USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 221 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 3 LYS NZ :NH3+ -134:sc= 1.24 (180deg=0.598) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -108:sc= 0 (180deg=-0.104) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -2.79 K(o=-2.8,f=-14!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -4.81! C(o=-4.8!,f=-7.7!) USER MOD Single : A 27 MET CE :methyl 161:sc= -2.1 (180deg=-2.89) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -9.414 0.437 -5.585 1.00 0.00 N ATOM 11 CA CYS A 2 -8.120 0.317 -4.838 1.00 0.00 C ATOM 12 C CYS A 2 -7.060 1.207 -5.496 1.00 0.00 C ATOM 13 O CYS A 2 -7.197 1.599 -6.640 1.00 0.00 O ATOM 14 CB CYS A 2 -7.727 -1.157 -4.945 1.00 0.00 C ATOM 15 SG CYS A 2 -7.410 -1.565 -6.682 1.00 0.00 S ATOM 0 HA CYS A 2 -8.209 0.633 -3.799 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.838 -1.353 -4.345 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.524 -1.788 -4.550 1.00 0.00 H new ATOM 20 N LYS A 3 -6.010 1.541 -4.791 1.00 0.00 N ATOM 21 CA LYS A 3 -4.963 2.418 -5.403 1.00 0.00 C ATOM 22 C LYS A 3 -3.640 1.672 -5.553 1.00 0.00 C ATOM 23 O LYS A 3 -3.497 0.544 -5.124 1.00 0.00 O ATOM 24 CB LYS A 3 -4.812 3.612 -4.458 1.00 0.00 C ATOM 25 CG LYS A 3 -6.200 4.112 -4.044 1.00 0.00 C ATOM 26 CD LYS A 3 -6.115 5.567 -3.574 1.00 0.00 C ATOM 27 CE LYS A 3 -7.531 6.150 -3.495 1.00 0.00 C ATOM 28 NZ LYS A 3 -8.084 5.676 -2.193 1.00 0.00 N ATOM 0 H LYS A 3 -5.832 1.250 -3.830 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.250 2.736 -6.405 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.240 3.322 -3.577 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.257 4.411 -4.950 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.890 4.033 -4.884 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.598 3.486 -3.245 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.631 5.620 -2.599 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.506 6.151 -4.264 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.510 7.239 -3.540 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.143 5.808 -4.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -9.050 5.318 -2.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.484 4.913 -1.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.104 6.465 -1.516 1.00 0.00 H new ATOM 42 N LEU A 4 -2.685 2.294 -6.185 1.00 0.00 N ATOM 43 CA LEU A 4 -1.363 1.643 -6.405 1.00 0.00 C ATOM 44 C LEU A 4 -0.409 1.950 -5.234 1.00 0.00 C ATOM 45 O LEU A 4 -0.829 2.231 -4.128 1.00 0.00 O ATOM 46 CB LEU A 4 -0.857 2.265 -7.722 1.00 0.00 C ATOM 47 CG LEU A 4 -1.405 1.500 -8.942 1.00 0.00 C ATOM 48 CD1 LEU A 4 -2.773 0.886 -8.633 1.00 0.00 C ATOM 49 CD2 LEU A 4 -1.558 2.479 -10.102 1.00 0.00 C ATOM 0 H LEU A 4 -2.765 3.238 -6.563 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.426 0.556 -6.461 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.163 3.310 -7.776 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.233 2.251 -7.739 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.711 0.699 -9.196 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.138 0.351 -9.510 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.680 0.192 -7.798 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.476 1.677 -8.371 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.945 