USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 318 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 30 GLN : amide:sc= -0.679 K(o=-0.68,f=-4.2!) USER MOD Set 1.2: A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -150:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.167 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0715 K(o=-0.071,f=-5.3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.078) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.41 X(o=-1.4,f=-1) USER MOD Single : A 36 THR OG1 : rot 19:sc= 0.897 USER MOD Single : A 39 LYS NZ :NH3+ -157:sc= -0.113 (180deg=-0.796) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -58:sc= 0.313 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.923 -21.655 -7.989 1.00 0.00 N ATOM 2 CA GLY A 1 -16.507 -20.880 -6.910 1.00 0.00 C ATOM 3 C GLY A 1 -17.874 -20.328 -7.266 1.00 0.00 C ATOM 4 O GLY A 1 -18.770 -21.076 -7.657 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.990 -22.010 -7.696 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.544 -22.458 -8.215 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.816 -21.053 -8.830 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.591 -21.506 -6.022 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.840 -20.056 -6.657 1.00 0.00 H new ATOM 8 N SER A 2 -18.034 -19.016 -7.130 1.00 0.00 N ATOM 9 CA SER A 2 -19.303 -18.365 -7.435 1.00 0.00 C ATOM 10 C SER A 2 -19.435 -18.106 -8.933 1.00 0.00 C ATOM 11 O SER A 2 -19.861 -17.031 -9.353 1.00 0.00 O ATOM 12 CB SER A 2 -19.424 -17.048 -6.666 1.00 0.00 C ATOM 13 OG SER A 2 -19.436 -17.274 -5.267 1.00 0.00 O ATOM 0 H SER A 2 -17.301 -18.383 -6.811 1.00 0.00 H new ATOM 0 HA SER A 2 -20.108 -19.032 -7.127 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.591 -16.394 -6.925 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.338 -16.533 -6.962 1.00 0.00 H new ATOM 0 HG SER A 2 -19.963 -16.574 -4.827 1.00 0.00 H new ATOM 19 N SER A 3 -19.065 -19.101 -9.734 1.00 0.00 N ATOM 20 CA SER A 3 -19.137 -18.981 -11.185 1.00 0.00 C ATOM 21 C SER A 3 -18.644 -17.611 -11.642 1.00 0.00 C ATOM 22 O SER A 3 -19.225 -16.996 -12.535 1.00 0.00 O ATOM 23 CB SER A 3 -20.572 -19.206 -11.666 1.00 0.00 C ATOM 24 OG SER A 3 -21.055 -20.473 -11.255 1.00 0.00 O ATOM 0 H SER A 3 -18.713 -19.999 -9.402 1.00 0.00 H new ATOM 0 HA SER A 3 -18.492 -19.744 -11.621 1.00 0.00 H new ATOM 0 HB2 SER A 3 -21.218 -18.422 -11.272 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.610 -19.134 -12.753 1.00 0.00 H new ATOM 0 HG SER A 3 -21.974 -20.592 -11.573 1.00 0.00 H new ATOM 30 N GLY A 4 -17.567 -17.139 -11.021 1.00 0.00 N ATOM 31 CA GLY A 4 -17.014 -15.846 -11.376 1.00 0.00 C ATOM 32 C GLY A 4 -17.477 -14.741 -10.447 1.00 0.00 C ATOM 33 O GLY A 4 -16.728 -14.297 -9.577 1.00 0.00 O ATOM 0 H GLY A 4 -17.068 -17.629 -10.279 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.926 -15.902 -11.355 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.301 -15.600 -12.399 1.00 0.00 H new ATOM 37 N SER A 5 -18.716 -14.295 -10.632 1.00 0.00 N ATOM 38 CA SER A 5 -19.276 -13.232 -9.807 1.00 0.00 C ATOM 39 C SER A 5 -20.138 -13.809 -8.688 1.00 0.00 C ATOM 40 O SER A 5 -20.942 -14.714 -8.913 1.00 0.00 O ATOM 41 CB SER A 5 -20.108 -12.276 -10.665 1.00 0.00 C ATOM 42 OG SER A 5 -21.148 -12.967 -11.336 1.00 0.00 O ATOM 0 H SER A 5 -19.350 -14.654 -11.346 1.00 0.00 H new ATOM 0 HA SER A 5 -18.449 -12.681 -9.358 1.00 0.00 H new ATOM 0 HB2 SER A 5 -20.533 -11.494 -10.036 1.00 0.00 H new ATOM 0 HB3 SER A 5 -19.465 -11.783 -11.394 1.00 0.00 H new ATOM 0 HG SER A 5 -21.666 -12.334 -11.876 1.00 0.00 H new ATOM 48 N SER A 6 -19.964 -13.279 -7.482 1.00 0.00 N ATOM 49 CA SER A 6 -20.722 -13.743 -6.326 1.00 0.00 C ATOM 50 C SER A 6 -21.872 -12.792 -6.013 1.00 0.00 C ATOM 51 O SER A 6 -23.012 -13.217 -5.829 1.00 0.00 O ATOM 52 CB SER A 6 -19.806 -13.873 -5.107 1.00 0.00 C ATOM 53 OG SER A 6 -19.350 -12.603 -4.675 1.00 0.00 O ATOM 0 H SER A 6 -19.305 -12.528 -7.280 1.00 0.00 H new ATOM 0 HA SER A 6 -21.138 -14.722 -6.565 1.00 0.00 H new ATOM 0 HB2 SER A 6 -20.342 -14.366 -4.296 1.00 0.00 H new ATOM 0 HB3 SER A 6 -18.953 -14.504 -5.355 1.00 0.00 H new ATOM 0 HG SER A 6 -18.768 -12.713 -3.894 1.00 0.00 H new ATOM 59 N GLY A 7 -21.564 -11.500 -5.954 1.00 0.00 N ATOM 60 CA GLY A 7 -22.582 -10.507 -5.663 1.00 0.00 C ATOM 61 C GLY A 7 -22.076 -9.410 -4.747 1.00 0.00 C ATOM 62 O GLY A 7 -20.932 -9.446 -4.294 1.00 0.00 O ATOM 0 H GLY A 7 -20.628 -11.123 -6.102 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -22.931 -10.065 -6.596 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -23.440 -10.995 -5.201 1.00 0.00 H new ATOM 66 N THR A 8 -22.930 -8.428 -4.474 1.00 0.00 N ATOM 67 CA THR A 8 -22.563 -7.314 -3.609 1.00 0.00 C ATOM 68 C THR A 8 -22.370 -7.777 -2.169 1.00 0.00 C ATOM 69 O THR A 8 -23.159 -8.565 -1.649 1.00 0.00 O ATOM 70 CB THR A 8 -23.630 -6.203 -3.641 1.00 0.00 C ATOM 71 OG1 THR A 8 -23.973 -5.892 -4.995 1.00 0.00 O ATOM 72 CG2 THR A 8 -23.128 -4.951 -2.938 1.00 0.00 C ATOM 0 H THR A 8 -23.881 -8.382 -4.840 1.00 0.00 H new ATOM 0 HA THR A 8 -21.622 -6.915 -3.989 1.00 0.00 H new ATOM 0 HB THR A 8 -24.515 -6.564 -3.117 1.00 0.00 H new ATOM 0 HG1 THR A 8 -24.653 -5.186 -5.006 1.00 0.00 H new ATOM 0 HG21 THR A 8 -23.898 -4.180 -2.973 1.00 0.00 H new ATOM 0 HG22 THR A 8 -22.896 -5.185 -1.899 1.00 0.00 H new ATOM 0 HG23 THR A 8 -22.229 -4.589 -3.437 1.00 0.00 H new ATOM 80 N GLY A 9 -21.315 -7.280 -1.530 1.00 0.00 N ATOM 81 CA GLY A 9 -21.038 -7.654 -0.155 1.00 0.00 C ATOM 82 C GLY A 9 -19.679 -8.306 0.005 1.00 0.00 C ATOM 83 O GLY A 9 -18.970 -8.046 0.976 1.00 0.00 O ATOM 0 H GLY A 9 -20.648 -6.626 -1.939 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -21.089 -6.767 0.477 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -21.810 -8.339 0.195 1.00 0.00 H new ATOM 87 N GLU A 10 -19.317 -9.158 -0.949 1.00 0.00 N ATOM 88 CA GLU A 10 -18.034 -9.852 -0.906 1.00 0.00 C ATOM 89 C GLU A 10 -16.926 -8.983 -1.494 1.00 0.00 C ATOM 90 O GLU A 10 -16.104 -9.453 -2.280 1.00 0.00 O ATOM 91 CB GLU A 10 -18.119 -11.175 -1.670 1.00 0.00 C ATOM 92 CG GLU A 10 -17.170 -12.240 -1.149 1.00 0.00 C ATOM 93 CD GLU A 10 -15.779 -12.122 -1.740 1.00 0.00 C ATOM 94 OE1 GLU A 10 -14.943 -11.404 -1.152 1.00 0.00 O ATOM 95 OE2 GLU A 10 -15.525 -12.746 -2.792 1.00 0.00 O ATOM 0 H GLU A 10 -19.893 -9.384 -1.760 1.00 0.00 H new ATOM 0 HA GLU A 10 -17.796 -10.058 0.138 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -19.140 -11.552 -1.615 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -17.903 -10.992 -2.723 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -17.107 -12.165 -0.063 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -17.575 -13.226 -1.378 1.00 0.00 H new ATOM 102 N LYS A 11 -16.912 -7.711 -1.108 1.00 0.00 N ATOM 103 CA LYS A 11 -15.906 -6.775 -1.595 1.00 0.00 C ATOM 104 C LYS A 11 -14.767 -6.629 -0.591 1.00 0.00 C ATOM 105 O LYS A 11 -14.790 -5.742 0.264 1.00 0.00 O ATOM 106 CB LYS A 11 -16.540 -5.409 -1.866 1.00 0.00 C ATOM 107 CG LYS A 11 -17.203 -5.305 -3.228 1.00 0.00 C ATOM 108 CD LYS A 11 -16.188 -5.016 -4.322 1.00 0.00 C ATOM 109 CE LYS A 11 -16.853 -4.915 -5.686 1.00 0.00 C ATOM 110 NZ LYS A 11 -15.981 -4.227 -6.678 1.00 0.00 N ATOM 0 H LYS A 11 -17.586 -7.305 -0.459 1.00 0.00 H new ATOM 0 HA LYS A 11 -15.498 -7.170 -2.525 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -17.281 -5.202 -1.094 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.772 -4.639 -1.785 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -17.725 -6.235 -3.451 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -17.954 -4.515 -3.209 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.667 -4.085 -4.100 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -15.436 -5.805 -4.340 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.095 -5.915 -6.047 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.794 -4.373 -5.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.470 -4.178 -7.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.770 -3.264 -6.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.093 -4.758 -6.787 1.00 0.00 H new ATOM 124 N ARG A 12 -13.772 -7.503 -0.700 1.00 0.00 N ATOM 125 CA ARG A 12 -12.624 -7.470 0.199 1.00 0.00 C ATOM 126 C ARG A 12 -11.415 -6.839 -0.486 1.00 0.00 C ATOM 127 O ARG A 12 -10.721 -7.490 -1.267 1.00 0.00 O ATOM 128 CB ARG A 12 -12.277 -8.884 0.668 1.00 0.00 C ATOM 129 CG ARG A 12 -13.081 -9.339 1.875 1.00 0.00 C ATOM 130 CD ARG A 12 -12.646 -10.719 2.346 1.00 0.00 C ATOM 131 NE ARG A 12 -13.052 -11.768 1.415 1.00 0.00 N ATOM 132 CZ ARG A 12 -12.348 -12.112 0.343 1.00 0.00 C ATOM 133 NH1 ARG A 12 -11.207 -11.494 0.068 1.00 0.00 N ATOM 134 NH2 ARG A 12 -12.783 -13.077 -0.457 1.00 0.00 N ATOM 0 H ARG A 12 -13.737 -8.243 -1.402 1.00 0.00 H new ATOM 0 HA ARG A 12 -12.888 -6.862 1.064 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -12.444 -9.581 -0.153 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -11.215 -8.927 0.912 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -12.959 -8.621 2.686 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -14.141 -9.357 1.622 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -11.562 -10.737 2.463 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -13.076 -10.919 3.328 1.00 0.00 H new ATOM 0 HE ARG A 12 -13.924 -12.264 1.598 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -10.868 -10.752 0.681 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.668 -11.761 -0.756 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -13.659 -13.556 -0.249 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -12.241 -13.340 -1.280 1.00 0.00 H new ATOM 148 N TYR A 13 -11.171 -5.568 -0.188 1.00 0.00 N ATOM 149 CA TYR A 13 -10.048 -4.847 -0.776 1.00 0.00 C ATOM 150 C TYR A 13 -8.719 -5.442 -0.320 1.00 0.00 C ATOM 151 O TYR A 13 -8.201 -5.095 0.742 1.00 0.00 O ATOM 152 CB TYR A 13 -10.112 -3.366 -0.400 1.00 0.00 C ATOM 153 CG TYR A 13 -11.514 -2.801 -0.402 1.00 0.00 C ATOM 154 CD1 TYR A 13 -12.373 -3.025 -1.471 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.980 -2.043 0.665 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.655 -2.510 -1.477 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.261 -1.525 0.668 1.00 0.00 C ATOM 158 CZ TYR A 13 -14.094 -1.761 -0.406 1.00 0.00 C ATOM 159 OH TYR A 13 -15.371 -1.247 -0.408 1.00 0.00 O ATOM 0 H TYR A 13 -11.736 -5.015 0.457 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.116 -4.943 -1.860 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.677 -3.232 0.590 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.499 -2.796 -1.098 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -12.033 -3.612 -2.311 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.330 -1.855 1.507 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.310 -2.693 -2.316 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.608 -0.939 1.506 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.523 -0.745 0.420 1.00 0.00 H new ATOM 169 N LYS A 14 -8.172 -6.342 -1.130 1.00 0.00 N ATOM 170 CA LYS A 14 -6.903 -6.986 -0.814 1.00 0.00 C ATOM 171 C LYS A 14 -5.728 -6.113 -1.244 1.00 0.00 C ATOM 172 O LYS A 14 -5.759 -5.491 -2.306 1.00 0.00 O ATOM 173 CB LYS A 14 -6.815 -8.351 -1.499 1.00 0.00 C ATOM 174 CG LYS A 14 -5.598 -9.161 -1.087 1.00 0.00 C ATOM 175 CD LYS A 14 -5.391 -10.359 -1.999 1.00 0.00 C ATOM 176 CE LYS A 14 -4.576 -9.989 -3.229 1.00 0.00 C ATOM 177 NZ LYS A 14 -4.551 -11.091 -4.230 1.00 0.00 N ATOM 0 H LYS A 14 -8.589 -6.642 -2.011 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.854 -7.125 0.266 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.715 -8.922 -1.270 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.796 -8.206 -2.579 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.712 -8.526 -1.112 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.718 -9.502 -0.059 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.883 -11.152 -1.450 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.359 -10.754 -2.308 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.995 -9.093 -3.686 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.556 -9.747 -2.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.986 -10.800 -5.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.128 -11.939 -3.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.522 -11.305 -4.535 1.00 0.00 H new ATOM 191 N CYS A 15 -4.691 -6.073 -0.413 1.00 0.00 N ATOM 192 CA CYS A 15 -3.505 -5.278 -0.707 1.00 0.00 C ATOM 193 C CYS A 15 -2.621 -5.980 -1.734 1.00 0.00 C ATOM 194 O CYS A 15 -1.832 -6.859 -1.391 1.00 0.00 O ATOM 195 CB CYS A 15 -2.710 -5.017 0.573 1.00 0.00 C ATOM 196 SG CYS A 15 -1.451 -3.710 0.414 1.00 0.00 S ATOM 0 H CYS A 15 -4.649 -6.582 0.470 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.831 -4.325 -1.124 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.403 -4.744 1.369 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.221 -5.942 0.879 1.00 0.00 H new ATOM 201 N ASN A 16 -2.759 -5.583 -2.995 1.00 0.00 N ATOM 202 CA ASN A 16 -1.973 -6.174 -4.072 1.00 0.00 C ATOM 203 C ASN A 16 -0.484 -6.133 -3.745 1.00 0.00 C ATOM 204 O ASN A 16 0.317 -6.834 -4.363 1.00 0.00 O ATOM 205 CB ASN A 16 -2.238 -5.438 -5.387 1.00 0.00 C ATOM 206 CG ASN A 16 -3.457 -5.972 -6.114 1.00 0.00 C ATOM 207 OD1 ASN A 16 -4.576 -5.507 -5.897 1.00 0.00 O ATOM 208 ND2 ASN A 16 -3.245 -6.954 -6.982 1.00 0.00 N ATOM 0 H ASN A 16 -3.407 -4.855 -3.296 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.275 -7.216 -4.179 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.376 -4.376 -5.184 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.365 -5.528 -6.033 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.027 -7.354 -7.501 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.300 -7.309 -7.130 1.00 0.00 H new ATOM 215 N GLU A 17 -0.120 -5.307 -2.768 1.00 0.00 N ATOM 216 CA GLU A 17 1.273 -5.176 -2.359 1.00 0.00 C ATOM 217 C GLU A 17 1.724 -6.397 -1.563 1.00 0.00 C ATOM 218 O GLU A 17 2.673 -7.084 -1.944 1.00 0.00 O ATOM 219 CB GLU A 17 1.464 -3.909 -1.522 1.00 0.00 C ATOM 220 CG GLU A 17 0.974 -2.646 -2.209 1.00 0.00 C ATOM 221 CD GLU A 17 1.997 -2.069 -3.168 1.00 0.00 C ATOM 222 OE1 GLU A 17 2.218 -2.679 -4.235 1.00 0.00 O ATOM 223 OE2 GLU A 17 2.577 -1.009 -2.852 1.00 0.00 O ATOM 0 H GLU A 17 -0.770 -4.719 -2.246 1.00 0.00 H new ATOM 0 HA GLU A 17 1.884 -5.105 -3.259 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.936 -4.026 -0.576 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.522 -3.796 -1.285 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.055 -2.866 -2.753 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.727 -1.899 -1.455 1.00 0.00 H new ATOM 230 N CYS A 18 1.038 -6.662 -0.457 1.00 0.00 N ATOM 231 CA CYS A 18 1.367 -7.799 0.394 1.00 0.00 C ATOM 232 C CYS A 18 0.293 -8.878 0.299 1.00 0.00 C ATOM 233 O CYS A 18 0.597 -10.069 0.237 1.00 0.00 O ATOM 234 CB CYS A 18 1.524 -7.347 1.847 1.00 0.00 C ATOM 235 SG CYS A 18 0.094 -6.425 2.498 1.00 0.00 S ATOM 0 H CYS A 18 0.250 -6.104 -0.129 1.00 0.00 H new ATOM 0 HA CYS A 