USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.104 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -1.46 K(o=-1.5,f=-3.5) 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= -7.24! C(o=-7.2!,f=-15!) USER MOD Single : A 27 MET CE :methyl -160:sc= -9.44! (180deg=-12.3!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -9.350 0.718 -4.756 1.00 0.00 N ATOM 11 CA CYS A 2 -7.946 0.214 -4.595 1.00 0.00 C ATOM 12 C CYS A 2 -6.976 1.147 -5.324 1.00 0.00 C ATOM 13 O CYS A 2 -7.268 1.626 -6.403 1.00 0.00 O ATOM 14 CB CYS A 2 -7.939 -1.179 -5.235 1.00 0.00 C ATOM 15 SG CYS A 2 -6.401 -2.034 -4.810 1.00 0.00 S ATOM 0 HA CYS A 2 -7.636 0.176 -3.551 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.796 -1.755 -4.886 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.032 -1.093 -6.318 1.00 0.00 H new ATOM 20 N LYS A 3 -5.834 1.417 -4.745 1.00 0.00 N ATOM 21 CA LYS A 3 -4.854 2.333 -5.414 1.00 0.00 C ATOM 22 C LYS A 3 -3.499 1.636 -5.580 1.00 0.00 C ATOM 23 O LYS A 3 -3.321 0.504 -5.178 1.00 0.00 O ATOM 24 CB LYS A 3 -4.731 3.558 -4.489 1.00 0.00 C ATOM 25 CG LYS A 3 -6.118 3.981 -3.985 1.00 0.00 C ATOM 26 CD LYS A 3 -6.287 5.504 -4.106 1.00 0.00 C ATOM 27 CE LYS A 3 -7.459 5.818 -5.048 1.00 0.00 C ATOM 28 NZ LYS A 3 -7.330 7.269 -5.370 1.00 0.00 N ATOM 0 H LYS A 3 -5.536 1.046 -3.843 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.184 2.620 -6.412 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.085 3.321 -3.644 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.264 4.383 -5.026 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.892 3.475 -4.562 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.244 3.676 -2.946 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -6.470 5.939 -3.124 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.370 5.953 -4.488 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.411 5.209 -5.951 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.415 5.605 -4.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.099 7.552 -6.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.387 7.826 -4.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.414 7.442 -5.831 1.00 0.00 H new ATOM 42 N LEU A 4 -2.554 2.306 -6.178 1.00 0.00 N ATOM 43 CA LEU A 4 -1.210 1.694 -6.385 1.00 0.00 C ATOM 44 C LEU A 4 -0.297 2.016 -5.188 1.00 0.00 C ATOM 45 O LEU A 4 -0.739 2.046 -4.053 1.00 0.00 O ATOM 46 CB LEU A 4 -0.677 2.319 -7.690 1.00 0.00 C ATOM 47 CG LEU A 4 -1.418 1.754 -8.912 1.00 0.00 C ATOM 48 CD1 LEU A 4 -1.567 0.240 -8.781 1.00 0.00 C ATOM 49 CD2 LEU A 4 -2.803 2.386 -9.010 1.00 0.00 C ATOM 0 H LEU A 4 -2.655 3.256 -6.534 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.250 0.607 -6.459 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.798 3.402 -7.655 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.391 2.120 -7.783 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.843 1.984 -9.809 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.093 -0.151 -9.652 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.580 -0.219 -8.718 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.134 0.007 -7.880 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.326 1.983 -9.877 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.371 2.161 -8.107 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.703 