USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 214 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 12 CYS SG : rot 132:sc= 1.26 USER MOD Set 1.2: A 30 CYS SG : rot -65:sc= -3.59 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= -1.3 USER MOD Single : A 11 THR OG1 : rot 94:sc= 1.14 USER MOD Single : A 13 HIS : no HD1:sc= -2.42 X(o=-2.4,f=-2.8!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.282 X(o=-0.28,f=-0.4) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 7.570 -0.142 -1.763 1.00 10.00 N ATOM 31 CA ALA A 3 8.680 0.728 -2.173 1.00 10.00 C ATOM 32 C ALA A 3 9.553 1.060 -0.975 1.00 10.00 C ATOM 33 O ALA A 3 10.354 0.230 -0.573 1.00 10.00 O ATOM 34 CB ALA A 3 8.140 2.017 -2.819 1.00 10.00 C ATOM 0 HA ALA A 3 9.285 0.201 -2.911 1.00 10.00 H new ATOM 0 HB1 ALA A 3 8.974 2.652 -3.118 1.00 10.00 H new ATOM 0 HB2 ALA A 3 7.545 1.763 -3.696 1.00 10.00 H new ATOM 0 HB3 ALA A 3 7.517 2.551 -2.101 1.00 10.00 H new ATOM 40 N GLN A 4 9.292 2.191 -0.310 1.00 10.00 N ATOM 41 CA GLN A 4 10.027 2.616 0.880 1.00 10.00 C ATOM 42 C GLN A 4 10.050 1.531 1.963 1.00 10.00 C ATOM 43 O GLN A 4 10.967 1.429 2.765 1.00 10.00 O ATOM 44 CB GLN A 4 9.400 3.904 1.444 1.00 10.00 C ATOM 45 CG GLN A 4 10.449 5.015 1.589 1.00 10.00 C ATOM 46 CD GLN A 4 10.353 5.689 2.946 1.00 10.00 C ATOM 47 OE1 GLN A 4 10.854 5.231 3.953 1.00 10.00 O ATOM 48 NE2 GLN A 4 9.661 6.798 3.023 1.00 10.00 N ATOM 0 H GLN A 4 8.557 2.841 -0.588 1.00 10.00 H new ATOM 0 HA GLN A 4 11.059 2.802 0.582 1.00 10.00 H new ATOM 0 HB2 GLN A 4 8.599 4.240 0.785 1.00 10.00 H new ATOM 0 HB3 GLN A 4 8.949 3.697 2.415 1.00 10.00 H new ATOM 0 HG2 GLN A 4 11.447 4.596 1.458 1.00 10.00 H new ATOM 0 HG3 GLN A 4 10.309 5.756 0.802 1.00 10.00 H new ATOM 0 HE21 GLN A 4 9.235 7.193 2.184 1.00 10.00 H new ATOM 0 HE22 GLN A 4 9.548 7.267 3.922 1.00 10.00 H new ATOM 57 N PHE A 5 9.031 0.677 1.943 1.00 10.00 N ATOM 58 CA PHE A 5 8.921 -0.489 2.791 1.00 10.00 C ATOM 59 C PHE A 5 9.616 -1.700 2.204 1.00 10.00 C ATOM 60 O PHE A 5 10.342 -2.375 2.908 1.00 10.00 O ATOM 61 CB PHE A 5 7.443 -0.801 2.936 1.00 10.00 C ATOM 62 CG PHE A 5 7.159 -1.797 4.027 1.00 10.00 C ATOM 63 CD1 PHE A 5 7.457 -3.165 3.855 1.00 10.00 C ATOM 64 CD2 PHE A 5 6.581 -1.341 5.220 1.00 10.00 C ATOM 65 CE1 PHE A 5 7.184 -4.076 4.887 1.00 10.00 C ATOM 66 CE2 PHE A 5 6.276 -2.268 6.224 1.00 10.00 C ATOM 67 CZ PHE A 5 6.607 -3.622 6.077 1.00 10.00 C ATOM 0 H PHE A 5 8.237 0.788 1.313 1.00 10.00 H new ATOM 0 HA PHE A 5 9.399 -0.273 3.747 1.00 10.00 H new ATOM 0 HB2 PHE A 5 6.901 0.122 3.143 1.00 10.00 H new ATOM 0 HB3 PHE A 5 7.064 -1.188 1.990 1.00 10.00 H new ATOM 0 HD1 PHE A 5 7.895 -3.511 2.930 1.00 10.00 H new ATOM 0 HD2 PHE A 5 6.374 -0.291 5.362 1.00 10.00 H new ATOM 0 HE1 PHE A 5 7.418 -5.123 4.763 1.00 10.00 H new ATOM 0 HE2 PHE A 5 5.779 -1.935 7.123 1.00 10.00 H new ATOM 0 HZ PHE A 5 6.416 -4.315 6.883 1.00 10.00 H new ATOM 77 N LYS A 6 9.416 -1.983 0.916 1.00 10.00 N ATOM 78 CA LYS A 6 10.094 -3.087 0.233 1.00 10.00 C ATOM 79 C LYS A 6 11.607 -2.947 0.319 1.00 10.00 C ATOM 80 O LYS A 6 12.296 -3.947 0.443 1.00 10.00 O ATOM 81 CB LYS A 6 9.599 -3.187 -1.224 1.00 10.00 C ATOM 82 CG LYS A 6 9.419 -4.654 -1.634 1.00 10.00 C ATOM 83 CD LYS A 6 10.715 -5.249 -2.205 1.00 10.00 C ATOM 84 CE LYS A 6 10.684 -6.775 -2.173 1.00 