18 2.311 -8.219 0.047 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.693 -8.223 2.473 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.413 -6.722 1.928 1.00 0.00 H new ATOM 240 N GLY A 19 -0.967 -8.452 0.289 1.00 0.00 N ATOM 241 CA GLY A 19 -2.067 -9.394 0.201 1.00 0.00 C ATOM 242 C GLY A 19 -3.035 -9.265 1.361 1.00 0.00 C ATOM 243 O GLY A 19 -3.989 -10.035 1.473 1.00 0.00 O ATOM 0 H GLY A 19 -1.245 -7.472 0.340 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.603 -9.236 -0.735 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.671 -10.409 0.174 1.00 0.00 H new ATOM 247 N LYS A 20 -2.788 -8.290 2.230 1.00 0.00 N ATOM 248 CA LYS A 20 -3.643 -8.062 3.388 1.00 0.00 C ATOM 249 C LYS A 20 -5.068 -7.733 2.956 1.00 0.00 C ATOM 250 O LYS A 20 -5.389 -7.761 1.768 1.00 0.00 O ATOM 251 CB LYS A 20 -3.083 -6.925 4.245 1.00 0.00 C ATOM 252 CG LYS A 20 -2.052 -7.381 5.263 1.00 0.00 C ATOM 253 CD LYS A 20 -2.700 -7.756 6.585 1.00 0.00 C ATOM 254 CE LYS A 20 -1.910 -8.838 7.306 1.00 0.00 C ATOM 255 NZ LYS A 20 -2.106 -8.778 8.781 1.00 0.00 N ATOM 0 H LYS A 20 -2.002 -7.645 2.153 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.664 -8.978 3.979 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.631 -6.178 3.592 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.905 -6.436 4.767 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.505 -8.238 4.869 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.324 -6.586 5.426 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.772 -6.873 7.220 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.717 -8.104 6.407 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.216 -9.817 6.938 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.850 -8.728 7.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.551 -9.531 9.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.790 -7.853 9.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.114 -8.908 9.003 1.00 0.00 H new ATOM 269 N VAL A 21 -5.919 -7.420 3.928 1.00 0.00 N ATOM 270 CA VAL A 21 -7.310 -7.082 3.647 1.00 0.00 C ATOM 271 C VAL A 21 -7.840 -6.060 4.646 1.00 0.00 C ATOM 272 O VAL A 21 -7.365 -5.980 5.779 1.00 0.00 O ATOM 273 CB VAL A 21 -8.209 -8.332 3.683 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.168 -9.058 2.347 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.789 -9.258 4.815 1.00 0.00 C ATOM 0 H VAL A 21 -5.670 -7.393 4.917 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.335 -6.653 2.645 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.236 -8.014 3.866 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.809 -9.938 2.392 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.521 -8.392 1.560 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.145 -9.365 2.131 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.435 -10.136 4.826 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.755 -9.570 4.665 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.875 -8.732 5.766 1.00 0.00 H new ATOM 285 N PHE A 22 -8.827 -5.280 4.219 1.00 0.00 N ATOM 286 CA PHE A 22 -9.422 -4.262 5.076 1.00 0.00 C ATOM 287 C PHE A 22 -10.906 -4.088 4.765 1.00 0.00 C ATOM 288 O PHE A 22 -11.288 -3.855 3.618 1.00 0.00 O ATOM 289 CB PHE A 22 -8.693 -2.928 4.901 1.00 0.00 C ATOM 290 CG PHE A 22 -7.198 -3.048 4.973 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.494 -3.708 3.979 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.496 -2.500 6.035 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.118 -3.820 4.044 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.120 -2.609 6.105 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.430 -3.269 5.107 1.00 0.00 C ATOM 0 H PHE A 22 -9.232 -5.333 3.284 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.322 -4.590 6.111 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.969 -2.496 3.939 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.031 -2.234 5.671 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.026 -4.140 3.144 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.031 -1.982 6.817 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.581 -4.338 3.264 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.585 -2.179 6.939 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.355 -3.354 5.158 1.00 0.00 H new ATOM 305 N SER A 23 -11.738 -4.204 5.795 1.00 0.00 N ATOM 306 CA SER A 23 -13.180 -4.064 5.632 1.00 0.00 C ATOM 307 C SER A 23 -13.514 -2.867 4.747 1.00 0.00 C ATOM 308 O SER A 23 -14.377 -2.949 3.873 1.00 0.00 O ATOM 309 CB SER A 23 -13.857 -3.909 6.996 1.00 0.00 C ATOM 310 OG SER A 23 -13.857 -5.134 7.707 1.00 0.00 O ATOM 0 H SER A 23 -11.438 -4.395 6.751 1.00 0.00 H new ATOM 0 HA SER A 23 -13.555 -4.966 5.149 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.339 -3.147 7.578 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.882 -3.564 6.860 1.00 0.00 H new ATOM 0 HG SER A 23 -14.293 -5.008 8.575 1.00 0.00 H new ATOM 316 N ARG A 24 -12.823 -1.756 4.981 1.00 0.00 N ATOM 317 CA ARG A 24 -13.046 -0.541 4.206 1.00 0.00 C