USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 303 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 11 LYS NZ :NH3+ 155:sc= 1.01 (180deg=0) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0.171 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 24:sc= 0.488 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 16:sc= 0.202 USER MOD Single : A 8 THR OG1 : rot 34:sc= 0.747 USER MOD Single : A 13 TYR OH : rot 165:sc= -0.963 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -0.473 X(o=-0.47,f=-0.0068) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.1) USER MOD Single : A 34 SER OG : rot -85:sc= 1.05 USER MOD Single : A 36 THR OG1 : rot 37:sc= 0.554 USER MOD Single : A 40 HIS : no HD1:sc= -0.293 X(o=-0.29,f=-0.72) USER MOD Single : A 41 SER OG : rot 23:sc= 0.651 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -33.792 9.673 4.632 1.00 0.00 N ATOM 2 CA GLY A 1 -32.531 9.486 3.938 1.00 0.00 C ATOM 3 C GLY A 1 -31.960 10.788 3.412 1.00 0.00 C ATOM 4 O GLY A 1 -32.472 11.352 2.445 1.00 0.00 O ATOM 0 H1 GLY A 1 -34.141 8.754 4.972 1.00 0.00 H new ATOM 0 H2 GLY A 1 -33.652 10.311 5.441 1.00 0.00 H new ATOM 0 H3 GLY A 1 -34.489 10.088 3.981 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -31.812 9.025 4.615 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -32.676 8.795 3.108 1.00 0.00 H new ATOM 8 N SER A 2 -30.898 11.267 4.050 1.00 0.00 N ATOM 9 CA SER A 2 -30.260 12.514 3.644 1.00 0.00 C ATOM 10 C SER A 2 -28.856 12.256 3.106 1.00 0.00 C ATOM 11 O SER A 2 -27.974 11.803 3.834 1.00 0.00 O ATOM 12 CB SER A 2 -30.195 13.486 4.824 1.00 0.00 C ATOM 13 OG SER A 2 -29.399 12.963 5.873 1.00 0.00 O ATOM 0 H SER A 2 -30.461 10.811 4.851 1.00 0.00 H new ATOM 0 HA SER A 2 -30.859 12.958 2.849 1.00 0.00 H new ATOM 0 HB2 SER A 2 -29.784 14.439 4.492 1.00 0.00 H new ATOM 0 HB3 SER A 2 -31.202 13.684 5.192 1.00 0.00 H new ATOM 0 HG SER A 2 -28.773 12.302 5.510 1.00 0.00 H new ATOM 19 N SER A 3 -28.658 12.549 1.824 1.00 0.00 N ATOM 20 CA SER A 3 -27.363 12.345 1.185 1.00 0.00 C ATOM 21 C SER A 3 -26.355 13.388 1.658 1.00 0.00 C ATOM 22 O SER A 3 -25.319 13.051 2.230 1.00 0.00 O ATOM 23 CB SER A 3 -27.506 12.410 -0.337 1.00 0.00 C ATOM 24 OG SER A 3 -26.430 11.748 -0.979 1.00 0.00 O ATOM 0 H SER A 3 -29.377 12.928 1.208 1.00 0.00 H new ATOM 0 HA SER A 3 -26.997 11.357 1.466 1.00 0.00 H new ATOM 0 HB2 SER A 3 -28.449 11.953 -0.637 1.00 0.00 H new ATOM 0 HB3 SER A 3 -27.540 13.451 -0.658 1.00 0.00 H new ATOM 0 HG SER A 3 -26.546 11.802 -1.951 1.00 0.00 H new ATOM 30 N GLY A 4 -26.666 14.657 1.413 1.00 0.00 N ATOM 31 CA GLY A 4 -25.778 15.731 1.819 1.00 0.00 C ATOM 32 C GLY A 4 -24.423 15.649 1.144 1.00 0.00 C ATOM 33 O GLY A 4 -23.527 14.950 1.618 1.00 0.00 O ATOM 0 H GLY A 4 -27.517 14.961 0.940 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -26.241 16.689 1.583 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -25.644 15.699 2.900 1.00 0.00 H new ATOM 37 N SER A 5 -24.273 16.363 0.033 1.00 0.00 N ATOM 38 CA SER A 5 -23.019 16.364 -0.711 1.00 0.00 C ATOM 39 C SER A 5 -22.197 17.609 -0.390 1.00 0.00 C ATOM 40 O SER A 5 -22.602 18.730 -0.696 1.00 0.00 O ATOM 41 CB SER A 5 -23.295 16.296 -2.215 1.00 0.00 C ATOM 42 OG SER A 5 -22.129 16.599 -2.961 1.00 0.00 O ATOM 0 H SER A 5 -25.004 16.948 -0.372 1.00 0.00 H new ATOM 0 HA SER A 5 -22.447 15.485 -0.412 1.00 0.00 H new ATOM 0 HB2 SER A 5 -23.650 15.300 -2.478 1.00 0.00 H new ATOM 0 HB3 SER A 5 -24.089 16.996 -2.474 1.00 0.00 H new ATOM 0 HG SER A 5 -22.331 16.547 -3.919 1.00 0.00 H new ATOM 48 N SER A 6 -21.040 17.402 0.231 1.00 0.00 N ATOM 49 CA SER A 6 -20.161 18.506 0.599 1.00 0.00 C ATOM 50 C SER A 6 -18.699 18.076 0.549 1.00 0.00 C ATOM 51 O SER A 6 -18.391 16.907 0.321 1.00 0.00 O ATOM 52 CB SER A 6 -20.507 19.016 1.999 1.00 0.00 C ATOM 53 OG SER A 6 -21.637 19.872 1.965 1.00 0.00 O ATOM 0 H SER A 6 -20.689 16.480 0.490 1.00 0.00 H new ATOM 0 HA SER A 6 -20.309 19.311 -0.120 1.00 0.00 H new ATOM 0 HB2 SER A 6 -20.706 18.171 2.658 1.00 0.00 H new ATOM 0 HB3 SER A 6 -19.654 19.551 2.416 1.00 0.00 H new ATOM 0 HG SER A 6 -22.110 19.755 1.115 1.00 0.00 H new ATOM 59 N GLY A 7 -17.799 19.031 0.764 1.00 0.00 N ATOM 60 CA GLY A 7 -16.379 18.733 0.740 1.00 0.00 C ATOM 61 C GLY A 7 -15.752 19.010 -0.612 1.00 0.00 C ATOM 62 O GLY A 7 -15.868 18.203 -1.536 1.00 0.00 O ATOM 0 H GLY A 7 -18.028 20.006 0.954 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.873 19.328 1.501 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.226 17.686 1.000 1.00 0.00 H new ATOM 66 N THR A 8 -15.087 20.154 -0.732 1.00 0.00 N ATOM 67 CA THR A 8 -14.441 20.537 -1.981 1.00 0.00 C ATOM 68 C THR A 8 -12.923 20.526 -1.842 1.00 0.00 C ATOM 69 O THR A 8 -12.351 21.343 -1.122 1.00 0.00 O ATOM 70 CB THR A 8 -14.893 21.935 -2.442 1.00 0.00 C ATOM 71 OG1 