USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=3 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 Single : A 6 HIS :FLIP no HD1:sc= -0.614 F(o=-1.6,f=-0.61) USER MOD Single : A 8 ASN : amide:sc= 0.289 X(o=0.29,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.16 X(o=-0.16,f=-0.12) USER MOD Single : A 16 ASN : amide:sc= 1.11 K(o=1.1,f=-3.2!) USER MOD Single : A 23 GLN : amide:sc= -0.426 X(o=-0.43,f=-0.41) 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 : amide:sc= 0.476 K(o=0.48,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 -1.066 2.133 -10.054 1.00 1.05 N ATOM 14 CA CYS A 2 -0.611 2.539 -8.731 1.00 0.76 C ATOM 15 C CYS A 2 -0.485 1.326 -7.847 1.00 0.64 C ATOM 16 O CYS A 2 -0.585 0.149 -8.211 1.00 0.82 O ATOM 17 CB CYS A 2 -1.596 3.535 -8.109 1.00 0.94 C ATOM 18 SG CYS A 2 -3.224 2.810 -7.714 1.00 0.92 S ATOM 0 HA CYS A 2 0.361 3.023 -8.825 1.00 0.76 H new ATOM 0 HB2 CYS A 2 -1.159 3.943 -7.197 1.00 0.94 H new ATOM 0 HB3 CYS A 2 -1.737 4.370 -8.796 1.00 0.94 H new ATOM 23 N GLY A 3 -0.225 1.619 -6.579 1.00 0.51 N ATOM 24 CA GLY A 3 -0.269 0.603 -5.555 1.00 0.60 C ATOM 25 C GLY A 3 -1.697 0.198 -5.283 1.00 0.51 C ATOM 26 O GLY A 3 -2.522 1.036 -4.885 1.00 0.55 O ATOM 0 H GLY A 3 0.017 2.551 -6.244 1.00 0.51 H new ATOM 0 HA2 GLY A 3 0.309 -0.266 -5.869 1.00 0.60 H new ATOM 0 HA3 GLY A 3 0.191 0.978 -4.641 1.00 0.60 H new ATOM 30 N ILE A 4 -1.984 -1.070 -5.529 1.00 0.46 N ATOM 31 CA ILE A 4 -3.334 -1.601 -5.433 1.00 0.44 C ATOM 32 C ILE A 4 -3.414 -2.616 -4.322 1.00 0.39 C ATOM 33 O ILE A 4 -2.454 -3.145 -3.756 1.00 0.41 O ATOM 34 CB ILE A 4 -3.763 -2.241 -6.772 1.00 0.46 C ATOM 35 CG1 ILE A 4 -2.679 -3.200 -7.280 1.00 0.45 C ATOM 36 CG2 ILE A 4 -4.059 -1.155 -7.801 1.00 0.66 C ATOM 37 CD1 ILE A 4 -2.972 -3.791 -8.642 1.00 0.75 C ATOM 0 H ILE A 4 -1.286 -1.762 -5.802 1.00 0.46 H new ATOM 0 HA ILE A 4 -4.014 -0.779 -5.211 1.00 0.44 H new ATOM 0 HB ILE A 4 -4.674 -2.818 -6.612 1.00 0.46 H new ATOM 0 HG12 ILE A 4 -1.728 -2.668 -7.322 1.00 0.45 H new ATOM 0 HG13 ILE A 4 -2.559 -4.011 -6.561 1.00 0.45 H new ATOM 0 HG21 ILE A 4 -4.360 -1.617 -8.741 1.00 0.66 H new ATOM 0 HG22 ILE A 4 -4.864 -0.517 -7.436 1.00 0.66 H new ATOM 0 HG23 ILE A 4 -3.164 -0.554 -7.963 1.00 0.66 H new ATOM 0 HD11 ILE A 4 -2.160 -4.458 -8.932 1.00 0.75 H new ATOM 0 HD12 ILE A 4 -3.906 -4.352 -8.602 1.00 0.75 H new ATOM 0 HD13 ILE A 4 -3.062 -2.989 -9.375 1.00 0.75 H new ATOM 49 N LEU A 5 -4.672 -2.947 -4.005 1.00 0.45 N ATOM 50 CA LEU A 5 -5.032 -3.739 -2.811 1.00 0.57 C ATOM 51 C LEU A 5 -4.499 -5.159 -2.860 1.00 0.54 C ATOM 52 O LEU A 5 -4.835 -6.074 -2.107 1.00 0.78 O ATOM 53 CB LEU A 5 -6.562 -3.755 -2.643 1.00 0.72 C ATOM 54 CG LEU A 5 -7.353 -4.482 -3.742 1.00 0.75 C ATOM 55 CD1 LEU A 5 -7.652 -5.922 -3.342 1.00 1.02 C ATOM 56 CD2 LEU A 5 -8.643 -3.744 -4.054 1.00 1.25 C ATOM 0 H LEU A 5 -5.477 -2.674 -4.569 1.00 0.45 H new ATOM 0 HA LEU A 5 -4.564 -3.258 -1.953 1.00 0.57 H new ATOM 0 HB2 LEU A 5 -6.798 -4.220 -1.686 1.00 0.72 H new ATOM 0 HB3 LEU A 5 -6.913 -2.724 -2.592 1.00 0.72 H new ATOM 0 HG LEU A 5 -6.735 -4.499 -4.640 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -8.212 -6.412 -4.138 1.00 1.02 H new ATOM 