALA A 2 -5.326 12.222 2.229 1.00 0.00 C ATOM 23 O ALA A 2 -6.187 11.378 2.376 1.00 0.00 O ATOM 24 CB ALA A 2 -5.154 14.278 3.668 1.00 0.00 C ATOM 0 HA ALA A 2 -4.809 12.211 4.286 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -6.222 14.238 3.882 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -4.631 14.724 4.514 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -4.985 14.883 2.777 1.00 0.00 H new ATOM 30 N GLU A 3 -4.964 12.619 1.039 1.00 0.00 N ATOM 31 CA GLU A 3 -5.611 12.033 -0.171 1.00 0.00 C ATOM 32 C GLU A 3 -4.739 10.915 -0.749 1.00 0.00 C ATOM 33 O GLU A 3 -5.235 9.907 -1.213 1.00 0.00 O ATOM 34 CB GLU A 3 -5.723 13.194 -1.160 1.00 0.00 C ATOM 35 CG GLU A 3 -6.966 14.024 -0.833 1.00 0.00 C ATOM 36 CD GLU A 3 -6.646 15.511 -1.005 1.00 0.00 C ATOM 37 OE1 GLU A 3 -6.061 15.858 -2.018 1.00 0.00 O ATOM 38 OE2 GLU A 3 -6.993 16.277 -0.121 1.00 0.00 O ATOM 0 H GLU A 3 -4.250 13.323 0.852 1.00 0.00 H new ATOM 0 HA GLU A 3 -6.583 11.592 0.052 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.831 13.818 -1.107 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -5.785 12.813 -2.179 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -7.789 13.740 -1.489 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -7.290 13.827 0.189 1.00 0.00 H new ATOM 45 N GLU A 4 -3.446 11.084 -0.729 1.00 0.00 N ATOM 46 CA GLU A 4 -2.548 10.031 -1.278 1.00 0.00 C ATOM 47 C GLU A 4 -2.807 8.697 -0.576 1.00 0.00 C ATOM 48 O GLU A 4 -2.861 7.656 -1.199 1.00 0.00 O ATOM 49 CB GLU A 4 -1.131 10.525 -0.988 1.00 0.00 C ATOM 50 CG GLU A 4 -0.855 11.790 -1.803 1.00 0.00 C ATOM 51 CD GLU A 4 -0.596 11.411 -3.263 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.448 10.759 -3.845 1.00 0.00 O ATOM 53 OE2 GLU A 4 0.449 11.778 -3.774 1.00 0.00 O ATOM 0 H GLU A 4 -2.972 11.907 -0.356 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.710 9.865 -2.343 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.018 10.733 0.076 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.406 9.751 -1.241 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.705 12.470 -1.738 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.007 12.317 -1.395 1.00 0.00 H new ATOM 60 N ARG A 5 -2.970 8.721 0.719 1.00 0.00 N ATOM 61 CA ARG A 5 -3.228 7.452 1.458 1.00 0.00 C ATOM 62 C ARG A 5 -4.402 6.706 0.826 1.00 0.00 C ATOM 63 O ARG A 5 -4.396 5.497 0.714 1.00 0.00 O ATOM 64 CB ARG A 5 -3.570 7.884 2.884 1.00 0.00 C ATOM 65 CG ARG A 5 -2.359 8.574 3.515 1.00 0.00 C ATOM 66 CD ARG A 5 -2.768 9.205 4.848 1.00 0.00 C ATOM 67 NE ARG A 5 -2.549 8.136 5.862 1.00 0.00 N ATOM 68 CZ ARG A 5 -3.528 7.763 6.639 1.00 0.00 C ATOM 69 NH1 ARG A 5 -4.729 7.614 6.149 1.00 0.00 N ATOM 70 NH2 ARG A 5 -3.307 7.538 7.905 1.00 0.00 N ATOM 0 H ARG A 5 -2.936 9.562 1.296 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.372 6.778 1.433 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.424 8.562 2.875 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.858 7.017 3.478 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.557 7.852 3.673 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.971 9.339 2.842 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.167 10.087 5.068 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.810 9.525 4.830 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.633 7.696 5.949 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.901 7.789 5.159 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.495 7.322 6.756 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.368 7.654 8.287 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.073 7.246 8.512 1.00 0.00 H new ATOM 84 N GLN A 6 -5.406 7.421 0.408 1.00 0.00 N ATOM 85 CA GLN A 6 -6.580 6.761 -0.222 1.00 0.00 C ATOM 86 C GLN A 6 -6.176 6.167 -1.570 1.00 0.00 C ATOM 87 O GLN A 6 -6.280 4.978 -1.797 1.00 0.00 O ATOM 88 CB GLN A 6 -7.622 7.868 -0.417 1.00 0.00 C ATOM 89 CG GLN A 6 -7.605 8.821 0.781 1.00 0.00 C ATOM 90 CD GLN A 6 -7.441 8.023 2.076 1.00 0.00 C ATOM 91 OE1 GLN A 6 -6.469 8.190 2.787 1.00 0.00 O ATOM 92 NE2 GLN A 6 -8.356 7.158 2.415 1.00 0.00 N ATOM 0 H GLN A 6 -5.464 8.437 0.476 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.971 5.949 0.391 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.412 8.419 -1.334 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.614 7.430 -0.529 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.788 9.535 0.677 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.530 9.397 0.813 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -9.171 