3.466 -9.116 1.00 0.00 H new ATOM 61 N THR A 5 0.967 2.238 -5.427 1.00 0.00 N ATOM 62 CA THR A 5 1.912 2.534 -4.312 1.00 0.00 C ATOM 63 C THR A 5 1.807 4.004 -3.879 1.00 0.00 C ATOM 64 O THR A 5 1.296 4.311 -2.821 1.00 0.00 O ATOM 65 CB THR A 5 3.319 2.229 -4.873 1.00 0.00 C ATOM 66 OG1 THR A 5 3.219 1.663 -6.180 1.00 0.00 O ATOM 67 CG2 THR A 5 4.046 1.244 -3.952 1.00 0.00 C ATOM 0 H THR A 5 1.389 2.227 -6.355 1.00 0.00 H new ATOM 0 HA THR A 5 1.690 1.936 -3.428 1.00 0.00 H new ATOM 0 HB THR A 5 3.880 3.162 -4.927 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.117 1.476 -6.525 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.037 1.034 -4.354 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.143 1.679 -2.957 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.476 0.317 -3.888 1.00 0.00 H new ATOM 75 N PHE A 6 2.296 4.914 -4.679 1.00 0.00 N ATOM 76 CA PHE A 6 2.261 6.371 -4.313 1.00 0.00 C ATOM 77 C PHE A 6 0.837 6.953 -4.326 1.00 0.00 C ATOM 78 O PHE A 6 0.635 8.100 -4.682 1.00 0.00 O ATOM 79 CB PHE A 6 3.136 7.069 -5.367 1.00 0.00 C ATOM 80 CG PHE A 6 4.594 6.702 -5.152 1.00 0.00 C ATOM 81 CD1 PHE A 6 5.154 6.771 -3.870 1.00 0.00 C ATOM 82 CD2 PHE A 6 5.380 6.295 -6.238 1.00 0.00 C ATOM 83 CE1 PHE A 6 6.498 6.432 -3.672 1.00 0.00 C ATOM 84 CE2 PHE A 6 6.727 5.956 -6.042 1.00 0.00 C ATOM 85 CZ PHE A 6 7.285 6.024 -4.759 1.00 0.00 C ATOM 0 H PHE A 6 2.724 4.713 -5.582 1.00 0.00 H new ATOM 0 HA PHE A 6 2.623 6.520 -3.296 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.821 6.773 -6.368 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.010 8.150 -5.299 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.548 7.086 -3.033 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.949 6.242 -7.227 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.928 6.485 -2.683 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.333 5.643 -6.879 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.322 5.762 -4.607 1.00 0.00 H new ATOM 95 N TRP A 7 -0.144 6.202 -3.903 1.00 0.00 N ATOM 96 CA TRP A 7 -1.521 6.743 -3.858 1.00 0.00 C ATOM 97 C TRP A 7 -1.878 6.986 -2.395 1.00 0.00 C ATOM 98 O TRP A 7 -2.007 6.049 -1.630 1.00 0.00 O ATOM 99 CB TRP A 7 -2.398 5.655 -4.479 1.00 0.00 C ATOM 100 CG TRP A 7 -2.154 5.602 -5.957 1.00 0.00 C ATOM 101 CD1 TRP A 7 -0.935 5.501 -6.533 1.00 0.00 C ATOM 102 CD2 TRP A 7 -3.121 5.628 -7.048 1.00 0.00 C ATOM 103 NE1 TRP A 7 -1.091 5.484 -7.904 1.00 0.00 N ATOM 104 CE2 TRP A 7 -2.418 5.555 -8.272 1.00 0.00 C ATOM 105 CE3 TRP A 7 -4.526 5.708 -7.093 1.00 0.00 C ATOM 106 CZ2 TRP A 7 -3.078 5.564 -9.495 1.00 0.00 C ATOM 107 CZ3 TRP A 7 -5.197 5.713 -8.328 1.00 0.00 C ATOM 108 CH2 TRP A 7 -4.474 5.645 -9.524 1.00 0.00 C ATOM 0 H TRP A 7 -0.045 5.237 -3.588 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.647 7.684 -4.394 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.173 4.689 -4.027 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.449 5.862 -4.280 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.006 5.443 -6.007 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.317 5.426 -8.566 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.091 5.766 -6.