USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 SER H1 : A 1 SER N : A 30 GLU C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 30 GLU C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.415 USER MOD Single : A 10 THR OG1 : rot 19:sc= -0.239 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -2.46 X(o=-2.5,f=-2.5) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -4.71! K(o=-4.7!,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.557 -1.012 -6.631 1.00 0.00 N ATOM 2 CA SER A 1 -3.713 -0.454 -5.871 1.00 0.00 C ATOM 3 C SER A 1 -4.280 -1.515 -4.922 1.00 0.00 C ATOM 4 O SER A 1 -4.475 -2.657 -5.290 1.00 0.00 O ATOM 5 CB SER A 1 -4.799 0.004 -6.867 1.00 0.00 C ATOM 6 OG SER A 1 -5.129 -1.155 -7.622 1.00 0.00 O ATOM 0 H3 SER A 1 -2.179 -0.285 -7.272 1.00 0.00 H new ATOM 0 HA SER A 1 -3.382 0.398 -5.278 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.672 0.395 -6.345 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.430 0.802 -7.512 1.00 0.00 H new ATOM 0 HG SER A 1 -5.822 -0.932 -8.278 1.00 0.00 H new ATOM 12 N CYS A 2 -4.520 -1.070 -3.720 1.00 0.00 N ATOM 13 CA CYS A 2 -5.072 -1.931 -2.635 1.00 0.00 C ATOM 14 C CYS A 2 -6.563 -1.594 -2.415 1.00 0.00 C ATOM 15 O CYS A 2 -6.994 -1.341 -1.307 1.00 0.00 O ATOM 16 CB CYS A 2 -4.190 -1.646 -1.412 1.00 0.00 C ATOM 17 SG CYS A 2 -3.883 0.088 -1.009 1.00 0.00 S ATOM 0 H CYS A 2 -4.349 -0.106 -3.435 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.050 -2.996 -2.865 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.650 -2.119 -0.545 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.227 -2.133 -1.567 1.00 0.00 H new ATOM 22 N VAL A 3 -7.282 -1.619 -3.513 1.00 0.00 N ATOM 23 CA VAL A 3 -8.760 -1.327 -3.579 1.00 0.00 C ATOM 24 C VAL A 3 -9.596 -1.905 -2.439 1.00 0.00 C ATOM 25 O VAL A 3 -10.369 -1.209 -1.808 1.00 0.00 O ATOM 26 CB VAL A 3 -9.334 -1.871 -4.904 1.00 0.00 C ATOM 27 CG1 VAL A 3 -10.759 -1.307 -5.132 1.00 0.00 C ATOM 28 CG2 VAL A 3 -8.429 -1.441 -6.055 1.00 0.00 C ATOM 0 H VAL A 3 -6.880 -1.844 -4.423 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.831 -0.242 -3.499 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.383 -2.959 -4.857 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.158 -1.695 -6.069 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.406 -1.610 -4.309 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.716 -0.219 -5.179 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.829 -1.822 -6.994 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.384 -0.353 -6.095 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.427 -1.840 -5.899 1.00 0.00 H new ATOM 38 N TYR A 4 -9.414 -3.175 -2.226 1.00 0.00 N ATOM 39 CA TYR A 4 -10.155 -3.880 -1.148 1.00 0.00 C ATOM 40 C TYR A 4 -9.056 -4.419 -0.252 1.00 0.00 C ATOM 41 O TYR A 4 -8.961 -4.102 0.918 1.00 0.00 O ATOM 42 CB TYR A 4 -10.967 -4.995 -1.785 1.00 0.00 C ATOM 43 CG TYR A 4 -12.324 -4.445 -2.247 1.00 0.00 C ATOM 44 CD1 TYR A 4 -13.388 -4.364 -1.368 1.00 0.00 C ATOM 45 CD2 TYR A 4 -12.501 -4.021 -3.550 1.00 0.00 C ATOM 46 CE1 TYR A 4 -14.605 -3.869 -1.786 1.00 0.00 C ATOM 47 CE2 