USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 352 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 16 SER OG : rot -44:sc= 0.312 USER MOD Set 1.2: A 23 MET CE :methyl -135:sc= -0.385 (180deg=-3.12!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= -0.0312 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -1.82 K(o=-1.8,f=-2.6!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 12:sc= 0.752 USER MOD Single : A 38 GLN : amide:sc= -0.391 X(o=-0.39,f=-0.15) USER MOD Single : A 39 ASN : amide:sc= -0.605 X(o=-0.61,f=-0.61) USER MOD Single : A 42 SER OG : rot 44:sc= 1.27 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 5 -10.272 -17.140 -7.116 1.00 0.00 N ATOM 2 CA SER A 5 -9.395 -17.731 -6.071 1.00 0.00 C ATOM 3 C SER A 5 -8.522 -16.665 -5.417 1.00 0.00 C ATOM 4 O SER A 5 -8.535 -16.501 -4.198 1.00 0.00 O ATOM 5 CB SER A 5 -8.519 -18.806 -6.719 1.00 0.00 C ATOM 6 OG SER A 5 -8.353 -19.917 -5.855 1.00 0.00 O ATOM 0 HA SER A 5 -10.016 -18.172 -5.291 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.972 -19.133 -7.655 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.545 -18.385 -6.967 1.00 0.00 H new ATOM 0 HG SER A 5 -7.791 -20.590 -6.292 1.00 0.00 H new ATOM 14 N GLN A 6 -7.764 -15.942 -6.236 1.00 0.00 N ATOM 15 CA GLN A 6 -6.884 -14.892 -5.737 1.00 0.00 C ATOM 16 C GLN A 6 -7.358 -13.519 -6.204 1.00 0.00 C ATOM 17 O GLN A 6 -8.081 -13.404 -7.194 1.00 0.00 O ATOM 18 CB GLN A 6 -5.448 -15.134 -6.203 1.00 0.00 C ATOM 19 CG GLN A 6 -5.331 -15.425 -7.691 1.00 0.00 C ATOM 20 CD GLN A 6 -3.902 -15.345 -8.190 1.00 0.00 C ATOM 21 OE1 GLN A 6 -3.496 -14.350 -8.790 1.00 0.00 O ATOM 22 NE2 GLN A 6 -3.130 -16.398 -7.945 1.00 0.00 N ATOM 0 H GLN A 6 -7.742 -16.065 -7.248 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.913 -14.917 -4.648 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.845 -14.258 -5.964 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.030 -15.971 -5.644 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.728 -16.419 -7.895 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.946 -14.716 -8.246 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.508 -17.202 -7.444 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.159 -16.402 -8.258 1.00 0.00 H new ATOM 31 N GLY A 7 -6.946 -12.481 -5.485 1.00 0.00 N ATOM 32 CA GLY A 7 -7.338 -11.130 -5.841 1.00 0.00 C ATOM 33 C GLY A 7 -6.559 -10.593 -7.026 1.00 0.00 C ATOM 34 O GLY A 7 -5.718 -11.290 -7.591 1.00 0.00 O ATOM 0 H GLY A 7 -6.348 -12.551 -4.662 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.403 -11.113 -6.073 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.188 -10.474 -4.984 1.00 0.00 H new ATOM 38 N GLU A 8 -6.841 -9.349 -7.401 1.00 0.00 N ATOM 39 CA GLU A 8 -6.161 -8.718 -8.526 1.00 0.00 C ATOM 40 C GLU A 8 -5.552 -7.382 -8.113 1.00 0.00 C ATOM 41 O GLU A 8 -5.585 -6.411 -8.868 1.00 0.00 O ATOM 42 CB GLU A 8 -7.135 -8.512 -9.688 1.00 0.00 C ATOM 43 CG GLU A 8 -7.429 -9.783 -10.467 1.00 0.00 C ATOM 44 CD GLU A 8 -8.905 -9.954 -10.770 1.00 0.00 C ATOM 45 OE1 GLU A 8 -9.736 -9.486 -9.964 1.00 0.00 O ATOM 46 OE2 GLU A 8 -9.231 -10.557 -11.815 1.00 0.00 O ATOM 0 H GLU A 8 -7.535 -8.759 -6.942 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.357 -9.379 -8.849 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.070 -8.109 -9.300 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.724 -7.766 -10.368 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.869 -9.769 -11.402 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.077 -10.643 -9.898 1.00 0.00 H new ATOM 53 N CYS A 9 -4.993 -7.342 -6.907 1.00 0.00 N ATOM 54 CA CYS A 9 -4.374 -6.127 -6.391 1.00 0.00 C ATOM 55 C CYS A 9 -3.254 -6.464 -5.405 1.00 0.00 C ATOM 56 O CYS A 9 -3.497 -6.622 -4.210 1.00 0.00 O ATOM 57 CB CYS A 9 -5.425 -5.245 -5.709 1.00 0.00 C ATOM 58 SG CYS A 9 -6.808 -4.752 -6.793 1.00 0.00 S ATOM 0 H CYS A 9 -4.956 -8.137 -6.269 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.942 -5.582 -7.230 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.826 -5.778 -4.847 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.938 -4.347 -5.330 1.00 0.00 H new ATOM 63 N PRO A 10 -2.006 -6.586 -5.900 1.00 0.00 N ATOM 64 CA PRO A 10 -0.847 -6.909 -5.066 1.00 0.00 C ATOM 65 C PRO A 10 -0.221 -5.668 -4.435 1.00 0.00 C ATOM 66 O PRO A 10 -0.773 -4.575 -4.527 1.00 0.00 O ATOM 67 CB PRO A 10 0.113 -7.538 -6.070 1.00 0.00 C ATOM 68 CG PRO A 10 -0.167 -6.822 -7.349 1.00 0.00 C ATOM 69 CD PRO A 10 -1.625 -6.427 -7.317 1.00 0.00 C ATOM 0 HA PRO A 10 -1.103 -7.551 -4.224 1.00 0.00 H new ATOM 0 HB2 PRO A 10 1.151 -7.410 -5.762 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.060 -8.610 -6.168 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.470 -5.943 -7.447 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.041 -7.464 -8.205 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.768 -5.401 -7.656 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -2.226 -7.064 -7.966 1.00 0.00 H new ATOM 77 N GLU A 11 0.937 -5.841 -3.797 1.00 0.00 N ATOM 78 CA GLU A 11 1.640 -4.735 -3.153 1.00 0.00 C ATOM 79 C GLU A 11 1.577 -3.472 -3.999 1.00 0.00 C ATOM 80 O GLU A 11 1.629 -3.524 -5.227 1.00 0.00 O ATOM 81 CB GLU A 11 3.098 -5.114 -2.883 1.00 0.00 C ATOM 82 CG GLU A 11 3.792 -4.193 -1.893 1.00 0.00 C ATOM 83 CD GLU A 11 4.172 -4.898 -0.606 1.00 0.00 C ATOM 84 OE1 GLU A 11 4.930 -5.888 -0.672 1.00 0.00 O ATOM 85 OE2 GLU A 11 3.709 -4.461 0.469 1.00 0.00 O ATOM 0 H GLU A 11 1.408 -6.742 -3.713 1.00 0.00 H new ATOM 0 HA GLU A 11 1.143 -4.533 -2.204 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.135 -6.135 -2.504 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.648 -5.103 -3.824 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.689 -3.780 -2.355 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.136 -3.353 -1.663 1.00 0.00 H new ATOM 92 N GLY A 12 1.438 -2.342 -3.325 1.00 0.00 N ATOM 93 CA GLY A 12 1.341 -1.074 -4.018 1.00 0.00 C ATOM 94 C GLY A 12 -0.037 -0.886 -4.614 1.00 0.00 C ATOM 95 O GLY A 12 -0.186 -0.331 -5.701 1.00 0.00 O ATOM 0 H GLY A 12 1.390 -2.279 -2.308 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.556 -0.260 -3.326 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.092 -1.028 -4.807 1.00 0.00 H new ATOM 99 N ARG A 13 -1.043 -1.381 -3.898 1.00 0.00 N ATOM 100 CA ARG A 13 -2.432 -1.302 -4.347 1.00 0.00 C ATOM 101 C ARG A 13 -3.259 -0.348 -3.489 1.00 0.00 C ATOM 102 O ARG A 13 -2.821 0.101 -2.430 1.00 0.00 O ATOM 103 CB ARG A 13 -3.074 -2.680 -4.256 1.00 0.00 C ATOM 104 CG ARG A 13 -3.380 -3.080 -2.822 1.00 0.00 C ATOM 105 CD ARG A 13 -2.625 -4.334 -2.409 1.00 0.00 C ATOM 106 NE ARG A 13 -3.321 -5.074 -1.360 1.00 0.00 N ATOM 107 CZ ARG A 13 -3.263 -4.760 -0.068 1.00 0.00 C ATOM 108 NH1 ARG A 13 -2.545 -3.720 0.338 1.00 0.00 N ATOM 109 NH2 ARG A 13 -3.926 -5.487 0.821 1.00 0.00 N ATOM 0 H ARG A 13 -0.921 -1.845 -2.998 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.417 -0.933 -5.373 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.996 -2.688 -4.838 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.409 -3.419 -4.703 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.117 -2.261 -2.153 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.451 -3.249 -2.713 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.490 -4.978 -3.278 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.630 -4.059 -2.059 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.885 -5.879 -1.634 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.034 -3.157 -0.342 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.504 -3.484 1.330 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.480 -6.287 0.515 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.882 -5.247 1.811 1.00 0.00 H new ATOM 123 N ALA A 14 -4.483 -0.101 -3.938 1.00 0.00 N ATOM 124 CA ALA A 14 -5.421 0.735 -3.206 1.00 0.00 C ATOM 125 C ALA A 14 -6.801 0.667 -3.845 1.00 0.00 C ATOM 126 O ALA A 14 -6.926 0.509 -5.059 1.00 0.00 O ATOM 127 CB ALA A 14 -4.937 2.173 -3.106 1.00 0.00 C ATOM 0 H ALA A 14 -4.850 -0.473 -4.814 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.488 0.348 -2.189 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.666 2.765 -2.552 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.979 2.199 -2.587 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.819 2.588 -4.107 1.00 0.00 H new ATOM 133 N TYR A 15 -7.834 0.785 -3.020 1.00 0.00 N ATOM 134 CA TYR A 15 -9.209 0.738 -3.501 1.00 0.00 C ATOM 135 C TYR A 15 -9.933 2.033 -3.159 1.00 0.00 C ATOM 136 O TYR A 15 -9.952 2.458 -2.003 1.00 0.00 O ATOM 137 CB TYR A 15 -9.947 -0.453 -2.887 1.00 0.00 C ATOM 138 CG TYR A 15 -11.382 -0.581 -3.346 1.00 0.00 C ATOM 139 CD1 TYR A 15 -11.701 -1.274 -4.508 1.00 0.00 C ATOM 140 CD2 TYR A 15 -12.419 -0.009 -2.619 1.00 0.00 C ATOM 141 CE1 TYR A 15 -13.012 -1.393 -4.930 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.731 -0.124 -3.034 1.00 0.00 C ATOM 143 CZ TYR A 15 -14.023 -0.817 -4.191 1.00 0.00 C ATOM 144 OH TYR A 15 -15.329 -0.933 -4.608 1.00 0.00 O ATOM 0 H TYR A 15 -7.745 0.914 -2.012 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.193 0.620 -4.584 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.412 -1.369 -3.137 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -9.929 -0.360 -1.801 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -10.912 -1.727 -5.090 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -12.195 0.535 -1.713 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.243 -1.935 -5.835 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -14.525 0.326 -2.456 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.917 -0.471 -3.974 1.00 0.00 H new ATOM 154 N SER A 16 -10.522 2.664 -4.168 1.00 0.00 N ATOM 155 CA SER A 16 -11.238 3.916 -3.959 1.00 0.00 C ATOM 156 C SER A 16 -12.743 3.674 -3.887 1.00 0.00 C ATOM 157 O SER A 16 -13.389 3.400 -4.898 1.00 0.00 O ATOM 158 CB SER A 16 -10.901 4.915 -5.073 1.00 0.00 C ATOM 159 OG SER A 16 -12.041 5.230 -5.858 1.00 0.00 O ATOM 0 H SER A 16 -10.518 2.332 -5.132 1.00 0.00 H new ATOM 0 HA SER A 16 -10.919 4.340 -3.007 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.498 5.828 -4.634 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.123 4.498 -5.712 1.00 0.00 H new ATOM 0 HG SER A 16 -12.536 4.409 -6.060 1.00 0.00 H new ATOM 165 N GLN A 17 -13.293 3.773 -2.680 1.00 0.00 N ATOM 166 CA GLN A 17 -14.722 3.562 -2.473 1.00 0.00 C ATOM 167 C GLN A 17 -15.543 4.548 -3.296 1.00 0.00 C ATOM 168 O GLN A 17 -16.683 4.265 -3.666 1.00 0.00 O ATOM 169 CB GLN A 17 -15.070 3.694 -0.988 1.00 0.00 C ATOM 170 CG GLN A 17 -15.264 2.359 -0.288 1.00 0.00 C ATOM 171 CD GLN A 17 -16.713 2.095 0.076 1.00 0.00 C ATOM 172 OE1 GLN A 17 -17.200 2.556 1.107 1.00 0.00 O ATOM 173 NE2 GLN A 17 -17.408 1.347 -0.773 1.00 0.00 N ATOM 0 H GLN A 17 -12.772 3.998 -1.832 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.967 2.553 -2.804 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -14.276 4.247 -0.485 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -15.982 4.283 -0.888 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -14.904 1.559 -0.934 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -14.656 