USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 0 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 Single : A 2 TYR OH : rot 156:sc= 1.24 USER MOD Single : A 3 LYS NZ :NH3+ -179:sc= 0.693 (180deg=0.665) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0248 USER MOD Single : A 8 CYS SG : rot -15:sc= -1.37 USER MOD Single : A 10 SER OG : rot -107:sc= 1.05 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 180:sc= -0.572 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 CYS SG : rot 140:sc= 0.743 USER MOD Single : A 21 ASN : amide:sc= 1.06 K(o=1.1,f=-0.1) USER MOD Single : A 24 SER OG : rot 32:sc= 1.25 USER MOD Single : A 25 GLN : amide:sc= -0.164 X(o=-0.16,f=0) USER MOD Single : A 28 SER OG : rot -83:sc= 1.3 USER MOD Single : A 36 THR OG1 : rot 160:sc= 0.458 USER MOD Single : A 37 CYS SG : rot 180:sc= 0.272 USER MOD Single : A 40 CYS SG : rot 180:sc= -0.29 USER MOD Single : A 42 ASN : amide:sc= 1.46 K(o=1.5,f=-1.5) USER MOD Single : A 43 CYS SG : rot 180:sc= -0.565 USER MOD Single : A 45 ASN : amide:sc=-0.000282 X(o=-0.00028,f=0) USER MOD Single : A 47 CYS SG : rot 130:sc= 0.344 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 6 N TYR A 2 -2.898 1.539 8.094 1.00 0.00 N ATOM 7 CA TYR A 2 -2.451 0.159 7.931 1.00 0.00 C ATOM 8 C TYR A 2 -0.948 0.180 7.710 1.00 0.00 C ATOM 9 O TYR A 2 -0.301 1.207 7.912 1.00 0.00 O ATOM 10 CB TYR A 2 -3.193 -0.483 6.745 1.00 0.00 C ATOM 11 CG TYR A 2 -4.676 -0.165 6.649 1.00 0.00 C ATOM 12 CD1 TYR A 2 -5.476 -0.109 7.808 1.00 0.00 C ATOM 13 CD2 TYR A 2 -5.232 0.182 5.403 1.00 0.00 C ATOM 14 CE1 TYR A 2 -6.786 0.391 7.733 1.00 0.00 C ATOM 15 CE2 TYR A 2 -6.557 0.640 5.327 1.00 0.00 C ATOM 16 CZ TYR A 2 -7.318 0.793 6.497 1.00 0.00 C ATOM 17 OH TYR A 2 -8.570 1.325 6.438 1.00 0.00 O ATOM 0 HA TYR A 2 -2.672 -0.438 8.816 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -2.710 -0.163 5.821 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -3.075 -1.565 6.808 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -5.082 -0.451 8.754 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -4.639 0.096 4.505 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -7.386 0.467 8.628 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -6.992 0.875 4.367 1.00 0.00 H new ATOM 0 HH TYR A 2 -8.651 1.884 5.637 1.00 0.00 H new ATOM 18 N LYS A 3 -0.407 -0.940 7.241 1.00 0.00 N ATOM 19 CA LYS A 3 0.790 -0.876 6.440 1.00 0.00 C ATOM 20 C LYS A 3 0.418 -1.630 5.183 1.00 0.00 C ATOM 21 O LYS A 3 -0.689 -2.150 5.070 1.00 0.00 O ATOM 22 CB LYS A 3 2.004 -1.455 7.186 1.00 0.00 C ATOM 23 CG LYS A 3 1.898 -2.916 7.537 1.00 0.00 C ATOM 24 CD LYS A 3 3.035 -3.557 8.340 1.00 0.00 C ATOM 25 CE LYS A 3 4.439 -3.313 7.769 1.00 0.00 C ATOM 26 NZ LYS A 3 5.069 -2.117 8.366 1.00 0.00 N ATOM 0 H LYS A 3 -0.775 -1.878 7.402 1.00 0.00 H new ATOM 0 HA LYS A 3 1.107 0.141 6.208 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.893 -1.308 6.572 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.153 -0.886 8.104 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.975 -3.056 8.099 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.793 -3.474 6.607 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.001 -3.176 9.360 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.862 -4.632 8.396 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.065 -4.186 7.955 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.376 -3.191 6.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.009 -1.973 7.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.475 -1.283 8.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.167 -2.252 9.393 1.00 0.00 H new ATOM 27 N ILE A 4 1.333 -1.703 4.239 1.00 0.00 N ATOM 28 CA ILE A 4 1.359 -2.837 3.351 1.00 0.00 C ATOM 29 C ILE A 4 2.142 -3.936 4.074 1.00 0.00 C ATOM 30 O ILE A 4 3.350 -3.806 4.266 1.00 0.00 O ATOM 31 CB ILE A 4 1.931 -2.386 2.009 1.00 0.00 C ATOM 32 CG1 ILE A 4 0.898 -1.548 1.266 1.00 0.00 C ATOM 33 CG2 ILE A 4 2.276 -3.612 1.188 1.00 0.00 C ATOM 34 CD1 ILE A 4 1.465 -0.757 0.087 1.00 0.00 C ATOM 0 H ILE A 4 2.055 -1.002 4.071 1.00 0.00 H new ATOM 0 HA ILE A 4 0.378 -3.249 3.114 1.00 0.00 H new ATOM 0 HB ILE A 4 2.825 -1.785 2.172 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.107 -2.204 0.902 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.437 -0.853 1.968 1.00 0.00 H new ATOM 0 HG21 ILE A 4 2.686 -3.303 0.227 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.014 -4.211 1.721 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.376 -4.206 1.025 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.666 -0.188 -0.387 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.235 -0.073 0.444 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.900 -1.446 -0.638 1.00 0.00 H new ATOM 35 N ALA A 5 1.455 -4.990 4.531 1.00 0.00 N ATOM 36 CA ALA A 5 2.128 -6.084 5.224 1.00 0.00 C ATOM 37 C ALA A 5 2.861 -6.999 4.245 1.00 0.00 C ATOM 38 O ALA A 5 2.699 -6.918 3.029 1.00 0.00 O ATOM 39 CB ALA A 5 1.101 -6.953 5.953 1.00 0.00 C ATOM 0 H ALA A 5 0.446 -5.104 4.433 1.00 0.00 H new ATOM 0 HA ALA A 5 2.836 -5.631 5.918 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.612 -7.767 6.467 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.562 -6.346 6.680 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.396 -7.366 5.231 1.00 0.00 H new ATOM 40 N ASP A 6 3.649 -7.909 4.818 1.00 0.00 N ATOM 41 CA ASP