THR A 8 -14.536 22.914 -1.460 1.00 0.00 O ATOM 72 CG2 THR A 8 -16.396 21.968 -2.675 1.00 0.00 C ATOM 0 H THR A 8 -14.981 20.833 0.022 1.00 0.00 H new ATOM 0 HA THR A 8 -14.739 19.802 -2.729 1.00 0.00 H new ATOM 0 HB THR A 8 -14.390 22.164 -3.382 1.00 0.00 H new ATOM 0 HG1 THR A 8 -13.689 22.660 -1.037 1.00 0.00 H new ATOM 0 HG21 THR A 8 -16.692 22.965 -3.000 1.00 0.00 H new ATOM 0 HG22 THR A 8 -16.661 21.242 -3.444 1.00 0.00 H new ATOM 0 HG23 THR A 8 -16.913 21.720 -1.748 1.00 0.00 H new ATOM 80 N GLY A 9 -12.276 19.595 -2.536 1.00 0.00 N ATOM 81 CA GLY A 9 -10.830 19.496 -2.476 1.00 0.00 C ATOM 82 C GLY A 9 -10.360 18.130 -2.018 1.00 0.00 C ATOM 83 O GLY A 9 -10.925 17.553 -1.089 1.00 0.00 O ATOM 0 H GLY A 9 -12.728 18.907 -3.139 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.413 19.709 -3.461 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.445 20.256 -1.796 1.00 0.00 H new ATOM 87 N GLU A 10 -9.325 17.612 -2.671 1.00 0.00 N ATOM 88 CA GLU A 10 -8.782 16.303 -2.325 1.00 0.00 C ATOM 89 C GLU A 10 -7.268 16.372 -2.144 1.00 0.00 C ATOM 90 O GLU A 10 -6.627 17.342 -2.549 1.00 0.00 O ATOM 91 CB GLU A 10 -9.131 15.280 -3.407 1.00 0.00 C ATOM 92 CG GLU A 10 -8.418 15.523 -4.727 1.00 0.00 C ATOM 93 CD GLU A 10 -8.862 14.564 -5.815 1.00 0.00 C ATOM 94 OE1 GLU A 10 -10.050 14.607 -6.197 1.00 0.00 O ATOM 95 OE2 GLU A 10 -8.019 13.770 -6.284 1.00 0.00 O ATOM 0 H GLU A 10 -8.846 18.078 -3.442 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.229 15.990 -1.381 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.880 14.282 -3.046 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.208 15.296 -3.577 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.603 16.547 -5.053 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.343 15.425 -4.578 1.00 0.00 H new ATOM 102 N LYS A 11 -6.704 15.337 -1.531 1.00 0.00 N ATOM 103 CA LYS A 11 -5.266 15.278 -1.295 1.00 0.00 C ATOM 104 C LYS A 11 -4.515 14.981 -2.589 1.00 0.00 C ATOM 105 O LYS A 11 -4.995 14.258 -3.462 1.00 0.00 O ATOM 106 CB LYS A 11 -4.944 14.209 -0.248 1.00 0.00 C ATOM 107 CG LYS A 11 -5.852 14.256 0.968 1.00 0.00 C ATOM 108 CD LYS A 11 -5.305 15.185 2.038 1.00 0.00 C ATOM 109 CE LYS A 11 -4.391 14.446 3.004 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.256 15.165 4.300 1.00 0.00 N ATOM 0 H LYS A 11 -7.221 14.527 -1.188 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.943 16.250 -0.923 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.021 13.225 -0.710 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.910 14.329 0.076 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.845 14.590 0.668 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.963 13.253 1.379 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.756 16.000 1.567 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.132 15.634 2.589 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.785 13.446 3.183 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.407 14.325 2.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.007 14.487 5.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.509 15.884 4.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.157 15.627 4.536 1.00 0.00 H new ATOM 124 N PRO A 12 -3.306 15.549 -2.716 1.00 0.00 N ATOM 125 CA PRO A 12 -2.462 15.357 -3.899 1.00 0.00 C ATOM 126 C PRO A 12 -1.913 13.937 -3.996 1.00 0.00 C ATOM 127 O PRO A 12 -1.267 13.577 -4.980 1.00 0.00 O ATOM 128 CB PRO A 12 -1.323 16.357 -3.688 1.00 0.00 C ATOM 129 CG PRO A 12 -1.258 16.551 -2.213 1.00 0.00 C ATOM 130 CD PRO A 12 -2.671 16.422 -1.715 1.00 0.00 C ATOM 0 HA PRO A 12 -3.017 15.511 -4.825 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.381 15.972 -4.079 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.521 17.297 -4.203 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.611 15.806 -1.750 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.845 17.529 -1.966 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.707 15.983 -0.718 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.166 17.391 -1.655 1.00 0.00 H new ATOM 138 N TYR A 13 -2.175 13.136 -2.969 1.00 0.00 N ATOM 139 CA TYR A 13 -1.705 11.756 -2.937 1.00 0.00 C ATOM 140 C TYR A 13 -2.726 10.849 -2.258 1.00 0.00 C ATOM 141 O TYR A 13 -3.486 11.286 -1.394 1.00 0.00 O ATOM 142 CB TYR A 13 -0.363 11.669 -2.209 1.00 0.00 C ATOM 143 CG TYR A 13 0.668 12.649 -2.719 1.00 0.00 C ATOM 144 CD1 TYR A 13 1.369 12.402 -3.893 1.00 0.00 C ATOM 145 CD2 TYR A 13 0.943 13.822 -2.027 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.313 13.295 -4.364 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.884 14.721 -2.490 1.00 0.00 C ATOM 148 CZ TYR A 13 2.566 14.453 -3.659 1.00 0.00 C ATOM 149 OH TYR A 13 3.505 15.346 -4.123 1.00 0.00 O ATOM 0 H TYR A 13 -2.710 13.419 -2.148 