USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 286 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 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180: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 39:sc= 0.114 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.761 K(o=-0.76,f=-4.5!) USER MOD Single : A 24 ASN : amide:sc= -0.0205 K(o=-0.021,f=-0.68) USER MOD Single : A 28 GLN : amide:sc=-0.00672 K(o=-0.0067,f=-1.1) USER MOD Single : A 30 GLN : amide:sc= -0.2 K(o=-0.2,f=-2.1!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 73:sc= 0.0452 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.466 -26.709 2.585 1.00 0.00 N ATOM 2 CA GLY A 1 0.295 -25.650 3.562 1.00 0.00 C ATOM 3 C GLY A 1 -0.437 -24.450 2.994 1.00 0.00 C ATOM 4 O GLY A 1 -1.512 -24.590 2.410 1.00 0.00 O ATOM 0 H1 GLY A 1 0.971 -27.506 3.022 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.466 -27.030 2.254 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.016 -26.351 1.778 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.257 -26.036 4.419 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.273 -25.336 3.928 1.00 0.00 H new ATOM 8 N SER A 2 0.144 -23.268 3.168 1.00 0.00 N ATOM 9 CA SER A 2 -0.463 -22.038 2.673 1.00 0.00 C ATOM 10 C SER A 2 -0.230 -21.881 1.174 1.00 0.00 C ATOM 11 O SER A 2 0.695 -21.191 0.747 1.00 0.00 O ATOM 12 CB SER A 2 0.105 -20.828 3.418 1.00 0.00 C ATOM 13 OG SER A 2 -0.285 -20.839 4.780 1.00 0.00 O ATOM 0 H SER A 2 1.034 -23.136 3.648 1.00 0.00 H new ATOM 0 HA SER A 2 -1.537 -22.095 2.852 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.193 -20.832 3.348 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.242 -19.910 2.944 1.00 0.00 H new ATOM 0 HG SER A 2 0.092 -20.057 5.235 1.00 0.00 H new ATOM 19 N SER A 3 -1.076 -22.528 0.379 1.00 0.00 N ATOM 20 CA SER A 3 -0.961 -22.466 -1.073 1.00 0.00 C ATOM 21 C SER A 3 -2.291 -22.070 -1.707 1.00 0.00 C ATOM 22 O SER A 3 -3.309 -22.732 -1.508 1.00 0.00 O ATOM 23 CB SER A 3 -0.500 -23.815 -1.629 1.00 0.00 C ATOM 24 OG SER A 3 0.810 -24.127 -1.188 1.00 0.00 O ATOM 0 H SER A 3 -1.849 -23.102 0.716 1.00 0.00 H new ATOM 0 HA SER A 3 -0.219 -21.707 -1.321 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.190 -24.597 -1.312 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.524 -23.790 -2.718 1.00 0.00 H new ATOM 0 HG SER A 3 1.081 -24.994 -1.555 1.00 0.00 H new ATOM 30 N GLY A 4 -2.275 -20.983 -2.473 1.00 0.00 N ATOM 31 CA GLY A 4 -3.485 -20.516 -3.124 1.00 0.00 C ATOM 32 C GLY A 4 -3.341 -19.111 -3.675 1.00 0.00 C ATOM 33 O GLY A 4 -2.229 -18.605 -3.823 1.00 0.00 O ATOM 0 H GLY A 4 -1.446 -20.418 -2.654 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.743 -21.197 -3.935 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.310 -20.541 -2.412 1.00 0.00 H new ATOM 37 N SER A 5 -4.470 -18.478 -3.980 1.00 0.00 N ATOM 38 CA SER A 5 -4.466 -17.125 -4.522 1.00 0.00 C ATOM 39 C SER A 5 -4.236 -16.098 -3.418 1.00 0.00 C ATOM 40 O SER A 5 -5.067 -15.933 -2.525 1.00 0.00 O ATOM 41 CB SER A 5 -5.787 -16.835 -5.237 1.00 0.00 C ATOM 42 OG SER A 5 -5.602 -15.910 -6.295 1.00 0.00 O ATOM 0 H SER A 5 -5.399 -18.881 -3.861 1.00 0.00 H new ATOM 0 HA SER A 5 -3.649 -17.050 -5.240 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.203 -17.763 -5.630 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.510 -16.438 -4.525 1.00 0.00 H new ATOM 0 HG SER A 5 -6.460 -15.743 -6.737 1.00 0.00 H new ATOM 48 N SER A 6 -3.101 -15.409 -3.486 1.00 0.00 N ATOM 49 CA SER A 6 -2.758 -14.400 -2.490 1.00 0.00 C ATOM 50 C SER A 6 -2.884 -12.996 -3.074 1.00 0.00 C ATOM 51 O SER A 6 -2.289 -12.685 -4.105 1.00 0.00 O ATOM 52 CB SER A 6 -1.335 -14.625 -1.975 1.00 0.00 C ATOM 53 OG SER A 6 -0.412 -14.710 -3.046 1.00 0.00 O ATOM 0 H SER A 6 -2.404 -15.531 -4.220 1.00 0.00 H new ATOM 0 HA SER A 6 -3.457 -14.493 -1.658 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.052 -13.808 -1.311 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.299 -15.542 -1.386 1.00 0.00 H new ATOM 0 HG SER A 6 -0.657 -14.063 -3.741 1.00 0.00 H new ATOM 59 N GLY A 7 -3.664 -12.152 -2.406 1.00 0.00 N ATOM 60 CA GLY A 7 -3.855 -10.791 -2.872 1.00 0.00 C ATOM 61 C GLY A 7 -4.914 -10.691 -3.951 1.00 0.00 C ATOM 62 O GLY A 7 -4.603 -10.734 -5.141 1.00 0.00 O ATOM 0 H GLY A 7 -4.167 -12.386 -1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.137 -10.158 -2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.911 -10.406 -3.257 1.00 0.00 H