USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 377 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= -2.2! (180deg=-2.2!) USER MOD Single : A 12 ASN : amide:sc= -0.243 K(o=-0.24,f=-2.8!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 79:sc= 0.00121 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 162:sc= -0.452 (180deg=-1.78!) USER MOD Single : A 44 LYS NZ :NH3+ 167:sc= -0.242 (180deg=-0.75) USER MOD Single : A 46 THR OG1 : rot -59:sc= 1.17 USER MOD Single : A 47 SER OG : rot -59:sc= 0.246 USER MOD Single : A 48 LYS NZ :NH3+ 173:sc= -0.164 (180deg=-0.234) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.493 7.175 -10.020 1.00 0.00 N ATOM 2 CA ALA A 1 15.582 6.532 -11.008 1.00 0.00 C ATOM 3 C ALA A 1 14.326 6.031 -10.307 1.00 0.00 C ATOM 4 O ALA A 1 14.171 4.832 -10.076 1.00 0.00 O ATOM 5 CB ALA A 1 16.279 5.363 -11.712 1.00 0.00 C ATOM 0 H1 ALA A 1 17.348 7.514 -10.506 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.008 7.978 -9.572 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.760 6.482 -9.292 1.00 0.00 H new ATOM 0 HA ALA A 1 15.310 7.276 -11.756 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.594 4.909 -12.429 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.163 5.728 -12.236 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.577 4.619 -10.973 1.00 0.00 H new ATOM 13 N GLU A 2 13.432 6.957 -9.974 1.00 0.00 N ATOM 14 CA GLU A 2 12.186 6.619 -9.301 1.00 0.00 C ATOM 15 C GLU A 2 11.399 7.884 -8.979 1.00 0.00 C ATOM 16 O GLU A 2 11.794 8.670 -8.117 1.00 0.00 O ATOM 17 CB GLU A 2 12.477 5.843 -8.018 1.00 0.00 C ATOM 18 CG GLU A 2 11.192 5.541 -7.248 1.00 0.00 C ATOM 19 CD GLU A 2 11.514 4.806 -5.954 1.00 0.00 C ATOM 20 OE1 GLU A 2 12.655 4.320 -5.813 1.00 0.00 O ATOM 21 OE2 GLU A 2 10.623 4.719 -5.082 1.00 0.00 O ATOM 0 H GLU A 2 13.550 7.953 -10.161 1.00 0.00 H new ATOM 0 HA GLU A 2 11.588 5.994 -9.965 1.00 0.00 H new ATOM 0 HB2 GLU A 2 12.985 4.910 -8.262 1.00 0.00 H new ATOM 0 HB3 GLU A 2 13.154 6.419 -7.388 1.00 0.00 H new ATOM 0 HG2 GLU A 2 10.666 6.469 -7.026 1.00 0.00 H new ATOM 0 HG3 GLU A 2 10.525 4.936 -7.862 1.00 0.00 H new ATOM 28 N GLY A 3 10.284 8.074 -9.676 1.00 0.00 N ATOM 29 CA GLY A 3 9.440 9.240 -9.469 1.00 0.00 C ATOM 30 C GLY A 3 9.611 10.240 -10.607 1.00 0.00 C ATOM 31 O GLY A 3 9.660 9.860 -11.776 1.00 0.00 O ATOM 0 H GLY A 3 9.945 7.431 -10.392 1.00 0.00 H new ATOM 0 HA2 GLY A 3 8.396 8.932 -9.403 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.693 9.714 -8.521 1.00 0.00 H new ATOM 35 N ASP A 4 9.702 11.519 -10.258 1.00 0.00 N ATOM 36 CA ASP A 4 9.868 12.574 -11.251 1.00 0.00 C ATOM 37 C ASP A 4 11.138 13.363 -10.969 1.00 0.00 C ATOM 38 O ASP A 4 11.102 14.404 -10.311 1.00 0.00 O ATOM 39 CB ASP A 4 8.659 13.504 -11.228 1.00 0.00 C ATOM 40 CG ASP A 4 8.275 13.903 -12.646 1.00 0.00 C ATOM 41 OD1 ASP A 4 8.975 14.752 -13.237 1.00 0.00 O ATOM 42 OD2 ASP A 4 7.274 13.366 -13.165 1.00 0.00 O ATOM 0 H ASP A 4 9.664 11.850 -9.294 1.00 0.00 H new ATOM 0 HA ASP A 4 9.948 12.120 -12.239 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.819 13.008 -10.742 1.00 0.00 H new ATOM 0 HB3 ASP A 4 8.887 14.394 -10.641 1.00 0.00 H new ATOM 47 N ASP A 5 12.261 12.860 -11.470 1.00 0.00 N ATOM 48 CA ASP A 5 13.554 13.507 -11.275 1.00 0.00 C ATOM 49 C ASP A 5 14.007 13.348 -9.826 1.00 0.00 C ATOM 50 O ASP A 5 13.294 13.741 -8.901 1.00 0.00 O ATOM 51 CB ASP A 5 13.455 14.989 -11.632 1.00 0.00 C ATOM 52 CG ASP A 5 14.844 15.590 -11.798 1.00 0.00 C ATOM 53 OD1 ASP A 5 15.767 14.854 -12.203 1.00 0.00 O ATOM 54 OD2 ASP A 5 15.006 16.798 -11.525 1.00 0.00 O ATOM 0 H ASP A 5 12.302 12.001 -12.018 1.00 0.00 H new ATOM 0 HA ASP A 5 14.288 13.033 -11.927 1.00 0.00 H new ATOM 0 HB2 ASP A 5 12.887 15.110 -12.554 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.912 15.522 -10.851 1.00 0.00 H new ATOM 59 N PRO A 6 15.201 12.766 -9.602 1.00 0.00 N ATOM 60 CA PRO A 6 15.738 12.563 -8.251 1.00 0.00 C ATOM 61 C PRO A 6 16.401 13.817 -7.683 1.00 0.00 C ATOM 62 O PRO A 6 17.044 13.765 -6.635 1.00 0.00 O ATOM 63 CB PRO A 6 16.763 11.451 -8.433 1.00 0.00 C ATOM 64 CG PRO A 6 17.191 11.519 -9.866 1.00 0.00 C ATOM 65 CD PRO A 6 16.120 12.263 -10.635 1.00 0.00 C ATOM 0 HA PRO A 6 14.949 12.319 -7.540 1.00 0.00 H new ATOM 0 HB2 PRO A 6 17.613 11.590 -7.764 1.00 0.00 H new ATOM 0 HB3 PRO A 6 16.330 10.478 -8.200 1.00 0.00 H new ATOM 0 HG2 PRO A 6 18.149 12.030 -9.954 1.00 0.00 H new ATOM 0 HG3 PRO A 6 17.326 10.517 -10.272 1.00 0.00 H new ATOM 0 HD2 PRO A 6 16.546 13.080 -11.218 1.00 0.00 H new ATOM 0 HD3 PRO A 6 15.606 11.605 -11.336 1.00 0.00 H new ATOM 73 N ALA A 7 16.244 14.944 -8.375 1.00 0.00 N ATOM 74 CA ALA A 7 16.832 16.202 -7.928 1.00 0.00 C ATOM 75 C ALA A 7 16.368 16.536 -6.516 1.00 0.00 C ATOM 76 O ALA A 7 17.183 16.708 -5.611 1.00 0.00 O ATOM 77 CB ALA A 7 16.442 17.326 -8.884 1.00 0.00 C ATOM 0 H ALA A 7 15.716 15.010 -9.245 1.00 0.00 H new ATOM 0 HA ALA A 7 17.917 16.097 -7.921 1.00 0.00 H new ATOM 0 HB1 ALA A 7 16.884 18.262 -8.544 1.00 0.00 H new ATOM 0 HB2 ALA A 7 16.806 17.095 -9.885 1.00 0.00 H new ATOM 0 HB3 ALA A 7 15.357 17.425 -8.906 1.00 0.00 H new ATOM 83 N LYS A 8 15.055 16.641 -6.337 1.00 0.00 N ATOM 84 CA LYS A 8 14.478 16.964 -5.044 1.00 0.00 C ATOM 85 C LYS