USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 231 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 Set 1.1: A 24 THR OG1 : rot 180:sc= 0.829 USER MOD Set 1.2: A 26 GLN : amide:sc= 1.28 X(o=2.1,f=2.1) USER MOD Set 2.1: A 3 SER OG : rot 77:sc= 2.06 USER MOD Set 2.2: A 23 THR OG1 : rot -43:sc= 1.35 USER MOD Single : A 1 THR N :NH3+ -117:sc= 0.0617 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 41:sc= -0.0438 USER MOD Single : A 2 GLN : amide:sc= -1.35 K(o=-1.3,f=-2.8!) USER MOD Single : A 4 HIS : no HD1:sc= 0.249 K(o=0.25,f=-4!) USER MOD Single : A 7 GLN : amide:sc= -0.216 X(o=-0.22,f=0.043) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -55:sc= 0.656 USER MOD Single : A 21 SER OG : rot 36:sc= 0.764 USER MOD Single : A 29 ASN : amide:sc= -0.0101 X(o=-0.01,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -145:sc= 0.298 USER MOD Single : A 34 GLN : amide:sc= 0.764 K(o=0.76,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.249 -12.109 -10.207 1.00 0.00 N ATOM 2 CA THR A 1 -3.096 -10.930 -10.592 1.00 0.00 C ATOM 3 C THR A 1 -2.334 -9.583 -10.555 1.00 0.00 C ATOM 4 O THR A 1 -1.134 -9.591 -10.304 1.00 0.00 O ATOM 5 CB THR A 1 -4.405 -10.853 -9.766 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.270 -9.890 -10.331 1.00 0.00 O ATOM 7 CG2 THR A 1 -4.171 -10.476 -8.297 1.00 0.00 C ATOM 0 H1 THR A 1 -2.171 -12.759 -11.015 1.00 0.00 H new ATOM 0 H2 THR A 1 -1.301 -11.781 -9.934 1.00 0.00 H new ATOM 0 H3 THR A 1 -2.688 -12.605 -9.405 1.00 0.00 H new ATOM 0 HA THR A 1 -3.367 -11.103 -11.634 1.00 0.00 H new ATOM 0 HB THR A 1 -4.842 -11.851 -9.794 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.243 -9.960 -11.308 1.00 0.00 H new ATOM 0 HG21 THR A 1 -5.127 -10.439 -7.774 1.00 0.00 H new ATOM 0 HG22 THR A 1 -3.529 -11.222 -7.828 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.691 -9.499 -8.244 1.00 0.00 H new ATOM 17 N GLN A 2 -3.002 -8.452 -10.796 1.00 0.00 N ATOM 18 CA GLN A 2 -2.426 -7.107 -10.689 1.00 0.00 C ATOM 19 C GLN A 2 -2.313 -6.680 -9.200 1.00 0.00 C ATOM 20 O GLN A 2 -3.261 -6.138 -8.643 1.00 0.00 O ATOM 21 CB GLN A 2 -3.291 -6.144 -11.537 1.00 0.00 C ATOM 22 CG GLN A 2 -2.579 -4.835 -11.941 1.00 0.00 C ATOM 23 CD GLN A 2 -2.026 -4.029 -10.773 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.698 -3.199 -10.187 1.00 0.00 O ATOM 25 NE2 GLN A 2 -0.775 -4.258 -10.428 1.00 0.00 N ATOM 0 H GLN A 2 -3.982 -8.445 -11.078 1.00 0.00 H new ATOM 0 HA GLN A 2 -1.409 -7.084 -11.080 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -3.611 -6.663 -12.441 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.192 -5.895 -10.976 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.760 -5.076 -12.619 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.280 -4.212 -12.496 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -0.227 -4.957 -10.930 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -0.354 -3.736 -9.659 1.00 0.00 H new ATOM 34 N SER A 3 -1.176 -6.977 -8.554 1.00 0.00 N ATOM 35 CA SER A 3 -0.846 -6.468 -7.202 1.00 0.00 C ATOM 36 C SER A 3 0.104 -5.247 -7.262 1.00 0.00 C ATOM 37 O SER A 3 -0.259 -4.160 -6.828 1.00 0.00 O ATOM 38 CB SER A 3 -0.351 -7.607 -6.275 1.00 0.00 C ATOM 39 OG SER A 3 -0.977 -7.497 -5.002 1.00 0.00 O ATOM 0 H SER A 3 -0.453 -7.578 -8.950 1.00 0.00 H new ATOM 0 HA SER A 3 -1.763 -6.094 -6.746 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.578 -8.576 -6.720 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.732 -7.554 -6.164 1.00 0.00 H new ATOM 0 HG SER A 3 -1.897 -7.830 -5.060 1.00 0.00 H new ATOM 45 N HIS A 4 1.271 -5.400 -7.902 1.00 0.00 N ATOM 46 CA HIS A 4 2.304 -4.367 -8.134 1.00 0.00 C ATOM 47 C