USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 227 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 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0634 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0.00294 USER MOD Single : A 29 MET CE :methyl 179:sc= 0 (180deg=-0.000744) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot -74:sc= 0.751 USER MOD ----------------------------------------------------------------- ATOM 46 N CYS A 4 9.337 8.747 8.538 1.00 0.00 N ATOM 47 CA CYS A 4 8.475 7.692 7.959 1.00 0.00 C ATOM 48 C CYS A 4 7.654 7.023 9.112 1.00 0.00 C ATOM 49 O CYS A 4 7.960 7.186 10.300 1.00 0.00 O ATOM 50 CB CYS A 4 9.280 6.636 7.206 1.00 0.00 C ATOM 51 SG CYS A 4 10.386 5.533 8.109 1.00 0.00 S ATOM 0 HA CYS A 4 7.806 8.156 7.234 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.569 6.011 6.665 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.880 7.157 6.459 1.00 0.00 H new ATOM 56 N ILE A 5 6.601 6.244 8.744 1.00 0.00 N ATOM 57 CA ILE A 5 5.748 5.559 9.788 1.00 0.00 C ATOM 58 C ILE A 5 6.159 4.076 9.688 1.00 0.00 C ATOM 59 O ILE A 5 5.641 3.308 8.884 1.00 0.00 O ATOM 60 CB ILE A 5 4.191 5.750 9.582 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.869 7.246 9.476 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.387 5.097 10.754 1.00 0.00 C ATOM 63 CD1 ILE A 5 2.440 7.575 9.135 1.00 0.00 C ATOM 0 H ILE A 5 6.320 6.071 7.779 1.00 0.00 H new ATOM 0 HA ILE A 5 5.919 5.991 10.774 1.00 0.00 H new ATOM 0 HB ILE A 5 3.895 5.252 8.659 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.118 7.722 10.424 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.517 7.687 8.718 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.320 5.242 10.588 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.606 4.030 10.795 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.675 5.563 11.696 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.318 8.657 9.084 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.186 7.135 8.171 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.780 7.171 9.903 1.00 0.00 H new ATOM 75 N ALA A 6 7.102 3.623 10.514 1.00 0.00 N ATOM 76 CA ALA A 6 7.594 2.211 10.412 1.00 0.00 C ATOM 77 C ALA A 6 6.636 1.149 11.096 1.00 0.00 C ATOM 78 O ALA A 6 7.057 0.045 11.456 1.00 0.00 O ATOM 79 CB ALA A 6 8.975 2.203 11.091 1.00 0.00 C ATOM 0 H ALA A 6 7.542 4.179 11.247 1.00 0.00 H new ATOM 0 HA ALA A 6 7.633 1.914 9.364 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.394 1.197 11.052 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.640 2.893 10.572 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.871 2.513 12.131 1.00 0.00 H new ATOM 85 N GLU A 7 5.355 1.522 11.271 1.00 0.00 N ATOM 86 CA GLU A 7 4.357 0.795 12.094 1.00 0.00 C ATOM 87 C GLU A 7 3.183 0.146 11.328 1.00 0.00 C ATOM 88 O GLU A 7 2.879 0.423 10.169 1.00 0.00 O ATOM 89 CB GLU A 7 3.843 1.859 13.117 1.00 0.00 C ATOM 90 CG GLU A 7 4.842 2.337 14.196 1.00 0.00 C ATOM 91 CD GLU A 7 4.305 3.536 14.982 1.00 0.00 C ATOM 92 OE1 GLU A 7 4.498 4.703 14.643 1.00 0.00 O ATOM 93 OE2 GLU A 7 3.582 3.158 16.084 1.00 0.00 O ATOM 0 H GLU A 7 4.970 2.359 10.834 1.00 0.00 H new ATOM 0 HA GLU A 7 4.837 -0.071 12.551 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.506 2.732 12.557 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.969 1.448 13.623 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.053 1.518 14.883 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.786 2.607 13.722 1.00 0.00 H new ATOM 101 N ASP A 8 2.544 -0.739 12.116 1.00 0.00 N ATOM 102 CA ASP