USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 278 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+ 179:sc= 0.317 (180deg=0.316) USER MOD Single : A 2 THR OG1 : rot 163:sc= 0.873 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.231 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HE2:sc= -0.0323 K(o=-0.032,f=-1.3) USER MOD Single : A 14 SER OG : rot 180:sc= 0.154 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 1 K(o=1,f=-6.9!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc=-0.00564 K(o=-0.0056,f=-1.5) USER MOD Single : A 40 ASN : amide:sc= 0.0764 K(o=0.076,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.763 -0.906 -9.103 1.00 0.00 N ATOM 2 CA ALA A 1 2.280 -0.745 -7.708 1.00 25.00 C ATOM 3 C ALA A 1 2.184 -2.075 -6.976 1.00 25.00 C ATOM 4 O ALA A 1 1.794 -3.055 -7.591 1.00 25.00 O ATOM 5 CB ALA A 1 1.482 0.367 -6.963 1.00 25.00 C ATOM 0 H1 ALA A 1 1.812 0.007 -9.599 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.341 -1.607 -9.609 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.775 -1.230 -9.072 1.00 0.00 H new ATOM 0 HA ALA A 1 3.326 -0.440 -7.739 1.00 25.00 H new ATOM 0 HB1 ALA A 1 1.868 0.474 -5.949 1.00 25.00 H new ATOM 0 HB2 ALA A 1 1.592 1.312 -7.495 1.00 25.00 H new ATOM 0 HB3 ALA A 1 0.428 0.093 -6.923 1.00 25.00 H new ATOM 13 N THR A 2 2.520 -2.123 -5.691 1.00 25.00 N ATOM 14 CA THR A 2 2.461 -3.378 -4.933 1.00 25.00 C ATOM 15 C THR A 2 1.506 -3.297 -3.745 1.00 25.00 C ATOM 16 O THR A 2 1.173 -2.210 -3.268 1.00 25.00 O ATOM 17 CB THR A 2 3.859 -3.809 -4.424 1.00 25.00 C ATOM 18 OG1 THR A 2 3.745 -5.110 -3.863 1.00 25.00 O ATOM 19 CG2 THR A 2 4.393 -2.862 -3.344 1.00 25.00 C ATOM 0 H THR A 2 2.834 -1.316 -5.152 1.00 25.00 H new ATOM 0 HA THR A 2 2.085 -4.125 -5.633 1.00 25.00 H new ATOM 0 HB THR A 2 4.551 -3.788 -5.266 1.00 25.00 H new ATOM 0 HG1 THR A 2 4.636 -5.511 -3.783 1.00 25.00 H new ATOM 0 HG21 THR A 2 5.375 -3.202 -3.016 1.00 25.00 H new ATOM 0 HG22 THR A 2 4.475 -1.854 -3.752 1.00 25.00 H new ATOM 0 HG23 THR A 2 3.709 -2.855 -2.495 1.00 25.00 H new ATOM 27 N CYS A 3 1.055 -4.464 -3.311 1.00 25.00 N ATOM 28 CA CYS A 3 0.166 -4.633 -2.168 1.00 25.00 C ATOM 29 C CYS A 3 0.962 -5.269 -1.011 1.00 25.00 C ATOM 30 O CYS A 3 0.394 -5.708 -0.010 1.00 25.00 O ATOM 31 CB CYS A 3 -1.004 -5.532 -2.592 1.00 25.00 C ATOM 32 SG CYS A 3 -2.443 -5.505 -1.478 1.00 25.00 S ATOM 0 H CYS A 3 1.304 -5.347 -3.757 