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.574 11.419 -3.965 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.524 11.845 -1.145 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.030 10.657 -2.309 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.173 11.496 -4.447 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.412 14.035 -1.111 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.849 13.087 -5.278 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.085 15.629 -1.940 1.00 0.00 H new ATOM 0 HH TYR A 13 3.398 16.203 -3.660 1.00 0.00 H new ATOM 159 N LYS A 14 -2.736 9.580 -2.654 1.00 0.00 N ATOM 160 CA LYS A 14 -3.661 8.608 -2.084 1.00 0.00 C ATOM 161 C LYS A 14 -3.380 7.209 -2.622 1.00 0.00 C ATOM 162 O LYS A 14 -2.910 7.049 -3.749 1.00 0.00 O ATOM 163 CB LYS A 14 -5.106 9.004 -2.394 1.00 0.00 C ATOM 164 CG LYS A 14 -6.138 8.101 -1.741 1.00 0.00 C ATOM 165 CD LYS A 14 -7.409 8.017 -2.569 1.00 0.00 C ATOM 166 CE LYS A 14 -8.405 9.096 -2.175 1.00 0.00 C ATOM 167 NZ LYS A 14 -9.249 8.678 -1.022 1.00 0.00 N ATOM 0 H LYS A 14 -2.113 9.201 -3.368 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.518 8.599 -1.004 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.272 10.029 -2.063 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.254 8.989 -3.474 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.720 7.103 -1.612 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.375 8.478 -0.746 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.163 8.117 -3.626 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.865 7.035 -2.439 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.868 10.010 -1.920 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.044 9.329 -3.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.915 9.441 -0.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.781 7.820 -1.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.642 8.480 -0.201 1.00 0.00 H new ATOM 181 N CYS A 15 -3.672 6.198 -1.811 1.00 0.00 N ATOM 182 CA CYS A 15 -3.452 4.812 -2.206 1.00 0.00 C ATOM 183 C CYS A 15 -4.691 4.236 -2.884 1.00 0.00 C ATOM 184 O CYS A 15 -5.800 4.742 -2.708 1.00 0.00 O ATOM 185 CB CYS A 15 -3.083 3.964 -0.987 1.00 0.00 C ATOM 186 SG CYS A 15 -3.395 2.182 -1.198 1.00 0.00 S ATOM 0 H CYS A 15 -4.062 6.313 -0.875 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.627 4.790 -2.918 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.027 4.113 -0.761 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.647 4.321 -0.125 1.00 0.00 H new ATOM 191 N SER A 16 -4.496 3.174 -3.659 1.00 0.00 N ATOM 192 CA SER A 16 -5.597 2.530 -4.366 1.00 0.00 C ATOM 193 C SER A 16 -5.974 1.210 -3.699 1.00 0.00 C ATOM 194 O SER A 16 -7.147 0.839 -3.650 1.00 0.00 O ATOM 195 CB SER A 16 -5.219 2.286 -5.828 1.00 0.00 C ATOM 196 OG SER A 16 -5.245 3.494 -6.570 1.00 0.00 O ATOM 0 H SER A 16 -3.585 2.741 -3.813 1.00 0.00 H new ATOM 0 HA SER A 16 -6.459 3.196 -4.327 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.224 1.844 -5.881 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.910 1.569 -6.271 1.00 0.00 H new ATOM 0 HG SER A 16 -4.998 3.312 -7.501 1.00 0.00 H new ATOM 202 N ASP A 17 -4.970 0.506 -3.187 1.00 0.00 N ATOM 203 CA ASP A 17 -5.194 -0.772 -2.522 1.00 0.00 C ATOM 204 C ASP A 17 -6.384 -0.688 -1.571 1.00 0.00 C ATOM 205 O ASP A 17 -7.349 -1.442 -1.699 1.00 0.00 O ATOM 206 CB ASP A 17 -3.942 -1.199 -1.756 1.00 0.00 C ATOM 207 CG ASP A 17 -4.150 -2.481 -0.975 1.00 0.00 C ATOM 208 OD1 ASP A 17 -4.721 -2.415 0.134 1.00 0.00 O ATOM 209 OD2 ASP A 17 -3.742 -3.551 -1.472 1.00 0.00 O ATOM 0 H ASP A 17 -3.994 0.799 -3.220 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.414 -1.518 -3.286 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.119 -1.334 -2.458 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.650 -0.403 -1.071 1.00 0.00 H new ATOM 214 N CYS A 18 -6.308 0.233 -0.616 1.00 0.00 N ATOM 215 CA CYS A 18 -7.376 0.415 0.359 1.00 0.00 C ATOM 216 C CYS A 18 -8.117 1.727 0.116 1.00 0.00 C ATOM 217 O CYS A 18 -9.345 1.775 0.156 1.00 0.00 O ATOM 218 CB CYS A 18 -6.809 0.392 1.779 1.00 0.00 C ATOM 219 SG CYS A 18 -5.520 1.643 2.085 1.00 0.00 S ATOM 0 H CYS A 18 -5.517 0.865 -0.497 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.082 -0.407 0.244 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.624 0.545 2.487 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.395 -0.597 1.978 1.00 0.00 H new ATOM 224 N GLY A 19 -7.358 2.790 -0.137 1.00 0.00 N ATOM 225 CA GLY A 19 -7.959 4.088 -0.383 1.00 0.00 C ATOM 226 C GLY A 19 -7.597 5.105 0.682 1.00 0.00 C ATOM 227 O GLY A 19 -8.470 5.781 1.227 1.00 0.00 O ATOM 0 H GLY A 19 -6.339 2.775 -0.176 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.636 4.456 -1.357 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.043 