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.517 5.509 -10.416 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.275 5.770 -8.354 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -4.994 5.655 -10.470 1.00 0.00 H new ATOM 119 N LYS A 8 -1.988 8.235 -1.999 1.00 0.00 N ATOM 120 CA LYS A 8 -2.295 8.570 -0.566 1.00 0.00 C ATOM 121 C LYS A 8 -3.304 7.580 0.032 1.00 0.00 C ATOM 122 O LYS A 8 -4.497 7.674 -0.197 1.00 0.00 O ATOM 123 CB LYS A 8 -2.870 9.994 -0.576 1.00 0.00 C ATOM 124 CG LYS A 8 -3.852 10.178 -1.746 1.00 0.00 C ATOM 125 CD LYS A 8 -5.255 10.468 -1.207 1.00 0.00 C ATOM 126 CE LYS A 8 -5.727 11.843 -1.707 1.00 0.00 C ATOM 127 NZ LYS A 8 -6.612 12.367 -0.630 1.00 0.00 N ATOM 0 H LYS A 8 -1.878 9.043 -2.611 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.399 8.506 0.051 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.380 10.192 0.367 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.059 10.718 -0.658 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.521 10.997 -2.384 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.868 9.280 -2.363 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.948 9.693 -1.534 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.248 10.449 -0.117 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.883 12.510 -1.882 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.265 11.755 -2.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.972 13.304 -0.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.411 11.716 -0.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.072 12.447 0.255 1.00 0.00 H new ATOM 141 N CYS A 9 -2.820 6.630 0.788 1.00 0.00 N ATOM 142 CA CYS A 9 -3.727 5.612 1.409 1.00 0.00 C ATOM 143 C CYS A 9 -3.688 5.702 2.936 1.00 0.00 C ATOM 144 O CYS A 9 -2.856 6.382 3.505 1.00 0.00 O ATOM 145 CB CYS A 9 -3.196 4.247 0.946 1.00 0.00 C ATOM 146 SG CYS A 9 -1.398 4.125 1.213 1.00 0.00 S ATOM 0 H CYS A 9 -1.830 6.512 1.005 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.763 5.771 1.110 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.704 3.451 1.491 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.421 4.104 -0.111 1.00 0.00 H new ATOM 151 N LYS A 10 -4.582 5.017 3.605 1.00 0.00 N ATOM 152 CA LYS A 10 -4.592 5.053 5.094 1.00 0.00 C ATOM 153 C LYS A 10 -4.214 3.676 5.670 1.00 0.00 C ATOM 154 O LYS A 10 -3.762 3.580 6.795 1.00 0.00 O ATOM 155 CB LYS A 10 -6.030 5.425 5.471 1.00 0.00 C ATOM 156 CG LYS A 10 -6.091 5.837 6.947 1.00 0.00 C ATOM 157 CD LYS A 10 -6.693 7.244 7.077 1.00 0.00 C ATOM 158 CE LYS A 10 -5.672 8.196 7.719 1.00 0.00 C ATOM 159 NZ LYS A 10 -5.725 7.910 9.185 1.00 0.00 N ATOM 0 H LYS A 10 -5.304 4.435 3.181 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.869 5.765 5.494 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.381 6.243 4.841 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.693 4.578 5.293 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.693 5.122 7.508 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.091 5.820 7.379 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.982 7.617 6.094 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.598 7.206 7.683 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.672 8.024 7.322 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.922 9.237 7.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.052 8.526 9.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.686 8.090 9.