ATOM 318 C ARG A 24 -11.788 -0.149 3.436 1.00 0.00 C ATOM 319 O ARG A 24 -10.673 -0.463 3.849 1.00 0.00 O ATOM 320 CB ARG A 24 -13.472 0.605 5.126 1.00 0.00 C ATOM 321 CG ARG A 24 -14.627 0.249 6.047 1.00 0.00 C ATOM 322 CD ARG A 24 -15.968 0.420 5.350 1.00 0.00 C ATOM 323 NE ARG A 24 -17.086 0.057 6.217 1.00 0.00 N ATOM 324 CZ ARG A 24 -17.473 -1.195 6.432 1.00 0.00 C ATOM 325 NH1 ARG A 24 -16.835 -2.199 5.846 1.00 0.00 N ATOM 326 NH2 ARG A 24 -18.499 -1.446 7.235 1.00 0.00 N ATOM 0 H ARG A 24 -12.105 -1.672 5.700 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.843 -0.738 3.489 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.618 0.912 5.730 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.756 1.463 4.516 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.520 -0.782 6.385 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.594 0.880 6.935 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.080 1.455 5.029 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.991 -0.197 4.452 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.598 0.806 6.683 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -16.045 -2.010 5.229 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -17.134 -3.160 6.013 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -18.992 -0.677 7.688 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.795 -2.408 7.399 1.00 0.00 H new ATOM 340 N ASN A 25 -11.978 0.540 2.315 1.00 0.00 N ATOM 341 CA ASN A 25 -10.859 0.974 1.487 1.00 0.00 C ATOM 342 C ASN A 25 -10.109 2.128 2.146 1.00 0.00 C ATOM 343 O ASN A 25 -8.883 2.204 2.078 1.00 0.00 O ATOM 344 CB ASN A 25 -11.356 1.398 0.103 1.00 0.00 C ATOM 345 CG ASN A 25 -12.336 2.553 0.170 1.00 0.00 C ATOM 346 OD1 ASN A 25 -13.253 2.556 0.992 1.00 0.00 O ATOM 347 ND2 ASN A 25 -12.147 3.540 -0.697 1.00 0.00 N ATOM 0 H ASN A 25 -12.895 0.809 1.960 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.173 0.134 1.378 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.504 1.683 -0.514 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.833 0.548 -0.385 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.775 4.344 -0.700 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.373 3.495 -1.360 1.00 0.00 H new ATOM 354 N SER A 26 -10.856 3.024 2.784 1.00 0.00 N ATOM 355 CA SER A 26 -10.264 4.176 3.453 1.00 0.00 C ATOM 356 C SER A 26 -9.157 3.739 4.409 1.00 0.00 C ATOM 357 O SER A 26 -8.261 4.517 4.733 1.00 0.00 O ATOM 358 CB SER A 26 -11.335 4.956 4.217 1.00 0.00 C ATOM 359 OG SER A 26 -10.805 6.152 4.760 1.00 0.00 O ATOM 0 H SER A 26 -11.873 2.974 2.851 1.00 0.00 H new ATOM 0 HA SER A 26 -9.829 4.823 2.691 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.163 5.192 3.549 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.738 4.337 5.018 1.00 0.00 H new ATOM 0 HG SER A 26 -11.510 6.633 5.242 1.00 0.00 H new ATOM 365 N GLN A 27 -9.229 2.490 4.855 1.00 0.00 N ATOM 366 CA GLN A 27 -8.235 1.949 5.775 1.00 0.00 C ATOM 367 C GLN A 27 -7.116 1.246 5.014 1.00 0.00 C ATOM 368 O GLN A 27 -5.964 1.239 5.449 1.00 0.00 O ATOM 369 CB GLN A 27 -8.891 0.976 6.755 1.00 0.00 C ATOM 370 CG GLN A 27 -9.809 1.652 7.761 1.00 0.00 C ATOM 371 CD GLN A 27 -10.380 0.681 8.775 1.00 0.00 C ATOM 372 OE1 GLN A 27 -10.855 -0.398 8.420 1.00 0.00 O ATOM 373 NE2 GLN A 27 -10.335 1.059 10.047 1.00 0.00 N ATOM 0 H GLN A 27 -9.965 1.833 4.595 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.804 2.780 6.334 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.463 0.238 6.193 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.112 0.435 7.293 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.257 2.433 8.283 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.627 2.140 7.230 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.932 1.962 10.297 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.703 0.446 10.775 1.00 0.00 H new ATOM 382 N LEU A 28 -7.462 0.654 3.876 1.00 0.00 N ATOM 383 CA LEU A 28 -6.486 -0.053 3.054 1.00 0.00 C ATOM 384 C LEU A 28 -5.531 0.926 2.379 1.00 0.00 C ATOM 385 O LEU A 28 -4.320 0.708 2.352 1.00 0.00 O ATOM 386 CB LEU A 28 -7.198 -0.899 1.997 1.00 0.00 C ATOM 387 CG LEU A 28 -6.389 -1.225 0.741 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.392 -2.339 1.022 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.314 -1.611 -0.404 1.00 0.00 C ATOM 0 H LEU A 28 -8.411 0.650 3.502 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.906 -0.707 3.705 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.507 -1.837 2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.106 -0.378 1.695 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.834 -0.334 0.448 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.826 -2.557 0.117 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.708 -2.025 1.811 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.927 -3.234 1.340 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.721 -1.840 -1.290 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.897 -2.488 -0.121 