USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 289 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 1 ALA N :NH3+ -108:sc= 0.09 (180deg=0) USER MOD Single : A 4 SER OG : rot -175:sc= 1.03 USER MOD Single : A 8 ASN : amide:sc= -0.0979 K(o=-0.098,f=-2.9!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN :FLIP amide:sc= 0.877 F(o=0,f=0.88) USER MOD Single : A 26 THR OG1 : rot 121:sc= 0.236 USER MOD Single : A 33 LYS NZ :NH3+ -133:sc= -0.0118 (180deg=-0.705) USER MOD Single : A 37 SER OG : rot 86:sc= 0.341 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.023 6.929 -6.493 1.00 3.13 N ATOM 2 CA ALA A 1 6.635 6.610 -6.053 1.00 2.53 C ATOM 3 C ALA A 1 6.314 7.405 -4.788 1.00 2.05 C ATOM 4 O ALA A 1 7.206 7.779 -4.054 1.00 2.27 O ATOM 5 CB ALA A 1 6.522 5.115 -5.750 1.00 2.82 C ATOM 0 H1 ALA A 1 7.989 7.514 -7.352 1.00 3.13 H new ATOM 0 H2 ALA A 1 8.515 7.450 -5.739 1.00 3.13 H new ATOM 0 H3 ALA A 1 8.535 6.046 -6.695 1.00 3.13 H new ATOM 0 HA ALA A 1 5.934 6.873 -6.845 1.00 2.53 H new ATOM 0 HB1 ALA A 1 5.506 4.885 -5.429 1.00 2.82 H new ATOM 0 HB2 ALA A 1 6.757 4.543 -6.648 1.00 2.82 H new ATOM 0 HB3 ALA A 1 7.222 4.850 -4.958 1.00 2.82 H new ATOM 13 N PRO A 2 5.047 7.635 -4.569 1.00 1.58 N ATOM 14 CA PRO A 2 4.571 8.381 -3.395 1.00 1.35 C ATOM 15 C PRO A 2 4.598 7.491 -2.152 1.00 1.11 C ATOM 16 O PRO A 2 3.782 6.605 -1.996 1.00 1.16 O ATOM 17 CB PRO A 2 3.136 8.763 -3.766 1.00 1.26 C ATOM 18 CG PRO A 2 2.686 7.764 -4.857 1.00 1.31 C ATOM 19 CD PRO A 2 3.970 7.174 -5.470 1.00 1.59 C ATOM 0 HA PRO A 2 5.187 9.249 -3.159 1.00 1.35 H new ATOM 0 HB2 PRO A 2 2.482 8.708 -2.896 1.00 1.26 H new ATOM 0 HB3 PRO A 2 3.090 9.788 -4.135 1.00 1.26 H new ATOM 0 HG2 PRO A 2 2.064 6.978 -4.429 1.00 1.31 H new ATOM 0 HG3 PRO A 2 2.088 8.265 -5.618 1.00 1.31 H new ATOM 0 HD2 PRO A 2 3.926 6.086 -5.514 1.00 1.59 H new ATOM 0 HD3 PRO A 2 4.124 7.529 -6.489 1.00 1.59 H new ATOM 27 N LEU A 3 5.527 7.715 -1.267 1.00 0.98 N ATOM 28 CA LEU A 3 5.595 6.877 -0.041 1.00 0.82 C ATOM 29 C LEU A 3 4.681 7.469 1.030 1.00 0.65 C ATOM 30 O LEU A 3 5.133 7.955 2.047 1.00 0.69 O ATOM 31 CB LEU A 3 7.031 6.841 0.480 1.00 0.91 C ATOM 32 CG LEU A 3 7.934 6.181 -0.563 1.00 1.17 C ATOM 33 CD1 LEU A 3 9.389 6.258 -0.096 1.00 1.34 C ATOM 34 CD2 LEU A 3 7.529 4.714 -0.738 1.00 1.68 C ATOM 0 H LEU A 3 6.240 8.440 -1.340 1.00 0.98 H new ATOM 0 HA LEU A 3 5.272 5.863 -0.279 1.00 0.82 H new ATOM 0 HB2 LEU A 3 7.379 7.852 0.690 1.00 0.91 H new ATOM 0 HB3 LEU A 3 7.075 6.287 1.418 1.00 0.91 H new ATOM 0 HG LEU A 3 7.829 6.700 -1.516 1.00 1.17 H new ATOM 0 HD11 LEU A 3 10.035 5.788 -0.838 1.00 1.34 H new ATOM 0 HD12 LEU A 3 9.677 7.302 0.026 1.00 1.34 H new ATOM 0 HD13 LEU A 3 9.493 5.739 0.857 1.00 1.34 H new ATOM 0 HD21 LEU A 3 8.173 4.245 -1.482 1.00 1.68 H new ATOM 0 HD22 LEU A 3 7.633 4.192 0.213 1.00 1.68 H new ATOM 0 HD23 LEU A 3 6.492 4.660 -1.070 1.00 1.68 H new ATOM 46 N SER A 4 3.398 7.427 0.812 1.00 0.66 N ATOM 47 CA SER A 4 2.453 7.981 1.816 1.00 0.68 C ATOM 48 C SER A 4 2.036 6.871 2.785 1.00 0.53 C ATOM 49 O SER A 4 0.879 6.735 3.128 1.00 0.72 O ATOM 50 CB SER A 4 1.222 8.520 1.087 1.00 0.94 C ATOM 51 OG SER A 4 1.461 8.477 -0.315 1.00 1.11 O ATOM 0 H SER A 4 2.962 7.031 -0.021 1.00 0.66 H new ATOM 0 HA SER A 4 2.929 8.785 2.377 1.00 0.68 H new ATOM 0 HB2 SER A 4 0.344 7.924 1.338 1.00 0.94 H new ATOM 0 HB3 SER A 4 1.014 9.542 1.403 1.00 0.94 H new ATOM 0 HG SER A 4 0.714 8.900 -0.787 1.00 1.11 H new ATOM 57 N CYS A 5 2.969 6.073 3.228 1.00 0.44 N ATOM 58 CA CYS A 5 2.621 4.974 4.167 1.00 0.39 C ATOM 59 C CYS A 5 3.809 4.701 5.090 1.00 0.45 C ATOM 60 O CYS A 5 4.167 3.566 5.337 1.00 0.48 O ATOM 61 CB CYS A 5 2.288 3.713 3.369 1.00 0.34 C ATOM 62 SG CYS A 5 0.881 2.870 4.133 1.00 0.43 S ATOM 0 H CYS A 5 3.956 6.136 2.979 1.00 0.44 H new ATOM 0 HA CYS A 5 1.757 5.262 4.766 1.00 0.39 H new ATOM 0 HB2 CYS A 5 2.053 3.974 2.337 1.00 0.34 H new ATOM 0 HB3 CYS A 5 