A 8 1.241 -1.383 11.840 1.00 0.00 C ATOM 103 C ASP A 8 0.355 -0.716 12.929 1.00 0.00 C ATOM 104 O ASP A 8 0.632 -0.726 14.137 1.00 0.00 O ATOM 105 CB ASP A 8 1.212 -2.920 11.999 1.00 0.00 C ATOM 106 CG ASP A 8 2.410 -3.674 11.384 1.00 0.00 C ATOM 107 OD1 ASP A 8 2.850 -3.455 10.254 1.00 0.00 O ATOM 108 OD2 ASP A 8 2.918 -4.615 12.240 1.00 0.00 O ATOM 0 H ASP A 8 2.940 -1.041 13.006 1.00 0.00 H new ATOM 0 HA ASP A 8 0.935 -1.247 10.803 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.163 -3.157 13.062 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.296 -3.298 11.545 1.00 0.00 H new ATOM 114 N TYR A 9 -0.708 -0.106 12.427 1.00 0.00 N ATOM 115 CA TYR A 9 -1.621 0.836 13.161 1.00 0.00 C ATOM 116 C TYR A 9 -0.851 2.103 13.737 1.00 0.00 C ATOM 117 O TYR A 9 -1.271 2.676 14.748 1.00 0.00 O ATOM 118 CB TYR A 9 -2.372 0.062 14.300 1.00 0.00 C ATOM 119 CG TYR A 9 -3.362 -1.009 13.801 1.00 0.00 C ATOM 120 CD1 TYR A 9 -4.534 -0.634 13.131 1.00 0.00 C ATOM 121 CD2 TYR A 9 -3.085 -2.367 13.990 1.00 0.00 C ATOM 122 CE1 TYR A 9 -5.408 -1.604 12.650 1.00 0.00 C ATOM 123 CE2 TYR A 9 -3.968 -3.335 13.518 1.00 0.00 C ATOM 124 CZ TYR A 9 -5.125 -2.955 12.842 1.00 0.00 C ATOM 125 OH TYR A 9 -5.979 -3.910 12.356 1.00 0.00 O ATOM 0 H TYR A 9 -0.993 -0.242 11.457 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.350 1.221 12.447 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.634 -0.416 14.945 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.914 0.781 14.914 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.760 0.412 12.987 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.183 -2.666 14.504 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.306 -1.310 12.128 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -3.755 -4.382 13.676 1.00 0.00 H new ATOM 0 HH TYR A 9 -5.633 -4.800 12.575 1.00 0.00 H new ATOM 135 N GLY A 10 0.212 2.598 13.050 1.00 0.00 N ATOM 136 CA GLY A 10 0.844 3.909 13.346 1.00 0.00 C ATOM 137 C GLY A 10 0.074 5.030 12.670 1.00 0.00 C ATOM 138 O GLY A 10 -0.483 4.893 11.579 1.00 0.00 O ATOM 0 H GLY A 10 0.653 2.100 12.277 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.869 4.074 14.423 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.878 3.908 13.000 1.00 0.00 H new ATOM 142 N LYS A 11 0.073 6.148 13.375 1.00 0.00 N ATOM 143 CA LYS A 11 -0.804 7.301 13.026 1.00 0.00 C ATOM 144 C LYS A 11 -0.205 8.035 11.791 1.00 0.00 C ATOM 145 O LYS A 11 0.884 8.618 11.798 1.00 0.00 O ATOM 146 CB LYS A 11 -0.962 8.323 14.189 1.00 0.00 C ATOM 147 CG LYS A 11 0.137 8.545 15.263 1.00 0.00 C ATOM 148 CD LYS A 11 0.176 7.541 16.439 1.00 0.00 C ATOM 149 CE LYS A 11 -1.048 7.584 17.375 1.00 0.00 C ATOM 150 NZ LYS A 11 -0.895 6.647 18.503 1.00 0.00 N ATOM 0 H LYS A 11 0.661 6.302 14.194 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.794 6.898 12.812 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.147 9.293 13.728 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.870 8.047 14.725 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.107 8.524 14.766 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.012 9.546 15.675 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.269 6.533 16.034 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.072 7.731 17.029 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.181 8.596 17.756 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.947 7.335 16.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.735 6.700 19.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.792 5.678 18.