USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 207 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 1 GLY H1 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD Set 1.1: A 14 LYS NZ :NH3+ -179:sc= 0.481 (180deg=0.428) USER MOD Set 1.2: A 16 TYR OH : rot 180:sc= 0.00228 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0483 (180deg=-0.0483) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 28:sc= 1.18 USER MOD Single : A 12 LYS NZ :NH3+ -115:sc= 0.602 (180deg=-1.06) USER MOD Single : A 17 THR OG1 : rot 71:sc= 1.25 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot -41:sc= -0.222 USER MOD Single : A 30 LYS NZ :NH3+ 135:sc= 0.789 (180deg=-0.275) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.0804 F(o=-1.7!,f=-0.08) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.943 3.540 2.972 1.00 0.00 N ATOM 2 CA GLY A 1 3.993 4.453 1.846 1.00 0.00 C ATOM 3 C GLY A 1 4.633 3.843 0.609 1.00 0.00 C ATOM 4 O GLY A 1 4.283 4.203 -0.517 1.00 0.00 O ATOM 0 H2 GLY A 1 3.497 4.013 3.783 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.981 4.775 1.602 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.550 5.344 2.134 1.00 0.00 H new ATOM 8 N SER A 2 5.572 2.929 0.806 1.00 0.00 N ATOM 9 CA SER A 2 6.256 2.294 -0.311 1.00 0.00 C ATOM 10 C SER A 2 5.536 1.023 -0.754 1.00 0.00 C ATOM 11 O SER A 2 5.571 0.000 -0.068 1.00 0.00 O ATOM 12 CB SER A 2 7.705 1.978 0.069 1.00 0.00 C ATOM 13 OG SER A 2 8.432 1.471 -1.041 1.00 0.00 O ATOM 0 H SER A 2 5.877 2.611 1.726 1.00 0.00 H new ATOM 0 HA SER A 2 6.250 2.991 -1.149 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.190 2.880 0.442 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.720 1.249 0.879 1.00 0.00 H new ATOM 0 HG SER A 2 9.354 1.280 -0.769 1.00 0.00 H new ATOM 19 N ILE A 3 4.895 1.087 -1.915 1.00 0.00 N ATOM 20 CA ILE A 3 4.177 -0.062 -2.461 1.00 0.00 C ATOM 21 C ILE A 3 5.136 -1.196 -2.852 1.00 0.00 C ATOM 22 O ILE A 3 4.930 -2.337 -2.441 1.00 0.00 O ATOM 23 CB ILE A 3 3.314 0.321 -3.684 1.00 0.00 C ATOM 24 CG1 ILE A 3 2.274 1.372 -3.289 1.00 0.00 C ATOM 25 CG2 ILE A 3 2.632 -0.913 -4.266 1.00 0.00 C ATOM 26 CD1 ILE A 3 1.352 1.770 -4.419 1.00 0.00 C ATOM 0 H ILE A 3 4.857 1.923 -2.498 1.00 0.00 H new ATOM 0 HA ILE A 3 3.518 -0.412 -1.666 1.00 0.00 H new ATOM 0 HB ILE A 3 3.965 0.745 -4.449 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.676 0.986 -2.463 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.789 2.260 -2.922 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.029 -0.624 -5.126 1.00 0.00 H new ATOM 0 HG22 ILE A 3 3.388 -1.633 -4.579 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.991 -1.365 -3.509 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.643 2.518 -4.064 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.939 2.187 -5.238 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.809 0.893 -4.771 1.00 0.00 H new ATOM 38 N PRO A 4 6.197 -0.912 -3.652 1.00 0.00 N ATOM 39 CA PRO A 4 7.165 -1.935 -4.082 1.00 0.00 C ATOM 40 C PRO A 4 7.777 -2.699 -2.912 1.00 0.00 C ATOM 41 O PRO A 4 8.092 -3.880 -3.036 1.00 0.00 O ATOM 42 CB PRO A 4 8.250 -1.138 -4.824 1.00 0.00 C ATOM 43 CG PRO A 4 8.015 0.288 -4.462 1.00 0.00 C ATOM 44 CD PRO A 4 6.542 0.407 -4.214 1.00 0.00 C ATOM 0 HA