0 HD12 LEU A 5 -6.716 -6.455 -3.176 1.00 1.02 H new ATOM 0 HD13 LEU A 5 -8.242 -5.930 -2.425 1.00 1.02 H new ATOM 0 HD21 LEU A 5 -9.187 -4.276 -4.834 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -9.258 -3.690 -3.156 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -8.411 -2.735 -4.396 1.00 1.25 H new ATOM 68 N HIS A 6 -3.599 -5.383 -3.810 1.00 0.45 N ATOM 69 CA HIS A 6 -2.956 -6.684 -3.969 1.00 0.63 C ATOM 70 C HIS A 6 -1.647 -6.534 -4.698 1.00 0.57 C ATOM 71 O HIS A 6 -1.218 -7.280 -5.578 1.00 0.79 O ATOM 72 CB HIS A 6 -3.873 -7.693 -4.684 1.00 0.86 C ATOM 73 CG HIS A 6 -4.497 -7.200 -5.956 1.00 0.90 C ATOM 74 ND1 HIS A 6 -5.758 -6.779 -6.211 1.00 1.09 N flip ATOM 75 CD2 HIS A 6 -3.822 -7.118 -7.155 1.00 0.95 C flip ATOM 76 CE1 HIS A 6 -5.818 -6.457 -7.540 1.00 1.23 C flip ATOM 77 NE2 HIS A 6 -4.643 -6.669 -8.086 1.00 1.17 N flip ATOM 0 H HIS A 6 -3.297 -4.680 -4.484 1.00 0.45 H new ATOM 0 HA HIS A 6 -2.758 -7.082 -2.974 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -3.296 -8.591 -4.906 1.00 0.86 H new ATOM 0 HB3 HIS A 6 -4.668 -7.986 -3.998 1.00 0.86 H new ATOM 0 HD2 HIS A 6 -2.785 -7.380 -7.308 1.00 0.95 H new ATOM 0 HE1 HIS A 6 -6.692 -6.088 -8.057 1.00 1.23 H new ATOM 0 HE2 HIS A 6 -4.405 -6.513 -9.065 1.00 1.17 H new ATOM 86 N ASP A 7 -0.946 -5.473 -4.310 1.00 0.37 N ATOM 87 CA ASP A 7 0.404 -5.216 -4.808 1.00 0.33 C ATOM 88 C ASP A 7 1.368 -5.301 -3.660 1.00 0.31 C ATOM 89 O ASP A 7 1.333 -4.612 -2.641 1.00 0.44 O ATOM 90 CB ASP A 7 0.493 -3.835 -5.472 1.00 0.39 C ATOM 91 CG ASP A 7 1.872 -3.557 -6.052 1.00 0.58 C ATOM 92 OD1 ASP A 7 2.171 -4.041 -7.162 1.00 0.96 O ATOM 93 OD2 ASP A 7 2.668 -2.857 -5.390 1.00 0.97 O ATOM 0 H ASP A 7 -1.290 -4.775 -3.651 1.00 0.37 H new ATOM 0 HA ASP A 7 0.654 -5.963 -5.561 1.00 0.33 H new ATOM 0 HB2 ASP A 7 -0.252 -3.768 -6.265 1.00 0.39 H new ATOM 0 HB3 ASP A 7 0.249 -3.066 -4.739 1.00 0.39 H new ATOM 98 N ASN A 8 2.292 -6.247 -3.803 1.00 0.37 N ATOM 99 CA ASN A 8 3.340 -6.448 -2.806 1.00 0.39 C ATOM 100 C ASN A 8 4.327 -5.321 -2.882 1.00 0.41 C ATOM 101 O ASN A 8 4.960 -4.980 -3.885 1.00 0.57 O ATOM 102 CB ASN A 8 4.052 -7.791 -2.993 1.00 0.55 C ATOM 103 CG ASN A 8 3.288 -8.949 -2.377 1.00 1.40 C ATOM 104 OD1 ASN A 8 2.470 -9.595 -3.036 1.00 2.09 O ATOM 105 ND2 ASN A 8 3.541 -9.206 -1.102 1.00 2.19 N ATOM 0 H ASN A 8 2.337 -6.885 -4.597 1.00 0.37 H new ATOM 0 HA ASN A 8 2.873 -6.462 -1.821 1.00 0.39 H new ATOM 0 HB2 ASN A 8 4.192 -7.978 -4.058 1.00 0.55 H new ATOM 0 HB3 ASN A 8 5.045 -7.737 -2.546 1.00 0.55 H new ATOM 0 HD21 ASN A 8 3.051 -9.964 -0.628 1.00 2.19 H new ATOM 0 HD22 ASN A 8 4.226 -8.646 -0.595 1.00 2.19 H new ATOM 112 N CYS A 9 4.489 -4.683 -1.729 1.00 0.34 N ATOM 113 CA CYS A 9 5.308 -3.483 -1.628 1.00 0.41 C ATOM 114 C CYS A 9 5.875 -3.355 -0.238 1.00 0.44 C ATOM 115 O CYS A 9 5.462 -3.933 0.770 1.00 0.62 O ATOM 116 CB CYS A 9 4.474 -2.245 -1.979 1.00 0.59 C ATOM 117 SG CYS A 9 3.002 -1.998 -0.932 1.00 1.11 S ATOM 0 H CYS A 9 4.063 -4.978 -0.850 1.00 0.34 H new ATOM 0 HA CYS A 9 6.134 -3.560 -2.335 1.00 0.41 H new ATOM 0 HB2 CYS A 9 5.109 -1.362 -1.904 1.00 0.59 H new ATOM 0 HB3 CYS A 9 4.155 -2.321 -3.019 1.00 0.59 H new ATOM 122 N VAL A 10 