USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 251 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN : amide:sc= -0.549 K(o=-0.62,f=-1.3) USER MOD Set 1.2: A 9 GLN : amide:sc= -0.0664 X(o=-0.62,f=-0.65) USER MOD Single : A 1 ASP N :NH3+ -153:sc= 0.848 (180deg=0.517) USER MOD Single : A 6 SER OG : rot 78:sc= 0.0431 USER MOD Single : A 11 ASN : amide:sc= 0.471 K(o=0.47,f=-5!) USER MOD Single : A 13 GLN : amide:sc= -0.0151 X(o=-0.015,f=-0.19) USER MOD Single : A 16 HIS : no HD1:sc= -0.513 K(o=-0.51,f=-1.4) USER MOD Single : A 17 ASN : amide:sc= -0.172 K(o=-0.17,f=-1.8!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.175 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.405 K(o=-0.4,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.717 -10.664 -2.285 1.00 0.70 N ATOM 2 CA ASP A 1 -0.242 -10.765 -3.675 1.00 0.56 C ATOM 3 C ASP A 1 0.637 -9.558 -3.968 1.00 0.38 C ATOM 4 O ASP A 1 1.226 -9.049 -3.026 1.00 0.54 O ATOM 5 CB ASP A 1 -1.437 -10.827 -4.632 1.00 0.85 C ATOM 6 CG ASP A 1 -2.107 -9.464 -4.569 1.00 3.09 C ATOM 7 OD1 ASP A 1 -2.413 -9.083 -3.417 1.00 4.49 O ATOM 8 OD2 ASP A 1 -2.032 -8.739 -5.581 1.00 4.13 O ATOM 0 H1 ASP A 1 -0.910 -11.616 -1.914 1.00 0.70 H new ATOM 0 H2 ASP A 1 0.012 -10.206 -1.701 1.00 0.70 H new ATOM 0 H3 ASP A 1 -1.589 -10.098 -2.256 1.00 0.70 H new ATOM 0 HA ASP A 1 0.340 -11.676 -3.816 1.00 0.56 H new ATOM 0 HB2 ASP A 1 -1.111 -11.053 -5.647 1.00 0.85 H new ATOM 0 HB3 ASP A 1 -2.130 -11.615 -4.337 1.00 0.85 H new ATOM 13 N LEU A 2 0.712 -9.085 -5.215 1.00 0.39 N ATOM 14 CA LEU A 2 1.419 -7.862 -5.553 1.00 0.32 C ATOM 15 C LEU A 2 0.826 -6.665 -4.808 1.00 0.28 C ATOM 16 O LEU A 2 1.548 -5.765 -4.380 1.00 0.37 O ATOM 17 CB LEU A 2 1.426 -7.632 -7.071 1.00 0.34 C ATOM 18 CG LEU A 2 1.903 -8.834 -7.904 1.00 0.62 C ATOM 19 CD1 LEU A 2 1.988 -8.414 -9.376 1.00 1.49 C ATOM 20 CD2 LEU A 2 3.272 -9.357 -7.448 1.00 1.35 C ATOM 0 H LEU A 2 0.280 -9.546 -6.016 1.00 0.39 H new ATOM 0 HA LEU A 2 2.455 -7.970 -5.233 1.00 0.32 H new ATOM 0 HB2 LEU A 2 0.418 -7.365 -7.388 1.00 0.34 H new ATOM 0 HB3 LEU A 2 2.066 -6.778 -7.292 1.00 0.34 H new ATOM 0 HG LEU A 2 1.183 -9.641 -7.767 1.00 0.62 H new ATOM 0 HD11 LEU A 2 2.325 -9.259 -9.977 1.00 1.49 H new ATOM 0 HD12 LEU A 2 1.005 -8.094 -9.720 1.00 1.49 H new ATOM 0 HD13 LEU A 2 2.694 -7.590 -9.479 1.00 1.49 H new ATOM 0 HD21 LEU A 2 3.562 -10.205 -8.068 1.00 1.35 H new ATOM 0 HD22 LEU A 2 4.015 -8.565 -7.545 1.00 1.35 H new ATOM 0 HD23 LEU A 2 3.212 -9.673 -6.406 1.00 1.35 H new ATOM 32 N CYS A 3 -0.492 -6.650 -4.632 1.00 0.29 N ATOM 33 CA CYS A 3 -1.132 -5.610 -3.841 1.00 0.27 C ATOM 34 C CYS A 3 -0.654 -5.673 -2.394 1.00 0.27 C ATOM 35 O CYS A 3 0.024 -4.767 -1.916 1.00 0.29 O ATOM 36 CB CYS A 3 -2.653 -5.703 -3.907 1.00 0.36 C ATOM 37 SG CYS A 3 -3.470 -4.470 -2.860 1.00 0.40 S ATOM 0 H CYS A 3 -1.131 -7.341 -5.024 1.00 0.29 H new ATOM 0 HA CYS A 3 -0.845 -4.649 -4.267 1.00 0.27 H new ATOM 0 HB2 CYS A 3 -2.977 -5.571 -4.939 1.00 0.36 H new ATOM 0 HB3 CYS A 3 -2.966 -6.701 -3.600 1.00 0.36 H new ATOM 42 N GLU A 4 -0.969 -6.763 -1.693 1.00 0.31 N ATOM 43 CA GLU A 4 -0.545 -6.885 -0.298 1.00 0.38 C ATOM 44 C GLU A 4 0.965 -6.679 -0.135 1.00 0.32 C ATOM 45 O GLU A 4 1.379 -5.928 0.748 1.00 0.35 O ATOM 46 CB GLU A 4 -1.018 -8.195 0.330 1.00 0.64 C ATOM 47 CG GLU A 4 -0.372 -8.417 1.703 1.00 0.87 C ATOM 48 CD GLU A 4 -1.040 -9.580 2.416 1.00 1.67 C ATOM 49 OE1 GLU A 4 -0.736 -10.722 2.001 1.00 1.78 O ATOM 50 OE2 GLU A 4 -1.855 -9.305 3.318 1.00 3.50 O ATOM 0 H GLU A 4 -1.501 -7.554 -2.055 1.00 0.31 H new ATOM 0 HA GLU A 4 -1.031 -6.079 0.252 1.00 0.38 H new ATOM 0 HB2 GLU A 4 -2.103 -8.181 0.434 1.00 0.64 H new ATOM 0 HB3 GLU A 4 -0.772 -9.027 -0.329 1.00 0.64 