USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 185 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 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 SER OG : rot 74:sc= 1.06 USER MOD Set 1.2: A 23 THR OG1 : rot -114:sc= 1.25 USER MOD Single : A 1 CYS N :NH3+ 158:sc= 0.549 (180deg=0.229) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.965 K(o=0.96,f=-0.017) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.056 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 166:sc= -0.0204 (180deg=-0.216) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 21 LYS NZ :NH3+ 168:sc=-0.00996 (180deg=-0.169) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.0262 F(o=-1.5!,f=-0.026) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.487 -0.127 -4.554 1.00 0.00 N ATOM 2 CA CYS A 1 3.187 -1.466 -4.083 1.00 0.00 C ATOM 3 C CYS A 1 2.148 -2.144 -4.962 1.00 0.00 C ATOM 4 O CYS A 1 2.229 -3.337 -5.237 1.00 0.00 O ATOM 5 CB CYS A 1 2.683 -1.382 -2.654 1.00 0.00 C ATOM 6 SG CYS A 1 3.742 -0.370 -1.574 1.00 0.00 S ATOM 0 H3 CYS A 1 3.885 0.434 -3.774 1.00 0.00 H new ATOM 0 HA CYS A 1 4.097 -2.065 -4.127 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.675 -0.966 -2.656 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.612 -2.388 -2.242 1.00 0.00 H new ATOM 11 N GLY A 2 1.165 -1.368 -5.388 1.00 0.00 N ATOM 12 CA GLY A 2 0.107 -1.893 -6.226 1.00 0.00 C ATOM 13 C GLY A 2 -0.992 -2.561 -5.424 1.00 0.00 C ATOM 14 O GLY A 2 -2.173 -2.411 -5.738 1.00 0.00 O ATOM 0 H GLY A 2 1.080 -0.376 -5.167 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.320 -1.083 -6.817 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.528 -2.612 -6.929 1.00 0.00 H new ATOM 18 N GLU A 3 -0.595 -3.301 -4.389 1.00 0.00 N ATOM 19 CA GLU A 3 -1.536 -4.006 -3.526 1.00 0.00 C ATOM 20 C GLU A 3 -2.544 -3.071 -2.879 1.00 0.00 C ATOM 21 O GLU A 3 -2.346 -1.854 -2.796 1.00 0.00 O ATOM 22 CB GLU A 3 -0.816 -4.751 -2.415 1.00 0.00 C ATOM 23 CG GLU A 3 -0.119 -6.025 -2.851 1.00 0.00 C ATOM 24 CD GLU A 3 0.515 -6.753 -1.682 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.866 -6.089 -0.676 1.00 0.00 O ATOM 26 OE2 GLU A 3 0.675 -7.985 -1.765 1.00 0.00 O ATOM 0 H GLU A 3 0.383 -3.427 -4.128 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.060 -4.706 -4.177 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.078 -4.084 -1.969 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.537 -4.997 -1.635 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.838 -6.682 -3.341 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.648 -5.785 -3.588 1.00 0.00 H new ATOM 33 N THR A 4 -3.613 -3.675 -2.404 1.00 0.00 N ATOM 34 CA THR A 4 -4.675 -2.986 -1.739 1.00 0.00 C ATOM 35 C THR A 4 -4.819 -3.523 -0.325 1.00 0.00 C ATOM 36 O THR A 4 -4.538 -4.697 -0.077 1.00 0.00 O ATOM 37 CB THR A 4 -5.987 -3.220 -2.472 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.179 -4.626 -2.684 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.025 -2.488 -3.805 1.00 0.00 C ATOM 0 H THR A 4 -3.762 -4.682 -2.476 1.00 0.00 H new ATOM 0 HA THR A 4 -4.444 -1.921 -1.721 1.00 0.00 H new ATOM 0 HB THR A 4 -6.792 -2.826 -1.852 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.026 -4.773 -3.155 1.00 0.00 H new ATOM 0 HG21 THR A 4 -6.978 -2.680 -4.298 1.00 0.00 H new ATOM 0 HG22 THR A 4 -5.913 -1.417 -3.635 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.211 -2.842 -4.438 1.00 0.00 H new ATOM 47 N CYS A 5 -5.272 -2.694 0.593 1.00 0.00 N ATOM 48 CA CYS A 5 -5.457 -3.144 1.961 1.00 0.00 C ATOM 49 C CYS A 5 -6.879 -3.636 2.183 1.00 0.00 C ATOM 50 O CYS A 5 -7.842 -2.874 2.103 1.00 0.00 O ATOM 51 CB CYS A 5 -5.067 -2.061 2.969 1.00 0.00 C ATOM 52 SG CYS A 5 -5.550 -0.367 2.530 1.00 0.00 S ATOM 0 H CYS A 5 -5.516 -1.718 0.423 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.786 -3.987 2.128 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.514 -2.309 3.932 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.986 -2.088 3.103 1.00 0.00 H new ATOM 57 N VAL A 6 -6.993 -4.929 2.458 1.00 0.00 N ATOM 58 CA VAL A 6 -8.280 -5.574 2.687 1.00 0.00 C ATOM 59 C VAL A 6 -8.672 -5.451 4.152 1.00 0.00 C ATOM 60 O VAL A 6 -8.929 -6.437 4.842 1.00 0.00 O ATOM 61 CB VAL A 6 -8.251 -7.063 2.270 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.663 -7.627 2.163 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.503 -7.239 0.956 1.00 0.00 C ATOM 0 H VAL A 6 -6.195 -5.561 2.529 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.022 -5.068 2.069 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.722 -7.619 3.044 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.615 -8.675 1.868 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.162 -7.544 3.128 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.223 -7.066 1.415 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.494 -8.294 0.681 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.000 -6.664 0.175 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.478 -6.885 1.070 1.00 0.00 H new ATOM 73 N GLY A 7 -8.691 -4.222 4.620 1.00 0.00 N ATOM 74 CA GLY A 7 -9.031 -3.956 5.999 1.00 0.00 C ATOM 75 C GLY A 7 -7.867 -3.354 6.747 1.00 0.00 C ATOM 76 O GLY A 7 -7.583 -3.727 7.881 1.00 0.00 O ATOM 0 H GLY A 7 -8.475 -3.393 4.066 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.883 -3.277 6.041 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.338 -4.882 6.485 1.00 0.00 H new ATOM 80 N GLY A 8 -7.194 -2.416 6.094 1.00 0.00 N ATOM 81 CA GLY A 8 -6.054 -1.760 6.699 1.00 0.00 C ATOM 82 C GLY A 8 -4.859 -2.678 6.838 1.00 0.00 C ATOM 83 O GLY A 8 -4.058 -2.532 7.757 1.00 0.00 O ATOM 0 H GLY A 8 -7.419 -2.097 5.152 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.775 -0.896 6.096 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.336 -1.385 7.683 1.00 0.00 H new ATOM 87 N THR A 9 -4.725 -3.621 5.914 1.00 0.00 N ATOM 88 CA THR A 9 -3.613 -4.552 5.941 1.00 0.00 C ATOM 89 C THR A 9 -2.982 -4.669 4.567 1.00 0.00 C ATOM 90 O THR A 9 -3.676 -4.700 3.555 1.00 0.00 O ATOM 91 CB THR A 9 -4.044 -5.946 6.410 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.259 -6.330 5.748 1.00 0.00 O ATOM 93 CG2 THR A 9 -4.243 -5.987 7.918 1.00 0.00 C ATOM 0 H THR A 9 -5.374 -3.758 5.139 1.00 0.00 H new ATOM 0 HA THR A 9 -2.887 -4.156 6.652 1.00 0.00 H new ATOM 0 HB THR A 9 -3.250 -6.648 6.154 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.528 -7.222 6.051 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.548 -6.990 8.218 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.308 -5.728 8.416 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.015 -5.272 8.203 1.00 0.00 H new ATOM 