HIS A 4 1.755 -3.008 -8.626 1.00 0.00 C ATOM 48 O HIS A 4 1.533 -2.824 -9.823 1.00 0.00 O ATOM 49 CB HIS A 4 3.357 -4.939 -9.105 1.00 0.00 C ATOM 50 CG HIS A 4 3.856 -6.277 -8.632 1.00 0.00 C ATOM 51 ND1 HIS A 4 3.167 -7.448 -8.960 1.00 0.00 N ATOM 52 CD2 HIS A 4 4.734 -6.545 -7.619 1.00 0.00 C ATOM 53 CE1 HIS A 4 3.631 -8.364 -8.105 1.00 0.00 C ATOM 54 NE2 HIS A 4 4.508 -7.847 -7.231 1.00 0.00 N ATOM 0 H HIS A 4 1.541 -6.301 -8.298 1.00 0.00 H new ATOM 0 HA HIS A 4 2.756 -4.135 -7.170 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.923 -5.040 -10.100 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.193 -4.245 -9.191 1.00 0.00 H new ATOM 0 HD2 HIS A 4 5.464 -5.867 -7.203 1.00 0.00 H new ATOM 0 HE1 HIS A 4 3.334 -9.402 -8.116 1.00 0.00 H new ATOM 0 HE2 HIS A 4 4.926 -8.326 -6.433 1.00 0.00 H new ATOM 62 N ALA A 5 1.479 -2.078 -7.711 1.00 0.00 N ATOM 63 CA ALA A 5 0.706 -0.861 -7.993 1.00 0.00 C ATOM 64 C ALA A 5 1.131 0.369 -7.151 1.00 0.00 C ATOM 65 O ALA A 5 2.297 0.536 -6.787 1.00 0.00 O ATOM 66 CB ALA A 5 -0.788 -1.231 -7.855 1.00 0.00 C ATOM 0 H ALA A 5 1.788 -2.146 -6.741 1.00 0.00 H new ATOM 0 HA ALA A 5 0.911 -0.523 -9.009 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.401 -0.352 -8.057 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.035 -2.018 -8.568 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.983 -1.585 -6.843 1.00 0.00 H new ATOM 72 N GLY A 6 0.181 1.270 -6.868 1.00 0.00 N ATOM 73 CA GLY A 6 0.354 2.413 -5.971 1.00 0.00 C ATOM 74 C GLY A 6 0.153 2.056 -4.484 1.00 0.00 C ATOM 75 O GLY A 6 0.615 1.023 -3.998 1.00 0.00 O ATOM 0 H GLY A 6 -0.755 1.219 -7.270 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.354 2.825 -6.107 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.353 3.195 -6.249 1.00 0.00 H new ATOM 79 N GLN A 7 -0.539 2.923 -3.741 1.00 0.00 N ATOM 80 CA GLN A 7 -0.782 2.754 -2.305 1.00 0.00 C ATOM 81 C GLN A 7 -1.545 1.455 -1.932 1.00 0.00 C ATOM 82 O GLN A 7 -2.508 1.082 -2.590 1.00 0.00 O ATOM 83 CB GLN A 7 -1.466 4.032 -1.784 1.00 0.00 C ATOM 84 CG GLN A 7 -1.539 4.083 -0.245 1.00 0.00 C ATOM 85 CD GLN A 7 -1.803 5.479 0.314 1.00 0.00 C ATOM 86 OE1 GLN A 7 -2.282 6.374 -0.357 1.00 0.00 O ATOM 87 NE2 GLN A 7 -1.459 5.710 1.565 1.00 0.00 N ATOM 0 H GLN A 7 -0.952 3.773 -4.124 1.00 0.00 H new ATOM 0 HA GLN A 7 0.177 2.619 -1.806 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.922 4.904 -2.147 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.474 4.092 -2.194 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.327 3.411 0.094 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.602 3.708 0.166 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.057 4.962 2.130 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.595 6.637 1.968 1.00 0.00 H new ATOM 96 N CYS A 8 -1.104 0.781 -0.864 1.00 0.00 N ATOM 97 CA CYS A 8 -1.804 -0.318 -0.178 1.00 0.00 C ATOM 98 C CYS A 8 -2.816 0.205 0.880 1.00 0.00 C ATOM 99 O CYS A 8 -3.960 -0.231 0.963 1.00 0.00 O ATOM 100 CB CYS A 8 -0.734 -1.207 0.484 1.00 0.00 C ATOM 101 SG CYS A 8 -1.371 -2.523 1.554 1.00 0.00 S ATOM 0 H CYS A 8 -0.206 0.995 -0.431 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.387 -0.886 -0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.127 -1.661 -0.300 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.072 -0.572 1.072 1.00 0.00 H new ATOM 106 N GLY A 9 -2.334 1.122 1.727 1.00 0.00 N ATOM 107 CA GLY A 9 -2.984 1.611 2.954 1.00 0.00 C ATOM 108 C GLY A 9 -1.928 2.141 3.940 1.00 0.00 C ATOM 109 O GLY A 9 -1.198 1.356 4.540 1.00 0.00 O ATOM 0 H GLY A 9 -1.431 1.569 1.568 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.692 2.402 2.708 