H new ATOM 0 HG2 GLU A 4 0.693 -8.617 1.584 1.00 0.87 H new ATOM 0 HG3 GLU A 4 -0.461 -7.513 2.305 1.00 0.87 H new ATOM 57 N GLN A 5 1.801 -7.302 -0.978 1.00 0.30 N ATOM 58 CA GLN A 5 3.247 -7.127 -0.871 1.00 0.35 C ATOM 59 C GLN A 5 3.627 -5.642 -0.871 1.00 0.36 C ATOM 60 O GLN A 5 4.542 -5.248 -0.150 1.00 0.42 O ATOM 61 CB GLN A 5 4.022 -7.982 -1.894 1.00 0.55 C ATOM 62 CG GLN A 5 4.353 -7.315 -3.239 1.00 1.92 C ATOM 63 CD GLN A 5 5.626 -6.475 -3.202 1.00 3.47 C ATOM 64 OE1 GLN A 5 6.712 -7.019 -3.039 1.00 3.76 O ATOM 65 NE2 GLN A 5 5.514 -5.157 -3.343 1.00 5.43 N ATOM 0 H GLN A 5 1.501 -7.922 -1.730 1.00 0.30 H new ATOM 0 HA GLN A 5 3.562 -7.514 0.098 1.00 0.35 H new ATOM 0 HB2 GLN A 5 4.957 -8.301 -1.433 1.00 0.55 H new ATOM 0 HB3 GLN A 5 3.442 -8.883 -2.094 1.00 0.55 H new ATOM 0 HG2 GLN A 5 4.457 -8.086 -4.002 1.00 1.92 H new ATOM 0 HG3 GLN A 5 3.517 -6.682 -3.537 1.00 1.92 H new ATOM 0 HE21 GLN A 5 4.595 -4.735 -3.477 1.00 5.43 H new ATOM 0 HE22 GLN A 5 6.347 -4.569 -3.317 1.00 5.43 H new ATOM 74 N SER A 6 2.905 -4.823 -1.648 1.00 0.35 N ATOM 75 CA SER A 6 3.049 -3.376 -1.657 1.00 0.33 C ATOM 76 C SER A 6 2.681 -2.733 -0.327 1.00 0.29 C ATOM 77 O SER A 6 3.320 -1.768 0.075 1.00 0.40 O ATOM 78 CB SER A 6 2.296 -2.775 -2.840 1.00 0.51 C ATOM 79 OG SER A 6 1.935 -1.446 -2.573 1.00 1.73 O ATOM 0 H SER A 6 2.194 -5.162 -2.296 1.00 0.35 H new ATOM 0 HA SER A 6 4.107 -3.149 -1.789 1.00 0.33 H new ATOM 0 HB2 SER A 6 2.920 -2.816 -3.733 1.00 0.51 H new ATOM 0 HB3 SER A 6 1.403 -3.365 -3.047 1.00 0.51 H new ATOM 0 HG SER A 6 2.715 -0.865 -2.693 1.00 1.73 H new ATOM 85 N ALA A 7 1.685 -3.243 0.380 1.00 0.29 N ATOM 86 CA ALA A 7 1.358 -2.700 1.688 1.00 0.47 C ATOM 87 C ALA A 7 2.472 -3.079 2.658 1.00 0.60 C ATOM 88 O ALA A 7 3.075 -2.236 3.320 1.00 0.78 O ATOM 89 CB ALA A 7 -0.020 -3.191 2.141 1.00 0.49 C ATOM 0 H ALA A 7 1.098 -4.020 0.076 1.00 0.29 H new ATOM 0 HA ALA A 7 1.294 -1.613 1.651 1.00 0.47 H new ATOM 0 HB1 ALA A 7 -0.250 -2.775 3.122 1.00 0.49 H new ATOM 0 HB2 ALA A 7 -0.775 -2.868 1.424 1.00 0.49 H new ATOM 0 HB3 ALA A 7 -0.017 -4.279 2.200 1.00 0.49 H new ATOM 95 N LEU A 8 2.781 -4.370 2.678 1.00 0.59 N ATOM 96 CA LEU A 8 3.720 -5.017 3.560 1.00 0.76 C ATOM 97 C LEU A 8 5.104 -4.368 3.446 1.00 0.83 C ATOM 98 O LEU A 8 5.708 -4.035 4.462 1.00 1.01 O ATOM 99 CB LEU A 8 3.669 -6.508 3.193 1.00 0.81 C ATOM 100 CG LEU A 8 4.928 -7.294 3.519 1.00 1.19 C ATOM 101 CD1 LEU A 8 5.247 -7.282 5.021 1.00 2.55 C ATOM 102 CD2 LEU A 8 4.800 -8.726 2.988 1.00 1.60 C ATOM 0 H LEU A 8 2.348 -5.029 2.031 1.00 0.59 H new ATOM 0 HA LEU A 8 3.471 -4.905 4.615 1.00 0.76 H new ATOM 0 HB2 LEU A 8 2.828 -6.966 3.714 1.00 0.81 H new ATOM 0 HB3 LEU A 8 3.470 -6.597 2.125 1.00 0.81 H new ATOM 0 HG LEU A 8 5.767 -6.807 3.022 1.00 1.19 H new ATOM 0 HD11 LEU A 8 6.155 -7.856 5.205 1.00 2.55 H new ATOM 0 HD12 LEU A 8 5.394 -6.254 5.353 1.00 2.55 H new ATOM 0 HD13 LEU A 8 4.419 -7.727 5.572 1.00 2.55 H new ATOM 0 HD21 LEU A 8 5.706 -9.284 3.225 1.00 1.60 H new ATOM 0 HD22 LEU A 8 3.942 -9.211 3.454 1.00 1.60 H new ATOM 0 HD23 LEU A 8 4.661 -8.702 1.907 1.00 1.60 H new ATOM 114 N GLN A 9 5.612 -4.179 2.224 1.00 0.72 N ATOM 115 CA GLN A 9 6.907 -3.556 1.993 1.00 0.76 C ATOM 116 C GLN A 9 6.770 -2.050 1.768 1.00 0.68 C ATOM 117 O GLN A 9 7.699 -1.426 1.262 1.00 0.77 O ATOM 118 CB GLN A 9 7.572 -4.241 0.798 1.00 0.72 C ATOM 119 CG GLN A 9 8.174 -5.590 1.208 1.00 1.08 C ATOM 120 CD GLN A 9 8.084 -6.587 0.067 1.00 0.97 C ATOM 121 OE1 GLN A 9 9.093 -7.000 -0.495 1.00 2.05 O ATOM 122 NE2 GLN A 9 6.863 -6.958 -0.296 1.00 1.10 N ATOM 0 H GLN A 9 5.131 -4.457 1.369 1.00 0.72 H new ATOM 0 HA GLN A 9 7.532 -3.681 2.877 1.00 0.76 H new ATOM 0 HB2 GLN A 9 6.839 -4.391 0.005 1.00 