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+ -160:sc= 1.23 (180deg=1.05) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.252 USER MOD Single : A 8 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.0235) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0.211 K(o=0.21,f=-9!) 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= -1.96 K(o=-2,f=-2.7!) USER MOD Single : A 27 MET CE :methyl 155:sc= -0.362 (180deg=-1.35) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -8.992 0.736 -4.400 1.00 0.00 N ATOM 11 CA CYS A 2 -7.635 0.119 -4.541 1.00 0.00 C ATOM 12 C CYS A 2 -6.668 1.125 -5.167 1.00 0.00 C ATOM 13 O CYS A 2 -6.823 1.510 -6.310 1.00 0.00 O ATOM 14 CB CYS A 2 -7.831 -1.078 -5.479 1.00 0.00 C ATOM 15 SG CYS A 2 -6.507 -2.285 -5.212 1.00 0.00 S ATOM 0 HA CYS A 2 -7.218 -0.181 -3.580 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.801 -1.541 -5.296 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.828 -0.744 -6.517 1.00 0.00 H new ATOM 20 N LYS A 3 -5.673 1.558 -4.433 1.00 0.00 N ATOM 21 CA LYS A 3 -4.700 2.545 -5.003 1.00 0.00 C ATOM 22 C LYS A 3 -3.365 1.868 -5.300 1.00 0.00 C ATOM 23 O LYS A 3 -3.107 0.757 -4.875 1.00 0.00 O ATOM 24 CB LYS A 3 -4.495 3.634 -3.940 1.00 0.00 C ATOM 25 CG LYS A 3 -5.832 4.062 -3.325 1.00 0.00 C ATOM 26 CD LYS A 3 -5.687 4.162 -1.801 1.00 0.00 C ATOM 27 CE LYS A 3 -6.596 5.275 -1.265 1.00 0.00 C ATOM 28 NZ LYS A 3 -7.934 4.637 -1.103 1.00 0.00 N ATOM 0 H LYS A 3 -5.492 1.274 -3.470 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.081 2.962 -5.935 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.833 3.263 -3.157 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.005 4.498 -4.389 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.142 5.023 -3.735 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.609 3.341 -3.580 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.950 3.211 -1.338 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.650 4.369 -1.538 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.227 5.663 -0.316 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.641 6.116 -1.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.668 5.373 -1.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -8.114 4.000 -1.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.954 4.092 -0.217 1.00 0.00 H new ATOM 42 N LEU A 4 -2.514 2.539 -6.023 1.00 0.00 N ATOM 43 CA LEU A 4 -1.180 1.967 -6.358 1.00 0.00 C ATOM 44 C LEU A 4 -0.201 2.258 -5.215 1.00 0.00 C ATOM 45 O LEU A 4 -0.597 2.481 -4.083 1.00 0.00 O ATOM 46 CB LEU A 4 -0.748 2.681 -7.652 1.00 0.00 C ATOM 47 CG LEU A 4 -1.335 1.964 -8.872 1.00 0.00 C ATOM 48 CD1 LEU A 4 -0.872 0.510 -8.899 1.00 0.00 C ATOM 49 CD2 LEU A 4 -2.862 1.999 -8.805 1.00 0.00 C ATOM 0 H LEU A 4 -2.688 3.470 -6.401 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.205 0.886 -6.494 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.084 3.718 -7.634 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.340 2.700 -7.720 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.992 2.471 -9.774 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.295 0.010 -9.770 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.216 0.476 -8.953 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.206 0.005 -7.993 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.276 