A 8 13.899 15.718 -4.377 1.00 0.00 C ATOM 86 O LYS A 8 14.015 15.545 -3.164 1.00 0.00 O ATOM 87 CB LYS A 8 13.380 17.998 -5.237 1.00 0.00 C ATOM 88 CG LYS A 8 13.855 19.167 -6.097 1.00 0.00 C ATOM 89 CD LYS A 8 14.762 20.122 -5.274 1.00 0.00 C ATOM 90 CE LYS A 8 15.861 20.832 -6.100 1.00 0.00 C ATOM 91 NZ LYS A 8 15.809 20.453 -7.543 1.00 0.00 N ATOM 0 H LYS A 8 14.369 16.505 -7.080 1.00 0.00 H new ATOM 0 HA LYS A 8 15.261 17.362 -4.398 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.515 17.528 -5.706 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.054 18.369 -4.265 1.00 0.00 H new ATOM 0 HG2 LYS A 8 14.404 18.790 -6.960 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.995 19.715 -6.481 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.136 20.878 -4.799 1.00 0.00 H new ATOM 0 HD3 LYS A 8 15.236 19.553 -4.474 1.00 0.00 H new ATOM 0 HE2 LYS A 8 15.746 21.912 -6.004 1.00 0.00 H new ATOM 0 HE3 LYS A 8 16.840 20.579 -5.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 16.562 20.951 -8.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 15.945 19.426 -7.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.884 20.718 -7.938 1.00 0.00 H new ATOM 105 N ALA A 9 13.262 14.863 -5.170 1.00 0.00 N ATOM 106 CA ALA A 9 12.648 13.643 -4.651 1.00 0.00 C ATOM 107 C ALA A 9 13.675 12.753 -3.957 1.00 0.00 C ATOM 108 O ALA A 9 13.820 12.796 -2.736 1.00 0.00 O ATOM 109 CB ALA A 9 11.979 12.874 -5.787 1.00 0.00 C ATOM 0 H ALA A 9 13.157 14.991 -6.176 1.00 0.00 H new ATOM 0 HA ALA A 9 11.899 13.931 -3.914 1.00 0.00 H new ATOM 0 HB1 ALA A 9 11.523 11.966 -5.393 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.210 13.497 -6.244 1.00 0.00 H new ATOM 0 HB3 ALA A 9 12.725 12.610 -6.536 1.00 0.00 H new ATOM 115 N ALA A 10 14.376 11.934 -4.739 1.00 0.00 N ATOM 116 CA ALA A 10 15.378 11.016 -4.198 1.00 0.00 C ATOM 117 C ALA A 10 16.283 11.716 -3.190 1.00 0.00 C ATOM 118 O ALA A 10 16.796 11.087 -2.264 1.00 0.00 O ATOM 119 CB ALA A 10 16.217 10.440 -5.334 1.00 0.00 C ATOM 0 H ALA A 10 14.268 11.887 -5.752 1.00 0.00 H new ATOM 0 HA ALA A 10 14.857 10.210 -3.682 1.00 0.00 H new ATOM 0 HB1 ALA A 10 16.962 9.757 -4.926 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.571 9.901 -6.026 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.719 11.250 -5.863 1.00 0.00 H new ATOM 125 N PHE A 11 16.482 13.016 -3.375 1.00 0.00 N ATOM 126 CA PHE A 11 17.333 13.794 -2.481 1.00 0.00 C ATOM 127 C PHE A 11 16.701 13.902 -1.097 1.00 0.00 C ATOM 128 O PHE A 11 17.398 13.885 -0.083 1.00 0.00 O ATOM 129 CB PHE A 11 17.557 15.187 -3.059 1.00 0.00 C ATOM 130 CG PHE A 11 18.937 15.737 -2.757 1.00 0.00 C ATOM 131 CD1 PHE A 11 19.303 15.976 -1.441 1.00 0.00 C ATOM 132 CD2 PHE A 11 19.842 16.003 -3.782 1.00 0.00 C ATOM 133 CE1 PHE A 11 20.559 16.479 -1.147 1.00 0.00 C ATOM 134 CE2 PHE A 11 21.099 16.505 -3.483 1.00 0.00 C ATOM 135 CZ PHE A 11 21.457 16.742 -2.168 1.00 0.00 C ATOM 0 H PHE A 11 16.066 13.554 -4.135 1.00 0.00 H new ATOM 0 HA PHE A 11 18.292 13.285 -2.386 1.00 0.00 H new ATOM 0 HB2 PHE A 11 17.413 15.154 -4.139 1.00 0.00 H new ATOM 0 HB3 PHE A 11 16.805 15.866 -2.658 1.00 0.00 H new ATOM 0 HD1 PHE A 11 18.606 15.769 -0.643 1.00 0.00 H new ATOM 0 HD2 PHE A 11 19.564 15.818 -4.809 1.00 0.00 H new ATOM 0 HE1 PHE A 11 20.839 16.666 -0.121 1.00 0.00 H new ATOM 0 HE2 PHE A 11 21.800 16.711 -4.278 1.00 0.00 H new ATOM 0 HZ PHE A 11 22.437 17.132 -1.937 1.00 0.00 H new ATOM 145 N ASN A 12 15.377 14.023 -1.062 1.00 0.00 N ATOM 146 CA ASN A 12 14.649 14.146 0.198 1.00 0.00 C ATOM 147 C ASN A 12 14.464 12.785 0.862 1.00 0.00 C ATOM 148 O ASN A 12 14.509 12.674 2.087 1.00 0.00 O ATOM 149 CB ASN A 12 13.287 14.788 -0.048 1.00 0.00 C ATOM 150 CG ASN A 12 12.853 15.585 1.175 1.00 0.00 C ATOM 151 OD1 ASN A 12 13.647 15.828 2.083 1.00 0.00 O ATOM 152 ND2 ASN A 12 11.589 15.994 1.200 1.00 0.00 N ATOM 0 H ASN A 12 14.785 14.039 -1.893 1.00 0.00 H new ATOM 0 HA ASN A 12 15.234 14.777 0.867 1.00 0.00 H new ATOM 0 HB2 ASN A 12 13.337 15.442 -0.918 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.548 14.018 -0.270 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.243 16.532 1.994 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.965 15.770 0.425 1.00 0.00 H new ATOM 159 N SER A 13 14.249 11.753 0.053 1.00 0.00 N ATOM 160 CA SER A 13 14.049 10.402 0.576 1.00 0.00 C ATOM 161 C SER A 13 15.379 9.785 0.992 1.00 0.00 C ATOM 162 O SER A 13 15.434 8.974 1.916 1.00 0.00 O ATOM 163 CB SER A 13 13.386 9.513 -0.473 1.00 0.00 C ATOM 164 OG SER A 13 12.376 8.712 0.122 1.00 0.00 O ATOM 0 H SER A 13 14.208 11.823 -0.964 1.00 0.00 H new ATOM 0 HA SER A 13 13.399 10.474 1.448 1.00 0.00 H new ATOM 0 HB2 SER A 13 12.953 10.130 -1.260 1.00 0.00 H new ATOM 0 HB3 SER A 13 14.134 8.875 -0.944 1.00 0.00 H new ATOM 0 HG SER A 13 11.959 8.149 -0.563 1.00 0.00 H new ATOM 170 N LEU A 14 16.447 10.164 0.299 1.00 0.00 N ATOM 171 CA LEU A 14 17.776 9.638 0.592 1.00 0.00 C ATOM 172 C LEU A 14 18.334 10.263 1.864 1.00 0.00 C ATOM 173 O LEU A 14 19.113 9.639 2.583 1.00 0.00 O ATOM 174 CB LEU A 14 18.721 9.928 -0.567 1.00 0.00 C ATOM 175 CG LEU A 14 20.145 9.399 -0.251 1.00 0.00 C ATOM 176 CD1 LEU A 14 20.549 8.263 -1.205 1.00 0.00 C ATOM 177 CD2 LEU A 14 21.213 10.510 -0.276 1.00 