USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 319 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 Set 1.1: A 30 LYS NZ :NH3+ -156:sc= 1.17 (180deg=0) USER MOD Set 1.2: A 33 GLN : amide:sc= 1.05 K(o=1.9,f=-4.7) USER MOD Set 1.3: A 36 GLN : amide:sc= -0.324 K(o=1.9,f=-0.026) USER MOD Single : A 1 ALA N :NH3+ -109:sc= 0.0853 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.449 X(o=-0.45,f=-0.048) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= -0.116 X(o=-0.12,f=-0.12) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.391 X(o=-0.39,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -25.809 5.981 0.532 1.00 0.00 N ATOM 2 CA ALA A 1 -25.267 4.944 -0.399 1.00 0.00 C ATOM 3 C ALA A 1 -26.026 3.623 -0.228 1.00 0.00 C ATOM 4 O ALA A 1 -26.727 3.422 0.747 1.00 0.00 O ATOM 5 CB ALA A 1 -23.799 4.773 -0.001 1.00 0.00 C ATOM 0 H1 ALA A 1 -26.330 6.698 -0.012 1.00 0.00 H new ATOM 0 H2 ALA A 1 -26.450 5.532 1.217 1.00 0.00 H new ATOM 0 H3 ALA A 1 -25.024 6.436 1.040 1.00 0.00 H new ATOM 0 HA ALA A 1 -25.374 5.238 -1.443 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -23.333 4.025 -0.642 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -23.278 5.724 -0.114 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -23.739 4.448 1.038 1.00 0.00 H new ATOM 10 N SER A 2 -25.887 2.720 -1.166 1.00 0.00 N ATOM 11 CA SER A 2 -26.596 1.408 -1.061 1.00 0.00 C ATOM 12 C SER A 2 -25.675 0.358 -0.429 1.00 0.00 C ATOM 13 O SER A 2 -24.465 0.489 -0.450 1.00 0.00 O ATOM 14 CB SER A 2 -26.938 1.019 -2.502 1.00 0.00 C ATOM 15 OG SER A 2 -28.351 0.976 -2.652 1.00 0.00 O ATOM 0 H SER A 2 -25.312 2.835 -2.001 1.00 0.00 H new ATOM 0 HA SER A 2 -27.486 1.472 -0.435 1.00 0.00 H new ATOM 0 HB2 SER A 2 -26.508 1.740 -3.198 1.00 0.00 H new ATOM 0 HB3 SER A 2 -26.505 0.048 -2.742 1.00 0.00 H new ATOM 0 HG SER A 2 -28.575 0.729 -3.574 1.00 0.00 H new ATOM 21 N ARG A 3 -26.240 -0.686 0.128 1.00 0.00 N ATOM 22 CA ARG A 3 -25.398 -1.752 0.759 1.00 0.00 C ATOM 23 C ARG A 3 -24.511 -2.412 -0.305 1.00 0.00 C ATOM 24 O ARG A 3 -23.310 -2.523 -0.140 1.00 0.00 O ATOM 25 CB ARG A 3 -26.392 -2.765 1.341 1.00 0.00 C ATOM 26 CG ARG A 3 -25.689 -3.624 2.399 1.00 0.00 C ATOM 27 CD ARG A 3 -26.435 -3.510 3.733 1.00 0.00 C ATOM 28 NE ARG A 3 -25.932 -2.250 4.353 1.00 0.00 N ATOM 29 CZ ARG A 3 -25.358 -2.281 5.526 1.00 0.00 C ATOM 30 NH1 ARG A 3 -24.082 -2.555 5.622 1.00 0.00 N ATOM 31 NH2 ARG A 3 -26.059 -2.039 6.602 1.00 0.00 N ATOM 0 H ARG A 3 -27.246 -0.846 0.173 1.00 0.00 H new ATOM 0 HA ARG A 3 -24.736 -1.355 1.529 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -27.240 -2.244 1.786 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -26.788 -3.399 0.547 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -25.659 -4.664 2.076 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -24.656 -3.297 2.519 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -27.513 -3.471 3.579 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -26.235 -4.371 4.371 1.00 0.00 H new ATOM 0 HE ARG A 3 -26.036 -1.363 3.860 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -23.536 -2.744 4.781 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -23.633 -2.579 6.538 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -27.054 -1.826 6.526 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -25.612 -2.063 7.518 1.00 0.00 H new ATOM 45 N ALA A 4 -25.096 -2.838 -1.398 1.00 0.00 N ATOM 46 CA ALA A 4 -24.293 -3.481 -2.486 1.00 0.00 C ATOM 47 C ALA A 4 -23.331 -2.463 -3.112 1.00 0.00 C ATOM 48 O ALA A 4 -22.219 -2.796 -3.472 1.00 0.00 O ATOM 49 CB ALA A 4 -25.320 -3.953 -3.518 1.00 0.00 C ATOM 0 H ALA A 4 -26.096 -2.768 -1.584 1.00 0.00 H new ATOM 0 HA ALA A 4 -23.684 -4.304 -2.113 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -24.806 -4.436 -4.349 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -26.004 -4.663 -3.052 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -25.883 -3.097 -3.889 1.00 0.00 H new ATOM 55 N ALA A 5 -23.750 -1.224 -3.239 1.00 0.00 N ATOM 56 CA ALA A 5 -22.860 -0.178 -3.836 1.00 0.00 C ATOM 57 C ALA A 5 -21.604 0.002 -2.973 1.00 0.00 C ATOM 58 O ALA A 5 -20.502 0.078 -3.482 1.00 0.00 O ATOM 59 CB ALA A 5 -23.692 1.105 -3.844 1.00 0.00 C ATOM 0 H ALA A 5 -24.672 -0.893 -2.954 1.00 0.00 H new ATOM 0 HA ALA A 5 -22.525 -0.448 -4.837 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -23.103 1.918 -4.269 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -24.589 0.953 -4.445 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -23.978 1.360 -2.823 1.00 0.00 H new ATOM 65 N LEU A 6 -21.767 0.063 -1.673 1.00 0.00 N ATOM 66 CA LEU A 6 -20.587 0.229 -0.767 1.00 0.00 C ATOM 67 C LEU A 6 -19.621 -0.953 -0.929 1.00 0.00 C ATOM 68 O LEU A 6 -18.417 -0.784 -0.915 1.00 0.00 O ATOM 69 CB LEU A 6 -21.170 0.256 0.649 1.00 0.00 C ATOM 70 CG LEU A 6 -20.165 0.900 1.607 1.00 0.00 C ATOM 71 CD1 LEU A 6 -20.395 2.412 1.653 1.00 0.00 C ATOM 72 CD2 LEU A 6 -20.352 0.314 3.009 1.00 0.00 C ATOM 0 H LEU A 6 -22.669 0.005 -1.200 1.00 0.00 H new ATOM 0 HA LEU A 6 -20.022 1.134 -0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -22.105 0.816 0.657 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -21.402 -0.757 0.977 1.00 0.00 H new ATOM 0 HG LEU A 6 -19.152 0.699 1.258 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -19.678 2.868 2.336 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -20.263 2.831 0.655 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -21.408 2.616 2.001 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -19.637 0.771 3.693 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -21.366 0.516 3.355 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -20.187 -0.763 2.978 1.00 0.00 H new ATOM 84 N ILE A 7 -20.143 -2.145 -1.089 1.00 0.00 N ATOM 85 CA ILE A 7 -19.260 -3.340 -1.260 1.00 0.00 C ATOM 86 C ILE A 7 -18.611 -3.312 -2.651 1.00 0.00 C ATOM 87 O ILE A 7 -17.428 -3.560 -2.795 1.00 0.00 O ATOM 88 CB ILE A 7 -20.188 -4.557 -1.112 1.00 0.00 C ATOM 89 CG1 ILE A 7 -20.782 -4.590 0.306 1.00 0.00 C ATOM 90 CG2 ILE A 7 -19.400 -5.847 -1.361 1.00 0.00 C ATOM 91 CD1 ILE A 7 -19.659 -4.573 1.349 1.00 0.00 C ATOM 0 H ILE A 7 -21.144 -2.342 -1.108 1.00 0.00 H new ATOM 0 HA ILE A 7 -18.451 -3.367 -0.530 1.00 0.00 H new ATOM 0 HB ILE A 7 -20.993 -4.478 -1.842 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -21.439 -3.733 0.453 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -21.392 -5.484 0.432 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -20.064 -6.705 -1.254 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -18.986 -5.832 -2.369 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -18.589 -5.923 -0.637 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -20.091 -4.597 2.349 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -19.019 -5.445 1.209 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -19.067 -3.666 1.231 1.00 0.00 H new ATOM 103 N GLU A 8 -19.376 -3.005 -3.673 1.00 0.00 N ATOM 104 CA GLU A 8 -18.803 -2.951 -5.056 1.00 0.00 C ATOM 105 C GLU A 8 -17.763 -1.827 -5.152 1.00 0.00 C ATOM 106 O GLU A 8 -16.658 -2.033 -5.624 1.00 0.00 O ATOM 107 CB GLU A 8 -19.995 -2.666 -5.976 1.00 0.00 C ATOM 108 CG GLU A 8 -19.606 -2.965 -7.427 1.00 0.00 C ATOM 109 CD GLU A 8 -20.868 -3.055 -8.289 1.00 0.00 C ATOM 110 OE1 GLU A 8 -21.370 -2.015 -8.681 1.00 0.00 O ATOM 111 OE2 GLU A 8 -21.311 -4.164 -8.541 1.00 0.00 O ATOM 0 H GLU A 8 -20.371 -2.790 -3.609 1.00 0.00 H new ATOM 0 HA GLU A 8 -18.297 -3.877 -5.329 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -20.848 -3.279 -5.684 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -20.302 -1.625 -5.878 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -18.949 -2.182 -7.807 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -19.050 -3.901 -7.480 1.00 0.00 H new ATOM 118 N GLU A 9 -18.101 -0.645 -4.695 1.00 0.00 N ATOM 119 CA GLU A 9 -17.129 0.492 -4.746 1.00 0.00 C ATOM 120 C GLU A 9 -15.987 0.254 -3.748 1.00 0.00 C ATOM 121 O GLU A 9 -14.846 0.577 -4.017 1.00 0.00 O ATOM 122 CB GLU A 9 -17.933 1.738 -4.357 1.00 0.00 C ATOM 123 CG GLU A 9 -17.593 2.887 -5.310 1.00 0.00 C ATOM 124 CD GLU A 9 -18.588 2.900 -6.474 1.00 0.00 C ATOM 125 OE1 GLU A 9 -18.410 2.112 -7.389 1.00 0.00 O ATOM 126 OE2 GLU A 9 -19.509 3.701 -6.432 1.00 0.00 O ATOM 0 H GLU A 9 -19.009 -0.419 -4.289 1.00 0.00 H new ATOM 0 HA GLU A 9 -16.677 0.599 -5.732 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -19.001 1.522 -4.398 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -17.705 2.024 -3.330 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -17.628 3.837 -4.777 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -16.577 2.771 -5.688 1.00 0.00 H new ATOM 133 N GLY A 10 -16.289 -0.313 -2.602 1.00 0.00 N ATOM 134 CA GLY A 10 -15.228 -0.580 -1.583 1.00 0.00 C ATOM 135 C GLY A 10 -14.157 -1.498 -2.177 1.00 0.00 C ATOM 136 O GLY A 10 -12.978 -1.253 -2.027 1.00 0.00 O ATOM 0 H GLY A 10 -17.229 -0.602 -2.330 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -14.777 0.358 -1.260 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.668 -1.043 -0.700 1.00 0.00 H new ATOM 140 N GLN A 11 -14.558 -2.546 -2.860 1.00 0.00 N ATOM 141 CA GLN A 11 -13.552 -3.472 -3.475 1.00 0.00 C ATOM 142 C GLN A 11 -12.706 -2.708 -4.503 1.00 0.00 C ATOM 143 O GLN A 11 -11.499 -2.839 -4.543 1.00 0.00 O ATOM 144 CB GLN A 11 -14.370 -4.577 -4.155 1.00 0.00 C ATOM 145 CG GLN A 11 -13.808 -5.951 -3.767 1.00 0.00 C ATOM 146 CD GLN A 11 -14.823 -6.698 -2.897 1.00 0.00 C ATOM 147 OE1 GLN A 11 -14.611 -6.874 -1.714 1.00 0.00 O ATOM 148 NE2 GLN A 11 -15.923 -7.153 -3.435 1.00 0.00 N ATOM 0 H GLN A 11 -15.533 -2.799 -3.017 1.00 0.00 H new ATOM 0 HA GLN A 11 -12.866 -3.887 -2.737 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -15.416 -4.504 -3.857 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -14.338 -4.453 -5.237 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -13.587 -6.530 -4.663 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -12.870 -5.831 -3.226 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -16.103 -7.007 -4.428 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -16.601 -7.655 -2.862 1.00 0.00 H new ATOM 157 N ARG A 12 -13.335 -1.897 -5.322 1.00 0.00 N ATOM 158 CA ARG A 12 -12.571 -1.105 -6.337 1.00 0.00 C ATOM 159 C ARG A 12 -11.650 -0.105 -5.623 1.00 0.00 C ATOM 160 O ARG A 12 -10.479 0.002 -5.935 1.00 0.00 O ATOM 161 CB ARG A 12 -13.631 -0.368 -7.165 1.00 0.00 C ATOM 162 CG ARG A 12 -13.544 -0.813 -8.627 1.00 0.00 C ATOM 163 CD ARG A 12 -14.419 -2.051 -8.842 1.00 0.00 C ATOM 164 NE ARG A 12 -14.536 -2.185 -10.323 1.00 0.00 N ATOM 165 CZ ARG A 12 -13.776 -3.031 -10.967 1.00 0.00 C ATOM 166 NH1 ARG A 12 -14.141 -4.281 -11.080 1.00 0.00 N ATOM 167 NH2 ARG A 12 -12.651 -2.624 -11.495 1.00 0.00 N ATOM 0 H ARG A 12 -14.344 -1.750 -5.331 1.00 0.00 H new ATOM 0 HA ARG A 12 -11.943 -1.735 -6.967 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -14.625 -0.577 -6.770 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -13.479 0.709 -7.093 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -13.871 -0.006 -9.283 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -12.510 -1.037 -8.888 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -13.965 -2.938 -8.400 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -15.398 -1.929 -8.378 1.00 0.00 H new ATOM 0 HE ARG A 12 -15.210 -1.615 -10.834 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -15.018 -4.596 -10.666 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -13.548 -4.942 -11.582 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -12.368 -1.648 -11.404 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -12.056 -3.282 -11.998 1.00 0.00 H new ATOM 181 N ILE A 13 -12.174 0.615 -4.658 1.00 0.00 N ATOM 182 CA ILE A 13 -11.333 1.599 -3.905 1.00 0.00 C ATOM 183 C ILE A 13 -10.221 0.857 -3.152 1.00 0.00 C ATOM 184 O ILE A 13 -9.084 1.290 -3.130 1.00 0.00 O ATOM 185 CB ILE A 13 -12.294 2.293 -2.926 1.00 0.00 C ATOM 186 CG1 ILE A 13 -13.173 3.289 -3.691 1.00 0.00 C ATOM 187 CG2 ILE A 13 -11.493 3.044 -1.856 1.00 0.00 C ATOM 188 CD1 ILE A 13 -14.254 3.846 -2.759 1.00 0.00 C ATOM 0 H ILE A 13 -13.148 0.563 -4.360 1.00 0.00 H new ATOM 0 HA ILE A 13 -10.848 2.322 -4.561 1.00 0.00 H new ATOM 0 HB ILE A 13 -12.921 1.541 -2.447 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -12.562 4.103 -4.082 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -13.635 2.798 -4.547 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -12.179 3.534 -1.165 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.868 2.339 -1.308 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -10.862 3.794 -2.333 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -14.877 4.554 -3.306 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -14.873 3.028 -2.390 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -13.783 4.353 -1.917 1.00 0.00 H new ATOM 200 N ALA A 14 -10.542 -0.259 -2.539 1.00 0.00 N ATOM 201 CA ALA A 14 -9.506 -1.038 -1.789 1.00 0.00 C ATOM 202 C ALA A 14 -8.367 -1.461 -2.727 1.00 0.00 C ATOM 203 O ALA A 14 -7.205 -1.326 -2.396 1.00 0.00 O ATOM 204 CB ALA A 14 -10.237 -2.270 -1.249 1.00 0.00 C ATOM 0 H ALA A 14 -11.478 -0.664 -2.526 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.056 -0.448 -0.990 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.539 -2.890 -0.687 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -11.049 -1.953 -0.595 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -10.644 -2.845 -2.081 1.00 0.00 H new ATOM 210 N GLU A 15 -8.692 -1.967 -3.894 1.00 0.00 N ATOM 211 CA GLU A 15 -7.624 -2.397 -4.856 1.00 0.00 C ATOM 212 C GLU A 15 -6.734 -1.205 -5.237 1.00 0.00 C ATOM 213 O GLU A 15 -5.526 -1.324 -5.311 1.00 0.00 O ATOM 214 CB GLU A 15 -8.373 -2.925 -6.085 1.00 0.00 C ATOM 215 CG GLU A 15 -9.111 -4.221 -5.725 1.00 0.00 C ATOM 216 CD GLU A 15 -8.144 -5.404 -5.793 1.00 0.00 C ATOM 217 OE1 GLU A 15 -7.477 -5.657 -4.803 1.00 0.00 O ATOM 218 OE2 GLU A 15 -8.092 -6.039 -6.832 1.00 0.00 O ATOM 0 H GLU A 15 -9.648 -2.101 -4.222 