USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 279 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 95 HIS HE2 : A 95 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 99 HIS HE2 : A 99 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 35:sc= 0.0694 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= -0.306 X(o=-0.31,f=0) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 GLN : amide:sc= -0.21 X(o=-0.21,f=-0.47) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 SER OG : rot 180:sc= 0.0495 USER MOD Single : A 88 GLN : amide:sc= -0.0569 X(o=-0.057,f=0) USER MOD Single : A 89 LYS NZ :NH3+ 159:sc= -0.0838 (180deg=-0.425) USER MOD Single : A 91 SER OG : rot 180:sc=-0.000521 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD Single : A 100 THR OG1 : rot 180:sc= 0 USER MOD Single : A 102 SER OG : rot 180:sc= 0 USER MOD Single : A 105 SER OG : rot 18:sc= 0.229 USER MOD Single : A 106 SER OG : rot 61:sc= 0.081 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 67 -32.987 -4.817 -1.763 1.00 0.00 N ATOM 2 CA GLY A 67 -32.871 -4.167 -0.471 1.00 0.00 C ATOM 3 C GLY A 67 -31.429 -3.976 -0.045 1.00 0.00 C ATOM 4 O GLY A 67 -31.092 -4.149 1.126 1.00 0.00 O ATOM 0 HA2 GLY A 67 -33.366 -3.197 -0.510 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -33.393 -4.761 0.279 1.00 0.00 H new ATOM 8 N SER A 68 -30.575 -3.618 -0.999 1.00 0.00 N ATOM 9 CA SER A 68 -29.159 -3.408 -0.718 1.00 0.00 C ATOM 10 C SER A 68 -28.729 -2.000 -1.118 1.00 0.00 C ATOM 11 O SER A 68 -29.352 -1.367 -1.971 1.00 0.00 O ATOM 12 CB SER A 68 -28.312 -4.443 -1.460 1.00 0.00 C ATOM 13 OG SER A 68 -28.903 -4.792 -2.700 1.00 0.00 O ATOM 0 H SER A 68 -30.839 -3.467 -1.973 1.00 0.00 H new ATOM 0 HA SER A 68 -29.005 -3.525 0.355 1.00 0.00 H new ATOM 0 HB2 SER A 68 -27.312 -4.045 -1.630 1.00 0.00 H new ATOM 0 HB3 SER A 68 -28.199 -5.335 -0.843 1.00 0.00 H new ATOM 0 HG SER A 68 -28.341 -5.454 -3.155 1.00 0.00 H new ATOM 19 N SER A 69 -27.660 -1.515 -0.494 1.00 0.00 N ATOM 20 CA SER A 69 -27.147 -0.181 -0.781 1.00 0.00 C ATOM 21 C SER A 69 -25.623 -0.187 -0.851 1.00 0.00 C ATOM 22 O SER A 69 -24.952 -0.695 0.046 1.00 0.00 O ATOM 23 CB SER A 69 -27.616 0.809 0.287 1.00 0.00 C ATOM 24 OG SER A 69 -27.272 0.358 1.586 1.00 0.00 O ATOM 0 H SER A 69 -27.133 -2.026 0.214 1.00 0.00 H new ATOM 0 HA SER A 69 -27.536 0.130 -1.751 1.00 0.00 H new ATOM 0 HB2 SER A 69 -27.165 1.785 0.106 1.00 0.00 H new ATOM 0 HB3 SER A 69 -28.696 0.939 0.218 1.00 0.00 H new ATOM 0 HG SER A 69 -26.408 -0.103 1.554 1.00 0.00 H new ATOM 30 N GLY A 70 -25.084 0.381 -1.925 1.00 0.00 N ATOM 31 CA GLY A 70 -23.643 0.431 -2.094 1.00 0.00 C ATOM 32 C GLY A 70 -22.984 1.426 -1.160 1.00 0.00 C ATOM 33 O GLY A 70 -23.179 2.634 -1.291 1.00 0.00 O ATOM 0 H GLY A 70 -25.619 0.808 -2.681 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -23.225 -0.560 -1.918 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -23.410 0.696 -3.125 1.00 0.00 H new ATOM 37 N SER A 71 -22.202 0.918 -0.212 1.00 0.00 N ATOM 38 CA SER A 71 -21.517 1.770 0.751 1.00 0.00 C ATOM 39 C SER A 71 -20.079 1.304 0.963 1.00 0.00 C ATOM 40 O SER A 71 -19.779 0.115 0.860 1.00 0.00 O ATOM 41 CB SER A 71 -22.265 1.773 2.085 1.00 0.00 C ATOM 42 OG SER A 71 -23.583 2.270 1.929 1.00 0.00 O ATOM 0 H SER A 71 -22.028 -0.080 -0.091 1.00 0.00 H new ATOM 0 HA SER A 71 -21.497 2.784 0.351 1.00 0.00 H new ATOM 0 HB2 SER A 71 -22.300 0.761 2.488 1.00 0.00 H new ATOM 0 HB3 SER A 71 -21.725 2.385 2.807 1.00 0.00 H new ATOM 0 HG SER A 71 -24.041 2.260 2.795 1.00 0.00 H new ATOM 48 N SER A 72 -19.194 2.250 1.260 1.00 0.00 N ATOM 49 CA SER A 72 -17.788 1.938 1.483 1.00 0.00 C ATOM 50 C SER A 72 -17.482 1.839 2.974 1.00 0.00 C ATOM 51 O SER A 72 -16.564 2.486 3.476 1.00 0.00 O ATOM 52 CB SER A 72 -16.899 3.004 0.839 1.00 0.00 C ATOM 53 OG SER A 72 -16.747 2.770 -0.551 1.00 0.00 O ATOM 0 H SER A 72 -19.426 3.239 1.352 1.00 0.00 H new ATOM 0 HA SER A 72 -17.579 0.973 1.022 1.00 0.00 H new ATOM 0 HB2 SER A 72 -17.334 3.990 0.999 1.00 0.00 H new ATOM 0 HB3 SER A 72 -15.921 3.005 1.320 1.00 0.00 H new ATOM 0 HG SER A 72 -16.176 3.466 -0.939 1.00 0.00 H new ATOM 59 N GLY A 73 -18.261 1.024 3.678 1.00 0.00 N ATOM 60 CA GLY A 73 -18.060 0.854 