0.00 C ATOM 0 H LEU A 14 16.419 10.834 -0.470 1.00 0.00 H new ATOM 0 HA LEU A 14 17.691 8.561 0.734 1.00 0.00 H new ATOM 0 HB2 LEU A 14 18.346 9.459 -1.476 1.00 0.00 H new ATOM 0 HB3 LEU A 14 18.758 11.001 -0.754 1.00 0.00 H new ATOM 0 HG LEU A 14 20.099 9.008 0.766 1.00 0.00 H new ATOM 0 HD11 LEU A 14 21.552 7.917 -0.955 1.00 0.00 H new ATOM 0 HD12 LEU A 14 19.845 7.437 -1.106 1.00 0.00 H new ATOM 0 HD13 LEU A 14 20.537 8.629 -2.232 1.00 0.00 H new ATOM 0 HD21 LEU A 14 22.189 10.082 -0.048 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.239 10.967 -1.265 1.00 0.00 H new ATOM 0 HD23 LEU A 14 20.967 11.268 0.467 1.00 0.00 H new ATOM 189 N GLN A 15 17.942 11.502 2.126 1.00 0.00 N ATOM 190 CA GLN A 15 18.408 12.228 3.303 1.00 0.00 C ATOM 191 C GLN A 15 18.276 11.372 4.557 1.00 0.00 C ATOM 192 O GLN A 15 19.071 11.491 5.489 1.00 0.00 O ATOM 193 CB GLN A 15 17.598 13.507 3.458 1.00 0.00 C ATOM 194 CG GLN A 15 18.040 14.310 4.678 1.00 0.00 C ATOM 195 CD GLN A 15 16.924 15.248 5.116 1.00 0.00 C ATOM 196 OE1 GLN A 15 16.117 15.691 4.298 1.00 0.00 O ATOM 197 NE2 GLN A 15 16.876 15.551 6.407 1.00 0.00 N ATOM 0 H GLN A 15 17.298 12.030 1.536 1.00 0.00 H new ATOM 0 HA GLN A 15 19.462 12.474 3.170 1.00 0.00 H new ATOM 0 HB2 GLN A 15 17.707 14.117 2.562 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.540 13.259 3.549 1.00 0.00 H new ATOM 0 HG2 GLN A 15 18.300 13.635 5.493 1.00 0.00 H new ATOM 0 HG3 GLN A 15 18.936 14.883 4.441 1.00 0.00 H new ATOM 0 HE21 GLN A 15 17.566 15.160 7.049 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.149 16.175 6.758 1.00 0.00 H new ATOM 206 N ALA A 16 17.265 10.512 4.571 1.00 0.00 N ATOM 207 CA ALA A 16 17.018 9.631 5.711 1.00 0.00 C ATOM 208 C ALA A 16 17.785 8.317 5.574 1.00 0.00 C ATOM 209 O ALA A 16 17.493 7.347 6.276 1.00 0.00 O ATOM 210 CB ALA A 16 15.526 9.343 5.825 1.00 0.00 C ATOM 0 H ALA A 16 16.600 10.404 3.805 1.00 0.00 H new ATOM 0 HA ALA A 16 17.367 10.137 6.611 1.00 0.00 H new ATOM 0 HB1 ALA A 16 15.346 8.686 6.676 1.00 0.00 H new ATOM 0 HB2 ALA A 16 14.985 10.278 5.968 1.00 0.00 H new ATOM 0 HB3 ALA A 16 15.178 8.858 4.913 1.00 0.00 H new ATOM 216 N SER A 17 18.763 8.283 4.675 1.00 0.00 N ATOM 217 CA SER A 17 19.564 7.084 4.456 1.00 0.00 C ATOM 218 C SER A 17 20.900 7.451 3.816 1.00 0.00 C ATOM 219 O SER A 17 21.144 7.138 2.651 1.00 0.00 O ATOM 220 CB SER A 17 18.807 6.112 3.555 1.00 0.00 C ATOM 221 OG SER A 17 19.022 4.774 3.983 1.00 0.00 O ATOM 0 H SER A 17 19.020 9.074 4.085 1.00 0.00 H new ATOM 0 HA SER A 17 19.754 6.608 5.418 1.00 0.00 H new ATOM 0 HB2 SER A 17 17.742 6.341 3.576 1.00 0.00 H new ATOM 0 HB3 SER A 17 19.138 6.229 2.523 1.00 0.00 H new ATOM 0 HG SER A 17 18.530 4.160 3.398 1.00 0.00 H new ATOM 227 N ALA A 18 21.763 8.123 4.578 1.00 0.00 N ATOM 228 CA ALA A 18 23.070 8.536 4.073 1.00 0.00 C ATOM 229 C ALA A 18 24.138 7.503 4.420 1.00 0.00 C ATOM 230 O ALA A 18 25.312 7.841 4.569 1.00 0.00 O ATOM 231 CB ALA A 18 23.451 9.888 4.667 1.00 0.00 C ATOM 0 H ALA A 18 21.580 8.392 5.545 1.00 0.00 H new ATOM 0 HA ALA A 18 23.008 8.619 2.988 1.00 0.00 H new ATOM 0 HB1 ALA A 18 24.427 10.191 4.287 1.00 0.00 H new ATOM 0 HB2 ALA A 18 22.705 10.632 4.386 1.00 0.00 H new ATOM 0 HB3 ALA A 18 23.494 9.809 5.753 1.00 0.00 H new ATOM 237 N THR A 19 23.727 6.246 4.543 1.00 0.00 N ATOM 238 CA THR A 19 24.656 5.166 4.868 1.00 0.00 C ATOM 239 C THR A 19 25.152 4.467 3.599 1.00 0.00 C ATOM 240 O THR A 19 25.929 3.516 3.676 1.00 0.00 O ATOM 241 CB THR A 19 23.974 4.147 5.784 1.00 0.00 C ATOM 242 OG1 THR A 19 22.880 3.548 5.107 1.00 0.00 O ATOM 243 CG2 THR A 19 23.490 4.802 7.082 1.00 0.00 C ATOM 0 H THR A 19 22.759 5.948 4.423 1.00 0.00 H new ATOM 0 HA THR A 19 25.514 5.600 5.381 1.00 0.00 H new ATOM 0 HB THR A 19 24.705 3.382 6.045 1.00 0.00 H new ATOM 0 HG1 THR A 19 22.448 2.895 5.697 1.00 0.00 H new ATOM 0 HG21 THR A 19 23.010 4.052 7.711 1.00 0.00 H new ATOM 0 HG22 THR A 19 24.340 5.230 7.613 1.00 0.00 H new ATOM 0 HG23 THR A 19 22.775 5.590 6.847 1.00 0.00 H new ATOM 251 N GLU A 20 24.699 4.934 2.434 1.00 0.00 N ATOM 252 CA GLU A 20 25.100 4.342 1.166 1.00 0.00 C ATOM 253 C GLU A 20 26.281 5.083 0.549 1.00 0.00 C ATOM 254 O GLU A 20 26.858 4.632 -0.439 1.00 0.00 O ATOM 255 CB GLU A 20 23.919 4.369 0.203 1.00 0.00 C ATOM 256 CG GLU A 20 23.666 2.996 -0.410 1.00 0.00 C ATOM 257 CD GLU A 20 23.492 1.950 0.683 1.00 0.00 C ATOM 258 OE1 GLU A 20 23.133 2.327 1.818 1.00 0.00 O ATOM 259 OE2 GLU A 20 23.717 0.753 0.401 1.00 0.00 O ATOM 0 H GLU A 20 24.055 5.720 2.347 1.00 0.00 H new ATOM 0 HA GLU A 20 25.411 3.314 1.353 1.00 0.00 H new ATOM 0 HB2 GLU A 20 23.026 4.703 0.731 1.00 0.00 H new ATOM 0 HB3 GLU A 20 24.111 5.093 -0.589 1.00 0.00 H new ATOM 0 HG2 GLU A 20 22.774 3.029 -1.036 1.00 0.00 H new ATOM 0 HG3 GLU A 20 24.499 2.720 -1.057 1.00 0.00 H new ATOM 266 N TYR A 21 26.635 6.220 1.130 1.00 0.00 N ATOM 267 CA TYR A 21 27.746 7.024 0.628 1.00 0.00 C ATOM 268 C TYR A 21 28.991 6.836 1.486 1.00 0.00 C ATOM 269 O TYR A 21 30.100 7.159 1.060 1.00 0.00 O ATOM 270 CB TYR A 21 27.355 8.497 0.615 1.00 0.00 C ATOM 271 CG TYR A 21 26.688 8.914 -0.677 1.00 0.00 C ATOM 272 CD1 TYR A 21 27.455 9.314 -1.762 1.00 0.00 C ATOM 273 CD2 TYR A 21 25.306 8.895 -0.783 1.00 0.00 C ATOM 274 CE1 TYR A 21 26.840 