1.00 25.00 H new ATOM 0 HA CYS A 3 -0.229 -3.675 -1.832 1.00 25.00 H new ATOM 0 HB2 CYS A 3 -1.330 -5.232 -3.588 1.00 25.00 H new ATOM 0 HB3 CYS A 3 -0.644 -6.558 -2.670 1.00 25.00 H new ATOM 37 N ASP A 4 2.273 -5.364 -1.195 1.00 25.00 N ATOM 38 CA ASP A 4 3.164 -6.010 -0.222 1.00 25.00 C ATOM 39 C ASP A 4 3.242 -5.300 1.121 1.00 25.00 C ATOM 40 O ASP A 4 3.080 -4.089 1.221 1.00 25.00 O ATOM 41 CB ASP A 4 4.597 -6.060 -0.763 1.00 25.00 C ATOM 42 CG ASP A 4 4.772 -7.064 -1.875 1.00 25.00 C ATOM 43 OD1 ASP A 4 4.115 -8.122 -1.829 1.00 25.00 O ATOM 44 OD2 ASP A 4 5.554 -6.781 -2.811 1.00 25.00 O ATOM 0 H ASP A 4 2.753 -4.999 -2.018 1.00 25.00 H new ATOM 0 HA ASP A 4 2.734 -7.000 -0.072 1.00 25.00 H new ATOM 0 HB2 ASP A 4 4.877 -5.071 -1.126 1.00 25.00 H new ATOM 0 HB3 ASP A 4 5.279 -6.305 0.051 1.00 25.00 H new ATOM 49 N LEU A 5 3.614 -6.077 2.132 1.00 25.00 N ATOM 50 CA LEU A 5 3.903 -5.564 3.475 1.00 25.00 C ATOM 51 C LEU A 5 5.363 -5.865 3.749 1.00 25.00 C ATOM 52 O LEU A 5 5.771 -6.363 4.789 1.00 25.00 O ATOM 53 CB LEU A 5 2.985 -6.248 4.511 1.00 25.00 C ATOM 54 CG LEU A 5 2.963 -7.788 4.439 1.00 25.00 C ATOM 55 CD1 LEU A 5 3.085 -8.421 5.817 1.00 25.00 C ATOM 56 CD2 LEU A 5 1.678 -8.278 3.764 1.00 25.00 C ATOM 0 H LEU A 5 3.726 -7.087 2.047 1.00 25.00 H new ATOM 0 HA LEU A 5 3.717 -4.492 3.544 1.00 25.00 H new ATOM 0 HB2 LEU A 5 3.303 -5.950 5.510 1.00 25.00 H new ATOM 0 HB3 LEU A 5 1.969 -5.877 4.376 1.00 25.00 H new ATOM 0 HG LEU A 5 3.825 -8.093 3.846 1.00 25.00 H new ATOM 0 HD11 LEU A 5 3.065 -9.507 5.722 1.00 25.00 H new ATOM 0 HD12 LEU A 5 4.025 -8.114 6.277 1.00 25.00 H new ATOM 0 HD13 LEU A 5 2.253 -8.096 6.441 1.00 25.00 H new ATOM 0 HD21 LEU A 5 1.681 -9.367 3.723 1.00 25.00 H new ATOM 0 HD22 LEU A 5 0.814 -7.939 4.336 1.00 25.00 H new ATOM 0 HD23 LEU A 5 1.623 -7.877 2.752 1.00 25.00 H new ATOM 68 N LEU A 6 6.140 -5.541 2.739 1.00 25.00 N ATOM 69 CA LEU A 6 7.570 -5.838 2.712 1.00 25.00 C ATOM 70 C LEU A 6 8.352 -4.831 3.542 1.00 25.00 C ATOM 71 O LEU A 6 9.356 -5.152 4.161 1.00 25.00 O ATOM 72 CB LEU A 6 8.068 -5.806 1.262 1.00 25.00 C ATOM 73 CG LEU A 6 9.535 -6.205 1.013 1.00 25.00 C ATOM 74 CD1 LEU A 6 9.811 -7.652 1.433 1.00 25.00 C ATOM 75 CD2 LEU A 6 9.853 -6.030 -0.471 1.00 25.00 C ATOM 0 H LEU A 6 5.803 -5.061 1.904 1.00 25.00 H new ATOM 0 HA LEU A 6 7.727 -6.829 3.139 1.00 25.00 H new ATOM 0 HB2 LEU A 6 7.433 -6.467 0.672 1.00 25.00 H