10.00 C ATOM 85 NZ LYS A 6 9.859 -7.299 -3.285 1.00 10.00 N ATOM 0 H LYS A 6 8.781 -1.455 0.317 1.00 10.00 H new ATOM 0 HA LYS A 6 9.843 -4.020 0.737 1.00 10.00 H new ATOM 0 HB2 LYS A 6 8.653 -2.656 -1.330 1.00 10.00 H new ATOM 0 HB3 LYS A 6 10.313 -2.703 -1.890 1.00 10.00 H new ATOM 0 HG2 LYS A 6 9.101 -5.237 -0.769 1.00 10.00 H new ATOM 0 HG3 LYS A 6 8.626 -4.729 -2.378 1.00 10.00 H new ATOM 0 HD2 LYS A 6 10.854 -4.907 -3.231 1.00 10.00 H new ATOM 0 HD3 LYS A 6 11.568 -4.888 -1.630 1.00 10.00 H new ATOM 0 HE2 LYS A 6 11.698 -7.167 -2.248 1.00 10.00 H new ATOM 0 HE3 LYS A 6 10.280 -7.117 -1.220 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 9.848 -8.338 -3.249 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 8.887 -6.939 -3.196 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 10.261 -6.988 -4.192 1.00 10.00 H new ATOM 99 N GLU A 7 12.101 -1.719 0.373 1.00 10.00 N ATOM 100 CA GLU A 7 13.510 -1.444 0.568 1.00 10.00 C ATOM 101 C GLU A 7 13.919 -1.611 2.011 1.00 10.00 C ATOM 102 O GLU A 7 15.011 -2.102 2.246 1.00 10.00 O ATOM 103 CB GLU A 7 13.852 -0.029 0.109 1.00 10.00 C ATOM 104 CG GLU A 7 14.109 -0.007 -1.399 1.00 10.00 C ATOM 105 CD GLU A 7 14.015 1.423 -1.944 1.00 10.00 C ATOM 106 OE1 GLU A 7 14.596 2.330 -1.307 1.00 10.00 O ATOM 107 OE2 GLU A 7 13.315 1.605 -2.967 1.00 10.00 O ATOM 0 H GLU A 7 11.527 -0.881 0.282 1.00 10.00 H new ATOM 0 HA GLU A 7 14.061 -2.167 -0.033 1.00 10.00 H new ATOM 0 HB2 GLU A 7 13.034 0.648 0.355 1.00 10.00 H new ATOM 0 HB3 GLU A 7 14.734 0.330 0.640 1.00 10.00 H new ATOM 0 HG2 GLU A 7 15.096 -0.418 -1.611 1.00 10.00 H new ATOM 0 HG3 GLU A 7 13.383 -0.643 -1.906 1.00 10.00 H new ATOM 114 N CYS A 8 13.056 -1.283 2.969 1.00 10.00 N ATOM 115 CA CYS A 8 13.358 -1.518 4.368 1.00 10.00 C ATOM 116 C CYS A 8 13.296 -2.992 4.676 1.00 10.00 C ATOM 117 O CYS A 8 14.187 -3.475 5.319 1.00 10.00 O ATOM 118 CB CYS A 8 12.369 -0.777 5.253 1.00 10.00 C ATOM 119 SG CYS A 8 13.139 -0.167 6.774 1.00 10.00 S ATOM 0 H CYS A 8 12.146 -0.855 2.798 1.00 10.00 H new ATOM 0 HA CYS A 8 14.365 -1.151 4.567 1.00 10.00 H new ATOM 0 HB2 CYS A 8 11.946 0.062 4.700 1.00 10.00 H new ATOM 0 HB3 CYS A 8 11.542 -1.441 5.507 1.00 10.00 H new ATOM 124 N TYR A 9 12.320 -3.732 4.180 1.00 10.00 N ATOM 125 CA TYR A 9 12.188 -5.166 4.377 1.00 10.00 C ATOM 126 C TYR A 9 13.360 -5.923 3.780 1.00 10.00 C ATOM 127 O TYR A 9 13.983 -6.718 4.469 1.00 10.00 O ATOM 128 CB TYR A 9 10.905 -5.601 3.681 1.00 10.00 C ATOM 129 CG TYR A 9 10.417 -6.952 4.104 1.00 10.00 C ATOM 130 CD1 TYR A 9 10.931 -8.128 3.516 1.00 10.00 C ATOM 131 CD2 TYR A 9 9.419 -7.012 5.085 1.00 10.00 C ATOM 132 CE1 TYR A 9 10.403 -9.379 3.906 1.00 10.00 C ATOM 133 CE2 TYR A 9 8.900 -8.258 5.441 1.00 10.00 C ATOM 134 CZ TYR A 9 9.376 -9.435 4.881 1.00 10.00 C ATOM 135 OH TYR A 9 8.843 -10.586 5.356 1.00 10.00 O ATOM 0 H TYR A 9 11.572 -3.338 3.609 1.00 10.00 H new ATOM 0 HA TYR A 9 12.166 -5.385 5.445 1.00 10.00 H new ATOM 0 HB2 TYR A 9 10.127 -4.865 3.881 1.00 10.00 H new ATOM 0 HB3 TYR A 9 11.071 -5.606 2.604 1.00 10.00 H new ATOM 0 HD1 TYR A 9 11.717 -8.072 2.778 1.00 10.00 H new ATOM 0 HD2 TYR A 9 9.058 -6.111 5.557 1.00 10.00 H new ATOM 0 HE1 TYR A 9 10.780 -10.289 3.463 1.00 10.00 H new ATOM 0 HE2 TYR A 9 8.107 -8.307 6.172 1.00 10.00 H new ATOM 0 HH TYR A 9 8.153 -10.377 