101 N CYS A 10 -1.669 -4.722 4.541 1.00 0.00 N ATOM 102 CA CYS A 10 -0.932 -4.821 3.303 1.00 0.00 C ATOM 103 C CYS A 10 0.175 -5.863 3.442 1.00 0.00 C ATOM 104 O CYS A 10 0.834 -5.931 4.481 1.00 0.00 O ATOM 105 CB CYS A 10 -0.377 -3.442 2.942 1.00 0.00 C ATOM 106 SG CYS A 10 -1.645 -2.269 2.373 1.00 0.00 S ATOM 0 H CYS A 10 -1.084 -4.698 5.376 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.587 -5.147 2.495 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.127 -3.024 3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.376 -3.556 2.162 1.00 0.00 H new ATOM 111 N ASN A 11 0.343 -6.698 2.419 1.00 0.00 N ATOM 112 CA ASN A 11 1.341 -7.768 2.455 1.00 0.00 C ATOM 113 C ASN A 11 2.751 -7.239 2.267 1.00 0.00 C ATOM 114 O ASN A 11 3.664 -7.600 3.010 1.00 0.00 O ATOM 115 CB ASN A 11 1.068 -8.815 1.370 1.00 0.00 C ATOM 116 CG ASN A 11 -0.376 -9.265 1.315 1.00 0.00 C ATOM 117 OD1 ASN A 11 -0.934 -9.751 2.300 1.00 0.00 O ATOM 118 ND2 ASN A 11 -0.987 -9.116 0.151 1.00 0.00 N ATOM 0 H ASN A 11 -0.198 -6.656 1.555 1.00 0.00 H new ATOM 0 HA ASN A 11 1.261 -8.225 3.442 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.349 -8.404 0.401 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.704 -9.683 1.545 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.958 -9.409 0.044 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.487 -8.709 -0.639 1.00 0.00 H new ATOM 125 N THR A 12 2.926 -6.415 1.249 1.00 0.00 N ATOM 126 CA THR A 12 4.231 -5.860 0.929 1.00 0.00 C ATOM 127 C THR A 12 4.798 -5.037 2.089 1.00 0.00 C ATOM 128 O THR A 12 4.215 -4.028 2.507 1.00 0.00 O ATOM 129 CB THR A 12 4.161 -4.996 -0.338 1.00 0.00 C ATOM 130 OG1 THR A 12 3.471 -5.701 -1.377 1.00 0.00 O ATOM 131 CG2 THR A 12 5.558 -4.628 -0.823 1.00 0.00 C ATOM 0 H THR A 12 2.177 -6.114 0.626 1.00 0.00 H new ATOM 0 HA THR A 12 4.901 -6.701 0.751 1.00 0.00 H new ATOM 0 HB THR A 12 3.621 -4.082 -0.093 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.430 -5.141 -2.180 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.482 -4.016 -1.722 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.077 -4.068 -0.045 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.116 -5.537 -1.049 1.00 0.00 H new ATOM 139 N PRO A 13 5.954 -5.469 2.627 1.00 0.00 N ATOM 140 CA PRO A 13 6.614 -4.792 3.740 1.00 0.00 C ATOM 141 C PRO A 13 6.940 -3.340 3.420 1.00 0.00 C ATOM 142 O PRO A 13 7.497 -3.028 2.365 1.00 0.00 O ATOM 143 CB PRO A 13 7.902 -5.596 3.959 1.00 0.00 C ATOM 144 CG PRO A 13 8.082 -6.402 2.717 1.00 0.00 C ATOM 145 CD PRO A 13 6.702 -6.655 2.186 1.00 0.00 C ATOM 0 HA PRO A 13 5.974 -4.756 4.622 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.753 -4.936 4.126 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.820 -6.238 4.836 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.689 -5.865 1.988 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.596 -7.339 2.931 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.699 -6.753 1.100 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.276 -7.574 2.590 1.00 0.00 H new ATOM 153 N GLY A 14 6.581 -2.456 4.334 1.00 0.00 N ATOM 154 CA GLY A 14 6.830 -1.048 4.133 1.00 0.00 C ATOM 155 C GLY A 14 5.640 -0.337 3.525 1.00 0.00 C ATOM 156 O GLY A 14 5.566 0.894 3.556 1.00 0.00 O ATOM 0 H GLY A 14 6.120 -2.689 5.214 