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.969 -3.155 -4.425 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.083 -2.177 -6.439 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.672 -3.109 -6.899 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.535 -4.143 -4.724 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.943 -4.379 -6.412 1.00 0.00 H new ATOM 225 N MET A 16 -7.323 -0.056 -5.466 1.00 0.00 N ATOM 226 CA MET A 16 -6.512 1.150 -5.829 1.00 0.00 C ATOM 227 C MET A 16 -5.613 1.556 -4.650 1.00 0.00 C ATOM 228 O MET A 16 -4.515 2.048 -4.836 1.00 0.00 O ATOM 229 CB MET A 16 -7.535 2.250 -6.129 1.00 0.00 C ATOM 230 CG MET A 16 -7.107 3.023 -7.379 1.00 0.00 C ATOM 231 SD MET A 16 -8.573 3.692 -8.205 1.00 0.00 S ATOM 232 CE MET A 16 -8.623 2.513 -9.578 1.00 0.00 C ATOM 0 H MET A 16 -8.330 0.099 -5.417 1.00 0.00 H new ATOM 0 HA MET A 16 -5.858 0.964 -6.681 1.00 0.00 H new ATOM 0 HB2 MET A 16 -8.521 1.812 -6.280 1.00 0.00 H new ATOM 0 HB3 MET A 16 -7.614 2.928 -5.279 1.00 0.00 H new ATOM 0 HG2 MET A 16 -6.429 3.832 -7.105 1.00 0.00 H new ATOM 0 HG3 MET A 16 -6.562 2.366 -8.057 1.00 0.00 H new ATOM 0 HE1 MET A 16 -9.468 2.745 -10.226 1.00 0.00 H new ATOM 0 HE2 MET A 16 -7.698 2.581 -10.150 1.00 0.00 H new ATOM 0 HE3 MET A 16 -8.733 1.502 -9.186 1.00 0.00 H new ATOM 242 N LEU A 17 -6.073 1.348 -3.437 1.00 0.00 N ATOM 243 CA LEU A 17 -5.249 1.716 -2.242 1.00 0.00 C ATOM 244 C LEU A 17 -4.136 0.683 -2.011 1.00 0.00 C ATOM 245 O LEU A 17 -3.112 0.990 -1.432 1.00 0.00 O ATOM 246 CB LEU A 17 -6.230 1.726 -1.061 1.00 0.00 C ATOM 247 CG LEU A 17 -6.594 3.170 -0.689 1.00 0.00 C ATOM 248 CD1 LEU A 17 -5.322 3.962 -0.363 1.00 0.00 C ATOM 249 CD2 LEU A 17 -7.325 3.836 -1.860 1.00 0.00 C ATOM 0 H LEU A 17 -6.983 0.939 -3.224 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.758 2.680 -2.371 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.131 1.171 -1.322 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.784 1.223 -0.203 1.00 0.00 H new ATOM 0 HG LEU A 17 -7.244 3.159 0.186 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.588 4.986 -0.100 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.807 3.494 0.476 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.665 3.970 -1.233 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.582 4.861 -1.593 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.678 3.841 -2.737 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.236 3.280 -2.084 1.00 0.00 H new ATOM 261 N LYS A 18 -4.329 -0.532 -2.462 1.00 0.00 N ATOM 262 CA LYS A 18 -3.279 -1.587 -2.273 1.00 0.00 C ATOM 263 C LYS A 18 -1.963 -1.150 -2.930 1.00 0.00 C ATOM 264 O LYS A 18 -0.902 -1.258 -2.342 1.00 0.00 O ATOM 265 CB LYS A 18 -3.832 -2.841 -2.959 1.00 0.00 C ATOM 266 CG LYS A 18 -4.826 -3.543 -2.028 1.00 0.00 C ATOM 267 CD LYS A 18 -4.202 -4.835 -1.487 1.00 0.00 C ATOM 268 CE LYS A 18 -4.031 -4.730 0.034 1.00 0.00 C ATOM 269 NZ LYS A 18 -2.563 -4.578 0.257 1.00 0.00 N ATOM 0 H LYS A 18 -5.168 -0.841 -2.953 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.065 -1.766 -1.219 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.323 -2.569 -3.893 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.016 -3.518 -3.213 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.094 -2.884 -1.203 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.746 -3.770 -2.567 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.836 -5.687 -1.733 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.236 -5.009 -1.960 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.580 -3.877 0.433 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.415 -5.619 0.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.373 -4.500 1.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.066 -5.408 -0.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.226 -3.720 -0.224 1.00 0.00 H new ATOM 283 N SER A 19 -2.029 -0.645 -4.140 1.00 0.00 N ATOM 284 CA SER A 19 -0.786 -0.182 -4.837 1.00 0.00 C ATOM 285 C SER A 19 -0.209 1.048 -4.122 1.00 0.00 C ATOM 286 O SER A 19 0.991 1.246 -4.081 1.00 0.00 O ATOM 287 CB SER A 19 -1.231 0.180 -6.256 1.00 0.00 C ATOM 288 OG SER A 19 -0.106 0.150 -7.126 1.00 0.00 O ATOM 0 H SER A 19 -2.890 -0.534 -4.675 1.00 0.00 H new ATOM 0 HA SER A 19 -0.007 -0.944 -4.841 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.990 -0.522 -6.601 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.685 1.171 -6.265 1.00 0.00 H new ATOM 0 HG SER A 19 -0.390 0.380 -8.035 1.00 0.00 H new ATOM 294 N LYS A 20 -1.058 1.873 -3.552 1.00 0.00 N ATOM 295 CA LYS A 20 -0.564 3.087 -2.829 1.00 0.00 C ATOM 296 C LYS A 20 0.267 2.672 -1.608 1.00 0.00 C ATOM 297 O LYS A 20 1.288 3.265 -1.315 1.00 0.00 O ATOM 298 CB LYS A 20 -1.825 3.840 -2.392 1.00 0.00 C ATOM 299 CG LYS A 20 -1.554 5.346 -2.410 1.00 0.00 C ATOM 300 CD LYS A 20 -1.642 5.866 -3.849 1.00 0.00 C ATOM 301 CE LYS A 20 -1.561 7.395 -3.850 1.00 0.00 C ATOM 302 NZ LYS A 20 -0.103 7.712 -3.874 1.00 0.00 N ATOM 0 H LYS A 20 -2.071 1.757 -3.557 1.00 0.00 H new ATOM 0 HA LYS A 20 0.077 3.706 -3.456 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.653 3.601 -3.059 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.121 3.525 -1.391 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.278 5.864 -1.780 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.567 5.553 -1.997 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.832 5.449 -4.447 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.576 5.541 -4.307 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.069 7.815 -4.718 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.040 7.815 -2.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.028 8.744 -3.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.354 7.307 -3.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.326 7.307 -4.730 1.00 0.00 H new ATOM 316 N ILE A 21 -0.159 1.652 -0.902 1.00 0.00 N ATOM 317 CA ILE A 21 0.610 1.185 0.293 1.00 0.00 C ATOM 318 C ILE A 21 1.867 0.424 -0.158 1.00 0.00 C ATOM 319 O ILE A 21 2.852 0.374 0.548 1.00 0.00 O ATOM 320 CB ILE A 21 -0.364 0.276 1.067 1.00 0.00 C ATOM 321 CG1 ILE A 21 -1.146 1.119 2.083 1.00 0.00 C ATOM 322 CG2 ILE A 21 0.405 -0.820 1.817 1.00 0.00 C ATOM 323 CD1 ILE A 21 -2.351 1.768 1.400 1.00 0.00 C ATOM 0 H ILE A 21 -1.007 1.123 -1.103 1.00 0.00 H new ATOM 0 HA ILE A 21 0.959 2.006 0.920 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.047 -0.190 0.357 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.479 0.492 2.910 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.499 1.887 2.506 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.298 -1.453 2.358 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.963 -1.426 1.103 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.097 -0.361 2.523 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.903 2.365 2.126 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.007 2.409 0.588 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.003 0.992 0.998 1.00 0.00 H new ATOM 335 N GLN A 22 1.834 -0.159 -1.333 1.00 0.00 N ATOM 336 CA GLN A 22 3.022 -0.914 -1.847 1.00 0.00 C ATOM 337 C GLN A 22 4.265 -0.013 -1.860 1.00 0.00 C ATOM 338 O GLN A 22 5.325 -0.404 -1.409 1.00 0.00 O ATOM 339 CB GLN A 22 2.650 -1.329 -3.275 1.00 0.00 C ATOM 340 CG GLN A 22 2.531 -2.852 -3.356 1.00 0.00 C ATOM 341 CD GLN A 22 2.114 -3.254 -4.772 1.00 0.00 C ATOM 342 OE1 GLN A 22 2.950 -3.547 -5.603 1.00 0.00 O ATOM 343 NE2 GLN A 22 0.848 -3.280 -5.086 1.00 0.00 N ATOM 0 H GLN A 22 1.031 -0.144 -1.962 1.00 0.00 H new ATOM 0 HA GLN A 22 3.259 -1.774 -1.221 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.707 -0.865 -3.565 1.00 0.00 H new ATOM 0 HB3 GLN A 22 3.407 -0.976 -3.975 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.483 -3.316 -3.100 1.00 0.00 H new ATOM 0 HG3 GLN A 22 1.797 -3.210 -2.634 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.145 -3.034 -4.389 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.562 -3.546 -6.028 1.00 0.00 H new ATOM 352 N GLY A 23 4.139 1.191 -2.370 1.00 0.00 N ATOM 353 CA GLY A 23 5.308 2.124 -2.408 1.00 0.00 C ATOM 354 C GLY A 23 5.796 2.388 -0.981 1.00 0.00 C ATOM 355 O GLY A 23 6.981 2.337 -0.703 1.00 0.00 O ATOM 0 H GLY A 23 3.275 1.566 -2.762 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.112 1.693 -3.005 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.024 3.061 -2.886 1.00 0.00 H new ATOM 359 N LEU A 24 4.890 2.655 -0.071 1.00 0.00 N ATOM 360 CA LEU A 24 5.295 2.907 1.347 1.00 0.00 C ATOM 361 C LEU A 24 5.853 1.618 1.966 1.00 0.00 C ATOM 362 O LEU A 24 6.838 1.640 2.680 1.00 0.00 O ATOM 363 CB LEU A 24 4.007 3.336 2.061 1.00 0.00 C ATOM 364 CG LEU A 24 4.356 4.142 3.318 1.00 0.00 C ATOM 365 CD1 LEU A 24 3.271 5.189 3.573 1.00 0.00 C ATOM 366 CD2 LEU A 24 4.445 3.199 4.522 1.00 0.00 C ATOM 0 H LEU A 24 3.887 2.709 -0.250 1.00 0.00 H new ATOM 0 HA LEU A 24 6.073 3.666 1.429 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.392 3.937 1.391 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.420 2.458 2.332 1.00 0.00 H new ATOM 0 HG LEU A 24 5.315 4.640 3.173 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.520 5.761 4.467 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.206 5.862 2.718 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.312 4.691 3.717 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.693 3.772 