1.952 -10.974 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.251 3.272 -9.820 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.587 2.913 -10.342 1.00 0.00 H new ATOM 61 N THR A 5 0.871 1.862 -5.474 1.00 0.00 N ATOM 62 CA THR A 5 1.880 2.110 -4.394 1.00 0.00 C ATOM 63 C THR A 5 1.858 3.574 -3.902 1.00 0.00 C ATOM 64 O THR A 5 1.455 3.851 -2.787 1.00 0.00 O ATOM 65 CB THR A 5 3.226 1.753 -5.048 1.00 0.00 C ATOM 66 OG1 THR A 5 3.267 0.353 -5.280 1.00 0.00 O ATOM 67 CG2 THR A 5 4.399 2.149 -4.144 1.00 0.00 C ATOM 0 H THR A 5 1.269 1.626 -6.383 1.00 0.00 H new ATOM 0 HA THR A 5 1.678 1.517 -3.502 1.00 0.00 H new ATOM 0 HB THR A 5 3.315 2.300 -5.987 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.121 0.116 -5.698 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.338 1.885 -4.630 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.373 3.224 -3.964 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.321 1.620 -3.194 1.00 0.00 H new ATOM 75 N PHE A 6 2.317 4.507 -4.701 1.00 0.00 N ATOM 76 CA PHE A 6 2.356 5.936 -4.256 1.00 0.00 C ATOM 77 C PHE A 6 0.971 6.599 -4.278 1.00 0.00 C ATOM 78 O PHE A 6 0.850 7.760 -4.624 1.00 0.00 O ATOM 79 CB PHE A 6 3.303 6.637 -5.237 1.00 0.00 C ATOM 80 CG PHE A 6 4.460 7.247 -4.480 1.00 0.00 C ATOM 81 CD1 PHE A 6 5.165 6.486 -3.532 1.00 0.00 C ATOM 82 CD2 PHE A 6 4.828 8.574 -4.712 1.00 0.00 C ATOM 83 CE1 PHE A 6 6.227 7.059 -2.822 1.00 0.00 C ATOM 84 CE2 PHE A 6 5.893 9.146 -4.003 1.00 0.00 C ATOM 85 CZ PHE A 6 6.591 8.389 -3.060 1.00 0.00 C ATOM 0 H PHE A 6 2.667 4.340 -5.644 1.00 0.00 H new ATOM 0 HA PHE A 6 2.693 6.007 -3.222 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.673 5.923 -5.973 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.766 7.411 -5.786 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.887 5.458 -3.351 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.290 9.162 -5.441 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.765 6.474 -2.091 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.174 10.173 -4.186 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.412 8.830 -2.514 1.00 0.00 H new ATOM 95 N TRP A 7 -0.065 5.902 -3.887 1.00 0.00 N ATOM 96 CA TRP A 7 -1.413 6.530 -3.858 1.00 0.00 C ATOM 97 C TRP A 7 -1.779 6.795 -2.400 1.00 0.00 C ATOM 98 O TRP A 7 -1.865 5.879 -1.604 1.00 0.00 O ATOM 99 CB TRP A 7 -2.357 5.514 -4.501 1.00 0.00 C ATOM 100 CG TRP A 7 -2.122 5.520 -5.978 1.00 0.00 C ATOM 101 CD1 TRP A 7 -0.905 5.445 -6.561 1.00 0.00 C ATOM 102 CD2 TRP A 7 -3.093 5.602 -7.059 1.00 0.00 C ATOM 103 NE1 TRP A 7 -1.060 5.488 -7.924 1.00 0.00 N ATOM 104 CE2 TRP A 7 -2.392 5.580 -8.290 1.00 0.00 C ATOM 105 CE3 TRP A 7 -4.490 5.693 -7.092 1.00 0.00 C ATOM 106 CZ2 TRP A 7 -3.057 5.647 -9.506 1.00 0.00 C ATOM 107 CZ3 TRP A 7 -5.170 5.763 -8.327 1.00 0.00 C ATOM 108 CH2 TRP A 7 -4.452 5.739 -9.526 1.00 0.00 C ATOM 0 H TRP A 7 -0.033 4.927 -3.588 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.464 7.478 -4.393 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.179 4.519 -4.093 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.394 5.768 -4.281 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.037 5.364 -6.039 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.286 5.456 -8.588 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.050 5.710 -6.168 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.500 5.628 -10.