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.554 0.806 3.418 1.00 0.00 H new ATOM 113 N GLY A 10 -1.754 3.466 4.027 1.00 0.00 N ATOM 114 CA GLY A 10 -0.684 4.106 4.814 1.00 0.00 C ATOM 115 C GLY A 10 -1.116 4.633 6.194 1.00 0.00 C ATOM 116 O GLY A 10 -2.300 4.693 6.517 1.00 0.00 O ATOM 0 H GLY A 10 -2.358 4.134 3.548 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.123 3.387 4.953 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.276 4.936 4.237 1.00 0.00 H new ATOM 120 N ILE A 11 -0.155 5.092 7.006 1.00 0.00 N ATOM 121 CA ILE A 11 -0.443 5.884 8.217 1.00 0.00 C ATOM 122 C ILE A 11 -1.367 7.088 7.885 1.00 0.00 C ATOM 123 O ILE A 11 -1.076 7.869 6.980 1.00 0.00 O ATOM 124 CB ILE A 11 0.881 6.336 8.883 1.00 0.00 C ATOM 125 CG1 ILE A 11 1.771 5.123 9.244 1.00 0.00 C ATOM 126 CG2 ILE A 11 0.611 7.193 10.134 1.00 0.00 C ATOM 127 CD1 ILE A 11 3.109 5.512 9.891 1.00 0.00 C ATOM 0 H ILE A 11 0.839 4.928 6.847 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.980 5.259 8.930 1.00 0.00 H new ATOM 0 HB ILE A 11 1.417 6.948 8.157 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.224 4.471 9.925 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.968 4.546 8.340 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.559 7.495 10.580 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.044 8.080 9.852 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.039 6.611 10.857 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.680 4.611 10.117 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.677 6.139 9.203 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.921 6.063 10.813 1.00 0.00 H new ATOM 139 N GLY A 12 -2.517 7.219 8.557 1.00 0.00 N ATOM 140 CA GLY A 12 -3.527 8.249 8.252 1.00 0.00 C ATOM 141 C GLY A 12 -4.464 7.891 7.079 1.00 0.00 C ATOM 142 O GLY A 12 -5.685 7.898 7.234 1.00 0.00 O ATOM 0 H GLY A 12 -2.778 6.611 9.333 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.130 8.425 9.143 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.017 9.185 8.022 1.00 0.00 H new ATOM 146 N TYR A 13 -3.917 7.546 5.905 1.00 0.00 N ATOM 147 CA TYR A 13 -4.693 7.003 4.772 1.00 0.00 C ATOM 148 C TYR A 13 -5.155 5.540 5.034 1.00 0.00 C ATOM 149 O TYR A 13 -4.753 4.599 4.346 1.00 0.00 O ATOM 150 CB TYR A 13 -3.908 7.182 3.453 1.00 0.00 C ATOM 151 CG TYR A 13 -4.731 7.258 2.160 1.00 0.00 C ATOM 152 CD1 TYR A 13 -5.882 6.454 1.954 1.00 0.00 C ATOM 153 CD2 TYR A 13 -4.332 8.154 1.138 1.00 0.00 C ATOM 154 CE1 TYR A 13 -6.615 6.548 0.751 1.00 0.00 C ATOM 155 CE2 TYR A 13 -5.068 8.245 -0.061 1.00 0.00 C ATOM 156 CZ TYR A 13 -6.194 7.429 -0.260 1.00 0.00 C ATOM 157 OH TYR A 13 -6.884 7.490 -1.427 1.00 0.00 O ATOM 0 H TYR A 13 -2.920 7.635 5.710 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.615 7.575 4.669 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.315 8.093 3.532 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.207 6.353 3.360 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.200 5.765 2.723 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.457 8.772 1.278 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.498 5.943 0.608 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.766 8.943 -0.828 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.466 8.148 -2.020 1.00 0.00 H new ATOM 167 N SER A 14 -6.055 5.377 6.008 1.00 0.00 N ATOM 168 CA SER A 14 -6.651 4.104 6.450 1.00 0.00 C ATOM 169 C SER A 14 -7.873 3.638 5.623 1.00 0.00 C ATOM 170 O SER A 14 -8.461 2.600 5.917 1.00 0.00 O ATOM 171 CB SER A 14 -7.058 4.237 7.931 1.00 0.00 C ATOM 172 OG SER A 14 -5.954 4.615 8.737 1.00 0.00 O ATOM 0 H SER A 14 -6.410 6.171 6.541 1.00 0.00 H new ATOM 0 HA SER A 