6.020 1.00 10.00 H new ATOM 145 N ASP A 10 13.671 -5.669 2.507 1.00 10.00 N ATOM 146 CA ASP A 10 14.780 -6.331 1.815 1.00 10.00 C ATOM 147 C ASP A 10 16.110 -6.003 2.495 1.00 10.00 C ATOM 148 O ASP A 10 16.897 -6.883 2.853 1.00 10.00 O ATOM 149 CB ASP A 10 14.833 -5.861 0.350 1.00 10.00 C ATOM 150 CG ASP A 10 15.419 -6.897 -0.603 1.00 10.00 C ATOM 151 OD1 ASP A 10 15.238 -8.105 -0.337 1.00 10.00 O ATOM 152 OD2 ASP A 10 15.996 -6.467 -1.623 1.00 10.00 O ATOM 0 H ASP A 10 13.163 -5.001 1.928 1.00 10.00 H new ATOM 0 HA ASP A 10 14.617 -7.408 1.853 1.00 10.00 H new ATOM 0 HB2 ASP A 10 13.825 -5.607 0.022 1.00 10.00 H new ATOM 0 HB3 ASP A 10 15.427 -4.949 0.291 1.00 10.00 H new ATOM 157 N THR A 11 16.340 -4.708 2.706 1.00 10.00 N ATOM 158 CA THR A 11 17.560 -4.195 3.323 1.00 10.00 C ATOM 159 C THR A 11 17.666 -4.648 4.768 1.00 10.00 C ATOM 160 O THR A 11 18.710 -5.171 5.153 1.00 10.00 O ATOM 161 CB THR A 11 17.628 -2.672 3.224 1.00 10.00 C ATOM 162 OG1 THR A 11 17.611 -2.323 1.861 1.00 10.00 O ATOM 163 CG2 THR A 11 18.902 -2.052 3.768 1.00 10.00 C ATOM 0 H THR A 11 15.676 -3.978 2.450 1.00 10.00 H new ATOM 0 HA THR A 11 18.409 -4.604 2.776 1.00 10.00 H new ATOM 0 HB THR A 11 16.786 -2.306 3.811 1.00 10.00 H new ATOM 0 HG1 THR A 11 16.690 -2.141 1.581 1.00 10.00 H new ATOM 0 HG21 THR A 11 18.857 -0.969 3.654 1.00 10.00 H new ATOM 0 HG22 THR A 11 19.006 -2.302 4.824 1.00 10.00 H new ATOM 0 HG23 THR A 11 19.759 -2.440 3.217 1.00 10.00 H new ATOM 171 N CYS A 12 16.578 -4.538 5.533 1.00 10.00 N ATOM 172 CA CYS A 12 16.490 -5.030 6.899 1.00 10.00 C ATOM 173 C CYS A 12 16.821 -6.505 6.893 1.00 10.00 C ATOM 174 O CYS A 12 17.693 -6.914 7.638 1.00 10.00 O ATOM 175 CB CYS A 12 15.124 -4.780 7.545 1.00 10.00 C ATOM 176 SG CYS A 12 15.093 -5.249 9.288 1.00 10.00 S ATOM 0 H CYS A 12 15.719 -4.094 5.208 1.00 10.00 H new ATOM 0 HA CYS A 12 17.205 -4.476 7.508 1.00 10.00 H new ATOM 0 HB2 CYS A 12 14.868 -3.725 7.451 1.00 10.00 H new ATOM 0 HB3 CYS A 12 14.362 -5.343 7.006 1.00 10.00 H new ATOM 0 HG CYS A 12 14.558 -4.291 9.986 1.00 10.00 H new ATOM 181 N HIS A 13 16.251 -7.299 5.976 1.00 10.00 N ATOM 182 CA HIS A 13 16.558 -8.722 5.837 1.00 10.00 C ATOM 183 C HIS A 13 18.047 -8.971 5.695 1.00 10.00 C ATOM 184 O HIS A 13 18.519 -9.975 6.205 1.00 10.00 O ATOM 185 CB HIS A 13 15.838 -9.341 4.644 1.00 10.00 C ATOM 186 CG HIS A 13 15.504 -10.784 4.857 1.00 10.00 C ATOM 187 ND1 HIS A 13 16.221 -11.833 4.333 1.00 10.00 N ATOM 188 CD2 HIS A 13 14.445 -11.280 5.570 1.00 10.00 C ATOM 189 CE1 HIS A 13 15.614 -12.959 4.736 1.00 10.00 C ATOM 190 NE2 HIS A 13 14.528 -12.655 5.486 1.00 10.00 N ATOM 0 H HIS A 13 15.558 -6.965 5.306 1.00 10.00 H new ATOM 0 HA HIS A 13 16.206 -9.195 6.754 1.00 10.00 H new ATOM 0 HB2 HIS A 13 14.921 -8.785 4.450 1.00 10.00 H new ATOM 0 HB3 HIS A 13 16.464 -9.244 3.757 1.00 10.00 H new ATOM 0 HD2 HIS A 13 13.694 -10.708 6.094 1.00 10.00 H new ATOM 0 HE1 HIS A 13 15.943 -13.960 4.498 1.00 10.00 H new ATOM 0 HE2 HIS A 13 13.886 -13.323 5.913 1.00 10.00 H new ATOM 199 N LYS A 14 18.767 -8.112 4.973 1.00 10.00 N ATOM 200 CA LYS A 14 20.227 -8.176 4.863 1.00 10.00 C ATOM 201 C LYS A 14 20.908 -8.111 6.224 1.00 10.00 C ATOM 202 O LYS A 14 21.416 -9.135 6.660 1.00 10.00 O ATOM 203 CB LYS A 14 20.723 -7.070 3.933 1.00 10.00 C ATOM 204 CG LYS A 14 