9.693 -2.944 1.00 0.00 C ATOM 275 CE2 TYR A 21 24.695 9.274 -1.967 1.00 0.00 C ATOM 276 CZ TYR A 21 25.464 9.671 -3.041 1.00 0.00 C ATOM 277 OH TYR A 21 24.855 10.047 -4.216 1.00 0.00 O ATOM 0 H TYR A 21 26.170 6.609 1.950 1.00 0.00 H new ATOM 0 HA TYR A 21 27.972 6.694 -0.386 1.00 0.00 H new ATOM 0 HB2 TYR A 21 26.681 8.697 1.448 1.00 0.00 H new ATOM 0 HB3 TYR A 21 28.245 9.106 0.772 1.00 0.00 H new ATOM 0 HD1 TYR A 21 28.532 9.330 -1.685 1.00 0.00 H new ATOM 0 HD2 TYR A 21 24.705 8.584 0.059 1.00 0.00 H new ATOM 0 HE1 TYR A 21 27.437 10.005 -3.788 1.00 0.00 H new ATOM 0 HE2 TYR A 21 23.618 9.259 -2.049 1.00 0.00 H new ATOM 0 HH TYR A 21 23.883 9.974 -4.119 1.00 0.00 H new ATOM 287 N ILE A 22 28.810 6.320 2.698 1.00 0.00 N ATOM 288 CA ILE A 22 29.934 6.105 3.604 1.00 0.00 C ATOM 289 C ILE A 22 30.711 4.856 3.184 1.00 0.00 C ATOM 290 O ILE A 22 31.938 4.820 3.282 1.00 0.00 O ATOM 291 CB ILE A 22 29.423 5.978 5.055 1.00 0.00 C ATOM 292 CG1 ILE A 22 28.866 7.333 5.576 1.00 0.00 C ATOM 293 CG2 ILE A 22 30.522 5.448 5.994 1.00 0.00 C ATOM 294 CD1 ILE A 22 29.966 8.287 6.062 1.00 0.00 C ATOM 0 H ILE A 22 27.903 6.045 3.074 1.00 0.00 H new ATOM 0 HA ILE A 22 30.609 6.960 3.553 1.00 0.00 H new ATOM 0 HB ILE A 22 28.608 5.254 5.049 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.299 7.816 4.780 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.170 7.143 6.393 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.128 5.371 7.008 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.847 4.464 5.655 1.00 0.00 H new ATOM 0 HG23 ILE A 22 31.370 6.133 5.985 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.514 9.215 6.413 1.00 0.00 H new ATOM 0 HD12 ILE A 22 30.518 7.821 6.878 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.648 8.504 5.240 1.00 0.00 H new ATOM 306 N GLY A 23 29.998 3.840 2.707 1.00 0.00 N ATOM 307 CA GLY A 23 30.636 2.603 2.264 1.00 0.00 C ATOM 308 C GLY A 23 31.463 2.833 1.000 1.00 0.00 C ATOM 309 O GLY A 23 32.233 1.963 0.592 1.00 0.00 O ATOM 0 H GLY A 23 28.982 3.848 2.617 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.277 2.217 3.056 1.00 0.00 H new ATOM 0 HA3 GLY A 23 29.875 1.846 2.072 1.00 0.00 H new ATOM 313 N TYR A 24 31.312 4.007 0.387 1.00 0.00 N ATOM 314 CA TYR A 24 32.060 4.340 -0.823 1.00 0.00 C ATOM 315 C TYR A 24 33.536 4.485 -0.485 1.00 0.00 C ATOM 316 O TYR A 24 34.404 4.106 -1.270 1.00 0.00 O ATOM 317 CB TYR A 24 31.542 5.648 -1.422 1.00 0.00 C ATOM 318 CG TYR A 24 30.240 5.514 -2.197 1.00 0.00 C ATOM 319 CD1 TYR A 24 29.396 4.425 -1.999 1.00 0.00 C ATOM 320 CD2 TYR A 24 29.882 6.498 -3.110 1.00 0.00 C ATOM 321 CE1 TYR A 24 28.214 4.327 -2.712 1.00 0.00 C ATOM 322 CE2 TYR A 24 28.698 6.391 -3.817 1.00 0.00 C ATOM 323 CZ TYR A 24 27.870 5.308 -3.615 1.00 0.00 C ATOM 324 OH TYR A 24 26.694 5.206 -4.322 1.00 0.00 O ATOM 0 H TYR A 24 30.680 4.741 0.708 1.00 0.00 H new ATOM 0 HA TYR A 24 31.928 3.540 -1.552 1.00 0.00 H new ATOM 0 HB2 TYR A 24 31.399 6.370 -0.618 1.00 0.00 H new ATOM 0 HB3 TYR A 24 32.305 6.057 -2.085 1.00 0.00 H new ATOM 0 HD1 TYR A 24 29.664 3.657 -1.289 1.00 0.00 H new ATOM 0 HD2 TYR A 24 30.529 7.348 -3.268 1.00 0.00 H new ATOM 0 HE1 TYR A 24 27.561 3.480 -2.560 1.00 0.00 H new ATOM 0 HE2 TYR A 24 28.422 7.156 -4.527 1.00 0.00 H new ATOM 0 HH TYR A 24 26.601 5.980 -4.915 1.00 0.00 H new ATOM 334 N ALA A 25 33.810 5.030 0.693 1.00 0.00 N ATOM 335 CA ALA A 25 35.179 5.223 1.146 1.00 0.00 C ATOM 336 C ALA A 25 35.824 3.876 1.452 1.00 0.00 C ATOM 337 O ALA A 25 37.045 3.737 1.398 1.00 0.00 O ATOM 338 CB ALA A 25 35.192 6.105 2.391 1.00 0.00 C ATOM 0 H ALA A 25 33.099 5.347 1.353 1.00 0.00 H new ATOM 0 HA ALA A 25 35.749 5.713 0.357 1.00 0.00 H new ATOM 0 HB1 ALA A 25 36.220 6.246 2.726 1.00 0.00 H new ATOM 0 HB2 ALA A 25 34.751 7.073 2.155 1.00 0.00 H new ATOM 0 HB3 ALA A 25 34.615 5.626 3.182 1.00 0.00 H new ATOM 344 N TRP A 26 34.994 2.885 1.769 1.00 0.00 N ATOM 345 CA TRP A 26 35.476 1.546 2.083 1.00 0.00 C ATOM 346 C TRP A 26 36.077 0.894 0.845 1.00 0.00 C ATOM 347 O TRP A 26 37.156 0.304 0.905 1.00 0.00 O ATOM 348 CB TRP A 26 34.332 0.692 2.619 1.00 0.00 C ATOM 349 CG TRP A 26 34.420 0.479 4.097 1.00 0.00 C ATOM 350 CD1 TRP A 26 33.849 1.252 5.064 1.00 0.00 C ATOM 351 CD2 TRP A 26 35.128 -0.573 4.784 1.00 0.00 C ATOM 352 NE1 TRP A 26 34.159 0.735 6.287 1.00 0.00 N ATOM 353 CE2 TRP A 26 34.938 -0.375 6.158 1.00 0.00 C ATOM 354 CE3 TRP A 26 35.901 -1.660 4.371 1.00 0.00 C ATOM 355 CZ2 TRP A 26 35.490 -1.220 7.106 1.00 0.00 C ATOM 356 CZ3 TRP A 26 36.457 -2.510 5.316 1.00 0.00 C ATOM 357 CH2 TRP A 26 36.254 -2.292 6.672 1.00 0.00 C ATOM 0 H TRP A 26 33.980 2.987 1.815 1.00 0.00 H new ATOM 0 HA TRP A 26 36.250 1.624 2.846 1.00 0.00 H new ATOM 0 HB2 TRP A 26 33.382 1.171 2.380 1.00 0.00 H new ATOM 0 HB3 TRP A 26 34.337 -0.274 2.115 1.00 0.00 H new ATOM 0 HD1 TRP A 26 33.248 2.132 4.889 1.00 0.00 H new ATOM 0 HE1 TRP A 26 33.850 1.126 7.177 1.00 0.00 H new ATOM 0 HE3 TRP A 26 36.066 -1.839 3.319 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 35.329 -1.048 8.