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.078 -0.585 5.088 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.696 -0.923 3.483 1.00 0.00 H new ATOM 160 N CYS A 15 4.707 -1.100 2.969 1.00 0.00 N ATOM 161 CA CYS A 15 3.530 -0.507 2.360 1.00 0.00 C ATOM 162 C CYS A 15 2.422 -0.330 3.381 1.00 0.00 C ATOM 163 O CYS A 15 1.789 -1.293 3.808 1.00 0.00 O ATOM 164 CB CYS A 15 3.027 -1.356 1.194 1.00 0.00 C ATOM 165 SG CYS A 15 4.276 -1.647 -0.093 1.00 0.00 S ATOM 0 H CYS A 15 4.744 -2.119 2.929 1.00 0.00 H new ATOM 0 HA CYS A 15 3.818 0.473 1.979 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.684 -2.317 1.578 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.164 -0.865 0.745 1.00 0.00 H new ATOM 170 N THR A 16 2.177 0.915 3.745 1.00 0.00 N ATOM 171 CA THR A 16 1.128 1.236 4.685 1.00 0.00 C ATOM 172 C THR A 16 -0.193 1.333 3.937 1.00 0.00 C ATOM 173 O THR A 16 -0.223 1.752 2.773 1.00 0.00 O ATOM 174 CB THR A 16 1.416 2.554 5.443 1.00 0.00 C ATOM 175 OG1 THR A 16 0.378 2.815 6.394 1.00 0.00 O ATOM 176 CG2 THR A 16 1.540 3.731 4.485 1.00 0.00 C ATOM 0 H THR A 16 2.696 1.722 3.400 1.00 0.00 H new ATOM 0 HA THR A 16 1.078 0.443 5.431 1.00 0.00 H new ATOM 0 HB THR A 16 2.366 2.435 5.964 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.572 3.650 6.869 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.742 4.641 5.050 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.357 3.548 3.788 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.609 3.848 3.930 1.00 0.00 H new ATOM 184 N CYS A 17 -1.276 0.939 4.583 1.00 0.00 N ATOM 185 CA CYS A 17 -2.578 0.990 3.950 1.00 0.00 C ATOM 186 C CYS A 17 -2.979 2.439 3.686 1.00 0.00 C ATOM 187 O CYS A 17 -3.061 3.249 4.609 1.00 0.00 O ATOM 188 CB CYS A 17 -3.637 0.308 4.820 1.00 0.00 C ATOM 189 SG CYS A 17 -5.363 0.619 4.296 1.00 0.00 S ATOM 0 H CYS A 17 -1.279 0.583 5.539 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.515 0.456 3.002 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.457 -0.767 4.814 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.516 0.646 5.849 1.00 0.00 H new ATOM 194 N SER A 18 -3.231 2.754 2.429 1.00 0.00 N ATOM 195 CA SER A 18 -3.640 4.087 2.036 1.00 0.00 C ATOM 196 C SER A 18 -4.982 3.980 1.320 1.00 0.00 C ATOM 197 O SER A 18 -5.578 2.907 1.335 1.00 0.00 O ATOM 198 CB SER A 18 -2.581 4.718 1.131 1.00 0.00 C ATOM 199 OG SER A 18 -1.286 4.540 1.681 1.00 0.00 O ATOM 0 H SER A 18 -3.158 2.094 1.655 1.00 0.00 H new ATOM 0 HA SER A 18 -3.745 4.727 2.912 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.626 4.267 0.140 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.787 5.781 1.007 1.00 0.00 H new ATOM 0 HG SER A 18 -1.011 3.606 1.574 1.00 0.00 H new ATOM 205 N LYS A 19 -5.445 5.076 0.706 1.00 0.00 N ATOM 206 CA LYS A 19 -6.732 5.100 -0.009 1.00 0.00 C ATOM 207 C LYS A 19 -6.887 3.931 -0.985 1.00 0.00 C ATOM 208 O LYS A 19 -6.586 4.051 -2.176 1.00 0.00 O ATOM 209 CB LYS A 19 -6.903 6.426 -0.757 1.00 0.00 C ATOM 210 CG LYS A 19 -7.159 7.617 0.154 1.00 0.00 C ATOM 211 CD LYS A 19 -8.442 7.442 0.955 1.00 0.00 C ATOM 212 CE LYS A 19 -8.766 8.678 1.778 1.00 0.00 C ATOM 213 NZ LYS A 19 -9.056 9.860 0.919 1.00 0.00 N ATOM 0 H LYS A 19 -4.945 5.965 0.689 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.512 4.999 0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.007 6.618 -1.347 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.732 6.332 -1.458 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.318 7.742 0.836 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.223 8.526 -0.444 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.268 7.230 0.276 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.343 6.581 1.616 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.626 8.474 2.416 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.928 8.905 2.