21.988 -7.532 3.225 1.00 10.00 C ATOM 205 CD LYS A 14 22.392 -6.495 2.170 1.00 10.00 C ATOM 206 CE LYS A 14 22.057 -7.006 0.762 1.00 10.00 C ATOM 207 NZ LYS A 14 23.270 -7.037 -0.088 1.00 10.00 N ATOM 0 H LYS A 14 18.351 -7.346 4.443 1.00 10.00 H new ATOM 0 HA LYS A 14 20.495 -9.142 4.434 1.00 10.00 H new ATOM 0 HB2 LYS A 14 19.954 -6.823 3.201 1.00 10.00 H new ATOM 0 HB3 LYS A 14 20.923 -6.163 4.503 1.00 10.00 H new ATOM 0 HG2 LYS A 14 22.794 -7.665 3.947 1.00 10.00 H new ATOM 0 HG3 LYS A 14 21.820 -8.500 2.753 1.00 10.00 H new ATOM 0 HD2 LYS A 14 21.872 -5.556 2.356 1.00 10.00 H new ATOM 0 HD3 LYS A 14 23.460 -6.288 2.244 1.00 10.00 H new ATOM 0 HE2 LYS A 14 21.626 -8.005 0.826 1.00 10.00 H new ATOM 0 HE3 LYS A 14 21.304 -6.363 0.306 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 23.021 -7.386 -1.036 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 23.665 -6.078 -0.165 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 23.977 -7.669 0.339 1.00 10.00 H new ATOM 221 N GLU A 15 20.861 -6.962 6.899 1.00 10.00 N ATOM 222 CA GLU A 15 21.387 -6.812 8.269 1.00 10.00 C ATOM 223 C GLU A 15 20.705 -7.764 9.280 1.00 10.00 C ATOM 224 O GLU A 15 21.209 -8.065 10.355 1.00 10.00 O ATOM 225 CB GLU A 15 21.196 -5.363 8.735 1.00 10.00 C ATOM 226 CG GLU A 15 22.193 -5.007 9.850 1.00 10.00 C ATOM 227 CD GLU A 15 21.607 -3.970 10.821 1.00 10.00 C ATOM 228 OE1 GLU A 15 21.019 -2.988 10.312 1.00 10.00 O ATOM 229 OE2 GLU A 15 21.755 -4.151 12.052 1.00 10.00 O ATOM 0 H GLU A 15 20.459 -6.106 6.518 1.00 10.00 H new ATOM 0 HA GLU A 15 22.445 -7.073 8.236 1.00 10.00 H new ATOM 0 HB2 GLU A 15 21.331 -4.685 7.892 1.00 10.00 H new ATOM 0 HB3 GLU A 15 20.177 -5.225 9.096 1.00 10.00 H new ATOM 0 HG2 GLU A 15 22.463 -5.909 10.399 1.00 10.00 H new ATOM 0 HG3 GLU A 15 23.110 -4.616 9.408 1.00 10.00 H new ATOM 236 N CYS A 16 19.551 -8.313 8.919 1.00 10.00 N ATOM 237 CA CYS A 16 18.843 -9.274 9.729 1.00 10.00 C ATOM 238 C CYS A 16 19.479 -10.649 9.606 1.00 10.00 C ATOM 239 O CYS A 16 20.003 -11.193 10.566 1.00 10.00 O ATOM 240 CB CYS A 16 17.376 -9.356 9.342 1.00 10.00 C ATOM 241 SG CYS A 16 16.445 -10.390 10.495 1.00 10.00 S ATOM 0 H CYS A 16 19.081 -8.094 8.041 1.00 10.00 H new ATOM 0 HA CYS A 16 18.908 -8.937 10.764 1.00 10.00 H new ATOM 0 HB2 CYS A 16 16.947 -8.354 9.322 1.00 10.00 H new ATOM 0 HB3 CYS A 16 17.286 -9.761 8.334 1.00 10.00 H new ATOM 246 N SER A 17 19.385 -11.272 8.427 1.00 10.00 N ATOM 247 CA SER A 17 20.001 -12.567 8.128 1.00 10.00 C ATOM 248 C SER A 17 21.502 -12.544 8.413 1.00 10.00 C ATOM 249 O SER A 17 22.057 -13.609 8.664 1.00 10.00 O ATOM 250 CB SER A 17 19.832 -12.935 6.648 1.00 10.00 C ATOM 251 OG SER A 17 19.328 -14.242 6.439 1.00 10.00 O ATOM 0 H SER A 17 18.868 -10.882 7.639 1.00 10.00 H new ATOM 0 HA SER A 17 19.501 -13.297 8.764 1.00 10.00 H new ATOM 0 HB2 SER A 17 19.159 -12.217 6.179 1.00 10.00 H new ATOM 0 HB3 SER A 17 20.796 -12.843 6.148 1.00 10.00 H new ATOM 0 HG SER A 17 19.243 -14.410 5.477 1.00 10.00 H new ATOM 257 N ASP A 18 22.136 -11.361 8.405 1.00 10.00 N ATOM 258 CA ASP A 18 23.520 -11.140 8.855 1.00 10.00 C ATOM 259 C ASP A 18 23.753 -11.692 10.261 1.00 10.00 C ATOM 260 O ASP A 18 24.785 -12.313 10.518 1.00 10.00 O ATOM 261 CB ASP A 18 23.864 -9.642 8.848 1.00 10.00 C ATOM 262 CG ASP A 18 25.054 -9.299 9.768 