0.72 H new ATOM 0 HB3 GLN A 9 8.353 -3.598 0.393 1.00 0.72 H new ATOM 0 HG2 GLN A 9 9.216 -5.456 1.499 1.00 1.08 H new ATOM 0 HG3 GLN A 9 7.648 -5.979 2.080 1.00 1.08 H new ATOM 0 HE21 GLN A 9 6.050 -6.590 0.199 1.00 1.10 H new ATOM 0 HE22 GLN A 9 6.737 -7.611 -1.070 1.00 1.10 H new ATOM 131 N CYS A 10 5.636 -1.452 2.148 1.00 0.70 N ATOM 132 CA CYS A 10 5.503 -0.005 2.217 1.00 0.69 C ATOM 133 C CYS A 10 5.719 0.643 0.845 1.00 0.65 C ATOM 134 O CYS A 10 6.205 1.767 0.737 1.00 0.82 O ATOM 135 CB CYS A 10 6.451 0.552 3.294 1.00 0.81 C ATOM 136 SG CYS A 10 6.357 -0.279 4.904 1.00 1.59 S ATOM 0 H CYS A 10 4.792 -1.960 2.414 1.00 0.70 H new ATOM 0 HA CYS A 10 4.484 0.247 2.509 1.00 0.69 H new ATOM 0 HB2 CYS A 10 7.475 0.483 2.926 1.00 0.81 H new ATOM 0 HB3 CYS A 10 6.234 1.611 3.435 1.00 0.81 H new ATOM 141 N ASN A 11 5.354 -0.068 -0.226 1.00 0.56 N ATOM 142 CA ASN A 11 5.638 0.354 -1.581 1.00 0.44 C ATOM 143 C ASN A 11 4.484 1.215 -2.046 1.00 0.41 C ATOM 144 O ASN A 11 3.569 0.717 -2.703 1.00 0.37 O ATOM 145 CB ASN A 11 5.865 -0.844 -2.515 1.00 0.40 C ATOM 146 CG ASN A 11 6.361 -0.412 -3.889 1.00 0.33 C ATOM 147 OD1 ASN A 11 5.824 -0.811 -4.913 1.00 1.25 O ATOM 148 ND2 ASN A 11 7.432 0.377 -3.938 1.00 1.61 N ATOM 0 H ASN A 11 4.852 -0.954 -0.166 1.00 0.56 H new ATOM 0 HA ASN A 11 6.564 0.928 -1.605 1.00 0.44 H new ATOM 0 HB2 ASN A 11 6.590 -1.522 -2.065 1.00 0.40 H new ATOM 0 HB3 ASN A 11 4.934 -1.400 -2.624 1.00 0.40 H new ATOM 0 HD21 ASN A 11 7.817 0.658 -4.840 1.00 1.61 H new ATOM 0 HD22 ASN A 11 7.867 0.700 -3.074 1.00 1.61 H new ATOM 155 N GLU A 12 4.559 2.504 -1.718 1.00 0.47 N ATOM 156 CA GLU A 12 3.683 3.541 -2.244 1.00 0.52 C ATOM 157 C GLU A 12 3.416 3.317 -3.741 1.00 0.45 C ATOM 158 O GLU A 12 2.290 3.468 -4.209 1.00 0.54 O ATOM 159 CB GLU A 12 4.335 4.907 -1.973 1.00 0.66 C ATOM 160 CG GLU A 12 3.609 6.052 -2.694 1.00 1.07 C ATOM 161 CD GLU A 12 3.968 7.435 -2.163 1.00 2.11 C ATOM 162 OE1 GLU A 12 4.405 7.506 -0.989 1.00 2.81 O ATOM 163 OE2 GLU A 12 3.756 8.406 -2.910 1.00 3.29 O ATOM 0 H GLU A 12 5.251 2.862 -1.060 1.00 0.47 H new ATOM 0 HA GLU A 12 2.713 3.507 -1.747 1.00 0.52 H new ATOM 0 HB2 GLU A 12 4.337 5.100 -0.900 1.00 0.66 H new ATOM 0 HB3 GLU A 12 5.376 4.880 -2.294 1.00 0.66 H new ATOM 0 HG2 GLU A 12 3.845 6.008 -3.757 1.00 1.07 H new ATOM 0 HG3 GLU A 12 2.533 5.904 -2.600 1.00 1.07 H new ATOM 170 N GLN A 13 4.459 2.935 -4.490 1.00 0.37 N ATOM 171 CA GLN A 13 4.365 2.752 -5.930 1.00 0.44 C ATOM 172 C GLN A 13 3.308 1.699 -6.201 1.00 0.34 C ATOM 173 O GLN A 13 2.273 1.970 -6.799 1.00 0.31 O ATOM 174 CB GLN A 13 5.744 2.373 -6.502 1.00 0.53 C ATOM 175 CG GLN A 13 5.692 1.457 -7.739 1.00 0.64 C ATOM 176 CD GLN A 13 6.878 1.690 -8.673 1.00 1.24 C ATOM 177 OE1 GLN A 13 7.159 2.819 -9.061 1.00 2.10 O ATOM 178 NE2 GLN A 13 7.573 0.631 -9.076 1.00 2.20 N ATOM 0 H GLN A 13 5.386 2.747 -4.108 1.00 0.37 H new ATOM 0 HA GLN A 13 4.067 3.675 -6.428 1.00 0.44 H new ATOM 0 HB2 GLN A 13 6.278 3.286 -6.764 1.00 0.53 H new ATOM 0 HB3 GLN A 13 6.323 1.878 -5.723 1.00 0.53 H new ATOM 0 HG2 GLN A 13 5.682 0.415 -7.419 1.00 0.64 H new ATOM 0 HG3 GLN A 13 4.763 1.633 -8.282 1.00 0.64 H new ATOM 0 HE21 GLN A 13 7.324 -0.300 -8.742 1.00 2.20 H new ATOM 0 HE22 GLN A 13 8.356 0.749 -9.719 1.00 2.20 H new ATOM 187 N GLY A 14 3.595 0.488 -5.748 1.00 0.31 N ATOM 188 CA GLY A 14 2.745 -0.672 -5.848 1.00 0.27 C ATOM 189 C GLY A 14 1.339 -0.380 -5.335 1.00 0.21 C ATOM 190 O GLY A 14 0.369 -0.841 -5.923 1.00 0.23 O ATOM 0 H GLY A 14 4.476 0.285 -5.277 1.00 0.31 H new ATOM 0 HA2 GLY A 14 2.694 -0.999 -6.887 1.00 0.27 H new ATOM 0 HA3 GLY A 14 3.179 -1.493 -5.277 1.00 0.27 H new ATOM 194 N CYS A 15 1.203 0.414 -4.275 1.00 0.22 N ATOM 195 CA CYS A 15 -0.114 0.790 -3.776 1.00 0.24 C ATOM 196 C CYS A 15 -0.961 1.495 -4.848 1.00 0.26 C ATOM 197 O CYS A 15 -2.184 1.510 -4.752 1.00 0.32 O ATOM 198 CB CYS A 15 -0.021 1.666 -2.527 1.00 0.29 C ATOM 199 SG CYS A 15 0.470 0.896 -0.957 1.00 0.27 S ATOM 0 H CYS A 15 1.984 0.806 -3.749 1.00 0.22 H new ATOM 0 HA CYS A 15 -0.612 -0.142 -3.508 1.00 0.24 H new ATOM 0 HB2 CYS A 15 0.687 2.468 -2.738 1.00 0.29 H new ATOM 0 HB3 CYS A 15 -0.995 2.132 -2.377 1.00 0.29 H new ATOM 204 N HIS A 16 -0.334 2.088 -5.865 1.00 0.25 N ATOM 205 CA HIS A 16 -1.004 2.570 -7.071 1.00 0.26 C ATOM 206 C HIS A 16 -0.908 1.567 -8.229 1.00 0.21 C ATOM 207 O HIS A 16 -1.856 1.412 -8.993 1.00 0.24 O ATOM 208 CB HIS A 16 -0.400 3.916 -7.486 1.00 0.32 C ATOM 209 CG HIS A 16 -0.553 4.985 -6.439 1.00 0.41 C ATOM 210 ND1 HIS A 16 -1.734 5.344 -5.834 1.00 0.88 N ATOM 211 CD2 HIS A 16 0.425 5.823 -5.973 1.00 1.24 C ATOM 212 CE1 HIS A 16 -1.474 6.387 -5.029 1.00 0.63 C ATOM 213 NE2 HIS A 16 -0.177 6.723 -5.090 1.00 1.01 N ATOM 0 H HIS A 16 0.673 2.249 -5.872 1.00 0.25 H new ATOM 0 HA HIS A 16 -2.062 2.691 -6.840 1.00 0.26 H new ATOM 0 HB2 HIS A 16 0.659 3.779 -7.704 1.00 0.32 H new ATOM 0 HB3 HIS A 16 -0.874 4.250 -8.409 1.00 0.32 H new ATOM 0 HD2 HIS A 16 1.471 5.793 -6.240 1.00 1.24 H new ATOM 0 HE1 HIS A 16 -2.209 6.887 -4.416 1.00 0.63 H new ATOM 0 HE2 HIS A 16 0.280 7.486 -4.590 1.00 1.01 H new ATOM 221 N ASN A 17 0.262 0.949 -8.406 1.00 0.20 N ATOM 222 CA ASN A 17 0.619 0.177 -9.594 1.00 0.24 C ATOM 223 C ASN A 17 0.057 -1.244 -9.531 1.00 0.24 C ATOM 224 O ASN A 17 -0.477 -1.756 -10.510 1.00 0.34 O ATOM 225 CB ASN A 17 2.158 0.127 -9.730 1.00 0.34 C ATOM 226 CG ASN A 17 2.699 0.575 -11.086 1.00 0.32 C ATOM 227 OD1 ASN A 17 2.013 1.191 -11.892 1.00 1.45 O ATOM 228 ND2 ASN A 17 3.975 0.295 -11.339 1.00 1.48 N ATOM 0 H ASN A 17 1.005 0.974 -7.708 1.00 0.20 H new ATOM 0 HA ASN A 17 0.183 0.669 -10.464 1.00 0.24 H new ATOM 0 HB2 ASN A 17 2.597 0.755 -8.955 1.00 0.34 H new ATOM 0 HB3 ASN A 17 2.492 -0.893 -9.541 1.00 0.34 H new ATOM 0 HD21 ASN A 17 4.398 0.595 -12.217 1.00 1.48 H new ATOM 0 HD22 ASN A 17 4.530 -0.219 -10.655 1.00 1.48 H new ATOM 235 N PHE A 18 0.254 -1.898 -8.387 1.00 0.19 N ATOM 236 CA PHE A 18 -0.108 -3.279 -8.121 1.00 0.22 C ATOM 237 C PHE A 18 -1.513 -3.353 -7.523 1.00 0.21 C ATOM 238 O PHE A 18 -2.339 -4.131 -7.990 1.00 0.24 O ATOM 239 CB PHE A 18 0.910 -3.901 -7.153 1.00 0.23 C ATOM 240 CG PHE A 18 2.386 -3.828 -7.522 1.00 0.26 C ATOM 241 CD1 PHE A 18 2.811 -3.689 -8.859 1.00 2.05 C ATOM 242 CD2 PHE A 18 3.351 -3.956 -6.505 1.00 2.15 C ATOM 243 CE1 PHE A 18 4.184 -3.593 -9.157 1.00 2.09 C ATOM 244 CE2 PHE A 18 4.719 -3.833 -6.797 1.00 2.15 C ATOM 245 CZ PHE A 18 5.136 -3.645 -8.125 1.00 0.47 C ATOM 0 H PHE A 18 0.694 -1.451 -7.583 1.00 0.19 H new ATOM 0 HA PHE A 18 -0.100 -3.836 -9.058 1.00 0.22 H new ATOM 0 HB2 PHE A 18 0.784 -3.421 -6.183 1.00 0.23 H new ATOM 0 HB3 PHE A 18 0.650 -4.952 -7.025 1.00 0.23 H new ATOM 0 HD1 PHE A 18 2.083 -3.656 -9.656 1.00 2.05 H new ATOM 0 HD2 PHE A 18 3.036 -4.151 -5.490 1.00 2.15 H new ATOM 0 HE1 PHE A 18 4.506 -3.479 -10.182 1.00 2.09 H new ATOM 0 HE2 PHE A 18 5.449 -3.883 -6.002 1.00 2.15 H new ATOM 0 HZ PHE A 18 6.187 -3.541 -8.352 1.00 0.47 H new ATOM 255 N CYS A 19 -1.781 -2.575 -6.469 1.00 0.19 N ATOM 256 CA CYS A 19 -3.104 -2.534 -5.861 1.00 0.20 C ATOM 257 C CYS A 19 -4.076 -1.833 -6.795 1.00 0.19 C ATOM 258 O CYS A 19 -3.732 -0.874 -7.483 1.00 0.22 O ATOM 259 CB CYS A 19 -3.107 -1.816 -4.510 1.00 0.25 C ATOM 260 SG CYS A 19 -2.384 -2.705 -3.114 1.00 0.30 S ATOM 0 H CYS A 19 -1.095 -1.967 -6.023 1.00 0.19 H new ATOM 0 HA CYS A 19 -3.409 -3.566 -5.690 1.00 0.20 H new ATOM 0 HB2 CYS A 19 -2.573 -0.873 -4.625 1.00 0.25 H new