2.336 0.616 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -16.963 0.986 -1.617 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -18.387 1.134 -0.582 1.00 0.00 H new ATOM 182 N ASP A 18 -14.954 5.701 -3.583 1.00 0.00 N ATOM 183 CA ASP A 18 -15.627 6.726 -4.369 1.00 0.00 C ATOM 184 C ASP A 18 -15.976 6.190 -5.753 1.00 0.00 C ATOM 185 O ASP A 18 -17.132 6.231 -6.174 1.00 0.00 O ATOM 186 CB ASP A 18 -14.743 7.968 -4.496 1.00 0.00 C ATOM 187 CG ASP A 18 -15.549 9.232 -4.724 1.00 0.00 C ATOM 188 OD1 ASP A 18 -16.010 9.830 -3.729 1.00 0.00 O ATOM 189 OD2 ASP A 18 -15.720 9.623 -5.897 1.00 0.00 O ATOM 0 H ASP A 18 -14.011 5.950 -3.283 1.00 0.00 H new ATOM 0 HA ASP A 18 -16.548 7.003 -3.856 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -14.146 8.080 -3.591 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -14.046 7.831 -5.323 1.00 0.00 H new ATOM 194 N LEU A 19 -14.968 5.678 -6.450 1.00 0.00 N ATOM 195 CA LEU A 19 -15.160 5.123 -7.779 1.00 0.00 C ATOM 196 C LEU A 19 -15.727 3.710 -7.699 1.00 0.00 C ATOM 197 O LEU A 19 -16.380 3.236 -8.629 1.00 0.00 O ATOM 198 CB LEU A 19 -13.838 5.111 -8.548 1.00 0.00 C ATOM 199 CG LEU A 19 -13.470 6.433 -9.225 1.00 0.00 C ATOM 200 CD1 LEU A 19 -14.418 6.722 -10.378 1.00 0.00 C ATOM 201 CD2 LEU A 19 -13.491 7.571 -8.217 1.00 0.00 C ATOM 0 H LEU A 19 -14.006 5.637 -6.112 1.00 0.00 H new ATOM 0 HA LEU A 19 -15.873 5.754 -8.309 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -13.038 4.838 -7.860 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.885 4.332 -9.309 1.00 0.00 H new ATOM 0 HG LEU A 19 -12.460 6.347 -9.625 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -14.142 7.666 -10.848 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -14.354 5.919 -11.112 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -15.439 6.789 -10.002 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -13.227 8.504 -8.716 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -14.489 7.659 -7.788 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -12.772 7.368 -7.424 1.00 0.00 H new ATOM 213 N GLY A 20 -15.468 3.043 -6.580 1.00 0.00 N ATOM 214 CA GLY A 20 -15.953 1.690 -6.392 1.00 0.00 C ATOM 215 C GLY A 20 -15.178 0.678 -7.210 1.00 0.00 C ATOM 216 O GLY A 20 -15.768 -0.149 -7.906 1.00 0.00 O ATOM 0 H GLY A 20 -14.930 3.417 -5.799 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -15.886 1.427 -5.336 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -17.007 1.644 -6.666 1.00 0.00 H new ATOM 220 N LYS A 21 -13.851 0.743 -7.131 1.00 0.00 N ATOM 221 CA LYS A 21 -12.999 -0.178 -7.876 1.00 0.00 C ATOM 222 C LYS A 21 -11.581 -0.184 -7.314 1.00 0.00 C ATOM 223 O LYS A 21 -11.160 0.767 -6.655 1.00 0.00 O ATOM 224 CB LYS A 21 -12.972 0.204 -9.356 1.00 0.00 C ATOM 225 CG LYS A 21 -12.502 1.628 -9.610 1.00 0.00 C ATOM 226 CD LYS A 21 -13.366 2.326 -10.648 1.00 0.00 C ATOM 227 CE LYS A 21 -13.313 1.611 -11.989 1.00 0.00 C ATOM 228 NZ LYS A 21 -14.492 1.935 -12.837 1.00 0.00 N ATOM 0 H LYS A 21 -13.345 1.421 -6.561 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.414 -1.181 -7.774 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.317 -0.486 -9.889 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.972 0.081 -9.773 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.526 2.192 -8.677 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.466 1.615 -9.948 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.397 2.367 -10.297 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.030 3.356 -10.770 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.400 1.891 -12.514 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.269 0.534 -11.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.418 1.428 -13.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.362 1.644 -12.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.521 2.959 -13.015 1.00 0.00 H new ATOM 242 N CYS A 22 -10.849 -1.262 -7.579 1.00 0.00 N ATOM 243 CA CYS A 22 -9.478 -1.388 -7.098 1.00 0.00 C ATOM 244 C CYS A 22 -8.483 -0.919 -8.153 1.00 0.00 C ATOM 245 O CYS A 22 -8.759 -0.967 -9.352 1.00 0.00 O ATOM 246 CB CYS A 22 -9.175 -2.839 -6.708 1.00 0.00 C ATOM 247 SG CYS A 22 -7.548 -3.074 -5.916 1.00 0.00 S ATOM 0 H CYS A 22 -11.181 -2.058 -8.123 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.375 -0.754 -6.217 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.952 -3.191 -6.029 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -9.226 -3.462 -7.601 1.00 0.00 H new ATOM 252 N MET A 23 -7.324 -0.471 -7.692 1.00 0.00 N ATOM 253 CA MET A 23 -6.269 0.007 -8.577 1.00 0.00 C ATOM 254 C MET A 23 -4.912 -0.171 -7.904 1.00 0.00 C ATOM 255 O MET A 23 -4.784 -0.944 -6.954 1.00 0.00 O ATOM 256 CB MET A 23 -6.504 1.478 -8.962 1.00 0.00 C ATOM 257 CG MET A 23 -7.486 2.204 -8.066 1.00 0.00 C ATOM 258 SD MET A 23 -9.168 2.194 -8.716 1.00 0.00 S ATOM 259 CE MET A 23 -9.687 3.867 -8.340 1.00 0.00 C ATOM 0 H MET A 23 -7.088 -0.428 -6.701 1.00 0.00 H new ATOM 0 HA MET A 23 -6.284 -0.581 -9.495 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.550 2.005 -8.939 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.867 1.520 -9.989 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.480 1.741 -7.079 1.00 0.00 H new ATOM 0 HG3 MET A 23 -7.158 3.235 -7.936 1.00 0.00 H new ATOM 0 HE1 MET A 23 -10.690 3.850 -7.914 1.00 0.00 H new ATOM 0 HE2 MET A 23 -8.996 4.310 -7.623 1.00 0.00 H new ATOM 0 HE3 MET A 23 -9.691 4.461 -9.254 1.00 0.00 H new ATOM 269 N GLU A 24 -3.900 0.531 -8.393 1.00 0.00 N ATOM 270 CA GLU A 24 -2.564 0.421 -7.822 1.00 0.00 C ATOM 271 