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.247 5.835 -8.346 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -4.975 5.792 -10.469 1.00 0.00 H new ATOM 119 N LYS A 8 -1.951 8.044 -2.043 1.00 0.00 N ATOM 120 CA LYS A 8 -2.275 8.405 -0.618 1.00 0.00 C ATOM 121 C LYS A 8 -3.249 7.399 0.013 1.00 0.00 C ATOM 122 O LYS A 8 -4.449 7.445 -0.206 1.00 0.00 O ATOM 123 CB LYS A 8 -2.910 9.803 -0.684 1.00 0.00 C ATOM 124 CG LYS A 8 -2.219 10.732 0.320 1.00 0.00 C ATOM 125 CD LYS A 8 -0.925 11.286 -0.294 1.00 0.00 C ATOM 126 CE LYS A 8 -0.506 12.570 0.439 1.00 0.00 C ATOM 127 NZ LYS A 8 -1.335 13.649 -0.170 1.00 0.00 N ATOM 0 H LYS A 8 -1.881 8.838 -2.679 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.380 8.389 0.004 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.818 10.208 -1.692 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.975 9.740 -0.462 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.885 11.552 0.590 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.994 10.189 1.238 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.132 10.542 -0.224 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.075 11.494 -1.353 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.688 12.490 1.511 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.558 12.769 0.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.735 14.252 -0.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.086 13.224 -0.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.763 14.225 0.583 1.00 0.00 H new ATOM 141 N CYS A 9 -2.733 6.493 0.793 1.00 0.00 N ATOM 142 CA CYS A 9 -3.612 5.475 1.445 1.00 0.00 C ATOM 143 C CYS A 9 -3.586 5.626 2.967 1.00 0.00 C ATOM 144 O CYS A 9 -2.866 6.443 3.511 1.00 0.00 O ATOM 145 CB CYS A 9 -3.037 4.109 1.032 1.00 0.00 C ATOM 146 SG CYS A 9 -1.258 4.016 1.419 1.00 0.00 S ATOM 0 H CYS A 9 -1.740 6.410 1.010 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.651 5.590 1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.570 3.312 1.552 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.191 3.952 -0.036 1.00 0.00 H new ATOM 151 N LYS A 10 -4.351 4.823 3.661 1.00 0.00 N ATOM 152 CA LYS A 10 -4.353 4.881 5.156 1.00 0.00 C ATOM 153 C LYS A 10 -3.923 3.516 5.714 1.00 0.00 C ATOM 154 O LYS A 10 -3.201 3.432 6.686 1.00 0.00 O ATOM 155 CB LYS A 10 -5.786 5.240 5.568 1.00 0.00 C ATOM 156 CG LYS A 10 -6.788 4.195 5.051 1.00 0.00 C ATOM 157 CD LYS A 10 -8.215 4.639 5.395 1.00 0.00 C ATOM 158 CE LYS A 10 -8.453 4.484 6.901 1.00 0.00 C ATOM 159 NZ LYS A 10 -9.900 4.135 7.042 1.00 0.00 N ATOM 0 H LYS A 10 -4.977 4.127 3.256 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.656 5.621 5.548 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.850 5.304 6.654 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.045 6.223 5.175 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.683 4.077 3.973 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.580 3.224 5.499 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.365 5.677 5.098 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.937 4.041 4.839 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.818 3.704 7.320 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.218 5.406 7.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.132 4.014 8.