new ATOM 66 N GLU A 8 -6.170 -10.560 -3.535 1.00 0.00 N ATOM 67 CA GLU A 8 -7.279 -10.457 -4.476 1.00 0.00 C ATOM 68 C GLU A 8 -7.827 -9.033 -4.518 1.00 0.00 C ATOM 69 O GLU A 8 -9.039 -8.822 -4.544 1.00 0.00 O ATOM 70 CB GLU A 8 -8.394 -11.433 -4.094 1.00 0.00 C ATOM 71 CG GLU A 8 -9.085 -11.085 -2.786 1.00 0.00 C ATOM 72 CD GLU A 8 -10.536 -11.527 -2.758 1.00 0.00 C ATOM 73 OE1 GLU A 8 -11.163 -11.570 -3.837 1.00 0.00 O ATOM 74 OE2 GLU A 8 -11.043 -11.829 -1.658 1.00 0.00 O ATOM 0 H GLU A 8 -6.445 -10.523 -2.553 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.905 -10.714 -5.467 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.136 -11.455 -4.892 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.977 -12.437 -4.019 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.550 -11.554 -1.960 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.034 -10.008 -2.628 1.00 0.00 H new ATOM 81 N LYS A 9 -6.924 -8.058 -4.523 1.00 0.00 N ATOM 82 CA LYS A 9 -7.314 -6.654 -4.562 1.00 0.00 C ATOM 83 C LYS A 9 -6.799 -5.981 -5.831 1.00 0.00 C ATOM 84 O LYS A 9 -5.711 -6.281 -6.323 1.00 0.00 O ATOM 85 CB LYS A 9 -6.778 -5.920 -3.330 1.00 0.00 C ATOM 86 CG LYS A 9 -7.735 -5.935 -2.150 1.00 0.00 C ATOM 87 CD LYS A 9 -7.864 -7.326 -1.554 1.00 0.00 C ATOM 88 CE LYS A 9 -6.623 -7.710 -0.761 1.00 0.00 C ATOM 89 NZ LYS A 9 -6.888 -8.843 0.168 1.00 0.00 N ATOM 0 H LYS A 9 -5.916 -8.215 -4.501 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.403 -6.605 -4.562 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.835 -6.375 -3.028 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.562 -4.886 -3.599 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.383 -5.242 -1.386 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.716 -5.584 -2.471 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.739 -7.365 -0.905 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.026 -8.051 -2.351 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.823 -7.984 -1.449 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.274 -6.848 -0.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.019 -9.075 0.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.634 -8.573 0.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.197 -9.674 -0.377 1.00 0.00 H new ATOM 103 N PRO A 10 -7.597 -5.049 -6.373 1.00 0.00 N ATOM 104 CA PRO A 10 -7.242 -4.314 -7.590 1.00 0.00 C ATOM 105 C PRO A 10 -6.092 -3.338 -7.362 1.00 0.00 C ATOM 106 O PRO A 10 -5.578 -2.739 -8.307 1.00 0.00 O ATOM 107 CB PRO A 10 -8.526 -3.556 -7.934 1.00 0.00 C ATOM 108 CG PRO A 10 -9.240 -3.409 -6.635 1.00 0.00 C ATOM 109 CD PRO A 10 -8.907 -4.641 -5.839 1.00 0.00 C ATOM 0 HA PRO A 10 -6.898 -4.979 -8.382 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.306 -2.585 -8.376 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.129 -4.106 -8.657 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.919 -2.508 -6.113 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.316 -3.322 -6.788 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.857 -4.428 -4.771 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.656 -5.421 -5.974 1.00 0.00 H new ATOM 117 N TYR A 11 -5.694 -3.183 -6.105 1.00 0.00 N ATOM 118 CA TYR A 11 -4.606 -2.278 -5.754 1.00 0.00 C ATOM 119 C TYR A 11 -3.432 -3.045 -5.151 1.00 0.00 C ATOM 120 O TYR A 11 -3.545 -3.630 -4.074 1.00 0.00 O ATOM 121 CB TYR A 11 -5.096 -1.217 -4.767 1.00 0.00 C ATOM 122 CG TYR A 11 -6.293 -0.437 -5.262 1.00 0.00 C ATOM 123 CD1 TYR A 11 -6.158 0.520 -6.261 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.558 -0.656 -4.731 1.00 0.00 C ATOM 125 CE1 TYR A 11 -7.249 1.236 -6.716 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.654 0.054 -5.181 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.495 0.999 -6.173 1.00 0.00 C ATOM 128 OH TYR A 11 -9.584 1.709 -6.623 1.00 0.00 O ATOM 0 H TYR A 11 -6.108 -3.672 -5.312 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.267 -1.788 -6.666 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.352 -1.700 -3.824 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.282 -0.523 -4.558 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.184 0.707 -6.689 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.687 -1.394 -3.953 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.127 1.977 -7.492 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.631 -0.130 -4.758 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.385 1.421 -6.138 1.00 0.00 