14 -5.887 3.341 6.302 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.852 4.978 8.027 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.462 3.289 8.286 1.00 0.00 H new ATOM 0 HG SER A 14 -6.242 4.693 9.670 1.00 0.00 H new ATOM 178 N GLY A 15 -8.316 4.423 4.634 1.00 0.00 N ATOM 179 CA GLY A 15 -9.493 4.127 3.802 1.00 0.00 C ATOM 180 C GLY A 15 -9.238 3.102 2.665 1.00 0.00 C ATOM 181 O GLY A 15 -8.081 2.826 2.343 1.00 0.00 O ATOM 0 H GLY A 15 -7.859 5.300 4.383 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -10.289 3.748 4.443 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.853 5.057 3.361 1.00 0.00 H new ATOM 185 N PRO A 16 -10.293 2.555 2.020 1.00 0.00 N ATOM 186 CA PRO A 16 -10.183 1.590 0.913 1.00 0.00 C ATOM 187 C PRO A 16 -9.410 2.052 -0.356 1.00 0.00 C ATOM 188 O PRO A 16 -10.000 2.212 -1.419 1.00 0.00 O ATOM 189 CB PRO A 16 -11.636 1.190 0.592 1.00 0.00 C ATOM 190 CG PRO A 16 -12.366 1.404 1.913 1.00 0.00 C ATOM 191 CD PRO A 16 -11.689 2.663 2.445 1.00 0.00 C ATOM 0 HA PRO A 16 -9.558 0.759 1.240 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.056 1.807 -0.203 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.703 0.154 0.260 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.437 1.546 1.770 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.244 0.558 2.589 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -12.155 3.562 2.041 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -11.767 2.724 3.531 1.00 0.00 H new ATOM 199 N THR A 17 -8.081 2.181 -0.296 1.00 0.00 N ATOM 200 CA THR A 17 -7.176 2.216 -1.479 1.00 0.00 C ATOM 201 C THR A 17 -6.424 0.889 -1.661 1.00 0.00 C ATOM 202 O THR A 17 -5.206 0.868 -1.799 1.00 0.00 O ATOM 203 CB THR A 17 -6.192 3.404 -1.395 1.00 0.00 C ATOM 204 OG1 THR A 17 -5.312 3.462 -2.510 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.352 3.430 -0.113 1.00 0.00 C ATOM 0 H THR A 17 -7.581 2.267 0.589 1.00 0.00 H new ATOM 0 HA THR A 17 -7.802 2.359 -2.360 1.00 0.00 H new ATOM 0 HB THR A 17 -6.843 4.278 -1.392 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.844 2.606 -2.603 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.687 4.294 -0.131 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.011 3.497 0.753 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.760 2.517 -0.048 1.00 0.00 H new ATOM 213 N VAL A 18 -7.141 -0.238 -1.647 1.00 0.00 N ATOM 214 CA VAL A 18 -6.559 -1.584 -1.530 1.00 0.00 C ATOM 215 C VAL A 18 -6.409 -2.348 -2.878 1.00 0.00 C ATOM 216 O VAL A 18 -7.333 -2.415 -3.689 1.00 0.00 O ATOM 217 CB VAL A 18 -7.332 -2.353 -0.438 1.00 0.00 C ATOM 218 CG1 VAL A 18 -8.793 -2.612 -0.840 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.613 -3.653 -0.048 1.00 0.00 C ATOM 0 H VAL A 18 -8.159 -0.244 -1.718 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.518 -1.488 -1.221 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.355 -1.715 0.445 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.299 -3.156 -0.042 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.298 -1.661 -1.008 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.819 -3.203 -1.755 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.186 -4.168 0.723 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -6.523 -4.296 -0.924 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.619 -3.419 0.334 1.00 0.00 H new ATOM 229 N CYS A 19 -5.226 -2.930 -3.120 1.00 0.00 N ATOM 230 CA CYS A 19 -4.873 -3.731 -4.308 1.00 0.00 C ATOM 231 C CYS A 19 -5.400 -5.198 -4.289 1.00 0.00 C ATOM 232 O CYS A 19 -5.973 -5.663 -3.305 1.00 0.00 O ATOM 233 CB CYS A 19 -3.348 -3.695 -4.468 1.00 0.00 C ATOM 234 SG CYS A 19 -2.466 -4.514 -3.113 