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.482 4.899 6.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.095 3.249 6.533 1.00 0.00 H new ATOM 173 N ASN A 11 -4.336 2.444 5.081 1.00 0.00 N ATOM 174 CA ASN A 11 -3.930 1.083 5.545 1.00 0.00 C ATOM 175 C ASN A 11 -3.170 0.383 4.414 1.00 0.00 C ATOM 176 O ASN A 11 -3.358 0.693 3.254 1.00 0.00 O ATOM 177 CB ASN A 11 -5.236 0.346 5.883 1.00 0.00 C ATOM 178 CG ASN A 11 -6.166 0.335 4.670 1.00 0.00 C ATOM 179 OD1 ASN A 11 -6.666 1.363 4.267 1.00 0.00 O ATOM 180 ND2 ASN A 11 -6.432 -0.789 4.077 1.00 0.00 N ATOM 0 H ASN A 11 -4.940 2.455 4.259 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.274 1.110 6.415 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.016 -0.676 6.191 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.729 0.833 6.724 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.061 -0.806 3.274 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.012 -1.655 4.414 1.00 0.00 H new ATOM 187 N LYS A 12 -2.301 -0.535 4.737 1.00 0.00 N ATOM 188 CA LYS A 12 -1.513 -1.226 3.669 1.00 0.00 C ATOM 189 C LYS A 12 -2.425 -2.050 2.747 1.00 0.00 C ATOM 190 O LYS A 12 -2.096 -2.287 1.606 1.00 0.00 O ATOM 191 CB LYS A 12 -0.510 -2.120 4.414 1.00 0.00 C ATOM 192 CG LYS A 12 -1.228 -3.268 5.131 1.00 0.00 C ATOM 193 CD LYS A 12 -0.206 -4.349 5.522 1.00 0.00 C ATOM 194 CE LYS A 12 0.859 -3.757 6.460 1.00 0.00 C ATOM 195 NZ LYS A 12 1.925 -4.799 6.561 1.00 0.00 N ATOM 0 H LYS A 12 -2.101 -0.838 5.690 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.006 -0.513 3.019 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.217 -2.524 3.709 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.046 -1.525 5.138 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.736 -2.894 6.020 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.993 -3.694 4.482 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.713 -5.179 6.014 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.270 -4.751 4.627 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.258 -2.824 6.061 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.437 -3.531 7.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.684 -4.460 7.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.520 -5.674 6.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.315 -4.989 5.616 1.00 0.00 H new ATOM 209 N LYS A 13 -3.569 -2.486 3.220 1.00 0.00 N ATOM 210 CA LYS A 13 -4.478 -3.281 2.339 1.00 0.00 C ATOM 211 C LYS A 13 -5.421 -2.358 1.540 1.00 0.00 C ATOM 212 O LYS A 13 -6.400 -2.807 0.976 1.00 0.00 O ATOM 213 CB LYS A 13 -5.279 -4.174 3.289 1.00 0.00 C ATOM 214 CG LYS A 13 -4.394 -5.312 3.810 1.00 0.00 C ATOM 215 CD LYS A 13 -4.774 -6.621 3.112 1.00 0.00 C ATOM 216 CE LYS A 13 -3.627 -7.633 3.250 1.00 0.00 C ATOM 217 NZ LYS A 13 -3.815 -8.281 4.584 1.00 0.00 N ATOM 0 H LYS A 13 -3.909 -2.327 4.169 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.919 -3.861 1.605 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.656 -3.584 4.124 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.146 -4.584 2.771 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.344 -5.082 3.627 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.515 -5.415 4.888 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.685 -7.027 3.551 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.983 -6.435 2.059 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.658 -8.371 2.449 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.658 -7.137 3.