1.488 -9.674 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.198 1.499 -7.896 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.202 3.035 -8.797 1.00 0.00 H new ATOM 61 N THR A 5 1.066 2.248 -5.493 1.00 0.00 N ATOM 62 CA THR A 5 2.079 2.508 -4.429 1.00 0.00 C ATOM 63 C THR A 5 2.015 3.968 -3.931 1.00 0.00 C ATOM 64 O THR A 5 1.531 4.236 -2.849 1.00 0.00 O ATOM 65 CB THR A 5 3.441 2.215 -5.088 1.00 0.00 C ATOM 66 OG1 THR A 5 3.253 1.655 -6.391 1.00 0.00 O ATOM 67 CG2 THR A 5 4.228 1.240 -4.215 1.00 0.00 C ATOM 0 H THR A 5 1.453 2.070 -6.420 1.00 0.00 H new ATOM 0 HA THR A 5 1.904 1.885 -3.552 1.00 0.00 H new ATOM 0 HB THR A 5 3.996 3.148 -5.186 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.126 1.475 -6.799 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.192 1.032 -4.680 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.387 1.680 -3.231 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.667 0.311 -4.110 1.00 0.00 H new ATOM 75 N PHE A 6 2.509 4.902 -4.700 1.00 0.00 N ATOM 76 CA PHE A 6 2.512 6.336 -4.260 1.00 0.00 C ATOM 77 C PHE A 6 1.112 6.970 -4.277 1.00 0.00 C ATOM 78 O PHE A 6 0.966 8.141 -4.574 1.00 0.00 O ATOM 79 CB PHE A 6 3.434 7.055 -5.252 1.00 0.00 C ATOM 80 CG PHE A 6 4.879 6.838 -4.855 1.00 0.00 C ATOM 81 CD1 PHE A 6 5.297 7.096 -3.542 1.00 0.00 C ATOM 82 CD2 PHE A 6 5.807 6.373 -5.800 1.00 0.00 C ATOM 83 CE1 PHE A 6 6.636 6.889 -3.178 1.00 0.00 C ATOM 84 CE2 PHE A 6 7.142 6.169 -5.433 1.00 0.00 C ATOM 85 CZ PHE A 6 7.556 6.427 -4.120 1.00 0.00 C ATOM 0 H PHE A 6 2.914 4.736 -5.621 1.00 0.00 H new ATOM 0 HA PHE A 6 2.850 6.417 -3.227 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.263 6.678 -6.261 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.207 8.121 -5.267 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.588 7.454 -2.810 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.490 6.172 -6.813 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.956 7.088 -2.166 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.854 5.812 -6.163 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.586 6.269 -3.837 1.00 0.00 H new ATOM 95 N TRP A 7 0.087 6.235 -3.934 1.00 0.00 N ATOM 96 CA TRP A 7 -1.278 6.829 -3.905 1.00 0.00 C ATOM 97 C TRP A 7 -1.670 7.061 -2.448 1.00 0.00 C ATOM 98 O TRP A 7 -1.643 6.143 -1.651 1.00 0.00 O ATOM 99 CB TRP A 7 -2.195 5.797 -4.569 1.00 0.00 C ATOM 100 CG TRP A 7 -1.914 5.764 -6.044 1.00 0.00 C ATOM 101 CD1 TRP A 7 -0.682 5.793 -6.602 1.00 0.00 C ATOM 102 CD2 TRP A 7 -2.863 5.691 -7.145 1.00 0.00 C ATOM 103 NE1 TRP A 7 -0.815 5.763 -7.975 1.00 0.00 N ATOM 104 CE2 TRP A 7 -2.142 5.696 -8.361 1.00 0.00 C ATOM 105 CE3 TRP A 7 -4.260 5.627 -7.202 1.00 0.00 C ATOM 106 CZ2 TRP A 7 -2.787 5.638 -9.591 1.00 0.00 C ATOM 107 CZ3 TRP A 7 -4.916 5.566 -8.436 1.00 0.00 C ATOM 108 CH2 TRP A 7 -4.178 5.572 -9.633 1.00 0.00 C ATOM 0 H TRP A 7 0.138 5.250 -3.673 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.342 7.785 -4.426 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.030 4.812 -4.133 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.239 6.053 -4.391 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.252 5.833 -6.062 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.030 5.787 -8.626 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.835 5.625 -6.