7.018 1.818 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.256 6.621 3.277 1.00 0.00 H new ATOM 101 N ASP A 7 -5.715 6.993 -2.467 1.00 0.00 N ATOM 102 CA ASP A 7 -5.300 6.490 -3.803 1.00 0.00 C ATOM 103 C ASP A 7 -4.019 5.663 -3.683 1.00 0.00 C ATOM 104 O ASP A 7 -3.982 4.502 -4.043 1.00 0.00 O ATOM 105 CB ASP A 7 -5.053 7.745 -4.641 1.00 0.00 C ATOM 106 CG ASP A 7 -4.345 7.359 -5.941 1.00 0.00 C ATOM 107 OD1 ASP A 7 -4.604 6.275 -6.435 1.00 0.00 O ATOM 108 OD2 ASP A 7 -3.555 8.156 -6.421 1.00 0.00 O ATOM 0 H ASP A 7 -5.608 7.998 -2.330 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.053 5.843 -4.252 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.999 8.239 -4.862 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.445 8.456 -4.081 1.00 0.00 H new ATOM 113 N ALA A 8 -2.968 6.249 -3.178 1.00 0.00 N ATOM 114 CA ALA A 8 -1.691 5.494 -3.035 1.00 0.00 C ATOM 115 C ALA A 8 -1.964 4.102 -2.462 1.00 0.00 C ATOM 116 O ALA A 8 -1.363 3.126 -2.865 1.00 0.00 O ATOM 117 CB ALA A 8 -0.844 6.319 -2.066 1.00 0.00 C ATOM 0 H ALA A 8 -2.938 7.217 -2.858 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.187 5.351 -3.991 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.115 5.825 -1.910 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.677 7.312 -2.483 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.365 6.409 -1.113 1.00 0.00 H new ATOM 123 N LEU A 9 -2.877 4.000 -1.535 1.00 0.00 N ATOM 124 CA LEU A 9 -3.195 2.668 -0.952 1.00 0.00 C ATOM 125 C LEU A 9 -3.787 1.784 -2.040 1.00 0.00 C ATOM 126 O LEU A 9 -3.253 0.741 -2.359 1.00 0.00 O ATOM 127 CB LEU A 9 -4.211 2.972 0.160 1.00 0.00 C ATOM 128 CG LEU A 9 -5.014 1.720 0.535 1.00 0.00 C ATOM 129 CD1 LEU A 9 -6.106 1.472 -0.505 1.00 0.00 C ATOM 130 CD2 LEU A 9 -4.090 0.507 0.608 1.00 0.00 C ATOM 0 H LEU A 9 -3.415 4.780 -1.158 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.329 2.138 -0.555 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.689 3.350 1.039 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.891 3.758 -0.170 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.475 1.876 1.510 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.672 0.581 -0.233 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.776 2.331 -0.541 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.650 1.326 -1.484 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.670 -0.377 0.875 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.617 0.351 -0.361 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.323 0.679 1.363 1.00 0.00 H new ATOM 142 N ARG A 10 -4.869 2.190 -2.636 1.00 0.00 N ATOM 143 CA ARG A 10 -5.442 1.359 -3.714 1.00 0.00 C ATOM 144 C ARG A 10 -4.369 1.116 -4.764 1.00 0.00 C ATOM 145 O ARG A 10 -4.228 0.026 -5.279 1.00 0.00 O ATOM 146 CB ARG A 10 -6.608 2.162 -4.262 1.00 0.00 C ATOM 147 CG ARG A 10 -7.807 1.929 -3.353 1.00 0.00 C ATOM 148 CD ARG A 10 -8.217 0.453 -3.423 1.00 0.00 C ATOM 149 NE ARG A 10 -8.849 0.293 -4.763 1.00 0.00 N ATOM 150 CZ ARG A 10 -9.362 -0.856 -5.109 1.00 0.00 C ATOM 151 NH1 ARG A 10 -10.400 -1.325 -4.472 1.00 0.00 N ATOM 152 NH2 ARG A 10 -8.839 -1.533 -6.094 1.00 0.00 N ATOM 0 H ARG A 10 -5.373 3.051 -2.424 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.784 0.381 -3.376 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -6.357 3.222 -4.298 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -6.837 1.854 -5.282 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -7.558 2.201 -2.327 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.638 2.564 -3.659 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -7.353 -0.203 -3.313 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.914 0.198 -2.625 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.881 1.081 -5.410 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.810 -0.794 -3.704 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.801 -2.223 -4.742 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.030 -1.164 -6.593 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.240 -2.431 -6.365 1.00 0.00 H new ATOM 166 N GLU A 11 -3.566 2.106 -5.051 1.00 0.00 N ATOM 167 CA GLU A 11 -2.472 1.880 -6.017 1.00 0.00 C ATOM 168 C GLU A 11 -1.698 0.678 -5.504 1.00 0.00 C ATOM 169 O GLU A 11 -1.271 -0.187 -6.244 1.00 0.00 O ATOM 170 CB GLU A 11 -1.615 3.143 -5.961 1.00 0.00 C ATOM 171 CG GLU A 11 -0.785 3.258 -7.241 1.00 0.00 C ATOM 172 CD GLU A 11 -1.716 3.480 -8.434 1.00 0.00 C ATOM 173 OE1 GLU A 11 -2.450 4.455 -8.415 1.00 0.00 O ATOM 174 OE2 GLU A 11 -1.680 