ATOM 0 HB3 CYS A 19 -4.139 -1.570 -4.258 1.00 0.25 H new ATOM 265 N SER A 20 -5.311 -2.320 -6.786 1.00 0.21 N ATOM 266 CA SER A 20 -6.429 -1.769 -7.521 1.00 0.21 C ATOM 267 C SER A 20 -6.814 -0.421 -6.904 1.00 0.19 C ATOM 268 O SER A 20 -6.399 -0.120 -5.785 1.00 0.24 O ATOM 269 CB SER A 20 -7.587 -2.783 -7.435 1.00 0.31 C ATOM 270 OG SER A 20 -7.150 -3.994 -6.836 1.00 1.60 O ATOM 0 H SER A 20 -5.565 -3.144 -6.242 1.00 0.21 H new ATOM 0 HA SER A 20 -6.180 -1.597 -8.568 1.00 0.21 H new ATOM 0 HB2 SER A 20 -8.406 -2.359 -6.854 1.00 0.31 H new ATOM 0 HB3 SER A 20 -7.975 -2.985 -8.433 1.00 0.31 H new ATOM 0 HG SER A 20 -7.899 -4.624 -6.789 1.00 1.60 H new ATOM 276 N PRO A 21 -7.646 0.390 -7.572 1.00 0.21 N ATOM 277 CA PRO A 21 -8.089 1.655 -7.014 1.00 0.24 C ATOM 278 C PRO A 21 -8.820 1.494 -5.671 1.00 0.25 C ATOM 279 O PRO A 21 -8.841 2.450 -4.897 1.00 0.27 O ATOM 280 CB PRO A 21 -8.935 2.326 -8.101 1.00 0.32 C ATOM 281 CG PRO A 21 -9.357 1.176 -9.017 1.00 0.35 C ATOM 282 CD PRO A 21 -8.206 0.177 -8.896 1.00 0.27 C ATOM 0 HA PRO A 21 -7.240 2.287 -6.755 1.00 0.24 H new ATOM 0 HB2 PRO A 21 -9.801 2.833 -7.675 1.00 0.32 H new ATOM 0 HB3 PRO A 21 -8.361 3.077 -8.644 1.00 0.32 H new ATOM 0 HG2 PRO A 21 -10.303 0.738 -8.700 1.00 0.35 H new ATOM 0 HG3 PRO A 21 -9.490 1.511 -10.046 1.00 0.35 H new ATOM 0 HD2 PRO A 21 -8.561 -0.847 -9.012 1.00 0.27 H new ATOM 0 HD3 PRO A 21 -7.458 0.345 -9.671 1.00 0.27 H new ATOM 290 N GLU A 22 -9.390 0.318 -5.367 1.00 0.30 N ATOM 291 CA GLU A 22 -10.158 0.155 -4.131 1.00 0.32 C ATOM 292 C GLU A 22 -9.187 -0.037 -2.986 1.00 0.27 C ATOM 293 O GLU A 22 -9.342 0.549 -1.914 1.00 0.30 O ATOM 294 CB GLU A 22 -11.126 -1.039 -4.197 1.00 0.40 C ATOM 295 CG GLU A 22 -12.578 -0.543 -4.235 1.00 0.49 C ATOM 296 CD GLU A 22 -12.824 0.250 -5.526 1.00 2.22 C ATOM 297 OE1 GLU A 22 -12.178 -0.092 -6.546 1.00 3.47 O ATOM 298 OE2 GLU A 22 -13.639 1.193 -5.469 1.00 3.12 O ATOM 0 H GLU A 22 -9.334 -0.517 -5.950 1.00 0.30 H new ATOM 0 HA GLU A 22 -10.764 1.049 -3.984 1.00 0.32 H new ATOM 0 HB2 GLU A 22 -10.916 -1.639 -5.083 1.00 0.40 H new ATOM 0 HB3 GLU A 22 -10.977 -1.685 -3.332 1.00 0.40 H new ATOM 0 HG2 GLU A 22 -13.262 -1.390 -4.182 1.00 0.49 H new ATOM 0 HG3 GLU A 22 -12.780 0.085 -3.368 1.00 0.49 H new ATOM 305 N ASP A 23 -8.187 -0.878 -3.231 1.00 0.24 N ATOM 306 CA ASP A 23 -7.196 -1.189 -2.228 1.00 0.24 C ATOM 307 C ASP A 23 -6.183 -0.060 -2.145 1.00 0.22 C ATOM 308 O ASP A 23 -5.586 0.115 -1.098 1.00 0.29 O ATOM 309 CB ASP A 23 -6.560 -2.555 -2.495 1.00 0.32 C ATOM 310 CG ASP A 23 -7.315 -3.642 -1.744 1.00 0.44 C ATOM 311 OD1 ASP A 23 -7.151 -3.704 -0.507 1.00 1.65 O ATOM 312 OD2 ASP A 23 -8.073 -4.366 -2.425 1.00 1.38 O ATOM 0 H ASP A 23 -8.048 -1.354 -4.122 1.00 0.24 H new ATOM 0 HA ASP A 23 -7.671 -1.268 -1.250 1.00 0.24 H new ATOM 0 HB2 ASP A 23 -6.571 -2.767 -3.564 1.00 0.32 H new ATOM 0 HB3 ASP A 23 -5.516 -2.545 -2.183 1.00 0.32 H new ATOM 317 N LYS A 24 -6.008 0.742 -3.199 1.00 0.19 N ATOM 318 CA LYS A 24 -5.139 1.914 -3.207 1.00 0.18 C ATOM 319 C LYS A 24 -5.150 2.703 -1.887 1.00 0.19 C ATOM 320 O LYS A 24 -4.106 2.780 -1.246 1.00 0.19 O ATOM 321 CB LYS A 24 -5.442 2.779 -4.441 1.00 0.22 C ATOM 322 CG LYS A 24 -4.888 4.209 -4.371 1.00 0.46 C ATOM 323 CD LYS A 24 -5.361 5.004 -5.599 1.00 0.52 C ATOM 324 CE LYS A 24 -5.423 6.521 -5.360 1.00 1.67 C ATOM 325 NZ LYS A 24 -6.646 6.921 -4.627 1.00 2.18 N ATOM 0 H LYS A 24 -6.480 0.587 -4.090 1.00 0.19 H new ATOM 0 HA LYS A 24 -4.110 1.563 -3.286 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -5.031 2.287 -5.323 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -6.522 2.828 -4.577 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -5.226 4.697 -3.457 1.00 0.46 H new