5.415 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.486 2.700 4.665 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.219 2.453 4.343 1.00 0.00 H new ATOM 378 N LEU A 25 5.228 0.497 1.684 1.00 0.00 N ATOM 379 CA LEU A 25 5.709 -0.808 2.239 1.00 0.00 C ATOM 380 C LEU A 25 7.124 -1.122 1.735 1.00 0.00 C ATOM 381 O LEU A 25 7.895 -1.768 2.415 1.00 0.00 O ATOM 382 CB LEU A 25 4.714 -1.854 1.723 1.00 0.00 C ATOM 383 CG LEU A 25 4.578 -2.986 2.744 1.00 0.00 C ATOM 384 CD1 LEU A 25 3.114 -3.425 2.829 1.00 0.00 C ATOM 385 CD2 LEU A 25 5.441 -4.174 2.308 1.00 0.00 C ATOM 0 H LEU A 25 4.401 0.431 1.090 1.00 0.00 H new ATOM 0 HA LEU A 25 5.760 -0.792 3.328 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.743 -1.391 1.548 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.054 -2.253 0.767 1.00 0.00 H new ATOM 0 HG LEU A 25 4.910 -2.634 3.721 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.018 -4.231 3.556 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.498 -2.581 3.139 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.782 -3.776 1.852 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.344 -4.980 3.035 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.110 -4.525 1.331 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.484 -3.863 2.248 1.00 0.00 H new ATOM 397 N GLN A 26 7.471 -0.670 0.551 1.00 0.00 N ATOM 398 CA GLN A 26 8.841 -0.942 0.009 1.00 0.00 C ATOM 399 C GLN A 26 9.913 -0.429 0.982 1.00 0.00 C ATOM 400 O GLN A 26 10.870 -1.118 1.283 1.00 0.00 O ATOM 401 CB GLN A 26 8.908 -0.175 -1.316 1.00 0.00 C ATOM 402 CG GLN A 26 10.157 -0.601 -2.093 1.00 0.00 C ATOM 403 CD GLN A 26 9.742 -1.427 -3.312 1.00 0.00 C ATOM 404 OE1 GLN A 26 9.549 -2.623 -3.212 1.00 0.00 O ATOM 405 NE2 GLN A 26 9.595 -0.837 -4.467 1.00 0.00 N ATOM 0 H GLN A 26 6.865 -0.125 -0.062 1.00 0.00 H new ATOM 0 HA GLN A 26 9.022 -2.008 -0.128 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.014 -0.372 -1.908 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.934 0.898 -1.126 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.719 0.278 -2.410 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.816 -1.186 -1.451 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.757 0.167 -4.551 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.318 -1.379 -5.285 1.00 0.00 H new ATOM 414 N GLN A 27 9.749 0.772 1.482 1.00 0.00 N ATOM 415 CA GLN A 27 10.751 1.327 2.445 1.00 0.00 C ATOM 416 C GLN A 27 10.577 0.670 3.817 1.00 0.00 C ATOM 417 O GLN A 27 11.540 0.381 4.502 1.00 0.00 O ATOM 418 CB GLN A 27 10.459 2.830 2.521 1.00 0.00 C ATOM 419 CG GLN A 27 10.795 3.494 1.180 1.00 0.00 C ATOM 420 CD GLN A 27 12.308 3.439 0.940 1.00 0.00 C ATOM 421 OE1 GLN A 27 13.059 4.162 1.564 1.00 0.00 O ATOM 422 NE2 GLN A 27 12.790 2.606 0.059 1.00 0.00 N ATOM 0 H GLN A 27 8.967 1.390 1.266 1.00 0.00 H new ATOM 0 HA GLN A 27 11.776 1.137 2.127 1.00 0.00 H new ATOM 0 HB2 GLN A 27 9.409 2.994 2.765 1.00 0.00 H new ATOM 0 HB3 GLN A 27 11.047 3.284 3.319 1.00 0.00 H new ATOM 0 HG2 GLN A 27 10.270 2.987 0.371 1.00 0.00 H new ATOM 0 HG3 GLN A 27 10.455 4.530 1.181 1.00 0.00 H new ATOM 0 HE21 GLN A 27 12.161 1.998 -0.466 1.00 0.00 H new ATOM 0 HE22 GLN A 27 13.796 2.563 -0.105 1.00 0.00 H new ATOM 431 N ALA A 28 9.355 0.421 4.212 1.00 0.00 N ATOM 432 CA ALA A 28 9.100 -0.232 5.535 1.00 0.00 C ATOM 433 C ALA A 28 9.635 -1.669 5.530 1.00 0.00 C ATOM 434 O ALA A 28 10.148 -2.153 6.520 1.00 0.00 O ATOM 435 CB ALA A 28 7.579 -0.224 5.702 1.00 0.00 C ATOM 0 H ALA A 28 8.517 0.642 3.674 1.00 0.00 H new ATOM 0 HA ALA A 28 9.599 0.289 6.352 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.315 -0.688 6.652 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.217 0.804 5.687 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.120 -0.782 4.886 1.00 0.00 H new ATOM 441 N SER A 29 9.522 -2.345 4.413 1.00 0.00 N ATOM 442 CA SER A 29 10.026 -3.751 4.314 1.00 0.00 C ATOM 443 C SER A 29 11.525 -3.794 4.638 1.00 0.00 C ATOM 444 O SER A 29 11.986 -4.665 5.350 1.00 0.00 O ATOM 445 CB SER A 29 9.778 -4.162 2.859 1.00 0.00 C ATOM 446 OG SER A 29 9.957 -5.566 2.723 1.00 0.00 O ATOM 0 H SER A 29 9.099 -1.981 3.559 1.00 0.00 H new ATOM 0 HA SER A 29 9.527 -4.421 5.015 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.768 -3.883 2.559 1.00 0.00 H new ATOM 0 HB3 SER A 29 10.464 -3.632 2.199 1.00 0.00 H new ATOM 0 HG SER A 29 9.796 -5.828 1.792 1.00 0.00 H new ATOM 452 N LYS A 30 12.280 -2.849 4.131 1.00 0.00 N ATOM 453 CA LYS A 30 13.749 -2.819 4.416 1.00 0.00 C ATOM 454 C LYS A 30 13.999 -2.398 5.871 1.00 0.00 C ATOM 455 O LYS A 30 14.920 -2.873 6.506 1.00 0.00 O ATOM 456 CB LYS A 30 14.325 -1.781 3.447 1.00 0.00 C ATOM 457 CG