6.934 -2.551 -0.171 1.00 0.51 N ATOM 123 CA VAL A 10 7.568 -2.221 1.097 1.00 0.66 C ATOM 124 C VAL A 10 6.856 -1.045 1.718 1.00 0.62 C ATOM 125 O VAL A 10 6.570 0.013 1.151 1.00 0.93 O ATOM 126 CB VAL A 10 9.080 -1.916 0.932 1.00 0.93 C ATOM 127 CG1 VAL A 10 9.314 -0.729 0.006 1.00 1.70 C ATOM 128 CG2 VAL A 10 9.731 -1.679 2.288 1.00 1.52 C ATOM 0 H VAL A 10 7.370 -2.116 -0.984 1.00 0.51 H new ATOM 0 HA VAL A 10 7.490 -3.089 1.752 1.00 0.66 H new ATOM 0 HB VAL A 10 9.545 -2.788 0.472 1.00 0.93 H new ATOM 0 HG11 VAL A 10 10.384 -0.545 -0.086 1.00 1.70 H new ATOM 0 HG12 VAL A 10 8.898 -0.947 -0.977 1.00 1.70 H new ATOM 0 HG13 VAL A 10 8.828 0.155 0.418 1.00 1.70 H new ATOM 0 HG21 VAL A 10 10.791 -1.467 2.150 1.00 1.52 H new ATOM 0 HG22 VAL A 10 9.252 -0.832 2.778 1.00 1.52 H new ATOM 0 HG23 VAL A 10 9.616 -2.569 2.907 1.00 1.52 H new ATOM 138 N TYR A 11 6.532 -1.246 2.991 1.00 0.92 N ATOM 139 CA TYR A 11 5.726 -0.298 3.759 1.00 1.15 C ATOM 140 C TYR A 11 6.488 0.975 4.048 1.00 1.00 C ATOM 141 O TYR A 11 6.972 1.310 5.130 1.00 1.61 O ATOM 142 CB TYR A 11 5.235 -0.950 5.061 1.00 1.97 C ATOM 143 CG TYR A 11 6.327 -1.607 5.884 1.00 2.55 C ATOM 144 CD1 TYR A 11 6.784 -2.883 5.578 1.00 2.90 C ATOM 145 CD2 TYR A 11 6.900 -0.950 6.965 1.00 3.30 C ATOM 146 CE1 TYR A 11 7.778 -3.484 6.324 1.00 3.82 C ATOM 147 CE2 TYR A 11 7.895 -1.544 7.717 1.00 4.26 C ATOM 148 CZ TYR A 11 8.326 -2.816 7.393 1.00 4.46 C ATOM 149 OH TYR A 11 9.326 -3.406 8.133 1.00 5.54 O ATOM 0 H TYR A 11 6.819 -2.069 3.521 1.00 0.92 H new ATOM 0 HA TYR A 11 4.860 -0.027 3.155 1.00 1.15 H new ATOM 0 HB2 TYR A 11 4.745 -0.191 5.670 1.00 1.97 H new ATOM 0 HB3 TYR A 11 4.481 -1.698 4.816 1.00 1.97 H new ATOM 0 HD1 TYR A 11 6.354 -3.414 4.742 1.00 2.90 H new ATOM 0 HD2 TYR A 11 6.562 0.043 7.222 1.00 3.30 H new ATOM 0 HE1 TYR A 11 8.124 -4.475 6.069 1.00 3.82 H new ATOM 0 HE2 TYR A 11 8.333 -1.018 8.552 1.00 4.26 H new ATOM 0 HH TYR A 11 9.603 -2.799 8.851 1.00 5.54 H new ATOM 159 N VAL A 12 6.608 1.766 2.990 1.00 0.59 N ATOM 160 CA VAL A 12 7.201 3.096 3.084 1.00 0.92 C ATOM 161 C VAL A 12 6.184 4.137 2.672 1.00 0.73 C ATOM 162 O VAL A 12 6.015 4.576 1.533 1.00 1.16 O ATOM 163 CB VAL A 12 8.486 3.228 2.227 1.00 1.65 C ATOM 164 CG1 VAL A 12 9.618 2.407 2.832 1.00 2.26 C ATOM 165 CG2 VAL A 12 8.238 2.803 0.784 1.00 2.45 C ATOM 0 H VAL A 12 6.301 1.509 2.052 1.00 0.59 H new ATOM 0 HA VAL A 12 7.492 3.257 4.122 1.00 0.92 H new ATOM 0 HB VAL A 12 8.775 4.279 2.223 1.00 1.65 H new ATOM 0 HG11 VAL A 12 10.512 2.512 2.217 1.00 2.26 H new ATOM 0 HG12 VAL A 12 9.827 2.764 3.841 1.00 2.26 H new ATOM 0 HG13 VAL A 12 9.326 1.358 2.872 1.00 2.26 H new ATOM 0 HG21 VAL A 12 9.159 2.908 0.210 1.00 2.45 H new ATOM 0 HG22 VAL A 12 7.913 1.763 0.762 1.00 2.45 H new ATOM 0 HG23 VAL A 12 7.464 3.434 0.347 1.00 2.45 H new ATOM 175 N PRO A 13 5.410 4.599 3.677 1.00 1.01 N ATOM 176 CA PRO A 13 4.330 5.578 3.472 1.00 1.29 C ATOM 177 C PRO A 13 4.809 6.840 2.803 1.00 1.09 C ATOM 178 O PRO A 13 4.165 7.514 1.995 1.00 1.07 O ATOM 179 CB PRO A 13 3.836 5.875 4.891 1.00 2.06 C ATOM 180 CG PRO A 13 4.234 4.681 5.687 1.00 2.35 C ATOM 181 CD PRO A 13 5.526 4.204 5.092 1.00 1.71 C ATOM 0 HA PRO A 13 