1.00 0.00 S ATOM 0 H CYS A 19 -4.450 -2.853 -2.463 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.374 -3.281 -5.165 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.077 -4.172 -5.410 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.021 -2.657 -4.531 1.00 0.00 H new ATOM 239 N ALA A 20 -5.182 -5.955 -5.378 1.00 0.00 N ATOM 240 CA ALA A 20 -5.674 -7.334 -5.555 1.00 0.00 C ATOM 241 C ALA A 20 -4.685 -8.453 -5.127 1.00 0.00 C ATOM 242 O ALA A 20 -3.522 -8.465 -5.521 1.00 0.00 O ATOM 243 CB ALA A 20 -6.110 -7.512 -7.016 1.00 0.00 C ATOM 0 H ALA A 20 -4.647 -5.618 -6.178 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.515 -7.455 -4.873 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.477 -8.527 -7.165 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.903 -6.802 -7.248 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.259 -7.334 -7.674 1.00 0.00 H new ATOM 249 N SER A 21 -5.188 -9.436 -4.370 1.00 0.00 N ATOM 250 CA SER A 21 -4.516 -10.603 -3.762 1.00 0.00 C ATOM 251 C SER A 21 -3.179 -11.113 -4.385 1.00 0.00 C ATOM 252 O SER A 21 -3.180 -11.832 -5.390 1.00 0.00 O ATOM 253 CB SER A 21 -5.542 -11.752 -3.672 1.00 0.00 C ATOM 254 OG SER A 21 -5.825 -12.271 -4.961 1.00 0.00 O ATOM 0 H SER A 21 -6.182 -9.438 -4.141 1.00 0.00 H new ATOM 0 HA SER A 21 -4.177 -10.240 -2.792 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.153 -12.544 -3.032 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.461 -11.391 -3.210 1.00 0.00 H new ATOM 0 HG SER A 21 -5.009 -12.261 -5.504 1.00 0.00 H new ATOM 260 N GLY A 22 -2.052 -10.837 -3.720 1.00 0.00 N ATOM 261 CA GLY A 22 -0.729 -11.436 -3.977 1.00 0.00 C ATOM 262 C GLY A 22 0.385 -10.419 -3.688 1.00 0.00 C ATOM 263 O GLY A 22 1.015 -9.919 -4.613 1.00 0.00 O ATOM 0 H GLY A 22 -2.031 -10.162 -2.955 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.595 -12.319 -3.352 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.668 -11.767 -5.014 1.00 0.00 H new ATOM 267 N THR A 23 0.529 -10.078 -2.400 1.00 0.00 N ATOM 268 CA THR A 23 0.773 -8.693 -1.942 1.00 0.00 C ATOM 269 C THR A 23 1.821 -8.569 -0.820 1.00 0.00 C ATOM 270 O THR A 23 1.727 -9.293 0.172 1.00 0.00 O ATOM 271 CB THR A 23 -0.552 -8.126 -1.384 1.00 0.00 C ATOM 272 OG1 THR A 23 -1.568 -8.221 -2.369 1.00 0.00 O ATOM 273 CG2 THR A 23 -0.429 -6.669 -0.919 1.00 0.00 C ATOM 0 H THR A 23 0.480 -10.755 -1.639 1.00 0.00 H new ATOM 0 HA THR A 23 1.153 -8.150 -2.808 1.00 0.00 H new ATOM 0 HB THR A 23 -0.809 -8.725 -0.510 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.207 -7.948 -3.238 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.391 -6.326 -0.538 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.319 -6.601 -0.130 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.128 -6.043 -1.759 1.00 0.00 H new ATOM 281 N THR A 24 2.724 -7.586 -0.890 1.00 0.00 N ATOM 282 CA THR A 24 3.589 -7.147 0.226 1.00 0.00 C ATOM 283 C THR A 24 3.478 -5.627 0.506 1.00 0.00 C ATOM 284 O THR A 24 4.038 -4.771 -0.184 1.00 0.00 O ATOM 285 CB THR A 24 5.026 -7.679 0.059 1.00 0.00 C ATOM 286 OG1 THR A 24 5.801 -7.414 1.207 1.00 0.00 O ATOM 287 CG2 THR A 24 5.766 -7.139 -1.163 1.00 0.00 C ATOM 0 H THR A 24 2.883 -7.054 -1.746 1.00 0.00 H new ATOM 0 HA THR A 24 3.218 -7.603 1.144 1.00 0.00 H new ATOM 0 HB THR A 24 4.903 -8.752 -0.089 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.708 -7.762 1.077 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.768 -7.567 -1.200 1.00 0.00 H new ATOM 0 HG22 THR A 24 5.222 -7.411 -2.067 1.00 0.00 H new ATOM 0 HG23 THR A 24 5.837 -6.053 -1.095 1.00 0.00 H new ATOM 295 N CYS A 25 2.684 -5.279 1.529 1.00 0.00 N ATOM 296 CA CYS A 25 2.297 -3.918 