2.672 -9.346 1.00 0.00 O ATOM 0 H GLU A 11 -3.625 3.046 -4.660 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.800 1.693 -7.039 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.251 4.021 -5.848 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.958 3.111 -5.092 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.080 4.085 -7.157 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.197 2.352 -7.389 1.00 0.00 H new ATOM 181 N PHE A 12 -1.560 0.614 -4.207 1.00 0.00 N ATOM 182 CA PHE A 12 -0.866 -0.527 -3.588 1.00 0.00 C ATOM 183 C PHE A 12 -1.771 -1.747 -3.671 1.00 0.00 C ATOM 184 O PHE A 12 -1.397 -2.787 -4.175 1.00 0.00 O ATOM 185 CB PHE A 12 -0.634 -0.122 -2.145 1.00 0.00 C ATOM 186 CG PHE A 12 0.388 -1.042 -1.529 1.00 0.00 C ATOM 187 CD1 PHE A 12 1.390 -1.604 -2.325 1.00 0.00 C ATOM 188 CD2 PHE A 12 0.327 -1.344 -0.167 1.00 0.00 C ATOM 189 CE1 PHE A 12 2.330 -2.467 -1.761 1.00 0.00 C ATOM 190 CE2 PHE A 12 1.272 -2.205 0.401 1.00 0.00 C ATOM 191 CZ PHE A 12 2.275 -2.768 -0.400 1.00 0.00 C ATOM 0 H PHE A 12 -1.906 1.316 -3.552 1.00 0.00 H new ATOM 0 HA PHE A 12 0.075 -0.775 -4.079 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.288 0.910 -2.096 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.569 -0.171 -1.586 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.437 -1.370 -3.378 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.449 -0.913 0.448 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.101 -2.903 -2.379 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.229 -2.436 1.455 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.005 -3.434 0.036 1.00 0.00 H new ATOM 201 N VAL A 13 -2.982 -1.617 -3.212 1.00 0.00 N ATOM 202 CA VAL A 13 -3.914 -2.764 -3.313 1.00 0.00 C ATOM 203 C VAL A 13 -3.983 -3.174 -4.774 1.00 0.00 C ATOM 204 O VAL A 13 -4.309 -4.292 -5.113 1.00 0.00 O ATOM 205 CB VAL A 13 -5.259 -2.247 -2.816 1.00 0.00 C ATOM 206 CG1 VAL A 13 -6.334 -3.312 -3.041 1.00 0.00 C ATOM 207 CG2 VAL A 13 -5.147 -1.940 -1.324 1.00 0.00 C ATOM 0 H VAL A 13 -3.361 -0.776 -2.777 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.607 -3.632 -2.729 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.533 -1.344 -3.361 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.295 -2.940 -2.685 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.404 -3.539 -4.105 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.070 -4.217 -2.494 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.104 -1.569 -0.956 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.878 -2.848 -0.785 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.379 -1.183 -1.165 1.00 0.00 H new ATOM 217 N ALA A 14 -3.643 -2.266 -5.643 1.00 0.00 N ATOM 218 CA ALA A 14 -3.644 -2.577 -7.084 1.00 0.00 C ATOM 219 C ALA A 14 -2.368 -3.343 -7.417 1.00 0.00 C ATOM 220 O ALA A 14 -2.325 -4.123 -8.349 1.00 0.00 O ATOM 221 CB ALA A 14 -3.659 -1.221 -7.786 1.00 0.00 C ATOM 0 H ALA A 14 -3.363 -1.314 -5.407 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.492 -3.189 -7.391 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.661 -1.370 -8.866 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.553 -0.670 -7.495 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.774 -0.653 -7.500 1.00 0.00 H new ATOM 227 N VAL A 15 -1.323 -3.130 -6.658 1.00 0.00 N ATOM 228 CA VAL A 15 -0.058 -3.852 -6.938 1.00 0.00 C ATOM 229 C VAL A 15 0.120 -5.019 -5.980 1.00 0.00 C ATOM 230 O VAL A 15 0.504 -6.106 -6.361 1.00 0.00 O ATOM 231 CB VAL A 15 1.050 -2.836 -6.714 1.00 0.00 C ATOM 232 CG1 VAL A 15 1.079 -2.414 -5.252 1.00 0.00 C ATOM 233 CG2 VAL A 15 2.386 -3.476 -7.067 1.00 0.00 C ATOM 0 H VAL A 15 -1.296 -2.491 -5.863 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.051 -4.258 -7.950 1.00 0.00 H new ATOM 0 HB VAL A 15 0.870 -1.962 -7.340 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.876 -1.686 -5.099 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.122 -1.967 -4.983 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.260 -3.287 -4.625 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.188 -2.755 -6.910 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.551 -4.347 -6.432 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.376 -3.785 -8.112 1.00 0.00 H new ATOM 243 N THR A 16 -0.153 -4.790 -4.737 1.00 0.00 N ATOM 244 CA THR A 16 -0.002 -5.867 -3.730 1.00 0.00 C ATOM 245 C THR A 16 -1.323 -6.625 -3.615 1.00 0.00 C ATOM 246 O THR A 16 -1.392 -7.700 -3.055 1.00 0.00 O ATOM 247 CB THR A 16 0.367 -5.127 -2.440 1.00 0.00 C ATOM 