ATOM 0 HG3 LYS A 24 -3.799 4.187 -4.337 1.00 0.46 H new ATOM 0 HD2 LYS A 24 -4.689 4.803 -6.433 1.00 0.52 H new ATOM 0 HD3 LYS A 24 -6.349 4.650 -5.893 1.00 0.52 H new ATOM 0 HE2 LYS A 24 -4.544 6.835 -4.796 1.00 1.67 H new ATOM 0 HE3 LYS A 24 -5.389 7.040 -6.318 1.00 1.67 H new ATOM 0 HZ1 LYS A 24 -6.646 7.952 -4.488 1.00 2.18 H new ATOM 0 HZ2 LYS A 24 -7.485 6.646 -5.176 1.00 2.18 H new ATOM 0 HZ3 LYS A 24 -6.667 6.447 -3.702 1.00 2.18 H new ATOM 339 N PRO A 25 -6.261 3.329 -1.459 1.00 0.23 N ATOM 340 CA PRO A 25 -6.289 4.061 -0.201 1.00 0.27 C ATOM 341 C PRO A 25 -6.011 3.117 0.964 1.00 0.28 C ATOM 342 O PRO A 25 -5.224 3.441 1.849 1.00 0.31 O ATOM 343 CB PRO A 25 -7.681 4.689 -0.104 1.00 0.32 C ATOM 344 CG PRO A 25 -8.549 3.813 -1.006 1.00 0.30 C ATOM 345 CD PRO A 25 -7.572 3.331 -2.078 1.00 0.26 C ATOM 0 HA PRO A 25 -5.521 4.833 -0.161 1.00 0.27 H new ATOM 0 HB2 PRO A 25 -8.047 4.690 0.923 1.00 0.32 H new ATOM 0 HB3 PRO A 25 -7.675 5.726 -0.441 1.00 0.32 H new ATOM 0 HG2 PRO A 25 -8.986 2.979 -0.456 1.00 0.30 H new ATOM 0 HG3 PRO A 25 -9.375 4.377 -1.439 1.00 0.30 H new ATOM 0 HD2 PRO A 25 -7.839 2.334 -2.428 1.00 0.26 H new ATOM 0 HD3 PRO A 25 -7.591 3.989 -2.947 1.00 0.26 H new ATOM 353 N GLY A 26 -6.630 1.937 0.949 1.00 0.29 N ATOM 354 CA GLY A 26 -6.386 0.907 1.947 1.00 0.33 C ATOM 355 C GLY A 26 -4.897 0.583 2.103 1.00 0.31 C ATOM 356 O GLY A 26 -4.454 0.209 3.178 1.00 0.39 O ATOM 0 H GLY A 26 -7.315 1.672 0.241 1.00 0.29 H new ATOM 0 HA2 GLY A 26 -6.786 1.234 2.907 1.00 0.33 H new ATOM 0 HA3 GLY A 26 -6.925 0.001 1.669 1.00 0.33 H new ATOM 360 N CYS A 27 -4.134 0.633 1.017 1.00 0.25 N ATOM 361 CA CYS A 27 -2.740 0.246 0.968 1.00 0.24 C ATOM 362 C CYS A 27 -1.935 1.476 1.327 1.00 0.22 C ATOM 363 O CYS A 27 -1.330 1.550 2.382 1.00 0.29 O ATOM 364 CB CYS A 27 -2.413 -0.280 -0.438 1.00 0.23 C ATOM 365 SG CYS A 27 -0.709 -0.812 -0.752 1.00 0.27 S ATOM 0 H CYS A 27 -4.488 0.957 0.117 1.00 0.25 H new ATOM 0 HA CYS A 27 -2.503 -0.556 1.668 1.00 0.24 H new ATOM 0 HB2 CYS A 27 -3.073 -1.123 -0.645 1.00 0.23 H new ATOM 0 HB3 CYS A 27 -2.660 0.502 -1.156 1.00 0.23 H new ATOM 370 N LEU A 28 -1.962 2.469 0.436 1.00 0.19 N ATOM 371 CA LEU A 28 -1.128 3.653 0.513 1.00 0.19 C ATOM 372 C LEU A 28 -1.530 4.481 1.693 1.00 0.19 C ATOM 373 O LEU A 28 -0.687 4.865 2.474 1.00 0.23 O ATOM 374 CB LEU A 28 -1.154 4.460 -0.786 1.00 0.21 C ATOM 375 CG LEU A 28 -1.161 6.003 -0.700 1.00 0.25 C ATOM 376 CD1 LEU A 28 -0.042 6.577 -1.569 1.00 0.34 C ATOM 377 CD2 LEU A 28 -2.524 6.523 -1.161 1.00 0.31 C ATOM 0 H LEU A 28 -2.581 2.465 -0.375 1.00 0.19 H new ATOM 0 HA LEU A 28 -0.094 3.335 0.650 1.00 0.19 H new ATOM 0 HB2 LEU A 28 -0.286 4.166 -1.376 1.00 0.21 H new ATOM 0 HB3 LEU A 28 -2.038 4.156 -1.347 1.00 0.21 H new ATOM 0 HG LEU A 28 -0.989 6.318 0.329 1.00 0.25 H new ATOM 0 HD11 LEU A 28 -0.053 7.665 -1.504 1.00 0.34 H new ATOM 0 HD12 LEU A 28 0.920 6.202 -1.219 1.00 0.34 H new ATOM 0 HD13 LEU A 28 -0.194 6.274 -2.605 1.00 0.34 H new ATOM 0 HD21 LEU A 28 -2.537 7.611 -1.103 1.00 0.31 H new ATOM 0 HD22 LEU A 28 -2.703 6.212 -2.190 1.00 0.31 H new ATOM 0 HD23 LEU A 28 -3.305 6.116 -0.518 1.00 0.31 H new ATOM 389 N GLY A 29 -2.808 4.788 1.808 1.00 0.18 N ATOM 390 CA GLY A 29 -3.317 5.528 2.956 1.00 0.21 C ATOM 391 C GLY A 29 -2.848 4.899 4.273 1.00 0.24 C ATOM 392 O GLY A 29 -2.518 5.616 5.216 1.00 0.30 O ATOM 0 H GLY A 29 -3.518 4.537 1.120 1.00 0.18 H new ATOM 0 HA2 GLY A 29 -2.979 6.563 2.904 1.00 0.21 H new ATOM 0 HA3 GLY A 29 -4.406 5.546 2.926 1.00 0.21 H new ATOM 396 N MET A 30 -2.776 3.563 4.333 1.00 0.24 N ATOM 397 CA MET A 30 -2.226 2.872 5.494 1.00 0.28 C ATOM 398 C MET A 30 -0.697 3.011 5.538 1.00 0.29 C ATOM 399 O MET A 30 -0.148 3.359 6.576 1.00 