1.940 1.00 0.00 C ATOM 297 C CYS A 25 3.465 -3.173 2.650 1.00 0.00 C ATOM 298 O CYS A 25 3.841 -3.543 3.761 1.00 0.00 O ATOM 299 CB CYS A 25 1.050 -4.082 2.836 1.00 0.00 C ATOM 300 SG CYS A 25 0.028 -2.632 3.187 1.00 0.00 S ATOM 0 H CYS A 25 2.266 -5.987 2.133 1.00 0.00 H new ATOM 0 HA CYS A 25 2.064 -3.291 1.079 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.409 -4.833 2.374 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.382 -4.490 3.791 1.00 0.00 H new ATOM 305 N GLN A 26 4.087 -2.190 1.986 1.00 0.00 N ATOM 306 CA GLN A 26 5.472 -1.750 2.251 1.00 0.00 C ATOM 307 C GLN A 26 5.632 -0.367 2.946 1.00 0.00 C ATOM 308 O GLN A 26 4.775 0.092 3.692 1.00 0.00 O ATOM 309 CB GLN A 26 6.247 -1.868 0.910 1.00 0.00 C ATOM 310 CG GLN A 26 7.603 -2.592 1.045 1.00 0.00 C ATOM 311 CD GLN A 26 7.502 -4.007 1.615 1.00 0.00 C ATOM 312 OE1 GLN A 26 8.325 -4.442 2.404 1.00 0.00 O ATOM 313 NE2 GLN A 26 6.489 -4.755 1.239 1.00 0.00 N ATOM 0 H GLN A 26 3.638 -1.666 1.235 1.00 0.00 H new ATOM 0 HA GLN A 26 5.900 -2.405 3.010 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.629 -2.402 0.188 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.416 -0.869 0.508 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.076 -2.640 0.064 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.257 -2.000 1.686 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.802 -4.389 0.579 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.390 -5.701 1.607 1.00 0.00 H new ATOM 322 N VAL A 27 6.755 0.327 2.712 1.00 0.00 N ATOM 323 CA VAL A 27 7.034 1.673 3.237 1.00 0.00 C ATOM 324 C VAL A 27 8.092 2.428 2.401 1.00 0.00 C ATOM 325 O VAL A 27 9.269 2.084 2.407 1.00 0.00 O ATOM 326 CB VAL A 27 7.375 1.624 4.746 1.00 0.00 C ATOM 327 CG1 VAL A 27 8.547 0.694 5.113 1.00 0.00 C ATOM 328 CG2 VAL A 27 7.631 3.034 5.304 1.00 0.00 C ATOM 0 H VAL A 27 7.514 -0.041 2.138 1.00 0.00 H new ATOM 0 HA VAL A 27 6.120 2.258 3.138 1.00 0.00 H new ATOM 0 HB VAL A 27 6.490 1.192 5.214 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.712 0.725 6.190 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.310 -0.326 4.811 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.449 1.025 4.598 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.868 2.968 6.366 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.467 3.489 4.773 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.739 3.646 5.169 1.00 0.00 H new ATOM 338 N LEU A 28 7.677 3.470 1.668 1.00 0.00 N ATOM 339 CA LEU A 28 8.573 4.373 0.918 1.00 0.00 C ATOM 340 C LEU A 28 8.969 5.588 1.789 1.00 0.00 C ATOM 341 O LEU A 28 10.134 5.815 2.101 1.00 0.00 O ATOM 342 CB LEU A 28 7.885 4.798 -0.397 1.00 0.00 C ATOM 343 CG LEU A 28 8.053 3.761 -1.522 1.00 0.00 C ATOM 344 CD1 LEU A 28 7.534 2.362 -1.151 1.00 0.00 C ATOM 345 CD2 LEU A 28 7.337 4.262 -2.782 1.00 0.00 C ATOM 0 H LEU A 28 6.692 3.717 1.575 1.00 0.00 H new ATOM 0 HA LEU A 28 9.496 3.852 0.664 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.823 4.956 -0.211 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.297 5.753 -0.725 1.00 0.00 H new ATOM 0 HG LEU A 28 9.123 3.655 -1.698 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.685 1.684 -1.991 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.078 1.991 -0.282 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.471 2.419 -0.917 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.453 3.531 -3.582 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.277 4.400 -2.568 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.771 5.212 -3.093 1.00 0.00 H new ATOM 357 N ASN A 29 7.955 6.337 2.231 1.00 0.00 N ATOM 358 CA ASN A 29 7.982 7.188 3.426 1.00 0.00 C