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.988 -0.783 -0.623 1.00 0.00 H new ATOM 401 N SER A 29 -6.084 2.006 1.836 1.00 0.00 N ATOM 402 CA SER A 29 -5.282 3.018 1.160 1.00 0.00 C ATOM 403 C SER A 29 -4.183 3.544 2.078 1.00 0.00 C ATOM 404 O SER A 29 -3.054 3.773 1.645 1.00 0.00 O ATOM 405 CB SER A 29 -6.169 4.174 0.693 1.00 0.00 C ATOM 406 OG SER A 29 -5.390 5.308 0.351 1.00 0.00 O ATOM 0 H SER A 29 -7.085 2.202 1.851 1.00 0.00 H new ATOM 0 HA SER A 29 -4.814 2.554 0.292 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.758 3.860 -0.169 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.874 4.437 1.482 1.00 0.00 H new ATOM 0 HG SER A 29 -5.980 6.032 0.054 1.00 0.00 H new ATOM 412 N GLN A 30 -4.523 3.733 3.349 1.00 0.00 N ATOM 413 CA GLN A 30 -3.566 4.232 4.330 1.00 0.00 C ATOM 414 C GLN A 30 -2.474 3.202 4.597 1.00 0.00 C ATOM 415 O GLN A 30 -1.426 3.525 5.157 1.00 0.00 O ATOM 416 CB GLN A 30 -4.280 4.587 5.635 1.00 0.00 C ATOM 417 CG GLN A 30 -5.087 5.873 5.557 1.00 0.00 C ATOM 418 CD GLN A 30 -4.212 7.111 5.553 1.00 0.00 C ATOM 419 OE1 GLN A 30 -3.044 7.060 5.166 1.00 0.00 O ATOM 420 NE2 GLN A 30 -4.774 8.235 5.985 1.00 0.00 N ATOM 0 H GLN A 30 -5.454 3.548 3.724 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.101 5.130 3.923 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.944 3.768 5.911 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.541 4.680 6.430 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.697 5.861 4.654 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.772 5.920 6.403 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.745 8.233 6.297 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.234 9.100 6.005 1.00 0.00 H new ATOM 429 N HIS A 31 -2.726 1.961 4.194 1.00 0.00 N ATOM 430 CA HIS A 31 -1.763 0.883 4.391 1.00 0.00 C ATOM 431 C HIS A 31 -0.870 0.722 3.165 1.00 0.00 C ATOM 432 O HIS A 31 0.355 0.699 3.277 1.00 0.00 O ATOM 433 CB HIS A 31 -2.489 -0.431 4.683 1.00 0.00 C ATOM 434 CG HIS A 31 -1.619 -1.641 4.537 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.676 -2.007 5.474 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.555 -2.572 3.557 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.067 -3.110 5.075 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.583 -3.474 3.915 1.00 0.00 N ATOM 0 H HIS A 31 -3.588 1.677 3.729 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.136 1.141 5.245 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.886 -0.399 5.698 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.341 -0.523 4.010 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.479 -1.505 6.340 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.156 -2.600 2.660 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.719 -3.626 5.607 1.00 0.00 H new ATOM 446 N GLN A 32 -1.492 0.611 1.996 1.00 0.00 N ATOM 447 CA GLN A 32 -0.752 0.451 0.749 1.00 0.00 C ATOM 448 C GLN A 32 0.459 1.377 0.712 1.00 0.00 C ATOM 449 O GLN A 32 1.540 0.985 0.272 1.00 0.00 O ATOM 450 CB GLN A 32 -1.662 0.733 -0.448 1.00 0.00 C ATOM 451 CG GLN A 32 -2.675 -0.368 -0.715 1.00 0.00 C ATOM 452 CD GLN A 32 -3.476 -0.129 -1.980 1.00 0.00 C ATOM 453 OE1 GLN A 32 -3.129 0.724 -2.797 1.00 0.00 O ATOM 454 NE2 GLN A 32 -4.556 -0.884 -2.148 1.00 0.00 N ATOM 0 H GLN A 32 -2.506 0.629 1.886 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.400 -0.579 0.694 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.193 1.670 -0.278 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.047 0.872 -1.337 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.156 -1.323 -0.793 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.356 -0.444 0.133 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.807 -1.579 -1.445 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.135 -0.768 -2.980 1.00 0.00 H new ATOM 463 N LYS A 33 0.271 2.607 1.177 1.00 0.00 N ATOM 464 CA LYS A 33 1.348 3.591 1.198 1.00 0.00 C ATOM 465 C LYS A 33 2.579 3.033 1.906 1.00 0.00 C ATOM 466 O LYS A 33 3.710 3.270 1.480 1.00 0.00 O ATOM 467 CB LYS A 33 0.882 4.872 1.894 1.00 0.00 C ATOM 468 CG LYS A 33 0.660 4.706 3.388 1.00 0.00 C ATOM 469 CD LYS A 33 -0.031 5.920 3.986 1.00 0.00 C ATOM 470 CE LYS A 33 0.958 7.037 4.278 1.00 0.00 C ATOM 471 NZ LYS A 33 0.312 8.378 4.225 1.00 0.00 N ATOM 0 H LYS A 33 -0.618 2.947 1.545 1.00 0.00 H new ATOM 0 HA LYS A 33 1.617 3.823 0.167 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.623 5.655 1.730 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.046 5.209 1.432 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.058 3.816 3.571 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.618 4.550 3.884 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.796 6.280 3.298 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.540 5.634 4.906 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.398 6.884 5.264 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.774 6.998 3.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.019 9.112 4.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.085 8.535 3.