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.497 10.606 1.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.169 10.217 0.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.704 9.583 0.154 1.00 0.00 H new ATOM 227 N ASN A 20 -7.352 2.803 -0.445 1.00 0.00 N ATOM 228 CA ASN A 20 -7.563 1.569 -1.195 1.00 0.00 C ATOM 229 C ASN A 20 -6.286 1.115 -1.897 1.00 0.00 C ATOM 230 O ASN A 20 -6.351 0.394 -2.890 1.00 0.00 O ATOM 231 CB ASN A 20 -8.693 1.738 -2.223 1.00 0.00 C ATOM 232 CG ASN A 20 -10.040 2.027 -1.581 1.00 0.00 C ATOM 233 OD1 ASN A 20 -10.232 3.061 -0.941 1.00 0.00 O ATOM 234 ND2 ASN A 20 -10.983 1.112 -1.745 1.00 0.00 N ATOM 0 H ASN A 20 -7.596 2.723 0.542 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.850 0.801 -0.477 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.439 2.551 -2.904 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.770 0.831 -2.823 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -11.906 1.252 -1.334 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.786 0.268 -2.282 1.00 0.00 H new ATOM 241 N LYS A 21 -5.129 1.553 -1.395 1.00 0.00 N ATOM 242 CA LYS A 21 -3.843 1.199 -2.002 1.00 0.00 C ATOM 243 C LYS A 21 -2.723 1.171 -0.972 1.00 0.00 C ATOM 244 O LYS A 21 -2.692 1.997 -0.072 1.00 0.00 O ATOM 245 CB LYS A 21 -3.470 2.227 -3.074 1.00 0.00 C ATOM 246 CG LYS A 21 -4.485 2.348 -4.192 1.00 0.00 C ATOM 247 CD LYS A 21 -4.288 1.274 -5.248 1.00 0.00 C ATOM 248 CE LYS A 21 -5.439 1.258 -6.240 1.00 0.00 C ATOM 249 NZ LYS A 21 -5.649 2.590 -6.867 1.00 0.00 N ATOM 0 H LYS A 21 -5.056 2.152 -0.572 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.956 0.206 -2.436 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.348 3.201 -2.601 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.504 1.957 -3.502 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.491 2.273 -3.780 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.402 3.332 -4.654 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.351 1.449 -5.777 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.206 0.299 -4.767 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.239 0.519 -7.016 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.352 0.948 -5.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.297 2.495 -7.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.060 3.242 -6.