1.00 10.00 C ATOM 263 OD1 ASP A 18 26.195 -9.588 9.347 1.00 10.00 O ATOM 264 OD2 ASP A 18 24.807 -8.779 10.879 1.00 10.00 O ATOM 0 H ASP A 18 21.687 -10.506 8.076 1.00 10.00 H new ATOM 0 HA ASP A 18 24.166 -11.671 8.156 1.00 10.00 H new ATOM 0 HB2 ASP A 18 24.097 -9.332 7.829 1.00 10.00 H new ATOM 0 HB3 ASP A 18 22.990 -9.071 9.163 1.00 10.00 H new ATOM 269 N LYS A 19 22.745 -11.594 11.142 1.00 10.00 N ATOM 270 CA LYS A 19 22.803 -12.190 12.469 1.00 10.00 C ATOM 271 C LYS A 19 22.997 -13.706 12.445 1.00 10.00 C ATOM 272 O LYS A 19 23.238 -14.309 13.493 1.00 10.00 O ATOM 273 CB LYS A 19 21.557 -11.770 13.273 1.00 10.00 C ATOM 274 CG LYS A 19 21.902 -10.703 14.314 1.00 10.00 C ATOM 275 CD LYS A 19 21.709 -11.258 15.725 1.00 10.00 C ATOM 276 CE LYS A 19 22.726 -10.630 16.672 1.00 10.00 C ATOM 277 NZ LYS A 19 22.493 -11.100 18.056 1.00 10.00 N ATOM 0 H LYS A 19 21.874 -11.100 10.948 1.00 10.00 H new ATOM 0 HA LYS A 19 23.693 -11.808 12.969 1.00 10.00 H new ATOM 0 HB2 LYS A 19 20.796 -11.386 12.594 1.00 10.00 H new ATOM 0 HB3 LYS A 19 21.131 -12.642 13.770 1.00 10.00 H new ATOM 0 HG2 LYS A 19 22.934 -10.376 14.182 1.00 10.00 H new ATOM 0 HG3 LYS A 19 21.269 -9.827 14.171 1.00 10.00 H new ATOM 0 HD2 LYS A 19 20.697 -11.049 16.073 1.00 10.00 H new ATOM 0 HD3 LYS A 19 21.826 -12.342 15.718 1.00 10.00 H new ATOM 0 HE2 LYS A 19 23.736 -10.890 16.357 1.00 10.00 H new ATOM 0 HE3 LYS A 19 22.649 -9.543 16.631 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 23.192 -10.666 18.692 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 21.535 -10.830 18.358 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 22.588 -12.135 18.092 1.00 10.00 H new ATOM 291 N GLY A 20 22.838 -14.306 11.264 1.00 10.00 N ATOM 292 CA GLY A 20 22.966 -15.730 11.008 1.00 10.00 C ATOM 293 C GLY A 20 21.681 -16.462 11.383 1.00 10.00 C ATOM 294 O GLY A 20 21.687 -17.669 11.606 1.00 10.00 O ATOM 0 H GLY A 20 22.605 -13.780 10.422 1.00 10.00 H new ATOM 0 HA2 GLY A 20 23.191 -15.897 9.955 1.00 10.00 H new ATOM 0 HA3 GLY A 20 23.801 -16.134 11.580 1.00 10.00 H new ATOM 298 N ASN A 21 20.572 -15.724 11.498 1.00 10.00 N ATOM 299 CA ASN A 21 19.272 -16.297 11.785 1.00 10.00 C ATOM 300 C ASN A 21 18.644 -16.943 10.545 1.00 10.00 C ATOM 301 O ASN A 21 19.138 -16.852 9.421 1.00 10.00 O ATOM 302 CB ASN A 21 18.367 -15.219 12.392 1.00 10.00 C ATOM 303 CG ASN A 21 18.257 -15.360 13.895 1.00 10.00 C ATOM 304 OD1 ASN A 21 18.028 -16.421 14.443 1.00 10.00 O ATOM 305 ND2 ASN A 21 18.330 -14.262 14.600 1.00 10.00 N ATOM 0 H ASN A 21 20.561 -14.710 11.393 1.00 10.00 H new ATOM 0 HA ASN A 21 19.395 -17.101 12.511 1.00 10.00 H new ATOM 0 HB2 ASN A 21 18.761 -14.233 12.147 1.00 10.00 H new ATOM 0 HB3 ASN A 21 17.374 -15.285 11.947 1.00 10.00 H new ATOM 0 HD21 ASN A 21 18.195 -14.295 15.610 1.00 10.00 H new ATOM 0 HD22 ASN A 21 18.522 -13.372 14.140 1.00 10.00 H new ATOM 312 N GLY A 22 17.468 -17.534 10.745 1.00 10.00 N ATOM 313 CA GLY A 22 16.689 -18.072 9.638 1.00 10.00 C ATOM 314 C GLY A 22 15.973 -16.982 8.862 1.00 10.00 C ATOM 315 O GLY A 22 15.525 -15.992 9.439 1.00 10.00 O ATOM 0 H GLY A 22 17.037 -17.651 11.662 1.00 10.00 H new ATOM 0 HA2 GLY A 22 17.347 -18.623 8.966 1.00 10.00 H new ATOM 0 HA3 GLY A 22 15.958 -18.783 10.022 1.00 10.00 H new ATOM 319 N PHE A 23 15.778 -17.226 7.564 1.00 