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.050 6.901 19.053 1.00 0.00 H new ATOM 163 N CYS A 12 -1.026 7.939 10.745 1.00 0.00 N ATOM 164 CA CYS A 12 -0.777 8.499 9.397 1.00 0.00 C ATOM 165 C CYS A 12 -1.906 9.484 9.013 1.00 0.00 C ATOM 166 O CYS A 12 -2.888 9.684 9.739 1.00 0.00 O ATOM 167 CB CYS A 12 -0.729 7.329 8.375 1.00 0.00 C ATOM 168 SG CYS A 12 -2.130 6.235 8.465 1.00 0.00 S ATOM 0 H CYS A 12 -1.920 7.452 10.806 1.00 0.00 H new ATOM 0 HA CYS A 12 0.170 9.039 9.392 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.667 7.742 7.368 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.181 6.752 8.540 1.00 0.00 H new ATOM 173 N THR A 13 -1.754 10.099 7.830 1.00 0.00 N ATOM 174 CA THR A 13 -2.869 10.888 7.223 1.00 0.00 C ATOM 175 C THR A 13 -2.814 10.614 5.690 1.00 0.00 C ATOM 176 O THR A 13 -1.759 10.392 5.080 1.00 0.00 O ATOM 177 CB THR A 13 -2.793 12.451 7.528 1.00 0.00 C ATOM 178 OG1 THR A 13 -2.246 13.189 6.443 1.00 0.00 O ATOM 179 CG2 THR A 13 -1.908 12.896 8.715 1.00 0.00 C ATOM 0 H THR A 13 -0.898 10.075 7.276 1.00 0.00 H new ATOM 0 HA THR A 13 -3.815 10.572 7.664 1.00 0.00 H new ATOM 0 HB THR A 13 -3.843 12.651 7.743 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.221 14.141 6.675 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.946 13.981 8.811 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.274 12.438 9.634 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.879 12.583 8.539 1.00 0.00 H new ATOM 187 N TRP A 14 -4.003 10.733 5.078 1.00 0.00 N ATOM 188 CA TRP A 14 -4.145 10.747 3.592 1.00 0.00 C ATOM 189 C TRP A 14 -3.872 12.222 3.157 1.00 0.00 C ATOM 190 O TRP A 14 -4.718 13.116 3.263 1.00 0.00 O ATOM 191 CB TRP A 14 -5.552 10.222 3.187 1.00 0.00 C ATOM 192 CG TRP A 14 -5.803 8.706 3.400 1.00 0.00 C ATOM 193 CD1 TRP A 14 -4.835 7.681 3.577 1.00 0.00 C ATOM 194 CD2 TRP A 14 -7.025 8.048 3.433 1.00 0.00 C ATOM 195 NE1 TRP A 14 -5.423 6.416 3.732 1.00 0.00 N ATOM 196 CE2 TRP A 14 -6.779 6.663 3.630 1.00 0.00 C ATOM 197 CE3 TRP A 14 -8.354 8.526 3.302 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -7.859 5.750 3.696 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -9.403 7.606 3.372 1.00 0.00 C ATOM 200 CH2 TRP A 14 -9.159 6.240 3.565 1.00 0.00 C ATOM 0 H TRP A 14 -4.887 10.822 5.579 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.442 10.085 3.086 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.301 10.776 3.753 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.714 10.452 2.134 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -3.769 7.855 3.591 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -4.957 5.521 3.885 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.551 9.577 3.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.680 4.695 3.845 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.421 7.954 3.276 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -9.992 5.554 3.613 1.00 0.00 H new ATOM 211 N GLY A 15 -2.613 12.426 2.732 1.00 0.00 N ATOM 212 CA GLY A 15 -1.999 13.760 2.514 1.00 0.00 C ATOM 213 C GLY A 15 -1.085 14.081 3.731 1.00 0.00 C ATOM 214 O GLY A 15 -1.341 15.029 4.478 1.00 0.00 O ATOM 0 H GLY A 15 -1.976 11.657 2.525 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.419 13.765 1.591 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.772 14.521 2.408 1.00 0.00 H new ATOM 218 N GLY A 16 -0.046 13.250 3.915 1.00 0.00 N ATOM 219 CA GLY A 16 0.799 13.217 5.131 1.00 0.00 C ATOM 220 C GLY A 16 1.949 12.215 4.955 1.00 0.00 C ATOM 221 O GLY A 16 2.374 11.873 3.843 1.00 0.00 O ATOM 0 H GLY A 16 0.240 12.568 3.213 