3.555 5.189 2.811 1.00 1.29 H new ATOM 0 HB2 PRO A 13 4.290 6.784 5.286 1.00 2.06 H new ATOM 0 HB3 PRO A 13 2.756 6.023 4.912 1.00 2.06 H new ATOM 0 HG2 PRO A 13 4.359 4.937 6.739 1.00 2.35 H new ATOM 0 HG3 PRO A 13 3.470 3.905 5.636 1.00 2.35 H new ATOM 0 HD2 PRO A 13 6.387 4.671 5.571 1.00 1.71 H new ATOM 0 HD3 PRO A 13 5.646 3.126 5.201 1.00 1.71 H new ATOM 189 N ALA A 14 6.052 7.187 3.144 1.00 1.33 N ATOM 190 CA ALA A 14 6.715 8.375 2.598 1.00 1.64 C ATOM 191 C ALA A 14 6.769 8.316 1.091 1.00 1.58 C ATOM 192 O ALA A 14 6.832 9.287 0.333 1.00 1.81 O ATOM 193 CB ALA A 14 8.119 8.511 3.168 1.00 2.17 C ATOM 0 H ALA A 14 6.624 6.657 3.801 1.00 1.33 H new ATOM 0 HA ALA A 14 6.132 9.250 2.887 1.00 1.64 H new ATOM 0 HB1 ALA A 14 8.596 9.398 2.752 1.00 2.17 H new ATOM 0 HB2 ALA A 14 8.064 8.604 4.253 1.00 2.17 H new ATOM 0 HB3 ALA A 14 8.704 7.629 2.909 1.00 2.17 H new ATOM 199 N GLN A 15 6.724 7.081 0.603 1.00 1.44 N ATOM 200 CA GLN A 15 6.780 6.812 -0.825 1.00 1.44 C ATOM 201 C GLN A 15 5.693 5.828 -1.181 1.00 1.09 C ATOM 202 O GLN A 15 5.791 4.899 -1.986 1.00 1.16 O ATOM 203 CB GLN A 15 8.164 6.262 -1.194 1.00 1.84 C ATOM 204 CG GLN A 15 8.417 6.109 -2.689 1.00 2.46 C ATOM 205 CD GLN A 15 8.306 7.420 -3.439 1.00 2.98 C ATOM 206 OE1 GLN A 15 9.277 8.171 -3.546 1.00 3.41 O ATOM 207 NE2 GLN A 15 7.133 7.689 -3.987 1.00 3.57 N ATOM 0 H GLN A 15 6.648 6.245 1.183 1.00 1.44 H new ATOM 0 HA GLN A 15 6.621 7.732 -1.388 1.00 1.44 H new ATOM 0 HB2 GLN A 15 8.924 6.923 -0.778 1.00 1.84 H new ATOM 0 HB3 GLN A 15 8.291 5.290 -0.718 1.00 1.84 H new ATOM 0 HG2 GLN A 15 9.411 5.690 -2.844 1.00 2.46 H new ATOM 0 HG3 GLN A 15 7.703 5.397 -3.103 1.00 2.46 H new ATOM 0 HE21 GLN A 15 6.356 7.039 -3.873 1.00 3.57 H new ATOM 0 HE22 GLN A 15 7.006 8.547 -4.524 1.00 3.57 H new ATOM 216 N ASN A 16 4.547 6.043 -0.522 1.00 0.85 N ATOM 217 CA ASN A 16 3.370 5.188 -0.695 1.00 0.74 C ATOM 218 C ASN A 16 2.987 5.144 -2.152 1.00 0.63 C ATOM 219 O ASN A 16 2.540 6.085 -2.810 1.00 0.65 O ATOM 220 CB ASN A 16 2.194 5.708 0.144 1.00 0.93 C ATOM 221 CG ASN A 16 1.014 4.746 0.175 1.00 0.87 C ATOM 222 OD1 ASN A 16 1.188 3.527 0.144 1.00 1.63 O ATOM 223 ND2 ASN A 16 -0.196 5.288 0.231 1.00 1.28 N ATOM 0 H ASN A 16 4.412 6.807 0.140 1.00 0.85 H new ATOM 0 HA ASN A 16 3.614 4.182 -0.355 1.00 0.74 H new ATOM 0 HB2 ASN A 16 2.534 5.890 1.163 1.00 0.93 H new ATOM 0 HB3 ASN A 16 1.864 6.666 -0.257 1.00 0.93 H new ATOM 0 HD21 ASN A 16 -1.022 4.690 0.250 1.00 1.28 H new ATOM 0 HD22 ASN A 16 -0.300 6.302 0.255 1.00 1.28 H new ATOM 230 N PRO A 17 3.174 3.950 -2.745 1.00 0.65 N ATOM 231 CA PRO A 17 2.939 3.723 -4.178 1.00 0.61 C ATOM 232 C PRO A 17 1.479 3.620 -4.506 1.00 0.60 C ATOM 233 O PRO A 17 0.980 3.680 -5.627 1.00 0.86 O ATOM 234 CB PRO A 17 3.623 2.381 -4.425 1.00 0.79 C ATOM 235 CG PRO A 17 3.480 1.661 -3.131 1.00 0.94 C ATOM 236 CD PRO A 17 3.624 2.714 -2.065 1.00 0.84 C ATOM 0 HA PRO A 17 3.316 4.542 -4.791 1.00 0.61 H new ATOM 0 HB2 PRO A 17 3.148 1.835 -5.240 1.00 0.79 H new ATOM 0 HB3 PRO A 17 4.671 2.511 -4.696 1.00 0.79 H new ATOM 0 HG2 PRO A 17 2.512 1.164 -3.063 1.00 0.94 H new ATOM 0 HG3 PRO A 17 4.242 0.889 -3.025 1.00 0.94 H new ATOM 0 HD2 PRO A 17 