USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 228 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 16 ASN : amide:sc= 1.06 K(o=1.3,f=-6.2!) USER MOD Set 1.2: A 23 GLN : amide:sc= 0.216 K(o=1.3,f=-7.6) USER MOD Single : A 6 HIS : no HE2:sc= -0.887 X(o=-0.89,f=-0.54) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.0196 F(o=-1.3!,f=-0.02) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 -0.292 1.493 -9.917 1.00 1.05 N ATOM 14 CA CYS A 2 -0.146 2.137 -8.620 1.00 0.76 C ATOM 15 C CYS A 2 -0.139 1.059 -7.572 1.00 0.64 C ATOM 16 O CYS A 2 -0.113 -0.151 -7.795 1.00 0.82 O ATOM 17 CB CYS A 2 -1.288 3.137 -8.365 1.00 0.94 C ATOM 18 SG CYS A 2 -2.901 2.372 -7.974 1.00 0.92 S ATOM 0 HA CYS A 2 0.785 2.703 -8.588 1.00 0.76 H new ATOM 0 HB2 CYS A 2 -1.002 3.791 -7.541 1.00 0.94 H new ATOM 0 HB3 CYS A 2 -1.404 3.767 -9.247 1.00 0.94 H new ATOM 23 N GLY A 3 -0.128 1.505 -6.331 1.00 0.51 N ATOM 24 CA GLY A 3 -0.259 0.586 -5.225 1.00 0.60 C ATOM 25 C GLY A 3 -1.713 0.269 -4.961 1.00 0.51 C ATOM 26 O GLY A 3 -2.479 1.145 -4.549 1.00 0.55 O ATOM 0 H GLY A 3 -0.031 2.486 -6.068 1.00 0.51 H new ATOM 0 HA2 GLY A 3 0.285 -0.333 -5.444 1.00 0.60 H new ATOM 0 HA3 GLY A 3 0.192 1.018 -4.332 1.00 0.60 H new ATOM 30 N ILE A 4 -2.102 -0.966 -5.239 1.00 0.46 N ATOM 31 CA ILE A 4 -3.470 -1.408 -5.024 1.00 0.44 C ATOM 32 C ILE A 4 -3.499 -2.521 -4.011 1.00 0.39 C ATOM 33 O ILE A 4 -2.519 -3.018 -3.455 1.00 0.41 O ATOM 34 CB ILE A 4 -4.160 -1.877 -6.329 1.00 0.46 C ATOM 35 CG1 ILE A 4 -3.319 -2.934 -7.063 1.00 0.45 C ATOM 36 CG2 ILE A 4 -4.447 -0.691 -7.233 1.00 0.66 C ATOM 37 CD1 ILE A 4 -2.149 -2.378 -7.852 1.00 0.75 C ATOM 0 H ILE A 4 -1.484 -1.684 -5.617 1.00 0.46 H new ATOM 0 HA ILE A 4 -4.026 -0.547 -4.654 1.00 0.44 H new ATOM 0 HB ILE A 4 -5.107 -2.344 -6.058 1.00 0.46 H new ATOM 0 HG12 ILE A 4 -2.940 -3.648 -6.332 1.00 0.45 H new ATOM 0 HG13 ILE A 4 -3.968 -3.487 -7.742 1.00 0.45 H new ATOM 0 HG21 ILE A 4 -4.932 -1.038 -8.145 1.00 0.66 H new ATOM 0 HG22 ILE A 4 -5.104 0.009 -6.717 1.00 0.66 H new ATOM 0 HG23 ILE A 4 -3.512 -0.192 -7.486 1.00 0.66 H new ATOM 0 HD11 ILE A 4 -1.615 -3.196 -8.335 1.00 0.75 H new ATOM 0 HD12 ILE A 4 -2.517 -1.687 -8.610 1.00 0.75 H new ATOM 0 HD13 ILE A 4 -1.473 -1.851 -7.178 1.00 0.75 H new ATOM 49 N LEU A 5 -4.741 -2.964 -3.783 1.00 0.45 N ATOM 50 CA LEU A 5 -5.124 -3.832 -2.653 1.00 0.57 C ATOM 51 C LEU A 5 -4.347 -5.131 -2.575 1.00 0.54 C ATOM 52 O LEU A 5 -4.467 -5.968 -1.681 1.00 0.78 O ATOM 53 CB LEU A 5 -6.623 -4.156 -2.720 1.00 0.72 C ATOM 54 CG LEU A 5 -7.073 -4.928 -3.969 1.00 0.75 C ATOM 55 CD1 LEU A 5 -8.348 -5.695 -3.689 1.00 1.02 C ATOM 56 CD2 LEU A 5 -7.285 -3.986 -5.147 1.00 1.25 C ATOM 0 H LEU A 5 -5.527 -2.727 -4.389 1.00 0.45 H new ATOM 0 HA LEU A 5 -4.882 -3.264 -1.755 1.00 0.57 H new ATOM 0 HB2 LEU A 5 -6.892 -4.737 -1.838 1.00 0.72 H new ATOM 0 HB3 LEU A 5 -7.182 -3.222 -2.669 1.00 0.72 H new ATOM 0 HG LEU A 5 -6.283 -5.633 -4.227 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -8.652 -6.236 -4.585 1.00 1.02 H new ATOM 0 HD12 LEU A 5 -8.176 -6.403 -2.879 1.00 1.02 H new ATOM 0 HD13 LEU A 5 -9.136 -4.999 -3.401 1.00 1.02 H new ATOM 0 HD21 LEU A 5 -7.603 -4.559 -6.018 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -8.052 -3.254 -4.894 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -6.352 -3.470 -5.373 1.00 1.25 H new ATOM 68 N HIS A 6 -3.504 -5.358 -3.573 1.00 0.45 N ATOM 69 CA HIS A 6 -2.655 -6.549 -3.586 1.00 0.63 C ATOM 70 C HIS A 6 -1.381 -6.279 -4.335 1.00 0.57 C ATOM 71 O HIS A 6 -0.794 -7.074 -5.071 1.00 0.79 O ATOM 72 CB HIS A 6 -3.384 -7.767 -4.178 1.00 0.86 C ATOM 73 CG HIS A 6 -3.942 -7.561 -5.554 1.00 0.90 C ATOM 74 ND1 HIS A 6 -3.185 -7.657 -6.701 1.00 1.09 N ATOM 75 CD2 HIS A 6 -5.199 -7.279 -5.962 1.00 0.95 C ATOM 76 CE1 HIS A 6 -3.952 -7.442 -7.750 1.00 1.23 C ATOM 77 NE2 HIS A 6 -5.181 -7.213 -7.332 1.00 1.17 N ATOM 0 H HIS A 6 -3.387 -4.742 -4.378 1.00 0.45 H new ATOM 0 HA HIS A 6 -2.411 -6.788 -2.551 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -2.692 -8.609 -4.205 1.00 0.86 H new ATOM 0 HB3 HIS A 6 -4.199 -8.045 -3.509 1.00 0.86 H new ATOM 0 HD1 HIS A 6 -2.186 -7.862 -6.733 1.00 1.09 H new ATOM 0 HD2 HIS A 6 -6.060 -7.132 -5.326 1.00 0.95 H new ATOM 0 HE1 HIS A 6 -3.628 -7.452 -8.780 1.00 1.23 H new ATOM 86 N ASP A 7 -0.896 -5.061 -4.140 1.00 0.37 N ATOM 87 CA ASP A 7 0.389 -4.659 -4.698 1.00 0.33 C ATOM 88 C ASP A 7 1.447 -4.836 -3.654 1.00 0.31 C ATOM 89 O ASP A 7 1.583 -4.139 -2.648 1.00 0.44 O ATOM 90 CB ASP A 7 0.367 -3.208 -5.181 1.00 0.39 C ATOM 91 CG ASP A 7 1.727 -2.757 -5.689 1.00 0.58 C ATOM 92 OD1 ASP A 7 2.247 -3.367 -6.646 1.00 0.96 O ATOM 93 OD2 ASP A 7 2.281 -1.787 -5.128 1.00 0.97 O ATOM 0 H ASP A 7 -1.370 -4.336 -3.602 1.00 0.37 H new ATOM 0 HA ASP A 7 0.603 -5.287 -5.563 1.00 0.33 H new ATOM 0 HB2 ASP A 7 -0.371 -3.102 -5.976 1.00 0.39 H new ATOM 0 HB3 ASP A 7 0.051 -2.559 -4.364 1.00 0.39 H new ATOM 98 N ASN A 8 2.262 -5.865 -3.885 1.00 0.37 N ATOM 99 CA ASN A 8 3.358 -6.201 -2.974 1.00 0.39 C ATOM 100 C ASN A 8 4.284 -5.028 -2.844 1.00 0.41 C ATOM 101 O ASN A 8 4.957 -4.521 -3.747 1.00 0.57 O ATOM 102 CB ASN A 8 4.107 -7.451 -3.441 1.00 0.55 C ATOM 103 CG ASN A 8 3.305 -8.719 -3.212 1.00 1.40 C ATOM 104 OD1 ASN A 8 3.409 -9.359 -2.161 1.00 2.09 O ATOM 105 ND2 ASN A 8 2.490 -9.088 -4.187 1.00 2.19 N ATOM 0 H ASN A 8 2.185 -6.481 -4.695 1.00 0.37 H new ATOM 0 HA ASN A 8 2.940 -6.428 -1.993 1.00 0.39 H new ATOM 0 HB2 ASN A 8 4.341 -7.357 -4.502 1.00 0.55 H new ATOM 0 HB3 ASN A 8 5.057 -7.523 -2.911 1.00 0.55 H new ATOM 0 HD21 ASN A 8 1.920 -9.928 -4.085 1.00 2.19 H new ATOM 0 HD22 ASN A 8 2.432 -8.533 -5.041 1.00 2.19 H new ATOM 112 N CYS A 9 4.334 -4.556 -1.610 1.00 0.34 N ATOM 113 CA CYS A 9 4.920 -3.266 -1.293 1.00 0.41 C ATOM 114 C CYS A 9 5.236 -3.225 0.175 1.00 0.44 C ATOM 115 O CYS A 9 4.555 -3.721 1.073 1.00 0.62 O ATOM 116 CB CYS A 9 3.931 -2.151 -1.667 1.00 0.59 C ATOM 117 SG CYS A 9 4.493 -0.464 -1.263 1.00 1.11 S ATOM 0 H CYS A 9 3.969 -5.057 -0.800 1.00 0.34 H new ATOM 0 HA CYS A 9 5.839 -3.117 -1.859 1.00 0.41 H new ATOM 0 HB2 CYS A 9 3.731 -2.206 -2.737 1.00 0.59 H new ATOM 0 HB3 CYS A 9 2.986 -2.336 -1.156 1.00 0.59 H new ATOM 122 N VAL A 10 6.374 -2.607 0.456 1.00 0.51 N ATOM 123 CA VAL A 10 6.845 -2.453 1.827 1.00 0.66 C ATOM 124 C VAL A 10 6.396 -1.131 2.387 1.00 