PRO A 4 6.685 -2.696 -4.697 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.247 -1.460 -4.524 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.178 -1.286 -5.901 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.585 0.566 -3.575 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.332 0.953 -5.265 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.313 1.215 -3.519 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.992 0.611 -5.133 1.00 0.00 H new ATOM 52 N ALA A 5 7.940 -2.020 -1.782 1.00 0.00 N ATOM 53 CA ALA A 5 8.508 -2.639 -0.592 1.00 0.00 C ATOM 54 C ALA A 5 7.596 -3.743 -0.066 1.00 0.00 C ATOM 55 O ALA A 5 8.063 -4.785 0.386 1.00 0.00 O ATOM 56 CB ALA A 5 8.753 -1.595 0.486 1.00 0.00 C ATOM 0 H ALA A 5 7.686 -1.039 -1.666 1.00 0.00 H new ATOM 0 HA ALA A 5 9.463 -3.087 -0.866 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.177 -2.075 1.368 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.448 -0.843 0.113 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.810 -1.118 0.751 1.00 0.00 H new ATOM 62 N CYS A 6 6.293 -3.504 -0.128 1.00 0.00 N ATOM 63 CA CYS A 6 5.320 -4.484 0.336 1.00 0.00 C ATOM 64 C CYS A 6 5.073 -5.540 -0.736 1.00 0.00 C ATOM 65 O CYS A 6 5.100 -6.737 -0.458 1.00 0.00 O ATOM 66 CB CYS A 6 4.004 -3.804 0.718 1.00 0.00 C ATOM 67 SG CYS A 6 2.877 -4.865 1.678 1.00 0.00 S ATOM 0 H CYS A 6 5.886 -2.643 -0.494 1.00 0.00 H new ATOM 0 HA CYS A 6 5.727 -4.972 1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.224 -2.907 1.297 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.497 -3.480 -0.191 1.00 0.00 H new ATOM 72 N GLY A 7 4.831 -5.080 -1.963 1.00 0.00 N ATOM 73 CA GLY A 7 4.575 -5.986 -3.068 1.00 0.00 C ATOM 74 C GLY A 7 3.282 -6.756 -2.883 1.00 0.00 C ATOM 75 O GLY A 7 3.218 -7.954 -3.156 1.00 0.00 O ATOM 0 H GLY A 7 4.808 -4.091 -2.210 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.530 -5.420 -3.998 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.404 -6.687 -3.162 1.00 0.00 H new ATOM 79 N GLU A 8 2.253 -6.067 -2.408 1.00 0.00 N ATOM 80 CA GLU A 8 0.963 -6.693 -2.165 1.00 0.00 C ATOM 81 C GLU A 8 -0.184 -5.765 -2.564 1.00 0.00 C ATOM 82 O GLU A 8 -0.118 -4.551 -2.365 1.00 0.00 O ATOM 83 CB GLU A 8 0.840 -7.059 -0.683 1.00 0.00 C ATOM 84 CG GLU A 8 -0.477 -7.722 -0.319 1.00 0.00 C ATOM 85 CD GLU A 8 -0.705 -7.771 1.176 1.00 0.00 C ATOM 86 OE1 GLU A 8 0.065 -8.450 1.882 1.00 0.00 O ATOM 87 OE2 GLU A 8 -1.651 -7.118 1.652 1.00 0.00 O ATOM 0 H GLU A 8 2.288 -5.073 -2.183 1.00 0.00 H new ATOM 0 HA GLU A 8 0.900 -7.595 -2.774 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.658 -7.728 -0.415 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.958 -6.155 -0.085 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.296 -7.180 -0.791 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.493 -8.736 -0.720 1.00 0.00 H new ATOM 94 N SER A 9 -1.241 -6.347 -3.108 1.00 0.00 N ATOM 95 CA SER A 9 -2.413 -5.591 -3.508 1.00 0.00 C ATOM 96 C SER A 9 -3.506 -5.774 -2.462 1.00 0.00 C ATOM 97 O SER A 9 -3.720 -6.882 -1.974 1.00 0.00 O ATOM 98 CB SER A 9 -2.906 -6.050 -4.885 1.00 0.00 C ATOM 99 OG SER A 9 -4.044 -5.312 -5.302 1.00 0.00 O ATOM 0 H SER A 9 -1.309 -7.350 -3.283 1.00 0.00 H new ATOM 0 HA SER A 9 -2.154 -4.535 -3.580 