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 37.054 -3.350 4.993 1.00 0.00 H new ATOM 0 HH2 TRP A 26 36.695 -2.963 7.394 1.00 0.00 H new ATOM 368 N ALA A 27 35.375 1.005 -0.276 1.00 0.00 N ATOM 369 CA ALA A 27 35.845 0.428 -1.529 1.00 0.00 C ATOM 370 C ALA A 27 37.150 1.090 -1.952 1.00 0.00 C ATOM 371 O ALA A 27 38.134 0.413 -2.248 1.00 0.00 O ATOM 372 CB ALA A 27 34.788 0.613 -2.615 1.00 0.00 C ATOM 0 H ALA A 27 34.479 1.489 -0.343 1.00 0.00 H new ATOM 0 HA ALA A 27 36.022 -0.638 -1.384 1.00 0.00 H new ATOM 0 HB1 ALA A 27 35.146 0.179 -3.549 1.00 0.00 H new ATOM 0 HB2 ALA A 27 33.866 0.116 -2.314 1.00 0.00 H new ATOM 0 HB3 ALA A 27 34.596 1.676 -2.759 1.00 0.00 H new ATOM 378 N MET A 28 37.150 2.418 -1.977 1.00 0.00 N ATOM 379 CA MET A 28 38.334 3.178 -2.364 1.00 0.00 C ATOM 380 C MET A 28 39.521 2.793 -1.485 1.00 0.00 C ATOM 381 O MET A 28 40.650 2.691 -1.963 1.00 0.00 O ATOM 382 CB MET A 28 38.061 4.686 -2.241 1.00 0.00 C ATOM 383 CG MET A 28 37.977 5.391 -3.609 1.00 0.00 C ATOM 384 SD MET A 28 37.029 4.461 -4.828 1.00 0.00 S ATOM 385 CE MET A 28 35.769 5.666 -5.269 1.00 0.00 C ATOM 0 H MET A 28 36.343 2.992 -1.734 1.00 0.00 H new ATOM 0 HA MET A 28 38.572 2.944 -3.402 1.00 0.00 H new ATOM 0 HB2 MET A 28 37.127 4.839 -1.701 1.00 0.00 H new ATOM 0 HB3 MET A 28 38.851 5.147 -1.648 1.00 0.00 H new ATOM 0 HG2 MET A 28 37.523 6.373 -3.477 1.00 0.00 H new ATOM 0 HG3 MET A 28 38.985 5.554 -3.989 1.00 0.00 H new ATOM 0 HE1 MET A 28 35.102 5.238 -6.017 1.00 0.00 H new ATOM 0 HE2 MET A 28 35.195 5.933 -4.382 1.00 0.00 H new ATOM 0 HE3 MET A 28 36.245 6.558 -5.675 1.00 0.00 H new ATOM 395 N VAL A 29 39.258 2.576 -0.200 1.00 0.00 N ATOM 396 CA VAL A 29 40.303 2.198 0.742 1.00 0.00 C ATOM 397 C VAL A 29 41.063 0.981 0.215 1.00 0.00 C ATOM 398 O VAL A 29 42.293 0.945 0.250 1.00 0.00 O ATOM 399 CB VAL A 29 39.670 1.910 2.110 1.00 0.00 C ATOM 400 CG1 VAL A 29 40.618 1.131 3.019 1.00 0.00 C ATOM 401 CG2 VAL A 29 39.255 3.214 2.786 1.00 0.00 C ATOM 0 H VAL A 29 38.328 2.656 0.212 1.00 0.00 H new ATOM 0 HA VAL A 29 41.016 3.015 0.855 1.00 0.00 H new ATOM 0 HB VAL A 29 38.787 1.293 1.940 1.00 0.00 H new ATOM 0 HG11 VAL A 29 40.133 0.947 3.978 1.00 0.00 H new ATOM 0 HG12 VAL A 29 40.871 0.179 2.551 1.00 0.00 H new ATOM 0 HG13 VAL A 29 41.528 1.710 3.178 1.00 0.00 H new ATOM 0 HG21 VAL A 29 38.807 2.995 3.755 1.00 0.00 H new ATOM 0 HG22 VAL A 29 40.132 3.846 2.926 1.00 0.00 H new ATOM 0 HG23 VAL A 29 38.529 3.733 2.160 1.00 0.00 H new ATOM 411 N VAL A 30 40.324 -0.012 -0.267 1.00 0.00 N ATOM 412 CA VAL A 30 40.923 -1.228 -0.792 1.00 0.00 C ATOM 413 C VAL A 30 41.947 -0.902 -1.882 1.00 0.00 C ATOM 414 O VAL A 30 42.872 -1.677 -2.129 1.00 0.00 O ATOM 415 CB VAL A 30 39.819 -2.160 -1.308 1.00 0.00 C ATOM 416 CG1 VAL A 30 39.447 -1.858 -2.756 1.00 0.00 C ATOM 417 CG2 VAL A 30 40.243 -3.613 -1.156 1.00 0.00 C ATOM 0 H VAL A 30 39.305 0.004 -0.304 1.00 0.00 H new ATOM 0 HA VAL A 30 41.460 -1.741 0.006 1.00 0.00 H new ATOM 0 HB VAL A 30 38.930 -1.984 -0.703 1.00 0.00 H new ATOM 0 HG11 VAL A 30 38.662 -2.541 -3.080 1.00 0.00 H new ATOM 0 HG12 VAL A 30 39.089 -0.831 -2.833 1.00 0.00 H new ATOM 0 HG13 VAL A 30 40.324 -1.985 -3.391 1.00 0.00 H new ATOM 0 HG21 VAL A 30 39.451 -4.264 -1.526 1.00 0.00 H new ATOM 0 HG22 VAL A 30 41.154 -3.788 -1.729 1.00 0.00 H new ATOM 0 HG23 VAL A 30 40.429 -3.830 -0.104 1.00 0.00 H new ATOM 427 N VAL A 31 41.774 0.247 -2.531 1.00 0.00 N ATOM 428 CA VAL A 31 42.674 0.676 -3.591 1.00 0.00 C ATOM 429 C VAL A 31 43.845 1.470 -3.014 1.00 0.00 C ATOM 430 O VAL A 31 44.885 1.611 -3.657 1.00 0.00 O ATOM 431 CB VAL A 31 41.894 1.516 -4.603 1.00 0.00 C ATOM 432 CG1 VAL A 31 42.830 2.194 -5.594 1.00 0.00 C ATOM 433 CG2 VAL A 31 40.880 0.647 -5.345 1.00 0.00 C ATOM 0 H VAL A 31 41.014 0.899 -2.338 1.00 0.00 H new ATOM 0 HA VAL A 31 43.084 -0.200 -4.094 1.00 0.00 H new ATOM 0 HB VAL A 31 41.361 2.293 -4.055 1.00 0.00 H new ATOM 0 HG11 VAL A 31 42.246 2.784 -6.301 1.00 0.00 H new ATOM 0 HG12 VAL A 31 43.517 2.847 -5.057 1.00 0.00 H new ATOM 0 HG13 VAL A 31 43.397 1.437 -6.135 1.00 0.00 H new ATOM 0 HG21 VAL A 31 40.332 1.259 -6.062 1.00 0.00 H new ATOM 0 HG22 VAL A 31 41.402 -0.151 -5.873 1.00 0.00 H new ATOM 0 HG23 VAL A 31 40.181 0.213 -4.630 1.00 0.00 H new ATOM 443 N ILE A 32 43.674 1.984 -1.803 1.00 0.00 N ATOM 444 CA ILE A 32 44.722 2.761 -1.148 1.00 0.00 C ATOM 445 C ILE A 32 45.712 1.836 -0.452 1.00 0.00 C ATOM 446 O ILE A 32 46.907 2.124 -0.389 1.00 0.00 O ATOM 447 CB ILE A 32 44.111 3.724 -0.133 1.00 0.00 C ATOM 448 CG1 ILE A 32 43.040 4.590 -0.795 1.00 0.00 C ATOM 449 CG2 ILE A 32 45.197 4.598 0.491 1.00 0.00 C ATOM 450 CD1 ILE A 32 42.509 5.653 0.166 1.00 0.00 C ATOM 0 H ILE A 32 42.821 1.878 -1.254 1.00 0.00 H new ATOM 0 HA ILE A 32 45.251 3.336 -1.908 1.00 0.00 H new ATOM 0 HB ILE A 32 43.640 3.141 0.658 1.00 0.00 H new ATOM 0 HG12 ILE A 32 43.456 5.072 -1.680 1.00 0.00 H new ATOM 0 HG13 ILE A 32 42.218 3.959 -1.133 1.00 0.00 H new ATOM 0 HG21 ILE A 32 44.746 5.279 1.212 1.00 0.00 H new ATOM 0 HG22 ILE A 32 45.927 3.966 0.996 1.00 0.00 H new ATOM 0 HG23 ILE A 32 45.694 5.174 -0.290 1.00 0.00 H new ATOM 0 HD11 ILE A 32 41.749 6.251 -0.337 1.00 0.00 H new ATOM 0 HD12 ILE A 32 42.071 5.168 1.038 1.00 0.00 H new ATOM 0 HD13 ILE A 32 43.328 6.299 0.483 1.00 0.00 H new ATOM 462 N VAL A 33 45.209 0.722 0.070 1.00 0.00 N ATOM 463 CA VAL A 33 46.034 -0.246 0.759 1.00 0.00 C ATOM 464 C VAL A 33 47.159 -0.733 -0.148 1.00 0.00 C ATOM 