3.152 3.049 3.341 1.00 0.34 H new ATOM 67 N GLY A 6 4.422 5.732 5.605 1.00 0.60 N ATOM 68 CA GLY A 6 5.584 5.530 6.515 1.00 0.76 C ATOM 69 C GLY A 6 5.119 4.855 7.809 1.00 0.84 C ATOM 70 O GLY A 6 5.899 4.246 8.511 1.00 0.97 O ATOM 0 H GLY A 6 4.168 6.705 5.435 1.00 0.60 H new ATOM 0 HA2 GLY A 6 6.339 4.916 6.025 1.00 0.76 H new ATOM 0 HA3 GLY A 6 6.051 6.488 6.742 1.00 0.76 H new ATOM 74 N ARG A 7 3.854 4.958 8.130 1.00 0.86 N ATOM 75 CA ARG A 7 3.345 4.321 9.377 1.00 1.00 C ATOM 76 C ARG A 7 3.689 2.831 9.370 1.00 0.84 C ATOM 77 O ARG A 7 4.105 2.277 10.367 1.00 0.98 O ATOM 78 CB ARG A 7 1.824 4.487 9.452 1.00 1.13 C ATOM 79 CG ARG A 7 1.397 4.673 10.910 1.00 1.41 C ATOM 80 CD ARG A 7 0.373 3.599 11.288 1.00 1.39 C ATOM 81 NE ARG A 7 1.013 2.255 11.232 1.00 1.22 N ATOM 82 CZ ARG A 7 1.425 1.682 12.332 1.00 1.39 C ATOM 83 NH1 ARG A 7 0.562 1.108 13.130 1.00 1.73 N ATOM 84 NH2 ARG A 7 2.699 1.680 12.627 1.00 1.69 N ATOM 0 H ARG A 7 3.154 5.456 7.581 1.00 0.86 H new ATOM 0 HA ARG A 7 3.809 4.798 10.240 1.00 1.00 H new ATOM 0 HB2 ARG A 7 1.513 5.347 8.859 1.00 1.13 H new ATOM 0 HB3 ARG A 7 1.332 3.612 9.027 1.00 1.13 H new ATOM 0 HG2 ARG A 7 2.266 4.607 11.565 1.00 1.41 H new ATOM 0 HG3 ARG A 7 0.967 5.665 11.050 1.00 1.41 H new ATOM 0 HD2 ARG A 7 -0.013 3.787 12.290 1.00 1.39 H new ATOM 0 HD3 ARG A 7 -0.477 3.637 10.606 1.00 1.39 H new ATOM 0 HE ARG A 7 1.130 1.782 10.336 1.00 1.22 H new ATOM 0 HH11 ARG A 7 -0.430 1.108 12.893 1.00 1.73 H new ATOM 0 HH12 ARG A 7 0.881 0.660 13.989 1.00 1.73 H new ATOM 0 HH21 ARG A 7 3.369 2.125 11.999 1.00 1.69 H new ATOM 0 HH22 ARG A 7 3.023 1.234 13.485 1.00 1.69 H new ATOM 98 N ASN A 8 3.516 2.174 8.256 1.00 0.62 N ATOM 99 CA ASN A 8 3.835 0.720 8.197 1.00 0.54 C ATOM 100 C ASN A 8 5.097 0.494 7.361 1.00 0.48 C ATOM 101 O ASN A 8 5.490 -0.630 7.116 1.00 0.54 O ATOM 102 CB ASN A 8 2.667 -0.033 7.559 1.00 0.62 C ATOM 103 CG ASN A 8 1.440 0.079 8.465 1.00 0.85 C ATOM 104 OD1 ASN A 8 1.543 -0.070 9.666 1.00 1.08 O ATOM 105 ND2 ASN A 8 0.276 0.343 7.939 1.00 1.07 N ATOM 0 H ASN A 8 3.169 2.580 7.387 1.00 0.62 H new ATOM 0 HA ASN A 8 4.003 0.352 9.209 1.00 0.54 H new ATOM 0 HB2 ASN A 8 2.446 0.381 6.575 1.00 0.62 H new ATOM 0 HB3 ASN A 8 2.931 -1.080 7.412 1.00 0.62 H new ATOM 0 HD21 ASN A 8 -0.547 0.424 8.536 1.00 1.07 H new ATOM 0 HD22 ASN A 8 0.189 0.468 6.930 1.00 1.07 H new ATOM 112 N GLY A 9 5.740 1.544 6.922 1.00 0.51 N ATOM 113 CA GLY A 9 6.972 1.375 6.106 1.00 0.56 C ATOM 114 C GLY A 9 6.629 0.649 4.807 1.00 0.48 C ATOM 115 O GLY A 9 7.355 -0.215 4.360 1.00 0.57 O ATOM 0 H GLY A 9 5.463 2.510 7.095 1.00 0.51 H new ATOM 0 HA2 GLY A 9 7.411 2.348 5.886 1.00 0.56 H new ATOM 0 HA3 GLY A 9 7.716 0.809 6.666 1.00 0.56 H new ATOM 119 N GLY A 10 5.528 0.988 4.195 1.00 0.40 N ATOM 120 CA GLY A 10 5.148 0.307 2.928 1.00 0.38 C ATOM 121 C GLY A 10 5.068 1.336 1.802 1.00 0.35 C ATOM 122 O GLY A 10 4.989 2.525 2.041 1.00 0.45 O ATOM 0 H GLY A 10 4.878 1.705 4.517 1.00 0.40 H new ATOM 0 HA2 GLY A 10 5.881 -0.461 2.682 1.00 0.38 H new ATOM 0 HA3 GLY A 10 4.187 -0.195 3.046 1.00 0.38 H new ATOM 126 N VAL A 11 5.085 0.890 0.577 1.00 0.31 N ATOM 127 CA VAL A 11 5.009 1.844 -0.560 1.00 0.31 C ATOM 128 C VAL A 11 3.554 1.961 -1.018 1.00 0.30 C ATOM 129 O VAL A 11 2.761 1.060 -0.830 1.00 0.42 O ATOM 130 CB VAL A 11 5.879 1.339 -1.714 1.00 0.37 C ATOM 131 CG1 VAL A 11 7.339 1.281 -1.262 1.00 0.51 C ATOM 132 CG2 VAL A 11 5.424 -0.062 -2.131 1.00 0.48 C ATOM 0 H VAL A 11 5.148 -0.094 0.316 1.00 0.31 H new ATOM 0 HA VAL A 11 5.371 2.823 -0.245 1.00 0.31 H new ATOM 0 HB VAL A 11 5.782 2.018 -2.561 1.00 0.37 H new ATOM 0 HG11 VAL A 11 7.960 0.922 -2.083 1.00 0.51 H new ATOM 0 HG12 VAL A 11 7.668 2.277 -0.967 1.00 0.51 H new ATOM 0 HG13 VAL A 11 7.431 0.603 -0.414 1.00 0.51 H new ATOM 0 HG21 VAL A 11 6.046 -0.417 -2.953 1.00 0.48 H new ATOM 0 HG22 VAL A 11 5.518 -0.742 -1.284 1.00 0.48 H new ATOM 0 HG23 VAL A 11 4.383 -0.026 -2.453 