248 OG1 THR A 16 1.663 -5.528 -2.022 1.00 0.00 O ATOM 249 CG2 THR A 16 -0.633 -5.433 -1.341 1.00 0.00 C ATOM 0 H THR A 16 -0.477 -3.896 -4.369 1.00 0.00 H new ATOM 0 HA THR A 16 0.755 -6.611 -3.978 1.00 0.00 H new ATOM 0 HB THR A 16 0.353 -4.055 -2.636 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.607 -6.397 -1.572 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.352 -4.898 -0.434 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.628 -5.117 -1.656 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.639 -6.505 -1.142 1.00 0.00 H new ATOM 257 N GLY A 17 -2.373 -6.072 -4.154 1.00 0.00 N ATOM 258 CA GLY A 17 -3.685 -6.756 -4.087 1.00 0.00 C ATOM 259 C GLY A 17 -4.100 -6.892 -2.628 1.00 0.00 C ATOM 260 O GLY A 17 -4.951 -7.689 -2.288 1.00 0.00 O ATOM 0 H GLY A 17 -2.375 -5.174 -4.638 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.434 -6.189 -4.640 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.621 -7.739 -4.553 1.00 0.00 H new ATOM 264 N ALA A 18 -3.503 -6.125 -1.756 1.00 0.00 N ATOM 265 CA ALA A 18 -3.883 -6.239 -0.318 1.00 0.00 C ATOM 266 C ALA A 18 -5.255 -5.617 -0.077 1.00 0.00 C ATOM 267 O ALA A 18 -6.001 -5.346 -0.997 1.00 0.00 O ATOM 268 CB ALA A 18 -2.824 -5.476 0.474 1.00 0.00 C ATOM 0 H ALA A 18 -2.782 -5.436 -1.971 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.935 -7.284 -0.013 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.057 -5.529 1.538 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.845 -5.920 0.294 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.813 -4.433 0.156 1.00 0.00 H new ATOM 274 N GLU A 19 -5.585 -5.379 1.160 1.00 0.00 N ATOM 275 CA GLU A 19 -6.885 -4.768 1.485 1.00 0.00 C ATOM 276 C GLU A 19 -6.668 -3.311 1.872 1.00 0.00 C ATOM 277 O GLU A 19 -5.723 -2.988 2.564 1.00 0.00 O ATOM 278 CB GLU A 19 -7.406 -5.571 2.681 1.00 0.00 C ATOM 279 CG GLU A 19 -8.034 -4.633 3.709 1.00 0.00 C ATOM 280 CD GLU A 19 -8.489 -5.437 4.929 1.00 0.00 C ATOM 281 OE1 GLU A 19 -7.630 -5.895 5.666 1.00 0.00 O ATOM 282 OE2 GLU A 19 -9.687 -5.581 5.105 1.00 0.00 O ATOM 0 H GLU A 19 -4.995 -5.588 1.966 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.587 -4.786 0.651 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.143 -6.301 2.346 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.589 -6.129 3.138 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.313 -3.873 4.010 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.883 -4.110 3.268 1.00 0.00 H new ATOM 289 N GLU A 20 -7.531 -2.429 1.451 1.00 0.00 N ATOM 290 CA GLU A 20 -7.355 -1.000 1.830 1.00 0.00 C ATOM 291 C GLU A 20 -6.708 -0.936 3.208 1.00 0.00 C ATOM 292 O GLU A 20 -5.781 -0.190 3.450 1.00 0.00 O ATOM 293 CB GLU A 20 -8.767 -0.415 1.898 1.00 0.00 C ATOM 294 CG GLU A 20 -9.793 -1.541 2.019 1.00 0.00 C ATOM 295 CD GLU A 20 -11.063 -1.009 2.684 1.00 0.00 C ATOM 296 OE1 GLU A 20 -10.941 -0.328 3.689 1.00 0.00 O ATOM 297 OE2 GLU A 20 -12.136 -1.293 2.178 1.00 0.00 O ATOM 0 H GLU A 20 -8.342 -2.633 0.867 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.728 -0.455 1.124 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.850 0.258 2.752 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.968 0.177 1.005 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.027 -1.941 1.032 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.380 -2.362 2.605 1.00 0.00 H new ATOM 304 N ASP A 21 -7.216 -1.722 4.108 1.00 0.00 N ATOM 305 CA ASP A 21 -6.676 -1.745 5.491 1.00 0.00 C ATOM 306 C ASP A 21 -5.378 -2.556 5.593 1.00 0.00 C ATOM 307 O ASP A 21 -4.469 -2.172 6.300 1.00 0.00 O ATOM 308 CB ASP A 21 -7.778 -2.386 6.337 1.00 0.00 C ATOM 309 CG ASP A 21 -8.058 -1.511 7.559 1.00 0.00 C ATOM 310 OD1 ASP A 21 -7.893 -0.307 7.452 1.00 0.00 O ATOM 311 OD2 ASP A 21 -8.434 -2.060 8.582 1.00 0.00 O ATOM 0 H ASP A 21 -7.995 -2.360 3.942 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.420 -0.740 5.827 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.685 -2.502 5.744 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.474 -3.384 6.653 1.00 0.00 H new ATOM 316 N ARG A 22 -5.263 -3.665 4.909 1.00 0.00 N ATOM 317 CA ARG A 22 -4.017 -4.443 5.008 1.00 0.00 C ATOM 318 C ARG A 22 -2.849 -3.586 4.552 1.00 0.00 C ATOM 319 O ARG A 22 -1.893 -3.379 5.272 1.00 0.00 O ATOM 320 CB ARG A 22 -4.254 -5.600 4.061 1.00 0.00 C ATOM 321 CG ARG A 22 -3.873 -6.896 4.754 1.00 0.00 C ATOM 322 CD ARG A 22 -2.351 -7.053 4.755 1.00 0.00 C ATOM 323 NE ARG A 22 -2.112 -8.475 5.130 1.00 0.00 N ATOM 324 CZ ARG A 22 -2.039 -9.391 4.203 1.00 0.00 