0.34 O ATOM 400 CB MET A 30 -2.690 1.411 5.520 1.00 0.35 C ATOM 401 CG MET A 30 -4.208 1.284 5.728 1.00 1.15 C ATOM 402 SD MET A 30 -4.889 1.714 7.347 1.00 2.30 S ATOM 403 CE MET A 30 -5.401 0.069 7.904 1.00 2.47 C ATOM 0 H MET A 30 -3.094 2.943 3.588 1.00 0.24 H new ATOM 0 HA MET A 30 -2.608 3.342 6.401 1.00 0.28 H new ATOM 0 HB2 MET A 30 -2.412 0.927 4.584 1.00 0.35 H new ATOM 0 HB3 MET A 30 -2.171 0.881 6.319 1.00 0.35 H new ATOM 0 HG2 MET A 30 -4.699 1.910 4.983 1.00 1.15 H new ATOM 0 HG3 MET A 30 -4.488 0.253 5.512 1.00 1.15 H new ATOM 0 HE1 MET A 30 -5.847 0.143 8.896 1.00 2.47 H new ATOM 0 HE2 MET A 30 -6.132 -0.340 7.207 1.00 2.47 H new ATOM 0 HE3 MET A 30 -4.532 -0.588 7.946 1.00 2.47 H new ATOM 413 N VAL A 31 0.012 2.774 4.431 1.00 0.29 N ATOM 414 CA VAL A 31 1.467 2.889 4.363 1.00 0.34 C ATOM 415 C VAL A 31 1.920 4.289 4.806 1.00 0.33 C ATOM 416 O VAL A 31 2.848 4.436 5.595 1.00 0.39 O ATOM 417 CB VAL A 31 1.983 2.511 2.957 1.00 0.38 C ATOM 418 CG1 VAL A 31 3.456 2.889 2.765 1.00 0.45 C ATOM 419 CG2 VAL A 31 1.841 0.998 2.729 1.00 0.49 C ATOM 0 H VAL A 31 -0.415 2.494 3.548 1.00 0.29 H new ATOM 0 HA VAL A 31 1.911 2.178 5.059 1.00 0.34 H new ATOM 0 HB VAL A 31 1.380 3.067 2.239 1.00 0.38 H new ATOM 0 HG11 VAL A 31 3.777 2.605 1.763 1.00 0.45 H new ATOM 0 HG12 VAL A 31 3.575 3.965 2.893 1.00 0.45 H new ATOM 0 HG13 VAL A 31 4.065 2.366 3.503 1.00 0.45 H new ATOM 0 HG21 VAL A 31 2.208 0.744 1.735 1.00 0.49 H new ATOM 0 HG22 VAL A 31 2.422 0.461 3.479 1.00 0.49 H new ATOM 0 HG23 VAL A 31 0.792 0.714 2.812 1.00 0.49 H new ATOM 429 N TRP A 32 1.247 5.324 4.306 1.00 0.31 N ATOM 430 CA TRP A 32 1.490 6.717 4.628 1.00 0.32 C ATOM 431 C TRP A 32 1.275 6.969 6.116 1.00 0.34 C ATOM 432 O TRP A 32 1.793 7.957 6.626 1.00 0.38 O ATOM 433 CB TRP A 32 0.585 7.626 3.773 1.00 0.33 C ATOM 434 CG TRP A 32 1.139 8.116 2.465 1.00 0.35 C ATOM 435 CD1 TRP A 32 2.175 7.573 1.782 1.00 0.36 C ATOM 436 CD2 TRP A 32 0.594 9.145 1.580 1.00 0.39 C ATOM 437 NE1 TRP A 32 2.397 8.289 0.628 1.00 0.40 N ATOM 438 CE2 TRP A 32 1.431 9.248 0.428 1.00 0.41 C ATOM 439 CE3 TRP A 32 -0.545 9.978 1.616 1.00 0.44 C ATOM 440 CZ2 TRP A 32 1.177 10.159 -0.609 1.00 0.47 C ATOM 441 CZ3 TRP A 32 -0.828 10.873 0.566 1.00 0.50 C ATOM 442 CH2 TRP A 32 0.038 10.974 -0.538 1.00 0.51 C ATOM 0 H TRP A 32 0.486 5.203 3.637 1.00 0.31 H new ATOM 0 HA TRP A 32 2.528 6.955 4.397 1.00 0.32 H new ATOM 0 HB2 TRP A 32 -0.338 7.085 3.567 1.00 0.33 H new ATOM 0 HB3 TRP A 32 0.317 8.496 4.373 1.00 0.33 H new ATOM 0 HD1 TRP A 32 2.741 6.709 2.096 1.00 0.36 H new ATOM 0 HE1 TRP A 32 3.182 8.128 -0.003 1.00 0.40 H new ATOM 0 HE3 TRP A 32 -1.212 9.928 2.464 1.00 0.44 H new ATOM 0 HZ2 TRP A 32 1.850 10.231 -1.451 1.00 0.47 H new ATOM 0 HZ3 TRP A 32 -1.716 11.486 0.609 1.00 0.50 H new ATOM 0 HH2 TRP A 32 -0.174 11.678 -1.329 1.00 0.51 H new ATOM 453 N ASN A 33 0.523 6.112 6.817 1.00 0.34 N ATOM 454 CA ASN A 33 0.347 6.251 8.250 1.00 0.36 C ATOM 455 C ASN A 33 1.625 5.745 8.929 1.00 0.34 C ATOM 456 O ASN A 33 1.908 4.545 8.840 1.00 0.36 O ATOM 457 CB ASN A 33 -0.895 5.475 8.706 1.00 0.41 C ATOM 458 CG ASN A 33 -1.223 5.746 10.167 1.00 0.49 C ATOM 459 OD1 ASN A 33 -0.357 6.102 10.956 1.00 0.91 O ATOM 460 ND2 ASN A 33 -2.493 5.616 10.534 1.00 1.32 N ATOM 0 H ASN A 33 0.031 5.318 6.407 1.00 0.34 H new ATOM 0 HA ASN A 33 0.185 7.293 8.527 1.00 0.36 H new ATOM 0 HB2 ASN A 33 -1.746 5.753 8.084 1.00 0.41 H new ATOM 0 HB3 ASN A 33 -0.730 4.407 8.562 1.00 0.41 H new ATOM 0 HD21 ASN A 33 -2.769 5.815 11.496 1.00 1.32 H new ATOM 0 HD22 ASN A 33 -3.192 5.318 9.854 1.00 1.32 H new ATOM 467 N PRO A 34 2.408 6.620 9.591 1.00 0.39 N ATOM 468 CA PRO A 34 3.716 6.282 10.143 1.00 0.46 C ATOM 469 C PRO A 34 3.564 5.476 