3.981 -0.426 1.00 0.00 H new ATOM 231 N LYS A 20 -6.307 5.213 0.980 1.00 0.00 N ATOM 232 CA LYS A 20 -5.831 6.155 1.986 1.00 0.00 C ATOM 233 C LYS A 20 -5.226 7.392 1.331 1.00 0.00 C ATOM 234 O LYS A 20 -4.223 7.303 0.623 1.00 0.00 O ATOM 235 CB LYS A 20 -4.793 5.485 2.890 1.00 0.00 C ATOM 236 CG LYS A 20 -4.693 6.113 4.270 1.00 0.00 C ATOM 237 CD LYS A 20 -4.050 5.165 5.268 1.00 0.00 C ATOM 238 CE LYS A 20 -5.023 4.084 5.716 1.00 0.00 C ATOM 239 NZ LYS A 20 -4.683 3.557 7.067 1.00 0.00 N ATOM 0 H LYS A 20 -5.572 4.660 0.539 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.684 6.466 2.589 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.044 4.430 2.997 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.817 5.533 2.407 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.109 7.032 4.211 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.688 6.389 4.618 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.172 4.702 4.818 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.705 5.727 6.135 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.035 4.489 5.728 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.015 3.267 4.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.369 2.823 7.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.727 3.148 7.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.715 4.332 7.760 1.00 0.00 H new ATOM 253 N ALA A 21 -5.841 8.545 1.572 1.00 0.00 N ATOM 254 CA ALA A 21 -5.361 9.800 1.008 1.00 0.00 C ATOM 255 C ALA A 21 -4.318 10.446 1.915 1.00 0.00 C ATOM 256 O ALA A 21 -4.479 10.483 3.135 1.00 0.00 O ATOM 257 CB ALA A 21 -6.524 10.754 0.776 1.00 0.00 C ATOM 0 H ALA A 21 -6.673 8.636 2.155 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.888 9.582 0.051 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.151 11.687 0.354 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.233 10.301 0.083 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.022 10.958 1.724 1.00 0.00 H new ATOM 263 N PHE A 22 -3.249 10.953 1.311 1.00 0.00 N ATOM 264 CA PHE A 22 -2.178 11.596 2.064 1.00 0.00 C ATOM 265 C PHE A 22 -1.820 12.948 1.453 1.00 0.00 C ATOM 266 O PHE A 22 -2.058 13.191 0.270 1.00 0.00 O ATOM 267 CB PHE A 22 -0.941 10.697 2.102 1.00 0.00 C ATOM 268 CG PHE A 22 -1.249 9.267 2.446 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.408 8.877 3.766 1.00 0.00 C ATOM 270 CD2 PHE A 22 -1.382 8.314 1.449 1.00 0.00 C ATOM 271 CE1 PHE A 22 -1.691 7.562 4.085 1.00 0.00 C ATOM 272 CE2 PHE A 22 -1.665 6.998 1.762 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.821 6.622 3.082 1.00 0.00 C ATOM 0 H PHE A 22 -3.101 10.931 0.302 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.531 11.759 3.082 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.447 10.730 1.131 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.235 11.094 2.832 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.310 9.608 4.554 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.263 8.603 0.415 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.810 7.270 5.118 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.764 6.264 0.976 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.044 5.595 3.329 1.00 0.00 H new ATOM 283 N THR A 23 -1.245 13.826 2.270 1.00 0.00 N ATOM 284 CA THR A 23 -0.855 15.153 1.813 1.00 0.00 C ATOM 285 C THR A 23 0.579 15.157 1.294 1.00 0.00 C ATOM 286 O THR A 23 0.878 15.777 0.274 1.00 0.00 O ATOM 287 CB THR A 23 -0.984 16.196 2.939 1.00 0.00 C ATOM 288 OG1 THR A 23 -2.364 16.496 3.173 1.00 0.00 O ATOM 289 CG2 THR A 23 -0.235 17.471 2.584 1.00 0.00 C ATOM 0 H THR A 23 -1.039 13.641 3.252 1.00 0.00 H new ATOM 0 HA THR A 23 -1.533 15.419 1.002 1.00 0.00 H new ATOM 0 HB THR A 23 -0.546 15.777 3.845 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.437 17.159 3.891 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.341 18.193 3.394 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.821 17.244 2.436 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.648 17.892 1.667 1.00 0.00 H new ATOM 297 N ARG A 24 1.461 14.460 2.003 1.00 0.00 N ATOM 298 CA ARG A 24 2.864 14.383 1.614 1.00 0.00 C ATOM 299 C ARG A 24 3.106 13.199 0.682 1.00 0.00 C ATOM 300 O ARG A 24 2.201 12.408 0.418 1.00 0.00 O ATOM 301 CB ARG A 24 3.753 14.262 2.853 1.00 0.00 C ATOM 302 CG ARG A 24 3.588 15.409 3.836 1.00 0.00 C ATOM 303 CD ARG A 24 4.458 15.216 5.068 1.00 0.00 C ATOM 304 NE ARG A 24 3.926 14.188 5.959 1.00 0.00 N ATOM 305 CZ ARG A 24 2.996 14.422 6.878 1.00 0.00 C ATOM 306 NH1 ARG A 24 2.497 15.641 7.025 1.00 0.00 N ATOM 307 NH2 ARG A 24 2.562 13.435 7.651 1.00 0.00 N ATOM 0 H ARG A 24 1.229 13.941 2.850 1.00 0.00 H new ATOM 0 HA ARG A 24 3.118 15.299 1.082 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.528 13.324 3.361 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.795 