new ATOM 0 HB3 LEU A 6 7.922 -4.797 0.877 1.00 25.00 H new ATOM 0 HG LEU A 6 10.172 -5.560 1.618 1.00 25.00 H new ATOM 0 HD11 LEU A 6 10.856 -7.894 1.241 1.00 25.00 H new ATOM 0 HD12 LEU A 6 9.601 -7.769 2.496 1.00 25.00 H new ATOM 0 HD13 LEU A 6 9.172 -8.325 0.861 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.890 -6.310 -0.656 1.00 25.00 H new ATOM 0 HD22 LEU A 6 9.194 -6.666 -1.062 1.00 25.00 H new ATOM 0 HD23 LEU A 6 9.702 -4.988 -0.755 1.00 25.00 H new ATOM 87 N SER A 7 7.879 -3.597 3.535 1.00 25.00 N ATOM 88 CA SER A 7 8.572 -2.494 4.203 1.00 25.00 C ATOM 89 C SER A 7 8.179 -2.306 5.651 1.00 25.00 C ATOM 90 O SER A 7 8.496 -1.299 6.272 1.00 25.00 O ATOM 91 CB SER A 7 8.259 -1.213 3.460 1.00 25.00 C ATOM 92 OG SER A 7 8.506 -1.370 2.071 1.00 25.00 O ATOM 0 H SER A 7 7.011 -3.326 3.072 1.00 25.00 H new ATOM 0 HA SER A 7 9.634 -2.739 4.191 1.00 25.00 H new ATOM 0 HB2 SER A 7 7.217 -0.938 3.621 1.00 25.00 H new ATOM 0 HB3 SER A 7 8.868 -0.399 3.854 1.00 25.00 H new ATOM 0 HG SER A 7 8.297 -0.534 1.605 1.00 25.00 H new ATOM 98 N GLY A 8 7.424 -3.256 6.160 1.00 25.00 N ATOM 99 CA GLY A 8 6.871 -3.149 7.488 1.00 25.00 C ATOM 100 C GLY A 8 5.375 -3.095 7.337 1.00 25.00 C ATOM 101 O GLY A 8 4.750 -3.965 6.741 1.00 25.00 O ATOM 0 H GLY A 8 7.179 -4.116 5.668 1.00 25.00 H new ATOM 0 HA2 GLY A 8 7.167 -4.002 8.099 1.00 25.00 H new ATOM 0 HA3 GLY A 8 7.241 -2.254 7.989 1.00 25.00 H new ATOM 105 N THR A 9 4.809 -2.048 7.900 1.00 25.00 N ATOM 106 CA THR A 9 3.392 -1.788 7.863 1.00 25.00 C ATOM 107 C THR A 9 2.750 -1.841 6.490 1.00 25.00 C ATOM 108 O THR A 9 3.385 -1.766 5.447 1.00 25.00 O ATOM 109 CB THR A 9 3.109 -0.443 8.542 1.00 25.00 C ATOM 110 OG1 THR A 9 2.047 0.265 7.901 1.00 25.00 O ATOM 111 CG2 THR A 9 4.333 0.486 8.580 1.00 25.00 C ATOM 0 H THR A 9 5.338 -1.339 8.408 1.00 25.00 H new ATOM 0 HA THR A 9 2.926 -2.610 8.406 1.00 25.00 H new ATOM 0 HB THR A 9 2.830 -0.705 9.562 1.00 25.00 H new ATOM 0 HG1 THR A 9 1.895 1.116 8.363 1.00 25.00 H new ATOM 0 HG21 THR A 9 4.065 1.420 9.073 1.00 25.00 H new ATOM 0 HG22 THR A 9 5.140 0.003 9.131 1.00 25.00 H new ATOM 0 HG23 THR A 9 4.663 0.695 7.562 1.00 25.00 H new ATOM 119 N GLY A 10 1.439 -2.002 6.554 1.00 25.00 N ATOM 120 CA GLY A 10 0.632 -2.228 5.367 1.00 25.00 C ATOM 121 C GLY A 10 0.131 -3.657 5.320 1.00 25.00 C ATOM 122 O GLY A 10 -0.382 -4.130 4.306 1.00 25.00 O ATOM 0 H GLY A 10 0.907 -1.980 7.424 