TYR A 4 -13.718 -3.525 -3.967 1.00 0.00 C ATOM 48 CZ TYR A 4 -14.778 -3.446 -3.087 1.00 0.00 C ATOM 49 OH TYR A 4 -15.996 -2.950 -3.505 1.00 0.00 O ATOM 0 H TYR A 4 -8.774 -3.763 -2.761 1.00 0.00 H new ATOM 0 HA TYR A 4 -10.852 -3.258 -0.587 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -10.425 -5.414 -2.633 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.116 -5.804 -1.070 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -13.265 -4.691 -0.346 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -11.679 -4.079 -4.248 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -15.429 -3.812 -1.090 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -13.842 -3.196 -4.988 1.00 0.00 H new ATOM 0 HH TYR A 4 -15.940 -2.698 -4.450 1.00 0.00 H new ATOM 59 N ILE A 5 -8.258 -5.238 -0.881 1.00 0.00 N ATOM 60 CA ILE A 5 -7.105 -5.884 -0.223 1.00 0.00 C ATOM 61 C ILE A 5 -6.102 -4.766 0.116 1.00 0.00 C ATOM 62 O ILE A 5 -6.040 -3.813 -0.629 1.00 0.00 O ATOM 63 CB ILE A 5 -6.457 -6.896 -1.195 1.00 0.00 C ATOM 64 CG1 ILE A 5 -6.485 -6.370 -2.668 1.00 0.00 C ATOM 65 CG2 ILE A 5 -7.195 -8.247 -1.097 1.00 0.00 C ATOM 66 CD1 ILE A 5 -5.285 -6.931 -3.453 1.00 0.00 C ATOM 0 H ILE A 5 -8.370 -5.490 -1.863 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.410 -6.420 0.676 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.413 -7.027 -0.911 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.416 -6.667 -3.151 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.456 -5.280 -2.674 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.739 -8.961 -1.782 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.125 -8.627 -0.078 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.243 -8.109 -1.362 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.314 -6.559 -4.477 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.358 -6.612 -2.977 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.333 -8.020 -3.461 1.00 0.00 H new ATOM 78 N PRO A 6 -5.355 -4.880 1.189 1.00 0.00 N ATOM 79 CA PRO A 6 -4.209 -3.966 1.480 1.00 0.00 C ATOM 80 C PRO A 6 -3.150 -4.037 0.371 1.00 0.00 C ATOM 81 O PRO A 6 -3.296 -4.765 -0.593 1.00 0.00 O ATOM 82 CB PRO A 6 -3.660 -4.408 2.833 1.00 0.00 C ATOM 83 CG PRO A 6 -4.285 -5.771 3.127 1.00 0.00 C ATOM 84 CD PRO A 6 -5.544 -5.904 2.247 1.00 0.00 C ATOM 0 HA PRO A 6 -4.521 -2.922 1.513 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.572 -4.477 2.807 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.916 -3.688 3.610 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.578 -6.572 2.909 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.545 -5.854 4.182 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.630 -6.904 1.823 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.453 -5.722 2.821 1.00 0.00 H new ATOM 92 N CYS A 7 -2.106 -3.268 0.551 1.00 0.00 N ATOM 93 CA CYS A 7 -1.006 -3.245 -0.461 1.00 0.00 C ATOM 94 C CYS A 7 -0.314 -4.608 -0.510 1.00 0.00 C ATOM 95 O CYS A 7 -0.331 -5.256 -1.539 1.00 0.00 O ATOM 96 CB CYS A 7 0.005 -2.147 -0.086 1.00 0.00 C ATOM 97 SG CYS A 7 1.439 -2.045 -1.181 1.00 0.00 S ATOM 0 H CYS A 