1.00 0.48 H new ATOM 142 N CYS A 12 3.195 3.062 -1.614 1.00 0.26 N ATOM 143 CA CYS A 12 1.791 3.229 -2.078 1.00 0.26 C ATOM 144 C CYS A 12 1.696 2.852 -3.556 1.00 0.27 C ATOM 145 O CYS A 12 2.002 3.641 -4.429 1.00 0.37 O ATOM 146 CB CYS A 12 1.363 4.684 -1.892 1.00 0.29 C ATOM 147 SG CYS A 12 1.216 5.043 -0.125 1.00 0.38 S ATOM 0 H CYS A 12 3.812 3.853 -1.800 1.00 0.26 H new ATOM 0 HA CYS A 12 1.135 2.582 -1.496 1.00 0.26 H new ATOM 0 HB2 CYS A 12 2.093 5.351 -2.351 1.00 0.29 H new ATOM 0 HB3 CYS A 12 0.411 4.862 -2.391 1.00 0.29 H new ATOM 152 N ILE A 13 1.270 1.652 -3.844 1.00 0.29 N ATOM 153 CA ILE A 13 1.151 1.224 -5.262 1.00 0.33 C ATOM 154 C ILE A 13 -0.329 1.208 -5.658 1.00 0.33 C ATOM 155 O ILE A 13 -1.141 0.603 -4.986 1.00 0.34 O ATOM 156 CB ILE A 13 1.738 -0.180 -5.416 1.00 0.39 C ATOM 157 CG1 ILE A 13 2.915 -0.343 -4.451 1.00 0.44 C ATOM 158 CG2 ILE A 13 2.227 -0.381 -6.851 1.00 0.50 C ATOM 159 CD1 ILE A 13 3.677 -1.625 -4.788 1.00 0.47 C ATOM 0 H ILE A 13 0.999 0.950 -3.155 1.00 0.29 H new ATOM 0 HA ILE A 13 1.694 1.916 -5.905 1.00 0.33 H new ATOM 0 HB ILE A 13 0.971 -0.920 -5.190 1.00 0.39 H new ATOM 0 HG12 ILE A 13 3.580 0.518 -4.523 1.00 0.44 H new ATOM 0 HG13 ILE A 13 2.554 -0.381 -3.423 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.644 -1.382 -6.956 1.00 0.50 H new ATOM 0 HG22 ILE A 13 1.391 -0.262 -7.540 1.00 0.50 H new ATOM 0 HG23 ILE A 13 2.995 0.358 -7.081 1.00 0.50 H new ATOM 0 HD11 ILE A 13 4.515 -1.741 -4.101 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.009 -2.481 -4.693 1.00 0.47 H new ATOM 0 HD13 ILE A 13 4.051 -1.568 -5.810 1.00 0.47 H new ATOM 171 N PRO A 14 -0.634 1.882 -6.735 1.00 0.36 N ATOM 172 CA PRO A 14 -2.011 1.973 -7.250 1.00 0.39 C ATOM 173 C PRO A 14 -2.387 0.699 -8.010 1.00 0.36 C ATOM 174 O PRO A 14 -1.540 -0.100 -8.356 1.00 0.40 O ATOM 175 CB PRO A 14 -1.960 3.175 -8.196 1.00 0.48 C ATOM 176 CG PRO A 14 -0.478 3.350 -8.605 1.00 0.51 C ATOM 177 CD PRO A 14 0.362 2.618 -7.539 1.00 0.43 C ATOM 0 HA PRO A 14 -2.755 2.085 -6.462 1.00 0.39 H new ATOM 0 HB2 PRO A 14 -2.587 3.006 -9.072 1.00 0.48 H new ATOM 0 HB3 PRO A 14 -2.335 4.072 -7.704 1.00 0.48 H new ATOM 0 HG2 PRO A 14 -0.297 2.932 -9.595 1.00 0.51 H new ATOM 0 HG3 PRO A 14 -0.211 4.406 -8.651 1.00 0.51 H new ATOM 0 HD2 PRO A 14 1.083 1.941 -7.996 1.00 0.43 H new ATOM 0 HD3 PRO A 14 0.928 3.320 -6.927 1.00 0.43 H new ATOM 185 N ILE A 15 -3.656 0.516 -8.271 1.00 0.39 N ATOM 186 CA ILE A 15 -4.121 -0.693 -9.012 1.00 0.42 C ATOM 187 C ILE A 15 -3.776 -1.957 -8.209 1.00 0.38 C ATOM 188 O ILE A 15 -4.534 -2.375 -7.355 1.00 0.54 O ATOM 189 CB ILE A 15 -3.470 -0.733 -10.403 1.00 0.46 C ATOM 190 CG1 ILE A 15 -3.646 0.633 -11.078 1.00 0.57 C ATOM 191 CG2 ILE A 15 -4.144 -1.810 -11.255 1.00 0.48 C ATOM 192 CD1 ILE A 15 -3.453 0.489 -12.587 1.00 1.23 C ATOM 0 H ILE A 15 -4.398 1.161 -7.999 1.00 0.39 H new ATOM 0 HA ILE A 15 -5.203 -0.650 -9.140 1.00 0.42 H new ATOM 0 HB ILE A 15 -2.409 -0.963 -10.304 1.00 0.46 H new ATOM 0 HG12 ILE A 15 -4.638 1.030 -10.865 1.00 0.57 H new ATOM 0 HG13 ILE A 15 -2.925 1.344 -10.675 1.00 0.57 H new ATOM 0 HG21 ILE A 15 -3.681 -1.837 -12.241 1.00 0.48 H new ATOM 0 HG22 ILE A 15 -4.028 -2.781 -10.773 1.00 0.48 H new ATOM 0 HG23 ILE A 15 -5.205 -1.581 -11.359 1.00 0.48 H new ATOM 0 HD11 ILE A 15 -3.579 1.461 -13.064 1.00 1.23 H new ATOM 0 HD12 ILE A 15 -2.451 0.111 -12.791 1.00 1.23 H new ATOM 0 HD13 ILE A 15 -4.191 -0.208 -12.983 1.00 1.23 H new ATOM 204 N ARG A 16 -2.649 -2.569 -8.454 1.00 0.50 N ATOM 205 CA ARG A 16 -2.289 -3.789 -7.683 1.00 0.47 C ATOM 206 C ARG A 16 -0.773 -3.841 -7.524 1.00 0.50 C ATOM 207 O ARG A 16 -0.041 -3.209 -8.258 1.00 0.80 O ATOM 208 CB ARG A 16 -2.775 -5.035 -8.426 1.00 0.55 C ATOM 209 CG ARG A 16 -2.282 -5.000 -9.874 1.00 0.68 C ATOM 210 CD ARG A 16 -1.937 -6.421 -10.327 1.00 0.80 C ATOM 211 NE ARG A 16 -0.927 -7.009 -9.403 1.00 1.00 N ATOM 212 CZ ARG A 16 -0.903 -8.302 -9.201 1.00 