H new ATOM 138 N SER A 12 -2.305 -3.037 -5.856 1.00 0.00 N ATOM 139 CA SER A 12 -1.110 -3.734 -5.394 1.00 0.00 C ATOM 140 C SER A 12 0.100 -2.804 -5.406 1.00 0.00 C ATOM 141 O SER A 12 0.152 -1.844 -6.175 1.00 0.00 O ATOM 142 CB SER A 12 -0.837 -4.957 -6.270 1.00 0.00 C ATOM 143 OG SER A 12 -0.621 -4.581 -7.619 1.00 0.00 O ATOM 0 H SER A 12 -2.194 -2.556 -6.749 1.00 0.00 H new ATOM 0 HA SER A 12 -1.284 -4.062 -4.369 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.036 -5.490 -5.894 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.680 -5.645 -6.212 1.00 0.00 H new ATOM 0 HG SER A 12 -0.447 -5.381 -8.158 1.00 0.00 H new ATOM 149 N CYS A 13 1.072 -3.097 -4.549 1.00 0.00 N ATOM 150 CA CYS A 13 2.282 -2.290 -4.460 1.00 0.00 C ATOM 151 C CYS A 13 3.478 -3.034 -5.047 1.00 0.00 C ATOM 152 O CYS A 13 3.824 -4.126 -4.598 1.00 0.00 O ATOM 153 CB CYS A 13 2.566 -1.917 -3.003 1.00 0.00 C ATOM 154 SG CYS A 13 3.899 -0.694 -2.794 1.00 0.00 S ATOM 0 H CYS A 13 1.045 -3.888 -3.906 1.00 0.00 H new ATOM 0 HA CYS A 13 2.123 -1.379 -5.038 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.653 -1.524 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.827 -2.821 -2.452 1.00 0.00 H new ATOM 159 N ALA A 14 4.105 -2.434 -6.054 1.00 0.00 N ATOM 160 CA ALA A 14 5.262 -3.038 -6.702 1.00 0.00 C ATOM 161 C ALA A 14 6.546 -2.714 -5.945 1.00 0.00 C ATOM 162 O ALA A 14 7.608 -2.557 -6.547 1.00 0.00 O ATOM 163 CB ALA A 14 5.365 -2.567 -8.145 1.00 0.00 C ATOM 0 H ALA A 14 3.831 -1.530 -6.438 1.00 0.00 H new ATOM 0 HA ALA A 14 5.129 -4.120 -6.693 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.234 -3.026 -8.617 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.464 -2.854 -8.687 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.471 -1.482 -8.167 1.00 0.00 H new ATOM 169 N GLU A 15 6.440 -2.615 -4.624 1.00 0.00 N ATOM 170 CA GLU A 15 7.593 -2.308 -3.787 1.00 0.00 C ATOM 171 C GLU A 15 7.655 -3.242 -2.581 1.00 0.00 C ATOM 172 O GLU A 15 8.711 -3.785 -2.256 1.00 0.00 O ATOM 173 CB GLU A 15 7.537 -0.853 -3.316 1.00 0.00 C ATOM 174 CG GLU A 15 7.687 0.157 -4.441 1.00 0.00 C ATOM 175 CD GLU A 15 9.134 0.371 -4.843 1.00 0.00 C ATOM 176 OE1 GLU A 15 9.871 -0.629 -4.962 1.00 0.00 O ATOM 177 OE2 GLU A 15 9.528 1.540 -5.038 1.00 0.00 O ATOM 0 H GLU A 15 5.568 -2.743 -4.111 1.00 0.00 H new ATOM 0 HA GLU A 15 8.492 -2.455 -4.385 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.588 -0.681 -2.808 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.326 -0.687 -2.582 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.119 -0.183 -5.307 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.255 1.108 -4.130 1.00 0.00 H new ATOM 184 N CYS A 16 6.515 -3.424 -1.922 1.00 0.00 N ATOM 185 CA CYS A 16 6.438 -4.290 -0.753 1.00 0.00 C ATOM 186 C CYS A 16 5.468 -5.444 -0.994 1.00 0.00 C ATOM 187 O CYS A 16 5.317 -6.330 -0.152 1.00 0.00 O ATOM 188 CB CYS A 16 5.998 -3.488 0.474 1.00 0.00 C ATOM 189 SG CYS A 16 4.363 -2.704 0.303 1.00 0.00 S ATOM 0 H CYS A 16 5.632 -2.983 -2.179 1.00 0.00 H new ATOM 0 HA CYS A 16 7.430 -4.703 -0.572 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.983 -4.149 1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.740 -2.715 0.675 1.00 0.00 H new ATOM 194 N LYS A 17 4.813 -5.427 -2.150 1.00 0.00 N ATOM 195 CA LYS A 17 3.860 -6.471 -2.505 1.00 0.00 C ATOM 196 C LYS A 17 2.694 -6.501 -1.521 1.00 0.00 C ATOM 197 O LYS A 17 2.329 -7.559 -1.010 1.00 0.00 O ATOM 198 CB LYS A 17 4.553 -7.835 -2.532 1.00 0.00 C ATOM 199 CG LYS A 17 5.473 -8.026 -3.726 1.00 0.00 C ATOM 200 CD LYS A 17 6.830 -7.385 -3.491 1.00 0.00 C ATOM 201 CE LYS A 17 7.896 -7.992 -4.390 1.00 0.00 C ATOM 202 NZ LYS A 17 8.538 -9.182 -3.764 1.00 0.00 N ATOM 0 H LYS A 17 4.925 -4.701 -2.857 1.00 0.00 H new ATOM 0 HA LYS A 17 3.469 -6.249 -3.498 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.130 -7.958 -1.616 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.795 -8.618 -2.539 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.601 -9.091 -3.921 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.013 -7.592 -4.614 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.764 -6.313 -3.676 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.118 -7.511 -2.447 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.448 -8.279 -5.341 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.656 -7.242 -4.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.258 -9.567 -4.