7 -1.968 -2.655 1.355 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.420 -3.031 -1.446 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.506 -1.184 -0.087 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.353 -2.323 0.932 1.00 0.00 H new ATOM 102 N THR A 8 0.263 -4.991 0.604 1.00 0.00 N ATOM 103 CA THR A 8 0.989 -6.301 0.750 1.00 0.00 C ATOM 104 C THR A 8 1.793 -6.740 -0.471 1.00 0.00 C ATOM 105 O THR A 8 1.854 -7.903 -0.828 1.00 0.00 O ATOM 106 CB THR A 8 -0.044 -7.397 1.115 1.00 0.00 C ATOM 107 OG1 THR A 8 -1.233 -7.138 0.379 1.00 0.00 O ATOM 108 CG2 THR A 8 -0.425 -7.197 2.561 1.00 0.00 C ATOM 0 H THR A 8 0.262 -4.428 1.454 1.00 0.00 H new ATOM 0 HA THR A 8 1.729 -6.153 1.537 1.00 0.00 H new ATOM 0 HB THR A 8 0.365 -8.388 0.916 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.904 -7.820 0.591 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.153 -7.953 2.853 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.463 -7.287 3.187 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.860 -6.206 2.689 1.00 0.00 H new ATOM 116 N VAL A 9 2.390 -5.751 -1.067 1.00 0.00 N ATOM 117 CA VAL A 9 3.228 -5.979 -2.277 1.00 0.00 C ATOM 118 C VAL A 9 4.455 -5.078 -2.132 1.00 0.00 C ATOM 119 O VAL A 9 5.556 -5.561 -1.966 1.00 0.00 O ATOM 120 CB VAL A 9 2.375 -5.627 -3.543 1.00 0.00 C ATOM 121 CG1 VAL A 9 3.274 -5.467 -4.807 1.00 0.00 C ATOM 122 CG2 VAL A 9 1.362 -6.774 -3.791 1.00 0.00 C ATOM 0 H VAL A 9 2.333 -4.779 -0.764 1.00 0.00 H new ATOM 0 HA VAL A 9 3.554 -7.014 -2.383 1.00 0.00 H new ATOM 0 HB VAL A 9 1.862 -4.682 -3.365 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.651 -5.223 -5.668 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.995 -4.666 -4.642 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.805 -6.400 -4.996 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.760 -6.544 -4.670 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.902 -7.707 -3.955 1.00 0.00 H new ATOM 0 HG23 VAL A 9 0.711 -6.879 -2.923 1.00 0.00 H new ATOM 132 N THR A 10 4.218 -3.795 -2.199 1.00 0.00 N ATOM 133 CA THR A 10 5.330 -2.800 -2.065 1.00 0.00 C ATOM 134 C THR A 10 5.425 -2.347 -0.600 1.00 0.00 C ATOM 135 O THR A 10 6.316 -1.609 -0.231 1.00 0.00 O ATOM 136 CB THR A 10 5.044 -1.604 -2.984 1.00 0.00 C ATOM 137 OG1 THR A 10 3.713 -1.204 -2.695 1.00 0.00 O ATOM 138 CG2 THR A 10 5.030 -2.042 -4.469 1.00 0.00 C ATOM 0 H THR A 10 3.294 -3.387 -2.342 1.00 0.00 H new ATOM 0 HA THR A 10 6.280 -3.249 -2.356 1.00 0.00 H new ATOM 0 HB THR A 10 5.797 -0.831 -2.829 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.444 -1.566 -1.825 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.825 -1.178 -5.101 1.00 0.00 H new ATOM 0 HG22 THR A 10 6.000 -2.463 -4.733 1.00 0.00 H new ATOM 0 HG23 THR A 10 4.255 -2.793 -4.619 1.00 0.00 H new ATOM 146 N ALA A 11 4.493 -2.809 0.198 1.00 0.00 N ATOM 147 CA ALA A 11 4.460 -2.459 1.643 1.00 0.00 C ATOM 148 C ALA A 11 5.758 -2.873 2.362 1.00 0.00 C ATOM 149 O ALA A 11 6.048 -2.377 3.434 1.00 0.00 O ATOM 150 CB ALA A 11 3.258 -3.165 2.280 1.00 0.00 C ATOM 0 H ALA A 11 3.740 -3.427 -0.103 1.00 0.00 H new ATOM 