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.474 6.915 9.354 1.00 0.00 H new ATOM 173 N ASN A 11 -4.398 2.610 4.923 1.00 0.00 N ATOM 174 CA ASN A 11 -4.047 1.255 5.462 1.00 0.00 C ATOM 175 C ASN A 11 -3.353 0.388 4.398 1.00 0.00 C ATOM 176 O ASN A 11 -3.463 0.625 3.209 1.00 0.00 O ATOM 177 CB ASN A 11 -5.376 0.622 5.901 1.00 0.00 C ATOM 178 CG ASN A 11 -6.376 0.634 4.740 1.00 0.00 C ATOM 179 OD1 ASN A 11 -6.908 1.666 4.396 1.00 0.00 O ATOM 180 ND2 ASN A 11 -6.662 -0.475 4.130 1.00 0.00 N ATOM 0 H ASN A 11 -4.772 2.619 3.974 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.345 1.334 6.292 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.207 -0.402 6.235 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.786 1.170 6.749 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.334 -0.476 3.362 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.215 -1.345 4.418 1.00 0.00 H new ATOM 187 N LYS A 12 -2.632 -0.617 4.834 1.00 0.00 N ATOM 188 CA LYS A 12 -1.900 -1.532 3.888 1.00 0.00 C ATOM 189 C LYS A 12 -2.860 -2.205 2.896 1.00 0.00 C ATOM 190 O LYS A 12 -2.506 -2.451 1.762 1.00 0.00 O ATOM 191 CB LYS A 12 -1.236 -2.568 4.814 1.00 0.00 C ATOM 192 CG LYS A 12 -0.668 -3.740 4.005 1.00 0.00 C ATOM 193 CD LYS A 12 0.479 -4.399 4.787 1.00 0.00 C ATOM 194 CE LYS A 12 -0.060 -5.555 5.648 1.00 0.00 C ATOM 195 NZ LYS A 12 0.284 -5.207 7.059 1.00 0.00 N ATOM 0 H LYS A 12 -2.515 -0.849 5.820 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.179 -0.998 3.269 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.437 -2.093 5.384 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.965 -2.938 5.535 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.452 -4.471 3.805 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.307 -3.387 3.039 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.233 -4.773 4.095 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.968 -3.660 5.422 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.137 -5.665 5.524 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.393 -6.503 5.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.057 -5.956 7.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.316 -5.117 7.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.167 -4.305 7.314 1.00 0.00 H new ATOM 209 N LYS A 13 -4.067 -2.496 3.300 1.00 0.00 N ATOM 210 CA LYS A 13 -5.034 -3.142 2.355 1.00 0.00 C ATOM 211 C LYS A 13 -5.736 -2.084 1.483 1.00 0.00 C ATOM 212 O LYS A 13 -6.761 -2.351 0.885 1.00 0.00 O ATOM 213 CB LYS A 13 -6.055 -3.850 3.247 1.00 0.00 C ATOM 214 CG LYS A 13 -6.372 -5.239 2.677 1.00 0.00 C ATOM 215 CD LYS A 13 -7.800 -5.649 3.066 1.00 0.00 C ATOM 216 CE LYS A 13 -7.777 -7.029 3.739 1.00 0.00 C ATOM 217 NZ LYS A 13 -9.209 -7.419 3.880 1.00 0.00 N ATOM 0 H LYS A 13 -4.427 -2.317 4.237 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.532 -3.830 1.675 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.663 -3.944 4.260 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.967 -3.257 3.312 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.270 -5.229 1.592 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.658 -5.970 3.057 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.229 -4.911 3.743 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.435 -5.676 2.180 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.229 -7.753 3.135 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.283 -6.986 4.