1.35 C ATOM 213 NH1 ARG A 16 -0.470 -9.100 -10.146 1.00 1.83 N ATOM 214 NH2 ARG A 16 -1.318 -8.793 -8.060 1.00 1.60 N ATOM 0 H ARG A 16 -1.965 -2.277 -9.152 1.00 0.50 H new ATOM 0 HA ARG A 16 -2.763 -3.758 -6.702 1.00 0.47 H new ATOM 0 HB2 ARG A 16 -2.408 -5.933 -7.929 1.00 0.55 H new ATOM 0 HB3 ARG A 16 -3.864 -5.081 -8.404 1.00 0.55 H new ATOM 0 HG2 ARG A 16 -3.050 -4.576 -10.521 1.00 0.68 H new ATOM 0 HG3 ARG A 16 -1.406 -4.357 -9.956 1.00 0.68 H new ATOM 0 HD2 ARG A 16 -2.836 -7.038 -10.340 1.00 0.80 H new ATOM 0 HD3 ARG A 16 -1.547 -6.404 -11.345 1.00 0.80 H new ATOM 0 HE ARG A 16 -0.256 -6.405 -8.929 1.00 1.00 H new ATOM 0 HH11 ARG A 16 -0.153 -8.713 -11.035 1.00 1.83 H new ATOM 0 HH12 ARG A 16 -0.450 -10.108 -9.993 1.00 1.83 H new ATOM 0 HH21 ARG A 16 -1.659 -8.168 -7.330 1.00 1.60 H new ATOM 0 HH22 ARG A 16 -1.300 -9.800 -7.902 1.00 1.60 H new ATOM 228 N CYS A 17 -0.292 -4.584 -6.571 1.00 0.34 N ATOM 229 CA CYS A 17 1.179 -4.665 -6.368 1.00 0.35 C ATOM 230 C CYS A 17 1.670 -6.058 -6.758 1.00 0.36 C ATOM 231 O CYS A 17 0.902 -6.997 -6.797 1.00 0.39 O ATOM 232 CB CYS A 17 1.498 -4.399 -4.898 1.00 0.37 C ATOM 233 SG CYS A 17 0.207 -3.348 -4.186 1.00 0.39 S ATOM 0 H CYS A 17 -0.852 -5.139 -5.924 1.00 0.34 H new ATOM 0 HA CYS A 17 1.678 -3.921 -6.989 1.00 0.35 H new ATOM 0 HB2 CYS A 17 1.559 -5.340 -4.351 1.00 0.37 H new ATOM 0 HB3 CYS A 17 2.470 -3.913 -4.807 1.00 0.37 H new ATOM 238 N PRO A 18 2.943 -6.144 -7.038 1.00 0.40 N ATOM 239 CA PRO A 18 3.587 -7.406 -7.432 1.00 0.44 C ATOM 240 C PRO A 18 3.850 -8.273 -6.198 1.00 0.37 C ATOM 241 O PRO A 18 3.675 -7.837 -5.078 1.00 0.38 O ATOM 242 CB PRO A 18 4.904 -6.953 -8.069 1.00 0.56 C ATOM 243 CG PRO A 18 5.197 -5.541 -7.508 1.00 0.59 C ATOM 244 CD PRO A 18 3.857 -4.984 -6.993 1.00 0.48 C ATOM 0 HA PRO A 18 2.978 -8.008 -8.106 1.00 0.44 H new ATOM 0 HB2 PRO A 18 5.711 -7.643 -7.825 1.00 0.56 H new ATOM 0 HB3 PRO A 18 4.822 -6.930 -9.156 1.00 0.56 H new ATOM 0 HG2 PRO A 18 5.931 -5.589 -6.704 1.00 0.59 H new ATOM 0 HG3 PRO A 18 5.613 -4.896 -8.282 1.00 0.59 H new ATOM 0 HD2 PRO A 18 3.952 -4.590 -5.981 1.00 0.48 H new ATOM 0 HD3 PRO A 18 3.497 -4.168 -7.620 1.00 0.48 H new ATOM 252 N VAL A 19 4.273 -9.491 -6.401 1.00 0.40 N ATOM 253 CA VAL A 19 4.558 -10.397 -5.252 1.00 0.39 C ATOM 254 C VAL A 19 5.622 -9.752 -4.358 1.00 0.40 C ATOM 255 O VAL A 19 6.510 -9.083 -4.847 1.00 0.46 O ATOM 256 CB VAL A 19 5.075 -11.734 -5.801 1.00 0.47 C ATOM 257 CG1 VAL A 19 5.904 -12.466 -4.742 1.00 0.67 C ATOM 258 CG2 VAL A 19 3.885 -12.607 -6.208 1.00 0.77 C ATOM 0 H VAL A 19 4.435 -9.900 -7.321 1.00 0.40 H new ATOM 0 HA VAL A 19 3.655 -10.567 -4.666 1.00 0.39 H new ATOM 0 HB VAL A 19 5.708 -11.538 -6.667 1.00 0.47 H new ATOM 0 HG11 VAL A 19 6.262 -13.411 -5.150 1.00 0.67 H new ATOM 0 HG12 VAL A 19 6.756 -11.849 -4.456 1.00 0.67 H new ATOM 0 HG13 VAL A 19 5.286 -12.660 -3.866 1.00 0.67 H new ATOM 0 HG21 VAL A 19 4.248 -13.558 -6.599 1.00 0.77 H new ATOM 0 HG22 VAL A 19 3.253 -12.789 -5.339 1.00 0.77 H new ATOM 0 HG23 VAL A 19 3.305 -12.096 -6.977 1.00 0.77 H new ATOM 268 N PRO A 20 5.508 -9.975 -3.071 1.00 0.41 N ATOM 269 CA PRO A 20 4.428 -10.786 -2.475 1.00 0.39 C ATOM 270 C PRO A 20 3.130 -9.979 -2.337 1.00 0.35 C ATOM 271 O PRO A 20 2.091 -10.526 -2.029 1.00 0.40 O ATOM 272 CB PRO A 20 4.980 -11.151 -1.095 1.00 0.46 C ATOM 273 CG PRO A 20 6.052 -10.088 -0.756 1.00 0.51 C ATOM 274 CD PRO A 20 6.468 -9.437 -2.089 1.00 0.49 C ATOM 0 HA PRO A 20 4.173 -11.653 -3.084 1.00 0.39 H new ATOM 0 HB2 PRO A 20 4.186 -11.154 -0.348 1.00 0.46 H new ATOM 0 HB3 PRO A 20 5.414 -12.151 -1.103 1.00 0.46 H new ATOM 0 HG2 PRO A 20 5.653 -9.342 -0.069 1.00 0.51 H new ATOM 0 HG3 PRO A 20 6.910 -10.547 -0.265 1.00 0.51 H new ATOM 0 HD2 PRO A 20 6.415 -8.350 -2.035 1.00 0.49 H new ATOM 0 HD3 PRO A 20 7.494 -9.693 -2.354 1.00 0.49 H new ATOM 282 N MET A 21 3.178 -8.689 -2.556 1.00 0.32 N ATOM 283 CA MET A 21 1.945 -7.858 -2.432 