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.214 5.644 -10.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.994 5.514 -8.470 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -4.689 5.526 -10.583 1.00 0.00 H new ATOM 119 N LYS A 8 -2.008 8.280 -2.092 1.00 0.00 N ATOM 120 CA LYS A 8 -2.386 8.587 -0.672 1.00 0.00 C ATOM 121 C LYS A 8 -3.321 7.503 -0.125 1.00 0.00 C ATOM 122 O LYS A 8 -4.509 7.504 -0.384 1.00 0.00 O ATOM 123 CB LYS A 8 -3.099 9.948 -0.721 1.00 0.00 C ATOM 124 CG LYS A 8 -2.063 11.073 -0.836 1.00 0.00 C ATOM 125 CD LYS A 8 -1.420 11.323 0.532 1.00 0.00 C ATOM 126 CE LYS A 8 -0.550 12.588 0.476 1.00 0.00 C ATOM 127 NZ LYS A 8 -1.490 13.728 0.689 1.00 0.00 N ATOM 0 H LYS A 8 -2.038 9.078 -2.726 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.516 8.615 -0.015 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.781 9.981 -1.570 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.701 10.086 0.177 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.298 10.803 -1.564 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.540 11.984 -1.197 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.193 11.436 1.292 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.812 10.465 0.820 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.223 12.567 1.245 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.042 12.673 -0.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.181 14.543 0.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.448 13.447 0.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.496 13.989 1.696 1.00 0.00 H new ATOM 141 N CYS A 9 -2.782 6.567 0.606 1.00 0.00 N ATOM 142 CA CYS A 9 -3.632 5.465 1.151 1.00 0.00 C ATOM 143 C CYS A 9 -3.743 5.567 2.675 1.00 0.00 C ATOM 144 O CYS A 9 -2.912 6.171 3.330 1.00 0.00 O ATOM 145 CB CYS A 9 -2.916 4.171 0.724 1.00 0.00 C ATOM 146 SG CYS A 9 -2.681 3.074 2.146 1.00 0.00 S ATOM 0 H CYS A 9 -1.793 6.515 0.850 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.655 5.504 0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.500 3.662 -0.043 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.950 4.413 0.281 1.00 0.00 H new ATOM 151 N LYS A 10 -4.758 4.965 3.237 1.00 0.00 N ATOM 152 CA LYS A 10 -4.933 4.996 4.716 1.00 0.00 C ATOM 153 C LYS A 10 -4.642 3.610 5.308 1.00 0.00 C ATOM 154 O LYS A 10 -4.233 3.492 6.448 1.00 0.00 O ATOM 155 CB LYS A 10 -6.394 5.421 4.970 1.00 0.00 C ATOM 156 CG LYS A 10 -7.373 4.420 4.332 1.00 0.00 C ATOM 157 CD LYS A 10 -8.571 4.207 5.265 1.00 0.00 C ATOM 158 CE LYS A 10 -9.871 4.593 4.542 1.00 0.00 C ATOM 159 NZ LYS A 10 -10.713 5.268 5.580 1.00 0.00 N ATOM 0 H LYS A 10 -5.478 4.450 2.730 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.244 5.694 5.192 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.578 5.483 6.043 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.565 6.416 4.559 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.713 4.794 3.366 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.870 3.471 4.147 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.616 3.165 5.581 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.453 4.809 6.166 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.672 5.259 3.703 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.373 3.714 4.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.618 5.559 5.