5.106 1.00 0.00 C ATOM 61 C GLY A 73 -17.119 -0.291 5.426 1.00 0.00 C ATOM 62 O GLY A 73 -16.399 -0.249 6.423 1.00 0.00 O ATOM 0 H GLY A 73 -19.028 0.478 3.285 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -17.660 1.777 5.526 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -19.022 0.675 5.587 1.00 0.00 H new ATOM 66 N GLN A 74 -17.126 -1.315 4.579 1.00 0.00 N ATOM 67 CA GLN A 74 -16.268 -2.477 4.780 1.00 0.00 C ATOM 68 C GLN A 74 -14.977 -2.345 3.979 1.00 0.00 C ATOM 69 O GLN A 74 -14.887 -2.820 2.846 1.00 0.00 O ATOM 70 CB GLN A 74 -17.004 -3.756 4.377 1.00 0.00 C ATOM 71 CG GLN A 74 -18.324 -3.954 5.105 1.00 0.00 C ATOM 72 CD GLN A 74 -19.008 -5.254 4.731 1.00 0.00 C ATOM 73 OE1 GLN A 74 -19.463 -6.001 5.597 1.00 0.00 O ATOM 74 NE2 GLN A 74 -19.085 -5.530 3.434 1.00 0.00 N ATOM 0 H GLN A 74 -17.715 -1.364 3.748 1.00 0.00 H new ATOM 0 HA GLN A 74 -16.013 -2.531 5.838 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -17.191 -3.735 3.303 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -16.359 -4.613 4.572 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -18.147 -3.937 6.180 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -18.988 -3.120 4.878 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -18.694 -4.882 2.751 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -19.535 -6.390 3.122 1.00 0.00 H new ATOM 83 N ARG A 75 -13.981 -1.698 4.574 1.00 0.00 N ATOM 84 CA ARG A 75 -12.695 -1.502 3.915 1.00 0.00 C ATOM 85 C ARG A 75 -11.545 -1.890 4.840 1.00 0.00 C ATOM 86 O ARG A 75 -11.696 -1.905 6.062 1.00 0.00 O ATOM 87 CB ARG A 75 -12.540 -0.046 3.474 1.00 0.00 C ATOM 88 CG ARG A 75 -12.553 0.944 4.627 1.00 0.00 C ATOM 89 CD ARG A 75 -11.769 2.203 4.290 1.00 0.00 C ATOM 90 NE ARG A 75 -12.285 3.374 4.993 1.00 0.00 N ATOM 91 CZ ARG A 75 -11.663 4.548 5.020 1.00 0.00 C ATOM 92 NH1 ARG A 75 -10.510 4.706 4.386 1.00 0.00 N ATOM 93 NH2 ARG A 75 -12.196 5.567 5.682 1.00 0.00 N ATOM 0 H ARG A 75 -14.039 -1.300 5.511 1.00 0.00 H new ATOM 0 HA ARG A 75 -12.664 -2.146 3.036 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -11.604 0.061 2.925 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -13.345 0.203 2.783 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -13.582 1.209 4.869 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -12.127 0.476 5.515 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -10.720 2.057 4.550 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -11.810 2.379 3.215 1.00 0.00 H new ATOM 0 HE ARG A 75 -13.171 3.286 5.490 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -10.098 3.925 3.875 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -10.035 5.608 4.409 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -13.084 5.449 6.171 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -11.718 6.468 5.702 1.00 0.00 H new ATOM 107 N VAL A 76 -10.397 -2.204 4.249 1.00 0.00 N ATOM 108 CA VAL A 76 -9.221 -2.591 5.019 1.00 0.00 C ATOM 109 C VAL A 76 -8.077 -1.606 4.809 1.00 0.00 C ATOM 110 O VAL A 76 -7.942 -1.016 3.737 1.00 0.00 O ATOM 111 CB VAL A 76 -8.743 -4.005 4.640 1.00 0.00 C ATOM 112 CG1 VAL A 76 -9.737 -5.052 5.119 1.00 0.00 C ATOM 113 CG2 VAL A 76 -8.528 -4.110 3.138 1.00 0.00 C ATOM 0 H VAL A 76 -10.256 -2.198 3.239 1.00 0.00 H new ATOM 0 HA VAL A 76 -9.514 -2.584 6.069 1.00 0.00 H new ATOM 0 HB VAL A 76 -7.790 -4.191 5.134 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -9.382 -6.045 4.842 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -9.835 -4.991 6.203 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -10.707 -4.871 4.656 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -8.190 -5.116 2.888 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -9.465 -3.903 2.621 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -7.774 -3.387 2.827 1.00 0.00 H new ATOM 123 N TYR A 77 -7.256 -1.433 5.838 1.00 0.00 N ATOM 124 CA TYR A 77 -6.124 -0.517 5.767 1.00 0.00 C ATOM 125 C TYR A 77 -5.020 -1.083 4.879 1.00 0.00 C ATOM 126 O TYR A 77 -4.057 -1.672 5.367 1.00 0.00 O ATOM 127 CB TYR A 77 -5.575 -0.242 7.168 1.00 0.00 C ATOM 128 CG TYR A 77 -6.262 0.905 7.874 1.00 0.00 C ATOM 129 CD1 TYR A 77 -7.643 1.048 7.827 1.00 0.00 C ATOM 130 CD2 TYR A 77 -5.529 