0 HA ALA A 11 4.370 -1.377 1.743 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.214 -2.922 3.342 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.341 -2.833 1.793 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.363 -4.243 2.158 1.00 0.00 H new ATOM 156 N LEU A 12 6.492 -3.771 1.746 1.00 0.00 N ATOM 157 CA LEU A 12 7.776 -4.268 2.322 1.00 0.00 C ATOM 158 C LEU A 12 8.766 -3.145 2.651 1.00 0.00 C ATOM 159 O LEU A 12 9.477 -3.229 3.634 1.00 0.00 O ATOM 160 CB LEU A 12 8.429 -5.267 1.323 1.00 0.00 C ATOM 161 CG LEU A 12 8.719 -4.611 -0.069 1.00 0.00 C ATOM 162 CD1 LEU A 12 10.197 -4.148 -0.149 1.00 0.00 C ATOM 163 CD2 LEU A 12 8.477 -5.649 -1.189 1.00 0.00 C ATOM 0 H LEU A 12 6.246 -4.187 0.848 1.00 0.00 H new ATOM 0 HA LEU A 12 7.538 -4.760 3.265 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.360 -5.644 1.746 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.770 -6.125 1.188 1.00 0.00 H new ATOM 0 HG LEU A 12 8.057 -3.754 -0.191 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.384 -3.694 -1.122 1.00 0.00 H new ATOM 0 HD12 LEU A 12 10.392 -3.417 0.636 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.855 -5.007 -0.017 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.679 -5.192 -2.158 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.140 -6.502 -1.044 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.441 -5.986 -1.155 1.00 0.00 H new ATOM 175 N LEU A 13 8.784 -2.130 1.822 1.00 0.00 N ATOM 176 CA LEU A 13 9.701 -0.986 2.041 1.00 0.00 C ATOM 177 C LEU A 13 9.039 0.088 2.916 1.00 0.00 C ATOM 178 O LEU A 13 9.703 0.994 3.384 1.00 0.00 O ATOM 179 CB LEU A 13 10.118 -0.395 0.662 1.00 0.00 C ATOM 180 CG LEU A 13 8.889 0.109 -0.144 1.00 0.00 C ATOM 181 CD1 LEU A 13 9.066 1.600 -0.527 1.00 0.00 C ATOM 182 CD2 LEU A 13 8.750 -0.720 -1.443 1.00 0.00 C ATOM 0 H LEU A 13 8.192 -2.052 0.995 1.00 0.00 H new ATOM 0 HA LEU A 13 10.589 -1.335 2.567 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.815 0.429 0.815 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.645 -1.155 0.085 1.00 0.00 H new ATOM 0 HG LEU A 13 7.999 -0.002 0.476 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.196 1.937 -1.091 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.165 2.199 0.378 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.961 1.715 -1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.888 -0.367 -2.009 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.651 -0.606 -2.045 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.613 -1.771 -1.191 1.00 0.00 H new ATOM 194 N GLY A 14 7.750 -0.061 3.106 1.00 0.00 N ATOM 195 CA GLY A 14 6.956 0.896 3.937 1.00 0.00 C ATOM 196 C GLY A 14 5.824 1.554 3.148 1.00 0.00 C ATOM 197 O GLY A 14 5.355 2.606 3.540 1.00 0.00 O ATOM 0 H GLY A 14 7.203 -0.825 2.709 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.538 0.368 4.794 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.618 1.668 4.329 1.00 0.00 H new ATOM 201 N CYS A 15 5.411 0.934 2.068 1.00 0.00 N ATOM 202 CA CYS A 15 4.307 1.535 1.260 1.00 0.00 C ATOM 203 C CYS A 15 2.915 1.187 1.820 1.00 0.00 C ATOM 204 O CYS