14.212 2.538 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.849 16.348 3.348 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.543 15.485 4.136 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.467 14.942 4.760 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.535 16.159 5.608 1.00 0.00 H new ATOM 0 HE ARG A 24 4.288 13.239 5.871 1.00 0.00 H new ATOM 0 HH11 ARG A 24 2.827 16.402 6.432 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.783 15.818 7.731 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.943 12.495 7.540 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.848 13.616 8.356 1.00 0.00 H new ATOM 321 N LYS A 25 4.334 13.084 0.187 1.00 0.00 N ATOM 322 CA LYS A 25 4.697 11.997 -0.715 1.00 0.00 C ATOM 323 C LYS A 25 5.029 10.730 0.067 1.00 0.00 C ATOM 324 O LYS A 25 4.577 9.639 -0.280 1.00 0.00 O ATOM 325 CB LYS A 25 5.892 12.403 -1.581 1.00 0.00 C ATOM 326 CG LYS A 25 5.622 13.610 -2.462 1.00 0.00 C ATOM 327 CD LYS A 25 5.681 14.904 -1.669 1.00 0.00 C ATOM 328 CE LYS A 25 6.005 16.092 -2.563 1.00 0.00 C ATOM 329 NZ LYS A 25 7.473 16.325 -2.664 1.00 0.00 N ATOM 0 H LYS A 25 5.095 13.731 0.395 1.00 0.00 H new ATOM 0 HA LYS A 25 3.842 11.792 -1.360 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.742 12.619 -0.934 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.177 11.560 -2.211 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.354 13.643 -3.269 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.640 13.511 -2.926 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.725 15.071 -1.172 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.436 14.819 -0.887 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.595 15.920 -3.558 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.521 16.986 -2.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.653 17.142 -3.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.860 16.514 -1.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.932 15.482 -3.064 1.00 0.00 H new ATOM 343 N SER A 26 5.820 10.883 1.124 1.00 0.00 N ATOM 344 CA SER A 26 6.215 9.750 1.953 1.00 0.00 C ATOM 345 C SER A 26 4.989 9.045 2.528 1.00 0.00 C ATOM 346 O SER A 26 4.851 7.828 2.417 1.00 0.00 O ATOM 347 CB SER A 26 7.128 10.216 3.089 1.00 0.00 C ATOM 348 OG SER A 26 8.485 10.226 2.680 1.00 0.00 O ATOM 0 H SER A 26 6.200 11.780 1.427 1.00 0.00 H new ATOM 0 HA SER A 26 6.759 9.044 1.326 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.834 11.215 3.410 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.009 9.557 3.949 1.00 0.00 H new ATOM 0 HG SER A 26 9.048 10.529 3.423 1.00 0.00 H new ATOM 354 N GLY A 27 4.102 9.821 3.144 1.00 0.00 N ATOM 355 CA GLY A 27 2.900 9.255 3.727 1.00 0.00 C ATOM 356 C GLY A 27 2.344 8.106 2.909 1.00 0.00 C ATOM 357 O GLY A 27 1.934 7.083 3.460 1.00 0.00 O ATOM 0 H GLY A 27 4.195 10.831 3.249 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.119 8.906 4.736 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.142 10.033 3.816 1.00 0.00 H new ATOM 361 N LEU A 28 2.329 8.273 1.592 1.00 0.00 N ATOM 362 CA LEU A 28 1.817 7.242 0.695 1.00 0.00 C ATOM 363 C LEU A 28 2.855 6.146 0.478 1.00 0.00 C ATOM 364 O LEU A 28 2.543 4.957 0.548 1.00 0.00 O ATOM 365 CB LEU A 28 1.419 7.857 -0.647 1.00 0.00 C ATOM 366 CG LEU A 28 1.158 6.871 -1.786 1.00 0.00 C ATOM 367 CD1 LEU A 28 -0.112 6.076 -1.523 1.00 0.00 C ATOM 368 CD2 LEU A 28 1.063 7.605 -3.116 1.00 0.00 C ATOM 0 H LEU A 28 2.665 9.113 1.121 1.00 0.00 H new ATOM 0 HA LEU A 28 0.936 6.797 1.158 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.520 8.455 -0.498 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.208 8.541 -0.959 1.00 0.00 H new ATOM 0 HG LEU A 28 1.995 6.175 -1.837 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.282 5.379 -2.344 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.007 5.520 -0.591 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.959 6.758 -1.445 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.877 6.887 -3.915 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.245 8.325 -3.077 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.999 8.129 -3.310 1.00 0.00 H new ATOM 380 N HIS A 29 4.093 6.554 0.215 1.00 0.00 N ATOM 381 CA HIS A 29 5.179 5.606 -0.011 1.00 0.00 C ATOM 382 C HIS A 29 5.273 4.605 1.137 1.00 0.00 C ATOM 383 O HIS A 29 5.280 3.394 0.917 1.00 0.00 O ATOM 384 CB HIS A 29 6.507 6.348 -0.167 1.00 0.00 C ATOM 385 CG HIS A 29 6.594 7.164 -1.420 1.00 0.00 C ATOM 386 ND1 HIS A 29 7.791 7.528 -1.999 1.00 0.00 N ATOM 387 CD2 HIS A 29 5.623 7.685 -2.206 1.00 0.00 C ATOM 388 CE1 HIS A 29 7.553 8.240 -3.086 1.00 0.00 C ATOM 389 NE2 HIS A 29 6.245 8.349 -3.235 1.00 0.00 N ATOM 0 H HIS A 29 4.369 7.534 0.153 1.00 0.00 H new ATOM 0 HA HIS A 29 4.967 5.059 -0.930 