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.893 4.608 6.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.214 6.106 5.941 1.00 0.00 H new ATOM 173 N ASN A 11 -4.849 2.557 4.550 1.00 0.00 N ATOM 174 CA ASN A 11 -4.582 1.189 5.080 1.00 0.00 C ATOM 175 C ASN A 11 -3.641 0.419 4.152 1.00 0.00 C ATOM 176 O ASN A 11 -3.738 0.504 2.944 1.00 0.00 O ATOM 177 CB ASN A 11 -5.945 0.506 5.105 1.00 0.00 C ATOM 178 CG ASN A 11 -5.889 -0.708 6.021 1.00 0.00 C ATOM 179 OD1 ASN A 11 -5.165 -1.650 5.761 1.00 0.00 O ATOM 180 ND2 ASN A 11 -6.620 -0.720 7.089 1.00 0.00 N ATOM 0 H ASN A 11 -5.191 2.590 3.590 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.107 1.224 6.061 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.706 1.203 5.454 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.229 0.202 4.098 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.591 -1.522 7.718 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.225 0.073 7.302 1.00 0.00 H new ATOM 187 N LYS A 12 -2.751 -0.353 4.701 1.00 0.00 N ATOM 188 CA LYS A 12 -1.829 -1.146 3.840 1.00 0.00 C ATOM 189 C LYS A 12 -2.613 -2.244 3.093 1.00 0.00 C ATOM 190 O LYS A 12 -2.160 -2.760 2.091 1.00 0.00 O ATOM 191 CB LYS A 12 -0.787 -1.749 4.790 1.00 0.00 C ATOM 192 CG LYS A 12 -1.453 -2.665 5.825 1.00 0.00 C ATOM 193 CD LYS A 12 -0.375 -3.497 6.537 1.00 0.00 C ATOM 194 CE LYS A 12 -0.463 -3.278 8.058 1.00 0.00 C ATOM 195 NZ LYS A 12 0.952 -3.188 8.534 1.00 0.00 N ATOM 0 H LYS A 12 -2.620 -0.471 5.706 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.350 -0.533 3.077 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.052 -2.315 4.218 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.248 -0.950 5.299 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.007 -2.070 6.551 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.172 -3.322 5.336 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.507 -4.554 6.305 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.613 -3.212 6.176 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.014 -2.367 8.292 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.988 -4.101 8.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.963 -3.039 9.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.452 -4.071 8.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.427 -2.391 8.063 1.00 0.00 H new ATOM 209 N LYS A 13 -3.789 -2.598 3.569 1.00 0.00 N ATOM 210 CA LYS A 13 -4.595 -3.654 2.882 1.00 0.00 C ATOM 211 C LYS A 13 -5.557 -3.041 1.844 1.00 0.00 C ATOM 212 O LYS A 13 -6.242 -3.765 1.141 1.00 0.00 O ATOM 213 CB LYS A 13 -5.384 -4.354 3.997 1.00 0.00 C ATOM 214 CG LYS A 13 -4.761 -5.726 4.304 1.00 0.00 C ATOM 215 CD LYS A 13 -5.697 -6.517 5.223 1.00 0.00 C ATOM 216 CE LYS A 13 -5.509 -8.026 4.991 1.00 0.00 C ATOM 217 NZ LYS A 13 -5.009 -8.564 6.290 1.00 0.00 N ATOM 0 H LYS A 13 -4.221 -2.199 4.403 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.955 -4.346 2.334 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.384 -3.737 4.895 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.424 -4.478 3.695 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.592 -6.276 3.378 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.789 -5.598 4.780 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.490 -6.272 6.265 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.732 -6.237 5.029 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.448 -8.500 4.704 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.798 -8.215 4.