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.063 -8.983 4.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.772 -7.558 5.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.741 -8.754 4.613 1.00 0.00 H new ATOM 231 N GLU A 14 -5.133 -1.077 1.474 1.00 0.00 N ATOM 232 CA GLU A 14 -6.010 -0.146 0.693 1.00 0.00 C ATOM 233 C GLU A 14 -5.509 -0.071 -0.760 1.00 0.00 C ATOM 234 O GLU A 14 -6.272 0.180 -1.678 1.00 0.00 O ATOM 235 CB GLU A 14 -5.913 1.208 1.434 1.00 0.00 C ATOM 236 CG GLU A 14 -5.731 2.395 0.464 1.00 0.00 C ATOM 237 CD GLU A 14 -7.088 2.919 -0.030 1.00 0.00 C ATOM 238 OE1 GLU A 14 -8.050 2.843 0.715 1.00 0.00 O ATOM 239 OE2 GLU A 14 -7.138 3.416 -1.142 1.00 0.00 O ATOM 0 H GLU A 14 -4.331 -0.638 1.926 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.049 -0.469 0.633 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.815 1.361 2.026 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.075 1.179 2.131 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.188 3.197 0.964 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.126 2.083 -0.388 1.00 0.00 H new ATOM 246 N CYS A 15 -4.239 -0.322 -0.991 1.00 0.00 N ATOM 247 CA CYS A 15 -3.727 -0.291 -2.402 1.00 0.00 C ATOM 248 C CYS A 15 -3.815 -1.704 -3.003 1.00 0.00 C ATOM 249 O CYS A 15 -3.528 -2.680 -2.343 1.00 0.00 O ATOM 250 CB CYS A 15 -2.264 0.210 -2.364 1.00 0.00 C ATOM 251 SG CYS A 15 -1.381 -0.407 -0.905 1.00 0.00 S ATOM 0 H CYS A 15 -3.545 -0.543 -0.277 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.322 0.377 -3.025 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.745 -0.113 -3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.253 1.300 -2.362 1.00 0.00 H new ATOM 256 N CYS A 16 -4.232 -1.819 -4.247 1.00 0.00 N ATOM 257 CA CYS A 16 -4.359 -3.174 -4.882 1.00 0.00 C ATOM 258 C CYS A 16 -3.044 -3.937 -4.758 1.00 0.00 C ATOM 259 O CYS A 16 -3.011 -5.038 -4.242 1.00 0.00 O ATOM 260 CB CYS A 16 -4.712 -2.921 -6.350 1.00 0.00 C ATOM 261 SG CYS A 16 -6.452 -3.341 -6.611 1.00 0.00 S ATOM 0 H CYS A 16 -4.489 -1.035 -4.847 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.124 -3.780 -4.396 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.533 -1.877 -6.607 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.077 -3.523 -7.000 1.00 0.00 H new ATOM 266 N GLY A 17 -1.957 -3.356 -5.192 1.00 0.00 N ATOM 267 CA GLY A 17 -0.650 -4.046 -5.054 1.00 0.00 C ATOM 268 C GLY A 17 -0.360 -4.164 -3.564 1.00 0.00 C ATOM 269 O GLY A 17 -0.041 -3.183 -2.925 1.00 0.00 O ATOM 0 H GLY A 17 -1.922 -2.437 -5.634 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.684 -5.031 -5.519 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.137 -3.484 -5.556 1.00 0.00 H new ATOM 273 N TRP A 18 -0.517 -5.341 -3.003 1.00 0.00 N ATOM 274 CA TRP A 18 -0.287 -5.525 -1.532 1.00 0.00 C ATOM 275 C TRP A 18 1.049 -4.909 -1.092 1.00 0.00 C ATOM 276 O TRP A 18 2.086 -5.550 -1.103 1.00 0.00 O ATOM 277 CB TRP A 18 -0.300 -7.040 -1.299 1.00 0.00 C ATOM 278 CG TRP A 18 -1.720 -7.529 -1.200 1.00 0.00 C ATOM 279 CD1 TRP A 18 -2.783 -6.789 -0.800 1.00 0.00 C ATOM 280 CD2 TRP A 18 -2.238 -8.857 -1.502 1.00 0.00 C ATOM 281 NE1 TRP A 18 -3.919 -7.578 -0.842 1.00 0.00 N ATOM 282 CE2 TRP A 18 -3.633 -8.862 -1.267 1.00 0.00 C ATOM 283 CE3 TRP A 18 -1.635 -10.051 -1.957 1.00 0.00 C ATOM 284 CZ2 TRP A 18 -4.403 -10.006 -1.471 1.00 0.00 C ATOM 285 CZ3 TRP A 18 -2.412 -11.205 -2.164 1.00 0.00 C ATOM 286 CH2 TRP A 18 -3.790 -11.181 -1.920 1.00 0.00 C ATOM 0 H TRP A 18 -0.796 -6.186 -3.502 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.055 -5.021 -0.944 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.213 -7.547 -2.116 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.242 -7.281 -0.384 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.749 -5.753 -0.498 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.852 -7.252 -0.590 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.572 -10.078 -2.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.466 -9.986 -1.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.943 -12.113 -2.513 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.381 -12.071 -2.079 1.00 0.00 H new ATOM 297 N ASN A 19 1.007 -3.662 -0.712 1.00 0.00 N ATOM 298 CA ASN A 19 2.231 -2.942 -0.261 1.00 0.00 C ATOM 299 C ASN A 19 2.024 -2.464 1.174 1.00 0.00 C ATOM 300 O ASN A 19 1.168 -2.965 1.879 1.00 0.00 O ATOM 301 CB ASN A 19 2.339 -1.750 -1.219 1.00 0.00 C ATOM 302 CG ASN A 19 3.746 -1.668 -1.809 1.00 0.00 C ATOM 303 OD1 ASN A 19 4.364 -2.670 -2.091 1.00 0.00 O ATOM 304 ND2 ASN A 19 4.276 -0.500 -2.018 1.00 0.00 N ATOM 0 H ASN A 19 0.156 -3.100 -0.695 1.00 0.00 H new ATOM 0 HA ASN A 19 3.130 -3.558 -0.274 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.607 -1.851 -2.020 1.00 0.00 H new ATOM 0 HB3 ASN A 19 2.105 -0.827 -0.689 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.211 -0.429 -2.419 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.757 0.345 -1.781 1.00 0.00 H new ATOM 311 N ALA A 20 2.773 -1.494 1.623 1.00 0.00 N ATOM 312 CA ALA A 20 2.575 -1.000 3.013 1.00 0.00 C ATOM 313 C ALA A 20 2.329 0.508 3.016 1.00 0.00 C ATOM 314 O ALA A 20 3.129 1.273 2.507 1.00 0.00 O ATOM 315 CB ALA A 20 3.875 -1.310 3.742 1.00 0.00 C ATOM 0 H ALA A 20 3.507 -1.026 1.092 1.00 0.00 H new ATOM 0 HA ALA A 20 1.713 -1.471 3.486 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.802 -0.973 4.776 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.055 -2.385 3.723 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.700 -0.795 3.250 1.00 0.00 H new ATOM 321 N CYS A 21 1.248 0.945 3.599 1.00 0.00 N ATOM 322 CA CYS A 21 0.978 2.410 3.661 1.00 0.00 C ATOM 323 C CYS A 21 1.841 2.986 4.783 1.00 0.00 C ATOM 324 O CYS A 21 1.573 2.778 5.951 1.00 0.00 O ATOM 325 CB CYS A 21 -0.515 2.533 3.975 1.00 0.00 C ATOM 326 SG CYS A 21 -1.128 4.150 3.434 1.00 0.00 S ATOM 0 H CYS A 21 0.541 0.353 4.035 1.00 0.00 H new ATOM 0 HA CYS A 21 1.213 2.948 2.742 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.068 1.739 3.473 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.682 2.411 5.045 1.00 0.00 H new ATOM 331 N ALA A 22 2.911 3.652 4.439 1.00 0.00 N ATOM 332 CA ALA A 22 3.830 4.182 5.495 1.00 0.00 C ATOM 333 C ALA A 22 4.066 5.689 5.359 1.00 0.00 C ATOM 334 O ALA A 22 3.718 6.459 6.233 1.00 0.00 O ATOM 335 CB ALA A 22 5.141 3.417 5.264 1.00 0.00 C ATOM 0 H ALA A 22 3.190 3.853 3.479 1.00 0.00 H new ATOM 0 HA ALA A 22 3.414 4.043 6.493 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.883 3.738 