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.271 -8.353 4.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.704 -6.717 4.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.652 -7.460 2.940 1.00 0.00 H new ATOM 231 N GLU A 14 -5.204 -0.887 1.409 1.00 0.00 N ATOM 232 CA GLU A 14 -5.839 0.176 0.589 1.00 0.00 C ATOM 233 C GLU A 14 -5.254 0.179 -0.832 1.00 0.00 C ATOM 234 O GLU A 14 -5.883 0.650 -1.767 1.00 0.00 O ATOM 235 CB GLU A 14 -5.492 1.465 1.329 1.00 0.00 C ATOM 236 CG GLU A 14 -6.197 2.645 0.677 1.00 0.00 C ATOM 237 CD GLU A 14 -7.236 3.220 1.632 1.00 0.00 C ATOM 238 OE1 GLU A 14 -6.876 4.075 2.421 1.00 0.00 O ATOM 239 OE2 GLU A 14 -8.377 2.796 1.560 1.00 0.00 O ATOM 0 H GLU A 14 -4.349 -0.605 1.889 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.914 0.040 0.472 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.790 1.385 2.374 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.414 1.623 1.316 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.470 3.413 0.411 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.677 2.327 -0.248 1.00 0.00 H new ATOM 246 N CYS A 15 -4.066 -0.336 -1.018 1.00 0.00 N ATOM 247 CA CYS A 15 -3.489 -0.340 -2.404 1.00 0.00 C ATOM 248 C CYS A 15 -3.460 -1.757 -2.989 1.00 0.00 C ATOM 249 O CYS A 15 -3.321 -2.738 -2.278 1.00 0.00 O ATOM 250 CB CYS A 15 -2.071 0.237 -2.314 1.00 0.00 C ATOM 251 SG CYS A 15 -1.240 -0.308 -0.802 1.00 0.00 S ATOM 0 H CYS A 15 -3.479 -0.746 -0.292 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.108 0.263 -3.068 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.492 -0.075 -3.183 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.116 1.326 -2.335 1.00 0.00 H new ATOM 256 N CYS A 16 -3.588 -1.859 -4.290 1.00 0.00 N ATOM 257 CA CYS A 16 -3.570 -3.197 -4.963 1.00 0.00 C ATOM 258 C CYS A 16 -2.158 -3.789 -4.904 1.00 0.00 C ATOM 259 O CYS A 16 -1.180 -3.070 -4.779 1.00 0.00 O ATOM 260 CB CYS A 16 -3.977 -2.930 -6.418 1.00 0.00 C ATOM 261 SG CYS A 16 -5.785 -2.851 -6.554 1.00 0.00 S ATOM 0 H CYS A 16 -3.705 -1.066 -4.920 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.242 -3.908 -4.482 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.537 -1.993 -6.761 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.590 -3.719 -7.063 1.00 0.00 H new ATOM 266 N GLY A 17 -2.037 -5.090 -4.983 1.00 0.00 N ATOM 267 CA GLY A 17 -0.684 -5.722 -4.914 1.00 0.00 C ATOM 268 C GLY A 17 -0.132 -5.510 -3.505 1.00 0.00 C ATOM 269 O GLY A 17 0.894 -4.886 -3.330 1.00 0.00 O ATOM 0 H GLY A 17 -2.815 -5.741 -5.092 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.749 -6.786 -5.141 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.018 -5.278 -5.654 1.00 0.00 H new ATOM 273 N TRP A 18 -0.837 -6.023 -2.514 1.00 0.00 N ATOM 274 CA TRP A 18 -0.443 -5.878 -1.066 1.00 0.00 C ATOM 275 C TRP A 18 0.857 -5.080 -0.862 1.00 0.00 C ATOM 276 O TRP A 18 1.955 -5.606 -0.927 1.00 0.00 O ATOM 277 CB TRP A 18 -0.291 -7.316 -0.555 1.00 0.00 C ATOM 278 CG TRP A 18 -1.633 -7.847 -0.154 1.00 0.00 C ATOM 279 CD1 TRP A 18 -2.586 -7.144 0.509 1.00 0.00 C ATOM 280 CD2 TRP A 18 -2.186 -9.175 -0.380 1.00 0.00 C ATOM 281 NE1 TRP A 18 -3.687 -7.959 0.703 1.00 0.00 N ATOM 282 CE2 TRP A 18 -3.490 -9.220 0.176 1.00 0.00 C ATOM 283 CE3 TRP A 18 -1.693 -10.335 -1.004 1.00 0.00 C ATOM 284 CZ2 TRP A 18 -4.269 -10.374 0.111 1.00 0.00 C ATOM 285 CZ3 TRP A 18 -2.478 -11.496 -1.068 1.00 0.00 C ATOM 286 CH2 TRP A 18 -3.760 -11.515 -0.511 1.00 0.00 C ATOM 0 H TRP A 18 -1.697 -6.553 -2.655 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.196 -5.309 -0.520 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.144 -7.945 -1.331 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.391 -7.341 0.295 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.499 -6.117 0.832 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.540 -7.664 1.178 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.704 -10.332 -1.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.260 -10.385 0.539 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -2.089 -12.381 -1.551 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.357 -12.413 -0.562 1.00 0.00 H new ATOM 297 N ASN A 19 0.712 -3.808 -0.598 1.00 0.00 N ATOM 298 CA ASN A 19 1.888 -2.917 -0.360 1.00 0.00 C ATOM 299 C ASN A 19 1.716 -2.233 1.000 1.00 0.00 C ATOM 300 O ASN A 19 0.635 -2.214 1.555 1.00 0.00 O ATOM 301 CB ASN A 19 1.850 -1.910 -1.509 1.00 0.00 C ATOM 302 CG ASN A 19 3.031 -0.951 -1.380 1.00 0.00 C ATOM 303 OD1 ASN A 19 2.996 -0.053 -0.576 1.00 0.00 O ATOM 304 ND2 ASN A 19 4.089 -1.105 -2.124 1.00 0.00 N ATOM 0 H ASN A 19 -0.192 -3.339 -0.536 1.00 0.00 H new ATOM 0 HA ASN A 19 2.842 -3.443 -0.336 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.893 -2.431 -2.466 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.912 -1.355 -1.490 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.880 -0.469 -2.024 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.127 -1.862 -2.807 1.00 0.00 H new ATOM 311 N ALA A 20 2.764 -1.699 1.556 1.00 0.00 N ATOM 312 CA ALA A 20 2.644 -1.058 2.898 1.00 0.00 C ATOM 313 C ALA A 20 2.364 0.441 2.799 1.00 0.00 C ATOM 314 O ALA A 20 3.169 1.204 2.292 1.00 0.00 O ATOM 315 CB ALA A 20 3.992 -1.283 3.570 1.00 0.00 C ATOM 0 H ALA A 20 3.697 -1.677 1.144 1.00 0.00 H new ATOM 0 HA ALA A 20 1.811 -1.488 3.455 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.981 -0.838 4.565 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.183 -2.353 3.653 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.778 -0.819 2.974 1.00 0.00 H new ATOM 321 N CYS A 21 1.259 0.876 3.342 1.00 0.00 N ATOM 322 CA CYS A 21 0.951 2.336 3.345 1.00 0.00 C ATOM 323 C CYS A 21 1.777 2.944 4.475 1.00 0.00 C ATOM 324 O CYS A 21 1.337 3.022 5.606 1.00 0.00 O ATOM 325 CB CYS A 21 -0.557 2.443 3.619 1.00 0.00 C ATOM 326 SG CYS A 21 -1.144 4.113 3.220 1.00 0.00 S ATOM 0 H CYS A 21 0.556 0.284 3.784 1.00 0.00 H new ATOM 0 HA CYS A 21 1.188 2.854 2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.096 1.707 3.023 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.762 2.217 4.666 1.00 0.00 H new ATOM 331 N ALA A 22 3.005 3.291 4.192 1.00 0.00 N ATOM 332 CA ALA A 22 3.906 3.808 5.264 1.00 0.00 C ATOM 333 C ALA A 22 4.019 5.343 5.289 1.00 0.00 C ATOM 334 O ALA A 22 3.374 6.000 6.078 1.00 0.00 O ATOM 335 CB ALA A 22 5.268 3.178 4.947 1.00 0.00 C ATOM 0 H ALA A 22 3.424 3.239 3.263 1.00 0.00 H new ATOM 0 HA ALA A 22 3.518 3.548 6.249 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.000 3.502 