1.848 8.585 1.00 0.00 C ATOM 131 CE1 TYR A 77 -8.275 2.095 8.470 1.00 0.00 C ATOM 132 CE2 TYR A 77 -6.153 2.897 9.231 1.00 0.00 C ATOM 133 CZ TYR A 77 -7.526 3.017 9.171 1.00 0.00 C ATOM 134 OH TYR A 77 -8.151 4.062 9.812 1.00 0.00 O ATOM 0 H TYR A 77 -7.353 -1.915 6.732 1.00 0.00 H new ATOM 0 HA TYR A 77 -6.473 0.419 5.330 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -5.678 -1.143 7.772 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -4.509 -0.027 7.095 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -8.233 0.328 7.278 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -4.454 1.759 8.633 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -9.350 2.191 8.424 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -5.569 3.620 9.781 1.00 0.00 H new ATOM 0 HH TYR A 77 -7.481 4.619 10.260 1.00 0.00 H new ATOM 144 N GLU A 78 -5.171 -0.899 3.571 1.00 0.00 N ATOM 145 CA GLU A 78 -4.187 -1.391 2.613 1.00 0.00 C ATOM 146 C GLU A 78 -3.247 -0.272 2.175 1.00 0.00 C ATOM 147 O GLU A 78 -3.689 0.791 1.738 1.00 0.00 O ATOM 148 CB GLU A 78 -4.888 -1.990 1.391 1.00 0.00 C ATOM 149 CG GLU A 78 -4.100 -3.105 0.724 1.00 0.00 C ATOM 150 CD GLU A 78 -4.892 -3.811 -0.359 1.00 0.00 C ATOM 151 OE1 GLU A 78 -6.096 -3.514 -0.504 1.00 0.00 O ATOM 152 OE2 GLU A 78 -4.306 -4.661 -1.062 1.00 0.00 O ATOM 0 H GLU A 78 -5.964 -0.414 3.151 1.00 0.00 H new ATOM 0 HA GLU A 78 -3.598 -2.167 3.102 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -5.862 -2.375 1.694 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -5.070 -1.199 0.663 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -3.188 -2.692 0.292 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -3.795 -3.831 1.478 1.00 0.00 H new ATOM 159 N CYS A 79 -1.946 -0.518 2.297 1.00 0.00 N ATOM 160 CA CYS A 79 -0.942 0.467 1.916 1.00 0.00 C ATOM 161 C CYS A 79 -1.102 0.869 0.452 1.00 0.00 C ATOM 162 O CYS A 79 -1.180 0.016 -0.431 1.00 0.00 O ATOM 163 CB CYS A 79 0.464 -0.089 2.152 1.00 0.00 C ATOM 164 SG CYS A 79 1.763 1.185 2.234 1.00 0.00 S ATOM 0 H CYS A 79 -1.563 -1.392 2.657 1.00 0.00 H new ATOM 0 HA CYS A 79 -1.085 1.352 2.536 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.467 -0.656 3.083 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.706 -0.788 1.352 1.00 0.00 H new ATOM 169 N GLN A 80 -1.150 2.174 0.205 1.00 0.00 N ATOM 170 CA GLN A 80 -1.301 2.689 -1.151 1.00 0.00 C ATOM 171 C GLN A 80 0.036 3.175 -1.701 1.00 0.00 C ATOM 172 O GLN A 80 0.084 4.095 -2.517 1.00 0.00 O ATOM 173 CB GLN A 80 -2.321 3.829 -1.175 1.00 0.00 C ATOM 174 CG GLN A 80 -3.762 3.358 -1.075 1.00 0.00 C ATOM 175 CD GLN A 80 -4.168 2.468 -2.234 1.00 0.00 C ATOM 176 OE1 GLN A 80 -3.804 2.721 -3.382 1.00 0.00 O ATOM 177 NE2 GLN A 80 -4.925 1.418 -1.938 1.00 0.00 N ATOM 0 H GLN A 80 -1.087 2.893 0.925 1.00 0.00 H new ATOM 0 HA GLN A 80 -1.659 1.877 -1.784 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -2.112 4.510 -0.350 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -2.196 4.397 -2.097 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -3.898 2.815 -0.140 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -4.422 4.225 -1.039 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -5.204 1.246 -0.972 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -5.228 0.783 -2.677 1.00 0.00 H new ATOM 186 N GLU A 81 1.119 2.551 -1.248 1.00 0.00 N ATOM 187 CA GLU A 81 2.456 2.922 -1.694 1.00 0.00 C ATOM 188 C GLU A 81 3.206 1.708 -2.234 1.00 0.00 C ATOM 189 O GLU A 81 3.832 1.770 -3.293 1.00 0.00 O ATOM 190 CB GLU A 81 3.246 3.553 -0.545 1.00 0.00 C ATOM 191 CG GLU A 81 2.991 5.041 -0.377 1.00 0.00 C ATOM 192 CD GLU A 81 3.753 5.881 -1.384 1.00 0.00 C ATOM 193 OE1 GLU A 81 4.962 6.108 -1.173 1.00 0.00 O ATOM 194 OE2 GLU A 81 3.139 6.310 -2.383 1.00 0.00 O ATOM 0 H GLU A 81 1.096 1.787 -0.573 1.00 0.00 H new ATOM 0 HA GLU A 81 2.353 3.651 -2.497 1.00 0.00 H new ATOM 0 HB2 GLU A 81 2.991 3.042 0.384 1.00 0.00 H new ATOM 0 HB3 GLU A 81 4.310 3.392 -0.716 1.00 0.00 H new ATOM 0 HG2 GLU A 81 1.924 5.237 -0.480 1.00 0.00 H new ATOM 0 HG3 GLU A 81 3.275 5.343 0.631 1.00 0.00 H new ATOM 201 N CYS A 82 3.139 0.603 -1.499 1.00 0.00 N ATOM 202 CA CYS A 82 3.811 -0.626 -1.901 1.00 0.00 C ATOM 203 C