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -0.214 -1.541 5.361 1.00 25.00 H new ATOM 0 HA3 GLY A 10 1.222 -2.015 4.475 1.00 25.00 H new ATOM 126 N VAL A 11 0.239 -4.334 6.459 1.00 25.00 N ATOM 127 CA VAL A 11 -0.234 -5.708 6.616 1.00 25.00 C ATOM 128 C VAL A 11 -1.714 -5.767 6.294 1.00 25.00 C ATOM 129 O VAL A 11 -2.207 -6.671 5.619 1.00 25.00 O ATOM 130 CB VAL A 11 0.025 -6.196 8.052 1.00 25.00 C ATOM 131 CG1 VAL A 11 -0.375 -7.668 8.222 1.00 25.00 C ATOM 132 CG2 VAL A 11 1.505 -5.990 8.440 1.00 25.00 C ATOM 0 H VAL A 11 0.659 -3.945 7.303 1.00 25.00 H new ATOM 0 HA VAL A 11 0.307 -6.360 5.931 1.00 25.00 H new ATOM 0 HB VAL A 11 -0.596 -5.600 8.721 1.00 25.00 H new ATOM 0 HG11 VAL A 11 -0.180 -7.982 9.247 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -1.436 -7.784 8.003 1.00 25.00 H new ATOM 0 HG13 VAL A 11 0.207 -8.285 7.537 1.00 25.00 H new ATOM 0 HG21 VAL A 11 1.666 -6.342 9.459 1.00 25.00 H new ATOM 0 HG22 VAL A 11 2.142 -6.552 7.757 1.00 25.00 H new ATOM 0 HG23 VAL A 11 1.753 -4.930 8.378 1.00 25.00 H new ATOM 142 N LYS A 12 -2.402 -4.715 6.691 1.00 25.00 N ATOM 143 CA LYS A 12 -3.753 -4.480 6.257 1.00 25.00 C ATOM 144 C LYS A 12 -3.621 -3.972 4.826 1.00 25.00 C ATOM 145 O LYS A 12 -3.205 -2.838 4.601 1.00 25.00 O ATOM 146 CB LYS A 12 -4.391 -3.426 7.149 1.00 25.00 C ATOM 147 CG LYS A 12 -4.728 -3.904 8.575 1.00 25.00 C ATOM 148 CD LYS A 12 -5.839 -4.967 8.600 1.00 25.00 C ATOM 149 CE LYS A 12 -6.227 -5.314 10.042 1.00 25.00 C ATOM 150 NZ LYS A 12 -7.298 -6.376 10.107 1.00 25.00 N ATOM 0 H LYS A 12 -2.035 -4.003 7.323 1.00 25.00 H new ATOM 0 HA LYS A 12 -4.379 -5.371 6.309 1.00 25.00 H new ATOM 0 HB2 LYS A 12 -3.717 -2.572 7.217 1.00 25.00 H new ATOM 0 HB3 LYS A 12 -5.306 -3.073 6.673 1.00 25.00 H new ATOM 0 HG2 LYS A 12 -3.830 -4.313 9.038 1.00 25.00 H new ATOM 0 HG3 LYS A 12 -5.036 -3.049 9.177 1.00 25.00 H new ATOM 0 HD2 LYS A 12 -6.713 -4.599 8.062 1.00 25.00 H new ATOM 0 HD3 LYS A 12 -5.501 -5.865 8.083 1.00 25.00 H new ATOM 0 HE2 LYS A 12 -5.344 -5.658 10.581 1.00 25.00 H new ATOM 0 HE3 LYS A 12 -6.579 -4.415 10.548 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 -7.527 -6.577 11.101 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 -8.151 -6.039 9.616 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 -6.955 -7.244 9.648 1.00 25.00 H new ATOM 164 N HIS A 13 -3.950 -4.827 3.868 1.00 25.00 N ATOM 165 CA HIS A 13 -3.753 -4.543 