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.450 8.425 4.932 1.00 0.00 H new ATOM 485 N ILE A 34 2.351 2.293 2.985 1.00 0.00 N ATOM 486 CA ILE A 34 3.442 1.701 3.749 1.00 0.00 C ATOM 487 C ILE A 34 4.387 0.919 2.842 1.00 0.00 C ATOM 488 O ILE A 34 5.563 0.740 3.160 1.00 0.00 O ATOM 489 CB ILE A 34 2.914 0.763 4.850 1.00 0.00 C ATOM 490 CG1 ILE A 34 2.526 -0.592 4.255 1.00 0.00 C ATOM 491 CG2 ILE A 34 1.726 1.396 5.560 1.00 0.00 C ATOM 492 CD1 ILE A 34 3.651 -1.603 4.268 1.00 0.00 C ATOM 0 H ILE A 34 1.421 2.089 3.350 1.00 0.00 H new ATOM 0 HA ILE A 34 3.985 2.524 4.213 1.00 0.00 H new ATOM 0 HB ILE A 34 3.707 0.603 5.581 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.680 -0.995 4.812 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.191 -0.446 3.228 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.364 0.721 6.336 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.033 2.338 6.014 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.929 1.582 4.840 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.304 -2.539 3.831 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.490 -1.221 3.687 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.971 -1.778 5.295 1.00 0.00 H new ATOM 504 N HIS A 35 3.866 0.458 1.709 1.00 0.00 N ATOM 505 CA HIS A 35 4.664 -0.302 0.754 1.00 0.00 C ATOM 506 C HIS A 35 5.381 0.630 -0.218 1.00 0.00 C ATOM 507 O HIS A 35 6.485 0.336 -0.677 1.00 0.00 O ATOM 508 CB HIS A 35 3.778 -1.280 -0.018 1.00 0.00 C ATOM 509 CG HIS A 35 3.170 -2.345 0.841 1.00 0.00 C ATOM 510 ND1 HIS A 35 3.901 -3.377 1.391 1.00 0.00 N ATOM 511 CD2 HIS A 35 1.893 -2.533 1.247 1.00 0.00 C ATOM 512 CE1 HIS A 35 3.100 -4.155 2.096 1.00 0.00 C ATOM 513 NE2 HIS A 35 1.875 -3.665 2.025 1.00 0.00 N ATOM 0 H HIS A 35 2.895 0.598 1.430 1.00 0.00 H new ATOM 0 HA HIS A 35 5.414 -0.864 1.310 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.981 -0.724 -0.511 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.370 -1.752 -0.803 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.904 -3.517 1.272 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.045 -1.909 1.004 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.396 -5.041 2.638 1.00 0.00 H new ATOM 521 N THR A 36 4.745 1.756 -0.529 1.00 0.00 N ATOM 522 CA THR A 36 5.321 2.729 -1.448 1.00 0.00 C ATOM 523 C THR A 36 6.399 3.561 -0.763 1.00 0.00 C ATOM 524 O THR A 36 6.099 4.499 -0.025 1.00 0.00 O ATOM 525 CB THR A 36 4.243 3.673 -2.014 1.00 0.00 C ATOM 526 OG1 THR A 36 3.642 4.423 -0.953 1.00 0.00 O ATOM 527 CG2 THR A 36 3.173 2.888 -2.757 1.00 0.00 C ATOM 0 H THR A 36 3.831 2.016 -0.158 1.00 0.00 H new ATOM 0 HA THR A 36 5.767 2.165 -2.267 1.00 0.00 H new ATOM 0 HB THR A 36 4.722 4.357 -2.715 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.227 4.404 -0.167 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.423 3.575 -3.148 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.630 2.342 -3.582 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.699 2.183 -2.074 1.00 0.00 H new ATOM 535 N GLY A 37 7.658 3.211 -1.012 1.00 0.00 N ATOM 536 CA GLY A 37 8.762 3.936 -0.412 1.00 0.00 C ATOM 537 C GLY A 37 9.943 4.077 -1.352 1.00 0.00 C ATOM 538 O GLY A 37 9.970 3.466 -2.419 1.00 0.00 O ATOM 0 H GLY A 37 7.932 2.438 -1.619 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.421 4.927 -0.111 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.082 3.420 0.493 1.00 0.00 H new ATOM 542 N GLU A 38 10.921 4.885 -0.954 1.00 0.00 N ATOM 543 CA GLU A 38 12.108 5.105 -1.771 1.00 0.00 C ATOM 544 C GLU A 38 13.180 4.063 -1.465 1.00 0.00 C ATOM 545 O GLU A 38 14.376 4.352 -1.511 1.00 0.00 O ATOM 546 CB GLU A 38 12.665 6.510 -1.533 1.00 0.00 C ATOM 547 CG GLU A 38 11.665 7.618 -1.818 1.00 0.00 C ATOM 548 CD GLU A 38 10.511 7.629 -0.834 1.00 0.00 C ATOM 549 OE1 GLU A 38 10.731 7.267 0.341 1.00 0.00 O ATOM 550 OE2 GLU A 38 9.389 7.998 -1.238 1.00 0.00 O ATOM 0 H GLU A 38 10.914 5.397 -0.072 1.00 0.00 H new ATOM 0 HA GLU A 38 11.820 5.008 -2.818 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.997 6.589 -0.498 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.544 6.655 -2.162 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.175 8.581 -1.785 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.275 7.499 -2.829 1.00 0.00 H new ATOM 557 N LYS A 39 12.743 2.848 -1.151 1.00 0.00 N ATOM 558 CA LYS A 39 13.662 1.760 -0.838 1.00 0.00 C ATOM 559 C LYS A 39 13.035 0.408 -1.159 1.00 0.00 C ATOM 560 O LYS A 39 11.835 0.196 -0.986 1.00 0.00 O ATOM 561 CB LYS A 39 14.061 1.812 0.639 1.00 0.00 C ATOM 562 CG LYS A 39 14.943 2.997 0.990 1.00 0.00 C ATOM 563 CD LYS A 39 14.117 4.204 1.402 1.00 0.00 C ATOM 564 CE LYS A 39 13.858 4.216 2.901 1.00 0.00 C ATOM 565 NZ LYS A 39 12.649 3.424 3.261 1.00 0.00 N ATOM 0 H LYS A 39 11.757 2.592 -1.107 1.00 0.00 H new ATOM 0 HA LYS A 39 14.553 1.882 -1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.159 1.848 1.249 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.584 0.891 0.898 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.617 2.722 1.801 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.565 3.256 0.133 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.637 5.118 1.114 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.167 4.196 0.867 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.726 3.812 3.423 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.733 5.244 3.