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.737 2.966 -7.197 1.00 0.00 H new ATOM 263 N CYS A 22 -1.791 0.252 -1.125 1.00 0.00 N ATOM 264 CA CYS A 22 -0.655 0.169 -0.221 1.00 0.00 C ATOM 265 C CYS A 22 0.477 1.041 -0.759 1.00 0.00 C ATOM 266 O CYS A 22 0.783 0.994 -1.953 1.00 0.00 O ATOM 267 CB CYS A 22 -0.191 -1.277 -0.070 1.00 0.00 C ATOM 268 SG CYS A 22 -1.535 -2.424 0.358 1.00 0.00 S ATOM 0 H CYS A 22 -1.795 -0.449 -1.866 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.952 0.528 0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.271 -1.602 -1.002 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.578 -1.326 0.701 1.00 0.00 H new ATOM 273 N THR A 23 1.077 1.853 0.100 1.00 0.00 N ATOM 274 CA THR A 23 2.149 2.743 -0.329 1.00 0.00 C ATOM 275 C THR A 23 3.379 2.601 0.565 1.00 0.00 C ATOM 276 O THR A 23 3.262 2.469 1.783 1.00 0.00 O ATOM 277 CB THR A 23 1.688 4.217 -0.307 1.00 0.00 C ATOM 278 OG1 THR A 23 1.329 4.599 1.028 1.00 0.00 O ATOM 279 CG2 THR A 23 0.501 4.438 -1.232 1.00 0.00 C ATOM 0 H THR A 23 0.843 1.915 1.091 1.00 0.00 H new ATOM 0 HA THR A 23 2.409 2.457 -1.348 1.00 0.00 H new ATOM 0 HB THR A 23 2.518 4.832 -0.656 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.367 4.784 1.068 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.200 5.485 -1.194 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.782 4.178 -2.253 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.331 3.810 -0.913 1.00 0.00 H new ATOM 287 N ARG A 24 4.558 2.663 -0.036 1.00 0.00 N ATOM 288 CA ARG A 24 5.796 2.577 0.717 1.00 0.00 C ATOM 289 C ARG A 24 6.197 3.968 1.152 1.00 0.00 C ATOM 290 O ARG A 24 6.776 4.724 0.371 1.00 0.00 O ATOM 291 CB ARG A 24 6.916 1.942 -0.112 1.00 0.00 C ATOM 292 CG ARG A 24 6.781 0.439 -0.269 1.00 0.00 C ATOM 293 CD ARG A 24 7.938 -0.154 -1.053 1.00 0.00 C ATOM 294 NE ARG A 24 9.227 0.076 -0.397 1.00 0.00 N ATOM 295 CZ ARG A 24 10.388 -0.400 -0.848 1.00 0.00 C ATOM 296 NH1 ARG A 24 10.420 -1.149 -1.947 1.00 0.00 N ATOM 297 NH2 ARG A 24 11.516 -0.131 -0.197 1.00 0.00 N ATOM 0 H ARG A 24 4.681 2.773 -1.043 1.00 0.00 H new ATOM 0 HA ARG A 24 5.634 1.941 1.587 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.930 2.402 -1.100 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.874 2.165 0.357 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.733 -0.026 0.716 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.844 0.210 -0.776 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.781 -1.226 -1.175 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.958 0.281 -2.052 1.00 0.00 H new ATOM 0 HE ARG A 24 9.237 0.634 0.457 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.556 -1.360 -2.446 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.309 -1.512 -2.291 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.493 0.440 0.648 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.404 -0.496 -0.543 1.00 0.00 H new ATOM 311 N ASN A 25 5.847 4.308 2.386 1.00 0.00 N ATOM 312 CA ASN A 25 6.135 5.629 2.942 1.00 0.00 C ATOM 313 C ASN A 25 5.489 6.709 2.082 1.00 0.00 C ATOM 314 O ASN A 25 6.028 7.804 1.926 1.00 0.00 O ATOM 315 CB ASN A 25 7.651 5.865 3.047 1.00 0.00 C ATOM 316 CG ASN A 25 8.327 4.996 4.095 1.00 0.00 C ATOM 317 OD1 ASN A 25 7.540 4.331 4.934 1.00 0.00 O flip ATOM 318 ND2 ASN A 25 9.552 4.931 4.164 1.00 0.00 N flip ATOM 0 H ASN A 25 5.359 3.683 3.028 1.00 0.00 H new ATOM 0 HA ASN A 25 5.716 5.677 3.947 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.109 5.673 2.077 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.832 6.913 3.283 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.128 5.454 3.505 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.993 4.354 4.881 1.00 0.00 H new ATOM 325 N GLY A 26 4.322 6.392 1.525 1.00 0.00 N ATOM 326 CA