LYS A 30 15.828 -2.021 3.268 1.00 0.00 C ATOM 458 CD LYS A 30 16.074 -2.843 1.999 1.00 0.00 C ATOM 459 CE LYS A 30 16.551 -4.251 2.378 1.00 0.00 C ATOM 460 NZ LYS A 30 15.559 -5.181 1.763 1.00 0.00 N ATOM 0 H LYS A 30 11.942 -2.096 3.531 1.00 0.00 H new ATOM 0 HA LYS A 30 14.214 -3.796 4.285 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.819 -1.848 2.484 1.00 0.00 H new ATOM 0 HB3 LYS A 30 14.150 -0.775 3.830 1.00 0.00 H new ATOM 0 HG2 LYS A 30 16.353 -1.068 3.202 1.00 0.00 H new ATOM 0 HG3 LYS A 30 16.228 -2.546 4.136 1.00 0.00 H new ATOM 0 HD2 LYS A 30 15.158 -2.905 1.411 1.00 0.00 H new ATOM 0 HD3 LYS A 30 16.820 -2.352 1.375 1.00 0.00 H new ATOM 0 HE2 LYS A 30 17.556 -4.441 2.000 1.00 0.00 H new ATOM 0 HE3 LYS A 30 16.589 -4.376 3.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 15.559 -6.082 2.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.611 -4.756 1.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 15.815 -5.354 0.770 1.00 0.00 H new ATOM 474 N GLN A 31 13.182 -1.516 6.402 1.00 0.00 N ATOM 475 CA GLN A 31 13.368 -1.066 7.821 1.00 0.00 C ATOM 476 C GLN A 31 13.260 -2.258 8.785 1.00 0.00 C ATOM 477 O GLN A 31 13.908 -2.291 9.813 1.00 0.00 O ATOM 478 CB GLN A 31 12.234 -0.067 8.080 1.00 0.00 C ATOM 479 CG GLN A 31 12.496 1.227 7.301 1.00 0.00 C ATOM 480 CD GLN A 31 12.407 2.425 8.249 1.00 0.00 C ATOM 481 OE1 GLN A 31 11.330 2.898 8.549 1.00 0.00 O ATOM 482 NE2 GLN A 31 13.502 2.941 8.736 1.00 0.00 N ATOM 0 H GLN A 31 12.395 -1.089 5.914 1.00 0.00 H new ATOM 0 HA GLN A 31 14.350 -0.620 7.978 1.00 0.00 H new ATOM 0 HB2 GLN A 31 11.280 -0.498 7.777 1.00 0.00 H new ATOM 0 HB3 GLN A 31 12.162 0.147 9.146 1.00 0.00 H new ATOM 0 HG2 GLN A 31 13.482 1.190 6.837 1.00 0.00 H new ATOM 0 HG3 GLN A 31 11.768 1.332 6.496 1.00 0.00 H new ATOM 0 HE21 GLN A 31 14.408 2.545 8.485 1.00 0.00 H new ATOM 0 HE22 GLN A 31 13.452 3.740 9.368 1.00 0.00 H new ATOM 491 N ALA A 32 12.447 -3.236 8.459 1.00 0.00 N ATOM 492 CA ALA A 32 12.295 -4.427 9.353 1.00 0.00 C ATOM 493 C ALA A 32 13.362 -5.497 9.051 1.00 0.00 C ATOM 494 O ALA A 32 13.402 -6.531 9.690 1.00 0.00 O ATOM 495 CB ALA A 32 10.896 -4.969 9.053 1.00 0.00 C ATOM 0 H ALA A 32 11.882 -3.260 7.610 1.00 0.00 H new ATOM 0 HA ALA A 32 12.423 -4.159 10.402 1.00 0.00 H new ATOM 0 HB1 ALA A 32 10.706 -5.847 9.670 1.00 0.00 H new ATOM 0 HB2 ALA A 32 10.154 -4.202 9.274 1.00 0.00 H new ATOM 0 HB3 ALA A 32 10.831 -5.245 8.000 1.00 0.00 H new ATOM 501 N GLN A 33 14.222 -5.267 8.083 1.00 0.00 N ATOM 502 CA GLN A 33 15.270 -6.285 7.758 1.00 0.00 C ATOM 503 C GLN A 33 16.640 -5.875 8.329 1.00 0.00 C ATOM 504 O GLN A 33 17.672 -6.212 7.778 1.00 0.00 O ATOM 505 CB GLN A 33 15.314 -6.331 6.227 1.00 0.00 C ATOM 506 CG GLN A 33 15.058 -7.764 5.752 1.00 0.00 C ATOM 507 CD GLN A 33 15.517 -7.912 4.299 1.00 0.00 C ATOM 508 OE1 GLN A 33 14.944 -7.322 3.405 1.00 0.00 O ATOM 509 NE2 GLN A 33 16.538 -8.680 4.023 1.00 0.00 N ATOM 0 H GLN A 33 14.242 -4.424 7.509 1.00 0.00 H new ATOM 0 HA GLN A 33 15.039 -7.257 8.194 1.00 0.00 H new ATOM 0 HB2 GLN A 33 14.564 -5.659 5.811 1.00 0.00 H new ATOM 0 HB3 GLN A 33 16.284 -5.986 5.870 1.00 0.00 H new ATOM 0 HG2 GLN A 33 15.594 -8.470 6.387 1.00 0.00 H new ATOM 0 HG3 GLN A 33 13.997 -8.002 5.835 1.00 0.00 H new ATOM 0 HE21 GLN A 33 17.020 -9.176 4.772 1.00 0.00 H new ATOM 0 HE22 GLN A 33 16.852 -8.783 3.058 1.00 0.00 H new ATOM 518 N ASP A 34 16.662 -5.162 9.430 1.00 0.00 N ATOM 519 CA ASP A 34 17.970 -4.748 10.031 1.00 0.00 C ATOM 520 C ASP A 34 18.336 -5.668 11.209 1.00 0.00 C ATOM 521 O ASP A 34 19.498 -5.927 11.460 1.00 0.00 O ATOM 522 CB ASP A 34 17.772 -3.291 10.483 1.00 0.00 C ATOM 523 CG ASP A 34 16.861 -3.213 11.715 1.00 0.00 C ATOM 524 OD1 ASP A 34 15.761 -3.741 11.658 1.00 0.00 O ATOM 525 OD2 ASP A 34 17.278 -2.612 12.693 1.00 0.00 O ATOM 0 H ASP A 34 15.834 -4.850 9.937 1.00 0.00 H new ATOM 0 HA ASP A 34 18.794 -4.827 9.322 1.00 0.00 H new ATOM 0 HB2 ASP A 34 18.739 -2.844 10.713 1.00 0.00 H new ATOM 0 HB3 ASP A 34 17.338 -2.710 9.669 1.00 0.00 H new ATOM 530 N ILE A 35 17.354 -6.183 11.916 1.00 0.00 N ATOM 531 CA ILE A 35 17.647 -7.107 13.059 1.00 0.00 C ATOM 532 C ILE A 35 17.267 -8.541 12.658 1.00 0.00 C ATOM 533 O ILE A 35 16.572 -9.238 13.374 1.00 0.00 O ATOM 534 CB ILE A 35 16.778 -6.613 14.231 1.00 0.00 C ATOM 535 CG1 ILE A 35 17.093 -5.142 14.540 1.00 0.00 C ATOM 536 CG2 ILE A 35 17.062 -7.455 15.480 1.00 0.00 C ATOM 537 CD1 ILE A 35 18.595 -4.963 14.792 1.00 0.00 C ATOM 0 H ILE A 35 16.364 -6.003 11.750 1.00 0.00 H new ATOM 0 HA ILE A 35 18.702 -7.111 13.334 1.00 0.00 H new ATOM 0 HB ILE A 35 15.729 -6.710 13.951 1.00 0.00 H new ATOM 0 HG12 ILE A 35 16.779 -4.513 13.707 1.00 0.00 H new