0.62 C ATOM 125 O VAL A 10 5.713 -0.289 1.802 1.00 0.93 O ATOM 126 CB VAL A 10 8.382 -2.564 1.924 1.00 0.93 C ATOM 127 CG1 VAL A 10 8.831 -3.986 1.632 1.00 1.70 C ATOM 128 CG2 VAL A 10 9.056 -1.585 0.970 1.00 1.52 C ATOM 0 H VAL A 10 6.991 -2.203 -0.249 1.00 0.51 H new ATOM 0 HA VAL A 10 6.412 -3.265 2.412 1.00 0.66 H new ATOM 0 HB VAL A 10 8.679 -2.308 2.941 1.00 0.93 H new ATOM 0 HG11 VAL A 10 9.917 -4.047 1.705 1.00 1.70 H new ATOM 0 HG12 VAL A 10 8.380 -4.666 2.355 1.00 1.70 H new ATOM 0 HG13 VAL A 10 8.518 -4.267 0.626 1.00 1.70 H new ATOM 0 HG21 VAL A 10 10.138 -1.681 1.055 1.00 1.52 H new ATOM 0 HG22 VAL A 10 8.752 -1.806 -0.053 1.00 1.52 H new ATOM 0 HG23 VAL A 10 8.761 -0.567 1.225 1.00 1.52 H new ATOM 138 N TYR A 11 6.812 -0.917 3.632 1.00 0.92 N ATOM 139 CA TYR A 11 6.470 0.288 4.380 1.00 1.15 C ATOM 140 C TYR A 11 7.149 1.499 3.787 1.00 1.00 C ATOM 141 O TYR A 11 8.142 2.075 4.239 1.00 1.61 O ATOM 142 CB TYR A 11 6.843 0.117 5.865 1.00 1.97 C ATOM 143 CG TYR A 11 8.257 -0.390 6.093 1.00 2.55 C ATOM 144 CD1 TYR A 11 8.578 -1.719 5.854 1.00 3.30 C ATOM 145 CD2 TYR A 11 9.268 0.458 6.531 1.00 2.90 C ATOM 146 CE1 TYR A 11 9.861 -2.191 6.044 1.00 4.26 C ATOM 147 CE2 TYR A 11 10.558 -0.008 6.719 1.00 3.82 C ATOM 148 CZ TYR A 11 10.848 -1.333 6.474 1.00 4.46 C ATOM 149 OH TYR A 11 12.131 -1.804 6.654 1.00 5.54 O ATOM 0 H TYR A 11 7.395 -1.574 4.150 1.00 0.92 H new ATOM 0 HA TYR A 11 5.393 0.445 4.312 1.00 1.15 H new ATOM 0 HB2 TYR A 11 6.726 1.075 6.371 1.00 1.97 H new ATOM 0 HB3 TYR A 11 6.141 -0.576 6.328 1.00 1.97 H new ATOM 0 HD1 TYR A 11 7.809 -2.397 5.513 1.00 3.30 H new ATOM 0 HD2 TYR A 11 9.044 1.496 6.728 1.00 2.90 H new ATOM 0 HE1 TYR A 11 10.090 -3.230 5.856 1.00 4.26 H new ATOM 0 HE2 TYR A 11 11.334 0.664 7.056 1.00 3.82 H new ATOM 0 HH TYR A 11 12.708 -1.073 6.959 1.00 5.54 H new ATOM 159 N VAL A 12 6.570 1.937 2.671 1.00 0.59 N ATOM 160 CA VAL A 12 7.018 3.151 1.992 1.00 0.92 C ATOM 161 C VAL A 12 5.870 4.134 1.855 1.00 0.73 C ATOM 162 O VAL A 12 5.255 4.388 0.819 1.00 1.16 O ATOM 163 CB VAL A 12 7.618 2.853 0.594 1.00 1.65 C ATOM 164 CG1 VAL A 12 8.926 2.092 0.727 1.00 2.26 C ATOM 165 CG2 VAL A 12 6.644 2.068 -0.274 1.00 2.45 C ATOM 0 H VAL A 12 5.787 1.467 2.216 1.00 0.59 H new ATOM 0 HA VAL A 12 7.805 3.588 2.606 1.00 0.92 H new ATOM 0 HB VAL A 12 7.810 3.809 0.108 1.00 1.65 H new ATOM 0 HG11 VAL A 12 9.333 1.891 -0.264 1.00 2.26 H new ATOM 0 HG12 VAL A 12 9.638 2.689 1.297 1.00 2.26 H new ATOM 0 HG13 VAL A 12 8.747 1.149 1.243 1.00 2.26 H new ATOM 0 HG21 VAL A 12 7.097 1.876 -1.247 1.00 2.45 H new ATOM 0 HG22 VAL A 12 6.408 1.120 0.210 1.00 2.45 H new ATOM 0 HG23 VAL A 12 5.729 2.645 -0.407 1.00 2.45 H new ATOM 175 N PRO A 13 5.513 4.768 2.992 1.00 1.01 N ATOM 176 CA PRO A 13 4.442 5.769 3.035 1.00 1.29 C ATOM 177 C PRO A 13 4.874 7.079 2.429 1.00 1.09 C ATOM 178 O PRO A 13 4.198 7.788 1.681 1.00 1.07 O ATOM 179 CB PRO A 13 4.150 5.937 4.535 1.00 2.06 C ATOM 180 CG PRO A 13 4.962 4.891 5.232 1.00 2.35 C ATOM 181 CD PRO A 13 6.108 4.576 4.319 1.00 1.71 C ATOM 0 HA PRO A 13 3.570 5.457 2.461 1.00 1.29 H new ATOM 0 HB2 PRO A 13 4.424 6.935 4.876 1.00 2.06 H new ATOM 0 HB3 PRO A 13 