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.652 7.002 0.693 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.322 5.624 -0.158 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.558 7.595 -2.053 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.301 8.661 -3.741 1.00 0.00 H new ATOM 0 HE2 HIS A 29 5.774 8.845 -3.991 1.00 0.00 H new ATOM 397 N ILE A 30 5.347 5.120 2.360 1.00 0.00 N ATOM 398 CA ILE A 30 5.441 4.271 3.541 1.00 0.00 C ATOM 399 C ILE A 30 4.182 3.427 3.713 1.00 0.00 C ATOM 400 O ILE A 30 4.256 2.238 4.023 1.00 0.00 O ATOM 401 CB ILE A 30 5.665 5.104 4.817 1.00 0.00 C ATOM 402 CG1 ILE A 30 6.952 5.923 4.697 1.00 0.00 C ATOM 403 CG2 ILE A 30 5.719 4.198 6.038 1.00 0.00 C ATOM 404 CD1 ILE A 30 7.078 7.005 5.746 1.00 0.00 C ATOM 0 H ILE A 30 5.344 6.120 2.559 1.00 0.00 H new ATOM 0 HA ILE A 30 6.298 3.615 3.390 1.00 0.00 H new ATOM 0 HB ILE A 30 4.828 5.792 4.936 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.808 5.253 4.773 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.992 6.380 3.708 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.878 4.801 6.932 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.779 3.654 6.129 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.539 3.489 5.929 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.013 7.545 5.601 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.241 7.698 5.657 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.070 6.553 6.738 1.00 0.00 H new ATOM 416 N HIS A 31 3.026 4.051 3.508 1.00 0.00 N ATOM 417 CA HIS A 31 1.749 3.357 3.638 1.00 0.00 C ATOM 418 C HIS A 31 1.666 2.186 2.663 1.00 0.00 C ATOM 419 O HIS A 31 1.127 1.130 2.993 1.00 0.00 O ATOM 420 CB HIS A 31 0.591 4.324 3.391 1.00 0.00 C ATOM 421 CG HIS A 31 -0.677 3.646 2.975 1.00 0.00 C ATOM 422 ND1 HIS A 31 -1.553 3.071 3.872 1.00 0.00 N ATOM 423 CD2 HIS A 31 -1.218 3.454 1.749 1.00 0.00 C ATOM 424 CE1 HIS A 31 -2.575 2.553 3.216 1.00 0.00 C ATOM 425 NE2 HIS A 31 -2.397 2.773 1.926 1.00 0.00 N ATOM 0 H HIS A 31 2.947 5.035 3.251 1.00 0.00 H new ATOM 0 HA HIS A 31 1.677 2.968 4.654 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.406 4.896 4.300 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.882 5.037 2.620 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.430 3.049 4.884 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.800 3.777 0.807 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.414 2.037 3.659 1.00 0.00 H new ATOM 433 N GLN A 32 2.203 2.382 1.463 1.00 0.00 N ATOM 434 CA GLN A 32 2.187 1.342 0.441 1.00 0.00 C ATOM 435 C GLN A 32 3.097 0.182 0.831 1.00 0.00 C ATOM 436 O GLN A 32 2.778 -0.980 0.582 1.00 0.00 O ATOM 437 CB GLN A 32 2.622 1.917 -0.908 1.00 0.00 C ATOM 438 CG GLN A 32 1.491 2.571 -1.684 1.00 0.00 C ATOM 439 CD GLN A 32 1.793 2.694 -3.164 1.00 0.00 C ATOM 440 OE1 GLN A 32 2.520 3.593 -3.589 1.00 0.00 O ATOM 441 NE2 GLN A 32 1.236 1.789 -3.960 1.00 0.00 N ATOM 0 H GLN A 32 2.654 3.250 1.175 1.00 0.00 H new ATOM 0 HA GLN A 32 1.167 0.966 0.356 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.410 2.651 -0.743 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.052 1.118 -1.512 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.580 1.988 -1.550 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.299 3.562 -1.273 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.640 1.061 -3.566 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.404 1.822 -4.966 1.00 0.00 H new ATOM 450 N GLN A 33 4.232 0.506 1.442 1.00 0.00 N ATOM 451 CA GLN A 33 5.189 -0.510 1.865 1.00 0.00 C ATOM 452 C GLN A 33 4.798 -1.097 3.216 1.00 0.00 C ATOM 453 O GLN A 33 5.656 -1.396 4.046 1.00 0.00 O ATOM 454 CB GLN A 33 6.596 0.086 1.942 1.00 0.00 C ATOM 455 CG GLN A 33 7.152 0.510 0.592 1.00 0.00 C ATOM 456 CD GLN A 33 7.344 -0.659 -0.353 1.00 0.00 C ATOM 457 OE1 GLN A 33 8.337 -1.383 -0.270 1.00 0.00 O ATOM 458 NE2 GLN A 33 6.393 -0.850 -1.260 1.00 0.00 N ATOM 0 H GLN A 33 4.511 1.464 1.655 1.00 0.00 H new ATOM 0 HA GLN A 33 5.181 -1.311 1.126 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.580 0.950 2.606 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.268 -0.647 2.388 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.476 1.234 0.136 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.107 1.014 0.739 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.587 -0.226 -1.293 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.469 -1.621 -1.924 1.00 0.00 H new ATOM 467 N SER A 34 3.496 -1.261 3.431 1.00 0.00 N ATOM 468 CA SER A 34 2.990 -1.809 4.684 1.00 0.00 C ATOM 469 C SER A 34 1.991 -2.932 4.422 1.00 0.00 C ATOM 470 O SER A 34 2.029 -3.976 5.072 1.00 0.00 O ATOM 471 CB SER A 34 2.331 -0.708 5.517 1.00 0.00 C ATOM 472 OG SER A 34 0.969 -0.546 5.162 1.00 0.00 O ATOM 0 H SER A 34 2.772 -1.022 2.753 