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.858 -9.590 6.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.111 -8.101 6.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.709 -8.377 7.036 1.00 0.00 H new ATOM 231 N GLU A 14 -5.622 -1.729 1.724 1.00 0.00 N ATOM 232 CA GLU A 14 -6.548 -1.128 0.710 1.00 0.00 C ATOM 233 C GLU A 14 -5.788 -0.690 -0.559 1.00 0.00 C ATOM 234 O GLU A 14 -6.356 -0.087 -1.456 1.00 0.00 O ATOM 235 CB GLU A 14 -7.230 0.057 1.403 1.00 0.00 C ATOM 236 CG GLU A 14 -6.214 1.158 1.726 1.00 0.00 C ATOM 237 CD GLU A 14 -6.709 2.520 1.211 1.00 0.00 C ATOM 238 OE1 GLU A 14 -7.751 2.573 0.572 1.00 0.00 O ATOM 239 OE2 GLU A 14 -6.034 3.496 1.458 1.00 0.00 O ATOM 0 H GLU A 14 -5.083 -1.062 2.276 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.286 -1.855 0.371 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.014 0.457 0.761 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.711 -0.281 2.321 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.053 1.207 2.803 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.253 0.918 1.271 1.00 0.00 H new ATOM 246 N CYS A 15 -4.520 -1.008 -0.658 1.00 0.00 N ATOM 247 CA CYS A 15 -3.744 -0.632 -1.878 1.00 0.00 C ATOM 248 C CYS A 15 -3.643 -1.841 -2.817 1.00 0.00 C ATOM 249 O CYS A 15 -3.527 -2.966 -2.373 1.00 0.00 O ATOM 250 CB CYS A 15 -2.351 -0.240 -1.380 1.00 0.00 C ATOM 251 SG CYS A 15 -2.171 1.560 -1.437 1.00 0.00 S ATOM 0 H CYS A 15 -3.990 -1.511 0.054 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.218 0.181 -2.428 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.204 -0.598 -0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.587 -0.712 -1.998 1.00 0.00 H new ATOM 256 N CYS A 16 -3.661 -1.618 -4.106 1.00 0.00 N ATOM 257 CA CYS A 16 -3.542 -2.760 -5.068 1.00 0.00 C ATOM 258 C CYS A 16 -2.150 -3.387 -4.936 1.00 0.00 C ATOM 259 O CYS A 16 -1.176 -2.697 -4.673 1.00 0.00 O ATOM 260 CB CYS A 16 -3.732 -2.150 -6.463 1.00 0.00 C ATOM 261 SG CYS A 16 -5.473 -2.284 -6.950 1.00 0.00 S ATOM 0 H CYS A 16 -3.753 -0.697 -4.535 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.277 -3.543 -4.880 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.424 -1.104 -6.459 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.100 -2.666 -7.186 1.00 0.00 H new ATOM 266 N GLY A 17 -2.046 -4.685 -5.088 1.00 0.00 N ATOM 267 CA GLY A 17 -0.714 -5.342 -4.941 1.00 0.00 C ATOM 268 C GLY A 17 -0.248 -5.163 -3.498 1.00 0.00 C ATOM 269 O GLY A 17 0.798 -4.603 -3.249 1.00 0.00 O ATOM 0 H GLY A 17 -2.821 -5.312 -5.306 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.784 -6.401 -5.189 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.006 -4.900 -5.630 1.00 0.00 H new ATOM 273 N TRP A 18 -1.055 -5.625 -2.559 1.00 0.00 N ATOM 274 CA TRP A 18 -0.761 -5.501 -1.083 1.00 0.00 C ATOM 275 C TRP A 18 0.541 -4.737 -0.787 1.00 0.00 C ATOM 276 O TRP A 18 1.551 -5.309 -0.426 1.00 0.00 O ATOM 277 CB TRP A 18 -0.665 -6.951 -0.586 1.00 0.00 C ATOM 278 CG TRP A 18 -2.035 -7.548 -0.513 1.00 0.00 C ATOM 279 CD1 TRP A 18 -3.104 -6.975 0.090 1.00 0.00 C ATOM 280 CD2 TRP A 18 -2.504 -8.819 -1.051 1.00 0.00 C ATOM 281 NE1 TRP A 18 -4.197 -7.812 -0.042 1.00 0.00 N ATOM 282 CE2 TRP A 