CYS A 82 2.800 -1.740 -2.158 1.00 0.00 C ATOM 204 O CYS A 82 3.033 -2.627 -2.978 1.00 0.00 O ATOM 205 CB CYS A 82 4.806 -1.064 -0.824 1.00 0.00 C ATOM 206 SG CYS A 82 4.036 -1.480 0.774 1.00 0.00 S ATOM 0 H CYS A 82 2.625 0.534 -0.621 1.00 0.00 H new ATOM 0 HA CYS A 82 4.351 -0.429 -2.827 1.00 0.00 H new ATOM 0 HB2 CYS A 82 5.358 -1.931 -1.186 1.00 0.00 H new ATOM 0 HB3 CYS A 82 5.532 -0.266 -0.669 1.00 0.00 H new ATOM 211 N GLY A 83 1.675 -1.685 -1.452 1.00 0.00 N ATOM 212 CA GLY A 83 0.645 -2.694 -1.618 1.00 0.00 C ATOM 213 C GLY A 83 0.731 -3.789 -0.573 1.00 0.00 C ATOM 214 O GLY A 83 1.237 -4.878 -0.845 1.00 0.00 O ATOM 0 H GLY A 83 1.458 -0.960 -0.768 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -0.335 -2.220 -1.563 1.00 0.00 H new ATOM 0 HA3 GLY A 83 0.731 -3.136 -2.611 1.00 0.00 H new ATOM 218 N LYS A 84 0.238 -3.500 0.626 1.00 0.00 N ATOM 219 CA LYS A 84 0.262 -4.467 1.717 1.00 0.00 C ATOM 220 C LYS A 84 -0.895 -4.228 2.682 1.00 0.00 C ATOM 221 O LYS A 84 -1.047 -3.134 3.225 1.00 0.00 O ATOM 222 CB LYS A 84 1.592 -4.386 2.469 1.00 0.00 C ATOM 223 CG LYS A 84 2.763 -4.971 1.699 1.00 0.00 C ATOM 224 CD LYS A 84 4.029 -4.993 2.540 1.00 0.00 C ATOM 225 CE LYS A 84 5.198 -5.590 1.772 1.00 0.00 C ATOM 226 NZ LYS A 84 6.505 -5.066 2.256 1.00 0.00 N ATOM 0 H LYS A 84 -0.183 -2.603 0.867 1.00 0.00 H new ATOM 0 HA LYS A 84 0.154 -5.463 1.288 1.00 0.00 H new ATOM 0 HB2 LYS A 84 1.806 -3.343 2.701 1.00 0.00 H new ATOM 0 HB3 LYS A 84 1.495 -4.910 3.420 1.00 0.00 H new ATOM 0 HG2 LYS A 84 2.520 -5.984 1.380 1.00 0.00 H new ATOM 0 HG3 LYS A 84 2.935 -4.385 0.796 1.00 0.00 H new ATOM 0 HD2 LYS A 84 4.277 -3.979 2.852 1.00 0.00 H new ATOM 0 HD3 LYS A 84 3.855 -5.572 3.447 1.00 0.00 H new ATOM 0 HE2 LYS A 84 5.182 -6.675 1.872 1.00 0.00 H new ATOM 0 HE3 LYS A 84 5.088 -5.366 0.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 7.276 -5.497 1.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 6.531 -4.033 2.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 6.622 -5.301 3.262 1.00 0.00 H new ATOM 240 N SER A 85 -1.708 -5.259 2.891 1.00 0.00 N ATOM 241 CA SER A 85 -2.852 -5.160 3.789 1.00 0.00 C ATOM 242 C SER A 85 -2.432 -5.407 5.234 1.00 0.00 C ATOM 243 O SER A 85 -1.458 -6.112 5.498 1.00 0.00 O ATOM 244 CB SER A 85 -3.935 -6.161 3.382 1.00 0.00 C ATOM 245 OG SER A 85 -3.362 -7.381 2.944 1.00 0.00 O ATOM 0 H SER A 85 -1.595 -6.172 2.451 1.00 0.00 H new ATOM 0 HA SER A 85 -3.255 -4.150 3.714 1.00 0.00 H new ATOM 0 HB2 SER A 85 -4.597 -6.349 4.227 1.00 0.00 H new ATOM 0 HB3 SER A 85 -4.547 -5.736 2.586 1.00 0.00 H new ATOM 0 HG SER A 85 -4.074 -8.005 2.691 1.00 0.00 H new ATOM 251 N PHE A 86 -3.175 -4.821 6.168 1.00 0.00 N ATOM 252 CA PHE A 86 -2.880 -4.976 7.588 1.00 0.00 C ATOM 253 C PHE A 86 -4.157 -5.224 8.385 1.00 0.00 C ATOM 254 O PHE A 86 -5.151 -4.517 8.220 1.00 0.00 O ATOM 255 CB PHE A 86 -2.166 -3.732 8.121 1.00 0.00 C ATOM 256 CG PHE A 86 -0.801 -3.525 7.530 1.00 0.00 C ATOM 257 CD1 PHE A 86 -0.646 -2.853 6.328 1.00 0.00 C ATOM 258 CD2 PHE A 86 0.328 -4.002 8.177 1.00 0.00 C ATOM 259 CE1 PHE A 86 0.609 -2.661 5.782 1.00 0.00 C ATOM 260 CE2 PHE A 86 1.586 -3.812 7.635 1.00 0.00 C ATOM 261 CZ PHE A 86 1.726 -3.141 6.436 1.00 0.00 C ATOM 0 H PHE A 86 -3.985 -4.235 5.967 1.00 0.00 H new ATOM 0 HA PHE A 86 -2.226 -5.840 7.705 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -2.779 -2.855 7.915 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -2.076 -3.811 9.204 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -1.516 -2.475 5.812 1.00 0.00 H new ATOM 0 HD2 PHE A 86 0.224 -4.528 9.115 1.00 0.00 H new ATOM 0 HE1 PHE A 86 0.716 -2.136 4.844 1.00 0.00 H new ATOM 0 HE2 PHE A 86 2.458 -4.188 8.149 1.00 0.00 H new ATOM 0 HZ PHE A 86 2.708 -2.992 6.011 1.00 0.00 H new ATOM 271 N ARG A 87 -4.122 -6.234 9.248 1.00 0.00 N ATOM 272 CA ARG A 87 -5.276 -6.578 10.070 1.00 0.00 C ATOM 273 C ARG A 87 -5.720 -5.384 10.910 1.00 0.00 C ATOM 274 O ARG A 87 -6.893 -5.011 10.903 1.00 0.00 O ATOM 275 CB ARG A 87 -4.947 -7.761 10.981 1.00 0.00 C ATOM 276 CG ARG A 87 -6.104 -8.187 11.870 1.00 0.00 C ATOM 277 CD ARG A 87 -5.778 -9.457 12.639 1.00 0.00 C ATOM 278 NE ARG A 87 -5.383 -10.548 11.751 1.00 0.00 N ATOM 279 CZ ARG A 