5.687 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.182 2.092 4.974 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.592 3.491 3.955 1.00 0.00 H new ATOM 341 N LEU A 23 4.875 5.907 4.467 1.00 0.00 N ATOM 342 CA LEU A 23 5.084 7.395 4.476 1.00 0.00 C ATOM 343 C LEU A 23 3.867 8.134 3.889 1.00 0.00 C ATOM 344 O LEU A 23 3.988 8.910 2.959 1.00 0.00 O ATOM 345 CB LEU A 23 6.341 7.617 3.605 1.00 0.00 C ATOM 346 CG LEU A 23 7.643 7.260 4.366 1.00 0.00 C ATOM 347 CD1 LEU A 23 7.392 6.208 5.456 1.00 0.00 C ATOM 348 CD2 LEU A 23 8.663 6.698 3.372 1.00 0.00 C ATOM 0 H LEU A 23 5.441 5.399 3.787 1.00 0.00 H new ATOM 0 HA LEU A 23 5.207 7.785 5.486 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.270 7.009 2.703 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.382 8.658 3.285 1.00 0.00 H new ATOM 0 HG LEU A 23 8.016 8.167 4.841 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.328 5.984 5.967 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.669 6.594 6.175 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.000 5.298 5.001 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.583 6.444 3.899 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.256 5.804 2.900 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.877 7.446 2.608 1.00 0.00 H new ATOM 360 N GLY A 24 2.697 7.906 4.434 1.00 0.00 N ATOM 361 CA GLY A 24 1.470 8.594 3.921 1.00 0.00 C ATOM 362 C GLY A 24 0.993 7.951 2.608 1.00 0.00 C ATOM 363 O GLY A 24 0.017 8.384 2.022 1.00 0.00 O ATOM 0 H GLY A 24 2.538 7.270 5.216 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.678 8.539 4.667 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.681 9.651 3.758 1.00 0.00 H new ATOM 367 N ILE A 25 1.663 6.928 2.137 1.00 0.00 N ATOM 368 CA ILE A 25 1.248 6.266 0.861 1.00 0.00 C ATOM 369 C ILE A 25 1.704 4.809 0.883 1.00 0.00 C ATOM 370 O ILE A 25 2.378 4.383 1.802 1.00 0.00 O ATOM 371 CB ILE A 25 1.976 6.996 -0.286 1.00 0.00 C ATOM 372 CG1 ILE A 25 2.587 8.328 0.174 1.00 0.00 C ATOM 373 CG2 ILE A 25 1.002 7.279 -1.412 1.00 0.00 C ATOM 374 CD1 ILE A 25 3.354 8.959 -0.992 1.00 0.00 C ATOM 0 H ILE A 25 2.484 6.521 2.584 1.00 0.00 H new ATOM 0 HA ILE A 25 0.166 6.306 0.734 1.00 0.00 H new ATOM 0 HB ILE A 25 2.781 6.344 -0.623 1.00 0.00 H new ATOM 0 HG12 ILE A 25 1.802 9.003 0.517 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.256 8.163 1.018 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.520 7.795 -2.220 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.593 6.340 -1.784 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.191 7.906 -1.042 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.790 9.905 -0.671 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.147 8.284 -1.313 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.671 9.137 -1.823 1.00 0.00 H new ATOM 386 N CYS A 26 1.397 4.048 -0.134 1.00 0.00 N ATOM 387 CA CYS A 26 1.875 2.634 -0.156 1.00 0.00 C ATOM 388 C CYS A 26 3.272 2.630 -0.760 1.00 0.00 C ATOM 389 O CYS A 26 3.468 3.092 -1.867 1.00 0.00 O ATOM 390 CB CYS A 26 0.874 1.866 -1.017 1.00 0.00 C ATOM 391 SG CYS A 26 -0.549 1.408 0.010 1.00 0.00 S ATOM 0 H CYS A 26 0.844 4.338 -0.940 1.00 0.00 H new ATOM 0 HA CYS A 26 1.935 2.173 0.830 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.551 2.479 -1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.341 