18 -3.876 -8.962 -0.740 1.00 0.00 C ATOM 283 CE3 TRP A 18 -1.877 -9.848 -1.770 1.00 0.00 C ATOM 284 CZ2 TRP A 18 -4.601 -10.087 -1.128 1.00 0.00 C ATOM 285 CZ3 TRP A 18 -2.603 -10.984 -2.165 1.00 0.00 C ATOM 286 CH2 TRP A 18 -3.962 -11.102 -1.846 1.00 0.00 C ATOM 0 H TRP A 18 -1.935 -6.099 -2.763 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.538 -4.925 -0.581 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.038 -7.536 -1.259 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -0.192 -6.979 0.396 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -3.103 -6.019 0.593 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -5.125 -7.607 0.329 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.830 -9.766 -2.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.648 -10.174 -0.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -2.111 -11.771 -2.718 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.516 -11.976 -2.155 1.00 0.00 H new ATOM 297 N ASN A 19 0.504 -3.437 -0.926 1.00 0.00 N ATOM 298 CA ASN A 19 1.712 -2.594 -0.656 1.00 0.00 C ATOM 299 C ASN A 19 1.597 -1.971 0.742 1.00 0.00 C ATOM 300 O ASN A 19 0.512 -1.666 1.203 1.00 0.00 O ATOM 301 CB ASN A 19 1.674 -1.510 -1.732 1.00 0.00 C ATOM 302 CG ASN A 19 3.069 -1.296 -2.307 1.00 0.00 C ATOM 303 OD1 ASN A 19 3.366 -1.751 -3.389 1.00 0.00 O ATOM 304 ND2 ASN A 19 3.946 -0.620 -1.626 1.00 0.00 N ATOM 0 H ASN A 19 -0.322 -2.915 -1.219 1.00 0.00 H new ATOM 0 HA ASN A 19 2.642 -3.161 -0.683 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.985 -1.798 -2.526 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.300 -0.578 -1.308 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.882 -0.474 -2.003 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.698 -0.236 -0.714 1.00 0.00 H new ATOM 311 N ALA A 20 2.699 -1.783 1.417 1.00 0.00 N ATOM 312 CA ALA A 20 2.644 -1.195 2.795 1.00 0.00 C ATOM 313 C ALA A 20 2.390 0.313 2.762 1.00 0.00 C ATOM 314 O ALA A 20 3.106 1.056 2.124 1.00 0.00 O ATOM 315 CB ALA A 20 4.019 -1.454 3.398 1.00 0.00 C ATOM 0 H ALA A 20 3.634 -2.009 1.079 1.00 0.00 H new ATOM 0 HA ALA A 20 1.831 -1.641 3.368 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.054 -1.050 4.410 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.206 -2.527 3.429 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.781 -0.970 2.787 1.00 0.00 H new ATOM 321 N CYS A 21 1.410 0.771 3.488 1.00 0.00 N ATOM 322 CA CYS A 21 1.142 2.234 3.553 1.00 0.00 C ATOM 323 C CYS A 21 2.050 2.807 4.650 1.00 0.00 C ATOM 324 O CYS A 21 1.833 2.568 5.825 1.00 0.00 O ATOM 325 CB CYS A 21 -0.341 2.357 3.911 1.00 0.00 C ATOM 326 SG CYS A 21 -1.041 3.797 3.072 1.00 0.00 S ATOM 0 H CYS A 21 0.780 0.192 4.042 1.00 0.00 H new ATOM 0 HA CYS A 21 1.344 2.775 2.628 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.875 1.454 3.614 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.459 2.457 4.990 1.00 0.00 H new ATOM 331 N ALA A 22 3.101 3.496 4.279 1.00 0.00 N ATOM 332 CA ALA A 22 4.057 4.006 5.315 1.00 0.00 C ATOM 333 C ALA A 22 4.244 5.528 5.265 1.00 0.00 C ATOM 334 O ALA A 22 3.767 6.242 6.125 1.00 0.00 O ATOM 335 CB ALA A 22 5.374 3.303 4.979 1.00 0.00 C ATOM 0 H ALA A 22 3.338 3.727 3.314 1.00 0.00 H new ATOM 0 HA ALA A 22 3.689 3.801 6.320 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.143 3.613 5.687 