C ATOM 325 NH1 ARG A 22 -1.441 -9.131 3.073 1.00 0.00 N ATOM 326 NH2 ARG A 22 -2.563 -10.569 4.407 1.00 0.00 N ATOM 0 H ARG A 22 -5.978 -4.054 4.294 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.779 -4.777 6.018 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.301 -5.629 3.758 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.663 -5.471 3.154 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.249 -6.896 5.777 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.335 -7.741 4.244 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.930 -6.827 3.775 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.884 -6.373 5.467 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.005 -8.733 6.111 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.030 -8.211 2.913 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.384 -9.848 2.349 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.029 -10.774 5.291 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.506 -11.285 3.683 1.00 0.00 H new ATOM 340 N ALA A 23 -2.937 -3.060 3.370 1.00 0.00 N ATOM 341 CA ALA A 23 -1.851 -2.186 2.877 1.00 0.00 C ATOM 342 C ALA A 23 -1.648 -1.057 3.862 1.00 0.00 C ATOM 343 O ALA A 23 -0.561 -0.833 4.332 1.00 0.00 O ATOM 344 CB ALA A 23 -2.342 -1.674 1.530 1.00 0.00 C ATOM 0 H ALA A 23 -3.715 -3.198 2.724 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.894 -2.696 2.773 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.590 -1.015 1.095 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.516 -2.517 0.862 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.272 -1.123 1.667 1.00 0.00 H new ATOM 350 N ARG A 24 -2.687 -0.363 4.205 1.00 0.00 N ATOM 351 CA ARG A 24 -2.534 0.746 5.176 1.00 0.00 C ATOM 352 C ARG A 24 -1.698 0.293 6.367 1.00 0.00 C ATOM 353 O ARG A 24 -0.921 1.052 6.920 1.00 0.00 O ATOM 354 CB ARG A 24 -3.956 1.082 5.621 1.00 0.00 C ATOM 355 CG ARG A 24 -4.062 2.576 5.920 1.00 0.00 C ATOM 356 CD ARG A 24 -5.274 2.832 6.820 1.00 0.00 C ATOM 357 NE ARG A 24 -6.230 3.593 5.969 1.00 0.00 N ATOM 358 CZ ARG A 24 -7.448 3.806 6.385 1.00 0.00 C ATOM 359 NH1 ARG A 24 -7.781 3.511 7.613 1.00 0.00 N ATOM 360 NH2 ARG A 24 -8.335 4.315 5.575 1.00 0.00 N ATOM 0 H ARG A 24 -3.634 -0.514 3.857 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.027 1.607 4.740 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.666 0.806 4.842 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.216 0.504 6.508 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.152 2.925 6.409 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.160 3.138 4.991 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.713 1.897 7.167 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.995 3.401 7.706 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.932 3.948 5.060 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.088 3.114 8.248 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.734 3.678 7.937 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.076 4.547 4.616 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.287 4.481 5.901 1.00 0.00 H new ATOM 374 N PHE A 25 -1.841 -0.941 6.759 1.00 0.00 N ATOM 375 CA PHE A 25 -1.056 -1.440 7.916 1.00 0.00 C ATOM 376 C PHE A 25 0.424 -1.426 7.573 1.00 0.00 C ATOM 377 O PHE A 25 1.219 -0.728 8.182 1.00 0.00 O ATOM 378 CB PHE A 25 -1.542 -2.873 8.138 1.00 0.00 C ATOM 379 CG PHE A 25 -2.115 -3.001 9.528 1.00 0.00 C ATOM 380 CD1 PHE A 25 -3.281 -2.306 9.873 1.00 0.00 C ATOM 381 CD2 PHE A 25 -1.480 -3.815 10.475 1.00 0.00 C ATOM 382 CE1 PHE A 25 -3.811 -2.425 11.163 1.00 0.00 C ATOM 383 CE2 PHE A 25 -2.011 -3.935 11.764 1.00 0.00 C ATOM 384 CZ PHE A 25 -3.177 -3.239 12.109 1.00 0.00 C ATOM 0 H PHE A 25 -2.466 -1.623 6.329 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.188 -0.827 8.807 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -2.298 -3.131 7.396 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.716 -3.573 8.008 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.771 -1.678 9.144 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.580 -4.350 10.210 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -4.710 -1.888 11.429 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.522 -4.564 12.493 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.586 -3.330 13.104 1.00 0.00 H new ATOM 394 N PHE A 26 0.803 -2.183 6.594 1.00 0.00 N ATOM 395 CA PHE A 26 2.224 -2.206 6.220 1.00 0.00 C ATOM 396 C PHE A 26 2.511 -1.120 5.184 1.00 0.00 C ATOM 397 O PHE A 26 3.651 -0.786 4.918 1.00 0.00 O