A 15 2.249 0.252 1.416 1.00 0.00 O ATOM 205 CB CYS A 15 4.455 1.058 -0.206 1.00 0.00 C ATOM 206 SG CYS A 15 4.160 2.375 -1.414 1.00 0.00 S ATOM 0 H CYS A 15 5.784 0.052 1.717 1.00 0.00 H new ATOM 0 HA CYS A 15 4.387 2.621 1.309 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.458 0.657 -0.352 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.756 0.242 -0.389 1.00 0.00 H new ATOM 211 N SER A 16 2.554 2.011 2.769 1.00 0.00 N ATOM 212 CA SER A 16 1.252 1.926 3.501 1.00 0.00 C ATOM 213 C SER A 16 0.071 2.198 2.569 1.00 0.00 C ATOM 214 O SER A 16 0.045 3.209 1.896 1.00 0.00 O ATOM 215 CB SER A 16 1.242 2.960 4.617 1.00 0.00 C ATOM 216 OG SER A 16 2.250 2.523 5.518 1.00 0.00 O ATOM 0 H SER A 16 3.143 2.782 3.083 1.00 0.00 H new ATOM 0 HA SER A 16 1.151 0.918 3.904 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.457 3.958 4.235 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.268 3.008 5.104 1.00 0.00 H new ATOM 0 HG SER A 16 2.307 3.146 6.272 1.00 0.00 H new ATOM 222 N CYS A 17 -0.873 1.292 2.569 1.00 0.00 N ATOM 223 CA CYS A 17 -2.075 1.450 1.696 1.00 0.00 C ATOM 224 C CYS A 17 -2.927 2.686 2.054 1.00 0.00 C ATOM 225 O CYS A 17 -3.861 2.610 2.830 1.00 0.00 O ATOM 226 CB CYS A 17 -2.938 0.181 1.804 1.00 0.00 C ATOM 227 SG CYS A 17 -4.503 0.275 0.903 1.00 0.00 S ATOM 0 H CYS A 17 -0.863 0.446 3.139 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.720 1.599 0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.366 -0.668 1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.147 -0.015 2.856 1.00 0.00 H new ATOM 232 N SER A 18 -2.557 3.795 1.463 1.00 0.00 N ATOM 233 CA SER A 18 -3.272 5.090 1.687 1.00 0.00 C ATOM 234 C SER A 18 -4.204 5.271 0.486 1.00 0.00 C ATOM 235 O SER A 18 -3.759 5.124 -0.635 1.00 0.00 O ATOM 236 CB SER A 18 -2.255 6.242 1.746 1.00 0.00 C ATOM 237 OG SER A 18 -1.284 5.813 2.691 1.00 0.00 O ATOM 0 H SER A 18 -1.769 3.858 0.818 1.00 0.00 H new ATOM 0 HA SER A 18 -3.827 5.088 2.625 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.805 6.424 0.770 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.728 7.173 2.058 1.00 0.00 H new ATOM 0 HG SER A 18 -0.592 6.501 2.784 1.00 0.00 H new ATOM 243 N ASN A 19 -5.453 5.579 0.754 1.00 0.00 N ATOM 244 CA ASN A 19 -6.496 5.789 -0.309 1.00 0.00 C ATOM 245 C ASN A 19 -6.450 4.652 -1.346 1.00 0.00 C ATOM 246 O ASN A 19 -6.525 4.848 -2.544 1.00 0.00 O ATOM 247 CB ASN A 19 -6.271 7.192 -0.992 1.00 0.00 C ATOM 248 CG ASN A 19 -4.920 7.334 -1.708 1.00 0.00 C ATOM 249 OD1 ASN A 19 -4.764 6.966 -2.855 1.00 0.00 O ATOM 250 ND2 ASN A 19 -3.917 7.868 -1.065 1.00 0.00 N ATOM 0 H ASN A 19 -5.806 5.698 1.703 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.485 5.776 0.148 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.071 7.366 -1.712 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.351 7.970 -0.233 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.013 7.973 -1.526 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.037 8.180 -0.101 1.00 0.00 H new ATOM 257 N ARG A 20 -6.324 3.475 -0.786 1.00 0.00 N ATOM 258 CA ARG A 20 -6.251 2.192 -1.557 1.00 0.00 C ATOM 