465 O VAL A 33 48.244 -1.077 0.323 1.00 0.00 O ATOM 466 CB VAL A 33 45.163 -1.413 1.191 1.00 0.00 C ATOM 467 CG1 VAL A 33 45.996 -2.443 1.924 1.00 0.00 C ATOM 468 CG2 VAL A 33 44.012 -0.931 2.069 1.00 0.00 C ATOM 0 H VAL A 33 44.221 0.472 0.024 1.00 0.00 H new ATOM 0 HA VAL A 33 46.486 0.220 1.635 1.00 0.00 H new ATOM 0 HB VAL A 33 44.739 -1.877 0.301 1.00 0.00 H new ATOM 0 HG11 VAL A 33 45.361 -3.275 2.229 1.00 0.00 H new ATOM 0 HG12 VAL A 33 46.783 -2.810 1.265 1.00 0.00 H new ATOM 0 HG13 VAL A 33 46.445 -1.987 2.806 1.00 0.00 H new ATOM 0 HG21 VAL A 33 43.401 -1.783 2.367 1.00 0.00 H new ATOM 0 HG22 VAL A 33 44.412 -0.443 2.958 1.00 0.00 H new ATOM 0 HG23 VAL A 33 43.400 -0.223 1.510 1.00 0.00 H new ATOM 478 N GLY A 34 46.896 -0.764 -1.450 1.00 0.00 N ATOM 479 CA GLY A 34 47.890 -1.213 -2.422 1.00 0.00 C ATOM 480 C GLY A 34 49.005 -0.190 -2.562 1.00 0.00 C ATOM 481 O GLY A 34 50.181 -0.515 -2.396 1.00 0.00 O ATOM 0 H GLY A 34 46.004 -0.484 -1.858 1.00 0.00 H new ATOM 0 HA2 GLY A 34 48.306 -2.171 -2.109 1.00 0.00 H new ATOM 0 HA3 GLY A 34 47.414 -1.374 -3.389 1.00 0.00 H new ATOM 485 N ALA A 35 48.635 1.054 -2.863 1.00 0.00 N ATOM 486 CA ALA A 35 49.614 2.131 -3.015 1.00 0.00 C ATOM 487 C ALA A 35 50.591 2.115 -1.847 1.00 0.00 C ATOM 488 O ALA A 35 51.752 2.500 -1.982 1.00 0.00 O ATOM 489 CB ALA A 35 48.900 3.478 -3.075 1.00 0.00 C ATOM 0 H ALA A 35 47.667 1.341 -3.006 1.00 0.00 H new ATOM 0 HA ALA A 35 50.166 1.979 -3.942 1.00 0.00 H new ATOM 0 HB1 ALA A 35 49.635 4.275 -3.188 1.00 0.00 H new ATOM 0 HB2 ALA A 35 48.218 3.491 -3.925 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.336 3.632 -2.155 1.00 0.00 H new ATOM 495 N THR A 36 50.106 1.651 -0.700 1.00 0.00 N ATOM 496 CA THR A 36 50.916 1.561 0.506 1.00 0.00 C ATOM 497 C THR A 36 51.953 0.452 0.350 1.00 0.00 C ATOM 498 O THR A 36 53.099 0.597 0.776 1.00 0.00 O ATOM 499 CB THR A 36 49.999 1.288 1.703 1.00 0.00 C ATOM 500 OG1 THR A 36 49.230 2.444 1.992 1.00 0.00 O ATOM 501 CG2 THR A 36 50.792 0.873 2.939 1.00 0.00 C ATOM 0 H THR A 36 49.145 1.329 -0.582 1.00 0.00 H new ATOM 0 HA THR A 36 51.445 2.499 0.673 1.00 0.00 H new ATOM 0 HB THR A 36 49.340 0.462 1.437 1.00 0.00 H new ATOM 0 HG1 THR A 36 48.482 2.505 1.362 1.00 0.00 H new ATOM 0 HG21 THR A 36 50.106 0.688 3.766 1.00 0.00 H new ATOM 0 HG22 THR A 36 51.353 -0.036 2.723 1.00 0.00 H new ATOM 0 HG23 THR A 36 51.484 1.670 3.212 1.00 0.00 H new ATOM 509 N ILE A 37 51.543 -0.652 -0.262 1.00 0.00 N ATOM 510 CA ILE A 37 52.437 -1.785 -0.474 1.00 0.00 C ATOM 511 C ILE A 37 53.578 -1.389 -1.401 1.00 0.00 C ATOM 512 O ILE A 37 54.698 -1.884 -1.271 1.00 0.00 O ATOM 513 CB ILE A 37 51.662 -2.957 -1.066 1.00 0.00 C ATOM 514 CG1 ILE A 37 50.532 -3.366 -0.128 1.00 0.00 C ATOM 515 CG2 ILE A 37 52.591 -4.136 -1.336 1.00 0.00 C ATOM 516 CD1 ILE A 37 49.809 -4.616 -0.628 1.00 0.00 C ATOM 0 H ILE A 37 50.598 -0.788 -0.620 1.00 0.00 H new ATOM 0 HA ILE A 37 52.856 -2.087 0.486 1.00 0.00 H new ATOM 0 HB ILE A 37 51.230 -2.644 -2.016 1.00 0.00 H new ATOM 0 HG12 ILE A 37 50.935 -3.552 0.868 1.00 0.00 H new ATOM 0 HG13 ILE A 37 49.820 -2.546 -0.036 1.00 0.00 H new ATOM 0 HG21 ILE A 37 52.018 -4.962 -1.758 1.00 0.00 H new ATOM 0 HG22 ILE A 37 53.366 -3.835 -2.041 1.00 0.00 H new ATOM 0 HG23 ILE A 37 53.054 -4.456 -0.402 1.00 0.00 H new ATOM 0 HD11 ILE A 37 49.010 -4.877 0.067 1.00 0.00 H new ATOM 0 HD12 ILE A 37 49.384 -4.421 -1.613 1.00 0.00 H new ATOM 0 HD13 ILE A 37 50.516 -5.443 -0.695 1.00 0.00 H new ATOM 528 N GLY A 38 53.289 -0.487 -2.334 1.00 0.00 N ATOM 529 CA GLY A 38 54.292 -0.016 -3.282 1.00 0.00 C ATOM 530 C GLY A 38 55.447 0.643 -2.554 1.00 0.00 C ATOM 531 O GLY A 38 56.558 0.115 -2.511 1.00 0.00 O ATOM 0 H GLY A 38 52.367 -0.067 -2.454 1.00 0.00 H new ATOM 0 HA2 GLY A 38 54.660 -0.853 -3.876 1.00 0.00 H new ATOM 0 HA3 GLY A 38 53.840 0.693 -3.975 1.00 0.00 H new ATOM 535 N ILE A 39 55.171 1.805 -1.984 1.00 0.00 N ATOM 536 CA ILE A 39 56.170 2.563 -1.250 1.00 0.00 C ATOM 537 C ILE A 39 56.892 1.672 -0.244 1.00 0.00 C ATOM 538 O ILE A 39 58.114 1.734 -0.113 1.00 0.00 O ATOM 539 CB ILE A 39 55.493 3.731 -0.542 1.00 0.00 C ATOM 540 CG1 ILE A 39 54.812 4.654 -1.553 1.00 0.00 C ATOM 541 CG2 ILE A 39 56.503 4.507 0.283 1.00 0.00 C ATOM 542 CD1 ILE A 39 53.386 4.987 -1.126 1.00 0.00 C ATOM 0 H ILE A 39 54.252 2.247 -2.017 1.00 0.00 H new ATOM 0 HA ILE A 39 56.913 2.946 -1.949 1.00 0.00 H new ATOM 0 HB ILE A 39 54.730 3.331 0.126 1.00 0.00 H new ATOM 0 HG12 ILE A 39 55.388 5.574 -1.654 1.00 0.00 H new ATOM 0 HG13 ILE A 39 54.799 4.177 -2.533 1.00 0.00 H new ATOM 0 HG21 ILE A 39 56.004 5.338 0.782 1.00 0.00 H new ATOM 0 HG22 ILE A 39 56.946 3.848 1.030 1.00 0.00 H new ATOM 0 HG23 ILE A 39 57.286 4.894 -0.370 1.00 0.00 H new ATOM 0 HD11 ILE A 39 52.929 5.645 -1.865 1.00 0.00 H new ATOM 0 HD12 ILE A 39 52.805 4.068 -1.050 1.00 0.00 H new ATOM 0 HD13 ILE A 39 53.404 5.487 -0.157 1.00 0.00 H new ATOM 554 N LYS A 40 56.134 0.840 0.462 1.00 0.00 N ATOM 555 CA LYS A 40 56.703 -0.063 1.444 1.00 0.00 C ATOM 556 C LYS A 40 57.765 -0.946 0.801 1.00 0.00 C ATOM 557 O LYS A 40 58.895 -1.029 1.283 1.00 0.00 O ATOM 558 CB LYS A 40 55.595 -0.925 2.030 1.00 0.00 C ATOM 559 CG LYS A 40 55.854 -1.244 3.491 1.00 0.00 C ATOM 560 CD LYS A 40 55.041 -0.312 4.401 1.00 0.00 C ATOM 561 CE LYS A 40 55.489 1.161 4.343 1.00 0.00 C ATOM 562 NZ LYS A 40 54.420 2.059 4.864 1.00 0.00 N ATOM 0 H LYS A 40 55.120 0.776 0.369 1.00 0.00 H new ATOM 0 HA LYS A 40 57.173 0.519 2.237 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.640 -0.408 1.933 1.00 0.00 H new ATOM 0 HB3 LYS A 40 55.515 -1.852 1.462 1.00 0.00 H new ATOM 0 HG2 LYS A 40 55.589 -2.282 3.695 1.00 0.00 H new ATOM 0 HG3 LYS A 40 56.917 -1.138 3.709 1.00 0.00 H new ATOM 0 HD2 LYS A 40 53.989 -0.373 4.121 1.00 0.00 H new ATOM 0 HD3 LYS A 40 55.119 -0.665 5.429 1.00 0.00 H new ATOM 0 HE2 LYS A 40 56.399 1.293 4.929 1.00 0.00 H new ATOM 0 HE3 LYS A 40 55.730 1.433 3.