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.107 -5.933 -5.617 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.152 -7.111 -4.849 1.00 0.00 H new ATOM 0 HG SER A 9 -4.025 -4.422 -4.891 1.00 0.00 H new ATOM 105 N CYS A 10 -4.187 -4.694 -2.113 1.00 0.00 N ATOM 106 CA CYS A 10 -5.248 -4.758 -1.116 1.00 0.00 C ATOM 107 C CYS A 10 -6.586 -5.098 -1.767 1.00 0.00 C ATOM 108 O CYS A 10 -7.551 -5.438 -1.077 1.00 0.00 O ATOM 109 CB CYS A 10 -5.326 -3.438 -0.350 1.00 0.00 C ATOM 110 SG CYS A 10 -4.962 -1.966 -1.360 1.00 0.00 S ATOM 0 H CYS A 10 -4.026 -3.765 -2.503 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.016 -5.554 -0.408 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.325 -3.336 0.075 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.627 -3.474 0.485 1.00 0.00 H new ATOM 115 N PHE A 11 -6.613 -5.022 -3.102 1.00 0.00 N ATOM 116 CA PHE A 11 -7.796 -5.335 -3.913 1.00 0.00 C ATOM 117 C PHE A 11 -8.957 -4.370 -3.659 1.00 0.00 C ATOM 118 O PHE A 11 -9.331 -3.600 -4.544 1.00 0.00 O ATOM 119 CB PHE A 11 -8.249 -6.781 -3.670 1.00 0.00 C ATOM 120 CG PHE A 11 -9.429 -7.197 -4.504 1.00 0.00 C ATOM 121 CD1 PHE A 11 -9.422 -7.022 -5.879 1.00 0.00 C ATOM 122 CD2 PHE A 11 -10.548 -7.759 -3.910 1.00 0.00 C ATOM 123 CE1 PHE A 11 -10.508 -7.401 -6.646 1.00 0.00 C ATOM 124 CE2 PHE A 11 -11.636 -8.141 -4.672 1.00 0.00 C ATOM 125 CZ PHE A 11 -11.616 -7.961 -6.042 1.00 0.00 C ATOM 0 H PHE A 11 -5.805 -4.738 -3.657 1.00 0.00 H new ATOM 0 HA PHE A 11 -7.501 -5.218 -4.956 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -7.415 -7.452 -3.877 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -8.501 -6.900 -2.616 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.558 -6.584 -6.357 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -10.570 -7.900 -2.839 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.490 -7.259 -7.716 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -12.501 -8.580 -4.197 1.00 0.00 H new ATOM 0 HZ PHE A 11 -12.466 -8.258 -6.639 1.00 0.00 H new ATOM 135 N LYS A 12 -9.528 -4.422 -2.461 1.00 0.00 N ATOM 136 CA LYS A 12 -10.651 -3.567 -2.101 1.00 0.00 C ATOM 137 C LYS A 12 -10.927 -3.653 -0.591 1.00 0.00 C ATOM 138 O LYS A 12 -12.048 -3.419 -0.126 1.00 0.00 O ATOM 139 CB LYS A 12 -11.893 -3.979 -2.924 1.00 0.00 C ATOM 140 CG LYS A 12 -13.145 -3.152 -2.663 1.00 0.00 C ATOM 141 CD LYS A 12 -12.879 -1.662 -2.794 1.00 0.00 C ATOM 142 CE LYS A 12 -13.897 -0.854 -2.009 1.00 0.00 C ATOM 143 NZ LYS A 12 -13.862 -1.195 -0.558 1.00 0.00 N ATOM 0 H LYS A 12 -9.228 -5.053 -1.718 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.409 -2.530 -2.332 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -11.646 -3.911 -3.984 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.117 -5.025 -2.715 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.926 -3.444 -3.365 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.520 -3.367 -1.662 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.875 -1.436 -2.435 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.914 -1.374 -3.845 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.698 0.210 -2.139 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.895 -1.042 -2.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.763 -1.635 -0.