A 6 4.530 -8.840 4.128 1.00 0.00 C ATOM 42 C ASP A 6 3.829 -9.685 3.060 1.00 0.00 C ATOM 43 O ASP A 6 4.473 -10.166 2.133 1.00 0.00 O ATOM 44 CB ASP A 6 5.201 -9.715 5.193 1.00 0.00 C ATOM 45 CG ASP A 6 6.172 -10.719 4.593 1.00 0.00 C ATOM 46 OD1 ASP A 6 7.272 -10.274 4.203 1.00 0.00 O ATOM 47 OD2 ASP A 6 5.809 -11.915 4.581 1.00 0.00 O ATOM 0 H ASP A 6 3.689 -8.019 5.831 1.00 0.00 H new ATOM 0 HA ASP A 6 5.271 -8.268 3.569 1.00 0.00 H new ATOM 0 HB2 ASP A 6 5.732 -9.078 5.900 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.435 -10.247 5.757 1.00 0.00 H new ATOM 48 N SER A 7 2.501 -9.822 3.134 1.00 0.00 N ATOM 49 CA SER A 7 1.732 -10.470 2.078 1.00 0.00 C ATOM 50 C SER A 7 1.912 -9.797 0.704 1.00 0.00 C ATOM 51 O SER A 7 1.611 -10.406 -0.318 1.00 0.00 O ATOM 52 CB SER A 7 0.260 -10.488 2.491 1.00 0.00 C ATOM 53 OG SER A 7 0.160 -10.833 3.862 1.00 0.00 O ATOM 0 H SER A 7 1.939 -9.490 3.918 1.00 0.00 H new ATOM 0 HA SER A 7 2.105 -11.487 1.958 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.190 -9.511 2.317 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.291 -11.205 1.883 1.00 0.00 H new ATOM 0 HG SER A 7 -0.783 -10.843 4.129 1.00 0.00 H new ATOM 54 N CYS A 8 2.350 -8.535 0.685 1.00 0.00 N ATOM 55 CA CYS A 8 2.654 -7.771 -0.520 1.00 0.00 C ATOM 56 C CYS A 8 3.689 -8.495 -1.394 1.00 0.00 C ATOM 57 O CYS A 8 4.516 -9.256 -0.895 1.00 0.00 O ATOM 58 CB CYS A 8 3.188 -6.433 -0.078 1.00 0.00 C ATOM 59 SG CYS A 8 3.513 -5.280 -1.476 1.00 0.00 S ATOM 0 H CYS A 8 2.507 -8.002 1.540 1.00 0.00 H new ATOM 0 HA CYS A 8 1.754 -7.653 -1.124 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.474 -5.973 0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.112 -6.585 0.481 1.00 0.00 H new ATOM 0 HG CYS A 8 3.531 -5.946 -2.592 1.00 0.00 H new ATOM 60 N VAL A 9 3.666 -8.236 -2.701 1.00 0.00 N ATOM 61 CA VAL A 9 4.762 -8.501 -3.617 1.00 0.00 C ATOM 62 C VAL A 9 5.030 -7.151 -4.276 1.00 0.00 C ATOM 63 O VAL A 9 4.120 -6.328 -4.326 1.00 0.00 O ATOM 64 CB VAL A 9 4.400 -9.599 -4.646 1.00 0.00 C ATOM 65 CG1 VAL A 9 3.496 -10.675 -4.038 1.00 0.00 C ATOM 66 CG2 VAL A 9 3.670 -9.081 -5.892 1.00 0.00 C ATOM 0 H VAL A 9 2.855 -7.822 -3.161 1.00 0.00 H new ATOM 0 HA VAL A 9 5.645 -8.890 -3.110 1.00 0.00 H new ATOM 0 HB VAL A 9 5.371 -10.001 -4.937 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.266 -11.426 -4.793 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.007 -11.148 -3.200 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.571 -10.217 -3.688 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.454 -9.915 -6.560 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.737 -8.603 -5.594 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.300 -8.356 -6.408 1.00 0.00 H new ATOM 67 N SER A 10 6.235 -6.910 -4.796 1.00 0.00 N ATOM 68 CA SER A 10 6.618 -5.640 -5.400 1.00 0.00 C ATOM 69 C SER A 10 5.858 -5.350 -6.712 1.00 0.00 C ATOM 70 O SER A 10 6.477 -5.257 -7.768 1.00 0.00 O ATOM 71 CB SER A 10 8.137 -5.670 -5.610 1.00 0.00 C ATOM 72 OG SER A 10 8.765 -6.265 -4.486 1.00 0.00 O ATOM 0 H SER A 10 6.981 -7.605 -4.808 1.00 0.00 H new ATOM 0 HA SER A 10 6.344 -4.822 -4.734 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.378 -6.232 -6.512 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.514 -4.657 -5.755 1.00 0.00 H new ATOM 0 HG SER A 10 9.225 -5.574 -3.965 1.00 0.00 H new ATOM 73 N CYS A 11 4.530 -5.199 -6.653 1.00 0.00 N ATOM 74 CA CYS A 11 3.638 -5.141 -7.807 1.00 0.00 C ATOM 75 C CYS A 11 3.329 -3.694 -8.220 1.00 0.00 C ATOM 76 O CYS A 11 2.923 -3.428 -9.352 1.00 0.00 O ATOM 77 CB CYS A 11 2.413 -6.005 -7.573 1.00 0.00 C ATOM 78 SG CYS A 11 0.900 -5.062 -7.247 1.00 0.00 S ATOM 0 H CYS A 11 4.033 -5.111 -5.766 1.00 0.00 H new ATOM 0 HA CYS A 11 4.147 -5.567 -8.672 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.254 -6.637 -8.447 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.604 -6.669 -6.730 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.091 -5.882 -7.062 1.00 0.00 H new ATOM 79 N GLY A 12 3.590 -2.729 -7.331 1.00 0.00 N ATOM 80 CA GLY A 12 3.562 -1.316 -7.665 1.00 0.00 C ATOM 81 C GLY A 12 2.162 -0.730 -7.563 1.00 0.00 C ATOM 82 O GLY A 12 1.968 0.228 -6.821 1.00 0.00 O ATOM 0 H GLY A 12 3.827 -2.916 -6.357 1.00 0.00 H new ATOM 0 HA2 GLY A 12 4.231 -0.773 -6.997 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.940 -1.176 -8.678 1.00 0.00 H new ATOM 83 N ALA A 13 1.219 -1.284 -8.335 1.00 0.00 N ATOM 84 CA ALA A 13 -0.119 -0.757 -8.602 1.00 0.00 C ATOM 85 C ALA A 13 -0.650 0.229 -7.551 1.00 0.00 C ATOM 86 O ALA A 13 -0.855 1.410 -7.845 1.00 0.00 O ATOM 87 CB ALA A 13 -1.089 -1.929 -8.794 1.00 0.00 C ATOM 0 H ALA A 13 1.383 -2.167 -8.818 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.041 -0.164 -9.513 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.089 -1.545 -8.994 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.760 -2.539 -9.635 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.108 -2.537 -7.890 1.00 0.00 H new ATOM 88 N CYS A 14 -0.882 -0.259 -6.329 1.00 0.00 N ATOM 89 CA CYS A 14 -1.536 0.515 -5.282 1.00 0.00 C ATOM 90 C CYS A 14 -0.826 1.843 -4.966 1.00 0.00 C ATOM 91 O CYS A 14 -1.479 2.805 -4.560 1.00 0.00 O ATOM 92 CB CYS A 14 -1.772 -0.307 -4.048 1.00 0.00 C ATOM 93 SG CYS A 14 -0.204 -0.698 -3.216 1.00 0.00 S ATOM 0 H CYS A 14 -0.620 -1.202 -6.043 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.511 