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 54.742 3.047 4.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 53.561 1.947 4.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 54.209 1.811 5.852 1.00 0.00 H new ATOM 576 N LEU A 41 57.393 -1.603 -0.291 1.00 0.00 N ATOM 577 CA LEU A 41 58.306 -2.486 -1.009 1.00 0.00 C ATOM 578 C LEU A 41 59.545 -1.724 -1.469 1.00 0.00 C ATOM 579 O LEU A 41 60.620 -2.304 -1.621 1.00 0.00 O ATOM 580 CB LEU A 41 57.596 -3.088 -2.218 1.00 0.00 C ATOM 581 CG LEU A 41 56.718 -4.280 -1.819 1.00 0.00 C ATOM 582 CD1 LEU A 41 55.862 -4.723 -3.001 1.00 0.00 C ATOM 583 CD2 LEU A 41 57.560 -5.452 -1.304 1.00 0.00 C ATOM 0 H LEU A 41 56.461 -1.541 -0.701 1.00 0.00 H new ATOM 0 HA LEU A 41 58.619 -3.283 -0.334 1.00 0.00 H new ATOM 0 HB2 LEU A 41 56.981 -2.326 -2.697 1.00 0.00 H new ATOM 0 HB3 LEU A 41 58.335 -3.409 -2.952 1.00 0.00 H new ATOM 0 HG LEU A 41 56.066 -3.957 -1.007 1.00 0.00 H new ATOM 0 HD11 LEU A 41 55.243 -5.570 -2.705 1.00 0.00 H new ATOM 0 HD12 LEU A 41 55.222 -3.899 -3.316 1.00 0.00 H new ATOM 0 HD13 LEU A 41 56.508 -5.017 -3.828 1.00 0.00 H new ATOM 0 HD21 LEU A 41 56.904 -6.279 -1.031 1.00 0.00 H new ATOM 0 HD22 LEU A 41 58.247 -5.777 -2.085 1.00 0.00 H new ATOM 0 HD23 LEU A 41 58.128 -5.135 -0.429 1.00 0.00 H new ATOM 595 N PHE A 42 59.384 -0.427 -1.700 1.00 0.00 N ATOM 596 CA PHE A 42 60.485 0.417 -2.155 1.00 0.00 C ATOM 597 C PHE A 42 61.543 0.565 -1.068 1.00 0.00 C ATOM 598 O PHE A 42 62.741 0.491 -1.342 1.00 0.00 O ATOM 599 CB PHE A 42 59.957 1.794 -2.546 1.00 0.00 C ATOM 600 CG PHE A 42 60.858 2.513 -3.519 1.00 0.00 C ATOM 601 CD1 PHE A 42 62.149 2.857 -3.148 1.00 0.00 C ATOM 602 CD2 PHE A 42 60.396 2.832 -4.785 1.00 0.00 C ATOM 603 CE1 PHE A 42 62.974 3.517 -4.043 1.00 0.00 C ATOM 604 CE2 PHE A 42 61.222 3.491 -5.680 1.00 0.00 C ATOM 605 CZ PHE A 42 62.511 3.834 -5.309 1.00 0.00 C ATOM 0 H PHE A 42 58.499 0.066 -1.580 1.00 0.00 H new ATOM 0 HA PHE A 42 60.943 -0.059 -3.022 1.00 0.00 H new ATOM 0 HB2 PHE A 42 58.966 1.686 -2.988 1.00 0.00 H new ATOM 0 HB3 PHE A 42 59.841 2.402 -1.648 1.00 0.00 H new ATOM 0 HD1 PHE A 42 62.511 2.610 -2.161 1.00 0.00 H new ATOM 0 HD2 PHE A 42 59.390 2.566 -5.075 1.00 0.00 H new ATOM 0 HE1 PHE A 42 63.979 3.785 -3.753 1.00 0.00 H new ATOM 0 HE2 PHE A 42 60.861 3.737 -6.667 1.00 0.00 H new ATOM 0 HZ PHE A 42 63.155 4.349 -6.007 1.00 0.00 H new ATOM 615 N LYS A 43 61.095 0.788 0.162 1.00 0.00 N ATOM 616 CA LYS A 43 62.004 0.965 1.291 1.00 0.00 C ATOM 617 C LYS A 43 62.874 -0.269 1.509 1.00 0.00 C ATOM 618 O LYS A 43 63.877 -0.208 2.220 1.00 0.00 O ATOM 619 CB LYS A 43 61.206 1.255 2.557 1.00 0.00 C ATOM 620 CG LYS A 43 60.577 2.656 2.502 1.00 0.00 C ATOM 621 CD LYS A 43 61.471 3.742 3.128 1.00 0.00 C ATOM 622 CE LYS A 43 61.465 5.034 2.303 1.00 0.00 C ATOM 623 NZ LYS A 43 60.199 5.190 1.526 1.00 0.00 N ATOM 0 H LYS A 43 60.106 0.851 0.404 1.00 0.00 H new ATOM 0 HA LYS A 43 62.659 1.806 1.063 1.00 0.00 H new ATOM 0 HB2 LYS A 43 60.424 0.506 2.678 1.00 0.00 H new ATOM 0 HB3 LYS A 43 61.858 1.179 3.427 1.00 0.00 H new ATOM 0 HG2 LYS A 43 60.372 2.916 1.463 1.00 0.00 H new ATOM 0 HG3 LYS A 43 59.619 2.639 3.021 1.00 0.00 H new ATOM 0 HD2 LYS A 43 61.127 3.956 4.140 1.00 0.00 H new ATOM 0 HD3 LYS A 43 62.492 3.369 3.210 1.00 0.00 H new ATOM 0 HE2 LYS A 43 61.592 5.889 2.966 1.00 0.00 H new ATOM 0 HE3 LYS A 43 62.314 5.032 1.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 60.092 6.182 1.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 60.231 4.581 0.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 59.391 4.916 2.121 1.00 0.00 H new ATOM 637 N LYS A 44 62.485 -1.394 0.915 1.00 0.00 N ATOM 638 CA LYS A 44 63.232 -2.633 1.073 1.00 0.00 C ATOM 639 C LYS A 44 64.249 -2.794 -0.056 1.00 0.00 C ATOM 640 O LYS A 44 65.454 -2.837 0.191 1.00 0.00 O ATOM 641 CB LYS A 44 62.250 -3.821 1.070 1.00 0.00 C ATOM 642 CG LYS A 44 62.258 -4.682 2.348 1.00 0.00 C ATOM 643 CD LYS A 44 60.832 -5.114 2.708 1.00 0.00 C ATOM 644 CE LYS A 44 60.807 -6.300 3.701 1.00 0.00 C ATOM 645 NZ LYS A 44 62.134 -6.510 4.353 1.00 0.00 N ATOM 0 H LYS A 44 61.659 -1.471 0.322 1.00 0.00 H new ATOM 0 HA LYS A 44 63.772 -2.605 2.019 1.00 0.00 H new ATOM 0 HB2 LYS A 44 61.241 -3.438 0.916 1.00 0.00 H new ATOM 0 HB3 LYS A 44 62.481 -4.461 0.219 1.00 0.00 H new ATOM 0 HG2 LYS A 44 62.885 -5.561 2.198 1.00 0.00 H new ATOM 0 HG3 LYS A 44 62.693 -4.117 3.172 1.00 0.00 H new ATOM 0 HD2 LYS A 44 60.298 -4.269 3.143 1.00 0.00 H new ATOM 0 HD3 LYS A 44 60.300 -5.394 1.799 1.00 0.00 H new ATOM 0 HE2 LYS A 44 60.052 -6.117 4.466 1.00 0.00 H new ATOM 0 HE3 LYS A 44 60.514 -7.208 3.