10.00 N ATOM 320 CA PHE A 23 15.104 -16.318 6.642 1.00 10.00 C ATOM 321 C PHE A 23 13.734 -15.940 7.157 1.00 10.00 C ATOM 322 O PHE A 23 13.487 -14.755 7.314 1.00 10.00 O ATOM 323 CB PHE A 23 14.955 -16.996 5.276 1.00 10.00 C ATOM 324 CG PHE A 23 14.651 -16.053 4.130 1.00 10.00 C ATOM 325 CD1 PHE A 23 13.476 -15.268 4.109 1.00 10.00 C ATOM 326 CD2 PHE A 23 15.579 -15.952 3.077 1.00 10.00 C ATOM 327 CE1 PHE A 23 13.255 -14.378 3.044 1.00 10.00 C ATOM 328 CE2 PHE A 23 15.348 -15.058 2.016 1.00 10.00 C ATOM 329 CZ PHE A 23 14.189 -14.268 2.008 1.00 10.00 C ATOM 0 H PHE A 23 16.095 -18.086 7.116 1.00 10.00 H new ATOM 0 HA PHE A 23 15.705 -15.413 6.552 1.00 10.00 H new ATOM 0 HB2 PHE A 23 15.876 -17.535 5.051 1.00 10.00 H new ATOM 0 HB3 PHE A 23 14.159 -17.738 5.339 1.00 10.00 H new ATOM 0 HD1 PHE A 23 12.752 -15.352 4.906 1.00 10.00 H new ATOM 0 HD2 PHE A 23 16.470 -16.562 3.084 1.00 10.00 H new ATOM 0 HE1 PHE A 23 12.359 -13.775 3.025 1.00 10.00 H new ATOM 0 HE2 PHE A 23 16.062 -14.980 1.209 1.00 10.00 H new ATOM 0 HZ PHE A 23 14.017 -13.573 1.200 1.00 10.00 H new ATOM 339 N THR A 24 12.874 -16.934 7.396 1.00 10.00 N ATOM 340 CA THR A 24 11.503 -16.760 7.879 1.00 10.00 C ATOM 341 C THR A 24 11.462 -15.875 9.105 1.00 10.00 C ATOM 342 O THR A 24 10.788 -14.857 9.100 1.00 10.00 O ATOM 343 CB THR A 24 10.861 -18.123 8.182 1.00 10.00 C ATOM 344 OG1 THR A 24 10.115 -18.474 7.057 1.00 10.00 O ATOM 345 CG2 THR A 24 9.932 -18.151 9.402 1.00 10.00 C ATOM 0 H THR A 24 13.122 -17.913 7.254 1.00 10.00 H new ATOM 0 HA THR A 24 10.931 -16.271 7.091 1.00 10.00 H new ATOM 0 HB THR A 24 11.671 -18.814 8.415 1.00 10.00 H new ATOM 0 HG1 THR A 24 9.687 -19.343 7.206 1.00 10.00 H new ATOM 0 HG21 THR A 24 9.530 -19.156 9.530 1.00 10.00 H new ATOM 0 HG22 THR A 24 10.493 -17.868 10.293 1.00 10.00 H new ATOM 0 HG23 THR A 24 9.112 -17.449 9.251 1.00 10.00 H new ATOM 353 N PHE A 25 12.176 -16.267 10.159 1.00 10.00 N ATOM 354 CA PHE A 25 12.259 -15.484 11.379 1.00 10.00 C ATOM 355 C PHE A 25 12.699 -14.067 11.073 1.00 10.00 C ATOM 356 O PHE A 25 12.057 -13.129 11.520 1.00 10.00 O ATOM 357 CB PHE A 25 13.271 -16.151 12.298 1.00 10.00 C ATOM 358 CG PHE A 25 13.669 -15.292 13.480 1.00 10.00 C ATOM 359 CD1 PHE A 25 12.816 -15.190 14.591 1.00 10.00 C ATOM 360 CD2 PHE A 25 14.861 -14.548 13.434 1.00 10.00 C ATOM 361 CE1 PHE A 25 13.189 -14.394 15.691 1.00 10.00 C ATOM 362 CE2 PHE A 25 15.217 -13.733 14.522 1.00 10.00 C ATOM 363 CZ PHE A 25 14.399 -13.681 15.659 1.00 10.00 C ATOM 0 H PHE A 25 12.710 -17.135 10.186 1.00 10.00 H new ATOM 0 HA PHE A 25 11.280 -15.438 11.856 1.00 10.00 H new ATOM 0 HB2 PHE A 25 12.855 -17.089 12.664 1.00 10.00 H new ATOM 0 HB3 PHE A 25 14.163 -16.401 11.723 1.00 10.00 H new ATOM 0 HD1 PHE A 25 11.876 -15.721 14.602 1.00 10.00 H new ATOM 0 HD2 PHE A 25 15.501 -14.603 12.566 1.00 10.00 H new ATOM 0 HE1 PHE A 25 12.547 -14.332 16.557 1.00 10.00 H new ATOM 0 HE2 PHE A 25 16.122 -13.146 14.482 1.00 10.00 H new ATOM 0 HZ PHE A 25 14.700 -13.091 16.512 1.00 10.00 H new ATOM 373 N CYS A 26 13.750 -13.921 10.269 1.00 10.00 N ATOM 374 CA CYS A 26 14.205 -12.633 9.824 1.00 10.00 C ATOM 375 C CYS A 26 13.139 -11.874 9.071 1.00 10.00 C ATOM 376 O CYS A 26 13.067 -10.678 9.224 1.00 10.00 O ATOM 377 CB CYS A 26 15.451 -12.780 8.955 1.00 10.00 C ATOM 378 SG CYS