1.00 0.31 C ATOM 284 C MET A 21 1.438 -7.916 -0.991 1.00 0.30 C ATOM 285 O MET A 21 0.355 -8.397 -0.722 1.00 0.36 O ATOM 286 CB MET A 21 0.861 -8.386 -3.380 1.00 0.36 C ATOM 287 CG MET A 21 -0.264 -7.354 -3.504 1.00 0.41 C ATOM 288 SD MET A 21 -1.446 -7.898 -4.762 1.00 0.79 S ATOM 289 CE MET A 21 -2.558 -8.803 -3.661 1.00 1.49 C ATOM 0 H MET A 21 4.020 -8.176 -2.816 1.00 0.32 H new ATOM 0 HA MET A 21 2.178 -6.827 -2.697 1.00 0.31 H new ATOM 0 HB2 MET A 21 1.290 -8.590 -4.361 1.00 0.36 H new ATOM 0 HB3 MET A 21 0.463 -9.329 -3.004 1.00 0.36 H new ATOM 0 HG2 MET A 21 -0.768 -7.232 -2.545 1.00 0.41 H new ATOM 0 HG3 MET A 21 0.148 -6.382 -3.773 1.00 0.41 H new ATOM 0 HE1 MET A 21 -3.376 -9.230 -4.241 1.00 1.49 H new ATOM 0 HE2 MET A 21 -2.008 -9.603 -3.166 1.00 1.49 H new ATOM 0 HE3 MET A 21 -2.961 -8.122 -2.911 1.00 1.49 H new ATOM 299 N ARG A 22 2.206 -7.423 -0.060 1.00 0.30 N ATOM 300 CA ARG A 22 1.760 -7.448 1.358 1.00 0.34 C ATOM 301 C ARG A 22 0.989 -6.163 1.651 1.00 0.32 C ATOM 302 O ARG A 22 1.564 -5.150 1.999 1.00 0.35 O ATOM 303 CB ARG A 22 2.980 -7.535 2.280 1.00 0.42 C ATOM 304 CG ARG A 22 2.609 -8.299 3.552 1.00 0.59 C ATOM 305 CD ARG A 22 3.186 -9.713 3.484 1.00 0.75 C ATOM 306 NE ARG A 22 4.673 -9.640 3.423 1.00 0.62 N ATOM 307 CZ ARG A 22 5.388 -10.720 3.590 1.00 0.58 C ATOM 308 NH1 ARG A 22 5.512 -11.576 2.607 1.00 0.87 N ATOM 309 NH2 ARG A 22 5.977 -10.942 4.739 1.00 0.61 N ATOM 0 H ARG A 22 3.122 -7.004 -0.221 1.00 0.30 H new ATOM 0 HA ARG A 22 1.121 -8.314 1.531 1.00 0.34 H new ATOM 0 HB2 ARG A 22 3.800 -8.038 1.768 1.00 0.42 H new ATOM 0 HB3 ARG A 22 3.329 -6.534 2.534 1.00 0.42 H new ATOM 0 HG2 ARG A 22 2.996 -7.778 4.428 1.00 0.59 H new ATOM 0 HG3 ARG A 22 1.525 -8.342 3.660 1.00 0.59 H new ATOM 0 HD2 ARG A 22 2.875 -10.287 4.357 1.00 0.75 H new ATOM 0 HD3 ARG A 22 2.800 -10.233 2.607 1.00 0.75 H new ATOM 0 HE ARG A 22 5.133 -8.746 3.251 1.00 0.62 H new ATOM 0 HH11 ARG A 22 5.051 -11.398 1.715 1.00 0.87 H new ATOM 0 HH12 ARG A 22 6.070 -12.421 2.734 1.00 0.87 H new ATOM 0 HH21 ARG A 22 5.877 -10.272 5.501 1.00 0.61 H new ATOM 0 HH22 ARG A 22 6.536 -11.785 4.871 1.00 0.61 H new ATOM 323 N GLN A 23 -0.306 -6.192 1.500 1.00 0.35 N ATOM 324 CA GLN A 23 -1.113 -4.969 1.757 1.00 0.35 C ATOM 325 C GLN A 23 -1.165 -4.697 3.259 1.00 0.33 C ATOM 326 O GLN A 23 -1.606 -5.521 4.035 1.00 0.50 O ATOM 327 CB GLN A 23 -2.535 -5.167 1.229 1.00 0.44 C ATOM 328 CG GLN A 23 -2.931 -3.966 0.368 1.00 0.64 C ATOM 329 CD GLN A 23 -4.383 -3.585 0.655 1.00 1.01 C ATOM 330 OE1 GLN A 23 -5.347 -4.361 0.240 1.00 1.38 O flip ATOM 331 NE2 GLN A 23 -4.645 -2.567 1.265 1.00 1.39 N flip ATOM 0 H GLN A 23 -0.840 -7.011 1.209 1.00 0.35 H new ATOM 0 HA GLN A 23 -0.652 -4.123 1.248 1.00 0.35 H new ATOM 0 HB2 GLN A 23 -2.592 -6.084 0.642 1.00 0.44 H new ATOM 0 HB3 GLN A 23 -3.231 -5.277 2.061 1.00 0.44 H new ATOM 0 HG2 GLN A 23 -2.275 -3.122 0.580 1.00 0.64 H new ATOM 0 HG3 GLN A 23 -2.810 -4.207 -0.688 1.00 0.64 H new ATOM 0 HE21 GLN A 23 -3.893 -1.959 1.590 1.00 1.39 H new ATOM 0 HE22 GLN A 23 -5.617 -2.320 1.452 1.00 1.39 H new ATOM 340 N ILE A 24 -0.724 -3.543 3.668 1.00 0.27 N ATOM 341 CA ILE A 24 -0.749 -3.197 5.113 1.00 0.31 C ATOM 342 C ILE A 24 -1.475 -1.860 5.295 1.00 0.29 C ATOM 343 O ILE A 24 -1.244 -1.144 6.247 1.00 0.40 O ATOM 344 CB ILE A 24 0.688 -3.073 5.627 1.00 0.38 C ATOM 345 CG1 ILE A 24 1.396 -1.929 4.893 1.00 0.41 C ATOM 346 CG2 ILE A 24 1.436 -4.384 5.370 1.00 0.46 C ATOM 347 CD1 ILE A 24 2.605 -2.473 4.131 1.00 0.65 C ATOM 0 H ILE A 24 -0.344 -2.819 3.058 1.00 0.27 H new ATOM 0 HA ILE A 24 -1.269 -3.975 5.672 1.00 0.31 H new ATOM 0 HB ILE A 24 0.675 -2.865 6.697 1.00 0.38 H new ATOM 0 HG12 ILE A 24 0.706 -1.446 4.201 1.00 0.41 H new ATOM 0 HG13 ILE A 24 1.716 -1.170 5.606 1.00 0.41 H new ATOM 0 HG21 ILE A 24 2.459 -4.297 5.736 1.00 0.46 H new ATOM 0 HG22 ILE A 24 0.933 -5.198 5.891 1.00 0.46 H new ATOM 0 HG23 ILE A 24 1.449 -4.592 4.300 