87 -4.696 -11.611 12.154 1.00 0.00 C ATOM 280 NH1 ARG A 87 -4.331 -11.726 13.424 1.00 0.00 N ATOM 281 NH2 ARG A 87 -4.374 -12.562 11.287 1.00 0.00 N ATOM 0 H ARG A 87 -3.307 -6.829 9.396 1.00 0.00 H new ATOM 0 HA ARG A 87 -6.093 -6.857 9.405 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -4.642 -8.608 10.366 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -4.095 -7.499 11.609 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -6.339 -7.386 12.571 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -6.993 -8.348 11.260 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -4.974 -9.256 13.347 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -6.647 -9.761 13.222 1.00 0.00 H new ATOM 0 HE ARG A 87 -5.649 -10.490 10.768 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -4.578 -10.997 14.094 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -3.804 -12.543 13.731 1.00 0.00 H new ATOM 0 HH21 ARG A 87 -4.654 -12.477 10.310 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -3.846 -13.378 11.598 1.00 0.00 H new ATOM 295 N GLN A 88 -4.775 -4.790 11.631 1.00 0.00 N ATOM 296 CA GLN A 88 -5.070 -3.639 12.477 1.00 0.00 C ATOM 297 C GLN A 88 -4.794 -2.334 11.736 1.00 0.00 C ATOM 298 O GLN A 88 -4.189 -2.332 10.664 1.00 0.00 O ATOM 299 CB GLN A 88 -4.239 -3.696 13.760 1.00 0.00 C ATOM 300 CG GLN A 88 -4.450 -4.969 14.564 1.00 0.00 C ATOM 301 CD GLN A 88 -5.743 -4.953 15.355 1.00 0.00 C ATOM 302 OE1 GLN A 88 -5.752 -4.638 16.546 1.00 0.00 O ATOM 303 NE2 GLN A 88 -6.844 -5.292 14.696 1.00 0.00 N ATOM 0 H GLN A 88 -3.799 -5.086 11.647 1.00 0.00 H new ATOM 0 HA GLN A 88 -6.128 -3.672 12.736 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -3.183 -3.609 13.504 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -4.488 -2.837 14.383 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -4.453 -5.824 13.888 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -3.612 -5.105 15.248 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -6.790 -5.546 13.710 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -7.744 -5.299 15.176 1.00 0.00 H new ATOM 312 N LYS A 89 -5.243 -1.226 12.315 1.00 0.00 N ATOM 313 CA LYS A 89 -5.044 0.087 11.712 1.00 0.00 C ATOM 314 C LYS A 89 -3.652 0.626 12.027 1.00 0.00 C ATOM 315 O LYS A 89 -2.904 1.005 11.127 1.00 0.00 O ATOM 316 CB LYS A 89 -6.107 1.067 12.212 1.00 0.00 C ATOM 317 CG LYS A 89 -7.530 0.625 11.916 1.00 0.00 C ATOM 318 CD LYS A 89 -8.546 1.618 12.455 1.00 0.00 C ATOM 319 CE LYS A 89 -9.935 1.003 12.541 1.00 0.00 C ATOM 320 NZ LYS A 89 -9.999 -0.082 13.559 1.00 0.00 N ATOM 0 H LYS A 89 -5.747 -1.211 13.201 1.00 0.00 H new ATOM 0 HA LYS A 89 -5.137 -0.020 10.631 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -5.992 1.196 13.288 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.935 2.041 11.754 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.662 0.517 10.839 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -7.707 -0.355 12.359 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -8.236 1.958 13.443 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -8.575 2.497 11.810 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -10.660 1.778 12.790 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -10.216 0.604 11.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -10.987 -0.231 13.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -9.620 -0.962 13.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -9.434 0.187 14.390 1.00 0.00 H new ATOM 334 N GLY A 90 -3.311 0.655 13.312 1.00 0.00 N ATOM 335 CA GLY A 90 -2.009 1.148 13.722 1.00 0.00 C ATOM 336 C GLY A 90 -0.871 0.442 13.010 1.00 0.00 C ATOM 337 O GLY A 90 0.196 1.020 12.807 1.00 0.00 O ATOM 0 H GLY A 90 -3.913 0.346 14.076 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -1.950 2.218 13.523 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -1.897 1.017 14.798 1.00 0.00 H new ATOM 341 N SER A 91 -1.099 -0.811 12.632 1.00 0.00 N ATOM 342 CA SER A 91 -0.083 -1.599 11.944 1.00 0.00 C ATOM 343 C SER A 91 0.386 -0.891 10.676 1.00 0.00 C ATOM 344 O SER A 91 1.578 -0.873 10.366 1.00 0.00 O ATOM 345 CB SER A 91 -0.630 -2.984 11.595 1.00 0.00 C ATOM 346 OG SER A 91 -0.735 -3.797 12.752 1.00 0.00 O ATOM 0 H