C GLU A 24 -2.167 1.694 -7.096 1.00 0.00 C ATOM 272 O GLU A 24 -2.153 2.774 -7.684 1.00 0.00 O ATOM 273 CB GLU A 24 -1.535 0.102 -8.912 1.00 0.00 C ATOM 274 CG GLU A 24 -0.686 1.278 -9.338 1.00 0.00 C ATOM 275 CD GLU A 24 0.221 0.955 -10.509 1.00 0.00 C ATOM 276 OE1 GLU A 24 1.304 0.374 -10.279 1.00 0.00 O ATOM 277 OE2 GLU A 24 -0.150 1.282 -11.655 1.00 0.00 O ATOM 0 H GLU A 24 -3.976 1.178 -9.178 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.582 -0.395 -7.100 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.880 -0.692 -8.554 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.059 -0.287 -9.785 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.336 2.111 -9.607 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.079 1.607 -8.494 1.00 0.00 H new ATOM 284 N CYS A 25 -1.811 1.564 -5.827 1.00 0.00 N ATOM 285 CA CYS A 25 -1.382 2.709 -5.047 1.00 0.00 C ATOM 286 C CYS A 25 -0.223 3.394 -5.750 1.00 0.00 C ATOM 287 O CYS A 25 -0.031 4.604 -5.627 1.00 0.00 O ATOM 288 CB CYS A 25 -0.991 2.267 -3.635 1.00 0.00 C ATOM 289 SG CYS A 25 -0.156 3.540 -2.636 1.00 0.00 S ATOM 0 H CYS A 25 -1.811 0.679 -5.319 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.203 3.421 -4.958 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.890 1.945 -3.109 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.337 1.398 -3.710 1.00 0.00 H new ATOM 294 N SER A 26 0.524 2.614 -6.524 1.00 0.00 N ATOM 295 CA SER A 26 1.633 3.151 -7.286 1.00 0.00 C ATOM 296 C SER A 26 1.114 4.212 -8.252 1.00 0.00 C ATOM 297 O SER A 26 1.859 5.094 -8.678 1.00 0.00 O ATOM 298 CB SER A 26 2.349 2.038 -8.055 1.00 0.00 C ATOM 299 OG SER A 26 3.740 2.046 -7.788 1.00 0.00 O ATOM 0 H SER A 26 0.378 1.611 -6.637 1.00 0.00 H new ATOM 0 HA SER A 26 2.350 3.603 -6.601 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.928 1.072 -7.778 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.180 2.164 -9.124 1.00 0.00 H new ATOM 0 HG SER A 26 4.174 1.325 -8.290 1.00 0.00 H new ATOM 305 N VAL A 27 -0.182 4.127 -8.585 1.00 0.00 N ATOM 306 CA VAL A 27 -0.790 5.103 -9.493 1.00 0.00 C ATOM 307 C VAL A 27 -0.540 6.527 -9.001 1.00 0.00 C ATOM 308 O VAL A 27 -0.464 7.467 -9.792 1.00 0.00 O ATOM 309 CB VAL A 27 -2.315 4.875 -9.655 1.00 0.00 C ATOM 310 CG1 VAL A 27 -3.023 6.154 -10.093 1.00 0.00 C ATOM 311 CG2 VAL A 27 -2.588 3.754 -10.648 1.00 0.00 C ATOM 0 H VAL A 27 -0.818 3.405 -8.245 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.319 4.964 -10.466 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.712 4.585 -8.682 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.091 5.961 -10.198 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.866 6.931 -9.345 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.618 6.484 -11.050 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.664 3.610 -10.747 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.166 4.016 -11.618 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.130 2.832 -10.291 1.00 0.00 H new ATOM 321 N CYS A 28 -0.416 6.671 -7.688 1.00 0.00 N ATOM 322 CA CYS A 28 -0.178 7.973 -7.077 1.00 0.00 C ATOM 323 C CYS A 28 1.170 8.539 -7.511 1.00 0.00 C ATOM 324 O CYS A 28 1.985 7.839 -8.112 1.00 0.00 O ATOM 325 CB CYS A 28 -0.230 7.859 -5.552 1.00 0.00 C ATOM 326 SG CYS A 28 -1.916 7.872 -4.860 1.00 0.00 S ATOM 0 H CYS A 28 -0.476 5.900 -7.023 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.961 8.653 -7.411 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.268 6.937 -5.250 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.336 8.683 -5.118 1.00 0.00 H new ATOM 331 N LYS A 29 1.399 9.812 -7.201 1.00 0.00 N ATOM 332 CA LYS A 29 2.650 10.472 -7.558 1.00 0.00 C ATOM 333 C LYS A 29 3.444 10.845 -6.309 1.00 0.00 C ATOM 334 O LYS A 29 4.376 10.140 -5.924 1.00 0.00 O ATOM 335 CB LYS A 29 2.369 11.721 -8.400 1.00 0.00 C ATOM 336 CG LYS A 29 2.801 11.585 -9.851 1.00 0.00 C ATOM 337 CD LYS A 29 4.275 11.921 -10.030 1.00 0.00 C ATOM 338 CE LYS A 29 5.048 10.753 -10.621 1.00 0.00 C ATOM 339 NZ LYS A 29 6.517 10.908 -10.438 1.00 0.00 N ATOM 0 H LYS A 29 0.735 10.406 -6.704 1.00 0.00 H new ATOM 0 HA LYS A 29 3.247 9.776 -8.147 1.00 0.00 H new ATOM 0 HB2 LYS A 29 1.302 11.940 -8.366 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.883 12.573 -7.955 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.615 10.567 -10.193 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.198 12.246 -10.474 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.374 12.790 -10.681 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.706 12.193 -9.067 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.720 9.826 -10.151 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.822 10.669 -11.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.007 10.091 -10.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.835 11.779 -10.