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.278 3.753 4.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.922 3.548 2.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.902 2.418 3.331 1.00 0.00 H new ATOM 579 N PRO A 40 13.865 -0.532 -1.637 1.00 0.00 N ATOM 580 CA PRO A 40 13.413 -1.881 -1.990 1.00 0.00 C ATOM 581 C PRO A 40 13.030 -2.703 -0.765 1.00 0.00 C ATOM 582 O PRO A 40 13.813 -3.524 -0.286 1.00 0.00 O ATOM 583 CB PRO A 40 14.633 -2.493 -2.684 1.00 0.00 C ATOM 584 CG PRO A 40 15.798 -1.747 -2.131 1.00 0.00 C ATOM 585 CD PRO A 40 15.308 -0.349 -1.868 1.00 0.00 C ATOM 0 HA PRO A 40 12.517 -1.861 -2.610 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.712 -3.560 -2.477 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.570 -2.382 -3.766 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.160 -2.213 -1.214 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.629 -1.743 -2.836 1.00 0.00 H new ATOM 0 HD2 PRO A 40 15.801 0.093 -1.002 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.499 0.310 -2.715 1.00 0.00 H new ATOM 593 N SER A 41 11.820 -2.479 -0.262 1.00 0.00 N ATOM 594 CA SER A 41 11.334 -3.197 0.910 1.00 0.00 C ATOM 595 C SER A 41 10.881 -4.605 0.536 1.00 0.00 C ATOM 596 O SER A 41 11.458 -5.595 0.982 1.00 0.00 O ATOM 597 CB SER A 41 10.179 -2.433 1.560 1.00 0.00 C ATOM 598 OG SER A 41 9.949 -2.885 2.884 1.00 0.00 O ATOM 0 H SER A 41 11.158 -1.806 -0.648 1.00 0.00 H new ATOM 0 HA SER A 41 12.155 -3.276 1.623 1.00 0.00 H new ATOM 0 HB2 SER A 41 10.405 -1.367 1.571 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.274 -2.562 0.966 1.00 0.00 H new ATOM 0 HG SER A 41 9.207 -2.380 3.278 1.00 0.00 H new ATOM 604 N GLY A 42 9.841 -4.685 -0.289 1.00 0.00 N ATOM 605 CA GLY A 42 9.326 -5.975 -0.711 1.00 0.00 C ATOM 606 C GLY A 42 8.672 -6.737 0.424 1.00 0.00 C ATOM 607 O GLY A 42 9.148 -6.733 1.559 1.00 0.00 O ATOM 0 H GLY A 42 9.346 -3.880 -0.673 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.601 -5.829 -1.512 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.140 -6.571 -1.123 1.00 0.00 H new ATOM 611 N PRO A 43 7.551 -7.410 0.122 1.00 0.00 N ATOM 612 CA PRO A 43 6.805 -8.191 1.113 1.00 0.00 C ATOM 613 C PRO A 43 7.557 -9.445 1.547 1.00 0.00 C ATOM 614 O PRO A 43 7.722 -9.699 2.740 1.00 0.00 O ATOM 615 CB PRO A 43 5.520 -8.569 0.372 1.00 0.00 C ATOM 616 CG PRO A 43 5.891 -8.541 -1.070 1.00 0.00 C ATOM 617 CD PRO A 43 6.926 -7.459 -1.210 1.00 0.00 C ATOM 0 HA PRO A 43 6.635 -7.629 2.031 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.167 -9.556 0.671 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.717 -7.864 0.588 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.288 -9.505 -1.390 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.021 -8.332 -1.693 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.653 -7.697 -1.986 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.475 -6.504 -1.477 1.00 0.00 H new ATOM 625 N SER A 44 8.012 -10.225 0.571 1.00 0.00 N ATOM 626 CA SER A 44 8.744 -11.454 0.854 1.00 0.00 C ATOM 627 C SER A 44 8.182 -12.149 2.090 1.00 0.00 C ATOM 628 O SER A 44 8.932 -12.655 2.926 1.00 0.00 O ATOM 629 CB SER A 44 10.230 -11.153 1.055 1.00 0.00 C ATOM 630 OG SER A 44 10.994 -12.346 1.078 1.00 0.00 O ATOM 0 H SER A 44 7.887 -10.028 -0.422 1.00 0.00 H new ATOM 0 HA SER A 44 8.628 -12.121 -0.000 1.00 0.00 H new ATOM 0 HB2 SER A 44 10.585 -10.506 0.253 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.371 -10.609 1.989 1.00 0.00 H new ATOM 0 HG SER A 44 10.669 -12.929 1.796 1.00 0.00 H new ATOM 636 N SER A 45 6.858 -12.169 2.200 1.00 0.00 N ATOM 637 CA SER A 45 6.194 -12.798 3.336 1.00 0.00 C ATOM 638 C SER A 45 5.981 -14.288 3.084 1.00 0.00 C ATOM 639 O SER A 45 6.346 -15.127 3.907 1.00 0.00 O ATOM 640 CB SER A 45 4.851 -12.119 3.609 1.00 0.00 C ATOM 641 OG SER A 45 4.334 -12.501 4.872 1.00 0.00 O ATOM 0 H SER A 45 6.223 -11.757 1.516 1.00 0.00 H new ATOM 0 HA SER A 45 6.836 -12.683 4.210 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.974 -11.036 3.575 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.140 -12.384 2.826 1.00 0.00 H new ATOM 0 HG SER A 45 3.476 -12.052 5.024 1.00 0.00 H new ATOM 647 N GLY A 46 5.388 -14.609 1.938 1.00 0.00 N ATOM 648 CA GLY A 46 5.136 -15.997 1.597 1.00 0.00 C ATOM 649 C GLY A 46 3.728 -16.434 1.950 1.00 0.00 C ATOM 650 O GLY A 46 3.395 -17.601 1.749 1.00 0.00 O ATOM 0 H GLY A 46 5.078 -13.933 1.240 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.301 -16.141 0.529 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.852 -16.632 2.119 1.00 0.00 H new TER 654 GLY A 46 HETATM 655 ZN ZN A 201 0.016 -4.214 2.146 1.00 0.00 ZN