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 62.026 -7.157 5.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 62.797 -6.922 3.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 62.505 -5.598 4.688 1.00 0.00 H new ATOM 659 N PHE A 45 63.768 -2.885 -1.297 1.00 0.00 N ATOM 660 CA PHE A 45 64.655 -3.044 -2.439 1.00 0.00 C ATOM 661 C PHE A 45 65.196 -1.701 -2.891 1.00 0.00 C ATOM 662 O PHE A 45 66.380 -1.581 -3.205 1.00 0.00 O ATOM 663 CB PHE A 45 63.927 -3.705 -3.606 1.00 0.00 C ATOM 664 CG PHE A 45 64.110 -5.214 -3.643 1.00 0.00 C ATOM 665 CD1 PHE A 45 65.346 -5.750 -4.000 1.00 0.00 C ATOM 666 CD2 PHE A 45 63.056 -6.072 -3.327 1.00 0.00 C ATOM 667 CE1 PHE A 45 65.521 -7.123 -4.039 1.00 0.00 C ATOM 668 CE2 PHE A 45 63.242 -7.443 -3.368 1.00 0.00 C ATOM 669 CZ PHE A 45 64.473 -7.968 -3.723 1.00 0.00 C ATOM 0 H PHE A 45 62.776 -2.851 -1.531 1.00 0.00 H new ATOM 0 HA PHE A 45 65.482 -3.680 -2.124 1.00 0.00 H new ATOM 0 HB2 PHE A 45 62.864 -3.475 -3.541 1.00 0.00 H new ATOM 0 HB3 PHE A 45 64.289 -3.278 -4.541 1.00 0.00 H new ATOM 0 HD1 PHE A 45 66.168 -5.094 -4.246 1.00 0.00 H new ATOM 0 HD2 PHE A 45 62.094 -5.666 -3.050 1.00 0.00 H new ATOM 0 HE1 PHE A 45 66.480 -7.535 -4.317 1.00 0.00 H new ATOM 0 HE2 PHE A 45 62.425 -8.105 -3.122 1.00 0.00 H new ATOM 0 HZ PHE A 45 64.615 -9.038 -3.753 1.00 0.00 H new ATOM 679 N THR A 46 64.331 -0.689 -2.928 1.00 0.00 N ATOM 680 CA THR A 46 64.727 0.659 -3.345 1.00 0.00 C ATOM 681 C THR A 46 65.676 0.611 -4.541 1.00 0.00 C ATOM 682 O THR A 46 66.539 1.473 -4.697 1.00 0.00 O ATOM 683 CB THR A 46 65.394 1.390 -2.182 1.00 0.00 C ATOM 684 OG1 THR A 46 65.954 2.613 -2.636 1.00 0.00 O ATOM 685 CG2 THR A 46 66.476 0.525 -1.544 1.00 0.00 C ATOM 0 H THR A 46 63.347 -0.776 -2.674 1.00 0.00 H new ATOM 0 HA THR A 46 63.828 1.198 -3.645 1.00 0.00 H new ATOM 0 HB THR A 46 64.635 1.600 -1.428 1.00 0.00 H new ATOM 0 HG1 THR A 46 66.609 2.431 -3.342 1.00 0.00 H new ATOM 0 HG21 THR A 46 66.936 1.068 -0.718 1.00 0.00 H new ATOM 0 HG22 THR A 46 66.031 -0.397 -1.169 1.00 0.00 H new ATOM 0 HG23 THR A 46 67.235 0.285 -2.288 1.00 0.00 H new ATOM 693 N SER A 47 65.509 -0.407 -5.381 1.00 0.00 N ATOM 694 CA SER A 47 66.348 -0.573 -6.564 1.00 0.00 C ATOM 695 C SER A 47 67.793 -0.841 -6.160 1.00 0.00 C ATOM 696 O SER A 47 68.710 -0.153 -6.609 1.00 0.00 O ATOM 697 CB SER A 47 66.275 0.676 -7.433 1.00 0.00 C ATOM 698 OG SER A 47 66.951 0.461 -8.664 1.00 0.00 O ATOM 0 H SER A 47 64.799 -1.130 -5.264 1.00 0.00 H new ATOM 0 HA SER A 47 65.981 -1.427 -7.133 1.00 0.00 H new ATOM 0 HB2 SER A 47 65.233 0.935 -7.623 1.00 0.00 H new ATOM 0 HB3 SER A 47 66.722 1.520 -6.907 1.00 0.00 H new ATOM 0 HG SER A 47 67.887 0.230 -8.487 1.00 0.00 H new ATOM 704 N LYS A 48 67.990 -1.845 -5.309 1.00 0.00 N ATOM 705 CA LYS A 48 69.321 -2.212 -4.838 1.00 0.00 C ATOM 706 C LYS A 48 70.307 -2.276 -6.000 1.00 0.00 C ATOM 707 O LYS A 48 71.325 -1.582 -6.002 1.00 0.00 O ATOM 708 CB LYS A 48 69.266 -3.570 -4.133 1.00 0.00 C ATOM 709 CG LYS A 48 68.953 -3.437 -2.640 1.00 0.00 C ATOM 710 CD LYS A 48 70.217 -3.148 -1.829 1.00 0.00 C ATOM 711 CE LYS A 48 69.987 -2.036 -0.809 1.00 0.00 C ATOM 712 NZ LYS A 48 69.804 -0.716 -1.478 1.00 0.00 N ATOM 0 H LYS A 48 67.239 -2.422 -4.930 1.00 0.00 H new ATOM 0 HA LYS A 48 69.660 -1.450 -4.136 1.00 0.00 H new ATOM 0 HB2 LYS A 48 68.507 -4.193 -4.607 1.00 0.00 H new ATOM 0 HB3 LYS A 48 70.221 -4.081 -4.258 1.00 0.00 H new ATOM 0 HG2 LYS A 48 68.230 -2.635 -2.488 1.00 0.00 H new ATOM 0 HG3 LYS A 48 68.490 -4.356 -2.280 1.00 0.00 H new ATOM 0 HD2 LYS A 48 70.535 -4.055 -1.314 1.00 0.00 H new ATOM 0 HD3 LYS A 48 71.025 -2.863 -2.503 1.00 0.00 H new ATOM 0 HE2 LYS A 48 69.107 -2.267 -0.209 1.00 0.00 H new ATOM 0 HE3 LYS A 48 70.835 -1.985 -0.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 69.533 -0.003 -0.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 70.695 -0.431 -1.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 69.057 -0.792 -2.197 1.00 0.00 H new ATOM 726 N ALA A 49 70.002 -3.111 -6.987 1.00 0.00 N ATOM 727 CA ALA A 49 70.862 -3.267 -8.153 1.00 0.00 C ATOM 728 C ALA A 49 72.272 -3.653 -7.723 1.00 0.00 C ATOM 729 O ALA A 49 73.195 -2.841 -7.785 1.00 0.00 O ATOM 730 CB ALA A 49 70.901 -1.969 -8.954 1.00 0.00 C ATOM 0 H ALA A 49 69.163 -3.691 -7.002 1.00 0.00 H new ATOM 0 HA ALA A 49 70.456 -4.060 -8.781 1.00 0.00 H new ATOM 0 HB1 ALA A 49 71.547 -2.097 -9.823 1.00 0.00 H new ATOM 0 HB2 ALA A 49 69.894 -1.715 -9.284 1.00 0.00 H new ATOM 0 HB3 ALA A 49 71.291 -1.166 -8.328 1.00 0.00 H new ATOM 736 N SER A 50 72.431 -4.898 -7.284 1.00 0.00 N ATOM 737 CA SER A 50 73.726 -5.397 -6.839 1.00 0.00 C ATOM 738 C SER A 50 74.719 -5.403 -7.995 1.00 0.00 C ATOM 739 O SER A 50 75.753 -6.097 -7.888 1.00 0.00 O ATOM 740 CB SER A 50 73.574 -6.807 -6.282 1.00 0.00 C ATOM 741 OG SER A 50 74.369 -6.965 -5.114 1.00 0.00 O ATOM 742 OXT SER A 50 74.463 -4.714 -9.005 1.00 0.00 O ATOM 0 H SER A 50 71.676 -5.581 -7.227 1.00 0.00 H new ATOM 0 HA SER A 50 74.103 -4.739 -6.056 1.00 0.00 H new ATOM 0 HB2 SER A 50 72.528 -7.001 -6.047 1.00 0.00 H new ATOM 0 HB3 SER A 50 73.872 -7.537 -7.035 1.00 0.00 H new ATOM 0 HG SER A 50 74.261 -7.875 -4.765 1.00 0.00 H new TER 748 SER A 50