5.995 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.962 2.347 5.374 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.509 3.622 4.259 1.00 0.00 H new ATOM 341 N LEU A 23 4.670 6.114 4.283 1.00 0.00 N ATOM 342 CA LEU A 23 4.947 7.576 4.109 1.00 0.00 C ATOM 343 C LEU A 23 3.718 8.259 3.502 1.00 0.00 C ATOM 344 O LEU A 23 3.808 8.935 2.499 1.00 0.00 O ATOM 345 CB LEU A 23 6.155 7.690 3.146 1.00 0.00 C ATOM 346 CG LEU A 23 7.098 6.477 3.255 1.00 0.00 C ATOM 347 CD1 LEU A 23 8.306 6.692 2.345 1.00 0.00 C ATOM 348 CD2 LEU A 23 7.590 6.307 4.690 1.00 0.00 C ATOM 0 H LEU A 23 4.984 5.518 3.517 1.00 0.00 H new ATOM 0 HA LEU A 23 5.166 8.058 5.062 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.794 7.778 2.121 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.710 8.602 3.367 1.00 0.00 H new ATOM 0 HG LEU A 23 6.550 5.583 2.956 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.975 5.835 2.420 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.970 6.801 1.314 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.836 7.594 2.651 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.255 5.445 4.747 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.130 7.203 4.998 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.737 6.152 5.351 1.00 0.00 H new ATOM 360 N GLY A 24 2.565 8.070 4.094 1.00 0.00 N ATOM 361 CA GLY A 24 1.324 8.685 3.532 1.00 0.00 C ATOM 362 C GLY A 24 0.929 7.959 2.234 1.00 0.00 C ATOM 363 O GLY A 24 0.037 8.384 1.528 1.00 0.00 O ATOM 0 H GLY A 24 2.430 7.517 4.941 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.513 8.620 4.258 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.489 9.744 3.332 1.00 0.00 H new ATOM 367 N ILE A 25 1.589 6.869 1.913 1.00 0.00 N ATOM 368 CA ILE A 25 1.268 6.111 0.663 1.00 0.00 C ATOM 369 C ILE A 25 1.709 4.662 0.824 1.00 0.00 C ATOM 370 O ILE A 25 2.349 4.307 1.801 1.00 0.00 O ATOM 371 CB ILE A 25 2.071 6.752 -0.479 1.00 0.00 C ATOM 372 CG1 ILE A 25 3.008 7.854 0.028 1.00 0.00 C ATOM 373 CG2 ILE A 25 1.112 7.342 -1.502 1.00 0.00 C ATOM 374 CD1 ILE A 25 3.677 8.530 -1.165 1.00 0.00 C ATOM 0 H ILE A 25 2.344 6.470 2.471 1.00 0.00 H new ATOM 0 HA ILE A 25 0.198 6.140 0.457 1.00 0.00 H new ATOM 0 HB ILE A 25 2.683 5.973 -0.933 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.447 8.586 0.609 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.762 7.430 0.691 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.680 7.797 -2.313 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.477 6.552 -1.903 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.491 8.100 -1.024 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.345 9.315 -0.811 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.250 7.792 -1.727 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.915 8.966 -1.811 1.00 0.00 H new ATOM 386 N CYS A 26 1.420 3.828 -0.140 1.00 0.00 N ATOM 387 CA CYS A 26 1.862 2.400 -0.045 1.00 0.00 C ATOM 388 C CYS A 26 3.299 2.306 -0.560 1.00 0.00 C ATOM 389 O CYS A 26 3.554 2.631 -1.695 1.00 0.00 O ATOM 390 CB CYS A 26 0.906 1.608 -0.947 1.00 0.00 C ATOM 391 SG CYS A 26 -0.625 1.257 -0.039 1.00 0.00 S ATOM 0 H CYS A 26 0.901 4.069 -0.984 1.00 0.00 H new ATOM 0 HA CYS A 26 1.840 2.013 0.974 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.684 2.177 -1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.375 