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.083 -1.859 -0.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.715 -0.329 -0.001 1.00 0.00 H new ATOM 157 N GLY A 13 -9.898 -3.964 0.184 1.00 0.00 N ATOM 158 CA GLY A 13 -10.078 -4.052 1.617 1.00 0.00 C ATOM 159 C GLY A 13 -8.776 -4.043 2.387 1.00 0.00 C ATOM 160 O GLY A 13 -7.828 -3.353 2.012 1.00 0.00 O ATOM 0 H GLY A 13 -8.953 -4.155 -0.149 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.695 -3.217 1.950 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.624 -4.966 1.852 1.00 0.00 H new ATOM 164 N LYS A 14 -8.745 -4.804 3.473 1.00 0.00 N ATOM 165 CA LYS A 14 -7.571 -4.891 4.330 1.00 0.00 C ATOM 166 C LYS A 14 -6.447 -5.685 3.672 1.00 0.00 C ATOM 167 O LYS A 14 -6.693 -6.606 2.888 1.00 0.00 O ATOM 168 CB LYS A 14 -7.949 -5.500 5.694 1.00 0.00 C ATOM 169 CG LYS A 14 -8.795 -6.772 5.622 1.00 0.00 C ATOM 170 CD LYS A 14 -7.973 -7.985 5.215 1.00 0.00 C ATOM 171 CE LYS A 14 -8.831 -9.231 5.075 1.00 0.00 C ATOM 172 NZ LYS A 14 -8.025 -10.413 4.669 1.00 0.00 N ATOM 0 H LYS A 14 -9.530 -5.376 3.784 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.199 -3.879 4.489 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.033 -5.721 6.242 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.493 -4.752 6.271 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.255 -6.956 6.593 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.605 -6.628 4.907 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.471 -7.782 4.269 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.195 -8.162 5.958 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.328 -9.438 6.022 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.613 -9.053 4.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.648 -11.240 4.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.557 -10.219 3.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.306 -10.609 5.394 1.00 0.00 H new ATOM 186 N CYS A 15 -5.218 -5.324 4.005 1.00 0.00 N ATOM 187 CA CYS A 15 -4.045 -5.996 3.470 1.00 0.00 C ATOM 188 C CYS A 15 -3.699 -7.212 4.325 1.00 0.00 C ATOM 189 O CYS A 15 -4.424 -7.543 5.271 1.00 0.00 O ATOM 190 CB CYS A 15 -2.861 -5.030 3.433 1.00 0.00 C ATOM 191 SG CYS A 15 -3.202 -3.466 2.560 1.00 0.00 S ATOM 0 H CYS A 15 -5.006 -4.562 4.649 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.263 -6.330 2.456 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.558 -4.804 4.455 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.017 -5.525 2.953 1.00 0.00 H new ATOM 196 N TYR A 16 -2.604 -7.879 3.993 1.00 0.00 N ATOM 197 CA TYR A 16 -2.173 -9.054 4.733 1.00 0.00 C ATOM 198 C TYR A 16 -0.815 -8.821 5.382 1.00 0.00 C ATOM 199 O TYR A 16 -0.625 -9.129 6.560 1.00 0.00 O ATOM 200 CB TYR A 16 -2.131 -10.284 3.820 1.00 0.00 C ATOM 201 CG TYR A 16 -3.501 -10.724 3.351 1.00 0.00 C ATOM 202 CD1 TYR A 16 -4.230 -9.961 2.446 1.00 0.00 C ATOM 203 CD2 TYR A 16 -4.074 -11.896 3.829 1.00 0.00 C ATOM 204 CE1 TYR A 16 -5.486 -10.351 2.031 1.00 0.00 C ATOM 205 CE2 TYR A 16 -5.334 -12.290 3.423 1.00 0.00 C ATOM 206 CZ TYR A 16 -6.033 -11.514 2.523 1.00 0.00 C ATOM 207 OH TYR A 16 -7.297 -11.894 2.132 1.00 0.00 O ATOM 0 H TYR A 16 -1.997 -7.625 3.214 