3.011 2.489 -1.192 1.00 0.84 H new ATOM 0 HD3 PRO A 17 4.654 2.798 -1.719 1.00 0.84 H new ATOM 244 N CYS A 18 0.719 3.482 -3.431 1.00 0.52 N ATOM 245 CA CYS A 18 -0.693 3.157 -3.511 1.00 0.52 C ATOM 246 C CYS A 18 -1.498 4.363 -3.881 1.00 0.44 C ATOM 247 O CYS A 18 -1.205 5.536 -3.633 1.00 0.49 O ATOM 248 CB CYS A 18 -1.160 2.624 -2.163 1.00 0.71 C ATOM 249 SG CYS A 18 -0.229 1.177 -1.581 1.00 1.03 S ATOM 0 H CYS A 18 1.066 3.593 -2.478 1.00 0.52 H new ATOM 0 HA CYS A 18 -0.836 2.400 -4.282 1.00 0.52 H new ATOM 0 HB2 CYS A 18 -1.079 3.419 -1.421 1.00 0.71 H new ATOM 0 HB3 CYS A 18 -2.215 2.361 -2.233 1.00 0.71 H new ATOM 254 N CYS A 19 -2.609 4.064 -4.554 1.00 0.43 N ATOM 255 CA CYS A 19 -3.604 5.082 -4.869 1.00 0.44 C ATOM 256 C CYS A 19 -4.102 5.680 -3.582 1.00 0.40 C ATOM 257 O CYS A 19 -4.228 5.082 -2.511 1.00 0.41 O ATOM 258 CB CYS A 19 -4.759 4.488 -5.680 1.00 0.56 C ATOM 259 SG CYS A 19 -4.443 4.415 -7.477 1.00 1.12 S ATOM 0 H CYS A 19 -2.840 3.129 -4.889 1.00 0.43 H new ATOM 0 HA CYS A 19 -3.149 5.860 -5.482 1.00 0.44 H new ATOM 0 HB2 CYS A 19 -4.965 3.481 -5.316 1.00 0.56 H new ATOM 0 HB3 CYS A 19 -5.656 5.081 -5.503 1.00 0.56 H new ATOM 264 N ARG A 20 -4.400 6.973 -3.681 1.00 0.50 N ATOM 265 CA ARG A 20 -4.712 7.792 -2.512 1.00 0.57 C ATOM 266 C ARG A 20 -5.947 7.271 -1.829 1.00 0.49 C ATOM 267 O ARG A 20 -7.113 7.441 -2.195 1.00 0.63 O ATOM 268 CB ARG A 20 -4.886 9.258 -2.911 1.00 0.81 C ATOM 269 CG ARG A 20 -3.702 9.814 -3.681 1.00 1.60 C ATOM 270 CD ARG A 20 -3.840 11.307 -3.936 1.00 2.27 C ATOM 271 NE ARG A 20 -3.684 12.083 -2.709 1.00 2.90 N ATOM 272 CZ ARG A 20 -4.163 13.314 -2.537 1.00 3.86 C ATOM 273 NH1 ARG A 20 -4.818 13.926 -3.519 1.00 4.34 N ATOM 274 NH2 ARG A 20 -3.968 13.940 -1.384 1.00 4.72 N ATOM 0 H ARG A 20 -4.432 7.480 -4.566 1.00 0.50 H new ATOM 0 HA ARG A 20 -3.879 7.732 -1.811 1.00 0.57 H new ATOM 0 HB2 ARG A 20 -5.785 9.358 -3.519 1.00 0.81 H new ATOM 0 HB3 ARG A 20 -5.040 9.856 -2.013 1.00 0.81 H new ATOM 0 HG2 ARG A 20 -2.785 9.625 -3.123 1.00 1.60 H new ATOM 0 HG3 ARG A 20 -3.610 9.290 -4.633 1.00 1.60 H new ATOM 0 HD2 ARG A 20 -3.092 11.622 -4.663 1.00 2.27 H new ATOM 0 HD3 ARG A 20 -4.817 11.512 -4.374 1.00 2.27 H new ATOM 0 HE ARG A 20 -3.176 11.655 -1.935 1.00 2.90 H new ATOM 0 HH11 ARG A 20 -4.957 13.453 -4.412 1.00 4.34 H new ATOM 0 HH12 ARG A 20 -5.182 14.869 -3.379 1.00 4.34 H new ATOM 0 HH21 ARG A 20 -3.453 13.479 -0.634 1.00 4.72 H new ATOM 0 HH22 ARG A 20 -4.333 14.883 -1.247 1.00 4.72 H new ATOM 288 N GLY A 21 -5.666 6.567 -0.741 1.00 0.42 N ATOM 289 CA GLY A 21 -6.698 5.897 0.029 1.00 0.43 C ATOM 290 C GLY A 21 -6.223 4.541 0.505 1.00 0.40 C ATOM 291 O GLY A 21 -6.684 4.025 1.525 1.00 0.55 O ATOM 0 H GLY A 21 -4.723 6.446 -0.372 1.00 0.42 H new ATOM 0 HA2 GLY A 21 -6.974 6.511 0.886 1.00 0.43 H new ATOM 0 HA3 GLY A 21 -7.594 5.779 -0.581 1.00 0.43 H new ATOM 295 N LEU A 22 -5.281 3.972 -0.237 1.00 0.31 N ATOM 296 CA LEU A 22 -4.691 2.690 0.111 1.00 0.33 C ATOM 297 C LEU A 22 -3.350 2.919 0.749 1.00 0.39 C ATOM 298 O LEU A 22 -2.578 3.851 0.496 1.00 0.50 O ATOM 299 CB LEU A 22 -4.535 1.795 -1.126 1.00 0.38 C ATOM 300 CG LEU A 22 -5.838 1.331 -1.788 1.00 0.48 C ATOM 301 CD1 