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.987 -8.903 -2.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.817 -9.908 -3.578 1.00 0.00 H new ATOM 216 N GLU A 18 2.115 -5.333 -1.261 1.00 0.00 N ATOM 217 CA GLU A 18 0.990 -5.228 -0.339 1.00 0.00 C ATOM 218 C GLU A 18 -0.328 -5.117 -1.098 1.00 0.00 C ATOM 219 O GLU A 18 -0.346 -5.044 -2.328 1.00 0.00 O ATOM 220 CB GLU A 18 1.166 -4.015 0.578 1.00 0.00 C ATOM 221 CG GLU A 18 1.949 -4.318 1.844 1.00 0.00 C ATOM 222 CD GLU A 18 1.186 -5.210 2.804 1.00 0.00 C ATOM 223 OE1 GLU A 18 1.223 -6.445 2.622 1.00 0.00 O ATOM 224 OE2 GLU A 18 0.550 -4.674 3.735 1.00 0.00 O ATOM 0 H GLU A 18 2.406 -4.447 -1.675 1.00 0.00 H new ATOM 0 HA GLU A 18 0.965 -6.134 0.267 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.675 -3.224 0.027 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.183 -3.631 0.852 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.890 -4.799 1.578 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.199 -3.383 2.344 1.00 0.00 H new ATOM 231 N THR A 19 -1.432 -5.108 -0.358 1.00 0.00 N ATOM 232 CA THR A 19 -2.756 -5.009 -0.960 1.00 0.00 C ATOM 233 C THR A 19 -3.601 -3.950 -0.260 1.00 0.00 C ATOM 234 O THR A 19 -3.482 -3.746 0.948 1.00 0.00 O ATOM 235 CB THR A 19 -3.498 -6.357 -0.910 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.414 -6.915 0.406 1.00 0.00 O ATOM 237 CG2 THR A 19 -2.914 -7.335 -1.918 1.00 0.00 C ATOM 0 H THR A 19 -1.436 -5.168 0.660 1.00 0.00 H new ATOM 0 HA THR A 19 -2.609 -4.722 -2.001 1.00 0.00 H new ATOM 0 HB THR A 19 -4.543 -6.179 -1.163 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.890 -7.771 0.429 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.455 -8.280 -1.864 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.007 -6.921 -2.922 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.862 -7.506 -1.692 1.00 0.00 H new ATOM 245 N PHE A 20 -4.454 -3.280 -1.027 1.00 0.00 N ATOM 246 CA PHE A 20 -5.320 -2.241 -0.479 1.00 0.00 C ATOM 247 C PHE A 20 -6.729 -2.350 -1.053 1.00 0.00 C ATOM 248 O PHE A 20 -6.909 -2.582 -2.248 1.00 0.00 O ATOM 249 CB PHE A 20 -4.741 -0.856 -0.777 1.00 0.00 C ATOM 250 CG PHE A 20 -3.266 -0.753 -0.512 1.00 0.00 C ATOM 251 CD1 PHE A 20 -2.347 -1.106 -1.486 1.00 0.00 C ATOM 252 CD2 PHE A 20 -2.800 -0.302 0.712 1.00 0.00 C ATOM 253 CE1 PHE A 20 -0.990 -1.012 -1.244 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.443 -0.206 0.960 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.537 -0.561 -0.020 1.00 0.00 C ATOM 0 H PHE A 20 -4.565 -3.437 -2.029 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.375 -2.380 0.601 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.933 -0.608 -1.821 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.263 -0.115 -0.172 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.695 -1.459 -2.446 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.504 -0.022 1.481 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.284 -1.291 -2.012 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.092 0.146 1.919 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.523 -0.486 0.171 1.00 0.00 H new ATOM 265 N SER A 21 -7.727 -2.181 -0.191 1.00 0.00 N ATOM 266 CA SER A 21 -9.121 -2.265 -0.609 1.00 0.00 C ATOM 267 C SER A 21 -9.498 -1.073 -1.484 1.00 0.00 C ATOM 268 O SER A 21 -10.234 -1.214 -2.460 1.00 0.00 O ATOM 269 CB SER A 21 -10.040 -2.326 0.613 1.00 0.00 C ATOM 270 OG SER A 21 -9.904 -1.164 1.412 1.00 0.00 O ATOM 0 H SER A 21 -7.596 -1.985 0.801 1.00 0.00 H new ATOM 0 HA SER A 21 -9.245 -3.177 -1.193 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.075 -2.429 0.288 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.803 -3.209 1.206 1.00 0.00 H new ATOM 0 HG SER A 21 -10.503 -1.227 2.185 1.00 0.00 H new ATOM 276 N ASP A 22 -8.988 0.100 -1.125 1.00 0.00 N ATOM 277 CA ASP A 22 -9.269 1.318 -1.877 1.00 0.00 C ATOM 278 C ASP A 22 -7.996 1.875 -2.505 1.00 0.00 C ATOM 279 O ASP A 22 -6.898 1.382 -2.248 1.00 0.00 O ATOM 280 CB ASP A 22 -9.906 2.369 -0.966 1.00 0.00 C ATOM 281 CG ASP A 22 -11.403 2.181 -0.823 1.00 0.00 C ATOM 282 OD1 ASP A 22 -11.819 1.298 -0.043 1.00 0.00 O ATOM 283 OD2 ASP A 22 -12.160 2.917 -1.490 1.00 0.00 O ATOM 0 H ASP A 22 -8.378 0.233 -0.318 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.967 1.070 -2.676 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -9.441 2.322 0.019 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.704 3.363 -1.366 1.00 0.00 H new ATOM 288 N ASN A 23 -8.151 2.905 -3.331 1.00 0.00 N ATOM 289 CA ASN A 23 -7.014 3.528 -3.998 1.00 0.00 C ATOM 290 C ASN A 23 -6.327 4.533 -3.078 1.00 0.00 C ATOM 291 O ASN A 23 -5.103 4.543 -2.957 1.00 0.00 O ATOM 292 CB ASN A 23 -7.467 4.223 -5.283 1.00 0.00 C ATOM 293 CG ASN A 23 -6.585 5.402 -5.645 1.00 0.00 C ATOM 294 OD1 ASN A 23 -6.612 6.439 -4.981 1.00 0.00 O ATOM 295 ND2 ASN A 23 -5.798 5.249 -6.703 1.00 0.00 N ATOM 0 H ASN A 23 -9.053 3.326 -3.554 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.299 2.745 -4.250 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.462 3.504 -6.102 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.495 4.565 -5.165 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.183 6.008 -6.995 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.808 4.372 -7.224 1.00 0.00 H new ATOM 302 N ASN A 24 -7.125 5.376 -2.431 1.00 0.00 N ATOM 303 CA ASN A 24 -6.595 6.385 -1.522 1.00 0.00 C ATOM 304 C ASN A 24 -5.454 5.816 -0.684 1.00 0.00 C ATOM 305 O ASN A 24 -4.422 6.463 -0.502 1.00 0.00 O ATOM 306 CB ASN A 24 -7.703 6.908 -0.605 1.00 0.00 C ATOM 307 CG ASN A 24 -7.295 8.167 0.134 1.00 0.00 C ATOM 308 OD1 ASN A 24 -6.445 8.130 1.024 1.00 0.00 O ATOM 309 ND2 ASN A 24 -7.901 9.291 -0.232 1.00 0.00 N ATOM 0 H ASN A 24 -8.141 5.380 -2.519 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.208 7.210 -2.120 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.596 7.111 -1.197 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.968 6.136 0.117 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.668 10.170 0.230 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.600 9.275 -0.975 1.00 0.00 H new ATOM 316 N ARG A 25 -5.645 4.602 -0.179 1.00 0.00 N ATOM 317 CA ARG A 25 -4.632 3.947 0.640 1.00 0.00 C ATOM 318 C ARG A 25 -3.366 3.683 -0.170 1.00 0.00 C ATOM 319 O ARG A 25 -2.253 3.889 0.314 1.00 0.00 O ATOM 320 CB ARG A 25 -5.174 2.631 1.202 1.00 0.00 C ATOM 321 CG ARG A 25 -5.918 2.792 2.518 1.00 0.00 C ATOM 322 CD ARG A 25 -6.152 1.450 3.193 1.00 0.00 C ATOM 323 NE ARG A 25 -4.914 0.878 3.716 1.00 0.00 N ATOM 324 CZ ARG A 25 -4.265 1.366 4.767 1.00 0.00 C ATOM 325 NH1 ARG A 25 -4.734 2.431 5.404 1.00 0.00 N ATOM 326 NH2 ARG A 25 -3.144 0.790 5.183 1.00 0.00 N ATOM 0 H ARG A 25 -6.492 4.052 -0.322 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.382 4.612 1.466 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.843 2.181 0.469 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.345 1.938 1.345 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.347 3.440 3.183 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.875 3.282 2.339 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.867 1.573 4.007 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.598 0.758 2.479 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.527 0.059 3.248 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.595 2.877 5.087 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.234 2.804 6.211 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.780 -0.029 4.695 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.647 1.166 5.990 1.00 0.00 H new ATOM 340 N LEU A 26 -3.545 3.226 -1.405 1.00 0.00 N ATOM 341 CA LEU A 26 -2.417 2.933 -2.282 1.00 0.00 C ATOM 342 C LEU A 26 -1.617 4.197 -2.581 1.00 0.00 C ATOM 343 O LEU A 26 -0.387 4.193 -2.529 1.00 0.00 O ATOM 344 CB LEU A 26 -2.910 2.307 -3.588 1.00 0.00 C ATOM 345 CG LEU A 26 -1.827 1.850 -4.565 1.00 0.00 C ATOM 346 CD1 LEU A 26 -1.134 0.600 -4.047 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.422 1.600 -5.943 1.00 0.00 C ATOM 0 H LEU A 26 -4.460 3.051 -1.821 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.765 2.225 -1.770 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.535 1.448 -3.342 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.547 3.031 -4.096 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.084 2.643 -4.651 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.366 0.289 -4.756 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.673 0.813 -3.083 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.865 -0.200 -3.931 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.636 1.275 -6.625 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.186 0.825 -5.874 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.871 2.520 -6.318 1.00 0.00 H new ATOM 359 N VAL A 27 -2.324 5.278 -2.893 1.00 0.00 N ATOM 360 CA VAL A 27 -1.681 6.551 -3.197 1.00 0.00 C ATOM 361 C VAL A 27 -0.813 7.019 -2.035 1.00 