3.088 5.809 4.743 1.00 2.06 H new ATOM 0 HG2 PRO A 13 5.320 5.254 6.196 1.00 2.35 H new ATOM 0 HG3 PRO A 13 4.364 4.001 5.428 1.00 2.35 H new ATOM 0 HD2 PRO A 13 6.955 5.242 4.485 1.00 1.71 H new ATOM 0 HD3 PRO A 13 6.471 3.558 4.458 1.00 1.71 H new ATOM 189 N ALA A 14 6.127 7.419 2.746 1.00 1.33 N ATOM 190 CA ALA A 14 6.746 8.667 2.292 1.00 1.64 C ATOM 191 C ALA A 14 6.850 8.698 0.788 1.00 1.58 C ATOM 192 O ALA A 14 7.059 9.698 0.095 1.00 1.81 O ATOM 193 CB ALA A 14 8.122 8.824 2.915 1.00 2.17 C ATOM 0 H ALA A 14 6.738 6.840 3.322 1.00 1.33 H new ATOM 0 HA ALA A 14 6.115 9.498 2.609 1.00 1.64 H new ATOM 0 HB1 ALA A 14 8.573 9.755 2.571 1.00 2.17 H new ATOM 0 HB2 ALA A 14 8.029 8.845 4.001 1.00 2.17 H new ATOM 0 HB3 ALA A 14 8.752 7.985 2.621 1.00 2.17 H new ATOM 199 N GLN A 15 6.707 7.507 0.222 1.00 1.44 N ATOM 200 CA GLN A 15 6.773 7.323 -1.220 1.00 1.44 C ATOM 201 C GLN A 15 5.608 6.484 -1.672 1.00 1.09 C ATOM 202 O GLN A 15 5.646 5.646 -2.574 1.00 1.16 O ATOM 203 CB GLN A 15 8.086 6.642 -1.614 1.00 1.84 C ATOM 204 CG GLN A 15 9.329 7.405 -1.202 1.00 2.46 C ATOM 205 CD GLN A 15 10.595 6.617 -1.457 1.00 2.98 C ATOM 206 OE1 GLN A 15 11.203 6.719 -2.523 1.00 3.41 O ATOM 207 NE2 GLN A 15 10.992 5.815 -0.483 1.00 3.57 N ATOM 0 H GLN A 15 6.543 6.647 0.746 1.00 1.44 H new ATOM 0 HA GLN A 15 6.730 8.299 -1.703 1.00 1.44 H new ATOM 0 HB2 GLN A 15 8.117 5.649 -1.164 1.00 1.84 H new ATOM 0 HB3 GLN A 15 8.100 6.503 -2.695 1.00 1.84 H new ATOM 0 HG2 GLN A 15 9.373 8.347 -1.749 1.00 2.46 H new ATOM 0 HG3 GLN A 15 9.266 7.654 -0.143 1.00 2.46 H new ATOM 0 HE21 GLN A 15 10.457 5.762 0.384 1.00 3.57 H new ATOM 0 HE22 GLN A 15 11.833 5.250 -0.599 1.00 3.57 H new ATOM 216 N ASN A 16 4.479 6.726 -0.988 1.00 0.85 N ATOM 217 CA ASN A 16 3.226 5.984 -1.212 1.00 0.74 C ATOM 218 C ASN A 16 2.875 5.940 -2.684 1.00 0.63 C ATOM 219 O ASN A 16 2.402 6.870 -3.343 1.00 0.65 O ATOM 220 CB ASN A 16 2.074 6.627 -0.418 1.00 0.93 C ATOM 221 CG ASN A 16 0.752 5.886 -0.576 1.00 0.87 C ATOM 222 OD1 ASN A 16 -0.005 6.131 -1.515 1.00 1.63 O ATOM 223 ND2 ASN A 16 0.443 5.005 0.361 1.00 1.28 N ATOM 0 H ASN A 16 4.408 7.441 -0.264 1.00 0.85 H new ATOM 0 HA ASN A 16 3.374 4.962 -0.863 1.00 0.74 H new ATOM 0 HB2 ASN A 16 2.342 6.659 0.638 1.00 0.93 H new ATOM 0 HB3 ASN A 16 1.947 7.659 -0.745 1.00 0.93 H new ATOM 0 HD21 ASN A 16 -0.445 4.505 0.318 1.00 1.28 H new ATOM 0 HD22 ASN A 16 1.093 4.825 1.126 1.00 1.28 H new ATOM 230 N PRO A 17 3.109 4.749 -3.277 1.00 0.65 N ATOM 231 CA PRO A 17 2.872 4.495 -4.704 1.00 0.61 C ATOM 232 C PRO A 17 1.448 4.107 -4.974 1.00 0.60 C ATOM 233 O PRO A 17 0.934 3.921 -6.080 1.00 0.86 O ATOM 234 CB PRO A 17 3.787 3.308 -4.968 1.00 0.79 C ATOM 235 CG PRO A 17 3.699 2.520 -3.708 1.00 0.94 C ATOM 236 CD PRO A 17 3.632 3.539 -2.599 1.00 0.84 C ATOM 0 HA PRO A 17 3.060 5.369 -5.328 1.00 0.61 H new ATOM 0 HB2 PRO A 17 3.455 2.728 -5.829 1.00 0.79 H new ATOM 0 HB3 PRO A 17 4.809 3.626 -5.173 1.00 0.79 H new ATOM 0 HG2 PRO A 17 2.817 1.880 -3.706 1.00 0.94 H new ATOM 0 HG3 PRO A 17 4.565 1.869 -3.591 1.00 0.94 H new ATOM 0 HD2 PRO A 17 2.974 3.214 -1.793 1.00 0.84 H new ATOM 0 HD3 PRO A 17 4.612 3.718 -2.157 1.00 0.84 