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.201 14.211 5.330 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.195 12.939 5.994 1.00 0.00 H new ATOM 225 N THR A 17 2.432 11.724 6.106 1.00 0.00 N ATOM 226 CA THR A 17 3.383 10.568 6.123 1.00 0.00 C ATOM 227 C THR A 17 2.494 9.282 5.977 1.00 0.00 C ATOM 228 O THR A 17 1.411 9.131 6.568 1.00 0.00 O ATOM 229 CB THR A 17 4.251 10.444 7.441 1.00 0.00 C ATOM 230 OG1 THR A 17 4.535 11.731 7.981 1.00 0.00 O ATOM 231 CG2 THR A 17 5.611 9.764 7.158 1.00 0.00 C ATOM 0 H THR A 17 2.195 12.090 7.028 1.00 0.00 H new ATOM 0 HA THR A 17 4.105 10.706 5.318 1.00 0.00 H new ATOM 0 HB THR A 17 3.667 9.847 8.142 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.071 11.633 8.796 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.183 9.694 8.084 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.442 8.764 6.760 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.169 10.354 6.431 1.00 0.00 H new ATOM 239 N LYS A 18 3.046 8.379 5.161 1.00 0.00 N ATOM 240 CA LYS A 18 2.571 6.979 5.005 1.00 0.00 C ATOM 241 C LYS A 18 3.679 6.085 5.618 1.00 0.00 C ATOM 242 O LYS A 18 4.736 6.519 6.116 1.00 0.00 O ATOM 243 CB LYS A 18 2.291 6.619 3.508 1.00 0.00 C ATOM 244 CG LYS A 18 1.647 7.663 2.563 1.00 0.00 C ATOM 245 CD LYS A 18 0.230 8.126 2.975 1.00 0.00 C ATOM 246 CE LYS A 18 -0.350 9.254 2.101 1.00 0.00 C ATOM 247 NZ LYS A 18 -0.720 8.815 0.741 1.00 0.00 N ATOM 0 H LYS A 18 3.852 8.594 4.574 1.00 0.00 H new ATOM 0 HA LYS A 18 1.618 6.829 5.513 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.241 6.324 3.063 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.649 5.738 3.502 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.298 8.536 2.511 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.598 7.242 1.559 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.444 7.270 2.937 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.258 8.464 4.011 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.231 9.667 2.593 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.382 10.059 2.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.103 9.622 0.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.122 8.446 0.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.440 8.067 0.802 1.00 0.00 H new ATOM 260 N CYS A 19 3.400 4.779 5.611 1.00 0.00 N ATOM 261 CA CYS A 19 4.323 3.829 6.283 1.00 0.00 C ATOM 262 C CYS A 19 5.569 3.584 5.376 1.00 0.00 C ATOM 263 O CYS A 19 5.593 3.609 4.143 1.00 0.00 O ATOM 264 CB CYS A 19 3.560 2.559 6.713 1.00 0.00 C ATOM 265 SG CYS A 19 2.916 2.951 8.351 1.00 0.00 S ATOM 0 H CYS A 19 2.582 4.357 5.171 1.00 0.00 H new ATOM 0 HA CYS A 19 4.713 4.248 7.211 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.755 2.324 6.016 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.219 1.691 6.743 1.00 0.00 H new ATOM 270 N CYS A 20 6.628 3.480 6.196 1.00 0.00 N ATOM 271 CA CYS A 20 8.061 3.575 5.853 1.00 0.00 C ATOM 272 C CYS A 20 8.544 2.783 4.606 1.00 0.00 C ATOM 273 O CYS A 20 9.212 3.385 3.761 1.00 0.00 O ATOM 274 CB CYS A 20 8.854 3.076 7.080 1.00 0.00 C ATOM 275 SG CYS A 20 10.498 3.821 7.041 1.00 0.00 S ATOM 0 H CYS A 20 6.497 3.314 7.194 1.00 0.00 H new ATOM 0 HA CYS A 20 8.231 4.619 5.591 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.337 3.347 8.001 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.930 1.989 7.065 1.00 0.00 H new ATOM 280 N ARG A 21 8.239 1.478 4.495 1.00 0.00 N ATOM 281 CA ARG A 21 8.658 0.639 3.320 1.00 0.00 C ATOM 282 C ARG A 21 7.601 0.606 2.162 1.00 0.00 C ATOM 283 O ARG A 21 7.399 -0.396 1.468 1.00 0.00 O ATOM 284 CB ARG A 21 8.955 -0.791 3.872 1.00 0.00 C ATOM 285 CG ARG A 21 10.335 -1.016 4.544 1.00 0.00 C ATOM 286 CD ARG A 21 10.588 -0.395 5.933 1.00 0.00 C ATOM 287 NE ARG A 21 9.649 -0.937 6.968 1.00 0.00 N ATOM 288 CZ ARG A 21 9.674 -0.869 8.240 1.00 0.00 C ATOM 289 NH1 ARG A 21 10.637 -0.246 8.912 1.00 0.00 N ATOM 290 NH2 ARG A 21 8.699 -1.444 8.919 1.00 0.00 N ATOM 0 H ARG A 21 7.704 0.966 5.197 1.00 0.00 H new ATOM 0 HA ARG A 21 9.543 1.079 2.860 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.181 -1.041 4.597 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.861 -1.498 3.048 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.491 -2.091 4.629 1.00 0.00 H new ATOM 0 HG3 ARG A 21 11.099 -0.635 3.867 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.616 -0.592 6.237 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.476 0.688 5.872 1.00 0.00 H new ATOM 0 HE ARG A 21 8.852 -1.449 6.588 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.401 0.205 8.408 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.612 -0.219 9.931 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.950 -1.928 8.424 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.695 -1.404 9.938 1.00 0.00 H new ATOM 303 N GLY A 22 6.969 1.761 1.957 1.00 0.00 N ATOM 304 CA GLY A 22 5.882 1.966 0.969 1.00 0.00 C ATOM 305 C GLY A 22 4.593 1.177 1.237 1.00 0.00 C ATOM 306 O GLY A 22 4.148 0.374 0.412 1.00 0.00 O ATOM 0 H GLY A 22 7.195 2.607 2.480 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.638 3.028 0.937 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.255 1.695 -0.019 1.00 0.00 H new ATOM 310 N ARG A 23 4.046 1.431 2.424 1.00 0.00 N ATOM 311 CA ARG A 23 2.936 0.638 2.993 1.00 0.00 C ATOM 312 C ARG A 23 1.674 1.553 3.147 1.00 0.00 C ATOM 313 O ARG A 23 1.802 2.670 3.677 1.00 0.00 O ATOM 314 CB ARG A 23 3.383 0.064 4.363 1.00 0.00 C ATOM 315 CG ARG A 23 4.274 -1.196 4.363 1.00 0.00 C ATOM 316 CD ARG A 23 3.738 -2.440 3.626 1.00 0.00 C ATOM 317 NE ARG A 23 2.425 -2.913 4.179 1.00 0.00 N ATOM 318 CZ ARG A 23 1.554 -3.704 3.691 1.00 0.00 C ATOM 319 NH1 ARG A 23 1.699 -4.309 2.516 1.00 0.00 N ATOM 320 NH2 ARG A 23 0.453 -3.933 4.381 1.00 0.00 N ATOM 0 H ARG A 23 4.355 2.193 3.027 1.00 0.00 H new ATOM 0 HA ARG A 23 2.678 -0.191 2.334 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.916 0.850 4.897 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.486 -0.161 4.940 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.235 -0.930 3.922 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.465 -1.474 5.399 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.621 -2.209 2.567 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.470 -3.244 3.698 1.00 0.00 H new ATOM 0 HE ARG A 23 2.191 -2.539 5.099 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.539 -4.148 1.960 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.970 -4.934 2.171 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.314 -3.480 5.284 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.259 -4.563 4.011 1.00 0.00 H new ATOM 333 N PRO A 24 0.445 1.123 2.719 1.00 0.00 N ATOM 334 CA PRO A 24 -0.769 1.974 2.752 1.00 0.00 C ATOM 335 C PRO A 24 -1.392 2.128 4.175 1.00 0.00 C ATOM 336 O PRO A 24 -0.938 1.543 5.166 1.00 0.00 O ATOM 337 CB PRO A 24 -1.690 1.255 1.739 1.00 0.00 C ATOM 338 CG PRO A 24 -1.312 -0.221 1.828 1.00 0.00 C ATOM 339 CD PRO A 24 0.194 -0.188 2.077 1.00 0.00 C ATOM 0 HA PRO A 24 -0.574 3.015 2.493 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.741 1.407 1.986 