SER A 91 -1.978 -1.303 12.790 1.00 0.00 H new ATOM 0 HA SER A 91 0.769 -1.712 12.614 1.00 0.00 H new ATOM 0 HB2 SER A 91 -1.609 -2.884 11.127 1.00 0.00 H new ATOM 0 HB3 SER A 91 0.024 -3.464 10.867 1.00 0.00 H new ATOM 0 HG SER A 91 -1.089 -4.676 12.503 1.00 0.00 H new ATOM 352 N LEU A 92 -0.559 -0.310 9.946 1.00 0.00 N ATOM 353 CA LEU A 92 -0.245 0.400 8.711 1.00 0.00 C ATOM 354 C LEU A 92 0.420 1.740 9.007 1.00 0.00 C ATOM 355 O LEU A 92 1.291 2.192 8.263 1.00 0.00 O ATOM 356 CB LEU A 92 -1.515 0.618 7.888 1.00 0.00 C ATOM 357 CG LEU A 92 -1.383 1.555 6.686 1.00 0.00 C ATOM 358 CD1 LEU A 92 -0.489 0.936 5.623 1.00 0.00 C ATOM 359 CD2 LEU A 92 -2.754 1.880 6.110 1.00 0.00 C ATOM 0 H LEU A 92 -1.550 -0.316 10.188 1.00 0.00 H new ATOM 0 HA LEU A 92 0.452 -0.211 8.137 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -1.864 -0.351 7.531 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -2.288 1.012 8.547 1.00 0.00 H new ATOM 0 HG LEU A 92 -0.923 2.484 7.022 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -0.407 1.617 4.776 1.00 0.00 H new ATOM 0 HD12 LEU A 92 0.501 0.755 6.041 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -0.920 -0.008 5.290 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -2.641 2.548 5.256 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -3.241 0.959 5.789 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -3.363 2.366 6.872 1.00 0.00 H new ATOM 371 N THR A 93 0.006 2.371 10.102 1.00 0.00 N ATOM 372 CA THR A 93 0.561 3.659 10.498 1.00 0.00 C ATOM 373 C THR A 93 2.075 3.579 10.658 1.00 0.00 C ATOM 374 O THR A 93 2.814 4.378 10.081 1.00 0.00 O ATOM 375 CB THR A 93 -0.058 4.156 11.817 1.00 0.00 C ATOM 376 OG1 THR A 93 -1.477 4.285 11.675 1.00 0.00 O ATOM 377 CG2 THR A 93 0.539 5.495 12.225 1.00 0.00 C ATOM 0 H THR A 93 -0.712 2.010 10.730 1.00 0.00 H new ATOM 0 HA THR A 93 0.319 4.365 9.704 1.00 0.00 H new ATOM 0 HB THR A 93 0.164 3.425 12.594 1.00 0.00 H new ATOM 0 HG1 THR A 93 -1.863 4.600 12.519 1.00 0.00 H new ATOM 0 HG21 THR A 93 0.086 5.826 13.160 1.00 0.00 H new ATOM 0 HG22 THR A 93 1.615 5.387 12.361 1.00 0.00 H new ATOM 0 HG23 THR A 93 0.344 6.233 11.447 1.00 0.00 H new ATOM 385 N LEU A 94 2.531 2.610 11.444 1.00 0.00 N ATOM 386 CA LEU A 94 3.959 2.425 11.680 1.00 0.00 C ATOM 387 C LEU A 94 4.666 1.967 10.408 1.00 0.00 C ATOM 388 O LEU A 94 5.843 2.264 10.199 1.00 0.00 O ATOM 389 CB LEU A 94 4.183 1.405 12.798 1.00 0.00 C ATOM 390 CG LEU A 94 4.046 1.933 14.226 1.00 0.00 C ATOM 391 CD1 LEU A 94 4.075 0.787 15.224 1.00 0.00 C ATOM 392 CD2 LEU A 94 5.149 2.937 14.531 1.00 0.00 C ATOM 0 H LEU A 94 1.933 1.940 11.929 1.00 0.00 H new ATOM 0 HA LEU A 94 4.380 3.384 11.982 1.00 0.00 H new ATOM 0 HB2 LEU A 94 3.474 0.588 12.665 1.00 0.00 H new ATOM 0 HB3 LEU A 94 5.181 0.983 12.682 1.00 0.00 H new ATOM 0 HG LEU A 94 3.085 2.440 14.315 1.00 0.00 H new ATOM 0 HD11 LEU A 94 3.976 1.182 16.235 1.00 0.00 H new ATOM 0 HD12 LEU A 94 3.250 0.105 15.019 1.00 0.00 H new ATOM 0 HD13 LEU A 94 5.020 0.251 15.135 1.00 0.00 H new ATOM 0 HD21 LEU A 94 5.036 3.303 15.552 1.00 0.00 H new ATOM 0 HD22 LEU A 94 6.120 2.454 14.424 1.00 0.00 H new ATOM 0 HD23 LEU A 94 5.081 3.774 13.836 1.00 0.00 H new ATOM 404 N HIS A 95 3.940 1.244 9.561 1.00 0.00 N ATOM 405 CA HIS A 95 4.497 0.747 8.308 1.00 0.00 C ATOM 406 C HIS A 95 4.862 1.902 7.380 1.00 0.00 C ATOM 407 O HIS A 95 5.721 1.763 6.510 1.00 0.00 O ATOM 408 CB HIS A 95 3.501 -0.183 7.616 1.00 0.00 C ATOM 409 CG HIS A 95 3.924 -0.597 6.241 1.00 0.00 C ATOM 410 ND1 HIS A 95 4.945 -1.495 6.006 1.00 0.00 N ATOM 411 CD2 HIS A 95 3.458 -0.233 5.023 1.00 0.00 C ATOM 412 CE1 HIS A 95 5.089 -1.663 4.703 1.00 0.00 C ATOM 413 NE2 HIS A 95 4.198 -0.909 4.085 1.00 0.00 N ATOM 0 H HIS A 95 2.965 0.989 9.720 1.00 0.00 H new ATOM 0 HA HIS A 95 5.404 0.188 8.539 1.00 0.00 H new ATOM 0 HB2 HIS A 95 3.363 -1.074 8.228 1.00 0.00 H new ATOM 0 HB3 HIS A 95 2.533 0.315 7.555 1.00 0.00 H new ATOM 0 HD1 HIS A 95 5.501 -1.957 6.725 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.654 0.460 4.826 1.00 0.00 H new ATOM 0 HE1 HIS A 95 5.812 -2.307 4.225 1.00 0.00 H new ATOM 421 N GLU A 96 4.204 3.041 7.573 1.00 0.00 N ATOM 422 CA GLU A 96 4.459 4.218 6.752 1.00 0.00 C ATOM 