LEU A 22 -6.522 2.472 -2.518 1.00 1.25 C ATOM 302 CD2 LEU A 22 -5.568 0.181 -2.742 1.00 1.15 C ATOM 0 H LEU A 22 -4.908 4.385 -1.092 1.00 0.31 H new ATOM 0 HA LEU A 22 -5.354 2.181 0.811 1.00 0.33 H new ATOM 0 HB2 LEU A 22 -3.946 2.334 -1.868 1.00 0.38 H new ATOM 0 HB3 LEU A 22 -3.961 0.913 -0.842 1.00 0.38 H new ATOM 0 HG LEU A 22 -6.508 0.986 -1.001 1.00 0.48 H new ATOM 0 HD11 LEU A 22 -7.443 2.111 -2.976 1.00 1.25 H new ATOM 0 HD12 LEU A 22 -6.757 3.268 -1.811 1.00 1.25 H new ATOM 0 HD13 LEU A 22 -5.859 2.858 -3.292 1.00 1.25 H new ATOM 0 HD21 LEU A 22 -6.503 -0.136 -3.203 1.00 1.15 H new ATOM 0 HD22 LEU A 22 -4.873 0.506 -3.516 1.00 1.15 H new ATOM 0 HD23 LEU A 22 -5.133 -0.654 -2.192 1.00 1.15 H new ATOM 314 N GLN A 23 -3.032 2.002 1.647 1.00 0.43 N ATOM 315 CA GLN A 23 -1.772 2.036 2.376 1.00 0.54 C ATOM 316 C GLN A 23 -1.010 0.770 2.120 1.00 0.41 C ATOM 317 O GLN A 23 -1.450 -0.377 2.224 1.00 0.42 O ATOM 318 CB GLN A 23 -2.016 2.209 3.884 1.00 0.76 C ATOM 319 CG GLN A 23 -0.773 1.998 4.743 1.00 1.45 C ATOM 320 CD GLN A 23 0.334 2.991 4.445 1.00 2.11 C ATOM 321 OE1 GLN A 23 0.079 4.142 4.093 1.00 2.66 O ATOM 322 NE2 GLN A 23 1.574 2.543 4.559 1.00 2.84 N ATOM 0 H GLN A 23 -3.635 1.216 1.892 1.00 0.43 H new ATOM 0 HA GLN A 23 -1.190 2.888 2.027 1.00 0.54 H new ATOM 0 HB2 GLN A 23 -2.405 3.211 4.066 1.00 0.76 H new ATOM 0 HB3 GLN A 23 -2.787 1.506 4.200 1.00 0.76 H new ATOM 0 HG2 GLN A 23 -1.049 2.075 5.795 1.00 1.45 H new ATOM 0 HG3 GLN A 23 -0.398 0.987 4.585 1.00 1.45 H new ATOM 0 HE21 GLN A 23 1.744 1.581 4.854 1.00 2.84 H new ATOM 0 HE22 GLN A 23 2.360 3.159 4.352 1.00 2.84 H new ATOM 331 N CYS A 24 0.244 0.984 1.747 1.00 0.46 N ATOM 332 CA CYS A 24 1.188 -0.107 1.594 1.00 0.44 C ATOM 333 C CYS A 24 1.505 -0.661 2.957 1.00 0.40 C ATOM 334 O CYS A 24 2.210 -0.123 3.817 1.00 0.57 O ATOM 335 CB CYS A 24 2.459 0.372 0.893 1.00 0.61 C ATOM 336 SG CYS A 24 3.705 -0.931 0.645 1.00 1.14 S ATOM 0 H CYS A 24 0.629 1.907 1.545 1.00 0.46 H new ATOM 0 HA CYS A 24 0.749 -0.889 0.974 1.00 0.44 H new ATOM 0 HB2 CYS A 24 2.190 0.792 -0.076 1.00 0.61 H new ATOM 0 HB3 CYS A 24 2.903 1.178 1.478 1.00 0.61 H new ATOM 341 N ARG A 25 0.906 -1.818 3.200 1.00 0.35 N ATOM 342 CA ARG A 25 1.065 -2.530 4.459 1.00 0.45 C ATOM 343 C ARG A 25 2.291 -3.394 4.390 1.00 0.43 C ATOM 344 O ARG A 25 2.992 -3.565 3.391 1.00 0.56 O ATOM 345 CB ARG A 25 -0.181 -3.371 4.759 1.00 0.57 C ATOM 346 CG ARG A 25 -1.338 -2.545 5.299 1.00 1.37 C ATOM 347 CD ARG A 25 -1.032 -2.053 6.703 1.00 1.70 C ATOM 348 NE ARG A 25 -1.780 -0.851 7.054 1.00 2.29 N ATOM 349 CZ ARG A 25 -1.466 -0.070 8.087 1.00 2.97 C ATOM 350 NH1 ARG A 25 -0.518 -0.445 8.940 1.00 3.32 N ATOM 351 NH2 ARG A 25 -2.126 1.061 8.291 1.00 3.76 N ATOM 0 H ARG A 25 0.297 -2.289 2.531 1.00 0.35 H new ATOM 0 HA ARG A 25 1.185 -1.811 5.269 1.00 0.45 H new ATOM 0 HB2 ARG A 25 -0.498 -3.879 3.848 1.00 0.57 H new ATOM 0 HB3 ARG A 25 0.075 -4.145 5.483 1.00 0.57 H new ATOM 0 HG2 ARG A 25 -1.523 -1.695 4.642 1.00 1.37 H new ATOM 0 HG3 ARG A 25 -2.248 -3.145 5.308 1.00 1.37 H new ATOM 0 HD2 ARG A 25 -1.264 -2.842 7.419 1.00 1.70 H new ATOM 0 HD3 ARG A 25 0.035 -1.849 6.788 1.00 1.70 H new ATOM 0 HE ARG A 25 -2.584 -0.596 6.480 1.00 2.29 H new ATOM 0 HH11 ARG A 25 -0.031 -1.331 8.804 1.00 3.32 H new ATOM 0 HH12 ARG A 25 -0.278 0.153 9.731 1.00 3.32 H new ATOM 0 HH21 ARG A 25 -2.876 1.335 7.657 1.00 3.76 H new ATOM 0 HH22 ARG A 25 -1.884 1.657 9.082 1.00 3.76 H new ATOM 365 N TYR A 26 2.580 -3.998 5.542 1.00 0.57 N ATOM 366 CA TYR A 26 3.791 -4.789 5.730 1.00 0.66 C ATOM 367 C TYR A 26 3.814 -5.958 4.779 1.00 0.54 C ATOM 368 O TYR A 26 3.394 -7.094 5.010 1.00 0.68 O ATOM 369 CB TYR A 26 3.897 -5.262 7.184 1.00 0.94 C ATOM 370 CG TYR A 26 4.247 -4.157 8.162 1.00 1.57 C ATOM 371 CD1 TYR A 26 3.511 -2.982 8.196 1.00 2.34 C ATOM 372 CD2 TYR A 26 5.300 -4.293 9.059 1.00 2.25 C ATOM 373 CE1 TYR A 26 3.813 -1.974 9.092 1.00 3.40 C ATOM 374 CE2 TYR A 26 5.610 -3.289 9.957 1.00 3.35 C ATOM 375 CZ TYR A 26 4.911 -2.125 9.944 1.00 3.83 C ATOM 376 OH TYR A 26 5.164 -1.132 10.866 1.00 5.02 O ATOM 0 H TYR A 26 1.982 -3.952 6.367 1.00 0.57 H new ATOM 0 HA TYR A 26 4.655 -4.161 5.511 1.00 0.66 H new ATOM 0 HB2 TYR A 26 2.949 -5.710 7.481 1.00 0.94 H new ATOM 0 HB3 TYR A 26 4.653 -6.044 7.248 1.00 0.94 H new ATOM 0 HD1 TYR A 26 2.687 -2.852 7.510 1.00 2.34 H new ATOM 0 HD2 TYR A 26 5.887 -5.200 9.054 1.00 2.25 H new ATOM 0 HE1 TYR A 26 3.208 -1.080 9.133 1.00 3.40 H new ATOM 0 HE2 TYR A 26 6.409 -3.431 10.670 1.00 3.35 H new ATOM 0 HH TYR A 26 5.956 -1.368 11.392 1.00 5.02 H new ATOM 386 N GLY A 27 4.323 -5.645 3.591 1.00 0.43 N ATOM 387 CA GLY A 27 4.505 -6.639 2.557 1.00 0.42 C ATOM 388 C GLY A 27 3.653 -6.369 1.331 1.00 0.34 C ATOM 389 O GLY A 27 4.021 -6.748 0.217 1.00 0.39 O ATOM 0 H GLY A 27 4.616 -4.704 3.327 1.00 0.43 H new ATOM 0 HA2 GLY A 27 5.555 -6.667 2.266 1.00 0.42 H new ATOM 0 HA3 GLY A 27 4.259 -7.623 2.957 1.00 0.42 H new ATOM 393 N LYS A 28 2.532 -5.682 1.524 1.00 0.32 N ATOM 394 CA LYS A 28 1.560 -5.504 0.451 1.00 0.38 C ATOM 395 C LYS A 28 0.660 -4.339 0.741 1.00 0.29 C ATOM 396 O LYS A 28 0.307 -3.947 1.854 1.00 0.28 O ATOM 397 CB LYS A 28 0.725 -6.775 0.270 1.00 0.60 C ATOM 398 CG LYS A 28 -0.080 -7.156 1.502 1.00 0.68 C ATOM 399 CD LYS A 28 -0.896 -8.417 1.274 1.00 1.17 C ATOM 400 CE LYS A 28 -0.008 -9.623 1.015 1.00 1.65 C ATOM 401 NZ LYS A 28 -0.799 -10.871 0.868 1.00 2.20 N ATOM 0 H LYS A 28 2.275 -5.242 2.407 1.00 0.32 H new ATOM 0 HA LYS A 28 2.105 -5.304 -0.472 1.00 0.38 H new ATOM 0 HB2 LYS A 28 0.044 -6.636 -0.570 1.00 0.60 H new ATOM 0 HB3 LYS A 28 1.387 -7.601 0.010 1.00 0.60 H new ATOM 0 HG2 LYS A 28 0.595 -7.307 2.345 1.00 0.68 H new ATOM 0 HG3 LYS A 28 -0.746 -6.335 1.769 1.00 0.68 H new ATOM 0 HD2 LYS A 28 -1.523 -8.607 2.145 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -1.565 -8.269 0.426 1.00 1.17 H new ATOM 0 HE2 LYS A 28 0.577 -9.455 0.111 1.00 1.65 H new ATOM 0 HE3 LYS A 28 0.700 -9.736 1.836 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 -0.157 -11.670 0.693 1.00 2.20 H new ATOM 0 HZ2 LYS A 28 -1.338 -11.045 1.740 1.00 2.20 H new ATOM 0 HZ3 LYS A 28 -1.456 -10.773 0.068 1.00 2.20 H new ATOM 415 N CYS A 29 0.240 -3.737 -0.360 1.00 0.32 N ATOM 416 CA CYS A 29 -0.656 -2.594 -0.335 1.00 0.33 C ATOM 417 C CYS A 29 -2.069 -3.059 -0.125 1.00 0.34 C ATOM 418 O CYS A 29 -2.638 -3.950 -0.759 1.00 