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.540 1.639 0.730 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.842 -0.723 2.637 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.555 -0.754 0.909 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.506 -1.010 2.721 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.751 -0.285 1.145 1.00 0.00 H new ATOM 347 N CYS A 25 -2.443 2.959 4.233 1.00 0.00 N ATOM 348 CA CYS A 25 -3.178 3.257 5.483 1.00 0.00 C ATOM 349 C CYS A 25 -4.700 3.013 5.254 1.00 0.00 C ATOM 350 O CYS A 25 -5.264 3.227 4.175 1.00 0.00 O ATOM 351 CB CYS A 25 -2.897 4.723 5.905 1.00 0.00 C ATOM 352 SG CYS A 25 -1.716 4.724 7.241 1.00 0.00 S ATOM 0 H CYS A 25 -2.812 3.447 3.417 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.844 2.601 6.287 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.510 5.291 5.059 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.821 5.209 6.219 1.00 0.00 H new ATOM 357 N ARG A 26 -5.339 2.556 6.342 1.00 0.00 N ATOM 358 CA ARG A 26 -6.810 2.450 6.468 1.00 0.00 C ATOM 359 C ARG A 26 -7.132 3.248 7.755 1.00 0.00 C ATOM 360 O ARG A 26 -6.551 3.010 8.826 1.00 0.00 O ATOM 361 CB ARG A 26 -7.261 0.965 6.548 1.00 0.00 C ATOM 362 CG ARG A 26 -8.787 0.714 6.580 1.00 0.00 C ATOM 363 CD ARG A 26 -9.541 1.176 5.316 1.00 0.00 C ATOM 364 NE ARG A 26 -10.978 0.819 5.385 1.00 0.00 N ATOM 365 CZ ARG A 26 -11.906 1.215 4.493 1.00 0.00 C ATOM 366 NH1 ARG A 26 -11.645 1.986 3.438 1.00 0.00 N ATOM 367 NH2 ARG A 26 -13.151 0.814 4.674 1.00 0.00 N ATOM 0 H ARG A 26 -4.843 2.243 7.177 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.345 2.848 5.606 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.845 0.434 5.692 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.822 0.522 7.442 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.964 -0.352 6.723 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.208 1.226 7.445 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.437 2.255 5.202 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.092 0.718 4.435 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.285 0.233 6.161 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -10.694 2.313 3.268 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.396 2.249 2.800 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -13.385 0.222 5.471 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.878 1.096 4.017 1.00 0.00 H new ATOM 380 N CYS A 27 -8.042 4.232 7.646 1.00 0.00 N ATOM 381 CA CYS A 27 -8.220 5.207 8.743 1.00 0.00 C ATOM 382 C CYS A 27 -9.059 4.640 9.935 1.00 0.00 C ATOM 383 O CYS A 27 -9.746 3.617 9.846 1.00 0.00 O ATOM 384 CB CYS A 27 -8.923 6.458 8.183 1.00 0.00 C ATOM 385 SG CYS A 27 -8.068 7.120 6.747 1.00 0.00 S ATOM 0 H CYS A 27 -8.649 4.374 6.839 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.230 5.445 9.133 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.948 6.207 7.911 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.976 7.222 8.958 1.00 0.00 H new ATOM 390 N SER A 28 -8.961 5.359 11.070 1.00 0.00 N ATOM 391 CA SER A 28 -9.558 4.949 12.367 1.00 0.00 C ATOM 392 C SER A 28 -11.104 5.214 12.438 1.00 0.00 C ATOM 393 O SER A 28 -11.784 5.567 11.468 1.00 0.00 O ATOM 394 CB SER A 28 -8.746 5.745 13.441 1.00 0.00 C ATOM 395 OG SER A 28 -8.780 5.068 14.692 1.00 0.00 O ATOM 0 H SER A 28 -8.463 6.248 11.118 1.00 0.00 H new ATOM 0 HA SER A 28 -9.486 3.873 12.526 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.714 5.862 13.112 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.161 6.747 13.551 1.00 0.00 H new