0.00 C ATOM 362 O VAL A 27 0.391 7.223 -2.190 1.00 0.00 O ATOM 363 CB VAL A 27 -2.719 7.642 -3.520 1.00 0.00 C ATOM 364 CG1 VAL A 27 -2.032 8.975 -3.775 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.566 7.233 -4.716 1.00 0.00 C ATOM 0 H VAL A 27 -3.343 5.298 -2.942 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.053 6.387 -4.073 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.377 7.759 -2.659 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.782 9.733 -4.002 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.472 9.272 -2.888 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.349 8.877 -4.619 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.294 8.015 -4.931 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.923 7.087 -5.584 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.088 6.303 -4.491 1.00 0.00 H new ATOM 375 N GLN A 28 -1.432 7.187 -0.871 1.00 0.00 N ATOM 376 CA GLN A 28 -0.715 7.632 0.318 1.00 0.00 C ATOM 377 C GLN A 28 0.400 6.656 0.678 1.00 0.00 C ATOM 378 O GLN A 28 1.511 7.065 1.018 1.00 0.00 O ATOM 379 CB GLN A 28 -1.680 7.779 1.496 1.00 0.00 C ATOM 380 CG GLN A 28 -2.418 9.108 1.516 1.00 0.00 C ATOM 381 CD GLN A 28 -3.246 9.297 2.772 1.00 0.00 C ATOM 382 OE1 GLN A 28 -3.000 8.656 3.794 1.00 0.00 O ATOM 383 NE2 GLN A 28 -4.235 10.180 2.701 1.00 0.00 N ATOM 0 H GLN A 28 -2.428 7.022 -0.726 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.268 8.602 0.100 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.408 6.969 1.461 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.124 7.668 2.427 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.697 9.921 1.435 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.068 9.171 0.644 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.403 10.689 1.833 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.827 10.349 3.514 1.00 0.00 H new ATOM 392 N HIS A 29 0.097 5.364 0.602 1.00 0.00 N ATOM 393 CA HIS A 29 1.075 4.329 0.919 1.00 0.00 C ATOM 394 C HIS A 29 2.304 4.449 0.023 1.00 0.00 C ATOM 395 O HIS A 29 3.432 4.518 0.509 1.00 0.00 O ATOM 396 CB HIS A 29 0.450 2.942 0.765 1.00 0.00 C ATOM 397 CG HIS A 29 1.454 1.832 0.739 1.00 0.00 C ATOM 398 ND1 HIS A 29 1.817 1.119 1.862 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.173 1.312 -0.283 1.00 0.00 C ATOM 400 CE1 HIS A 29 2.716 0.209 1.533 1.00 0.00 C ATOM 401 NE2 HIS A 29 2.949 0.305 0.236 1.00 0.00 N ATOM 0 H HIS A 29 -0.818 5.009 0.324 1.00 0.00 H new ATOM 0 HA HIS A 29 1.388 4.465 1.954 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.245 2.773 1.587 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.133 2.915 -0.156 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.449 1.271 2.801 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.142 1.630 -1.315 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.181 -0.493 2.209 1.00 0.00 H new ATOM 409 N GLN A 30 2.075 4.472 -1.286 1.00 0.00 N ATOM 410 CA GLN A 30 3.164 4.583 -2.249 1.00 0.00 C ATOM 411 C GLN A 30 4.194 5.610 -1.791 1.00 0.00 C ATOM 412 O GLN A 30 5.397 5.344 -1.796 1.00 0.00 O ATOM 413 CB GLN A 30 2.619 4.968 -3.625 1.00 0.00 C ATOM 414 CG GLN A 30 2.084 3.788 -4.420 1.00 0.00 C ATOM 415 CD GLN A 30 2.212 3.987 -5.918 1.00 0.00 C ATOM 416 OE1 GLN A 30 3.044 4.766 -6.383 1.00 0.00 O ATOM 417 NE2 GLN A 30 1.387 3.281 -6.682 1.00 0.00 N ATOM 0 H GLN A 30 1.146 4.415 -1.704 1.00 0.00 H new ATOM 0 HA GLN A 30 3.654 3.612 -2.319 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.822 5.701 -3.499 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.410 5.452 -4.197 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.622 2.886 -4.130 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.036 3.629 -4.167 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.713 2.647 -6.254 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.428 3.373 -7.697 1.00 0.00 H new ATOM 426 N LYS A 31 3.716 6.785 -1.396 1.00 0.00 N ATOM 427 CA LYS A 31 4.594 7.853 -0.934 1.00 0.00 C ATOM 428 C LYS A 31 5.501 7.363 0.190 1.00 0.00 C ATOM 429 O LYS A 31 6.664 7.755 0.277 1.00 0.00 O ATOM 430 CB LYS A 31 3.768 9.048 -0.453 1.00 0.00 C ATOM 431 CG LYS A 31 2.823 9.598 -1.507 1.00 0.00 C ATOM 432 CD LYS A 31 1.848 10.601 -0.914 1.00 0.00 C ATOM 433 CE LYS A 31 0.731 10.937 -1.890 1.00 0.00 C ATOM 434 NZ LYS A 31 -0.472 11.470 -1.193 1.00 0.00 N ATOM 0 H LYS A 31 2.724 7.022 -1.387 1.00 0.00 H new ATOM 0 HA LYS A 31 5.218 8.164 -1.772 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.190 8.751 0.422 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.444 9.841 -0.134 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.399 10.075 -2.300 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.269 8.778 -1.964 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.421 10.196 0.004 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.382 11.512 -0.643 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.088 11.672 -2.612 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.459 10.044 -2.