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.899 -9.239 5.525 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.510 -10.063 2.952 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.654 -11.107 4.352 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.805 -9.046 2.061 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.525 -12.509 4.529 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.037 -9.748 1.325 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.769 -13.200 3.808 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.535 -12.738 2.569 1.00 0.00 H new ATOM 217 N THR A 17 0.126 -8.282 4.617 1.00 0.00 N ATOM 218 CA THR A 17 1.462 -8.018 5.125 1.00 0.00 C ATOM 219 C THR A 17 1.448 -6.912 6.190 1.00 0.00 C ATOM 220 O THR A 17 1.091 -5.755 5.917 1.00 0.00 O ATOM 221 CB THR A 17 2.425 -7.634 3.984 1.00 0.00 C ATOM 222 OG1 THR A 17 2.423 -8.662 2.988 1.00 0.00 O ATOM 223 CG2 THR A 17 3.843 -7.440 4.504 1.00 0.00 C ATOM 0 H THR A 17 -0.014 -8.020 3.641 1.00 0.00 H new ATOM 0 HA THR A 17 1.817 -8.939 5.588 1.00 0.00 H new ATOM 0 HB THR A 17 2.083 -6.693 3.552 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.570 -8.648 2.505 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.500 -7.170 3.677 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.852 -6.645 5.249 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.194 -8.367 4.958 1.00 0.00 H new ATOM 231 N PRO A 18 1.846 -7.261 7.428 1.00 0.00 N ATOM 232 CA PRO A 18 1.884 -6.320 8.546 1.00 0.00 C ATOM 233 C PRO A 18 2.713 -5.081 8.230 1.00 0.00 C ATOM 234 O PRO A 18 3.827 -5.176 7.699 1.00 0.00 O ATOM 235 CB PRO A 18 2.527 -7.119 9.689 1.00 0.00 C ATOM 236 CG PRO A 18 3.123 -8.327 9.046 1.00 0.00 C ATOM 237 CD PRO A 18 2.286 -8.603 7.832 1.00 0.00 C ATOM 0 HA PRO A 18 0.889 -5.947 8.788 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.289 -6.530 10.199 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.786 -7.398 10.438 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.163 -8.150 8.771 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.114 -9.177 9.728 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.862 -9.093 7.047 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.442 -9.253 8.062 1.00 0.00 H new ATOM 245 N GLY A 19 2.159 -3.922 8.550 1.00 0.00 N ATOM 246 CA GLY A 19 2.847 -2.678 8.292 1.00 0.00 C ATOM 247 C GLY A 19 2.400 -2.024 7.001 1.00 0.00 C ATOM 248 O GLY A 19 2.642 -0.837 6.789 1.00 0.00 O ATOM 0 H GLY A 19 1.242 -3.822 8.985 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.674 -1.992 9.122 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.920 -2.862 8.249 1.00 0.00 H new ATOM 252 N CYS A 20 1.758 -2.788 6.127 1.00 0.00 N ATOM 253 CA CYS A 20 1.299 -2.243 4.861 1.00 0.00 C ATOM 254 C CYS A 20 -0.110 -1.672 4.996 1.00 0.00 C ATOM 255 O CYS A 20 -0.925 -2.174 5.771 1.00 0.00 O ATOM 256 CB CYS A 20 1.337 -3.305 3.767 1.00 0.00 C ATOM 257 SG CYS A 20 2.961 -4.106 3.559 1.00 0.00 S ATOM 0 H CYS A 20 1.546 -3.775 6.271 1.00 0.00 H new ATOM 0 HA CYS A 20 1.974 -1.435 4.580 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.594 -4.070 3.993 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.047 -2.847 2.821 1.00 0.00 H new ATOM 262 N SER A 21 -0.384 -0.619 4.243 1.00 0.00 N ATOM 263 CA