0.794 -5.682 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.425 0.236 -3.365 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.286 -1.230 -4.315 1.00 0.00 H new ATOM 0 HG CYS A 14 -0.442 -1.407 -2.153 1.00 0.00 H new ATOM 94 N ALA A 15 0.483 1.950 -5.219 1.00 0.00 N ATOM 95 CA ALA A 15 1.212 3.211 -5.223 1.00 0.00 C ATOM 96 C ALA A 15 0.416 4.369 -5.824 1.00 0.00 C ATOM 97 O ALA A 15 0.312 5.428 -5.208 1.00 0.00 O ATOM 98 CB ALA A 15 2.563 3.044 -5.924 1.00 0.00 C ATOM 0 H ALA A 15 1.071 1.144 -5.430 1.00 0.00 H new ATOM 0 HA ALA A 15 1.383 3.478 -4.180 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.096 3.995 -5.919 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.155 2.294 -5.400 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.402 2.724 -6.953 1.00 0.00 H new ATOM 99 N SER A 16 -0.151 4.174 -7.017 1.00 0.00 N ATOM 100 CA SER A 16 -0.915 5.218 -7.687 1.00 0.00 C ATOM 101 C SER A 16 -2.351 5.304 -7.169 1.00 0.00 C ATOM 102 O SER A 16 -2.996 6.342 -7.300 1.00 0.00 O ATOM 103 CB SER A 16 -0.905 4.951 -9.193 1.00 0.00 C ATOM 104 OG SER A 16 0.427 4.775 -9.640 1.00 0.00 O ATOM 0 H SER A 16 -0.093 3.298 -7.537 1.00 0.00 H new ATOM 0 HA SER A 16 -0.446 6.178 -7.473 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.494 4.062 -9.418 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.369 5.783 -9.722 1.00 0.00 H new ATOM 0 HG SER A 16 0.428 4.603 -10.605 1.00 0.00 H new ATOM 105 N GLU A 17 -2.853 4.206 -6.608 1.00 0.00 N ATOM 106 CA GLU A 17 -4.202 4.093 -6.085 1.00 0.00 C ATOM 107 C GLU A 17 -4.381 4.962 -4.848 1.00 0.00 C ATOM 108 O GLU A 17 -5.476 5.472 -4.606 1.00 0.00 O ATOM 109 CB GLU A 17 -4.459 2.626 -5.764 1.00 0.00 C ATOM 110 CG GLU A 17 -4.502 1.834 -7.073 1.00 0.00 C ATOM 111 CD GLU A 17 -5.750 2.131 -7.904 1.00 0.00 C ATOM 112 OE1 GLU A 17 -6.737 2.627 -7.311 1.00 0.00 O ATOM 113 OE2 GLU A 17 -5.692 1.857 -9.121 1.00 0.00 O ATOM 0 H GLU A 17 -2.312 3.348 -6.504 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.921 4.444 -6.826 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.674 2.239 -5.114 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.401 2.517 -5.226 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.615 2.066 -7.662 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.466 0.768 -6.849 1.00 0.00 H new ATOM 114 N CYS A 18 -3.327 5.108 -4.040 1.00 0.00 N ATOM 115 CA CYS A 18 -3.431 5.922 -2.838 1.00 0.00 C ATOM 116 C CYS A 18 -3.711 7.387 -3.178 1.00 0.00 C ATOM 117 O CYS A 18 -2.848 8.047 -3.763 1.00 0.00 O ATOM 118 CB CYS A 18 -2.201 5.833 -1.988 1.00 0.00 C ATOM 119 SG CYS A 18 -2.533 6.790 -0.479 1.00 0.00 S ATOM 0 H CYS A 18 -2.414 4.682 -4.195 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.270 5.521 -2.270 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.974 4.795 -1.745 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.336 6.233 -2.517 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.043 6.163 0.549 1.00 0.00 H new ATOM 120 N PRO A 19 -4.872 7.942 -2.790 1.00 0.00 N ATOM 121 CA PRO A 19 -5.200 9.317 -3.105 1.00 0.00 C ATOM 122 C PRO A 19 -4.249 10.293 -2.410 1.00 0.00 C ATOM 123 O PRO A 19 -4.174 11.442 -2.840 1.00 0.00 O ATOM 124 CB PRO A 19 -6.653 9.507 -2.662 1.00 0.00 C ATOM 125 CG PRO A 19 -6.795 8.519 -1.506 1.00 0.00 C ATOM 126 CD PRO A 19 -5.896 7.359 -1.935 1.00 0.00 C ATOM 0 HA PRO A 19 -5.088 9.524 -4.169 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.846 10.531 -2.343 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -7.352 9.287 -3.469 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -6.470 8.954 -0.561 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -7.829 8.201 -1.372 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.450 6.870 -1.069 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.466 6.600 -2.471 1.00 0.00 H new ATOM 127 N VAL A 20 -3.527 9.865 -1.361 1.00 0.00 N ATOM 128 CA VAL A 20 -2.560 10.733 -0.690 1.00 0.00 C ATOM 129 C VAL A 20 -1.120 10.277 -0.947 1.00 0.00 C ATOM 130 O VAL A 20 -0.207 10.759 -0.283 1.00 0.00 O ATOM 131 CB VAL A 20 -2.909 10.888 0.803 1.00 0.00 C ATOM 132 CG1 VAL A 20 -4.247 11.620 0.973 1.00 0.00 C ATOM 133 CG2 VAL A 20 -2.975 9.545 1.536 1.00 0.00 C ATOM 0 H VAL A 20 -3.598 8.928 -0.965 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.626 11.731 -1.122 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.104 11.473 1.247 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.475 11.719 2.034 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.180 12.610 0.522 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.038 11.051 0.484 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.224 9.714 2.584 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.739 8.918 1.078 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.008 9.046 1.469 1.00 0.00 H new ATOM 134 N ASN A 21 -0.905 9.389 -1.932 1.00 0.00 N ATOM 135 CA ASN A 21 0.411 8.908 -2.351 1.00 0.00 C ATOM 136 C ASN A 21 1.310 8.577 -1.149 1.00 0.00 C ATOM 137 O ASN A 21 2.475 8.966 -1.095 1.00 0.00 O ATOM 138 CB ASN A 21 1.047 9.911 -3.330 1.00 0.00 C ATOM 139 CG ASN A 21 2.110 9.281 -4.235 1.00 0.00 C ATOM 140 OD1 ASN A 21 1.932 9.212 -5.446 1.00 0.00 O ATOM 141 ND2 ASN A 21 3.232 8.834 -3.680 1.00 0.00 N ATOM 0 H ASN A 21 -1.667 8.978 -2.471 1.00 0.00 H new ATOM 0 HA ASN A 21 0.290 7.965 -2.884 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.265 