1.00 0.00 H new ATOM 0 HA SER A 34 3.833 -2.219 5.239 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.407 -0.954 6.576 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.863 0.232 5.369 1.00 0.00 H new ATOM 0 HG SER A 34 0.901 0.059 4.394 1.00 0.00 H new ATOM 478 N HIS A 35 1.098 -2.708 3.463 1.00 0.00 N ATOM 479 CA HIS A 35 0.088 -3.701 3.113 1.00 0.00 C ATOM 480 C HIS A 35 0.689 -5.103 3.090 1.00 0.00 C ATOM 481 O HIS A 35 0.023 -6.081 3.432 1.00 0.00 O ATOM 482 CB HIS A 35 -0.528 -3.375 1.752 1.00 0.00 C ATOM 483 CG HIS A 35 -1.412 -2.166 1.769 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.360 -1.940 2.745 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.488 -1.113 0.922 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.981 -0.801 2.497 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.471 -0.279 1.396 1.00 0.00 N ATOM 0 H HIS A 35 1.053 -1.849 2.915 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.693 -3.672 3.873 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.272 -3.220 1.028 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.106 -4.233 1.409 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.552 -2.556 3.535 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.887 -0.958 0.038 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.772 -0.370 3.093 1.00 0.00 H new ATOM 495 N THR A 36 1.952 -5.194 2.685 1.00 0.00 N ATOM 496 CA THR A 36 2.642 -6.475 2.616 1.00 0.00 C ATOM 497 C THR A 36 2.354 -7.322 3.850 1.00 0.00 C ATOM 498 O THR A 36 2.851 -7.038 4.940 1.00 0.00 O ATOM 499 CB THR A 36 4.164 -6.287 2.480 1.00 0.00 C ATOM 500 OG1 THR A 36 4.654 -5.466 3.546 1.00 0.00 O ATOM 501 CG2 THR A 36 4.514 -5.652 1.142 1.00 0.00 C ATOM 0 H THR A 36 2.518 -4.395 2.400 1.00 0.00 H new ATOM 0 HA THR A 36 2.267 -6.988 1.731 1.00 0.00 H new ATOM 0 HB THR A 36 4.635 -7.269 2.532 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.165 -5.673 4.370 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.595 -5.529 1.069 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.166 -6.294 0.333 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.032 -4.677 1.065 1.00 0.00 H new ATOM 509 N GLY A 37 1.549 -8.365 3.673 1.00 0.00 N ATOM 510 CA GLY A 37 1.210 -9.238 4.782 1.00 0.00 C ATOM 511 C GLY A 37 0.809 -10.627 4.325 1.00 0.00 C ATOM 512 O GLY A 37 1.548 -11.590 4.525 1.00 0.00 O ATOM 0 H GLY A 37 1.125 -8.621 2.781 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.064 -9.313 5.456 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.392 -8.796 5.352 1.00 0.00 H new ATOM 516 N GLU A 38 -0.366 -10.730 3.711 1.00 0.00 N ATOM 517 CA GLU A 38 -0.864 -12.012 3.228 1.00 0.00 C ATOM 518 C GLU A 38 0.026 -12.557 2.115 1.00 0.00 C ATOM 519 O GLU A 38 0.587 -11.797 1.326 1.00 0.00 O ATOM 520 CB GLU A 38 -2.301 -11.868 2.722 1.00 0.00 C ATOM 521 CG GLU A 38 -2.877 -13.153 2.151 1.00 0.00 C ATOM 522 CD GLU A 38 -3.424 -14.074 3.224 1.00 0.00 C ATOM 523 OE1 GLU A 38 -4.470 -13.738 3.817 1.00 0.00 O ATOM 524 OE2 GLU A 38 -2.805 -15.130 3.472 1.00 0.00 O ATOM 0 H GLU A 38 -0.990 -9.942 3.537 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.848 -12.716 4.060 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -2.934 -11.529 3.542 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.331 -11.094 1.955 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.672 -12.909 1.447 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.103 -13.675 1.589 1.00 0.00 H new ATOM 531 N ARG A 39 0.151 -13.879 2.059 1.00 0.00 N ATOM 532 CA ARG A 39 0.974 -14.527 1.045 1.00 0.00 C ATOM 533 C ARG A 39 0.488 -14.173 -0.357 1.00 0.00 C ATOM 534 O ARG A 39 -0.690 -13.878 -0.561 1.00 0.00 O ATOM 535 CB ARG A 39 0.956 -16.045 1.235 1.00 0.00 C ATOM 536 CG ARG A 39 1.756 -16.518 2.437 1.00 0.00 C ATOM 537 CD ARG A 39 3.248 -16.308 2.230 1.00 0.00 C ATOM 538 NE ARG A 39 3.765 -17.109 1.124 1.00 0.00 N ATOM 539 CZ ARG A 39 4.861 -16.797 0.440 1.00 0.00 C ATOM 540 NH1 ARG A 39 5.551 -15.708 0.748 1.00 0.00 N ATOM 541 NH2 ARG A 39 5.268 -17.576 -0.554 1.00 0.00 N ATOM 0 H ARG A 39 -0.307 -14.522 2.704 1.00 0.00 H new ATOM 0 HA ARG A 39 1.996 -14.166 1.158 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.077 -16.377 1.343 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.351 -16.520 0.337 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.431 -15.979 3.327 1.00 0.00 H new ATOM 0 HG3 ARG A 39 1.557 -17.575 2.615 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.442 -15.253 2.035 1.00 0.00 H new ATOM 0 HD3 ARG A 39 3.781 -16.567 3.145 1.00 0.00 H new ATOM 0 HE ARG A 39 3.257 -17.954 0.862 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.241 -15.107 1.512 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.392 -15.471 0.221 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.740 -18.415 -0.794 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.109 -17.336 -1.079 1.00 0.00 H new ATOM 555 N HIS A 40 1.403 -14.205 -1.321 1.00 0.00 N ATOM 556 CA HIS A 40 1.067 -13.888 -2.705 1.00 0.00 C ATOM 557 C HIS A 40 0.830 -12.391 -2.877 1.00 0.00 C ATOM 558 O HIS A 40 -0.104 -11.975 -3.563 1.00 0.00 O ATOM 559 CB HIS A 40 -0.175 -14.666 -3.142 1.00 0.00 C ATOM 560 CG HIS A 40 -0.206 -14.971 -4.608 1.00 0.00 C ATOM 561 ND1 HIS A 40 0.921 -14.957 -5.403 1.00 0.00 N ATOM 562 CD2 HIS A 40 -1.235 -15.302 -5.422 1.00 0.00 C ATOM 563 CE1 HIS A 40 0.585 -15.264 -6.643 1.00 0.00 C ATOM 564 NE2 HIS A 40 -0.718 -15.478 -6.681 1.00 0.00 N ATOM 0 H HIS A 40 2.382 -14.447 -1.169 1.00 0.00 H new ATOM 0 HA HIS A 40 1.909 -14.180 -3.333 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -0.223 -15.601 -2.584 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -1.064 -14.092 -2.880 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -2.271 -15.408 -5.134 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.261 -15.329 -7.483 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -1.253 -15.733 -7.511 1.00 0.00 H new ATOM 572 N SER A 41 1.680 -11.586 -2.249 1.00 0.00 N ATOM 573 CA SER A 41 1.561 -10.135 -2.328 1.00 0.00 C ATOM 574 C SER A 41 2.020 -9.626 -3.691 1.00 0.00 C ATOM 575 O SER A 41 3.168 -9.827 -4.087 1.00 0.00 O ATOM 576 CB SER A 41 2.382 -9.472 -1.221 1.00 0.00 C ATOM 577 OG SER A 41 3.769 -9.689 -1.415 1.00 0.00 O ATOM 0 H SER A 41 2.460 -11.914 -1.679 1.00 0.00 H new ATOM 0 HA SER A 41 0.511 -9.874 -2.196 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.177 -8.402 -1.203 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.080 -9.870 -0.252 1.00 0.00 H new ATOM 0 HG SER A 41 3.941 -9.877 -2.361 1.00 0.00 H new ATOM 583 N GLY A 42 1.114 -8.965 -4.406 1.00 0.00 N ATOM 584 CA GLY A 42 1.444 -8.438 -5.717 1.00 0.00 C ATOM 585 C GLY A 42 0.777 -9.210 -6.838 1.00 0.00 C ATOM 586 O GLY A 42 1.432 -9.892 -7.626 1.00 0.00 O ATOM 0 H GLY A 42 0.158 -8.785 -4.100 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.142 -7.392 -5.771 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.525 -8.465 -5.854 1.00 0.00 H new ATOM 590 N PRO A 43 -0.558 -9.109 -6.918 1.00 0.00 N ATOM 591 CA PRO A 43 -1.344 -9.798 -7.946 1.00 0.00 C ATOM 592 C PRO A 43 -1.118 -9.215 -9.336 1.00 0.00 C ATOM 593 O PRO A 43 -1.213 -9.921 -10.340 1.00 0.00 O ATOM 594 CB PRO A 43 -2.790 -9.571 -7.499 1.00 0.00 C ATOM 595 CG PRO A 43 -2.745 -8.320 -6.691 1.00 0.00 C ATOM 596 CD PRO A 43 -1.404 -8.314 -6.011 1.00 0.00 C ATOM 0 HA PRO A 43 -1.070 -10.850 -8.031 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -3.457 -9.466 -8.355 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -3.158 -10.410 -6.909 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.865 -7.441 -7.325 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.553 -8.298 -5.960 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.020 -7.301 -5.888 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.455 -8.758 -5.017 1.00 0.00 H new ATOM 604 N SER A 44 -0.819 -7.920 -9.388 1.00 0.00 N ATOM 605 CA SER A 44 -0.583 -7.241 -10.657 1.00 0.00 C ATOM 606 C SER A 44 0.721 -6.451 -10.615 1.00 0.00 C ATOM 607 O SER A 44 0.883 -5.541 -9.802 1.00 0.00 O ATOM 608 CB SER A 44 -1.749 -6.306 -10.983 1.00 0.00 C ATOM 609 OG SER A 44 -2.906 -7.040 -11.343 1.00 0.00 O ATOM 0 H SER A 44 -0.735 -7.321 -8.567 1.00 0.00 H new ATOM 0 HA SER A 44 -0.504 -7.998 -11.438 1.00 0.00 H new ATOM 0 HB2 SER A 44 -1.967 -5.677 -10.120 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.468 -5.640 -11.799 1.00 0.00 H new ATOM 0 HG SER A 44 -3.637 -6.420 -11.545 1.00 0.00 H new ATOM 615 N SER A 45 1.649 -6.805 -11.499 1.00 0.00 N ATOM 616 CA SER A 45 2.941 -6.133 -11.561 1.00 0.00 C ATOM 617 C SER A 45 3.287 -5.754 -12.998 1.00 0.00 C ATOM 618 O SER A 45 3.604 -6.613 -13.820 1.00 0.00 O ATOM 619 CB SER A 45 4.036 -7.031 -10.981 1.00 0.00 C ATOM 620 OG SER A 45 5.247 -6.315 -10.815 1.00 0.00 O ATOM 0 H SER A 45 1.530 -7.553 -12.182 1.00 0.00 H new ATOM 0 HA SER A 45 2.877 -5.221 -10.968 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.712 -7.431 -10.020 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.201 -7.882 -11.642 1.00 0.00 H new ATOM 0 HG SER A 45 5.930 -6.910 -10.442 1.00 0.00 H new ATOM 626 N GLY A 46 3.223 -4.459 -13.294 1.00 0.00 N ATOM 627 CA GLY A 46 3.532 -3.987 -14.631 1.00 0.00 C ATOM 628 C GLY A 46 2.798 -2.707 -14.978 1.00 0.00 C ATOM 629 O GLY A 46 1.589 -2.633 -14.764 1.00 0.00 O ATOM 0 H GLY A 46 2.963 -3.729 -12.631 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.606 -3.821 -14.715 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.272 -4.759 -15.355 1.00 0.00 H new TER 633 GLY A 46 HETATM 634 ZN ZN A 201 -3.601 1.365 1.012 1.00 0.00 ZN