0.677 -1.265 1.00 0.00 H new ATOM 396 N MET A 27 4.248 1.892 0.247 1.00 0.00 N ATOM 397 CA MET A 27 5.658 1.832 -0.269 1.00 0.00 C ATOM 398 C MET A 27 6.496 0.699 0.373 1.00 0.00 C ATOM 399 O MET A 27 6.822 -0.259 -0.298 1.00 0.00 O ATOM 400 CB MET A 27 6.249 3.208 0.054 1.00 0.00 C ATOM 401 CG MET A 27 6.151 4.129 -1.168 1.00 0.00 C ATOM 402 SD MET A 27 7.754 4.197 -2.011 1.00 0.00 S ATOM 403 CE MET A 27 7.696 2.553 -2.761 1.00 0.00 C ATOM 0 H MET A 27 4.116 1.600 1.215 1.00 0.00 H new ATOM 0 HA MET A 27 5.671 1.605 -1.335 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.717 3.651 0.896 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.291 3.102 0.356 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.385 3.762 -1.851 1.00 0.00 H new ATOM 0 HG3 MET A 27 5.849 5.130 -0.858 1.00 0.00 H new ATOM 0 HE1 MET A 27 8.407 2.504 -3.586 1.00 0.00 H new ATOM 0 HE2 MET A 27 7.955 1.803 -2.014 1.00 0.00 H new ATOM 0 HE3 MET A 27 6.691 2.360 -3.137 1.00 0.00 H new ATOM 413 N PRO A 28 6.853 0.859 1.630 1.00 0.00 N ATOM 414 CA PRO A 28 7.701 -0.158 2.328 1.00 0.00 C ATOM 415 C PRO A 28 6.926 -1.453 2.630 1.00 0.00 C ATOM 416 O PRO A 28 6.573 -1.729 3.762 1.00 0.00 O ATOM 417 CB PRO A 28 8.114 0.553 3.619 1.00 0.00 C ATOM 418 CG PRO A 28 7.045 1.568 3.852 1.00 0.00 C ATOM 419 CD PRO A 28 6.516 1.979 2.507 1.00 0.00 C ATOM 0 HA PRO A 28 8.548 -0.478 1.721 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.183 -0.147 4.452 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.092 1.024 3.516 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.248 1.151 4.467 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.444 2.430 4.387 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.440 2.150 2.538 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.977 2.905 2.164 1.00 0.00 H new ATOM 427 N ARG A 29 6.676 -2.243 1.620 1.00 0.00 N ATOM 428 CA ARG A 29 5.932 -3.538 1.813 1.00 0.00 C ATOM 429 C ARG A 29 6.768 -4.561 2.606 1.00 0.00 C ATOM 430 O ARG A 29 7.984 -4.464 2.584 1.00 0.00 O ATOM 431 CB ARG A 29 5.662 -4.056 0.392 1.00 0.00 C ATOM 432 CG ARG A 29 6.985 -4.353 -0.317 1.00 0.00 C ATOM 433 CD ARG A 29 7.094 -3.509 -1.593 1.00 0.00 C ATOM 434 NE ARG A 29 8.559 -3.275 -1.782 1.00 0.00 N ATOM 435 CZ ARG A 29 9.027 -2.777 -2.901 1.00 0.00 C ATOM 436 NH1 ARG A 29 8.212 -2.473 -3.882 1.00 0.00 N ATOM 437 NH2 ARG A 29 10.314 -2.582 -3.040 1.00 0.00 N ATOM 438 OXT ARG A 29 6.175 -5.434 3.221 1.00 0.00 O ATOM 0 H ARG A 29 6.955 -2.051 0.658 1.00 0.00 H new ATOM 0 HA ARG A 29 5.017 -3.388 2.385 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.052 -4.959 0.435 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.096 -3.315 -0.172 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.821 -4.133 0.347 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.045 -5.413 -0.565 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.665 -4.031 -2.448 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.555 -2.567 -1.490 1.00 0.00 H new ATOM 0 HE ARG A 29 9.205 -3.507 -1.028 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.209 -2.624 -3.777 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.581 -2.086 -4.750 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.951 -2.817 -2.279 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.680 -2.195 -3.910 1.00 0.00 H new