ATOM 359 C ASN A 29 6.889 6.704 4.415 1.00 0.00 C ATOM 360 O ASN A 29 5.875 6.157 3.968 1.00 0.00 O ATOM 361 CB ASN A 29 7.771 8.650 2.997 1.00 0.00 C ATOM 362 CG ASN A 29 8.981 9.223 2.262 1.00 0.00 C ATOM 363 OD1 ASN A 29 9.741 10.008 2.805 1.00 0.00 O ATOM 364 ND2 ASN A 29 9.189 8.864 1.010 1.00 0.00 N ATOM 0 H ASN A 29 7.057 6.369 1.748 1.00 0.00 H new ATOM 0 HA ASN A 29 8.943 7.123 3.936 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.894 8.713 2.352 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.563 9.258 3.878 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.985 9.243 0.496 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.554 8.208 0.555 1.00 0.00 H new ATOM 371 N PRO A 30 7.051 6.896 5.741 1.00 0.00 N ATOM 372 CA PRO A 30 6.110 6.407 6.763 1.00 0.00 C ATOM 373 C PRO A 30 4.611 6.643 6.444 1.00 0.00 C ATOM 374 O PRO A 30 3.771 5.779 6.684 1.00 0.00 O ATOM 375 CB PRO A 30 6.574 7.034 8.094 1.00 0.00 C ATOM 376 CG PRO A 30 7.590 8.109 7.699 1.00 0.00 C ATOM 377 CD PRO A 30 8.159 7.601 6.376 1.00 0.00 C ATOM 0 HA PRO A 30 6.143 5.318 6.808 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.735 7.467 8.639 1.00 0.00 H new ATOM 0 HB3 PRO A 30 7.026 6.286 8.745 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.117 9.084 7.583 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.369 8.220 8.453 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.512 8.424 5.755 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.008 6.938 6.539 1.00 0.00 H new ATOM 385 N TYR A 31 4.269 7.792 5.852 1.00 0.00 N ATOM 386 CA TYR A 31 2.894 8.197 5.500 1.00 0.00 C ATOM 387 C TYR A 31 2.314 7.635 4.172 1.00 0.00 C ATOM 388 O TYR A 31 1.250 8.066 3.734 1.00 0.00 O ATOM 389 CB TYR A 31 2.836 9.732 5.559 1.00 0.00 C ATOM 390 CG TYR A 31 3.021 10.267 6.969 1.00 0.00 C ATOM 391 CD1 TYR A 31 1.932 10.222 7.869 1.00 0.00 C ATOM 392 CD2 TYR A 31 4.309 10.605 7.445 1.00 0.00 C ATOM 393 CE1 TYR A 31 2.125 10.543 9.227 1.00 0.00 C ATOM 394 CE2 TYR A 31 4.501 10.908 8.812 1.00 0.00 C ATOM 395 CZ TYR A 31 3.407 10.870 9.699 1.00 0.00 C ATOM 396 OH TYR A 31 3.594 11.141 11.015 1.00 0.00 O ATOM 0 H TYR A 31 4.963 8.494 5.594 1.00 0.00 H new ATOM 0 HA TYR A 31 2.233 7.736 6.234 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.609 10.147 4.912 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.877 10.072 5.168 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.951 9.941 7.515 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.146 10.632 6.764 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.286 10.538 9.907 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.484 11.168 9.176 1.00 0.00 H new ATOM 0 HH TYR A 31 4.539 11.347 11.176 1.00 0.00 H new ATOM 406 N TYR A 32 2.976 6.666 3.529 1.00 0.00 N ATOM 407 CA TYR A 32 2.573 6.099 2.229 1.00 0.00 C ATOM 408 C TYR A 32 3.192 4.689 1.997 1.00 0.00 C ATOM 409 O TYR A 32 4.206 4.520 1.317 1.00 0.00 O ATOM 410 CB TYR A 32 2.843 7.148 1.117 1.00 0.00 C ATOM 411 CG TYR A 32 2.784 6.724 -0.350 1.00 0.00 C ATOM 412 CD1 TYR A 32 2.157 5.525 -0.772 1.00 0.00 C ATOM 413 CD2 TYR A 32 3.420 7.541 -1.314 1.00 0.00 C ATOM 414 CE1 TYR A 32 2.313 5.083 -2.105 1.00 0.00 C ATOM 415 CE2 TYR A 32 3.627 7.065 -2.626 1.00 0.00 C ATOM 416 CZ TYR A 32 3.097 5.820 -3.007 1.00 0.00 C ATOM 417 OH TYR A 32 3.352 5.316 -4.242 1.00 0.00 O ATOM 0 H TYR A 32 3.825 6.243 3.903 1.00 0.00 H new ATOM 0 HA TYR A 32 1.501 5.902 2.208 1.00 0.00 H new ATOM 0 HB2 TYR A 32 2.126 7.958 1.252 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.834 7.566 1.296 1.00 0.00 H new ATOM 0 HD1 TYR A 32 1.562 4.951 -0.077 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.749 