1.00 0.46 H new ATOM 0 HD11 ILE A 24 3.105 -1.656 3.611 1.00 0.65 H new ATOM 0 HD12 ILE A 24 3.299 -2.935 4.833 1.00 0.65 H new ATOM 0 HD13 ILE A 24 2.274 -3.216 3.406 1.00 0.65 H new ATOM 359 N GLY A 25 -2.344 -1.513 4.386 1.00 0.35 N ATOM 360 CA GLY A 25 -3.072 -0.220 4.504 1.00 0.36 C ATOM 361 C GLY A 25 -3.325 0.326 3.102 1.00 0.28 C ATOM 362 O GLY A 25 -3.080 -0.346 2.120 1.00 0.31 O ATOM 0 H GLY A 25 -2.581 -2.071 3.566 1.00 0.35 H new ATOM 0 HA2 GLY A 25 -4.016 -0.364 5.030 1.00 0.36 H new ATOM 0 HA3 GLY A 25 -2.487 0.491 5.087 1.00 0.36 H new ATOM 366 N THR A 26 -3.806 1.531 2.987 1.00 0.31 N ATOM 367 CA THR A 26 -4.063 2.090 1.633 1.00 0.29 C ATOM 368 C THR A 26 -3.602 3.548 1.581 1.00 0.33 C ATOM 369 O THR A 26 -3.299 4.148 2.593 1.00 0.51 O ATOM 370 CB THR A 26 -5.560 2.008 1.331 1.00 0.37 C ATOM 371 OG1 THR A 26 -6.293 2.467 2.460 1.00 0.48 O ATOM 372 CG2 THR A 26 -5.943 0.559 1.026 1.00 0.47 C ATOM 0 H THR A 26 -4.031 2.149 3.766 1.00 0.31 H new ATOM 0 HA THR A 26 -3.510 1.517 0.889 1.00 0.29 H new ATOM 0 HB THR A 26 -5.792 2.631 0.467 1.00 0.37 H new ATOM 0 HG1 THR A 26 -6.845 3.235 2.202 1.00 0.48 H new ATOM 0 HG21 THR A 26 -7.010 0.502 0.811 1.00 0.47 H new ATOM 0 HG22 THR A 26 -5.379 0.208 0.162 1.00 0.47 H new ATOM 0 HG23 THR A 26 -5.713 -0.067 1.888 1.00 0.47 H new ATOM 380 N CYS A 27 -3.549 4.121 0.410 1.00 0.30 N ATOM 381 CA CYS A 27 -3.110 5.538 0.294 1.00 0.35 C ATOM 382 C CYS A 27 -4.128 6.323 -0.534 1.00 0.40 C ATOM 383 O CYS A 27 -4.678 5.822 -1.501 1.00 0.40 O ATOM 384 CB CYS A 27 -1.745 5.597 -0.394 1.00 0.38 C ATOM 385 SG CYS A 27 -0.632 4.385 0.358 1.00 0.42 S ATOM 0 H CYS A 27 -3.791 3.668 -0.471 1.00 0.30 H new ATOM 0 HA CYS A 27 -3.035 5.975 1.290 1.00 0.35 H new ATOM 0 HB2 CYS A 27 -1.854 5.393 -1.459 1.00 0.38 H new ATOM 0 HB3 CYS A 27 -1.324 6.598 -0.303 1.00 0.38 H new ATOM 390 N PHE A 28 -4.374 7.553 -0.158 1.00 0.50 N ATOM 391 CA PHE A 28 -5.347 8.403 -0.904 1.00 0.58 C ATOM 392 C PHE A 28 -6.720 7.734 -0.925 1.00 0.58 C ATOM 393 O PHE A 28 -7.455 7.844 -1.883 1.00 0.60 O ATOM 394 CB PHE A 28 -4.859 8.605 -2.340 1.00 0.58 C ATOM 395 CG PHE A 28 -3.403 9.004 -2.324 1.00 0.57 C ATOM 396 CD1 PHE A 28 -3.028 10.269 -1.857 1.00 0.78 C ATOM 397 CD2 PHE A 28 -2.426 8.107 -2.776 1.00 0.60 C ATOM 398 CE1 PHE A 28 -1.678 10.638 -1.842 1.00 0.88 C ATOM 399 CE2 PHE A 28 -1.077 8.477 -2.760 1.00 0.68 C ATOM 400 CZ PHE A 28 -0.703 9.742 -2.293 1.00 0.79 C ATOM 0 H PHE A 28 -3.936 8.008 0.643 1.00 0.50 H new ATOM 0 HA PHE A 28 -5.427 9.369 -0.405 1.00 0.58 H new ATOM 0 HB2 PHE A 28 -4.989 7.687 -2.913 1.00 0.58 H new ATOM 0 HB3 PHE A 28 -5.453 9.375 -2.833 1.00 0.58 H new ATOM 0 HD1 PHE A 28 -3.781 10.961 -1.508 1.00 0.78 H new ATOM 0 HD2 PHE A 28 -2.714 7.131 -3.137 1.00 0.60 H new ATOM 0 HE1 PHE A 28 -1.389 11.614 -1.482 1.00 0.88 H new ATOM 0 HE2 PHE A 28 -0.324 7.786 -3.108 1.00 0.68 H new ATOM 0 HZ PHE A 28 0.339 10.027 -2.281 1.00 0.79 H new ATOM 410 N GLY A 29 -7.078 7.042 0.120 1.00 0.62 N ATOM 411 CA GLY A 29 -8.405 6.372 0.144 1.00 0.67 C ATOM 412 C GLY A 29 -8.237 4.920 -0.292 1.00 0.61 C ATOM 413 O GLY A 29 -7.377 4.215 0.199 1.00 0.62 O ATOM 0 H GLY A 29 -6.509 6.912 0.957 1.00 0.62 H new ATOM 0 HA2 GLY A 29 -8.831 6.417 1.146 1.00 0.67 H new ATOM 0 HA3 GLY A 29 -9.099 6.887 -0.521 1.00 0.67 H new ATOM 417 N ARG A 30 -9.049 4.459 -1.204 1.00 0.62 N ATOM 418 CA ARG A 30 -8.927 3.048 -1.656 1.00 0.63 C ATOM 419 C ARG A 30 -8.319 2.903 -3.079 1.00 0.59 C ATOM 420 O ARG A 30 -8.258 1.794 -3.569 1.00 0.65 O ATOM 421 CB ARG A 30 -10.314 2.403 -1.649 1.00 0.78 C ATOM 422 CG ARG A 30 -10.306 1.180 -0.728 1.00 0.90 C ATOM 423 CD ARG A 30 -11.112 1.484 0.536 1.00 1.12 C ATOM 424 NE ARG A 30 -10.359 2.443 1.392 1.00 1.19 N ATOM 425 CZ ARG A 30 -10.094 2.139 2.635 1.00 1.17 C ATOM 426 NH1 ARG A 30 -11.045 2.178 3.535 1.00 1.73 N ATOM 427 NH2 ARG A 30 -8.878 1.797 2.979 1.00 1.50 N ATOM 0 H ARG A 30 -9.789 4.998 -1.653 