H new ATOM 244 N CYS A 18 0.741 3.980 -3.865 1.00 0.52 N ATOM 245 CA CYS A 18 -0.606 3.452 -3.854 1.00 0.52 C ATOM 246 C CYS A 18 -1.577 4.494 -4.297 1.00 0.44 C ATOM 247 O CYS A 18 -1.476 5.710 -4.098 1.00 0.49 O ATOM 248 CB CYS A 18 -0.959 2.990 -2.447 1.00 0.71 C ATOM 249 SG CYS A 18 0.056 1.612 -1.836 1.00 1.03 S ATOM 0 H CYS A 18 1.090 4.243 -2.943 1.00 0.52 H new ATOM 0 HA CYS A 18 -0.659 2.608 -4.542 1.00 0.52 H new ATOM 0 HB2 CYS A 18 -0.856 3.833 -1.764 1.00 0.71 H new ATOM 0 HB3 CYS A 18 -2.007 2.691 -2.428 1.00 0.71 H new ATOM 254 N CYS A 19 -2.614 4.000 -4.971 1.00 0.43 N ATOM 255 CA CYS A 19 -3.737 4.844 -5.328 1.00 0.44 C ATOM 256 C CYS A 19 -4.362 5.330 -4.050 1.00 0.40 C ATOM 257 O CYS A 19 -4.596 4.643 -3.051 1.00 0.41 O ATOM 258 CB CYS A 19 -4.735 4.094 -6.208 1.00 0.56 C ATOM 259 SG CYS A 19 -4.204 3.932 -7.954 1.00 1.12 S ATOM 0 H CYS A 19 -2.694 3.030 -5.275 1.00 0.43 H new ATOM 0 HA CYS A 19 -3.402 5.696 -5.919 1.00 0.44 H new ATOM 0 HB2 CYS A 19 -4.895 3.099 -5.793 1.00 0.56 H new ATOM 0 HB3 CYS A 19 -5.694 4.611 -6.176 1.00 0.56 H new ATOM 264 N ARG A 20 -4.627 6.633 -4.073 1.00 0.50 N ATOM 265 CA ARG A 20 -4.908 7.400 -2.859 1.00 0.57 C ATOM 266 C ARG A 20 -6.033 6.799 -2.064 1.00 0.49 C ATOM 267 O ARG A 20 -7.209 6.693 -2.416 1.00 0.63 O ATOM 268 CB ARG A 20 -5.195 8.865 -3.198 1.00 0.81 C ATOM 269 CG ARG A 20 -4.059 9.533 -3.953 1.00 1.60 C ATOM 270 CD ARG A 20 -2.714 9.251 -3.296 1.00 2.27 C ATOM 271 NE ARG A 20 -1.600 9.811 -4.056 1.00 2.90 N ATOM 272 CZ ARG A 20 -0.372 9.289 -4.088 1.00 3.86 C ATOM 273 NH1 ARG A 20 -0.104 8.149 -3.463 1.00 4.34 N ATOM 274 NH2 ARG A 20 0.579 9.901 -4.771 1.00 4.72 N ATOM 0 H ARG A 20 -4.653 7.187 -4.929 1.00 0.50 H new ATOM 0 HA ARG A 20 -4.016 7.361 -2.233 1.00 0.57 H new ATOM 0 HB2 ARG A 20 -6.105 8.922 -3.796 1.00 0.81 H new ATOM 0 HB3 ARG A 20 -5.384 9.415 -2.276 1.00 0.81 H new ATOM 0 HG2 ARG A 20 -4.045 9.176 -4.983 1.00 1.60 H new ATOM 0 HG3 ARG A 20 -4.229 10.609 -3.991 1.00 1.60 H new ATOM 0 HD2 ARG A 20 -2.710 9.667 -2.288 1.00 2.27 H new ATOM 0 HD3 ARG A 20 -2.579 8.174 -3.197 1.00 2.27 H new ATOM 0 HE ARG A 20 -1.772 10.657 -4.599 1.00 2.90 H new ATOM 0 HH11 ARG A 20 -0.840 7.663 -2.951 1.00 4.34 H new ATOM 0 HH12 ARG A 20 0.838 7.759 -3.494 1.00 4.34 H new ATOM 0 HH21 ARG A 20 0.372 10.767 -5.269 1.00 4.72 H new ATOM 0 HH22 ARG A 20 1.520 9.508 -4.800 1.00 4.72 H new ATOM 288 N GLY A 21 -5.625 6.359 -0.878 1.00 0.42 N ATOM 289 CA GLY A 21 -6.527 5.705 0.048 1.00 0.43 C ATOM 290 C GLY A 21 -5.953 4.394 0.540 1.00 0.40 C ATOM 291 O GLY A 21 -6.317 3.896 1.610 1.00 0.55 O ATOM 0 H GLY A 21 -4.667 6.447 -0.539 1.00 0.42 H new ATOM 0 HA2 GLY A 21 -6.720 6.362 0.897 1.00 0.43 H new ATOM 0 HA3 GLY A 21 -7.485 5.525 -0.440 1.00 0.43 H new ATOM 295 N LEU A 22 -5.049 3.832 -0.253 1.00 0.31 N ATOM 296 CA LEU A 22 -4.409 2.571 0.080 1.00 0.33 C ATOM 297 C LEU A 22 -3.014 2.833 0.590 1.00 0.39 C ATOM 298 O LEU A 22 -2.292 3.784 0.269 1.00 0.50 O ATOM 299 CB LEU A 22 -4.370 1.650 -1.143 1.00 0.38 C ATOM 300 CG LEU A 22 -5.731 1.138 -1.640 1.00 0.48 C ATOM 301 CD1 LEU A 22 -6.559 2.257 -2.258 1.00 1.25 C ATOM 302 CD2 LEU A 22 -5.538 0.015 -2.641 1.00 1.15 C ATOM 0 H LEU A 22 -4.742 4.236 -1.138 1.00 0.31 H new ATOM 0 HA LEU A 22 -4.985 2.073 0.860 1.00 0.33 H new ATOM 0 HB2 LEU A 22 -3.883 2.183 -1.960 1.00 0.38 H new ATOM 0 HB3 LEU A 22 -3.744 0.790 -0.906 1.00 0.38 H new ATOM 0 HG LEU A 22 -6.277 0.757 -0.777 1.00 0.48 H new ATOM 0 HD11 LEU A 22 -7.514 1.857 -2.598 1.00 1.25 H new ATOM 0 HD12 LEU A 22 -6.735 3.033 -1.513 1.00 1.25 H new ATOM 0 HD13 LEU A 22 -6.021 2.682 -3.105 1.00 1.25 H new ATOM 0 HD21 LEU A 22 -6.511 -0.338 -2.984 1.00 1.15 H new ATOM 0 HD22 LEU A 22 -4.964 0.381 -3.492 1.00 1.15 H new ATOM 0 HD23 LEU A 22 -5.001 -0.807 -2.167 1.00 1.15 H new ATOM 314 N GLN A 23 -2.584 1.929 1.462 1.00 0.43 N ATOM 315 CA GLN A 23 -1.268 2.023 2.087 1.00 0.54 C ATOM 316 C GLN A 23 -0.632 0.662 2.135 1.00 0.41 C ATOM 317 O GLN A 23 -1.204 -0.399 2.394 1.00 0.42 O ATOM 318 CB GLN A 23 -1.377 2.619 3.498 1.00 0.76 C ATOM 319 CG GLN A 23 -0.099 2.510 4.328 1.00 1.45 C ATOM 320 CD GLN A 23 1.119 3.123 3.654 1.00 2.11 C ATOM 321 OE1 GLN A 23 1.018 4.090 2.901 1.00 2.66 O ATOM 322 NE2 GLN A 23 2.281 2.546 3.906 1.00 2.84 N ATOM 0 H GLN A 23 -3.130 1.118 1.754 1.00 0.43 H new ATOM 0 HA GLN A 23 -0.642 2.687 1.491 1.00 0.54 H new ATOM 0 HB2 GLN A 23 -1.654 3.670 3.415 1.00 0.76 H new ATOM 0 HB3 GLN A 23 -2.185 2.117 4.030 1.00 0.76 H new ATOM 0 HG2 GLN A 23 -0.257 3.000 5.289 1.00 1.45 H new ATOM 0 HG3 GLN A 23 0.101 1.459 4.535 1.00 1.45 H new ATOM 0 HE21 GLN A 23 2.327 1.745 4.536 1.00 2.84 H new ATOM 0 HE22 GLN A 23 3.132 2.901 3.470 1.00 2.84 H new ATOM 331 N CYS A 24 0.664 0.688 1.849 1.00 0.46 N ATOM 332 CA CYS A 24 1.490 -0.509 1.868 1.00 0.44 C ATOM 333 C CYS A 24 1.639 -1.019 3.275 1.00 0.40 C ATOM 334 O CYS A 24 2.233 -0.448 4.197 1.00 0.57 O ATOM 335 CB CYS A 24 2.873 -0.219 1.283 1.00 0.61 C ATOM 336 SG CYS A 24 2.862 0.409 -0.425 1.00 1.14 S ATOM 0 H CYS A 24 1.169 1.538 1.598 1.00 0.46 H new ATOM 0 HA CYS A 24 0.999 -1.268 1.259 1.00 0.44 H new ATOM 0 HB2 CYS A 24 3.376 0.509 1.920 1.00 0.61 H new ATOM 0 HB3 CYS A 24 3.465 -1.134 1.315 1.00 0.61 H new ATOM 341 N ARG A 25 1.034 -2.182 3.469 1.00 0.35 N ATOM 342 CA ARG A 25 1.215 -2.958 4.683 1.00 0.45 C ATOM 343 C ARG A 25 2.356 -3.905 4.445 1.00 0.43 C ATOM 344 O ARG A 25 2.769 -4.235 3.335 1.00 0.56 O ATOM 345 CB ARG A 25 -0.070 -3.726 5.026 1.00 0.57 C ATOM 346 CG ARG A 25 0.075 -4.655 6.220 1.00 1.37 C ATOM 347 CD ARG A 25 -1.222 -5.384 6.518 1.00 1.70 C ATOM 348 NE ARG A 25 -1.054 -6.394 7.561 1.00 2.29 N ATOM 349 CZ ARG A 25 -2.043 -6.849 8.329 1.00 2.97 C ATOM 350 NH1 ARG A 25 -3.285 -6.410 8.162 1.00 3.32 N ATOM 351 NH2 ARG A 25 -1.785 -7.758 9.264 1.00 3.76 N ATOM 0 H ARG A 25 0.406 -2.612 2.790 1.00 0.35 H new ATOM 0 HA ARG A 25 1.436 -2.305 5.527 1.00 0.45 H new ATOM 0 HB2 ARG A 25 -0.867 -3.011 5.228 1.00 0.57 H new ATOM 0 HB3 ARG A 25 -0.377 -4.309 4.158 1.00 0.57 H new ATOM 0 HG2 ARG A 25 0.865 -5.380 6.024 1.00 1.37 H new ATOM 0 HG3 ARG A 25 0.380 -4.080 7.095 1.00 1.37 H new ATOM 0 HD2 ARG A 25 -1.979 -4.664 6.829 1.00 1.70 H new ATOM 0 HD3 ARG A 25 -1.588 -5.860 5.608 1.00 1.70 H new ATOM 0 HE ARG A 25 -0.120 -6.775 7.710 1.00 2.29 H new ATOM 0 HH11 ARG A 25 -3.489 -5.718 7.441 1.00 3.32 H new ATOM 0 HH12 ARG A 25 -4.035 -6.765 8.755 1.00 3.32 H new ATOM 0 HH21 ARG A 25 -0.834 -8.104 9.391 1.00 3.76 H new ATOM 0 HH22 ARG A 25 -2.538 -8.110 9.855 1.00 3.76 H new ATOM 365 N TYR A 26 2.920 -4.370 5.564 1.00 0.57 N ATOM 366 CA TYR A 26 4.087 -5.264 5.567 1.00 0.66 C ATOM 367 C TYR A 26 3.862 -6.464 4.676 1.00 0.54 C ATOM 368 O TYR A 26 3.493 -7.582 5.039 1.00 0.68 O ATOM 369 CB TYR A 26 4.392 -5.730 6.993 1.00 0.94 C ATOM 370 CG TYR A 26 4.800 -4.615 7.929 1.00 1.57 C ATOM 371 CD1 TYR A 26 3.847 -3.849 8.587 1.00 2.25 C ATOM 372 CD2 TYR A 26 6.141 -4.328 8.156 1.00 2.34 C ATOM 373 CE1 TYR A 26 4.217 -2.831 9.446 1.00 3.35 C ATOM 374 CE2 TYR A 26 6.518 -3.312 9.014 1.00 3.40 C ATOM 375 CZ TYR A 26 5.554 -2.567 9.655 1.00 3.83 C ATOM 376 OH TYR A 26 5.928 -1.553 10.510 1.00 5.02 O ATOM 0 H TYR A 26 2.581 -4.137 6.497 1.00 0.57 H new ATOM 0 HA TYR A 26 4.937 -4.703 5.178 1.00 0.66 H new ATOM 0 HB2 TYR A 26 3.511 -6.227 7.398 1.00 0.94 H new ATOM 0 HB3 TYR A 26 5.189 -6.472 6.959 1.00 0.94 H new ATOM 0 HD1 TYR A 26 2.799 -4.052 8.425 1.00 2.25 H new ATOM 0 HD2 TYR A 26 6.901 -4.908 7.654 1.00 2.34 H new ATOM 0 HE1 TYR A 26 3.463 -2.246 9.951 1.00 3.35 H new ATOM 0 HE2 TYR A 26 7.564 -3.103 9.181 1.00 3.40 H new ATOM 0 HH TYR A 26 6.906 -1.500 10.546 1.00 5.02 H new ATOM 386 N GLY A 27 4.107 -6.215 3.396 1.00 0.43 N ATOM 387 CA GLY A 27 3.947 -7.228 2.376 1.00 0.42 C ATOM 388 C GLY A 27 3.353 -6.649 1.106 1.00 0.34 C ATOM 389 O GLY A 27 3.901 -6.821 0.015 1.00 0.39 O ATOM 0 H GLY A 27 4.420 -5.310 3.043 1.00 0.43 H new ATOM 0 HA2 GLY A 27 4.914 -7.678 2.154 1.00 0.42 H new ATOM 0 HA3 GLY A 27 3.303 -8.024 2.750 1.00 0.42 H new ATOM 393 N LYS A 28 2.254 -5.918 1.256 1.00 0.32 N ATOM 394 CA LYS A 28 1.555 -5.339 0.114 1.00 0.38 C ATOM 395 C LYS A 28 0.677 -4.212 0.565 1.00 0.29 C ATOM 396 O LYS A 28 0.324 -3.977 1.722 1.00 0.28 O ATOM 397 CB LYS A 28 0.721 -6.384 -0.643 1.00 0.60 C ATOM 398 CG LYS A 28 -0.422 -7.002 0.150 1.00 0.68 C ATOM 399 CD LYS A 28 0.049 -8.187 0.965 1.00 1.17 C ATOM 400 CE LYS A 28 -1.121 -8.954 1.548 1.00 1.65 C ATOM 401 NZ LYS A 28 -0.692 -10.261 2.104 1.00 2.20 N ATOM 0 H LYS A 28 1.827 -5.712 2.159 1.00 0.32 H new ATOM 0 HA LYS A 28 2.311 -4.961 -0.574 1.00 0.38 H new ATOM 0 HB2 LYS A 28 0.310 -5.918 -1.538 1.00 0.60 H new ATOM 0 HB3 LYS A 28 1.384 -7.183 -0.976 1.00 0.60 H new ATOM 0 HG2 LYS A 28 -0.855 -6.252 0.812 1.00 0.68 H new ATOM 0 HG3 LYS A 28 -1.211 -7.318 -0.532 1.00 0.68 H new ATOM 0 HD2 LYS A 28 0.644 -8.850 0.337 1.00 1.17 H new ATOM 0 HD3 LYS A 28 0.698 -7.843 1.770 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -1.592 -8.361 2.332 1.00 1.65 H new ATOM 0 HE3 LYS A 28 -1.873 -9.115 0.775 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 -1.517 -10.760 2.495 1.00 2.20 H new ATOM 0 HZ2 LYS A 28 -0.265 -10.836 1.350 1.00 2.20 H new ATOM 0 HZ3 LYS A 28 0.007 -10.105 2.858 1.00 2.20 H new ATOM 415 N CYS A 29 0.285 -3.446 -0.440 1.00 0.32 N ATOM 416 CA CYS A 29 -0.571 -2.290 -0.254 1.00 0.33 C ATOM 417 C CYS A 29 -1.989 -2.756 -0.097 1.00 0.34 C ATOM 418 O CYS A 29 -2.552 -3.588 -0.803 1.00 0.52 O ATOM 419 CB CYS A 29 -0.446 -1.353 -1.456 1.00 0.48 C ATOM 420 SG CYS A 29 -1.316 0.232 -1.263 1.00 0.95 S ATOM 0 H CYS A 29 0.553 -3.611 -1.410 1.00 0.32 H new ATOM 0 HA CYS A 29 -0.270 -1.744 0.640 1.00 0.33 H new ATOM 0 HB2 CYS A 29 0.610 -1.154 -1.639 1.00 0.48 H new ATOM 0 HB3 CYS A 29 -0.832 -1.861 -2.340 1.00 0.48 H new ATOM 425 N LEU A 30 -2.621 -2.199 0.926 1.00 0.32 N ATOM 426 CA LEU A 30 -3.996 -2.543 1.263 1.00 0.38 C ATOM 427 C LEU A 30 -4.810 -1.289 1.403 1.00 0.33 C ATOM 428 O LEU A 30 -4.373 -0.164 1.672 1.00 0.45 O ATOM 429 CB LEU A 30 -4.045 -3.350 2.567 1.00 0.53 C ATOM 430 CG LEU A 30 -3.355 -4.719 2.522 1.00 0.82 C ATOM 431 CD1 LEU A 30 -3.435 -5.399 3.876 1.00 1.35 C ATOM 432 CD2 LEU A 30 -3.977 -5.607 1.456 1.00 1.19 C ATOM 0 H LEU A 30 -2.201 -1.502 1.541 1.00 0.32 H new ATOM 0 HA LEU A 30 -4.412 -3.156 0.463 1.00 0.38 H new ATOM 0 HB2 LEU A 30 -3.586 -2.757 3.358 1.00 0.53 H new ATOM 0 HB3 LEU A 30 -5.089 -3.498 2.844 1.00 0.53 H new ATOM 0 HG LEU A 30 -2.307 -4.559 2.268 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -2.940 -6.369 3.826 1.00 1.35 H new ATOM 0 HD12 LEU A 30 -2.942 -4.779 4.624 1.00 1.35 H new ATOM 0 HD13 LEU A 30 -4.480 -5.538 4.152 1.00 1.35 H new ATOM 0 HD21 LEU A 30 -3.470 -6.572 1.445 1.00 1.19 H new ATOM 0 HD22 LEU A 30 -5.034 -5.755 1.677 1.00 1.19 H new ATOM 0 HD23 LEU A 30 -3.874 -5.131 0.481 1.00 1.19 H new ATOM 444 N VAL A 31 -6.107 -1.487 1.202 1.00 0.44 N ATOM 445 CA VAL A 31 -7.086 -0.419 1.344 1.00 0.51 C ATOM 446 C VAL A 31 -7.263 -0.127 2.810 1.00 0.58 C ATOM 447 O VAL A 31 -7.841 -0.854 3.628 1.00 0.86 O ATOM 448 CB VAL A 31 -8.450 -0.802 0.723 1.00 0.82 C ATOM 449 CG1 VAL A 31 -9.416 0.374 0.766 1.00 1.54 C ATOM 450 CG2 VAL A 31 -8.280 -1.302 -0.705 1.00 1.54 C ATOM 0 H VAL A 31 -6.507 -2.387 0.938 1.00 0.44 H new ATOM 0 HA VAL A 31 -6.721 0.460 0.813 1.00 0.51 H new ATOM 0 HB VAL A 31 -8.871 -1.612 1.318 1.00 0.82 H new ATOM 0 HG11 VAL A 31 -10.368 0.080 0.324 1.00 1.54 H new ATOM 0 HG12 VAL A 31 -9.575 0.676 1.801 1.00 1.54 H new ATOM 0 HG13 VAL A 31 -8.998 1.209 0.204 1.00 1.54 H new ATOM 0 HG21 VAL A 31 -9.254 -1.564 -1.117 1.00 1.54 H new ATOM 0 HG22 VAL A 31 -7.828 -0.519 -1.313 1.00 1.54 H new ATOM 0 HG23 VAL A 31 -7.636 -2.182 -0.708 1.00 1.54 H new ATOM 460 N GLN A 32 -6.708 1.016 3.196 1.00 0.61 N ATOM 461 CA GLN A 32 -6.700 1.434 4.593 1.00 0.89 C ATOM 462 C GLN A 32 -8.099 1.774 5.033 1.00 1.12 C ATOM 463 O GLN A 32 -8.848 2.590 4.487 1.00 1.44 O ATOM 464 CB GLN A 32 -5.784 2.643 4.792 1.00 1.14 C ATOM 465 CG GLN A 32 -5.579 3.019 6.252 1.00 1.54 C ATOM 466 CD GLN A 32 -4.824 4.323 6.425 1.00 2.11 C ATOM 467 OE1 GLN A 32 -5.018 5.253 5.503 1.00 2.63 O flip ATOM 468 NE2 GLN A 32 -4.080 4.498 7.392 1.00 2.71 N flip ATOM 0 H GLN A 32 -6.256 1.672 2.559 1.00 0.61 H new ATOM 0 HA GLN A 32 -6.321 0.610 5.198 1.00 0.89 H new ATOM 0 HB2 GLN A 32 -4.815 2.432 4.340 1.00 1.14 H new ATOM 0 HB3 GLN A 32 -6.204 3.497 4.261 1.00 1.14 H new ATOM 0 HG2 GLN A 32 -6.550 3.099 6.741 1.00 1.54 H new ATOM 0 HG3 GLN A 32 -5.034 2.220 6.755 1.00 1.54 H new ATOM 0 HE21 GLN A 32 -3.957 3.756 8.081 1.00 2.71 H new ATOM 0 HE22 GLN A 32 -3.588 5.384 7.503 1.00 2.71 H new