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.237 2.224 5.042 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.682 3.571 3.968 1.00 0.00 H new ATOM 341 N LEU A 23 4.968 6.025 4.294 1.00 0.00 N ATOM 342 CA LEU A 23 5.222 7.505 4.222 1.00 0.00 C ATOM 343 C LEU A 23 3.973 8.239 3.707 1.00 0.00 C ATOM 344 O LEU A 23 4.037 8.982 2.749 1.00 0.00 O ATOM 345 CB LEU A 23 6.400 7.707 3.235 1.00 0.00 C ATOM 346 CG LEU A 23 7.382 6.517 3.245 1.00 0.00 C ATOM 347 CD1 LEU A 23 8.592 6.858 2.377 1.00 0.00 C ATOM 348 CD2 LEU A 23 7.865 6.233 4.670 1.00 0.00 C ATOM 0 H LEU A 23 5.395 5.476 3.548 1.00 0.00 H new ATOM 0 HA LEU A 23 5.458 7.907 5.207 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.008 7.843 2.227 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.936 8.620 3.494 1.00 0.00 H new ATOM 0 HG LEU A 23 6.869 5.637 2.858 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.290 6.021 2.380 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.264 7.053 1.356 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.087 7.744 2.775 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.557 5.391 4.659 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.372 7.114 5.065 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.011 5.992 5.303 1.00 0.00 H new ATOM 360 N GLY A 24 2.835 8.037 4.325 1.00 0.00 N ATOM 361 CA GLY A 24 1.589 8.721 3.850 1.00 0.00 C ATOM 362 C GLY A 24 1.106 8.087 2.535 1.00 0.00 C ATOM 363 O GLY A 24 0.164 8.556 1.919 1.00 0.00 O ATOM 0 H GLY A 24 2.714 7.430 5.136 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.810 8.642 4.608 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.782 9.783 3.701 1.00 0.00 H new ATOM 367 N ILE A 25 1.743 7.025 2.099 1.00 0.00 N ATOM 368 CA ILE A 25 1.331 6.356 0.829 1.00 0.00 C ATOM 369 C ILE A 25 1.719 4.875 0.890 1.00 0.00 C ATOM 370 O ILE A 25 2.250 4.403 1.883 1.00 0.00 O ATOM 371 CB ILE A 25 2.097 7.041 -0.318 1.00 0.00 C ATOM 372 CG1 ILE A 25 2.856 8.289 0.161 1.00 0.00 C ATOM 373 CG2 ILE A 25 1.118 7.448 -1.406 1.00 0.00 C ATOM 374 CD1 ILE A 25 3.573 8.936 -1.020 1.00 0.00 C ATOM 0 H ILE A 25 2.535 6.593 2.574 1.00 0.00 H new ATOM 0 HA ILE A 25 0.254 6.433 0.676 1.00 0.00 H new ATOM 0 HB ILE A 25 2.826 6.327 -0.701 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.162 8.999 0.611 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.577 8.015 0.932 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.658 7.933 -2.219 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.608 6.563 -1.787 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.384 8.141 -0.994 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.111 9.821 -0.679 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.279 8.226 -1.450 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.842 9.224 -1.776 1.00 0.00 H new ATOM 386 N CYS A 26 1.495 4.141 -0.165 1.00 0.00 N ATOM 387 CA CYS A 26 1.877 2.695 -0.155 1.00 0.00 C ATOM 388 C CYS A 26 3.268 2.535 -0.771 1.00 0.00 C ATOM 389 O CYS A 26 3.470 2.848 -1.922 1.00 0.00 O ATOM 390 CB CYS A 26 0.809 2.005 -1.002 1.00 0.00 C ATOM 391 SG CYS A 26 -0.739 1.943 -0.065 1.00 0.00 S ATOM 0 H CYS A 26 1.067 4.474 -1.029 1.00 0.00 H new ATOM 0 HA CYS A 26 1.924 2.268 0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.662 2.547 -1.936 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.130 0.997 -1.265 