SER A 21 -1.685 0.032 4.268 1.00 0.00 C ATOM 264 C SER A 21 -2.156 0.325 2.844 1.00 0.00 C ATOM 265 O SER A 21 -1.357 0.710 1.986 1.00 0.00 O ATOM 266 CB SER A 21 -1.604 1.329 5.074 1.00 0.00 C ATOM 267 OG SER A 21 -1.071 1.088 6.364 1.00 0.00 O ATOM 0 H SER A 21 0.284 -0.193 3.601 1.00 0.00 H new ATOM 0 HA SER A 21 -2.404 -0.635 4.743 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.980 2.051 4.547 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.597 1.770 5.163 1.00 0.00 H new ATOM 0 HG SER A 21 -1.026 1.931 6.862 1.00 0.00 H new ATOM 273 N CYS A 22 -3.448 0.130 2.597 1.00 0.00 N ATOM 274 CA CYS A 22 -4.039 0.364 1.278 1.00 0.00 C ATOM 275 C CYS A 22 -4.208 1.866 1.021 1.00 0.00 C ATOM 276 O CYS A 22 -5.303 2.343 0.732 1.00 0.00 O ATOM 277 CB CYS A 22 -5.391 -0.356 1.181 1.00 0.00 C ATOM 278 SG CYS A 22 -6.070 -0.495 -0.507 1.00 0.00 S ATOM 0 H CYS A 22 -4.114 -0.193 3.299 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.370 -0.035 0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.283 -1.358 1.597 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.113 0.172 1.805 1.00 0.00 H new ATOM 283 N SER A 23 -3.114 2.603 1.154 1.00 0.00 N ATOM 284 CA SER A 23 -3.117 4.043 0.963 1.00 0.00 C ATOM 285 C SER A 23 -3.229 4.405 -0.514 1.00 0.00 C ATOM 286 O SER A 23 -3.839 5.411 -0.873 1.00 0.00 O ATOM 287 CB SER A 23 -1.837 4.636 1.554 1.00 0.00 C ATOM 288 OG SER A 23 -1.637 4.180 2.884 1.00 0.00 O ATOM 0 H SER A 23 -2.201 2.218 1.397 1.00 0.00 H new ATOM 0 HA SER A 23 -3.985 4.458 1.474 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.983 4.357 0.937 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.896 5.724 1.543 1.00 0.00 H new ATOM 0 HG SER A 23 -0.812 4.569 3.243 1.00 0.00 H new ATOM 294 N LYS A 24 -2.631 3.587 -1.369 1.00 0.00 N ATOM 295 CA LYS A 24 -2.660 3.834 -2.800 1.00 0.00 C ATOM 296 C LYS A 24 -3.459 2.756 -3.519 1.00 0.00 C ATOM 297 O LYS A 24 -2.901 1.934 -4.247 1.00 0.00 O ATOM 298 CB LYS A 24 -1.238 3.918 -3.356 1.00 0.00 C ATOM 299 CG LYS A 24 -0.366 4.927 -2.623 1.00 0.00 C ATOM 300 CD LYS A 24 0.922 5.217 -3.378 1.00 0.00 C ATOM 301 CE LYS A 24 0.646 5.870 -4.723 1.00 0.00 C ATOM 302 NZ LYS A 24 1.902 6.177 -5.460 1.00 0.00 N ATOM 0 H LYS A 24 -2.121 2.748 -1.095 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.154 4.790 -2.973 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.773 2.934 -3.296 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.283 4.186 -4.412 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.922 5.854 -2.484 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.127 4.547 -1.630 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.557 5.870 -2.779 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.473 4.289 -3.530 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.024 5.209 -5.326 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.081 6.789 -4.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.670 6.621 -6.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.485 6.828 -4.