423 C GLU A 96 5.843 4.793 7.040 1.00 0.00 C ATOM 424 O GLU A 96 6.338 5.647 6.303 1.00 0.00 O ATOM 425 CB GLU A 96 3.389 5.284 7.002 1.00 0.00 C ATOM 426 CG GLU A 96 2.032 4.933 6.417 1.00 0.00 C ATOM 427 CD GLU A 96 1.113 6.135 6.314 1.00 0.00 C ATOM 428 OE1 GLU A 96 0.605 6.586 7.361 1.00 0.00 O ATOM 429 OE2 GLU A 96 0.902 6.624 5.184 1.00 0.00 O ATOM 0 H GLU A 96 3.491 3.173 8.290 1.00 0.00 H new ATOM 0 HA GLU A 96 4.421 3.914 5.706 1.00 0.00 H new ATOM 0 HB2 GLU A 96 3.284 5.436 8.076 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.725 6.230 6.577 1.00 0.00 H new ATOM 0 HG2 GLU A 96 2.169 4.499 5.427 1.00 0.00 H new ATOM 0 HG3 GLU A 96 1.559 4.171 7.037 1.00 0.00 H new ATOM 436 N ARG A 97 6.461 4.320 8.117 1.00 0.00 N ATOM 437 CA ARG A 97 7.786 4.788 8.505 1.00 0.00 C ATOM 438 C ARG A 97 8.758 4.699 7.332 1.00 0.00 C ATOM 439 O ARG A 97 9.347 5.701 6.924 1.00 0.00 O ATOM 440 CB ARG A 97 8.315 3.968 9.683 1.00 0.00 C ATOM 441 CG ARG A 97 7.774 4.418 11.030 1.00 0.00 C ATOM 442 CD ARG A 97 8.302 3.549 12.161 1.00 0.00 C ATOM 443 NE ARG A 97 7.965 2.141 11.972 1.00 0.00 N ATOM 444 CZ ARG A 97 8.494 1.156 12.689 1.00 0.00 C ATOM 445 NH1 ARG A 97 9.380 1.424 13.638 1.00 0.00 N ATOM 446 NH2 ARG A 97 8.136 -0.101 12.458 1.00 0.00 N ATOM 0 H ARG A 97 6.065 3.613 8.737 1.00 0.00 H new ATOM 0 HA ARG A 97 7.702 5.832 8.807 1.00 0.00 H new ATOM 0 HB2 ARG A 97 8.058 2.920 9.530 1.00 0.00 H new ATOM 0 HB3 ARG A 97 9.403 4.030 9.699 1.00 0.00 H new ATOM 0 HG2 ARG A 97 8.053 5.457 11.207 1.00 0.00 H new ATOM 0 HG3 ARG A 97 6.685 4.379 11.017 1.00 0.00 H new ATOM 0 HD2 ARG A 97 9.385 3.657 12.226 1.00 0.00 H new ATOM 0 HD3 ARG A 97 7.889 3.897 13.108 1.00 0.00 H new ATOM 0 HE ARG A 97 7.286 1.901 11.250 1.00 0.00 H new ATOM 0 HH11 ARG A 97 9.657 2.389 13.819 1.00 0.00 H new ATOM 0 HH12 ARG A 97 9.784 0.665 14.187 1.00 0.00 H new ATOM 0 HH21 ARG A 97 7.454 -0.311 11.729 1.00 0.00 H new ATOM 0 HH22 ARG A 97 8.543 -0.857 13.009 1.00 0.00 H new ATOM 460 N ILE A 98 8.921 3.495 6.795 1.00 0.00 N ATOM 461 CA ILE A 98 9.821 3.276 5.670 1.00 0.00 C ATOM 462 C ILE A 98 9.434 4.146 4.479 1.00 0.00 C ATOM 463 O ILE A 98 10.284 4.535 3.677 1.00 0.00 O ATOM 464 CB ILE A 98 9.827 1.799 5.232 1.00 0.00 C ATOM 465 CG1 ILE A 98 8.473 1.418 4.629 1.00 0.00 C ATOM 466 CG2 ILE A 98 10.160 0.899 6.412 1.00 0.00 C ATOM 467 CD1 ILE A 98 8.400 -0.021 4.170 1.00 0.00 C ATOM 0 H ILE A 98 8.441 2.656 7.121 1.00 0.00 H new ATOM 0 HA ILE A 98 10.820 3.550 6.008 1.00 0.00 H new ATOM 0 HB ILE A 98 10.594 1.664 4.469 1.00 0.00 H new ATOM 0 HG12 ILE A 98 7.692 1.595 5.369 1.00 0.00 H new ATOM 0 HG13 ILE A 98 8.264 2.072 3.782 1.00 0.00 H new ATOM 0 HG21 ILE A 98 10.161 -0.141 6.087 1.00 0.00 H new ATOM 0 HG22 ILE A 98 11.145 1.158 6.801 1.00 0.00 H new ATOM 0 HG23 ILE A 98 9.414 1.034 7.195 1.00 0.00 H new ATOM 0 HD11 ILE A 98 7.413 -0.221 3.754 1.00 0.00 H new ATOM 0 HD12 ILE A 98 9.158 -0.198 3.407 1.00 0.00 H new ATOM 0 HD13 ILE A 98 8.577 -0.683 5.018 1.00 0.00 H new ATOM 479 N HIS A 99 8.144 4.449 4.369 1.00 0.00 N ATOM 480 CA HIS A 99 7.643 5.276 3.277 1.00 0.00 C ATOM 481 C HIS A 99 7.810 6.759 3.597 1.00 0.00 C ATOM 482 O HIS A 99 6.960 7.364 4.251 1.00 0.00 O ATOM 483 CB HIS A 99 6.171 4.964 3.006 1.00 0.00 C ATOM 484 CG HIS A 99 5.935 3.567 2.519 1.00 0.00 C ATOM 485 ND1 HIS A 99 6.865 2.858 1.788 1.00 0.00 N ATOM 486 CD2 HIS A 99 4.868 2.748 2.664 1.00 0.00 C ATOM 487 CE1 HIS A 99 6.378 1.663 1.503 1.00 0.00 C ATOM 488 NE2 HIS A 99 5.168 1.571 2.023 1.00 0.00 N ATOM 0 H HIS A 99 7.427 4.134 5.023 1.00 0.00 H new ATOM 0 HA HIS A 99 8.225 5.047 2.385 1.00 0.00 H new ATOM 0 HB2 HIS A 99 5.600 5.122 3.921 1.00 0.00 H new ATOM 0 HB3 HIS A 99 5.789 5.667 2.266 1.00 0.00 H new ATOM 0 HD1 HIS A 99 7.784 3.202 1.511 1.00 0.00 H new ATOM 0 HD2 HIS A 99 3.951 2.977 3.187 1.00 0.00 H new ATOM 0 HE1 HIS A 99 6.884 0.892 0.940 1.00 0.00 H new ATOM 496 N THR A 100 8.912 7.339 3.133 1.00 0.00 N ATOM 497 CA THR A 100 9.192 8.749 3.371 1.00 0.00 C ATOM 498 C THR A 100 9.356 9.506 2.058 1.00 0.00 C ATOM 499 O THR A 100 9.377 8.908 0.983 1.00 0.00 O ATOM 500 CB THR A 100 10.464 8.934 4.219 1.00 0.00 C ATOM 501 OG1 THR A 100 11.388 7.873 3.955 1.00 0.00 O ATOM 502 CG2 