ATOM 398 CB PHE A 26 2.525 -3.635 5.751 1.00 0.00 C ATOM 399 CG PHE A 26 2.013 -3.932 4.364 1.00 0.00 C ATOM 400 CD1 PHE A 26 0.658 -4.211 4.150 1.00 0.00 C ATOM 401 CD2 PHE A 26 2.916 -3.990 3.300 1.00 0.00 C ATOM 402 CE1 PHE A 26 0.209 -4.538 2.864 1.00 0.00 C ATOM 403 CE2 PHE A 26 2.470 -4.325 2.020 1.00 0.00 C ATOM 404 CZ PHE A 26 1.118 -4.597 1.798 1.00 0.00 C ATOM 0 H PHE A 26 0.191 -2.783 6.041 1.00 0.00 H new ATOM 0 HA PHE A 26 2.889 -1.972 7.052 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.603 -3.798 5.775 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.081 -4.341 6.453 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.039 -4.174 4.974 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.961 -3.775 3.468 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.837 -4.745 2.694 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.171 -4.374 1.200 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.773 -4.852 0.807 1.00 0.00 H new ATOM 414 N LEU A 27 1.484 -0.502 4.658 1.00 0.00 N ATOM 415 CA LEU A 27 1.710 0.625 3.716 1.00 0.00 C ATOM 416 C LEU A 27 2.491 1.672 4.484 1.00 0.00 C ATOM 417 O LEU A 27 3.620 1.997 4.182 1.00 0.00 O ATOM 418 CB LEU A 27 0.326 1.198 3.404 1.00 0.00 C ATOM 419 CG LEU A 27 -0.054 0.966 1.951 1.00 0.00 C ATOM 420 CD1 LEU A 27 -1.500 1.411 1.754 1.00 0.00 C ATOM 421 CD2 LEU A 27 0.848 1.803 1.050 1.00 0.00 C ATOM 0 H LEU A 27 0.507 -0.730 4.841 1.00 0.00 H new ATOM 0 HA LEU A 27 2.235 0.327 2.808 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.416 0.735 4.054 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.316 2.267 3.618 1.00 0.00 H new ATOM 0 HG LEU A 27 0.059 -0.089 1.700 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.791 1.252 0.716 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.152 0.830 2.407 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.592 2.469 1.999 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.576 1.637 0.008 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.727 2.859 1.293 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.887 1.512 1.204 1.00 0.00 H new ATOM 433 N GLU A 28 1.862 2.180 5.507 1.00 0.00 N ATOM 434 CA GLU A 28 2.495 3.203 6.367 1.00 0.00 C ATOM 435 C GLU A 28 3.732 2.633 7.038 1.00 0.00 C ATOM 436 O GLU A 28 4.776 3.253 7.076 1.00 0.00 O ATOM 437 CB GLU A 28 1.419 3.526 7.386 1.00 0.00 C ATOM 438 CG GLU A 28 1.314 2.397 8.403 1.00 0.00 C ATOM 439 CD GLU A 28 0.271 2.754 9.463 1.00 0.00 C ATOM 440 OE1 GLU A 28 -0.789 3.229 9.087 1.00 0.00 O ATOM 441 OE2 GLU A 28 0.548 2.548 10.633 1.00 0.00 O ATOM 0 H GLU A 28 0.916 1.919 5.784 1.00 0.00 H new ATOM 0 HA GLU A 28 2.828 4.084 5.818 1.00 0.00 H new ATOM 0 HB2 GLU A 28 1.654 4.462 7.892 1.00 0.00 H new ATOM 0 HB3 GLU A 28 0.461 3.666 6.885 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.036 1.469 7.903 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.282 2.228 8.874 1.00 0.00 H new ATOM 448 N SER A 29 3.625 1.449 7.548 1.00 0.00 N ATOM 449 CA SER A 29 4.801 0.819 8.199 1.00 0.00 C ATOM 450 C SER A 29 6.041 1.107 7.356 1.00 0.00 C ATOM 451 O SER A 29 7.126 1.313 7.862 1.00 0.00 O ATOM 452 CB SER A 29 4.486 -0.662 8.204 1.00 0.00 C ATOM 453 OG SER A 29 5.198 -1.297 9.258 1.00 0.00 O ATOM 0 H SER A 29 2.775 0.886 7.544 1.00 0.00 H new ATOM 0 HA SER A 29 4.993 1.191 9.205 1.00 0.00 H new ATOM 0 HB2 SER A 29 3.414 -0.816 8.331 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.760 -1.106 7.247 1.00 0.00 H new ATOM 0 HG SER A 29 4.992 -2.255 9.261 1.00 0.00 H new ATOM 459 N ALA A 30 5.867 1.130 6.065 1.00 0.00 N ATOM 460 CA ALA A 30 7.004 1.410 5.155 1.00 0.00 C ATOM 461 C ALA A 30 6.866 2.808 4.533 1.00 0.00 C ATOM 462 O ALA A 30 7.662 3.214 3.710 1.00 0.00 O ATOM 463 CB ALA A 30 6.912 0.336 4.074 1.00 0.00 C ATOM 0 H ALA A 30 4.975 0.965 5.599 1.00 0.00 H new ATOM 0 HA ALA A 30 7.961 1.392 5.676 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.721 0.472 3.356 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.995 -0.650 4.532 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.954 0.418 3.560 1.00 0.00 H new ATOM 469 N GLY A 31 5.856 3.543 4.918 1.00 0.00 N ATOM 470 CA GLY A 31 5.654 4.904 4.354 1.00 0.00 C ATOM 471 C GLY A 31 4.756 4.806 3.120 1.00 0.00 C ATOM 472 O GLY A 31 5.052 5.351 2.076 1.00 0.00 O ATOM 0 H GLY A 31 5.159 3.254 5.604 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.199 5.556 5.099 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.614 5.346 4.087 1.00 0.00 H new ATOM 476 N TRP A 32 3.669 4.096 3.244 1.00 