A 26 16.874 -12.320 9.946 1.00 10.00 S ATOM 0 H CYS A 26 14.302 -14.702 9.915 1.00 10.00 H new ATOM 0 HA CYS A 26 14.448 -12.056 10.716 1.00 10.00 H new ATOM 0 HB2 CYS A 26 15.549 -13.806 8.600 1.00 10.00 H new ATOM 0 HB3 CYS A 26 15.378 -12.143 8.073 1.00 10.00 H new ATOM 383 N GLU A 27 12.320 -12.553 8.284 1.00 10.00 N ATOM 384 CA GLU A 27 11.194 -12.005 7.553 1.00 10.00 C ATOM 385 C GLU A 27 10.118 -11.533 8.500 1.00 10.00 C ATOM 386 O GLU A 27 9.996 -10.332 8.643 1.00 10.00 O ATOM 387 CB GLU A 27 10.605 -13.049 6.593 1.00 10.00 C ATOM 388 CG GLU A 27 10.843 -12.640 5.154 1.00 10.00 C ATOM 389 CD GLU A 27 9.703 -13.067 4.193 1.00 10.00 C ATOM 390 OE1 GLU A 27 8.561 -13.336 4.637 1.00 10.00 O ATOM 391 OE2 GLU A 27 10.035 -13.191 2.995 1.00 10.00 O ATOM 0 H GLU A 27 12.431 -13.555 8.131 1.00 10.00 H new ATOM 0 HA GLU A 27 11.559 -11.156 6.975 1.00 10.00 H new ATOM 0 HB2 GLU A 27 11.060 -14.022 6.781 1.00 10.00 H new ATOM 0 HB3 GLU A 27 9.536 -13.156 6.775 1.00 10.00 H new ATOM 0 HG2 GLU A 27 10.961 -11.557 5.107 1.00 10.00 H new ATOM 0 HG3 GLU A 27 11.780 -13.078 4.810 1.00 10.00 H new ATOM 398 N MET A 28 9.426 -12.431 9.211 1.00 10.00 N ATOM 399 CA MET A 28 8.383 -12.088 10.184 1.00 10.00 C ATOM 400 C MET A 28 8.825 -10.987 11.152 1.00 10.00 C ATOM 401 O MET A 28 8.006 -10.234 11.680 1.00 10.00 O ATOM 402 CB MET A 28 8.048 -13.334 11.012 1.00 10.00 C ATOM 403 CG MET A 28 6.943 -14.162 10.378 1.00 10.00 C ATOM 404 SD MET A 28 6.619 -15.676 11.320 1.00 10.00 S ATOM 405 CE MET A 28 4.817 -15.735 11.177 1.00 10.00 C ATOM 0 H MET A 28 9.579 -13.436 9.124 1.00 10.00 H new ATOM 0 HA MET A 28 7.521 -11.727 9.623 1.00 10.00 H new ATOM 0 HB2 MET A 28 8.942 -13.947 11.121 1.00 10.00 H new ATOM 0 HB3 MET A 28 7.744 -13.032 12.014 1.00 10.00 H new ATOM 0 HG2 MET A 28 6.031 -13.568 10.318 1.00 10.00 H new ATOM 0 HG3 MET A 28 7.222 -14.421 9.357 1.00 10.00 H new ATOM 0 HE1 MET A 28 4.439 -16.611 11.703 1.00 10.00 H new ATOM 0 HE2 MET A 28 4.387 -14.835 11.616 1.00 10.00 H new ATOM 0 HE3 MET A 28 4.537 -15.795 10.125 1.00 10.00 H new ATOM 415 N LYS A 29 10.133 -10.924 11.424 1.00 10.00 N ATOM 416 CA LYS A 29 10.737 -9.874 12.217 1.00 10.00 C ATOM 417 C LYS A 29 10.917 -8.597 11.433 1.00 10.00 C ATOM 418 O LYS A 29 10.278 -7.645 11.832 1.00 10.00 O ATOM 419 CB LYS A 29 12.059 -10.326 12.813 1.00 10.00 C ATOM 420 CG LYS A 29 12.301 -9.573 14.122 1.00 10.00 C ATOM 421 CD LYS A 29 11.978 -10.491 15.317 1.00 10.00 C ATOM 422 CE LYS A 29 11.150 -9.762 16.371 1.00 10.00 C ATOM 423 NZ LYS A 29 11.987 -8.806 17.135 1.00 10.00 N ATOM 0 H LYS A 29 10.803 -11.617 11.089 1.00 10.00 H new ATOM 0 HA LYS A 29 10.046 -9.661 13.032 1.00 10.00 H new ATOM 0 HB2 LYS A 29 12.042 -11.401 12.995 1.00 10.00 H new ATOM 0 HB3 LYS A 29 12.872 -10.134 12.113 1.00 10.00 H new ATOM 0 HG2 LYS A 29 13.338 -9.242 14.176 1.00 10.00 H new ATOM 0 HG3 LYS A 29 11.678 -8.679 14.159 1.00 10.00 H new ATOM 0 HD2 LYS A 29 11.434 -11.368 14.967 1.00 10.00 H new ATOM 0 HD3 LYS A 29 12.905 -10.849 15.764 1.00 10.00 H new ATOM 0 HE2 LYS A 29 10.330 -9.229 15.890 1.00 10.00 H new ATOM 0 HE3 LYS A 29 10.704 -10.486 17.053 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 11.401 -8.323 17.846 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 12.755 -9.321 17.611 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 