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.211 11.687 -1.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.828 10.759 -0.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.219 12.337 -0.677 1.00 0.00 H new ATOM 448 N MET A 32 4.961 6.504 1.049 1.00 0.00 N ATOM 449 CA MET A 32 5.724 5.959 2.166 1.00 0.00 C ATOM 450 C MET A 32 7.063 5.406 1.691 1.00 0.00 C ATOM 451 O MET A 32 8.035 5.370 2.447 1.00 0.00 O ATOM 452 CB MET A 32 4.925 4.860 2.869 1.00 0.00 C ATOM 453 CG MET A 32 5.261 4.713 4.344 1.00 0.00 C ATOM 454 SD MET A 32 5.033 3.028 4.943 1.00 0.00 S ATOM 455 CE MET A 32 3.644 3.248 6.053 1.00 0.00 C ATOM 0 H MET A 32 3.999 6.171 0.993 1.00 0.00 H new ATOM 0 HA MET A 32 5.915 6.767 2.872 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.861 5.074 2.767 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.109 3.910 2.366 1.00 0.00 H new ATOM 0 HG2 MET A 32 6.295 5.017 4.509 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.634 5.389 4.925 1.00 0.00 H new ATOM 0 HE1 MET A 32 3.383 2.290 6.503 1.00 0.00 H new ATOM 0 HE2 MET A 32 3.913 3.956 6.837 1.00 0.00 H new ATOM 0 HE3 MET A 32 2.790 3.631 5.495 1.00 0.00 H new ATOM 465 N HIS A 33 7.109 4.975 0.434 1.00 0.00 N ATOM 466 CA HIS A 33 8.331 4.424 -0.141 1.00 0.00 C ATOM 467 C HIS A 33 9.208 5.531 -0.717 1.00 0.00 C ATOM 468 O HIS A 33 10.074 5.280 -1.556 1.00 0.00 O ATOM 469 CB HIS A 33 7.992 3.407 -1.231 1.00 0.00 C ATOM 470 CG HIS A 33 7.332 2.167 -0.710 1.00 0.00 C ATOM 471 ND1 HIS A 33 8.037 1.065 -0.275 1.00 0.00 N ATOM 472 CD2 HIS A 33 6.023 1.860 -0.554 1.00 0.00 C ATOM 473 CE1 HIS A 33 7.191 0.133 0.125 1.00 0.00 C ATOM 474 NE2 HIS A 33 5.962 0.590 -0.034 1.00 0.00 N ATOM 0 H HIS A 33 6.315 4.997 -0.205 1.00 0.00 H new ATOM 0 HA HIS A 33 8.884 3.924 0.654 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.336 3.877 -1.964 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.907 3.129 -1.754 1.00 0.00 H new ATOM 0 HD1 HIS A 33 9.054 0.982 -0.264 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.183 2.495 -0.794 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.459 -0.838 0.516 1.00 0.00 H new ATOM 482 N THR A 34 8.979 6.759 -0.261 1.00 0.00 N ATOM 483 CA THR A 34 9.746 7.905 -0.731 1.00 0.00 C ATOM 484 C THR A 34 10.342 8.684 0.436 1.00 0.00 C ATOM 485 O THR A 34 10.299 9.914 0.460 1.00 0.00 O ATOM 486 CB THR A 34 8.877 8.854 -1.578 1.00 0.00 C ATOM 487 OG1 THR A 34 8.017 8.096 -2.435 1.00 0.00 O ATOM 488 CG2 THR A 34 9.746 9.781 -2.414 1.00 0.00 C ATOM 0 H THR A 34 8.267 6.985 0.434 1.00 0.00 H new ATOM 0 HA THR A 34 10.552 7.513 -1.351 1.00 0.00 H new ATOM 0 HB THR A 34 8.273 9.459 -0.902 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.303 7.686 -1.903 1.00 0.00 H new ATOM 0 HG21 THR A 34 9.111 10.442 -3.004 1.00 0.00 H new ATOM 0 HG22 THR A 34 10.379 10.377 -1.757 1.00 0.00 H new ATOM 0 HG23 THR A 34 10.372 9.189 -3.082 1.00 0.00 H new ATOM 496 N VAL A 35 10.898 7.961 1.402 1.00 0.00 N ATOM 497 CA VAL A 35 11.504 8.586 2.572 1.00 0.00 C ATOM 498 C VAL A 35 13.020 8.426 2.557 1.00 0.00 C ATOM 499 O VAL A 35 13.575 7.740 1.697 1.00 0.00 O ATOM 500 CB VAL A 35 10.949 7.988 3.878 1.00 0.00 C ATOM 501 CG1 VAL A 35 9.462 8.278 4.009 1.00 0.00 C ATOM 502 CG2 VAL A 35 11.216 6.491 3.934 1.00 0.00 C ATOM 0 H VAL A 35 10.942 6.942 1.398 1.00 0.00 H new ATOM 0 HA VAL A 35 11.253 9.646 2.531 1.00 0.00 H new ATOM 0 HB VAL A 35 11.461 8.457 4.718 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.088 7.848 4.938 1.00 0.00 H new ATOM 0 HG12 VAL A 35 9.301 9.356 4.018 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.930 7.839 3.165 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.817 6.085 4.864 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.732 6.003 3.088 1.00 0.00 H new ATOM 0 HG23 VAL A 35 12.290 6.311 3.891 1.00 0.00 H new ATOM 512 N LYS A 36 13.687 9.063 3.513 1.00 0.00 N ATOM 513 CA LYS A 36 15.140 8.991 3.613 1.00 0.00 C ATOM 