1.00 0.62 H new ATOM 0 HA ARG A 30 -8.246 2.553 -0.964 1.00 0.63 H new ATOM 0 HB2 ARG A 30 -11.059 3.122 -1.309 1.00 0.78 H new ATOM 0 HB3 ARG A 30 -10.594 2.108 -2.660 1.00 0.78 H new ATOM 0 HG2 ARG A 30 -10.732 0.320 -1.245 1.00 0.90 H new ATOM 0 HG3 ARG A 30 -9.282 0.918 -0.464 1.00 0.90 H new ATOM 0 HD2 ARG A 30 -12.082 1.904 0.269 1.00 1.12 H new ATOM 0 HD3 ARG A 30 -11.304 0.563 1.087 1.00 1.12 H new ATOM 0 HE ARG A 30 -10.051 3.336 1.008 1.00 1.19 H new ATOM 0 HH11 ARG A 30 -11.992 2.446 3.265 1.00 1.73 H new ATOM 0 HH12 ARG A 30 -10.839 1.941 4.505 1.00 1.73 H new ATOM 0 HH21 ARG A 30 -8.139 1.768 2.277 1.00 1.50 H new ATOM 0 HH22 ARG A 30 -8.670 1.560 3.949 1.00 1.50 H new ATOM 441 N PRO A 31 -7.873 3.972 -3.728 1.00 0.54 N ATOM 442 CA PRO A 31 -7.287 3.842 -5.073 1.00 0.55 C ATOM 443 C PRO A 31 -5.871 3.273 -4.973 1.00 0.46 C ATOM 444 O PRO A 31 -5.513 2.349 -5.678 1.00 0.57 O ATOM 445 CB PRO A 31 -7.269 5.271 -5.616 1.00 0.58 C ATOM 446 CG PRO A 31 -7.313 6.200 -4.384 1.00 0.55 C ATOM 447 CD PRO A 31 -7.894 5.365 -3.228 1.00 0.55 C ATOM 0 HA PRO A 31 -7.847 3.167 -5.720 1.00 0.55 H new ATOM 0 HB2 PRO A 31 -6.372 5.451 -6.208 1.00 0.58 H new ATOM 0 HB3 PRO A 31 -8.123 5.450 -6.269 1.00 0.58 H new ATOM 0 HG2 PRO A 31 -6.316 6.564 -4.137 1.00 0.55 H new ATOM 0 HG3 PRO A 31 -7.932 7.075 -4.580 1.00 0.55 H new ATOM 0 HD2 PRO A 31 -7.296 5.471 -2.323 1.00 0.55 H new ATOM 0 HD3 PRO A 31 -8.907 5.682 -2.980 1.00 0.55 H new ATOM 455 N VAL A 32 -5.064 3.805 -4.097 1.00 0.35 N ATOM 456 CA VAL A 32 -3.682 3.282 -3.951 1.00 0.29 C ATOM 457 C VAL A 32 -3.628 2.395 -2.707 1.00 0.24 C ATOM 458 O VAL A 32 -4.381 2.586 -1.774 1.00 0.29 O ATOM 459 CB VAL A 32 -2.714 4.456 -3.804 1.00 0.33 C ATOM 460 CG1 VAL A 32 -1.275 3.958 -3.933 1.00 0.36 C ATOM 461 CG2 VAL A 32 -2.997 5.482 -4.904 1.00 0.46 C ATOM 0 H VAL A 32 -5.304 4.579 -3.477 1.00 0.35 H new ATOM 0 HA VAL A 32 -3.399 2.699 -4.827 1.00 0.29 H new ATOM 0 HB VAL A 32 -2.848 4.917 -2.825 1.00 0.33 H new ATOM 0 HG11 VAL A 32 -0.588 4.798 -3.828 1.00 0.36 H new ATOM 0 HG12 VAL A 32 -1.073 3.224 -3.153 1.00 0.36 H new ATOM 0 HG13 VAL A 32 -1.136 3.496 -4.911 1.00 0.36 H new ATOM 0 HG21 VAL A 32 -2.309 6.322 -4.804 1.00 0.46 H new ATOM 0 HG22 VAL A 32 -2.861 5.016 -5.880 1.00 0.46 H new ATOM 0 HG23 VAL A 32 -4.022 5.840 -4.813 1.00 0.46 H new ATOM 471 N LYS A 33 -2.761 1.421 -2.685 1.00 0.26 N ATOM 472 CA LYS A 33 -2.690 0.528 -1.496 1.00 0.27 C ATOM 473 C LYS A 33 -1.271 0.512 -0.932 1.00 0.26 C ATOM 474 O LYS A 33 -0.313 0.790 -1.625 1.00 0.32 O ATOM 475 CB LYS A 33 -3.087 -0.892 -1.900 1.00 0.32 C ATOM 476 CG LYS A 33 -4.550 -0.901 -2.347 1.00 0.37 C ATOM 477 CD LYS A 33 -4.669 -1.594 -3.705 1.00 0.56 C ATOM 478 CE LYS A 33 -5.124 -0.579 -4.756 1.00 0.89 C ATOM 479 NZ LYS A 33 -6.509 -0.125 -4.448 1.00 0.91 N ATOM 0 H LYS A 33 -2.103 1.206 -3.434 1.00 0.26 H new ATOM 0 HA LYS A 33 -3.374 0.901 -0.733 1.00 0.27 H new ATOM 0 HB2 LYS A 33 -2.446 -1.245 -2.708 1.00 0.32 H new ATOM 0 HB3 LYS A 33 -2.947 -1.574 -1.061 1.00 0.32 H new ATOM 0 HG2 LYS A 33 -5.163 -1.418 -1.609 1.00 0.37 H new ATOM 0 HG3 LYS A 33 -4.926 0.120 -2.414 1.00 0.37 H new ATOM 0 HD2 LYS A 33 -3.709 -2.025 -3.991 1.00 0.56 H new ATOM 0 HD3 LYS A 33 -5.382 -2.416 -3.645 1.00 0.56 H new ATOM 0 HE2 LYS A 33 -4.446 0.274 -4.769 1.00 0.89 H new ATOM 0 HE3 LYS A 33 -5.090 -1.029 -5.748 1.00 0.89 H new ATOM 0 HZ1 LYS A 33 -7.084 -0.154 -5.314 1.00 0.91 H new ATOM 0 HZ2 LYS A 33 -6.929 -0.752 -3.732 1.00 0.91 H new ATOM 0 HZ3 LYS A 33 -6.482 0.848 -4.083 1.00 0.91 H new ATOM 493 N CYS A 34 -1.133 0.174 0.319 1.00 0.25 N ATOM 494 CA CYS A 34 0.218 0.121 0.937 1.00 0.27 C ATOM 495 C CYS A 34 0.749 -1.305 0.832 1.00 0.26 C ATOM 496 O CYS A 34 0.434 -2.148 1.646 1.00 0.44 O ATOM 497 CB CYS A 34 0.123 0.505 2.414 1.00 0.31 C ATOM 498 SG CYS A 34 -0.243 2.269 2.566 1.00 0.35 S ATOM 0 H CYS A 34 -1.903 -0.069 0.942 1.00 0.25 H new ATOM 0 HA