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.737 10.962 -9.423 1.00 0.00 H new ATOM 353 N ASN A 30 3.071 11.957 -5.680 1.00 0.00 N ATOM 354 CA ASN A 30 3.751 12.420 -4.475 1.00 0.00 C ATOM 355 C ASN A 30 3.123 13.711 -3.956 1.00 0.00 C ATOM 356 O ASN A 30 3.823 14.609 -3.488 1.00 0.00 O ATOM 357 CB ASN A 30 5.242 12.638 -4.758 1.00 0.00 C ATOM 358 CG ASN A 30 6.099 11.484 -4.275 1.00 0.00 C ATOM 359 OD1 ASN A 30 6.636 10.718 -5.074 1.00 0.00 O ATOM 360 ND2 ASN A 30 6.232 11.358 -2.959 1.00 0.00 N ATOM 0 H ASN A 30 2.302 12.553 -5.985 1.00 0.00 H new ATOM 0 HA ASN A 30 3.642 11.653 -3.708 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.389 12.772 -5.830 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.570 13.558 -4.273 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.798 10.602 -2.574 1.00 0.00 H new ATOM 0 HD22 ASN A 30 5.768 12.017 -2.334 1.00 0.00 H new ATOM 367 N SER A 31 1.799 13.799 -4.040 1.00 0.00 N ATOM 368 CA SER A 31 1.087 14.984 -3.575 1.00 0.00 C ATOM 369 C SER A 31 -0.253 14.610 -2.945 1.00 0.00 C ATOM 370 O SER A 31 -0.367 14.512 -1.724 1.00 0.00 O ATOM 371 CB SER A 31 0.871 15.961 -4.735 1.00 0.00 C ATOM 372 OG SER A 31 1.725 17.086 -4.620 1.00 0.00 O ATOM 0 H SER A 31 1.200 13.068 -4.424 1.00 0.00 H new ATOM 0 HA SER A 31 1.697 15.467 -2.812 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.058 15.454 -5.681 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.168 16.289 -4.749 1.00 0.00 H new ATOM 0 HG SER A 31 1.569 17.693 -5.373 1.00 0.00 H new ATOM 378 N GLU A 32 -1.267 14.407 -3.783 1.00 0.00 N ATOM 379 CA GLU A 32 -2.597 14.050 -3.302 1.00 0.00 C ATOM 380 C GLU A 32 -3.555 13.831 -4.478 1.00 0.00 C ATOM 381 O GLU A 32 -3.149 13.323 -5.524 1.00 0.00 O ATOM 382 CB GLU A 32 -3.122 15.146 -2.366 1.00 0.00 C ATOM 383 CG GLU A 32 -3.994 14.615 -1.239 1.00 0.00 C ATOM 384 CD GLU A 32 -4.811 15.706 -0.572 1.00 0.00 C ATOM 385 OE1 GLU A 32 -5.778 16.189 -1.196 1.00 0.00 O ATOM 386 OE2 GLU A 32 -4.481 16.076 0.574 1.00 0.00 O ATOM 0 H GLU A 32 -1.192 14.484 -4.797 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.533 13.115 -2.745 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.276 15.683 -1.938 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.695 15.867 -2.949 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.666 13.852 -1.632 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.363 14.131 -0.493 1.00 0.00 H new ATOM 393 N LYS A 33 -4.825 14.209 -4.307 1.00 0.00 N ATOM 394 CA LYS A 33 -5.825 14.046 -5.359 1.00 0.00 C ATOM 395 C LYS A 33 -6.176 12.574 -5.552 1.00 0.00 C ATOM 396 O LYS A 33 -6.380 12.112 -6.674 1.00 0.00 O ATOM 397 CB LYS A 33 -5.329 14.652 -6.677 1.00 0.00 C ATOM 398 CG LYS A 33 -6.044 15.937 -7.060 1.00 0.00 C ATOM 399 CD LYS A 33 -5.334 16.650 -8.200 1.00 0.00 C ATOM 400 CE LYS A 33 -6.294 17.517 -8.998 1.00 0.00 C ATOM 401 NZ LYS A 33 -5.647 18.772 -9.472 1.00 0.00 N ATOM 0 H LYS A 33 -5.182 14.630 -3.449 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.726 14.576 -5.051 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.260 14.850 -6.597 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.459 13.921 -7.475 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.069 15.711 -7.353 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.098 16.597 -6.194 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.531 17.268 -7.800 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.872 15.915 -8.859 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.665 16.954 -9.855 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.158 17.765 -8.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.335 19.335 -10.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.315 19.322 -8.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.838 18.537 -10.082 1.00 0.00 H new ATOM 415 N SER A 34 -6.249 11.842 -4.444 1.00 0.00 N ATOM 416 CA SER A 34 -6.578 10.424 -4.486 1.00 0.00 C ATOM 417 C SER A 34 -7.147 9.958 -3.151 1.00 0.00 C ATOM 418 O SER A 34 -6.453 9.959 -2.134 1.00 0.00 O ATOM 419 CB SER A 34 -5.341 9.601 -4.837 1.00 0.00 C ATOM 420 OG SER A 34 -5.017 9.724 -6.211 1.00 0.00 O ATOM 0 H SER A 34 -6.084 12.209 -3.507 1.00 0.00 H new ATOM 0 HA SER A 34 -7.335 10.277 -5.256 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.497 9.931 -4.231 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.517 8.553 -4.595 1.00 0.00 H new ATOM 0 HG SER A 34 -5.538 10.454 -6.606 1.00 0.00 H new ATOM 426 N ASP A 35 -8.410 9.554 -3.166 1.00 0.00 N ATOM 427 CA ASP A 35 -9.073 9.075 -1.958 1.00 0.00 C ATOM 428 C ASP A 35 -8.818 7.582 -1.751 1.00 0.00 C ATOM 429 O ASP A 35 -9.334 6.980 -0.809 1.00 0.00 O ATOM 430 CB ASP A 35 -10.577 9.341 -2.039 1.00 0.00 C ATOM 431 CG ASP A 35 -10.927 10.784 -1.735 1.00 0.00 C ATOM 432 OD1 ASP A 35 -10.102 11.474 -1.100 1.00 0.00 O ATOM 433 OD2 ASP A 35 -12.026 11.225 -2.133 1.00 0.00 O ATOM 0 H ASP A 35 -8.997 9.548 -4.000 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.660 9.616 -1.107 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.935 9.086 -3.036 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -11.097 8.689 -1.337 1.00 0.00 H new ATOM 438 N PHE A 36 -8.023 6.991 -2.640 1.00 0.00 N ATOM 439 CA PHE A 36 -7.703 5.572 -2.564 1.00 0.00 C ATOM 440 C PHE A 36 -6.268 5.352 -2.123 1.00 0.00 C ATOM 441 O PHE A 36 -5.922 4.273 -1.645 1.00 0.00 O ATOM 442 CB PHE A 36 -8.007 4.908 -3.918 1.00 0.00 C ATOM 443 CG PHE A 36 -6.801 4.520 -4.720 1.00 0.00 C ATOM 444 CD1 PHE A 36 -5.755 5.407 -4.919 1.00 0.00 C ATOM 445 CD2 PHE A 36 -6.716 3.256 -5.264 1.00 0.00 C ATOM 446 CE1 PHE A 36 -4.647 5.032 -5.650 1.00 0.00 C ATOM 447 CE2 PHE A 36 -5.610 2.874 -5.991 1.00 0.00 C ATOM 448 CZ PHE A 36 -4.577 3.761 -6.183 1.00 0.00 C ATOM 0 H PHE A 36 -7.588 7.477 -3.424 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.328 5.102 -1.805 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.609 4.017 -3.741 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.615 5.591 -4.512 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.808 6.400 -4.498 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.526 2.557 -5.118 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.838 5.730 -5.805 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.554 1.880 -6.409 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.709 3.462 -6.752 1.00 0.00 H new ATOM 458 N CYS A 37 -5.442 6.382 -2.228 1.00 0.00 N ATOM 459 CA CYS A 37 -4.068 6.265 -1.782 1.00 0.00 C ATOM 460 C CYS A 37 -4.032 6.041 -0.275 1.00 0.00 C ATOM 461 O CYS A 37 -2.966 5.854 0.311 1.00 0.00 O ATOM 462 CB CYS A 37 -3.263 7.510 -2.162 1.00 0.00 C ATOM 463 SG CYS A 37 -1.674 7.147 -2.979 1.00 0.00 S ATOM 0 H CYS A 37 -5.696 7.292 -2.612 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.611 5.409 -2.278 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.866 8.132 -2.824 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.072 8.095 -1.262 1.00 0.00 H new ATOM 468 N GLN A 38 -5.213 6.034 0.347 1.00 0.00 N ATOM 469 CA GLN A 38 -5.319 5.800 1.774 1.00 0.00 C ATOM 470 C GLN A 38 -5.306 4.309 2.060 1.00 0.00 C ATOM 471 O GLN A 38 -5.080 3.878 3.191 1.00 0.00 O ATOM 472 CB GLN A 38 -6.607 6.406 2.321 1.00 0.00 C ATOM 473 CG GLN A 38 -7.787 6.336 1.364 1.00 0.00 C ATOM 474 CD GLN A 38 -9.122 6.351 2.082 1.00 0.00 C ATOM 475 OE1 GLN A 38 -9.464 5.410 2.799 1.00 0.00 O ATOM 476 NE2 GLN A 38 -9.882 7.424 1.894 1.00 0.00 N ATOM 0 H GLN A 38 -6.105 6.189 -0.122 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.467 6.273 2.262 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -6.873 5.892 3.245 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.424 7.449 2.578 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.741 7.178 0.674 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.711 5.428 0.765 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -9.557 8.180 1.291 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.790 7.492 2.353 1.00 0.00 H new ATOM 485 N ASN A 39 -5.563 3.528 1.019 1.00 0.00 N ATOM 486 CA ASN A 39 -5.592 2.076 1.141 1.00 0.00 C ATOM 487 C ASN A 39 -4.186 1.505 1.267 1.00 0.00 C ATOM 488 O ASN A 39 -3.957 0.551 2.011 1.00 0.00 O ATOM 489 CB ASN A 39 -6.311 1.460 -0.059 1.00 0.00 C ATOM 490 CG ASN A 39 -7.424 0.519 0.359 1.00 0.00 C ATOM 491 OD1 ASN A 39 -8.495 0.954 0.782 1.00 0.00 O ATOM 492 ND2 ASN A 39 -7.176 -0.781 0.242 1.00 0.00 N ATOM 0 H ASN A 39 -5.755 3.876 0.080 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.139 1.824 2.050 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.724 2.255 -0.680 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.591 0.918 -0.672 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -7.888 -1.462 0.508 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.274 -1.098 -0.113 1.00 0.00 H new ATOM 499 N CYS A 40 -3.253 2.101 0.530 1.00 0.00 N ATOM 500 CA CYS A 40 -1.845 1.684 0.531 1.00 0.00 C ATOM 501 C CYS A 40 -1.435 1.064 1.870 1.00 0.00 C ATOM 502 O CYS A 40 -0.995 -0.085 1.920 1.00 0.00 O ATOM 503 CB CYS A 40 -0.940 2.881 0.218 1.00 0.00 C ATOM 504 SG CYS A 40 0.396 2.526 -0.967 1.00 0.00 S ATOM 0 H CYS A 40 -3.448 2.889 -0.088 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.729 0.923 -0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.553 3.691 -0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.498 3.240 1.148 1.00 0.00 H new ATOM 509 N PRO A 41 -1.575 1.818 2.976 1.00 0.00 N ATOM 510 CA PRO A 41 -1.220 1.334 4.312 1.00 0.00 C ATOM 511 C PRO A 41 -2.300 0.439 4.915 1.00 0.00 C ATOM 512 O PRO A 41 -2.790 0.696 6.014 1.00 0.00 O ATOM 513 CB PRO A 41 -1.092 2.626 5.115 1.00 0.00 C ATOM 514 CG PRO A 41 -2.078 3.546 4.485 1.00 0.00 C ATOM 515 CD PRO A 41 -2.092 3.203 3.018 1.00 0.00 C ATOM 0 HA PRO A 41 -0.320 0.720 4.303 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.316 2.464 6.169 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -0.081 3.029 5.062 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.067 3.417 4.925 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.794 4.587 4.639 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.097 3.268 2.601 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -1.464 3.882 2.442 1.00 0.00 H new ATOM 523 N SER A 42 -2.670 -0.610 4.188 1.00 0.00 N ATOM 524 CA SER A 42 -3.694 -1.538 4.654 1.00 0.00 C ATOM 525 C SER A 42 -3.132 -2.485 5.709 1.00 0.00 C ATOM 526 O SER A 42 -3.748 -2.704 6.752 1.00 0.00 O ATOM 527 CB SER A 42 -4.257 -2.341 3.480 1.00 0.00 C ATOM 528 OG SER A 42 -5.201 -1.580 2.746 1.00 0.00 O ATOM 0 H SER A 42 -2.277 -0.839 3.275 1.00 0.00 H new ATOM 0 HA SER A 42 -4.497 -0.956 5.106 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.444 -2.649 2.823 1.00 0.00 H new ATOM 0 HB3 SER A 42 -4.729 -3.251 3.851 1.00 0.00 H new ATOM 0 HG SER A 42 -4.859 -0.671 2.617 1.00 0.00 H new ATOM 534 N LYS A 43 -1.959 -3.044 5.431 1.00 0.00 N ATOM 535 CA LYS A 43 -1.314 -3.968 6.357 1.00 0.00 C ATOM 536 C LYS A 43 -1.033 -3.297 7.700 1.00 0.00 C ATOM 537 O LYS A 43 -0.852 -3.972 8.714 1.00 0.00 O ATOM 538 CB LYS A 43 -0.010 -4.499 5.757 1.00 0.00 C ATOM 539 CG LYS A 43 -0.213 -5.651 4.786 1.00 0.00 C ATOM 540 CD LYS A 43 0.803 -6.760 5.016 1.00 0.00 C ATOM 541 CE LYS A 43 0.539 -7.956 4.112 1.00 0.00 C ATOM 542 NZ LYS A 43 0.293 -9.199 4.895 1.00 0.00 N ATOM 0 H LYS A 43 -1.436 -2.873 4.572 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.996 -4.801 6.527 1.00 0.00 H new ATOM 0 HB2 LYS A 43 0.501 -3.686 5.242 1.00 0.00 H new ATOM 0 HB3 LYS A 43 0.645 -4.826 6.564 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.221 -6.050 4.899 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.128 -5.285 3.763 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.807 -6.378 4.832 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.768 -7.076 6.059 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.324 -7.749 3.478 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.392 -8.106 3.