1.00 0.00 H new ATOM 396 N MET A 27 4.238 2.074 -0.023 1.00 0.00 N ATOM 397 CA MET A 27 5.606 1.945 -0.621 1.00 0.00 C ATOM 398 C MET A 27 6.445 0.790 -0.032 1.00 0.00 C ATOM 399 O MET A 27 6.649 -0.203 -0.701 1.00 0.00 O ATOM 400 CB MET A 27 6.273 3.297 -0.356 1.00 0.00 C ATOM 401 CG MET A 27 6.249 4.127 -1.631 1.00 0.00 C ATOM 402 SD MET A 27 7.792 3.855 -2.544 1.00 0.00 S ATOM 403 CE MET A 27 7.092 2.927 -3.930 1.00 0.00 C ATOM 0 H MET A 27 4.150 1.787 0.952 1.00 0.00 H new ATOM 0 HA MET A 27 5.533 1.699 -1.680 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.751 3.823 0.444 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.300 3.150 -0.023 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.394 3.847 -2.246 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.136 5.184 -1.390 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.736 3.035 -4.802 1.00 0.00 H new ATOM 0 HE2 MET A 27 7.018 1.873 -3.662 1.00 0.00 H new ATOM 0 HE3 MET A 27 6.099 3.313 -4.162 1.00 0.00 H new ATOM 413 N PRO A 28 6.942 0.967 1.174 1.00 0.00 N ATOM 414 CA PRO A 28 7.817 -0.069 1.804 1.00 0.00 C ATOM 415 C PRO A 28 7.047 -1.344 2.169 1.00 0.00 C ATOM 416 O PRO A 28 6.883 -1.661 3.334 1.00 0.00 O ATOM 417 CB PRO A 28 8.349 0.631 3.055 1.00 0.00 C ATOM 418 CG PRO A 28 7.331 1.677 3.371 1.00 0.00 C ATOM 419 CD PRO A 28 6.739 2.120 2.063 1.00 0.00 C ATOM 0 HA PRO A 28 8.603 -0.408 1.129 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.465 -0.070 3.881 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.328 1.074 2.874 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.559 1.278 4.029 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.790 2.518 3.891 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.682 2.364 2.165 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.236 3.011 1.681 1.00 0.00 H new ATOM 427 N ARG A 29 6.586 -2.084 1.186 1.00 0.00 N ATOM 428 CA ARG A 29 5.852 -3.356 1.484 1.00 0.00 C ATOM 429 C ARG A 29 6.776 -4.319 2.233 1.00 0.00 C ATOM 430 O ARG A 29 6.473 -4.631 3.367 1.00 0.00 O ATOM 431 CB ARG A 29 5.464 -3.947 0.122 1.00 0.00 C ATOM 432 CG ARG A 29 4.699 -5.260 0.339 1.00 0.00 C ATOM 433 CD ARG A 29 5.636 -6.455 0.103 1.00 0.00 C ATOM 434 NE ARG A 29 5.174 -7.518 1.059 1.00 0.00 N ATOM 435 CZ ARG A 29 5.888 -7.849 2.122 1.00 0.00 C ATOM 436 NH1 ARG A 29 7.008 -7.242 2.400 1.00 0.00 N ATOM 437 NH2 ARG A 29 5.456 -8.796 2.912 1.00 0.00 N ATOM 438 OXT ARG A 29 7.766 -4.736 1.654 1.00 0.00 O ATOM 0 H ARG A 29 6.686 -1.863 0.195 1.00 0.00 H new ATOM 0 HA ARG A 29 4.975 -3.183 2.107 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.846 -3.240 -0.432 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.357 -4.127 -0.477 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.299 -5.295 1.352 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.849 -5.313 -0.341 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.578 -6.802 -0.929 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.675 -6.183 0.290 1.00 0.00 H new ATOM 0 HE ARG A 29 4.290 -7.995 0.884 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.349 -6.497 1.793 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.544 -7.513 3.225 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.577 -9.271 2.706 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.998 -9.060 3.735 1.00 0.00 H new