10.349 -3.950 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.498 10.725 -2.763 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.962 8.425 -4.264 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.363 8.900 -2.671 1.00 0.00 H new ATOM 142 N ALA A 22 0.772 7.829 -0.183 1.00 0.00 N ATOM 143 CA ALA A 22 1.482 7.427 1.024 1.00 0.00 C ATOM 144 C ALA A 22 2.458 6.280 0.760 1.00 0.00 C ATOM 145 O ALA A 22 3.157 5.857 1.676 1.00 0.00 O ATOM 146 CB ALA A 22 0.455 6.995 2.078 1.00 0.00 C ATOM 0 H ALA A 22 -0.186 7.482 -0.222 1.00 0.00 H new ATOM 0 HA ALA A 22 2.065 8.277 1.377 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.973 6.691 2.988 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.211 7.829 2.301 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.128 6.157 1.696 1.00 0.00 H new ATOM 147 N ILE A 23 2.456 5.722 -0.452 1.00 0.00 N ATOM 148 CA ILE A 23 3.077 4.444 -0.765 1.00 0.00 C ATOM 149 C ILE A 23 4.387 4.662 -1.523 1.00 0.00 C ATOM 150 O ILE A 23 4.489 5.587 -2.328 1.00 0.00 O ATOM 151 CB ILE A 23 2.059 3.603 -1.558 1.00 0.00 C ATOM 152 CG1 ILE A 23 0.943 3.149 -0.605 1.00 0.00 C ATOM 153 CG2 ILE A 23 2.689 2.384 -2.260 1.00 0.00 C ATOM 154 CD1 ILE A 23 -0.255 2.555 -1.343 1.00 0.00 C ATOM 0 H ILE A 23 2.011 6.160 -1.258 1.00 0.00 H new ATOM 0 HA ILE A 23 3.341 3.902 0.143 1.00 0.00 H new ATOM 0 HB ILE A 23 1.658 4.234 -2.352 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.342 2.408 0.088 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.612 3.999 -0.008 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.917 1.836 -2.800 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.452 2.722 -2.961 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.145 1.731 -1.516 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -1.013 2.251 -0.621 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.674 3.302 -2.017 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.066 1.687 -1.919 1.00 0.00 H new ATOM 155 N SER A 24 5.367 3.779 -1.305 1.00 0.00 N ATOM 156 CA SER A 24 6.546 3.569 -2.107 1.00 0.00 C ATOM 157 C SER A 24 7.176 2.230 -1.725 1.00 0.00 C ATOM 158 O SER A 24 6.765 1.627 -0.735 1.00 0.00 O ATOM 159 CB SER A 24 7.539 4.737 -1.995 1.00 0.00 C ATOM 160 OG SER A 24 7.142 5.812 -2.821 1.00 0.00 O ATOM 0 H SER A 24 5.341 3.153 -0.500 1.00 0.00 H new ATOM 0 HA SER A 24 6.259 3.534 -3.158 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.600 5.071 -0.959 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.536 4.402 -2.281 1.00 0.00 H new ATOM 0 HG SER A 24 6.164 5.838 -2.876 1.00 0.00 H new ATOM 161 N GLN A 25 8.133 1.731 -2.515 1.00 0.00 N ATOM 162 CA GLN A 25 8.846 0.514 -2.173 1.00 0.00 C ATOM 163 C GLN A 25 9.746 0.811 -0.977 1.00 0.00 C ATOM 164 O GLN A 25 10.547 1.741 -1.037 1.00 0.00 O ATOM 165 CB GLN A 25 9.590 -0.009 -3.400 1.00 0.00 C ATOM 166 CG GLN A 25 10.325 -1.323 -3.104 1.00 0.00 C ATOM 167 CD GLN A 25 11.053 -1.807 -4.349 1.00 0.00 C ATOM 168 OE1 GLN A 25 12.256 -2.041 -4.336 1.00 0.00 O ATOM 169 NE2 GLN A 25 10.335 -1.898 -5.462 1.00 0.00 N ATOM 0 H GLN A 25 8.425 2.158 -3.394 1.00 0.00 H new ATOM 0 HA GLN A 25 8.168 -0.286 -1.877 1.00 0.00 H new ATOM 0 HB2 GLN A 25 8.883 -0.164 -4.215 1.00 0.00 H new ATOM 0 HB3 GLN A 25 10.306 0.740 -3.737 1.00 0.00 H new ATOM 0 HG2 GLN A 25 11.036 -1.176 -2.292 1.00 0.00 H new ATOM 0 HG3 GLN A 25 9.614 -2.080 -2.772 1.00 0.00 H new ATOM 0 HE21 GLN A 25 9.335 -1.697 -5.442 1.00 0.00 H new ATOM 0 HE22 GLN A 25 10.783 -2.169 -6.337 1.00 0.00 H new ATOM 170 N GLY A 26 9.568 0.069 0.119 1.00 0.00 N ATOM 171 CA GLY A 26 10.229 0.386 1.377 1.00 0.00 C ATOM 172 C GLY A 26 11.556 -0.343 1.479 1.00 0.00 C ATOM 173 O GLY A 26 12.613 0.281 1.528 1.00 0.00 O ATOM 0 H GLY A 26 8.969 -0.756 0.155 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.392 1.461 1.448 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.588 0.105 2.212 1.00 0.00 H new ATOM 174 N ASP A 27 11.471 -1.672 1.537 1.00 0.00 N ATOM 175 CA ASP A 27 12.621 -2.553 1.676 1.00 0.00 C ATOM 176 C ASP A 27 12.708 -3.378 0.398 1.00 0.00 C ATOM 177 O ASP A 27 13.570 -3.170 -0.451 1.00 0.00 O ATOM 178 CB ASP A 27 12.418 -3.417 2.932 1.00 0.00 C ATOM 179 CG ASP A 27 13.292 -4.661 2.912 1.00 0.00 C ATOM 180 OD1 ASP A 27 14.508 -4.509 3.149 1.00 0.00 O ATOM 181 OD2 ASP A 27 12.715 -5.734 2.634 1.00 0.00 O ATOM 0 H ASP A 27 10.583 -2.171 1.487 1.00 0.00 H new ATOM 0 HA ASP A 27 13.559 -2.013 1.804 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.647 -2.827 3.819 1.00 0.00 H new ATOM 0 HB3 ASP A 27 11.371 -3.710 3.006 1.00 0.00 H new ATOM 182 N SER A 28 11.743 -4.279 0.265 1.00 0.00 N ATOM 183 CA SER A 28 11.578 -5.215 -0.827 1.00 0.00 C ATOM 184 C SER A 28 10.240 -4.919 -1.495 1.00 0.00 C ATOM 185 O SER A 28 10.161 -4.642 -2.693 1.00 0.00 O ATOM 186 CB SER A 28 11.578 -6.620 -0.215 1.00 0.00 C ATOM 187 OG SER A 28 10.843 -6.603 0.998 1.00 0.00 O ATOM 0 H SER A 28 11.009 -4.377 0.966 1.00 0.00 H new ATOM 0 HA SER A 28 12.371 -5.136 -1.570 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.136 -7.332 -0.911 1.00 0.00 H new ATOM 0 HB3 SER A 28 12.601 -6.948 -0.029 1.00 0.00 H new ATOM 0 HG SER A 28 11.421 -6.293 1.726 1.00 0.00 H new ATOM 188 N ILE A 29 9.178 -5.000 -0.695 1.00 0.00 N ATOM 189 CA ILE A 29 7.814 -4.821 -1.152 1.00 0.00 C ATOM 190 C ILE A 29 7.356 -3.373 -0.949 1.00 0.00 C ATOM 191 O ILE A 29 8.148 -2.508 -0.549 1.00 