CYS A 34 0.884 0.814 0.422 1.00 0.27 H new ATOM 0 HB2 CYS A 34 -0.656 -0.081 2.902 1.00 0.31 H new ATOM 0 HB3 CYS A 34 1.060 0.274 2.920 1.00 0.31 H new ATOM 503 N CYS A 35 1.540 -1.592 -0.158 1.00 0.24 N ATOM 504 CA CYS A 35 2.069 -2.974 -0.294 1.00 0.24 C ATOM 505 C CYS A 35 3.517 -3.022 0.188 1.00 0.27 C ATOM 506 O CYS A 35 4.252 -2.061 0.078 1.00 0.39 O ATOM 507 CB CYS A 35 2.004 -3.406 -1.757 1.00 0.29 C ATOM 508 SG CYS A 35 0.285 -3.741 -2.207 1.00 0.37 S ATOM 0 H CYS A 35 1.843 -0.934 -0.876 1.00 0.24 H new ATOM 0 HA CYS A 35 1.465 -3.650 0.311 1.00 0.24 H new ATOM 0 HB2 CYS A 35 2.414 -2.625 -2.397 1.00 0.29 H new ATOM 0 HB3 CYS A 35 2.613 -4.297 -1.912 1.00 0.29 H new ATOM 513 N ARG A 36 3.931 -4.139 0.718 1.00 0.30 N ATOM 514 CA ARG A 36 5.331 -4.266 1.207 1.00 0.33 C ATOM 515 C ARG A 36 5.885 -5.620 0.775 1.00 0.35 C ATOM 516 O ARG A 36 5.153 -6.498 0.365 1.00 0.41 O ATOM 517 CB ARG A 36 5.351 -4.186 2.734 1.00 0.34 C ATOM 518 CG ARG A 36 6.364 -3.131 3.179 1.00 0.48 C ATOM 519 CD ARG A 36 6.252 -2.924 4.690 1.00 0.48 C ATOM 520 NE ARG A 36 6.138 -4.247 5.364 1.00 0.45 N ATOM 521 CZ ARG A 36 5.300 -4.409 6.357 1.00 0.49 C ATOM 522 NH1 ARG A 36 5.073 -3.421 7.191 1.00 0.60 N ATOM 523 NH2 ARG A 36 4.693 -5.557 6.516 1.00 0.58 N ATOM 0 H ARG A 36 3.356 -4.974 0.834 1.00 0.30 H new ATOM 0 HA ARG A 36 5.937 -3.461 0.792 1.00 0.33 H new ATOM 0 HB2 ARG A 36 4.359 -3.933 3.108 1.00 0.34 H new ATOM 0 HB3 ARG A 36 5.612 -5.157 3.156 1.00 0.34 H new ATOM 0 HG2 ARG A 36 7.374 -3.448 2.918 1.00 0.48 H new ATOM 0 HG3 ARG A 36 6.180 -2.192 2.658 1.00 0.48 H new ATOM 0 HD2 ARG A 36 7.126 -2.389 5.061 1.00 0.48 H new ATOM 0 HD3 ARG A 36 5.381 -2.310 4.920 1.00 0.48 H new ATOM 0 HE ARG A 36 6.714 -5.029 5.051 1.00 0.45 H new ATOM 0 HH11 ARG A 36 5.549 -2.528 7.065 1.00 0.60 H new ATOM 0 HH12 ARG A 36 4.420 -3.546 7.965 1.00 0.60 H new ATOM 0 HH21 ARG A 36 4.873 -6.323 5.867 1.00 0.58 H new ATOM 0 HH22 ARG A 36 4.040 -5.686 7.289 1.00 0.58 H new ATOM 537 N SER A 37 7.171 -5.799 0.875 1.00 0.40 N ATOM 538 CA SER A 37 7.772 -7.101 0.485 1.00 0.44 C ATOM 539 C SER A 37 7.829 -8.011 1.715 1.00 0.46 C ATOM 540 O SER A 37 7.812 -9.222 1.606 1.00 0.61 O ATOM 541 CB SER A 37 9.185 -6.865 -0.045 1.00 0.54 C ATOM 542 OG SER A 37 9.400 -5.465 -0.181 1.00 0.64 O ATOM 0 H SER A 37 7.832 -5.098 1.211 1.00 0.40 H new ATOM 0 HA SER A 37 7.169 -7.572 -0.291 1.00 0.44 H new ATOM 0 HB2 SER A 37 9.919 -7.294 0.636 1.00 0.54 H new ATOM 0 HB3 SER A 37 9.314 -7.361 -1.007 1.00 0.54 H new ATOM 0 HG SER A 37 9.701 -5.096 0.675 1.00 0.64 H new ATOM 548 N TRP A 38 7.892 -7.433 2.884 1.00 0.48 N ATOM 549 CA TRP A 38 7.944 -8.251 4.124 1.00 0.51 C ATOM 550 C TRP A 38 6.732 -7.912 4.985 1.00 0.49 C ATOM 551 O TRP A 38 5.898 -7.155 4.519 1.00 0.47 O ATOM 552 CB TRP A 38 9.229 -7.937 4.897 1.00 0.58 C ATOM 553 CG TRP A 38 9.240 -6.493 5.288 1.00 0.55 C ATOM 554 CD1 TRP A 38 8.831 -6.010 6.483 1.00 0.58 C ATOM 555 CD2 TRP A 38 9.676 -5.342 4.509 1.00 0.58 C ATOM 556 NE1 TRP A 38 8.984 -4.636 6.485 1.00 0.60 N ATOM 557 CE2 TRP A 38 9.503 -4.176 5.291 1.00 0.61 C ATOM 558 CE3 TRP A 38 10.199 -5.198 3.212 1.00 0.68 C ATOM 559 CZ2 TRP A 38 9.837 -2.912 4.805 1.00 0.72 C ATOM 560 CZ3 TRP A 38 10.536 -3.927 2.719 1.00 0.79 C ATOM 561 CH2 TRP A 38 10.354 -2.786 3.514 1.00 0.81 C ATOM 562 OXT TRP A 38 6.652 -8.415 6.092 1.00 0.56 O ATOM 0 H TRP A 38 7.910 -6.424 3.031 1.00 0.48 H new ATOM 0 HA TRP A 38 7.934 -9.311 3.869 1.00 0.51 H new ATOM 0 HB2 TRP A 38 9.293 -8.565 5.785 1.00 0.58 H new ATOM 0 HB3 TRP A 38 10.100 -8.164 4.282 1.00 0.58 H new ATOM 0 HD1 TRP A 38 8.448 -6.601 7.302 1.00 0.58 H new ATOM 0 HE1 TRP A 38 8.743 -4.035 7.273 1.00 0.60 H new ATOM 0 HE3 TRP A 38 10.342 -6.070 2.591 1.00 0.68 H new ATOM 0 HZ2 TRP A 38 9.697 -2.037 5.423 1.00 0.72 H new ATOM 0 HZ3 TRP A 38 10.938 -3.828 1.721 1.00 0.79 H new ATOM 0 HH2 TRP A 38 10.613 -1.811 3.128 1.00 0.81 H new TER 573 TRP A 38