259 C ARG A 20 -5.132 2.183 -2.611 1.00 0.00 C ATOM 260 O ARG A 20 -5.239 1.598 -3.671 1.00 0.00 O ATOM 261 CB ARG A 20 -7.630 1.939 -2.219 1.00 0.00 C ATOM 262 CG ARG A 20 -8.565 1.243 -1.192 1.00 0.00 C ATOM 263 CD ARG A 20 -9.970 1.842 -1.318 1.00 0.00 C ATOM 264 NE ARG A 20 -9.938 3.249 -0.805 1.00 0.00 N ATOM 265 CZ ARG A 20 -9.872 3.519 0.477 1.00 0.00 C ATOM 266 NH1 ARG A 20 -9.836 2.558 1.361 1.00 0.00 N ATOM 267 NH2 ARG A 20 -9.844 4.772 0.839 1.00 0.00 N ATOM 0 H ARG A 20 -6.266 3.345 0.224 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.006 1.391 -0.860 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.068 2.881 -2.548 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.513 1.315 -3.105 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.595 0.169 -1.376 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.185 1.383 -0.180 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.296 1.826 -2.358 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.686 1.249 -0.750 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.968 4.020 -1.472 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.859 1.585 1.057 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.785 2.781 2.355 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.873 5.508 0.133 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.793 5.016 1.828 1.00 0.00 H new ATOM 281 N VAL A 21 -4.082 2.869 -2.248 1.00 0.00 N ATOM 282 CA VAL A 21 -2.862 2.998 -3.104 1.00 0.00 C ATOM 283 C VAL A 21 -1.641 2.814 -2.188 1.00 0.00 C ATOM 284 O VAL A 21 -1.571 3.452 -1.155 1.00 0.00 O ATOM 285 CB VAL A 21 -2.845 4.403 -3.774 1.00 0.00 C ATOM 286 CG1 VAL A 21 -1.464 4.687 -4.420 1.00 0.00 C ATOM 287 CG2 VAL A 21 -3.913 4.436 -4.888 1.00 0.00 C ATOM 0 H VAL A 21 -4.016 3.365 -1.359 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.851 2.250 -3.896 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.047 5.155 -3.011 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.475 5.674 -4.882 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.690 4.654 -3.653 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.255 3.933 -5.179 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.911 5.416 -5.365 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.688 3.670 -5.630 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.895 4.245 -4.456 1.00 0.00 H new ATOM 297 N CYS A 22 -0.719 1.965 -2.574 1.00 0.00 N ATOM 298 CA CYS A 22 0.504 1.739 -1.731 1.00 0.00 C ATOM 299 C CYS A 22 1.216 3.103 -1.599 1.00 0.00 C ATOM 300 O CYS A 22 1.518 3.723 -2.600 1.00 0.00 O ATOM 301 CB CYS A 22 1.406 0.732 -2.431 1.00 0.00 C ATOM 302 SG CYS A 22 0.797 -0.943 -2.748 1.00 0.00 S ATOM 0 H CYS A 22 -0.758 1.418 -3.434 1.00 0.00 H new ATOM 0 HA CYS A 22 0.252 1.347 -0.746 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.692 1.162 -3.391 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.316 0.642 -1.838 1.00 0.00 H new ATOM 307 N TYR A 23 1.456 3.522 -0.379 1.00 0.00 N ATOM 308 CA TYR A 23 2.134 4.840 -0.129 1.00 0.00 C ATOM 309 C TYR A 23 3.242 4.881 0.935 1.00 0.00 C ATOM 310 O TYR A 23 3.020 4.500 