0.00 O ATOM 192 CB ILE A 29 6.940 -5.835 -0.410 1.00 0.00 C ATOM 193 CG1 ILE A 29 6.748 -5.395 1.057 1.00 0.00 C ATOM 194 CG2 ILE A 29 7.480 -7.260 -0.627 1.00 0.00 C ATOM 195 CD1 ILE A 29 6.920 -6.532 2.046 1.00 0.00 C ATOM 0 H ILE A 29 9.250 -5.195 0.304 1.00 0.00 H new ATOM 0 HA ILE A 29 7.732 -5.004 -2.223 1.00 0.00 H new ATOM 0 HB ILE A 29 5.931 -5.863 -0.821 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.464 -4.607 1.290 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.753 -4.967 1.174 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.850 -7.973 -0.094 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.472 -7.494 -1.692 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.500 -7.324 -0.249 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.773 -6.158 3.059 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.187 -7.311 1.836 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.924 -6.945 1.954 1.00 0.00 H new ATOM 196 N PHE A 30 6.076 -3.100 -1.219 1.00 0.00 N ATOM 197 CA PHE A 30 5.549 -1.759 -1.028 1.00 0.00 C ATOM 198 C PHE A 30 5.266 -1.482 0.447 1.00 0.00 C ATOM 199 O PHE A 30 5.046 -2.398 1.232 1.00 0.00 O ATOM 200 CB PHE A 30 4.391 -1.477 -1.987 1.00 0.00 C ATOM 201 CG PHE A 30 4.913 -1.143 -3.375 1.00 0.00 C ATOM 202 CD1 PHE A 30 5.357 -2.175 -4.221 1.00 0.00 C ATOM 203 CD2 PHE A 30 5.224 0.192 -3.691 1.00 0.00 C ATOM 204 CE1 PHE A 30 6.145 -1.877 -5.348 1.00 0.00 C ATOM 205 CE2 PHE A 30 5.973 0.495 -4.840 1.00 0.00 C ATOM 206 CZ PHE A 30 6.458 -0.540 -5.652 1.00 0.00 C ATOM 0 H PHE A 30 5.401 -3.782 -1.565 1.00 0.00 H new ATOM 0 HA PHE A 30 6.310 -1.028 -1.300 1.00 0.00 H new ATOM 0 HB2 PHE A 30 3.735 -2.346 -2.039 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.792 -0.648 -1.609 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.092 -3.200 -4.005 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.885 0.989 -3.046 1.00 0.00 H new ATOM 0 HE1 PHE A 30 6.509 -2.674 -5.979 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.175 1.524 -5.098 1.00 0.00 H new ATOM 0 HZ PHE A 30 7.072 -0.311 -6.511 1.00 0.00 H new ATOM 207 N VAL A 31 5.364 -0.209 0.831 1.00 0.00 N ATOM 208 CA VAL A 31 5.325 0.278 2.188 1.00 0.00 C ATOM 209 C VAL A 31 4.551 1.597 2.183 1.00 0.00 C ATOM 210 O VAL A 31 4.660 2.364 1.228 1.00 0.00 O ATOM 211 CB VAL A 31 6.788 0.419 2.659 1.00 0.00 C ATOM 212 CG1 VAL A 31 7.215 1.844 3.038 1.00 0.00 C ATOM 213 CG2 VAL A 31 7.014 -0.547 3.813 1.00 0.00 C ATOM 0 H VAL A 31 5.479 0.545 0.154 1.00 0.00 H new ATOM 0 HA VAL A 31 4.816 -0.391 2.882 1.00 0.00 H new ATOM 0 HB VAL A 31 7.422 0.173 1.807 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.258 1.839 3.355 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.102 2.500 2.175 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.589 2.207 3.854 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.043 -0.463 4.161 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.334 -0.304 4.629 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.827 -1.567 3.476 1.00 0.00 H new ATOM 214 N ILE A 32 3.761 1.824 3.235 1.00 0.00 N ATOM 215 CA ILE A 32 2.948 3.001 3.482 1.00 0.00 C ATOM 216 C ILE A 32 3.627 3.885 4.530 1.00 0.00 C ATOM 217 O ILE A 32 4.092 3.377 5.550 1.00 0.00 O ATOM 218 CB ILE A 32 1.579 2.510 3.993 1.00 0.00 C ATOM 219 CG1 ILE A 32 0.808 1.930 2.804 1.00 0.00 C ATOM 220 CG2 ILE A 32 0.765 3.622 4.663 1.00 0.00 C ATOM 221 CD1 ILE A 32 -0.492 1.223 3.191 1.00 0.00 C ATOM 0 H ILE A 32 3.672 1.138 3.985 1.00 0.00 H new ATOM 0 HA ILE A 32 2.824 3.592 2.575 1.00 0.00 H new ATOM 0 HB ILE A 32 1.746 1.751 4.758 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.578 2.735 2.106 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.450 1.225 2.277 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.189 3.220 5.003 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.318 4.015 5.516 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.586 4.424 3.947 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.979 0.840 2.294 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.269 0.395 3.864 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.155 1.929 3.691 1.00 0.00 H new ATOM 222 N ASP A 33 3.606 5.206 4.334 1.00 0.00 N ATOM 223 CA ASP A 33 3.797 6.172 5.385 1.00 0.00 C ATOM 224 C ASP A 33 2.560 6.110 6.276 1.00 0.00 C ATOM 225 O ASP A 33 1.518 6.657 5.914 1.00 0.00 O ATOM 226 CB ASP A 33 3.751 7.553 4.750 1.00 0.00 C ATOM 227 CG ASP A 33 4.983 8.115 4.082 1.00 0.00 C ATOM 228 OD1 ASP A 33 6.038 7.448 4.089 1.00 0.00 O ATOM 229 OD2 ASP A 33 4.804 9.256 3.597 1.00 0.00 O ATOM 0 H ASP A 33 3.452 5.628 3.418 1.00 0.00 H new ATOM 0 HA ASP A 33 4.726 5.984 5.923 1.00 0.00 H new ATOM 0 HB2 ASP A 33 2.955 7.542 4.006 1.00 0.00 H new ATOM 0 HB3 ASP A 33 3.452 8.258 5.526 1.00 0.00 H new ATOM 230 N ALA A 34 2.630 5.471 7.438 1.00 0.00 N ATOM 231 CA ALA A 34 1.455 5.394 8.296 1.00 0.00 C ATOM 232 C ALA A 34 0.984 6.772 8.761 1.00 0.00 C ATOM 233 O ALA A 34 -0.211 6.985 8.927 1.00 0.00 O ATOM 234 CB ALA A 34 1.760 4.487 9.488 1.00 0.00 C ATOM 0 H ALA A 34 3.465 5.010 7.801 1.00 0.00 H new ATOM 0 HA ALA A 34 0.636 4.970 7.715 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.883 4.427 10.133 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.017 3.490 9.130 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.598 4.897 10.052 1.00 0.00 H new ATOM 235 N ASP A 