2.439 1.00 25.00 C ATOM 166 C HIS A 13 -4.525 -3.350 1.871 1.00 25.00 C ATOM 167 O HIS A 13 -4.313 -2.955 0.725 1.00 25.00 O ATOM 168 CB HIS A 13 -4.076 -5.800 1.631 1.00 25.00 C ATOM 169 CG HIS A 13 -2.998 -6.840 1.692 1.00 25.00 C ATOM 170 ND1 HIS A 13 -3.153 -8.149 1.221 1.00 25.00 N ATOM 171 CD2 HIS A 13 -1.716 -6.789 2.147 1.00 25.00 C ATOM 172 CE1 HIS A 13 -2.010 -8.803 1.399 1.00 25.00 C ATOM 173 NE2 HIS A 13 -1.140 -8.002 1.953 1.00 25.00 N ATOM 0 H HIS A 13 -4.363 -5.741 4.052 1.00 25.00 H new ATOM 0 HA HIS A 13 -2.706 -4.253 2.350 1.00 25.00 H new ATOM 0 HB2 HIS A 13 -5.007 -6.230 1.999 1.00 25.00 H new ATOM 0 HB3 HIS A 13 -4.243 -5.521 0.591 1.00 25.00 H new ATOM 0 HD1 HIS A 13 -4.002 -8.536 0.810 1.00 25.00 H new ATOM 0 HD2 HIS A 13 -1.238 -5.927 2.588 1.00 25.00 H new ATOM 0 HE1 HIS A 13 -1.829 -9.833 1.129 1.00 25.00 H new ATOM 182 N SER A 14 -5.331 -2.706 2.700 1.00 25.00 N ATOM 183 CA SER A 14 -5.990 -1.457 2.336 1.00 25.00 C ATOM 184 C SER A 14 -4.982 -0.354 2.055 1.00 25.00 C ATOM 185 O SER A 14 -5.287 0.646 1.419 1.00 25.00 O ATOM 186 CB SER A 14 -6.905 -1.035 3.476 1.00 25.00 C ATOM 187 OG SER A 14 -6.996 -2.086 4.434 1.00 25.00 O ATOM 0 H SER A 14 -5.548 -3.031 3.642 1.00 25.00 H new ATOM 0 HA SER A 14 -6.565 -1.621 1.425 1.00 25.00 H new ATOM 0 HB2 SER A 14 -6.520 -0.132 3.949 1.00 25.00 H new ATOM 0 HB3 SER A 14 -7.896 -0.795 3.090 1.00 25.00 H new ATOM 0 HG SER A 14 -7.585 -1.810 5.167 1.00 25.00 H new ATOM 193 N ALA A 15 -3.761 -0.581 2.501 1.00 25.00 N ATOM 194 CA ALA A 15 -2.656 0.317 2.279 1.00 25.00 C ATOM 195 C ALA A 15 -2.421 0.615 0.796 1.00 25.00 C ATOM 196 O ALA A 15 -2.128 1.744 0.423 1.00 25.00 O ATOM 197 CB ALA A 15 -1.389 -0.255 2.917 1.00 25.00 C ATOM 0 H ALA A 15 -3.510 -1.412 3.037 1.00 25.00 H new ATOM 0 HA ALA A 15 -2.911 1.267 2.750 1.00 25.00 H new ATOM 0 HB1 ALA A 15 -0.556 0.427 2.747 1.00 25.00 H new ATOM 0 HB2 ALA A 15 -1.545 -0.377 3.989 1.00 25.00 H new ATOM 0 HB3 ALA A 15 -1.162 -1.223 2.471 1.00 25.00 H new ATOM 203 N CYS A 16 -2.586 -0.390 -0.047 1.00 25.00 N ATOM 204 CA CYS A 16 -2.436 -0.206 -1.491 1.00 25.00 C ATOM 205 C CYS A 16 -3.471 0.762 -2.026 1.00 25.00 C ATOM 206 O CYS A 16 -3.175 1.665 -2.810 1.00 25.00 O ATOM 207 CB CYS A 16 -2.553 -1.557 -2.208 1.00 25.00 C ATOM 208 SG CYS A 16 -3.510 -1.526 -3.768 1.00 25.00 S ATOM 0 H CYS A 16 -2.823 -1.341 0.236 1.00 25.00 H new ATOM 0 HA CYS A 16 -1.449 