2.067 1.00 0.00 O ATOM 311 CB TYR A 23 1.040 5.857 0.252 1.00 0.00 C ATOM 312 CG TYR A 23 0.930 6.906 -0.852 1.00 0.00 C ATOM 313 CD1 TYR A 23 1.889 7.891 -0.965 1.00 0.00 C ATOM 314 CD2 TYR A 23 -0.120 6.875 -1.743 1.00 0.00 C ATOM 315 CE1 TYR A 23 1.797 8.835 -1.958 1.00 0.00 C ATOM 316 CE2 TYR A 23 -0.212 7.820 -2.738 1.00 0.00 C ATOM 317 CZ TYR A 23 0.747 8.808 -2.854 1.00 0.00 C ATOM 318 OH TYR A 23 0.658 9.754 -3.853 1.00 0.00 O ATOM 0 H TYR A 23 1.210 3.004 0.464 1.00 0.00 H new ATOM 0 HA TYR A 23 2.661 5.068 -1.056 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.085 5.350 0.386 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.283 6.334 1.201 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.715 7.920 -0.270 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.874 6.106 -1.660 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.551 9.604 -2.039 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.038 7.790 -3.433 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.142 9.585 -4.393 1.00 0.00 H new ATOM 328 N ASN A 24 4.399 5.354 0.539 1.00 0.00 N ATOM 329 CA ASN A 24 5.574 5.463 1.465 1.00 0.00 C ATOM 330 C ASN A 24 6.120 6.879 1.233 1.00 0.00 C ATOM 331 O ASN A 24 7.278 7.075 0.915 1.00 0.00 O ATOM 332 CB ASN A 24 6.633 4.392 1.092 1.00 0.00 C ATOM 333 CG ASN A 24 7.620 4.195 2.230 1.00 0.00 C ATOM 334 OD1 ASN A 24 7.744 4.980 3.150 1.00 0.00 O ATOM 335 ND2 ASN A 24 8.357 3.129 2.184 1.00 0.00 N ATOM 0 H ASN A 24 4.584 5.677 -0.411 1.00 0.00 H new ATOM 0 HA ASN A 24 5.310 5.298 2.510 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.138 3.448 0.865 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.165 4.698 0.191 1.00 0.00 H new ATOM 0 HD21 ASN A 24 9.040 2.949 2.920 1.00 0.00 H new ATOM 0 HD22 ASN A 24 8.253 2.470 1.412 1.00 0.00 H new ATOM 342 N GLY A 25 5.236 7.832 1.412 1.00 0.00 N ATOM 343 CA GLY A 25 5.565 9.265 1.224 1.00 0.00 C ATOM 344 C GLY A 25 5.253 9.541 -0.254 1.00 0.00 C ATOM 345 O GLY A 25 4.593 10.498 -0.607 1.00 0.00 O ATOM 0 H GLY A 25 4.270 7.660 1.690 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.969 9.899 1.880 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.612 9.465 1.453 1.00 0.00 H new ATOM 349 N ILE A 26 5.770 8.646 -1.055 1.00 0.00 N ATOM 350 CA ILE A 26 5.628 8.644 -2.529 1.00 0.00 C ATOM 351 C ILE A 26 5.105 7.225 -2.835 1.00 0.00 C ATOM 352 O ILE A 26 5.501 6.290 -2.162 1.00 0.00 O ATOM 353 CB ILE A 26 7.006 8.865 -3.182 1.00 0.00 C ATOM 354 CG1 ILE A 26 8.149 8.172 -2.370 1.00 0.00 C ATOM 355 CG2 ILE A 26 7.277 10.377 -3.278 1.00 0.00 C ATOM 356 CD1 ILE A 26 9.334 7.854 -3.299 1.00 0.00 C ATOM 0 H ILE A 26 6.324 7.862 -0.710 1.00 0.00 H new ATOM 0 HA ILE A 26 4.970 9.427 -2.906 1.00 0.00 H new ATOM 0 HB ILE A 26 6.992 8.418 -4.176 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.476 8.822 -1.559 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.778 7.255 -1.913 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.251 10.544 -3.739 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.503 10.848 -3.884 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.270 