35 1.911 7.711 8.955 1.00 0.00 N ATOM 236 CA ASP A 35 1.581 9.084 9.295 1.00 0.00 C ATOM 237 C ASP A 35 0.731 9.731 8.196 1.00 0.00 C ATOM 238 O ASP A 35 -0.195 10.491 8.470 1.00 0.00 O ATOM 239 CB ASP A 35 2.899 9.830 9.504 1.00 0.00 C ATOM 240 CG ASP A 35 2.677 11.143 10.241 1.00 0.00 C ATOM 241 OD1 ASP A 35 2.395 11.062 11.456 1.00 0.00 O ATOM 242 OD2 ASP A 35 2.816 12.198 9.587 1.00 0.00 O ATOM 0 H ASP A 35 2.913 7.534 8.879 1.00 0.00 H new ATOM 0 HA ASP A 35 0.983 9.123 10.206 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.588 9.204 10.070 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.366 10.026 8.539 1.00 0.00 H new ATOM 243 N THR A 36 1.044 9.397 6.942 1.00 0.00 N ATOM 244 CA THR A 36 0.377 9.935 5.764 1.00 0.00 C ATOM 245 C THR A 36 -0.953 9.211 5.519 1.00 0.00 C ATOM 246 O THR A 36 -1.935 9.859 5.165 1.00 0.00 O ATOM 247 CB THR A 36 1.318 9.814 4.555 1.00 0.00 C ATOM 248 OG1 THR A 36 2.595 10.355 4.859 1.00 0.00 O ATOM 249 CG2 THR A 36 0.809 10.486 3.285 1.00 0.00 C ATOM 0 H THR A 36 1.784 8.731 6.717 1.00 0.00 H new ATOM 0 HA THR A 36 0.144 10.988 5.922 1.00 0.00 H new ATOM 0 HB THR A 36 1.374 8.744 4.356 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.260 9.992 4.238 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.537 10.350 2.485 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.141 10.038 2.992 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.667 11.551 3.469 1.00 0.00 H new ATOM 250 N CYS A 37 -0.999 7.876 5.650 1.00 0.00 N ATOM 251 CA CYS A 37 -2.240 7.135 5.395 1.00 0.00 C ATOM 252 C CYS A 37 -3.380 7.607 6.311 1.00 0.00 C ATOM 253 O CYS A 37 -3.226 7.649 7.531 1.00 0.00 O ATOM 254 CB CYS A 37 -2.009 5.662 5.571 1.00 0.00 C ATOM 255 SG CYS A 37 -3.560 4.730 5.414 1.00 0.00 S ATOM 0 H CYS A 37 -0.205 7.298 5.926 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.539 7.331 4.365 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.294 5.312 4.826 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.567 5.475 6.550 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.322 3.462 5.570 1.00 0.00 H new ATOM 256 N ILE A 38 -4.531 7.954 5.722 1.00 0.00 N ATOM 257 CA ILE A 38 -5.699 8.488 6.420 1.00 0.00 C ATOM 258 C ILE A 38 -6.777 7.416 6.651 1.00 0.00 C ATOM 259 O ILE A 38 -7.961 7.744 6.704 1.00 0.00 O ATOM 260 CB ILE A 38 -6.254 9.697 5.636 1.00 0.00 C ATOM 261 CG1 ILE A 38 -6.615 9.305 4.191 1.00 0.00 C ATOM 262 CG2 ILE A 38 -5.249 10.858 5.643 1.00 0.00 C ATOM 263 CD1 ILE A 38 -7.555 10.308 3.521 1.00 0.00 C ATOM 0 H ILE A 38 -4.676 7.867 4.716 1.00 0.00 H new ATOM 0 HA ILE A 38 -5.389 8.820 7.411 1.00 0.00 H new ATOM 0 HB ILE A 38 -7.166 10.026 6.134 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -5.701 9.222 3.603 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -7.083 8.321 4.193 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -5.661 11.699 5.085 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.055 11.165 6.671 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -4.317 10.536 5.178 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -7.774 9.979 2.505 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -8.483 10.373 4.089 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -7.079 11.288 3.490 1.00 0.00 H new ATOM 264 N ASP A 39 -6.384 6.142 6.773 1.00 0.00 N ATOM 265 CA ASP A 39 -7.279 5.008 7.015 1.00 0.00 C ATOM 266 C ASP A 39 -8.445 4.983 6.019 1.00 0.00 C ATOM 267 O ASP A 39 -9.600 4.803 6.408 1.00 0.00 O ATOM 268 CB ASP A 39 -7.787 4.997 8.470 1.00 0.00 C ATOM 269 CG ASP A 39 -6.698 4.644 9.456 1.00 0.00 C ATOM 270 OD1 ASP A 39 -6.478 3.434 9.696 1.00 0.00 O ATOM 271 OD2 ASP A 39 -6.009 5.563 9.953 1.00 0.00 O ATOM 0 H ASP A 39 -5.405 5.866 6.704 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.699 4.099 6.858 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -8.194 5.977 8.718 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.603 4.280 8.562 1.00 0.00 H new ATOM 272 N CYS A 40 -8.150 5.145 4.726 1.00 0.00 N ATOM 273 CA CYS A 40 -9.159 4.989 3.681 1.00 0.00 C ATOM 274 C CYS A 40 -9.261 3.505 3.276 1.00 0.00 C ATOM 275 O CYS A 40 -8.831 2.642 4.040 1.00 0.00 O ATOM 276 CB CYS A 40 -8.973 6.023 2.589 1.00 0.00 C ATOM 277 SG CYS A 40 -8.131 5.445 1.098 1.00 0.00 S ATOM 0 H CYS A 40 -7.220 5.384 4.381 1.00 0.00 H new ATOM 0 HA CYS A 40 -10.161 5.222 4.041 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.953 6.405 2.305 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -8.411 6.861 3.000 1.00 0.00 H new ATOM 0 HG CYS A 40 -8.039 6.422 0.245 1.00 0.00 H new ATOM 278 N GLY A 41 -9.885 3.169 2.142 1.00 0.00 N ATOM 279 CA GLY A 41 -10.087 1.790 1.709 1.00 0.00 C ATOM 280 C GLY A 41 -9.273 1.398 0.472 1.00 0.00 C ATOM 281 O GLY A 41 -8.999 0.212 0.277 1.00 0.00 O ATOM 0 H GLY A 41 -10.267 3.858 1.494 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.827 1.121 2.529 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -11.145 1.638 1.498 1.00 0.00 H new ATOM 282 N ASN A 42 -8.960 2.356 -0.411 1.00 0.00 N ATOM 283 CA ASN A 42 -8.725 2.041 -1.821 1.00 0.00 C ATOM 284 C ASN A 42 -7.654 0.969 -2.020 1.00 0.00 C ATOM 285 O ASN A 42 -7.924 -0.065 -2.626 1.00 0.00 O ATOM 286 CB ASN A 42 -8.418 3.293 -2.658 1.00 0.00 C ATOM 287 CG ASN A 42 -8.372 2.935 -4.149 1.00 0.00 C ATOM 288 OD1 ASN A 42 -9.073 2.026 -4.585 1.00 0.00 O ATOM 289 ND2 ASN A 42 -7.557 3.624 -4.937 1.00 0.00 N ATOM 