0.00 N ATOM 477 CA TRP A 32 2.737 3.907 2.119 1.00 0.00 C ATOM 478 C TRP A 32 3.509 3.834 0.815 1.00 0.00 C ATOM 479 O TRP A 32 3.034 4.217 -0.235 1.00 0.00 O ATOM 480 CB TRP A 32 1.812 5.103 2.146 1.00 0.00 C ATOM 481 CG TRP A 32 1.256 5.294 3.515 1.00 0.00 C ATOM 482 CD1 TRP A 32 1.950 5.704 4.598 1.00 0.00 C ATOM 483 CD2 TRP A 32 -0.115 5.093 3.955 1.00 0.00 C ATOM 484 NE1 TRP A 32 1.091 5.756 5.682 1.00 0.00 N ATOM 485 CE2 TRP A 32 -0.194 5.391 5.331 1.00 0.00 C ATOM 486 CE3 TRP A 32 -1.284 4.681 3.293 1.00 0.00 C ATOM 487 CZ2 TRP A 32 -1.395 5.283 6.029 1.00 0.00 C ATOM 488 CZ3 TRP A 32 -2.496 4.575 3.992 1.00 0.00 C ATOM 489 CH2 TRP A 32 -2.550 4.875 5.358 1.00 0.00 C ATOM 0 H TRP A 32 3.389 3.630 4.107 1.00 0.00 H new ATOM 0 HA TRP A 32 2.172 2.978 2.202 1.00 0.00 H new ATOM 0 HB2 TRP A 32 2.353 5.997 1.838 1.00 0.00 H new ATOM 0 HB3 TRP A 32 1.000 4.960 1.433 1.00 0.00 H new ATOM 0 HD1 TRP A 32 3.001 5.951 4.616 1.00 0.00 H new ATOM 0 HE1 TRP A 32 1.372 6.030 6.623 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -1.249 4.444 2.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -1.433 5.514 7.083 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.390 4.261 3.474 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -3.484 4.791 5.893 1.00 0.00 H new ATOM 500 N ASP A 33 4.701 3.333 0.887 1.00 0.00 N ATOM 501 CA ASP A 33 5.531 3.215 -0.339 1.00 0.00 C ATOM 502 C ASP A 33 5.213 1.901 -1.055 1.00 0.00 C ATOM 503 O ASP A 33 4.729 0.960 -0.459 1.00 0.00 O ATOM 504 CB ASP A 33 6.972 3.225 0.159 1.00 0.00 C ATOM 505 CG ASP A 33 7.890 3.760 -0.942 1.00 0.00 C ATOM 506 OD1 ASP A 33 7.385 4.065 -2.010 1.00 0.00 O ATOM 507 OD2 ASP A 33 9.081 3.855 -0.698 1.00 0.00 O ATOM 0 H ASP A 33 5.141 2.998 1.744 1.00 0.00 H new ATOM 0 HA ASP A 33 5.345 4.019 -1.051 1.00 0.00 H new ATOM 0 HB2 ASP A 33 7.055 3.847 1.050 1.00 0.00 H new ATOM 0 HB3 ASP A 33 7.277 2.218 0.443 1.00 0.00 H new ATOM 512 N LEU A 34 5.468 1.835 -2.329 1.00 0.00 N ATOM 513 CA LEU A 34 5.167 0.587 -3.086 1.00 0.00 C ATOM 514 C LEU A 34 6.364 -0.372 -3.036 1.00 0.00 C ATOM 515 O LEU A 34 6.272 -1.465 -2.518 1.00 0.00 O ATOM 516 CB LEU A 34 4.905 1.050 -4.523 1.00 0.00 C ATOM 517 CG LEU A 34 3.560 1.789 -4.613 1.00 0.00 C ATOM 518 CD1 LEU A 34 2.420 0.777 -4.757 1.00 0.00 C ATOM 519 CD2 LEU A 34 3.332 2.625 -3.350 1.00 0.00 C ATOM 0 H LEU A 34 5.872 2.591 -2.882 1.00 0.00 H new ATOM 0 HA LEU A 34 4.317 0.047 -2.669 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.710 1.707 -4.852 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.900 0.190 -5.193 1.00 0.00 H new ATOM 0 HG LEU A 34 3.580 2.446 -5.483 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.469 1.306 -4.820 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.568 0.188 -5.662 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.410 0.115 -3.891 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.376 3.144 -3.425 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.323 1.971 -2.478 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.135 3.355 -3.247 1.00 0.00 H new ATOM 531 N GLN A 35 7.485 0.030 -3.573 1.00 0.00 N ATOM 532 CA GLN A 35 8.686 -0.860 -3.563 1.00 0.00 C ATOM 533 C GLN A 35 8.959 -1.392 -2.151 1.00 0.00 C ATOM 534 O GLN A 35 9.328 -2.536 -1.969 1.00 0.00 O ATOM 535 CB GLN A 35 9.837 0.033 -4.030 1.00 0.00 C ATOM 536 CG GLN A 35 9.770 0.199 -5.549 1.00 0.00 C ATOM 537 CD GLN A 35 10.993 0.981 -6.031 1.00 0.00 C ATOM 538 OE1 GLN A 35 11.288 2.046 -5.524 1.00 0.00 O ATOM 539 NE2 GLN A 35 11.724 0.494 -6.997 1.00 0.00 N ATOM 0 H GLN A 35 7.623 0.937 -4.019 1.00 0.00 H new ATOM 0 HA GLN A 35 8.553 -1.733 -4.202 1.00 0.00 H new ATOM 0 HB2 GLN A 35 9.776 1.007 -3.544 1.00 0.00 H new ATOM 0 HB3 GLN A 35 10.792 -0.407 -3.743 1.00 0.00 H new ATOM 0 HG2 GLN A 35 9.737 -0.778 -6.031 1.00 0.00 H new ATOM 0 HG3 GLN A 35 8.856 0.724 -5.828 1.00 0.00 H new ATOM 0 HE21 GLN A 35 11.477 -0.399 -7.423 1.00 0.00 H new ATOM 0 HE22 GLN A 35 12.542 1.007 -7.326 1.00 0.00 H new ATOM 548 N ILE A 36 8.774 -0.574 -1.153 1.00 0.00 N ATOM 549 CA ILE A 36 9.014 -1.034 0.252 1.00 0.00 C ATOM 550 C ILE A 36 7.882 -1.945 0.676 1.00 0.00 C ATOM 551 O ILE A 36 8.033 -3.143 0.834 1.00 0.00 O ATOM 552 CB ILE A 36 8.960 0.224 1.118 1.00 0.00 C ATOM 553 CG1 ILE A 36 9.386 1.433 0.303 1.00 0.00 C ATOM 554 CG2 ILE A 36 9.858 0.061 2.336 1.00 0.00 C ATOM 555 CD1 ILE A 36 10.681 1.121 -0.452 1.00 0.00 C ATOM 0 H ILE A 36 8.467 0.394 -1.245 1.00 0.00 H new ATOM 0 HA ILE A 36 9.962 -1.565 0.344 1.00 0.00 H new ATOM 0 