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.430 5.297 -5.628 1.00 0.00 H new ATOM 316 N TYR A 25 -4.767 2.780 -3.291 1.00 0.00 N ATOM 317 CA TYR A 25 -5.704 1.828 -3.885 1.00 0.00 C ATOM 318 C TYR A 25 -5.459 1.661 -5.390 1.00 0.00 C ATOM 319 O TYR A 25 -5.211 2.639 -6.095 1.00 0.00 O ATOM 320 CB TYR A 25 -7.136 2.322 -3.646 1.00 0.00 C ATOM 321 CG TYR A 25 -8.205 1.354 -4.093 1.00 0.00 C ATOM 322 CD1 TYR A 25 -8.471 0.203 -3.365 1.00 0.00 C ATOM 323 CD2 TYR A 25 -8.945 1.589 -5.246 1.00 0.00 C ATOM 324 CE1 TYR A 25 -9.441 -0.686 -3.773 1.00 0.00 C ATOM 325 CE2 TYR A 25 -9.917 0.701 -5.661 1.00 0.00 C ATOM 326 CZ TYR A 25 -10.161 -0.435 -4.921 1.00 0.00 C ATOM 327 OH TYR A 25 -11.121 -1.328 -5.331 1.00 0.00 O ATOM 0 H TYR A 25 -5.213 3.467 -2.683 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.554 0.856 -3.414 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.266 2.525 -2.583 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.275 3.267 -4.170 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.909 0.001 -2.465 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.757 2.480 -5.826 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.637 -1.577 -3.195 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.483 0.896 -6.560 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.793 -2.243 -5.203 1.00 0.00 H new ATOM 337 N PRO A 26 -5.513 0.416 -5.905 1.00 0.00 N ATOM 338 CA PRO A 26 -5.803 -0.781 -5.124 1.00 0.00 C ATOM 339 C PRO A 26 -4.546 -1.529 -4.678 1.00 0.00 C ATOM 340 O PRO A 26 -4.566 -2.751 -4.503 1.00 0.00 O ATOM 341 CB PRO A 26 -6.589 -1.618 -6.129 1.00 0.00 C ATOM 342 CG PRO A 26 -6.019 -1.256 -7.470 1.00 0.00 C ATOM 343 CD PRO A 26 -5.309 0.074 -7.317 1.00 0.00 C ATOM 0 HA PRO A 26 -6.325 -0.557 -4.193 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.477 -2.683 -5.928 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.655 -1.395 -6.080 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -5.325 -2.024 -7.812 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -6.810 -1.185 -8.217 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.250 -0.007 -7.560 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.731 0.832 -7.978 1.00 0.00 H new ATOM 351 N LEU A 27 -3.459 -0.804 -4.493 1.00 0.00 N ATOM 352 CA LEU A 27 -2.212 -1.410 -4.069 1.00 0.00 C ATOM 353 C LEU A 27 -1.890 -1.052 -2.634 1.00 0.00 C ATOM 354 O LEU A 27 -2.074 0.085 -2.198 1.00 0.00 O ATOM 355 CB LEU A 27 -1.072 -0.986 -4.986 1.00 0.00 C ATOM 356 CG LEU A 27 -1.114 -1.629 -6.364 1.00 0.00 C ATOM 357 CD1 LEU A 27 -0.234 -0.867 -7.341 1.00 0.00 C ATOM 358 CD2 LEU A 27 -0.683 -3.087 -6.283 1.00 0.00 C ATOM 0 H LEU A 27 -3.415 0.206 -4.630 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.329 -2.492 -4.131 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.096 0.098 -5.101 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.124 -1.235 -4.509 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.140 -1.590 -6.729 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.279 -1.344 -8.320 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.586 0.161 -7.422 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.795 -0.871 -6.983 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.719 -3.533 -7.277 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.334 -3.145 -5.896 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.356 -3.629 -5.618 1.00 0.00 H new ATOM 370 N CYS A 28 -1.396 -2.028 -1.907 1.00 0.00 N