ATOM 0 HG SER A 28 -8.266 5.577 15.353 1.00 0.00 H new ATOM 401 N MET A 29 -11.623 5.022 13.657 1.00 0.00 N ATOM 402 CA MET A 29 -13.019 5.403 14.080 1.00 0.00 C ATOM 403 C MET A 29 -13.378 6.944 14.056 1.00 0.00 C ATOM 404 O MET A 29 -14.548 7.329 14.126 1.00 0.00 O ATOM 405 CB MET A 29 -13.157 4.898 15.542 1.00 0.00 C ATOM 406 CG MET A 29 -13.690 3.461 15.697 1.00 0.00 C ATOM 407 SD MET A 29 -12.576 2.242 14.952 1.00 0.00 S ATOM 408 CE MET A 29 -11.254 2.131 16.178 1.00 0.00 C ATOM 0 H MET A 29 -11.089 4.589 14.410 1.00 0.00 H new ATOM 0 HA MET A 29 -13.703 4.959 13.356 1.00 0.00 H new ATOM 0 HB2 MET A 29 -12.181 4.959 16.023 1.00 0.00 H new ATOM 0 HB3 MET A 29 -13.821 5.574 16.081 1.00 0.00 H new ATOM 0 HG2 MET A 29 -13.820 3.234 16.755 1.00 0.00 H new ATOM 0 HG3 MET A 29 -14.673 3.386 15.232 1.00 0.00 H new ATOM 0 HE1 MET A 29 -10.513 1.402 15.850 1.00 0.00 H new ATOM 0 HE2 MET A 29 -10.779 3.106 16.290 1.00 0.00 H new ATOM 0 HE3 MET A 29 -11.671 1.819 17.135 1.00 0.00 H new ATOM 418 N ILE A 30 -12.346 7.774 13.958 1.00 0.00 N ATOM 419 CA ILE A 30 -12.353 9.217 13.698 1.00 0.00 C ATOM 420 C ILE A 30 -11.340 9.189 12.508 1.00 0.00 C ATOM 421 O ILE A 30 -10.115 9.252 12.655 1.00 0.00 O ATOM 422 CB ILE A 30 -11.902 10.117 14.904 1.00 0.00 C ATOM 423 CG1 ILE A 30 -12.854 9.946 16.130 1.00 0.00 C ATOM 424 CG2 ILE A 30 -11.904 11.605 14.460 1.00 0.00 C ATOM 425 CD1 ILE A 30 -12.375 10.595 17.439 1.00 0.00 C ATOM 0 H ILE A 30 -11.393 7.426 14.068 1.00 0.00 H new ATOM 0 HA ILE A 30 -13.329 9.663 13.507 1.00 0.00 H new ATOM 0 HB ILE A 30 -10.900 9.809 15.204 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -13.827 10.365 15.873 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -13.002 8.881 16.307 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -11.592 12.234 15.294 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -11.213 11.737 13.627 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -12.908 11.890 14.147 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -13.110 10.416 18.224 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -11.419 10.161 17.731 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -12.257 11.668 17.291 1.00 0.00 H new ATOM 437 N GLY A 31 -11.953 9.016 11.334 1.00 0.00 N ATOM 438 CA GLY A 31 -11.310 8.859 10.003 1.00 0.00 C ATOM 439 C GLY A 31 -10.263 9.919 9.618 1.00 0.00 C ATOM 440 O GLY A 31 -9.305 9.613 8.904 1.00 0.00 O ATOM 0 H GLY A 31 -12.970 8.978 11.271 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -10.833 7.880 9.968 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.092 8.860 9.244 1.00 0.00 H new ATOM 444 N THR A 32 -10.434 11.146 10.148 1.00 0.00 N ATOM 445 CA THR A 32 -9.326 12.149 10.082 1.00 0.00 C ATOM 446 C THR A 32 -8.442 11.764 11.307 1.00 0.00 C ATOM 447 O THR A 32 -8.895 11.655 12.450 1.00 0.00 O ATOM 448 CB THR A 32 -9.692 13.633 10.215 1.00 0.00 C ATOM 449 OG1 THR A 32 -10.474 13.897 11.380 1.00 0.00 O ATOM 450 CG2 THR A 32 -10.503 14.164 9.021 1.00 0.00 C ATOM 0 H THR A 32 -11.285 11.468 10.609 1.00 0.00 H new ATOM 0 HA THR A 32 -8.880 12.095 9.089 1.00 0.00 H new ATOM 0 HB THR A 32 -8.727 14.137 10.269 1.00 0.00 H new ATOM 0 HG1 THR A 32 -10.682 14.854 11.425 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.730 15.219 9.176 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.922 14.048 8.106 1.00 0.00 H new ATOM 0 HG23 THR A 32 -11.433 13.602 8.934 1.00 0.00 H new ATOM 458 N ASN A 33 -7.182 11.530 10.947 1.00 0.00 N ATOM 459 CA ASN A 33 -6.108 10.882 11.769 1.00 0.00 C ATOM 460 C ASN A 33 -6.277 9.356 11.447 