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.117 -9.991 4.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.126 -9.411 5.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.536 -9.065 5.508 1.00 0.00 H new ATOM 556 N THR A 44 -0.999 -1.970 7.700 1.00 0.00 N ATOM 557 CA THR A 44 -0.741 -1.212 8.918 1.00 0.00 C ATOM 558 C THR A 44 -1.137 0.251 8.744 1.00 0.00 C ATOM 559 O THR A 44 -0.511 0.988 7.983 1.00 0.00 O ATOM 560 CB THR A 44 0.737 -1.308 9.302 1.00 0.00 C ATOM 561 OG1 THR A 44 1.050 -0.385 10.328 1.00 0.00 O ATOM 562 CG2 THR A 44 1.674 -1.043 8.143 1.00 0.00 C ATOM 0 H THR A 44 -1.147 -1.396 6.870 1.00 0.00 H new ATOM 0 HA THR A 44 -1.346 -1.642 9.716 1.00 0.00 H new ATOM 0 HB THR A 44 0.882 -2.335 9.638 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.999 -0.463 10.560 1.00 0.00 H new ATOM 0 HG21 THR A 44 2.706 -1.127 8.483 1.00 0.00 H new ATOM 0 HG22 THR A 44 1.492 -1.772 7.354 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.500 -0.039 7.756 1.00 0.00 H new ATOM 570 N GLU A 45 -2.182 0.664 9.454 1.00 0.00 N ATOM 571 CA GLU A 45 -2.662 2.039 9.378 1.00 0.00 C ATOM 572 C GLU A 45 -1.800 2.965 10.229 1.00 0.00 C ATOM 573 O GLU A 45 -1.798 2.875 11.456 1.00 0.00 O ATOM 574 CB GLU A 45 -4.120 2.117 9.835 1.00 0.00 C ATOM 575 CG GLU A 45 -5.040 1.158 9.100 1.00 0.00 C ATOM 576 CD GLU A 45 -6.369 1.789 8.732 1.00 0.00 C ATOM 577 OE1 GLU A 45 -6.404 2.579 7.766 1.00 0.00 O ATOM 578 OE2 GLU A 45 -7.374 1.495 9.413 1.00 0.00 O ATOM 0 H GLU A 45 -2.712 0.066 10.088 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.595 2.364 8.340 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.169 1.907 10.903 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.482 3.135 9.693 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.545 0.809 8.194 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.219 0.282 9.724 1.00 0.00 H new ATOM 585 N GLN A 46 -1.067 3.855 9.567 1.00 0.00 N ATOM 586 CA GLN A 46 -0.199 4.800 10.261 1.00 0.00 C ATOM 587 C GLN A 46 -0.796 6.207 10.235 1.00 0.00 C ATOM 588 O GLN A 46 -0.802 6.864 9.194 1.00 0.00 O ATOM 589 CB GLN A 46 1.190 4.811 9.620 1.00 0.00 C ATOM 590 CG GLN A 46 1.783 3.425 9.432 1.00 0.00 C ATOM 591 CD GLN A 46 3.236 3.467 8.997 1.00 0.00 C ATOM 592 OE1 GLN A 46 3.548 3.307 7.818 1.00 0.00 O ATOM 593 NE2 GLN A 46 4.133 3.683 9.953 1.00 0.00 N ATOM 0 H GLN A 46 -1.057 3.942 8.551 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.111 4.481 11.300 1.00 0.00 H new ATOM 0 HB2 GLN A 46 1.130 5.306 8.651 1.00 0.00 H new ATOM 0 HB3 GLN A 46 1.863 5.404 10.240 1.00 0.00 H new ATOM 0 HG2 GLN A 46 1.703 2.870 10.367 1.00 0.00 H new ATOM 0 HG3 GLN A 46 1.200 2.882 8.688 1.00 0.00 H new ATOM 0 HE21 GLN A 46 3.829 3.810 10.918 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.126 3.721 9.722 1.00 0.00 H new ATOM 602 N PRO A 47 -1.306 6.691 11.382 1.00 0.00 N ATOM 603 CA PRO A 47 -1.905 8.027 11.475 1.00 0.00 C ATOM 604 C PRO A 47 -0.992 9.112 10.911 1.00 0.00 C ATOM 605 O PRO A 47 0.032 9.446 11.507 1.00 0.00 O ATOM 606 CB PRO A 47 -2.102 8.226 12.979 1.00 0.00 C ATOM 607 CG PRO A 47 -2.226 6.848 13.528 1.00 0.00 C ATOM 608 CD PRO A 47 -1.343 5.980 12.674 1.00 0.00 C ATOM 0 HA PRO A 47 -2.827 8.100 10.897 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -1.258 8.755 13.423 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -2.994 8.817 13.187 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -1.914 6.814 14.572 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -3.260 6.506 13.493 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -0.347 5.876 13.103 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -1.751 4.975 12.567 1.00 0.00 H new ATOM 616 N ASP A 48 -1.371 9.659 9.761 1.00 0.00 N ATOM 617 CA ASP A 48 -0.586 10.706 9.119 1.00 0.00 C ATOM 618 C ASP A 48 -1.436 11.496 8.131 1.00 0.00 C ATOM 619 O ASP A 48 -0.962 11.893 7.066 1.00 0.00 O ATOM 620 CB ASP A 48 0.625 10.101 8.405 1.00 0.00 C ATOM 621 CG ASP A 48 1.886 10.917 8.611 1.00 0.00 C ATOM 622 OD1 ASP A 48 1.775 12.152 8.766 1.00 0.00 O ATOM 623 OD2 ASP A 48 2.983 10.321 8.618 1.00 0.00 O ATOM 0 H ASP A 48 -2.216 9.395 9.255 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.236 11.389 9.893 1.00 0.00 H new ATOM 0 HB2 ASP A 48 0.789 9.087 8.769 1.00 0.00 H new ATOM 0 HB3 ASP A 48 0.414 10.026 7.338 1.00 0.00 H new ATOM 628 N PHE A 49 -2.694 11.722 8.492 1.00 0.00 N ATOM 629 CA PHE A 49 -3.611 12.466 7.637 1.00 0.00 C ATOM 630 C PHE A 49 -3.772 13.907 8.121 1.00 0.00 C ATOM 631 O PHE A 49 -3.565 14.851 7.358 1.00 0.00 O ATOM 632 CB PHE A 49 -4.975 11.771 7.580 1.00 0.00 C ATOM 633 CG PHE A 49 -5.288 11.173 6.238 1.00 0.00 C ATOM 634 CD1 PHE A 49 -4.477 10.188 5.697 1.00 0.00 C ATOM 635 CD2 PHE A 49 -6.394 11.595 5.518 1.00 0.00 C ATOM 636 CE1 PHE A 49 -4.763 9.636 4.463 1.00 0.00 C ATOM 637 CE2 PHE A 49 -6.686 11.047 4.283 1.00 0.00 C ATOM 638 CZ PHE A 49 -5.869 10.066 3.755 1.00 0.00 C ATOM 0 H PHE A 49 -3.102 11.401 9.370 1.00 0.00 H new ATOM 0 HA PHE A 49 -3.186 12.491 6.634 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.005 10.985 8.335 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.752 12.491 7.838 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.611 9.848 6.246 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -7.036 12.361 5.927 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -4.123 8.869 4.052 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -7.551 11.385 3.732 1.00 0.00 H new ATOM 0 HZ PHE A 49 -6.094 9.636 2.790 1.00 0.00 H new ATOM 648 N PRO A 50 -4.145 14.098 9.398 1.00 0.00 N ATOM 649 CA