0 H ASN A 42 -8.865 3.344 -0.175 1.00 0.00 H new ATOM 0 HA ASN A 42 -9.663 1.625 -2.187 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -9.180 4.053 -2.482 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -7.464 3.721 -2.350 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.502 3.403 -5.931 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -6.986 4.374 -4.549 1.00 0.00 H new ATOM 290 N CYS A 43 -6.450 1.189 -1.489 1.00 0.00 N ATOM 291 CA CYS A 43 -5.358 0.234 -1.635 1.00 0.00 C ATOM 292 C CYS A 43 -5.788 -1.164 -1.174 1.00 0.00 C ATOM 293 O CYS A 43 -5.566 -2.153 -1.879 1.00 0.00 O ATOM 294 CB CYS A 43 -4.086 0.702 -0.962 1.00 0.00 C ATOM 295 SG CYS A 43 -4.237 0.853 0.840 1.00 0.00 S ATOM 0 H CYS A 43 -6.209 2.023 -0.953 1.00 0.00 H new ATOM 0 HA CYS A 43 -5.121 0.168 -2.697 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.283 0.003 -1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.798 1.668 -1.377 1.00 0.00 H new ATOM 0 HG CYS A 43 -3.106 1.256 1.338 1.00 0.00 H new ATOM 296 N ALA A 44 -6.454 -1.259 -0.019 1.00 0.00 N ATOM 297 CA ALA A 44 -6.919 -2.532 0.509 1.00 0.00 C ATOM 298 C ALA A 44 -7.908 -3.176 -0.458 1.00 0.00 C ATOM 299 O ALA A 44 -7.848 -4.379 -0.694 1.00 0.00 O ATOM 300 CB ALA A 44 -7.528 -2.345 1.902 1.00 0.00 C ATOM 0 H ALA A 44 -6.682 -0.457 0.568 1.00 0.00 H new ATOM 0 HA ALA A 44 -6.068 -3.206 0.611 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -7.871 -3.308 2.282 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.775 -1.936 2.576 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.372 -1.658 1.841 1.00 0.00 H new ATOM 301 N ASN A 45 -8.807 -2.370 -1.030 1.00 0.00 N ATOM 302 CA ASN A 45 -9.744 -2.847 -2.036 1.00 0.00 C ATOM 303 C ASN A 45 -9.019 -3.380 -3.277 1.00 0.00 C ATOM 304 O ASN A 45 -9.373 -4.452 -3.762 1.00 0.00 O ATOM 305 CB ASN A 45 -10.760 -1.757 -2.393 1.00 0.00 C ATOM 306 CG ASN A 45 -11.712 -2.231 -3.485 1.00 0.00 C ATOM 307 OD1 ASN A 45 -12.696 -2.908 -3.209 1.00 0.00 O ATOM 308 ND2 ASN A 45 -11.441 -1.870 -4.736 1.00 0.00 N ATOM 0 H ASN A 45 -8.901 -1.379 -0.808 1.00 0.00 H new ATOM 0 HA ASN A 45 -10.294 -3.686 -1.610 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -11.329 -1.481 -1.505 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -10.235 -0.862 -2.727 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -12.059 -2.157 -5.495 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.615 -1.306 -4.937 1.00 0.00 H new ATOM 309 N VAL A 46 -8.040 -2.647 -3.823 1.00 0.00 N ATOM 310 CA VAL A 46 -7.410 -3.081 -5.072 1.00 0.00 C ATOM 311 C VAL A 46 -6.553 -4.334 -4.884 1.00 0.00 C ATOM 312 O VAL A 46 -6.514 -5.180 -5.776 1.00 0.00 O ATOM 313 CB VAL A 46 -6.598 -1.979 -5.787 1.00 0.00 C ATOM 314 CG1 VAL A 46 -7.292 -0.615 -5.778 1.00 0.00 C ATOM 315 CG2 VAL A 46 -5.150 -1.842 -5.292 1.00 0.00 C ATOM 0 H VAL A 46 -7.677 -1.777 -3.433 1.00 0.00 H new ATOM 0 HA VAL A 46 -8.247 -3.324 -5.726 1.00 0.00 H new ATOM 0 HB VAL A 46 -6.550 -2.327 -6.819 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -6.669 0.114 -6.296 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -8.255 -0.693 -6.283 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -7.447 -0.293 -4.748 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -4.650 -1.047 -5.845 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.150 -1.600 -4.229 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -4.621 -2.782 -5.450 1.00 0.00 H new ATOM 316 N CYS A 47 -5.782 -4.396 -3.792 1.00 0.00 N ATOM 317 CA CYS A 47 -4.634 -5.296 -3.723 1.00 0.00 C ATOM 318 C CYS A 47 -5.021 -6.755 -4.004 1.00 0.00 C ATOM 319 O CYS A 47 -5.836 -7.305 -3.257 1.00 0.00 O ATOM 320 CB CYS A 47 -3.972 -5.209 -2.382 1.00 0.00 C ATOM 321 SG CYS A 47 -2.555 -6.344 -2.391 1.00 0.00 S ATOM 0 H CYS A 47 -5.933 -3.837 -2.952 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.939 -4.974 -4.498 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -3.644 -4.189 -2.183 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -4.673 -5.478 -1.591 1.00 0.00 H new ATOM 0 HG CYS A 47 -1.496 -5.719 -1.971 1.00 0.00 H new ATOM 322 N PRO A 48 -4.436 -7.405 -5.030 1.00 0.00 N ATOM 323 CA PRO A 48 -4.704 -8.791 -5.392 1.00 0.00 C ATOM 324 C PRO A 48 -4.833 -9.756 -4.210 1.00 0.00 C ATOM 325 O PRO A 48 -5.661 -10.663 -4.262 1.00 0.00 O ATOM 326 CB PRO A 48 -3.553 -9.199 -6.316 1.00 0.00 C ATOM 327 CG PRO A 48 -3.216 -7.891 -7.028 1.00 0.00 C ATOM 328 CD PRO A 48 -3.453 -6.839 -5.946 1.00 0.00 C ATOM 0 HA PRO A 48 -5.681 -8.854 -5.871 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -2.702 -9.586 -5.756 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -3.853 -9.977 -7.018 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -2.186 -7.879 -7.384 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -3.855 -7.728 -7.896 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -2.526 -6.603 -5.424 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -3.818 -5.909 -6.382 1.00 0.00 H new ATOM 329 N VAL A 49 -4.006 -9.588 -3.171 1.00 0.00 N ATOM 330 CA VAL A 49 -3.994 -10.466 -2.004 1.00 0.00 C ATOM 331 C VAL A 49 -4.303 -9.713 -0.703 1.00 0.00 C ATOM 332 O VAL A 49 -4.035 -10.235 0.377 1.00 0.00 O ATOM 333 CB VAL A 49 -2.657 -11.230 -1.940 1.00 0.00 C ATOM 334 CG1 VAL A 49 -2.443 -12.074 -3.204 1.00 0.00 C ATOM 335 CG2 VAL A 49 -1.459 -10.293 -1.747 1.00 0.00 C ATOM 0 H VAL A 49 -3.323 -8.832 -3.120 