1.00 0.00 C ATOM 461 O ASN A 33 -6.827 8.572 12.230 1.00 0.00 O ATOM 462 CB ASN A 33 -6.172 11.098 13.321 1.00 0.00 C ATOM 463 CG ASN A 33 -5.722 12.493 13.790 1.00 0.00 C ATOM 464 OD1 ASN A 33 -4.531 12.802 13.818 1.00 0.00 O ATOM 465 ND2 ASN A 33 -6.652 13.356 14.170 1.00 0.00 N ATOM 0 H ASN A 33 -6.841 11.795 10.023 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.149 11.329 11.507 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -7.195 10.928 13.657 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -5.548 10.347 13.806 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.384 14.287 14.490 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -7.636 13.090 14.143 1.00 0.00 H new ATOM 472 N CYS A 34 -5.783 8.956 10.257 1.00 0.00 N ATOM 473 CA CYS A 34 -5.790 7.534 9.805 1.00 0.00 C ATOM 474 C CYS A 34 -4.733 6.675 10.573 1.00 0.00 C ATOM 475 O CYS A 34 -3.915 7.210 11.330 1.00 0.00 O ATOM 476 CB CYS A 34 -5.488 7.511 8.289 1.00 0.00 C ATOM 477 SG CYS A 34 -6.740 8.446 7.402 1.00 0.00 S ATOM 0 H CYS A 34 -5.369 9.598 9.581 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.768 7.100 10.013 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.502 7.935 8.099 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.467 6.482 7.929 1.00 0.00 H new ATOM 482 N GLU A 35 -4.748 5.335 10.377 1.00 0.00 N ATOM 483 CA GLU A 35 -3.633 4.465 10.896 1.00 0.00 C ATOM 484 C GLU A 35 -3.123 3.492 9.774 1.00 0.00 C ATOM 485 O GLU A 35 -3.704 3.360 8.697 1.00 0.00 O ATOM 486 CB GLU A 35 -4.068 3.610 12.123 1.00 0.00 C ATOM 487 CG GLU A 35 -5.033 4.206 13.168 1.00 0.00 C ATOM 488 CD GLU A 35 -5.292 3.252 14.335 1.00 0.00 C ATOM 489 OE1 GLU A 35 -4.548 3.160 15.312 1.00 0.00 O ATOM 490 OE2 GLU A 35 -6.434 2.512 14.159 1.00 0.00 O ATOM 0 H GLU A 35 -5.486 4.834 9.883 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.837 5.142 11.207 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.527 2.699 11.739 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.161 3.312 12.650 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.619 5.139 13.550 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.979 4.451 12.686 1.00 0.00 H new ATOM 498 N CYS A 36 -1.996 2.812 10.067 1.00 0.00 N ATOM 499 CA CYS A 36 -1.212 2.003 9.077 1.00 0.00 C ATOM 500 C CYS A 36 -1.709 0.524 9.058 1.00 0.00 C ATOM 501 O CYS A 36 -2.398 0.049 9.969 1.00 0.00 O ATOM 502 CB CYS A 36 0.308 2.100 9.461 1.00 0.00 C ATOM 503 SG CYS A 36 1.006 3.422 8.481 1.00 0.00 S ATOM 0 H CYS A 36 -1.590 2.801 11.003 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.355 2.394 8.070 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.425 2.304 10.525 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.818 1.158 9.259 1.00 0.00 H new ATOM 508 N THR A 37 -1.388 -0.191 7.959 1.00 0.00 N ATOM 509 CA THR A 37 -1.973 -1.539 7.688 1.00 0.00 C ATOM 510 C THR A 37 -0.919 -2.668 8.006 1.00 0.00 C ATOM 511 O THR A 37 0.154 -2.670 7.390 1.00 0.00 O ATOM 512 CB THR A 37 -2.408 -1.685 6.193 1.00 0.00 C ATOM 513 OG1 THR A 37 -1.347 -1.328 5.308 1.00 0.00 O ATOM 514 CG2 THR A 37 -3.610 -0.786 5.846 1.00 0.00 C ATOM 0 H THR A 37 -0.734 0.131 7.246 1.00 0.00 H new ATOM 0 HA THR A 37 -2.848 -1.643 8.329 1.00 0.00 H new ATOM 0 HB THR A 37 -2.681 -2.733 6.068 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.238 -0.354 5.304 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.875 -0.922 4.798 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.459 -1.056 6.473 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.347 0.257 6.021 1.00 0.00 H new