THR A 100 10.126 8.962 5.702 1.00 0.00 C ATOM 0 H THR A 100 9.626 6.853 2.590 1.00 0.00 H new ATOM 0 HA THR A 100 8.339 9.153 3.916 1.00 0.00 H new ATOM 0 HB THR A 100 10.919 9.887 3.948 1.00 0.00 H new ATOM 0 HG1 THR A 100 12.195 7.999 4.497 1.00 0.00 H new ATOM 0 HG21 THR A 100 11.040 9.094 6.281 1.00 0.00 H new ATOM 0 HG22 THR A 100 9.446 9.789 5.905 1.00 0.00 H new ATOM 0 HG23 THR A 100 9.650 8.023 5.984 1.00 0.00 H new ATOM 510 N GLY A 101 9.474 10.828 2.152 1.00 0.00 N ATOM 511 CA GLY A 101 9.636 11.645 0.964 1.00 0.00 C ATOM 512 C GLY A 101 8.409 12.485 0.667 1.00 0.00 C ATOM 513 O GLY A 101 8.422 13.702 0.853 1.00 0.00 O ATOM 0 H GLY A 101 9.460 11.347 3.030 1.00 0.00 H new ATOM 0 HA2 GLY A 101 10.498 12.299 1.091 1.00 0.00 H new ATOM 0 HA3 GLY A 101 9.848 11.001 0.110 1.00 0.00 H new ATOM 517 N SER A 102 7.347 11.835 0.202 1.00 0.00 N ATOM 518 CA SER A 102 6.109 12.531 -0.127 1.00 0.00 C ATOM 519 C SER A 102 5.555 13.261 1.093 1.00 0.00 C ATOM 520 O SER A 102 4.947 14.323 0.972 1.00 0.00 O ATOM 521 CB SER A 102 5.069 11.543 -0.660 1.00 0.00 C ATOM 522 OG SER A 102 3.810 12.169 -0.829 1.00 0.00 O ATOM 0 H SER A 102 7.319 10.828 0.045 1.00 0.00 H new ATOM 0 HA SER A 102 6.330 13.267 -0.900 1.00 0.00 H new ATOM 0 HB2 SER A 102 5.406 11.134 -1.613 1.00 0.00 H new ATOM 0 HB3 SER A 102 4.972 10.705 0.030 1.00 0.00 H new ATOM 0 HG SER A 102 3.164 11.517 -1.172 1.00 0.00 H new ATOM 528 N GLY A 103 5.771 12.681 2.270 1.00 0.00 N ATOM 529 CA GLY A 103 5.287 13.289 3.496 1.00 0.00 C ATOM 530 C GLY A 103 6.345 14.129 4.183 1.00 0.00 C ATOM 531 O GLY A 103 7.382 14.455 3.604 1.00 0.00 O ATOM 0 H GLY A 103 6.272 11.802 2.396 1.00 0.00 H new ATOM 0 HA2 GLY A 103 4.422 13.912 3.272 1.00 0.00 H new ATOM 0 HA3 GLY A 103 4.949 12.508 4.177 1.00 0.00 H new ATOM 535 N PRO A 104 6.087 14.495 5.447 1.00 0.00 N ATOM 536 CA PRO A 104 7.013 15.309 6.240 1.00 0.00 C ATOM 537 C PRO A 104 8.279 14.546 6.616 1.00 0.00 C ATOM 538 O PRO A 104 8.284 13.316 6.660 1.00 0.00 O ATOM 539 CB PRO A 104 6.202 15.650 7.493 1.00 0.00 C ATOM 540 CG PRO A 104 5.204 14.550 7.608 1.00 0.00 C ATOM 541 CD PRO A 104 4.872 14.143 6.199 1.00 0.00 C ATOM 0 HA PRO A 104 7.361 16.183 5.690 1.00 0.00 H new ATOM 0 HB2 PRO A 104 6.839 15.700 8.376 1.00 0.00 H new ATOM 0 HB3 PRO A 104 5.713 16.620 7.397 1.00 0.00 H new ATOM 0 HG2 PRO A 104 5.612 13.710 8.171 1.00 0.00 H new ATOM 0 HG3 PRO A 104 4.312 14.886 8.138 1.00 0.00 H new ATOM 0 HD2 PRO A 104 4.651 13.078 6.130 1.00 0.00 H new ATOM 0 HD3 PRO A 104 3.998 14.675 5.822 1.00 0.00 H new ATOM 549 N SER A 105 9.351 15.284 6.887 1.00 0.00 N ATOM 550 CA SER A 105 10.624 14.676 7.256 1.00 0.00 C ATOM 551 C SER A 105 11.405 15.584 8.202 1.00 0.00 C ATOM 552 O SER A 105 11.420 16.804 8.038 1.00 0.00 O ATOM 553 CB SER A 105 11.457 14.387 6.006 1.00 0.00 C ATOM 554 OG SER A 105 11.038 13.186 5.381 1.00 0.00 O ATOM 0 H SER A 105 9.363 16.304 6.858 1.00 0.00 H new ATOM 0 HA SER A 105 10.415 13.738 7.770 1.00 0.00 H new ATOM 0 HB2 SER A 105 11.366 15.217 5.305 1.00 0.00 H new ATOM 0 HB3 SER A 105 12.510 14.312 6.276 1.00 0.00 H new ATOM 0 HG SER A 105 10.140 12.950 5.695 1.00 0.00 H new ATOM 560 N SER A 106 12.053 14.978 9.192 1.00 0.00 N ATOM 561 CA SER A 106 12.833 15.731 10.167 1.00 0.00 C ATOM 562 C SER A 106 14.240 16.004 9.643 1.00 0.00 C ATOM 563 O SER A 106 15.206 15.370 10.066 1.00 0.00 O ATOM 564 CB SER A 106 12.909 14.966 11.490 1.00 0.00 C ATOM 565 OG SER A 106 12.893 13.566 11.272 1.00 0.00 O ATOM 0 H SER A 106 12.053 13.969 9.340 1.00 0.00 H new ATOM 0 HA SER A 106 12.335 16.686 10.335 1.00 0.00 H new ATOM 0 HB2 SER A 106 13.819 15.244 12.022 1.00 0.00 H new ATOM 0 HB3 SER A 106 12.069 15.248 12.125 1.00 0.00 H new ATOM 0 HG SER A 106 13.666 13.311 10.727 1.00 0.00 H new ATOM 571 N GLY A 107 14.346 16.953 8.718 1.00 0.00 N ATOM 572 CA GLY A 107 15.637 17.295 8.151 1.00 0.00 C ATOM 573 C GLY A 107 15.765 18.775 7.849 1.00 0.00 C ATOM 574 O GLY A 107 16.862 19.318 7.971 1.00 0.00 O ATOM 0 H GLY A 107 13.561 17.491 8.351 1.00 0.00 H new ATOM 0 HA2 GLY A 107 16.424 17.000 8.844 1.00 0.00 H new ATOM 0 HA3 GLY A 107 15.790 16.726 7.234 1.00 0.00 H new TER 578 GLY A 107 HETATM 579 ZN ZN A 201 3.885 0.128 2.316 1.00 0.00 ZN