GLY A 26 3.618 7.341 0.690 1.00 0.00 C ATOM 327 C GLY A 26 3.734 7.030 -0.792 1.00 0.00 C ATOM 328 O GLY A 26 2.925 7.505 -1.587 1.00 0.00 O ATOM 0 H GLY A 26 3.854 5.493 1.640 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.565 7.353 0.972 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.009 8.341 0.877 1.00 0.00 H new ATOM 332 N LEU A 27 4.740 6.246 -1.176 1.00 0.00 N ATOM 333 CA LEU A 27 4.944 5.899 -2.581 1.00 0.00 C ATOM 334 C LEU A 27 4.032 4.741 -2.997 1.00 0.00 C ATOM 335 O LEU A 27 4.211 3.606 -2.552 1.00 0.00 O ATOM 336 CB LEU A 27 6.410 5.540 -2.820 1.00 0.00 C ATOM 337 CG LEU A 27 6.848 5.546 -4.283 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.715 6.941 -4.875 1.00 0.00 C ATOM 339 CD2 LEU A 27 8.277 5.044 -4.410 1.00 0.00 C ATOM 0 H LEU A 27 5.424 5.841 -0.537 1.00 0.00 H new ATOM 0 HA LEU A 27 4.687 6.764 -3.193 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.035 6.242 -2.267 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.598 4.550 -2.405 1.00 0.00 H new ATOM 0 HG LEU A 27 6.196 4.875 -4.842 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.032 6.925 -5.918 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.675 7.264 -4.816 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.342 7.635 -4.316 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.574 5.054 -5.459 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.942 5.691 -3.838 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.341 4.026 -4.025 1.00 0.00 H new ATOM 351 N PRO A 28 3.035 5.013 -3.856 1.00 0.00 N ATOM 352 CA PRO A 28 2.082 4.002 -4.326 1.00 0.00 C ATOM 353 C PRO A 28 2.644 3.100 -5.417 1.00 0.00 C ATOM 354 O PRO A 28 2.090 3.002 -6.511 1.00 0.00 O ATOM 355 CB PRO A 28 0.928 4.834 -4.867 1.00 0.00 C ATOM 356 CG PRO A 28 1.556 6.105 -5.325 1.00 0.00 C ATOM 357 CD PRO A 28 2.747 6.344 -4.432 1.00 0.00 C ATOM 0 HA PRO A 28 1.804 3.316 -3.526 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.424 4.324 -5.688 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.178 5.018 -4.097 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.863 6.031 -6.368 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.849 6.932 -5.258 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.598 6.728 -4.995 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.523 7.075 -3.655 1.00 0.00 H new ATOM 365 N VAL A 29 3.738 2.444 -5.107 1.00 0.00 N ATOM 366 CA VAL A 29 4.386 1.543 -6.052 1.00 0.00 C ATOM 367 C VAL A 29 4.129 0.087 -5.693 1.00 0.00 C ATOM 368 O VAL A 29 4.514 -0.820 -6.424 1.00 0.00 O ATOM 369 CB VAL A 29 5.905 1.786 -6.119 1.00 0.00 C ATOM 370 CG1 VAL A 29 6.203 3.119 -6.786 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.523 1.726 -4.729 1.00 0.00 C ATOM 0 H VAL A 29 4.206 2.513 -4.203 1.00 0.00 H new ATOM 0 HA VAL A 29 3.952 1.753 -7.030 1.00 0.00 H new ATOM 0 HB VAL A 29 6.352 0.995 -6.721 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.281 3.274 -6.824 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.800 3.117 -7.799 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.741 3.924 -6.214 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.597 1.900 -4.800 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.072 2.491 -4.097 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.343 0.743 -4.293 1.00 0.00 H new