8.534 -1.044 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.827 4.175 -2.431 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.190 7.655 -3.334 1.00 0.00 H new ATOM 0 HH TYR A 32 3.907 5.948 -4.745 1.00 0.00 H new ATOM 427 N SER A 33 2.536 3.660 2.554 1.00 0.00 N ATOM 428 CA SER A 33 2.765 2.231 2.249 1.00 0.00 C ATOM 429 C SER A 33 2.271 1.810 0.841 1.00 0.00 C ATOM 430 O SER A 33 1.084 1.957 0.538 1.00 0.00 O ATOM 431 CB SER A 33 2.087 1.356 3.318 1.00 0.00 C ATOM 432 OG SER A 33 2.067 0.004 2.890 1.00 0.00 O ATOM 0 H SER A 33 1.806 3.799 3.253 1.00 0.00 H new ATOM 0 HA SER A 33 3.845 2.082 2.258 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.623 1.440 4.263 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.070 1.706 3.496 1.00 0.00 H new ATOM 0 HG SER A 33 1.242 -0.425 3.200 1.00 0.00 H new ATOM 438 N GLN A 34 3.155 1.255 0.004 1.00 0.00 N ATOM 439 CA GLN A 34 2.885 0.778 -1.371 1.00 0.00 C ATOM 440 C GLN A 34 2.542 -0.733 -1.454 1.00 0.00 C ATOM 441 O GLN A 34 2.972 -1.515 -0.608 1.00 0.00 O ATOM 442 CB GLN A 34 4.115 1.122 -2.235 1.00 0.00 C ATOM 443 CG GLN A 34 3.900 0.884 -3.749 1.00 0.00 C ATOM 444 CD GLN A 34 5.055 1.349 -4.630 1.00 0.00 C ATOM 445 OE1 GLN A 34 6.165 1.577 -4.179 1.00 0.00 O ATOM 446 NE2 GLN A 34 4.828 1.517 -5.917 1.00 0.00 N ATOM 0 H GLN A 34 4.129 1.116 0.274 1.00 0.00 H new ATOM 0 HA GLN A 34 1.992 1.282 -1.742 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.379 2.167 -2.075 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.962 0.524 -1.899 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.736 -0.180 -3.917 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.991 1.399 -4.060 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.902 1.328 -6.300 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.578 1.836 -6.530 1.00 0.00 H new ATOM 455 N CYS A 35 1.788 -1.142 -2.480 1.00 0.00 N ATOM 456 CA CYS A 35 1.524 -2.550 -2.823 1.00 0.00 C ATOM 457 C CYS A 35 2.507 -3.130 -3.878 1.00 0.00 C ATOM 458 O CYS A 35 2.387 -2.821 -5.066 1.00 0.00 O ATOM 459 CB CYS A 35 0.065 -2.676 -3.279 1.00 0.00 C ATOM 460 SG CYS A 35 -0.416 -4.375 -3.681 1.00 0.00 S ATOM 0 H CYS A 35 1.330 -0.487 -3.114 1.00 0.00 H new ATOM 0 HA CYS A 35 1.692 -3.152 -1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.588 -2.297 -2.493 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.091 -2.045 -4.154 1.00 0.00 H new ATOM 465 N LEU A 36 3.451 -3.973 -3.442 1.00 0.00 N ATOM 466 CA LEU A 36 4.262 -4.867 -4.288 1.00 0.00 C ATOM 467 C LEU A 36 3.900 -6.366 -4.096 1.00 0.00 C ATOM 468 O LEU A 36 4.667 -7.234 -4.569 1.00 0.00 O ATOM 469 CB LEU A 36 5.769 -4.627 -4.037 1.00 0.00 C ATOM 470 CG LEU A 36 6.315 -3.182 -4.084 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.964 -2.447 -5.384 1.00 0.00 C ATOM 472 CD2 LEU A 36 5.941 -2.349 -2.846 1.00 0.00 C ATOM 473 OXT LEU A 36 2.861 -6.643 -3.443 1.00 0.00 O ATOM 0 H LEU A 36 3.682 -4.057 -2.452 1.00 0.00 H new ATOM 0 HA LEU A 36 4.031 -4.622 -5.325 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.009 -5.038 -3.056 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.322 -5.212 -4.772 1.00 0.00 H new ATOM 0 HG LEU A 36 7.399 -3.294 -4.068 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.376 -1.438 -5.354 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.386 -2.986 -6.232 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.881 -2.393 -5.491 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.356 -1.346 -2.944 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.856 -2.287 -2.764 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.346 -2.823 -1.952 1.00 0.00 H new TER 485 LEU A 36