514 C LYS A 36 15.565 8.438 4.969 1.00 0.00 C ATOM 515 O LYS A 36 15.166 8.953 6.013 1.00 0.00 O ATOM 516 CB LYS A 36 15.755 10.376 3.399 1.00 0.00 C ATOM 517 CG LYS A 36 17.162 10.334 2.828 1.00 0.00 C ATOM 518 CD LYS A 36 17.146 10.245 1.311 1.00 0.00 C ATOM 519 CE LYS A 36 18.398 9.564 0.780 1.00 0.00 C ATOM 520 NZ LYS A 36 19.583 10.465 0.827 1.00 0.00 N ATOM 0 H LYS A 36 13.244 9.636 4.231 1.00 0.00 H new ATOM 0 HA LYS A 36 15.500 8.316 2.836 1.00 0.00 H new ATOM 0 HB2 LYS A 36 15.116 10.948 2.727 1.00 0.00 H new ATOM 0 HB3 LYS A 36 15.774 10.907 4.351 1.00 0.00 H new ATOM 0 HG2 LYS A 36 17.707 11.227 3.135 1.00 0.00 H new ATOM 0 HG3 LYS A 36 17.697 9.477 3.238 1.00 0.00 H new ATOM 0 HD2 LYS A 36 16.264 9.692 0.987 1.00 0.00 H new ATOM 0 HD3 LYS A 36 17.068 11.246 0.887 1.00 0.00 H new ATOM 0 HE2 LYS A 36 18.600 8.668 1.366 1.00 0.00 H new ATOM 0 HE3 LYS A 36 18.228 9.241 -0.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 20.415 9.963 0.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 19.401 11.309 0.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 19.761 10.753 1.810 1.00 0.00 H new ATOM 534 N SER A 37 16.379 7.387 4.945 1.00 0.00 N ATOM 535 CA SER A 37 16.858 6.763 6.173 1.00 0.00 C ATOM 536 C SER A 37 18.009 7.562 6.776 1.00 0.00 C ATOM 537 O SER A 37 18.711 8.288 6.073 1.00 0.00 O ATOM 538 CB SER A 37 17.308 5.327 5.898 1.00 0.00 C ATOM 539 OG SER A 37 16.197 4.483 5.648 1.00 0.00 O ATOM 0 H SER A 37 16.720 6.950 4.089 1.00 0.00 H new ATOM 0 HA SER A 37 16.036 6.748 6.888 1.00 0.00 H new ATOM 0 HB2 SER A 37 17.981 5.311 5.040 1.00 0.00 H new ATOM 0 HB3 SER A 37 17.871 4.949 6.752 1.00 0.00 H new ATOM 0 HG SER A 37 16.511 3.571 5.473 1.00 0.00 H new ATOM 545 N GLY A 38 18.196 7.422 8.085 1.00 0.00 N ATOM 546 CA GLY A 38 19.263 8.137 8.762 1.00 0.00 C ATOM 547 C GLY A 38 20.578 8.061 8.013 1.00 0.00 C ATOM 548 O GLY A 38 20.878 7.074 7.340 1.00 0.00 O ATOM 0 H GLY A 38 17.628 6.827 8.688 1.00 0.00 H new ATOM 0 HA2 GLY A 38 18.977 9.182 8.882 1.00 0.00 H new ATOM 0 HA3 GLY A 38 19.394 7.725 9.763 1.00 0.00 H new ATOM 552 N PRO A 39 21.389 9.123 8.124 1.00 0.00 N ATOM 553 CA PRO A 39 22.693 9.197 7.458 1.00 0.00 C ATOM 554 C PRO A 39 23.709 8.235 8.063 1.00 0.00 C ATOM 555 O PRO A 39 24.437 7.552 7.343 1.00 0.00 O ATOM 556 CB PRO A 39 23.127 10.647 7.688 1.00 0.00 C ATOM 557 CG PRO A 39 22.410 11.065 8.925 1.00 0.00 C ATOM 558 CD PRO A 39 21.097 10.334 8.910 1.00 0.00 C ATOM 0 HA PRO A 39 22.629 8.918 6.406 1.00 0.00 H new ATOM 0 HB2 PRO A 39 24.207 10.722 7.812 1.00 0.00 H new ATOM 0 HB3 PRO A 39 22.859 11.280 6.842 1.00 0.00 H new ATOM 0 HG2 PRO A 39 22.987 10.812 9.815 1.00 0.00 H new ATOM 0 HG3 PRO A 39 22.256 12.144 8.941 1.00 0.00 H new ATOM 0 HD2 PRO A 39 20.763 10.088 9.918 1.00 0.00 H new ATOM 0 HD3 PRO A 39 20.310 10.931 8.450 1.00 0.00 H new ATOM 566 N SER A 40 23.753 8.185 9.391 1.00 0.00 N ATOM 567 CA SER A 40 24.682 7.308 10.093 1.00 0.00 C ATOM 568 C SER A 40 23.953 6.107 10.686 1.00 0.00 C ATOM 569 O SER A 40 22.726 6.023 10.633 1.00 0.00 O ATOM 570 CB SER A 40 25.406 8.078 11.199 1.00 0.00 C ATOM 571 OG SER A 40 26.658 7.486 11.498 1.00 0.00 O ATOM 0 H SER A 40 23.156 8.742 10.002 1.00 0.00 H new ATOM 0 HA SER A 40 25.416 6.945 9.373 1.00 0.00 H new ATOM 0 HB2 SER A 40 25.554 9.112 10.889 1.00 0.00 H new ATOM 0 HB3 SER A 40 24.787 8.100 12.096 1.00 0.00 H new ATOM 0 HG SER A 40 27.101 7.998 12.206 1.00 0.00 H new ATOM 577 N SER A 41 24.718 5.178 11.251 1.00 0.00 N ATOM 578 CA SER A 41 24.146 3.979 11.852 1.00 0.00 C ATOM 579 C SER A 41 24.439 3.928 13.348 1.00 0.00 C ATOM 580 O SER A 41 23.527 3.833 14.168 1.00 0.00 O ATOM 581 CB SER A 41 24.701 2.727 11.169 1.00 0.00 C ATOM 582 OG SER A 41 24.559 2.809 9.762 1.00 0.00 O ATOM 0 H SER A 41 25.735 5.233 11.305 1.00 0.00 H new ATOM 0 HA SER A 41 23.065 4.012 11.712 1.00 0.00 H new ATOM 0 HB2 SER A 41 25.754 2.605 11.425 1.00 0.00 H new ATOM 0 HB3 SER A 41 24.179 1.845 11.540 1.00 0.00 H new ATOM 0 HG SER A 41 24.923 1.998 9.349 1.00 0.00 H new ATOM 588 N GLY A 42 25.721 3.992 13.697 1.00 0.00 N ATOM 589 CA GLY A 42 26.113 3.952 15.093 1.00 0.00 C ATOM 590 C GLY A 42 25.294 2.961 15.897 1.00 0.00 C ATOM 591 O GLY A 42 25.029 1.865 15.405 1.00 0.00 O ATOM 0 H GLY A 42 26.495 4.071 13.037 1.00 0.00 H new ATOM 0 HA2 GLY A 42 27.168 3.688 15.163 1.00 0.00 H new ATOM 0 HA3 GLY A 42 26.003 4.946 15.527 1.00 0.00 H new TER 595 GLY A 42 HETATM 596 ZN ZN A 201 4.487 -0.646 -0.673 1.00 0.00 ZN