0.52 O ATOM 419 CB CYS A 29 -0.549 -1.820 -1.646 1.00 0.48 C ATOM 420 SG CYS A 29 -1.580 -0.326 -1.705 1.00 0.95 S ATOM 0 H CYS A 29 0.512 -4.029 -1.299 1.00 0.32 H new ATOM 0 HA CYS A 29 -0.373 -1.936 0.487 1.00 0.33 H new ATOM 0 HB2 CYS A 29 0.492 -1.538 -1.806 1.00 0.48 H new ATOM 0 HB3 CYS A 29 -0.831 -2.477 -2.469 1.00 0.48 H new ATOM 425 N LEU A 30 -2.694 -2.415 0.851 1.00 0.32 N ATOM 426 CA LEU A 30 -4.068 -2.717 1.223 1.00 0.38 C ATOM 427 C LEU A 30 -4.825 -1.431 1.386 1.00 0.33 C ATOM 428 O LEU A 30 -4.330 -0.326 1.620 1.00 0.45 O ATOM 429 CB LEU A 30 -4.106 -3.522 2.528 1.00 0.53 C ATOM 430 CG LEU A 30 -3.462 -4.912 2.471 1.00 0.82 C ATOM 431 CD1 LEU A 30 -3.453 -5.552 3.850 1.00 1.35 C ATOM 432 CD2 LEU A 30 -4.201 -5.805 1.487 1.00 1.19 C ATOM 0 H LEU A 30 -2.265 -1.673 1.404 1.00 0.32 H new ATOM 0 HA LEU A 30 -4.530 -3.317 0.439 1.00 0.38 H new ATOM 0 HB2 LEU A 30 -3.608 -2.943 3.305 1.00 0.53 H new ATOM 0 HB3 LEU A 30 -5.146 -3.636 2.833 1.00 0.53 H new ATOM 0 HG LEU A 30 -2.433 -4.796 2.131 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -2.992 -6.538 3.790 1.00 1.35 H new ATOM 0 HD12 LEU A 30 -2.884 -4.926 4.538 1.00 1.35 H new ATOM 0 HD13 LEU A 30 -4.476 -5.651 4.212 1.00 1.35 H new ATOM 0 HD21 LEU A 30 -3.729 -6.787 1.461 1.00 1.19 H new ATOM 0 HD22 LEU A 30 -5.240 -5.910 1.800 1.00 1.19 H new ATOM 0 HD23 LEU A 30 -4.165 -5.359 0.493 1.00 1.19 H new ATOM 444 N VAL A 31 -6.140 -1.566 1.240 1.00 0.44 N ATOM 445 CA VAL A 31 -7.052 -0.438 1.389 1.00 0.51 C ATOM 446 C VAL A 31 -7.086 -0.018 2.834 1.00 0.58 C ATOM 447 O VAL A 31 -7.485 -0.702 3.780 1.00 0.86 O ATOM 448 CB VAL A 31 -8.482 -0.783 0.909 1.00 0.82 C ATOM 449 CG1 VAL A 31 -9.403 0.422 1.046 1.00 1.54 C ATOM 450 CG2 VAL A 31 -8.454 -1.267 -0.532 1.00 1.54 C ATOM 0 H VAL A 31 -6.599 -2.450 1.018 1.00 0.44 H new ATOM 0 HA VAL A 31 -6.686 0.378 0.766 1.00 0.51 H new ATOM 0 HB VAL A 31 -8.870 -1.583 1.539 1.00 0.82 H new ATOM 0 HG11 VAL A 31 -10.403 0.157 0.703 1.00 1.54 H new ATOM 0 HG12 VAL A 31 -9.448 0.729 2.091 1.00 1.54 H new ATOM 0 HG13 VAL A 31 -9.019 1.244 0.442 1.00 1.54 H new ATOM 0 HG21 VAL A 31 -9.467 -1.506 -0.855 1.00 1.54 H new ATOM 0 HG22 VAL A 31 -8.044 -0.485 -1.171 1.00 1.54 H new ATOM 0 HG23 VAL A 31 -7.831 -2.158 -0.604 1.00 1.54 H new ATOM 460 N GLN A 32 -6.613 1.205 3.035 1.00 0.61 N ATOM 461 CA GLN A 32 -6.497 1.775 4.366 1.00 0.89 C ATOM 462 C GLN A 32 -7.766 2.504 4.721 1.00 1.12 C ATOM 463 O GLN A 32 -8.431 3.212 3.960 1.00 1.44 O ATOM 464 CB GLN A 32 -5.303 2.731 4.428 1.00 1.14 C ATOM 465 CG GLN A 32 -5.078 3.357 5.797 1.00 1.54 C ATOM 466 CD GLN A 32 -4.731 2.339 6.869 1.00 2.11 C ATOM 467 OE1 GLN A 32 -4.128 1.301 6.592 1.00 2.63 O ATOM 468 NE2 GLN A 32 -5.100 2.635 8.104 1.00 2.71 N ATOM 0 H GLN A 32 -6.302 1.823 2.286 1.00 0.61 H new ATOM 0 HA GLN A 32 -6.337 0.971 5.084 1.00 0.89 H new ATOM 0 HB2 GLN A 32 -4.403 2.190 4.135 1.00 1.14 H new ATOM 0 HB3 GLN A 32 -5.449 3.526 3.697 1.00 1.14 H new ATOM 0 HG2 GLN A 32 -4.274 4.090 5.727 1.00 1.54 H new ATOM 0 HG3 GLN A 32 -5.977 3.897 6.095 1.00 1.54 H new ATOM 0 HE21 GLN A 32 -5.598 3.505 8.293 1.00 2.71 H new ATOM 0 HE22 GLN A 32 -4.887 1.993 8.868 1.00 2.71 H new