ATOM 0 HG13 ILE A 35 16.529 -4.818 15.415 1.00 0.00 H new ATOM 0 HG21 ILE A 35 16.445 -7.101 16.306 1.00 0.00 H new ATOM 0 HG22 ILE A 35 16.829 -8.500 15.275 1.00 0.00 H new ATOM 0 HG23 ILE A 35 18.114 -7.364 15.749 1.00 0.00 H new ATOM 0 HD11 ILE A 35 18.805 -3.916 15.010 1.00 0.00 H new ATOM 0 HD12 ILE A 35 18.898 -5.578 15.640 1.00 0.00 H new ATOM 0 HD13 ILE A 35 19.151 -5.268 13.906 1.00 0.00 H new ATOM 549 N GLN A 36 17.715 -8.982 11.509 1.00 0.00 N ATOM 550 CA GLN A 36 17.379 -10.367 11.052 1.00 0.00 C ATOM 551 C GLN A 36 18.450 -11.365 11.523 1.00 0.00 C ATOM 552 O GLN A 36 19.610 -11.015 11.645 1.00 0.00 O ATOM 553 CB GLN A 36 17.329 -10.286 9.517 1.00 0.00 C ATOM 554 CG GLN A 36 18.745 -10.126 8.944 1.00 0.00 C ATOM 555 CD GLN A 36 18.730 -9.113 7.794 1.00 0.00 C ATOM 556 OE1 GLN A 36 17.835 -9.120 6.970 1.00 0.00 O ATOM 557 NE2 GLN A 36 19.692 -8.235 7.703 1.00 0.00 N ATOM 0 H GLN A 36 18.298 -8.444 10.868 1.00 0.00 H new ATOM 0 HA GLN A 36 16.433 -10.718 11.464 1.00 0.00 H new ATOM 0 HB2 GLN A 36 16.866 -11.187 9.114 1.00 0.00 H new ATOM 0 HB3 GLN A 36 16.708 -9.444 9.211 1.00 0.00 H new ATOM 0 HG2 GLN A 36 19.428 -9.792 9.726 1.00 0.00 H new ATOM 0 HG3 GLN A 36 19.114 -11.088 8.588 1.00 0.00 H new ATOM 0 HE21 GLN A 36 20.443 -8.228 8.393 1.00 0.00 H new ATOM 0 HE22 GLN A 36 19.693 -7.556 6.942 1.00 0.00 H new ATOM 566 N PRO A 37 18.021 -12.580 11.779 1.00 0.00 N ATOM 567 CA PRO A 37 18.957 -13.635 12.245 1.00 0.00 C ATOM 568 C PRO A 37 19.836 -14.125 11.085 1.00 0.00 C ATOM 569 O PRO A 37 19.365 -14.765 10.164 1.00 0.00 O ATOM 570 CB PRO A 37 18.029 -14.746 12.735 1.00 0.00 C ATOM 571 CG PRO A 37 16.751 -14.547 11.983 1.00 0.00 C ATOM 572 CD PRO A 37 16.643 -13.079 11.663 1.00 0.00 C ATOM 0 HA PRO A 37 19.643 -13.288 13.018 1.00 0.00 H new ATOM 0 HB2 PRO A 37 18.454 -15.730 12.537 1.00 0.00 H new ATOM 0 HB3 PRO A 37 17.868 -14.679 13.811 1.00 0.00 H new ATOM 0 HG2 PRO A 37 16.747 -15.141 11.069 1.00 0.00 H new ATOM 0 HG3 PRO A 37 15.899 -14.874 12.580 1.00 0.00 H new ATOM 0 HD2 PRO A 37 16.245 -12.918 10.661 1.00 0.00 H new ATOM 0 HD3 PRO A 37 15.975 -12.569 12.357 1.00 0.00 H new ATOM 580 N ALA A 38 21.110 -13.828 11.131 1.00 0.00 N ATOM 581 CA ALA A 38 22.029 -14.275 10.038 1.00 0.00 C ATOM 582 C ALA A 38 22.623 -15.648 10.378 1.00 0.00 C ATOM 583 O ALA A 38 22.708 -16.521 9.536 1.00 0.00 O ATOM 584 CB ALA A 38 23.130 -13.213 9.978 1.00 0.00 C ATOM 0 H ALA A 38 21.555 -13.295 11.878 1.00 0.00 H new ATOM 0 HA ALA A 38 21.514 -14.377 9.083 1.00 0.00 H new ATOM 0 HB1 ALA A 38 23.844 -13.473 9.197 1.00 0.00 H new ATOM 0 HB2 ALA A 38 22.687 -12.242 9.756 1.00 0.00 H new ATOM 0 HB3 ALA A 38 23.644 -13.167 10.938 1.00 0.00 H new ATOM 590 N MET A 39 23.024 -15.844 11.612 1.00 0.00 N ATOM 591 CA MET A 39 23.606 -17.161 12.019 1.00 0.00 C ATOM 592 C MET A 39 22.548 -18.026 12.729 1.00 0.00 C ATOM 593 O MET A 39 22.877 -18.955 13.443 1.00 0.00 O ATOM 594 CB MET A 39 24.759 -16.818 12.973 1.00 0.00 C ATOM 595 CG MET A 39 24.220 -16.124 14.231 1.00 0.00 C ATOM 596 SD MET A 39 25.339 -16.434 15.619 1.00 0.00 S ATOM 597 CE MET A 39 24.541 -17.944 16.223 1.00 0.00 C ATOM 0 H MET A 39 22.973 -15.147 12.355 1.00 0.00 H new ATOM 0 HA MET A 39 23.951 -17.736 11.159 1.00 0.00 H new ATOM 0 HB2 MET A 39 25.293 -17.727 13.251 1.00 0.00 H new ATOM 0 HB3 MET A 39 25.476 -16.169 12.470 1.00 0.00 H new ATOM 0 HG2 MET A 39 24.128 -15.052 14.057 1.00 0.00 H new ATOM 0 HG3 MET A 39 23.222 -16.495 14.465 1.00 0.00 H new ATOM 0 HE1 MET A 39 25.079 -18.316 17.095 1.00 0.00 H new ATOM 0 HE2 MET A 39 23.509 -17.725 16.499 1.00 0.00 H new ATOM 0 HE3 MET A 39 24.554 -18.701 15.439 1.00 0.00 H new ATOM 607 N GLN A 40 21.283 -17.726 12.540 1.00 0.00 N ATOM 608 CA GLN A 40 20.210 -18.526 13.202 1.00 0.00 C ATOM 609 C GLN A 40 19.076 -18.816 12.210 1.00 0.00 C ATOM 610 O GLN A 40 18.702 -19.970 12.094 1.00 0.00 O ATOM 611 CB GLN A 40 19.710 -17.647 14.354 1.00 0.00 C ATOM 612 CG GLN A 40 19.148 -18.531 15.470 1.00 0.00 C ATOM 613 CD GLN A 40 20.297 -19.243 16.188 1.00 0.00 C ATOM 614 OE1 GLN A 40 20.968 -18.659 17.015 1.00 0.00 O ATOM 615 NE2 GLN A 40 20.556 -20.491 15.903 1.00 0.00 N ATOM 616 OXT GLN A 40 18.603 -17.881 11.583 1.00 0.00 O ATOM 0 H GLN A 40 20.951 -16.960 11.954 1.00 0.00 H new ATOM 0 HA GLN A 40 20.573 -19.491 13.557 1.00 0.00 H new ATOM 0 HB2 GLN A 40 20.526 -17.035 14.738 1.00 0.00 H new ATOM 0 HB3 GLN A 40 18.940 -16.964 13.995 1.00 0.00 H new ATOM 0 HG2 GLN A 40 18.583 -17.925 16.178 1.00 0.00 H new ATOM 0 HG3 GLN A 40 18.456 -19.263 15.054 1.00 0.00 H new ATOM 0 HE21 GLN A 40 19.993 -20.983 15.209 1.00 0.00 H new ATOM 0 HE22 GLN A 40 21.321 -20.974 16.375 1.00 0.00 H new TER 625 GLN A 40