0.215 -1.681 1.00 25.00 H new ATOM 0 HB2 CYS A 16 -1.550 -1.925 -2.422 1.00 25.00 H new ATOM 0 HB3 CYS A 16 -3.017 -2.272 -1.529 1.00 25.00 H new ATOM 213 N ALA A 17 -4.685 0.588 -1.551 1.00 25.00 N ATOM 214 CA ALA A 17 -5.798 1.424 -1.973 1.00 25.00 C ATOM 215 C ALA A 17 -5.552 2.859 -1.548 1.00 25.00 C ATOM 216 O ALA A 17 -5.780 3.796 -2.306 1.00 25.00 O ATOM 217 CB ALA A 17 -7.121 0.899 -1.396 1.00 25.00 C ATOM 0 H ALA A 17 -4.932 -0.128 -0.868 1.00 25.00 H new ATOM 0 HA ALA A 17 -5.874 1.390 -3.060 1.00 25.00 H new ATOM 0 HB1 ALA A 17 -7.940 1.539 -1.724 1.00 25.00 H new ATOM 0 HB2 ALA A 17 -7.293 -0.119 -1.747 1.00 25.00 H new ATOM 0 HB3 ALA A 17 -7.070 0.904 -0.307 1.00 25.00 H new ATOM 223 N ALA A 18 -5.041 3.003 -0.342 1.00 25.00 N ATOM 224 CA ALA A 18 -4.731 4.312 0.215 1.00 25.00 C ATOM 225 C ALA A 18 -3.598 4.980 -0.553 1.00 25.00 C ATOM 226 O ALA A 18 -3.623 6.173 -0.802 1.00 25.00 O ATOM 227 CB ALA A 18 -4.377 4.183 1.701 1.00 25.00 C ATOM 0 H ALA A 18 -4.828 2.223 0.280 1.00 25.00 H new ATOM 0 HA ALA A 18 -5.614 4.943 0.119 1.00 25.00 H new ATOM 0 HB1 ALA A 18 -4.147 5.168 2.107 1.00 25.00 H new ATOM 0 HB2 ALA A 18 -5.222 3.756 2.241 1.00 25.00 H new ATOM 0 HB3 ALA A 18 -3.509 3.533 1.813 1.00 25.00 H new ATOM 233 N HIS A 19 -2.621 4.194 -0.962 1.00 25.00 N ATOM 234 CA HIS A 19 -1.495 4.704 -1.704 1.00 25.00 C ATOM 235 C HIS A 19 -1.954 5.307 -3.025 1.00 25.00 C ATOM 236 O HIS A 19 -1.413 6.303 -3.488 1.00 25.00 O ATOM 237 CB HIS A 19 -0.449 3.614 -1.944 1.00 25.00 C ATOM 238 CG HIS A 19 0.879 4.154 -2.374 1.00 25.00 C ATOM 239 ND1 HIS A 19 1.819 4.685 -1.484 1.00 25.00 N ATOM 240 CD2 HIS A 19 1.454 4.283 -3.599 1.00 25.00 C ATOM 241 CE1 HIS A 19 2.876 5.098 -2.174 1.00 25.00 C ATOM 242 NE2 HIS A 19 2.675 4.865 -3.444 1.00 25.00 N ATOM 0 H HIS A 19 -2.589 3.189 -0.788 1.00 25.00 H new ATOM 0 HA HIS A 19 -1.029 5.488 -1.108 1.00 25.00 H new ATOM 0 HB2 HIS A 19 -0.320 3.036 -1.029 1.00 25.00 H new ATOM 0 HB3 HIS A 19 -0.818 2.927 -2.705 1.00 25.00 H new ATOM 0 HD2 HIS A 19 1.016 3.976 -4.537 1.00 25.00 H new ATOM 0 HE1 HIS A 19 3.760 5.553 -1.753 1.00 25.00 H new ATOM 0 HE2 HIS A 19 3.327 5.084 -4.197 1.00 25.00 H new ATOM 251 N CYS A 20 -2.979 4.709 -3.608 1.00 25.00 N ATOM 252 CA CYS A 20 -3.570 5.228 -4.835 1.00 25.00 C ATOM 253 C CYS A 20 -4.420 6.470 -4.549 1.00 25.00 C ATOM 254 O CYS A 20 -4.362 7.445 -5.289 1.00 25.00 O ATOM 255 CB CYS A 20 -4.434 4.160 -5.488 1.00 25.00 C ATOM 256 SG CYS A 20 -3.512 2.662 -5.963 1.00 25.00 S ATOM 0 H CYS A 20 -3.422 3.862 -3.252 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.761 5.507 -5.511 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.233 3.882 -4.801 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.908 4.581 -6.375 1.00 25.00 H new ATOM 261 N LEU A 21 -5.181 6.442 -3.459 1.00 25.00 N ATOM 262 CA LEU A 21 -6.022 7.579 -3.063 1.00 25.00 C ATOM 263 C LEU A 21 -5.175 8.835 -2.854 1.00 25.00 C ATOM 264 O LEU A 21 -5.577 9.930 -3.217 1.00 25.00 O ATOM 265 CB LEU A 21 -6.771 7.268 -1.756 1.00 25.00 C ATOM 266 CG LEU A 21 -8.021 6.377 -1.784 1.00 25.00 C ATOM 267 CD1 LEU A 21 -8.458 6.058 -0.354 1.00 25.00 C ATOM 268 CD2 LEU A 21 -9.172 7.048 -2.519 1.00 25.00 C ATOM 0 H LEU A 21 -5.236 5.642 -2.828 1.00 25.00 H new ATOM 0 HA LEU A 21 -6.738 7.753 -3.866 1.00 25.00 H new ATOM 0 HB2 LEU A 21 -6.057 6.805 -1.075 1.00 25.00 H new ATOM 0 HB3 LEU A 21 -7.061 8.221 -1.313 1.00 25.00 H new ATOM 0 HG LEU A 21 -7.764 5.460 -2.315 1.00 25.00 H new ATOM 0 HD11 LEU A 21 -9.345 5.426 -0.377 1.00 25.00 H new ATOM 0 HD12 LEU A 21 -7.654 5.536 0.164 1.00 25.00 H new ATOM 0 HD13 LEU A 21 -8.687 6.985 0.172 1.00 25.00 H new ATOM 0 HD21 LEU A 21 -10.039 6.387 -2.518 1.00 25.00 H new ATOM 0 HD22 LEU A 21 -9.427 7.982 -2.019 1.00 25.00 H new ATOM 0 HD23 LEU A 21 -8.875 7.256 -3.547 1.00 25.00 H new ATOM 280 N LEU A 22 -3.975 8.658 -2.319 1.00 25.00 N ATOM 281 CA LEU A 22 -3.046 9.772 -2.090 1.00 25.00 C ATOM 282 C LEU A 22 -2.591 10.450 -3.386 1.00 25.00 C ATOM 283 O LEU A 22 -2.162 11.594 -3.364 1.00 25.00 O ATOM 284 CB LEU A 22 -1.809 9.278 -1.328 1.00 25.00 C ATOM 285 CG LEU A 22 -2.004 8.973 0.166 1.00 25.00 C ATOM 286 CD1 LEU A 22 -0.771 8.241 0.702 1.00 25.00 C ATOM 287 CD2 LEU A 22 -2.234 10.251 0.977 1.00 25.00 C ATOM 0 H LEU A 22 -3.614 7.749 -2.031 1.00 25.00 H new ATOM 0 HA LEU A 22 -3.592 10.512 -1.504 1.00 25.00 H new ATOM 0 HB2 LEU A 22 -1.445 8.374 -1.817 1.00 25.00 H new ATOM 0 HB3 LEU A 22 -1.026 10.030 -1.424 1.00 25.00 H new ATOM 0 HG LEU A 22 -2.889 8.345 0.270 1.00 25.00 H new ATOM 0 HD11 LEU A 22 -0.908 8.024 1.761 1.00 25.00 H new ATOM 0 HD12 LEU A 22 -0.636 7.308 0.155 1.00 25.00 H new ATOM 0 HD13 LEU A 22 0.110 8.869 0.571 1.00 25.00 H new ATOM 0 HD21 LEU A 22 -2.368 9.996 2.028 1.00 25.00 H new ATOM 0 HD22 LEU A 22 -1.372 10.910 0.870 1.00 