11.442 1.00 0.50 C ATOM 470 O PRO A 34 3.971 5.913 12.516 1.00 1.63 O ATOM 471 CB PRO A 34 4.400 7.638 10.354 1.00 0.65 C ATOM 472 CG PRO A 34 3.235 8.563 10.704 1.00 0.61 C ATOM 473 CD PRO A 34 2.110 8.030 9.821 1.00 0.46 C ATOM 0 HA PRO A 34 4.309 5.643 9.489 1.00 0.46 H new ATOM 0 HB2 PRO A 34 5.137 7.597 11.156 1.00 0.65 H new ATOM 0 HB3 PRO A 34 4.923 7.970 9.457 1.00 0.65 H new ATOM 0 HG2 PRO A 34 2.979 8.510 11.762 1.00 0.61 H new ATOM 0 HG3 PRO A 34 3.465 9.605 10.483 1.00 0.61 H new ATOM 0 HD2 PRO A 34 1.142 8.149 10.309 1.00 0.46 H new ATOM 0 HD3 PRO A 34 2.062 8.577 8.879 1.00 0.46 H new ATOM 481 N GLU A 35 2.927 4.311 11.330 1.00 1.10 N ATOM 482 CA GLU A 35 2.453 3.472 12.418 1.00 0.92 C ATOM 483 C GLU A 35 2.312 2.047 11.879 1.00 0.86 C ATOM 484 O GLU A 35 2.849 1.099 12.447 1.00 1.06 O ATOM 485 CB GLU A 35 1.112 4.025 12.934 1.00 0.91 C ATOM 486 CG GLU A 35 0.636 3.323 14.216 1.00 1.66 C ATOM 487 CD GLU A 35 0.336 4.322 15.328 1.00 1.85 C ATOM 488 OE1 GLU A 35 -0.668 5.051 15.176 1.00 2.52 O ATOM 489 OE2 GLU A 35 1.114 4.336 16.306 1.00 3.09 O ATOM 0 H GLU A 35 2.717 3.907 10.417 1.00 1.10 H new ATOM 0 HA GLU A 35 3.150 3.466 13.256 1.00 0.92 H new ATOM 0 HB2 GLU A 35 1.214 5.093 13.126 1.00 0.91 H new ATOM 0 HB3 GLU A 35 0.354 3.911 12.159 1.00 0.91 H new ATOM 0 HG2 GLU A 35 -0.259 2.739 14.000 1.00 1.66 H new ATOM 0 HG3 GLU A 35 1.400 2.623 14.553 1.00 1.66 H new ATOM 496 N LEU A 36 1.627 1.913 10.734 1.00 0.76 N ATOM 497 CA LEU A 36 1.526 0.655 10.002 1.00 0.89 C ATOM 498 C LEU A 36 2.753 0.430 9.119 1.00 1.00 C ATOM 499 O LEU A 36 3.178 -0.712 8.961 1.00 1.40 O ATOM 500 CB LEU A 36 0.232 0.611 9.182 1.00 0.91 C ATOM 501 CG LEU A 36 -1.025 0.533 10.063 1.00 0.92 C ATOM 502 CD1 LEU A 36 -2.253 0.688 9.169 1.00 1.28 C ATOM 503 CD2 LEU A 36 -1.135 -0.805 10.811 1.00 1.60 C ATOM 0 H LEU A 36 1.126 2.684 10.292 1.00 0.76 H new ATOM 0 HA LEU A 36 1.493 -0.159 10.726 1.00 0.89 H new ATOM 0 HB2 LEU A 36 0.175 1.499 8.552 1.00 0.91 H new ATOM 0 HB3 LEU A 36 0.258 -0.251 8.516 1.00 0.91 H new ATOM 0 HG LEU A 36 -0.961 1.328 10.806 1.00 0.92 H new ATOM 0 HD11 LEU A 36 -3.155 0.635 9.778 1.00 1.28 H new ATOM 0 HD12 LEU A 36 -2.214 1.652 8.661 1.00 1.28 H new ATOM 0 HD13 LEU A 36 -2.267 -0.112 8.429 1.00 1.28 H new ATOM 0 HD21 LEU A 36 -2.040 -0.809 11.419 1.00 1.60 H new ATOM 0 HD22 LEU A 36 -1.178 -1.622 10.091 1.00 1.60 H new ATOM 0 HD23 LEU A 36 -0.265 -0.935 11.455 1.00 1.60 H new ATOM 515 N CYS A 37 3.355 1.500 8.588 1.00 0.70 N ATOM 516 CA CYS A 37 4.667 1.436 7.939 1.00 0.71 C ATOM 517 C CYS A 37 5.569 2.511 8.547 1.00 0.73 C ATOM 518 O CYS A 37 5.740 3.574 7.952 1.00 0.80 O ATOM 519 CB CYS A 37 4.513 1.595 6.423 1.00 0.75 C ATOM 520 SG CYS A 37 4.396 0.043 5.507 1.00 1.97 S ATOM 0 H CYS A 37 2.946 2.434 8.597 1.00 0.70 H new ATOM 0 HA CYS A 37 5.131 0.465 8.109 1.00 0.71 H new ATOM 0 HB2 CYS A 37 3.620 2.187 6.223 1.00 0.75 H new ATOM 0 HB3 CYS A 37 5.363 2.162 6.043 1.00 0.75 H new ATOM 525 N PRO A 38 6.107 2.268 9.751 1.00 1.12 N ATOM 526 CA PRO A 38 7.088 3.141 10.363 1.00 1.41 C ATOM 527 C PRO A 38 8.480 2.837 9.797 1.00 1.92 C ATOM 528 O PRO A 38 9.381 3.642 10.018 1.00 2.46 O ATOM 529 CB PRO A 38 7.004 2.819 11.854 1.00 1.88 C ATOM 530 CG PRO A 38 6.690 1.321 11.864 1.00 2.14 C ATOM 531 CD PRO A 38 5.866 1.106 10.592 1.00 1.55 C ATOM 0 HA PRO A 38 6.904 4.198 10.170 1.00 1.41 H new ATOM 0 HB2 PRO A 38 7.940 3.039 12.368 1.00 1.88 H new ATOM 0 HB3 PRO A 38 6.225 3.398 12.349 1.00 1.88 H new ATOM 0 HG2 PRO A 38 7.601 0.722 11.855 1.00 2.14 H new ATOM 0 HG3 PRO A 38 6.130 1.037 12.755 1.00 2.14 H new ATOM 0 HD2 PRO A 38 6.166 0.189 10.084 1.00 1.55 H new ATOM 0 HD3 PRO A 38 4.806 1.008 10.827 1.00 1.55 H new TER 539 PRO A 38