ATOM 371 CA CYS A 28 -1.034 -1.814 -0.525 1.00 0.00 C ATOM 372 C CYS A 28 0.404 -1.327 -0.453 1.00 0.00 C ATOM 373 O CYS A 28 1.289 -1.844 -1.138 1.00 0.00 O ATOM 374 CB CYS A 28 -1.208 -3.089 0.292 1.00 0.00 C ATOM 375 SG CYS A 28 -1.354 -2.787 2.079 1.00 0.00 S ATOM 0 H CYS A 28 -1.236 -2.976 -2.249 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.695 -1.059 -0.100 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.098 -3.615 -0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.358 -3.747 0.110 1.00 0.00 H new ATOM 380 N ALA A 29 0.621 -0.311 0.352 1.00 0.00 N ATOM 381 CA ALA A 29 1.936 0.284 0.497 1.00 0.00 C ATOM 382 C ALA A 29 2.528 0.013 1.870 1.00 0.00 C ATOM 383 O ALA A 29 1.865 0.188 2.891 1.00 0.00 O ATOM 384 CB ALA A 29 1.852 1.781 0.248 1.00 0.00 C ATOM 0 H ALA A 29 -0.103 0.126 0.923 1.00 0.00 H new ATOM 0 HA ALA A 29 2.596 -0.173 -0.241 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.842 2.224 0.358 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.484 1.962 -0.762 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.170 2.232 0.969 1.00 0.00 H new ATOM 390 N LYS A 30 3.792 -0.380 1.888 1.00 0.00 N ATOM 391 CA LYS A 30 4.497 -0.637 3.129 1.00 0.00 C ATOM 392 C LYS A 30 5.051 0.675 3.649 1.00 0.00 C ATOM 393 O LYS A 30 6.124 1.111 3.231 1.00 0.00 O ATOM 394 CB LYS A 30 5.621 -1.656 2.901 1.00 0.00 C ATOM 395 CG LYS A 30 6.357 -2.079 4.166 1.00 0.00 C ATOM 396 CD LYS A 30 5.394 -2.394 5.299 1.00 0.00 C ATOM 397 CE LYS A 30 6.011 -3.334 6.320 1.00 0.00 C ATOM 398 NZ LYS A 30 5.955 -4.751 5.866 1.00 0.00 N ATOM 0 H LYS A 30 4.352 -0.528 1.049 1.00 0.00 H new ATOM 0 HA LYS A 30 3.814 -1.059 3.867 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.200 -2.543 2.427 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.341 -1.233 2.201 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.969 -2.956 3.955 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.035 -1.284 4.475 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.096 -1.468 5.791 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.488 -2.844 4.892 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.048 -3.049 6.497 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.486 -3.235 7.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.873 -5.208 6.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.213 -5.255 6.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.740 -4.781 4.849 1.00 0.00 H new ATOM 412 N ASN A 31 4.283 1.314 4.525 1.00 0.00 N ATOM 413 CA ASN A 31 4.653 2.607 5.091 1.00 0.00 C ATOM 414 C ASN A 31 4.822 3.630 3.966 1.00 0.00 C ATOM 415 O ASN A 31 5.716 4.473 3.992 1.00 0.00 O ATOM 416 CB ASN A 31 5.939 2.489 5.926 1.00 0.00 C ATOM 417 CG ASN A 31 6.153 3.650 6.891 1.00 0.00 C ATOM 418 OD1 ASN A 31 5.182 4.549 6.991 1.00 0.00 O flip ATOM 419 ND2 ASN A 31 7.181 3.728 7.558 1.00 0.00 N flip ATOM 0 H ASN A 31 3.391 0.953 4.862 1.00 0.00 H new ATOM 0 HA ASN A 31 3.858 2.944 5.756 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.909 1.558 6.492 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.794 2.426 5.253 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.909 3.020 7.458 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.307 4.500 8.212 1.00 0.00 H new