PRO A 50 -4.336 15.423 9.984 1.00 0.00 C ATOM 650 C PRO A 50 -3.016 16.053 10.418 1.00 0.00 C ATOM 651 O PRO A 50 -1.947 15.667 9.944 1.00 0.00 O ATOM 652 CB PRO A 50 -5.230 15.155 11.209 1.00 0.00 C ATOM 653 CG PRO A 50 -5.476 13.676 11.236 1.00 0.00 C ATOM 654 CD PRO A 50 -4.416 13.047 10.377 1.00 0.00 C ATOM 0 HA PRO A 50 -4.772 16.124 9.272 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -4.742 15.485 12.126 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -6.169 15.704 11.133 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -5.425 13.294 12.255 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -6.471 13.442 10.857 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -3.527 12.788 10.952 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -4.767 12.130 9.903 1.00 0.00 H new ATOM 662 N TRP A 51 -3.097 17.020 11.326 1.00 0.00 N ATOM 663 CA TRP A 51 -1.909 17.700 11.828 1.00 0.00 C ATOM 664 C TRP A 51 -1.486 17.123 13.176 1.00 0.00 C ATOM 665 O TRP A 51 -2.214 17.227 14.161 1.00 0.00 O ATOM 666 CB TRP A 51 -2.170 19.201 11.961 1.00 0.00 C ATOM 667 CG TRP A 51 -2.463 19.872 10.653 1.00 0.00 C ATOM 668 CD1 TRP A 51 -3.565 19.691 9.869 1.00 0.00 C ATOM 669 CD2 TRP A 51 -1.641 20.829 9.977 1.00 0.00 C ATOM 670 NE1 TRP A 51 -3.479 20.478 8.746 1.00 0.00 N ATOM 671 CE2 TRP A 51 -2.307 21.187 8.790 1.00 0.00 C ATOM 672 CE3 TRP A 51 -0.407 21.423 10.262 1.00 0.00 C ATOM 673 CZ2 TRP A 51 -1.781 22.108 7.889 1.00 0.00 C ATOM 674 CZ3 TRP A 51 0.114 22.337 9.365 1.00 0.00 C ATOM 675 CH2 TRP A 51 -0.572 22.672 8.192 1.00 0.00 C ATOM 0 H TRP A 51 -3.974 17.350 11.729 1.00 0.00 H new ATOM 0 HA TRP A 51 -1.101 17.544 11.114 1.00 0.00 H new ATOM 0 HB2 TRP A 51 -3.010 19.358 12.638 1.00 0.00 H new ATOM 0 HB3 TRP A 51 -1.301 19.675 12.417 1.00 0.00 H new ATOM 0 HD1 TRP A 51 -4.385 19.026 10.098 1.00 0.00 H new ATOM 0 HE1 TRP A 51 -4.174 20.527 8.001 1.00 0.00 H new ATOM 0 HE3 TRP A 51 0.129 21.172 11.166 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 -2.308 22.368 6.983 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 1.067 22.801 9.573 1.00 0.00 H new ATOM 0 HH2 TRP A 51 -0.138 23.390 7.512 1.00 0.00 H new ATOM 686 N ILE A 52 -0.306 16.514 13.208 1.00 0.00 N ATOM 687 CA ILE A 52 0.213 15.919 14.434 1.00 0.00 C ATOM 688 C ILE A 52 1.140 16.883 15.166 1.00 0.00 C ATOM 689 O ILE A 52 2.044 17.466 14.568 1.00 0.00 O ATOM 690 CB ILE A 52 0.975 14.612 14.146 1.00 0.00 C ATOM 691 CG1 ILE A 52 0.150 13.705 13.230 1.00 0.00 C ATOM 692 CG2 ILE A 52 1.311 13.897 15.446 1.00 0.00 C ATOM 693 CD1 ILE A 52 -1.214 13.363 13.787 1.00 0.00 C ATOM 0 H ILE A 52 0.309 16.419 12.400 1.00 0.00 H new ATOM 0 HA ILE A 52 -0.648 15.698 15.065 1.00 0.00 H new ATOM 0 HB ILE A 52 1.908 14.857 13.638 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.027 14.194 12.264 1.00 0.00 H new ATOM 0 HG13 ILE A 52 0.703 12.782 13.052 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.849 12.975 15.226 1.00 0.00 H new ATOM 0 HG22 ILE A 52 1.934 14.542 16.065 1.00 0.00 H new ATOM 0 HG23 ILE A 52 0.390 13.661 15.980 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.742 12.718 13.085 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -1.099 12.846 14.739 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -1.785 14.279 13.938 1.00 0.00 H new ATOM 705 N TRP A 53 0.909 17.045 16.465 1.00 0.00 N ATOM 706 CA TRP A 53 1.724 17.937 17.282 1.00 0.00 C ATOM 707 C TRP A 53 1.283 17.891 18.741 1.00 0.00 C ATOM 708 O TRP A 53 0.116 17.635 19.039 1.00 0.00 O ATOM 709 CB TRP A 53 1.637 19.371 16.751 1.00 0.00 C ATOM 710 CG TRP A 53 2.952 19.906 16.271 1.00 0.00 C ATOM 711 CD1 TRP A 53 4.184 19.652 16.803 1.00 0.00 C ATOM 712 CD2 TRP A 53 3.167 20.787 15.163 1.00 0.00 C ATOM 713 NE1 TRP A 53 5.151 20.321 16.093 1.00 0.00 N ATOM 714 CE2 TRP A 53 4.552 21.025 15.081 1.00 0.00 C ATOM 715 CE3 TRP A 53 2.323 21.398 14.232 1.00 0.00 C ATOM 716 CZ2 TRP A 53 5.110 21.847 14.106 1.00 0.00 C ATOM 717 CZ3 TRP A 53 2.878 22.214 13.263 1.00 0.00 C ATOM 718 CH2 TRP A 53 4.260 22.432 13.207 1.00 0.00 C ATOM 0 H TRP A 53 0.164 16.570 16.975 1.00 0.00 H new ATOM 0 HA TRP A 53 2.759 17.600 17.225 1.00 0.00 H new ATOM 0 HB2 TRP A 53 0.918 19.405 15.932 1.00 0.00 H new ATOM 0 HB3 TRP A 53 1.254 20.020 17.539 1.00 0.00 H new ATOM 0 HD1 TRP A 53 4.371 19.018 17.657 1.00 0.00 H new ATOM 0 HE1 TRP A 53 6.152 20.298 16.287 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.256 21.236 14.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 6.176 22.017 14.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.235 22.691 12.538 1.00 0.00 H new ATOM 0 HH2 TRP A 53 4.663 23.075 12.439 1.00 0.00 H new ATOM 729 N VAL A 54 2.223 18.141 19.647 1.00 0.00 N ATOM 730 CA VAL A 54 1.931 18.128 21.075 1.00 0.00 C ATOM 731 C VAL A 54 2.098 19.517 21.682 1.00 0.00 C ATOM 732 O VAL A 54 3.252 19.981 21.787 1.00 0.00 O ATOM 733 CB VAL A 54 2.843 17.140 21.827 1.00 0.00 C ATOM 734 CG1 VAL A 54 2.394 16.991 23.271 1.00 0.00 C ATOM 735 CG2 VAL A 54 2.861 15.791 21.124 1.00 0.00 C ATOM 0 H VAL A 54 3.193 18.355 19.417 1.00 0.00 H new ATOM 0 HA VAL A 54 0.895 17.808 21.182 1.00 0.00 H new ATOM 0 HB VAL A 54 3.858 17.538 21.827 1.00 0.00 H new ATOM 0 HG11 VAL A 54 3.050 16.289 23.786 1.00 0.00 H new ATOM 0 HG12 VAL A 54 2.438 17.960 23.768 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.371 16.616 23.297 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.510 15.105 21.669 1.00 0.00 H new ATOM 0 HG22 VAL A 54 1.850 15.384 21.091 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.236 15.915 20.108 1.00 0.00 H new TER 745 VAL A 54