12.393 -8.103 16.485 1.00 10.00 H new ATOM 437 N CYS A 30 11.742 -8.574 10.386 1.00 10.00 N ATOM 438 CA CYS A 30 11.929 -7.445 9.472 1.00 10.00 C ATOM 439 C CYS A 30 10.596 -6.843 8.993 1.00 10.00 C ATOM 440 O CYS A 30 10.510 -5.651 8.715 1.00 10.00 O ATOM 441 CB CYS A 30 12.707 -7.912 8.233 1.00 10.00 C ATOM 442 SG CYS A 30 14.457 -8.245 8.471 1.00 10.00 S ATOM 0 H CYS A 30 12.323 -9.375 10.141 1.00 10.00 H new ATOM 0 HA CYS A 30 12.474 -6.680 10.025 1.00 10.00 H new ATOM 0 HB2 CYS A 30 12.235 -8.818 7.854 1.00 10.00 H new ATOM 0 HB3 CYS A 30 12.606 -7.152 7.459 1.00 10.00 H new ATOM 0 HG CYS A 30 15.072 -7.140 8.773 1.00 10.00 H new ATOM 447 N ASP A 31 9.558 -7.676 8.920 1.00 10.00 N ATOM 448 CA ASP A 31 8.189 -7.287 8.601 1.00 10.00 C ATOM 449 C ASP A 31 7.653 -6.307 9.636 1.00 10.00 C ATOM 450 O ASP A 31 7.349 -5.148 9.365 1.00 10.00 O ATOM 451 CB ASP A 31 7.269 -8.534 8.555 1.00 10.00 C ATOM 452 CG ASP A 31 6.064 -8.365 7.623 1.00 10.00 C ATOM 453 OD1 ASP A 31 6.036 -7.403 6.821 1.00 10.00 O ATOM 454 OD2 ASP A 31 5.215 -9.280 7.664 1.00 10.00 O ATOM 0 H ASP A 31 9.654 -8.677 9.088 1.00 10.00 H new ATOM 0 HA ASP A 31 8.197 -6.806 7.623 1.00 10.00 H new ATOM 0 HB2 ASP A 31 7.853 -9.395 8.230 1.00 10.00 H new ATOM 0 HB3 ASP A 31 6.913 -8.751 9.562 1.00 10.00 H new ATOM 459 N THR A 32 7.577 -6.785 10.874 1.00 10.00 N ATOM 460 CA THR A 32 7.127 -5.952 11.982 1.00 10.00 C ATOM 461 C THR A 32 8.160 -4.884 12.339 1.00 10.00 C ATOM 462 O THR A 32 7.777 -3.870 12.911 1.00 10.00 O ATOM 463 CB THR A 32 6.768 -6.847 13.174 1.00 10.00 C ATOM 464 OG1 THR A 32 5.423 -7.249 13.022 1.00 10.00 O ATOM 465 CG2 THR A 32 6.842 -6.180 14.547 1.00 10.00 C ATOM 0 H THR A 32 7.820 -7.741 11.134 1.00 10.00 H new ATOM 0 HA THR A 32 6.231 -5.407 11.683 1.00 10.00 H new ATOM 0 HB THR A 32 7.502 -7.653 13.159 1.00 10.00 H new ATOM 0 HG1 THR A 32 5.167 -7.825 13.772 1.00 10.00 H new ATOM 0 HG21 THR A 32 6.569 -6.901 15.317 1.00 10.00 H new ATOM 0 HG22 THR A 32 7.857 -5.826 14.725 1.00 10.00 H new ATOM 0 HG23 THR A 32 6.153 -5.336 14.579 1.00 10.00 H new ATOM 473 N ASP A 33 9.444 -5.114 12.039 1.00 10.00 N ATOM 474 CA ASP A 33 10.553 -4.200 12.290 1.00 10.00 C ATOM 475 C ASP A 33 10.250 -2.841 11.657 1.00 10.00 C ATOM 476 O ASP A 33 9.904 -1.874 12.339 1.00 10.00 O ATOM 477 CB ASP A 33 11.866 -4.769 11.729 1.00 10.00 C ATOM 478 CG ASP A 33 12.986 -3.739 11.840 1.00 10.00 C ATOM 479 OD1 ASP A 33 13.344 -3.432 12.998 1.00 10.00 O ATOM 480 OD2 ASP A 33 13.422 -3.252 10.774 1.00 10.00 O ATOM 0 H ASP A 33 9.746 -5.981 11.596 1.00 10.00 H new ATOM 0 HA ASP A 33 10.671 -4.078 13.367 1.00 10.00 H new ATOM 0 HB2 ASP A 33 12.140 -5.673 12.274 1.00 10.00 H new ATOM 0 HB3 ASP A 33 11.729 -5.055 10.686 1.00 10.00 H new ATOM 485 N CYS A 34 10.341 -2.793 10.328 1.00 10.00 N ATOM 486 CA CYS A 34 10.064 -1.584 9.588 1.00 10.00 C ATOM 487 C CYS A 34 8.584 -1.570 9.248 1.00 10.00 C ATOM 488 O CYS A 34 8.181 -2.142 8.247 1.00 10.00 O ATOM 489 CB CYS A 34 10.948 -1.503 8.339 1.00 10.00 C ATOM 490 SG CYS A 34 11.568 0.167 8.013 1.00 10.00 S ATOM 0 H CYS A 34 10.607 -3.589 9.748 1.00 10.00 H new ATOM 0 HA CYS A 34 10.298 -0.703 10.186 1.00 10.00 H new ATOM 0 HB2 CYS A 34 11.793 -2.181 8.455 1.00 10.00 H new ATOM 0 HB3 CYS A 34 10.379 -1.848 7.476 1.00 10.00 H new