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.798 -11.194 -2.114 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.720 -11.885 -1.071 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.492 -12.602 -3.132 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -3.253 -12.797 -3.300 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.431 -11.423 -4.078 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -0.541 -10.879 -1.708 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.407 -9.592 -2.580 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.576 -9.740 -0.815 1.00 0.00 H new ATOM 336 N GLY A 50 -4.881 -8.507 -0.782 1.00 0.00 N ATOM 337 CA GLY A 50 -5.285 -7.749 0.399 1.00 0.00 C ATOM 338 C GLY A 50 -4.139 -7.542 1.396 1.00 0.00 C ATOM 339 O GLY A 50 -4.325 -7.685 2.601 1.00 0.00 O ATOM 0 H GLY A 50 -5.079 -8.035 -1.664 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -5.669 -6.777 0.087 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -6.103 -8.270 0.897 1.00 0.00 H new ATOM 340 N ALA A 51 -2.954 -7.189 0.897 1.00 0.00 N ATOM 341 CA ALA A 51 -1.760 -6.933 1.687 1.00 0.00 C ATOM 342 C ALA A 51 -1.771 -5.607 2.467 1.00 0.00 C ATOM 343 O ALA A 51 -1.061 -5.522 3.469 1.00 0.00 O ATOM 344 CB ALA A 51 -0.521 -7.035 0.798 1.00 0.00 C ATOM 0 H ALA A 51 -2.799 -7.071 -0.104 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.738 -7.704 2.457 1.00 0.00 H new ATOM 0 HB1 ALA A 51 0.371 -6.842 1.394 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.462 -8.035 0.369 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -0.587 -6.300 -0.004 1.00 0.00 H new ATOM 345 N PRO A 52 -2.514 -4.562 2.054 1.00 0.00 N ATOM 346 CA PRO A 52 -2.720 -3.369 2.862 1.00 0.00 C ATOM 347 C PRO A 52 -3.432 -3.720 4.171 1.00 0.00 C ATOM 348 O PRO A 52 -4.658 -3.700 4.255 1.00 0.00 O ATOM 349 CB PRO A 52 -3.478 -2.375 1.983 1.00 0.00 C ATOM 350 CG PRO A 52 -3.056 -2.810 0.582 1.00 0.00 C ATOM 351 CD PRO A 52 -3.024 -4.327 0.719 1.00 0.00 C ATOM 0 HA PRO A 52 -1.782 -2.913 3.177 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -4.557 -2.444 2.125 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -3.194 -1.344 2.194 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -3.766 -2.484 -0.178 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.083 -2.405 0.304 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -4.017 -4.758 0.593 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -2.382 -4.780 -0.036 1.00 0.00 H new ATOM 352 N VAL A 53 -2.639 -4.070 5.182 1.00 0.00 N ATOM 353 CA VAL A 53 -3.001 -4.550 6.496 1.00 0.00 C ATOM 354 C VAL A 53 -1.740 -4.344 7.327 1.00 0.00 C ATOM 355 O VAL A 53 -0.650 -4.146 6.760 1.00 0.00 O ATOM 356 CB VAL A 53 -3.496 -6.015 6.568 1.00 0.00 C ATOM 357 CG1 VAL A 53 -4.697 -6.305 5.665 1.00 0.00 C ATOM 358 CG2 VAL A 53 -2.400 -7.055 6.326 1.00 0.00 C ATOM 0 H VAL A 53 -1.625 -4.015 5.081 1.00 0.00 H new ATOM 0 HA VAL A 53 -3.870 -4.001 6.860 1.00 0.00 H new ATOM 0 HB VAL A 53 -3.823 -6.116 7.603 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.987 -7.351 5.769 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -5.532 -5.667 5.954 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -4.429 -6.105 4.628 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -2.827 -8.056 6.393 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.972 -6.909 5.334 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -1.619 -6.942 7.078 1.00 0.00 H new ATOM 359 N GLN A 54 -1.986 -4.327 8.640 1.00 0.00 N ATOM 360 CA GLN A 54 -1.564 -3.310 9.590 1.00 0.00 C ATOM 361 C GLN A 54 -0.216 -3.569 10.263 1.00 0.00 C ATOM 362 O GLN A 54 0.370 -4.645 10.138 1.00 0.00 O ATOM 363 CB GLN A 54 -2.726 -3.132 10.588 1.00 0.00 C ATOM 364 CG GLN A 54 -2.678 -1.877 11.472 1.00 0.00 C ATOM 365 CD GLN A 54 -4.066 -1.517 11.992 1.00 0.00 C ATOM 366 OE1 GLN A 54 -4.787 -2.362 12.514 1.00 0.00 O ATOM 367 NE2 GLN A 54 -4.472 -0.263 11.827 1.00 0.00 N ATOM 0 H GLN A 54 -2.519 -5.072 9.089 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.364 -2.382 9.055 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.660 -3.119 10.027 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -2.756 -4.007 11.237 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -2.004 -2.046 12.312 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -2.272 -1.042 10.901 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.853 0.420 11.390 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -5.403 0.017 12.137 1.00 0.00 H new ATOM 368 N GLU A 55 0.244 -2.535 10.966 1.00 0.00 N ATOM 369 CA GLU A 55 1.385 -2.598 11.877 1.00 0.00 C ATOM 370 C GLU A 55 0.946 -3.258 13.192 1.00 0.00 C ATOM 371 O GLU A 55 -0.279 -3.296 13.445 1.00 0.00 O ATOM 372 CB GLU A 55 1.880 -1.178 12.213 1.00 0.00 C ATOM 373 CG GLU A 55 2.280 -0.277 11.031 1.00 0.00 C ATOM 374 CD GLU A 55 3.596 -0.653 10.364 1.00 0.00 C ATOM 375 OE1 GLU A 55 4.262 -1.626 10.784 1.00 0.00 O ATOM 376 OE2 GLU A 55 3.932 -0.036 9.329 1.00 0.00 O ATOM 377 OXT GLU A 55 1.848 -3.696 13.938 1.00 0.00 O ATOM 0 H GLU A 55 -0.177 -1.607 10.916 1.00 0.00 H new ATOM 0 HA GLU A 55 2.180 -3.168 11.396 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.096 -0.671 12.775 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.740 -1.268 12.876 1.00 0.00 H new ATOM 0 HG2 GLU A 55 1.487 -0.308 10.283 1.00 0.00 H new ATOM 0 HG3 GLU A 55 2.347 0.753 11.383 1.00 0.00 H new