HB ILE A 36 7.936 0.376 1.460 1.00 0.00 H new ATOM 0 HG12 ILE A 36 8.600 1.703 -0.402 1.00 0.00 H new ATOM 0 HG13 ILE A 36 9.535 2.291 0.959 1.00 0.00 H new ATOM 0 HG21 ILE A 36 9.812 0.963 2.946 1.00 0.00 H new ATOM 0 HG22 ILE A 36 9.521 -0.792 2.925 1.00 0.00 H new ATOM 0 HG23 ILE A 36 10.885 -0.105 2.011 1.00 0.00 H new ATOM 0 HD11 ILE A 36 10.981 1.992 -1.035 1.00 0.00 H new ATOM 0 HD12 ILE A 36 11.467 0.873 0.261 1.00 0.00 H new ATOM 0 HD13 ILE A 36 10.518 0.276 -1.121 1.00 0.00 H new ATOM 567 N ALA A 37 6.741 -1.360 0.856 1.00 0.00 N ATOM 568 CA ALA A 37 5.556 -2.158 1.269 1.00 0.00 C ATOM 569 C ALA A 37 5.497 -3.428 0.425 1.00 0.00 C ATOM 570 O ALA A 37 5.183 -4.499 0.907 1.00 0.00 O ATOM 571 CB ALA A 37 4.350 -1.259 0.996 1.00 0.00 C ATOM 0 H ALA A 37 6.573 -0.361 0.736 1.00 0.00 H new ATOM 0 HA ALA A 37 5.588 -2.461 2.316 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.436 -1.782 1.277 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.439 -0.343 1.581 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.314 -1.010 -0.065 1.00 0.00 H new ATOM 577 N LEU A 38 5.820 -3.315 -0.833 1.00 0.00 N ATOM 578 CA LEU A 38 5.804 -4.515 -1.713 1.00 0.00 C ATOM 579 C LEU A 38 6.829 -5.530 -1.210 1.00 0.00 C ATOM 580 O LEU A 38 6.523 -6.688 -1.004 1.00 0.00 O ATOM 581 CB LEU A 38 6.193 -4.007 -3.103 1.00 0.00 C ATOM 582 CG LEU A 38 4.991 -3.329 -3.761 1.00 0.00 C ATOM 583 CD1 LEU A 38 5.414 -2.729 -5.104 1.00 0.00 C ATOM 584 CD2 LEU A 38 3.887 -4.363 -3.991 1.00 0.00 C ATOM 0 H LEU A 38 6.094 -2.445 -1.289 1.00 0.00 H new ATOM 0 HA LEU A 38 4.832 -5.007 -1.726 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.021 -3.303 -3.024 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.537 -4.837 -3.720 1.00 0.00 H new ATOM 0 HG LEU A 38 4.620 -2.537 -3.111 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.557 -2.246 -5.573 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.202 -1.993 -4.942 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.785 -3.520 -5.755 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.029 -3.881 -4.460 1.00 0.00 H new ATOM 0 HD22 LEU A 38 4.259 -5.154 -4.642 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.585 -4.791 -3.035 1.00 0.00 H new ATOM 596 N ALA A 39 8.046 -5.101 -1.004 1.00 0.00 N ATOM 597 CA ALA A 39 9.088 -6.039 -0.505 1.00 0.00 C ATOM 598 C ALA A 39 8.501 -6.913 0.603 1.00 0.00 C ATOM 599 O ALA A 39 8.660 -8.117 0.608 1.00 0.00 O ATOM 600 CB ALA A 39 10.200 -5.145 0.045 1.00 0.00 C ATOM 0 H ALA A 39 8.361 -4.143 -1.160 1.00 0.00 H new ATOM 0 HA ALA A 39 9.459 -6.707 -1.283 1.00 0.00 H new ATOM 0 HB1 ALA A 39 11.008 -5.766 0.433 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.583 -4.508 -0.752 1.00 0.00 H new ATOM 0 HB3 ALA A 39 9.803 -4.523 0.847 1.00 0.00 H new ATOM 606 N SER A 40 7.814 -6.315 1.538 1.00 0.00 N ATOM 607 CA SER A 40 7.210 -7.116 2.637 1.00 0.00 C ATOM 608 C SER A 40 6.269 -8.163 2.050 1.00 0.00 C ATOM 609 O SER A 40 6.492 -9.351 2.175 1.00 0.00 O ATOM 610 CB SER A 40 6.443 -6.112 3.496 1.00 0.00 C ATOM 611 OG SER A 40 7.102 -5.962 4.746 1.00 0.00 O ATOM 0 H SER A 40 7.646 -5.310 1.587 1.00 0.00 H new ATOM 0 HA SER A 40 7.957 -7.649 3.225 1.00 0.00 H new ATOM 0 HB2 SER A 40 6.383 -5.151 2.986 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.420 -6.455 3.650 1.00 0.00 H new ATOM 0 HG SER A 40 6.613 -5.317 5.298 1.00 0.00 H new ATOM 617 N PHE A 41 5.234 -7.733 1.388 1.00 0.00 N ATOM 618 CA PHE A 41 4.300 -8.675 0.768 1.00 0.00 C ATOM 619 C PHE A 41 5.062 -9.847 0.161 1.00 0.00 C ATOM 620 O PHE A 41 4.649 -10.987 0.234 1.00 0.00 O ATOM 621 CB PHE A 41 3.691 -7.816 -0.315 1.00 0.00 C ATOM 622 CG PHE A 41 2.212 -7.805 -0.148 1.00 0.00 C ATOM 623 CD1 PHE A 41 1.679 -7.160 0.956 1.00 0.00 C ATOM 624 CD2 PHE A 41 1.379 -8.424 -1.083 1.00 0.00 C ATOM 625 CE1 PHE A 41 0.310 -7.123 1.144 1.00 0.00 C ATOM 626 CE2 PHE A 41 -0.007 -8.386 -0.900 1.00 0.00 C ATOM 627 CZ PHE A 41 -0.543 -7.733 0.218 1.00 0.00 C ATOM 0 H PHE A 41 5.002 -6.749 1.255 1.00 0.00 H new ATOM 0 HA PHE A 41 3.573 -9.113 1.452 1.00 0.00 H new ATOM 0 HB2 PHE A 41 4.084 -6.801 -0.257 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.956 -8.205 -1.298 1.00 0.00 H new ATOM 0 HD1 PHE A 41 2.334 -6.685 1.671 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.802 -8.928 -1.940 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.102 -6.622 2.008 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.662 -8.858 -1.618 1.00 0.00 H new ATOM 0 HZ PHE A 41 -1.613 -7.701 0.365 1.00 0.00 H new