0.974 -1.434 1.00 0.00 H new ATOM 396 N MET A 27 4.258 2.156 -0.044 1.00 0.00 N ATOM 397 CA MET A 27 5.634 2.188 -0.605 1.00 0.00 C ATOM 398 C MET A 27 6.493 1.006 -0.097 1.00 0.00 C ATOM 399 O MET A 27 6.681 0.050 -0.826 1.00 0.00 O ATOM 400 CB MET A 27 6.186 3.547 -0.147 1.00 0.00 C ATOM 401 CG MET A 27 5.663 4.666 -1.054 1.00 0.00 C ATOM 402 SD MET A 27 6.228 6.261 -0.417 1.00 0.00 S ATOM 403 CE MET A 27 5.044 6.375 0.946 1.00 0.00 C ATOM 0 H MET A 27 4.170 1.755 0.890 1.00 0.00 H new ATOM 0 HA MET A 27 5.646 2.081 -1.690 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.891 3.738 0.885 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.276 3.531 -0.169 1.00 0.00 H new ATOM 0 HG2 MET A 27 6.020 4.521 -2.073 1.00 0.00 H new ATOM 0 HG3 MET A 27 4.574 4.641 -1.091 1.00 0.00 H new ATOM 0 HE1 MET A 27 4.956 7.413 1.266 1.00 0.00 H new ATOM 0 HE2 MET A 27 4.071 6.014 0.614 1.00 0.00 H new ATOM 0 HE3 MET A 27 5.391 5.766 1.781 1.00 0.00 H new ATOM 413 N PRO A 28 7.014 1.105 1.114 1.00 0.00 N ATOM 414 CA PRO A 28 7.880 0.022 1.663 1.00 0.00 C ATOM 415 C PRO A 28 7.054 -1.195 2.103 1.00 0.00 C ATOM 416 O PRO A 28 6.820 -1.402 3.279 1.00 0.00 O ATOM 417 CB PRO A 28 8.551 0.679 2.868 1.00 0.00 C ATOM 418 CG PRO A 28 7.608 1.752 3.297 1.00 0.00 C ATOM 419 CD PRO A 28 6.851 2.202 2.075 1.00 0.00 C ATOM 0 HA PRO A 28 8.588 -0.357 0.926 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.719 -0.042 3.668 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.524 1.092 2.602 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.922 1.379 4.057 1.00 0.00 H new ATOM 0 HG3 PRO A 28 8.152 2.586 3.740 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.799 2.377 2.302 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.252 3.136 1.682 1.00 0.00 H new ATOM 427 N ARG A 29 6.625 -2.001 1.161 1.00 0.00 N ATOM 428 CA ARG A 29 5.825 -3.220 1.506 1.00 0.00 C ATOM 429 C ARG A 29 6.657 -4.211 2.330 1.00 0.00 C ATOM 430 O ARG A 29 7.871 -4.162 2.235 1.00 0.00 O ATOM 431 CB ARG A 29 5.433 -3.844 0.162 1.00 0.00 C ATOM 432 CG ARG A 29 6.686 -4.280 -0.607 1.00 0.00 C ATOM 433 CD ARG A 29 6.729 -3.574 -1.964 1.00 0.00 C ATOM 434 NE ARG A 29 5.884 -4.421 -2.868 1.00 0.00 N ATOM 435 CZ ARG A 29 5.909 -4.252 -4.169 1.00 0.00 C ATOM 436 NH1 ARG A 29 6.641 -3.313 -4.709 1.00 0.00 N ATOM 437 NH2 ARG A 29 5.199 -5.033 -4.937 1.00 0.00 N ATOM 438 OXT ARG A 29 6.063 -5.006 3.041 1.00 0.00 O ATOM 0 H ARG A 29 6.795 -1.867 0.164 1.00 0.00 H new ATOM 0 HA ARG A 29 4.954 -2.966 2.111 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.782 -4.703 0.328 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.867 -3.125 -0.430 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.580 -4.039 -0.032 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.680 -5.361 -0.748 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.337 -2.559 -1.894 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.750 -3.496 -2.337 1.00 0.00 H new ATOM 0 HE ARG A 29 5.281 -5.139 -2.466 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.202 -2.700 -4.117 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.651 -3.193 -5.722 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.628 -5.771 -4.525 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.215 -4.905 -5.949 1.00 0.00 H new