10.812 -2.279 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.126 7.372 -2.726 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.003 7.187 -4.095 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.713 8.778 -3.735 1.00 0.00 H new ATOM 368 N PRO A 27 4.244 7.069 -3.814 1.00 0.00 N ATOM 369 CA PRO A 27 3.600 5.763 -4.100 1.00 0.00 C ATOM 370 C PRO A 27 4.624 4.712 -4.562 1.00 0.00 C ATOM 371 O PRO A 27 5.795 5.000 -4.724 1.00 0.00 O ATOM 372 CB PRO A 27 2.553 6.055 -5.156 1.00 0.00 C ATOM 373 CG PRO A 27 2.915 7.377 -5.760 1.00 0.00 C ATOM 374 CD PRO A 27 3.788 8.124 -4.757 1.00 0.00 C ATOM 0 HA PRO A 27 3.147 5.331 -3.208 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.539 5.273 -5.915 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.557 6.090 -4.715 1.00 0.00 H new ATOM 0 HG2 PRO A 27 3.449 7.234 -6.700 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.017 7.952 -5.988 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.631 8.611 -5.248 1.00 0.00 H new ATOM 0 HD3 PRO A 27 3.226 8.903 -4.242 1.00 0.00 H new ATOM 382 N CYS A 28 4.130 3.518 -4.757 1.00 0.00 N ATOM 383 CA CYS A 28 4.984 2.371 -5.210 1.00 0.00 C ATOM 384 C CYS A 28 4.133 1.468 -6.115 1.00 0.00 C ATOM 385 O CYS A 28 4.375 0.281 -6.222 1.00 0.00 O ATOM 386 CB CYS A 28 5.480 1.588 -3.966 1.00 0.00 C ATOM 387 SG CYS A 28 5.861 2.555 -2.484 1.00 0.00 S ATOM 0 H CYS A 28 3.148 3.281 -4.619 1.00 0.00 H new ATOM 0 HA CYS A 28 5.852 2.725 -5.766 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.720 0.852 -3.704 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.376 1.035 -4.249 1.00 0.00 H new ATOM 392 N ALA A 29 3.153 2.077 -6.742 1.00 0.00 N ATOM 393 CA ALA A 29 2.218 1.354 -7.664 1.00 0.00 C ATOM 394 C ALA A 29 1.412 0.297 -6.894 1.00 0.00 C ATOM 395 O ALA A 29 1.531 0.190 -5.688 1.00 0.00 O ATOM 396 CB ALA A 29 3.034 0.681 -8.799 1.00 0.00 C ATOM 0 H ALA A 29 2.958 3.074 -6.650 1.00 0.00 H new ATOM 0 HA ALA A 29 1.518 2.070 -8.095 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.357 0.154 -9.471 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.579 1.443 -9.357 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.741 -0.028 -8.368 1.00 0.00 H new ATOM 402 N GLU A 30 0.614 -0.447 -7.623 1.00 0.00 N ATOM 403 CA GLU A 30 -0.248 -1.528 -7.042 1.00 0.00 C ATOM 404 C GLU A 30 -1.340 -0.913 -6.156 1.00 0.00 C ATOM 405 O GLU A 30 -1.067 -0.379 -5.097 1.00 0.00 O ATOM 406 CB GLU A 30 0.630 -2.512 -6.198 1.00 0.00 C ATOM 407 CG GLU A 30 -0.169 -3.796 -5.877 1.00 0.00 C ATOM 408 CD GLU A 30 -0.119 -4.756 -7.079 1.00 0.00 C ATOM 409 OE1 GLU A 30 0.851 -5.494 -7.148 1.00 0.00 O ATOM 410 OE2 GLU A 30 -1.055 -4.695 -7.861 1.00 0.00 O ATOM 0 H GLU A 30 0.522 -0.345 -8.634 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.721 -2.078 -7.855 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.536 -2.766 -6.748 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.944 -2.029 -5.273 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.246 -4.282 -4.994 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.204 -3.543 -5.645 1.00 0.00 H new TER 417 GLU A 30