25.00 H new ATOM 0 HD23 LEU A 22 -3.126 10.759 0.611 1.00 25.00 H new ATOM 299 N ARG A 23 -2.709 9.763 -4.516 1.00 25.00 N ATOM 300 CA ARG A 23 -2.361 10.361 -5.813 1.00 25.00 C ATOM 301 C ARG A 23 -3.549 11.098 -6.415 1.00 25.00 C ATOM 302 O ARG A 23 -3.480 11.566 -7.543 1.00 25.00 O ATOM 303 CB ARG A 23 -1.932 9.295 -6.817 1.00 25.00 C ATOM 304 CG ARG A 23 -0.801 8.393 -6.366 1.00 25.00 C ATOM 305 CD ARG A 23 -0.096 7.808 -7.585 1.00 25.00 C ATOM 306 NE ARG A 23 -1.063 7.257 -8.553 1.00 25.00 N ATOM 307 CZ ARG A 23 -0.793 6.908 -9.804 1.00 25.00 C ATOM 308 NH1 ARG A 23 0.411 6.996 -10.316 1.00 25.00 N ATOM 309 NH2 ARG A 23 -1.761 6.469 -10.554 1.00 25.00 N ATOM 0 H ARG A 23 -3.039 8.799 -4.568 1.00 25.00 H new ATOM 0 HA ARG A 23 -1.541 11.053 -5.622 1.00 25.00 H new ATOM 0 HB2 ARG A 23 -2.796 8.674 -7.054 1.00 25.00 H new ATOM 0 HB3 ARG A 23 -1.633 9.790 -7.741 1.00 25.00 H new ATOM 0 HG2 ARG A 23 -0.092 8.957 -5.759 1.00 25.00 H new ATOM 0 HG3 ARG A 23 -1.190 7.591 -5.739 1.00 25.00 H new ATOM 0 HD2 ARG A 23 0.503 8.581 -8.067 1.00 25.00 H new ATOM 0 HD3 ARG A 23 0.591 7.023 -7.268 1.00 25.00 H new ATOM 0 HE ARG A 23 -2.023 7.134 -8.232 1.00 25.00 H new ATOM 0 HH11 ARG A 23 1.183 7.344 -9.747 1.00 25.00 H new ATOM 0 HH12 ARG A 23 0.576 6.717 -11.283 1.00 25.00 H new ATOM 0 HH21 ARG A 23 -2.706 6.398 -10.177 1.00 25.00 H new ATOM 0 HH22 ARG A 23 -1.575 6.195 -11.519 1.00 25.00 H new ATOM 323 N GLY A 24 -4.662 11.120 -5.699 1.00 25.00 N ATOM 324 CA GLY A 24 -5.877 11.717 -6.223 1.00 25.00 C ATOM 325 C GLY A 24 -6.675 10.751 -7.077 1.00 25.00 C ATOM 326 O GLY A 24 -7.601 11.160 -7.774 1.00 25.00 O ATOM 0 H GLY A 24 -4.748 10.733 -4.759 1.00 25.00 H new ATOM 0 HA2 GLY A 24 -6.496 12.061 -5.394 1.00 25.00 H new ATOM 0 HA3 GLY A 24 -5.621 12.595 -6.816 1.00 25.00 H new ATOM 330 N ASN A 25 -6.337 9.465 -7.025 1.00 25.00 N ATOM 331 CA ASN A 25 -7.093 8.449 -7.763 1.00 25.00 C ATOM 332 C ASN A 25 -8.282 8.020 -6.912 1.00 25.00 C ATOM 333 O ASN A 25 -8.303 8.236 -5.711 1.00 25.00 O ATOM 334 CB ASN A 25 -6.243 7.203 -8.065 1.00 25.00 C ATOM 335 CG ASN A 25 -5.086 7.486 -8.989 1.00 25.00 C ATOM 336 OD1 ASN A 25 -3.957 7.085 -8.712 1.00 25.00 O ATOM 337 ND2 ASN A 25 -5.345 8.135 -10.088 1.00 25.00 N ATOM 0 H ASN A 25 -5.552 9.101 -6.485 1.00 25.00 H new ATOM 0 HA ASN A 25 -7.408 8.885 -8.711 1.00 25.00 H new ATOM 0 HB2 ASN A 25 -5.861 6.795 -7.129 1.00 25.00 H new ATOM 0 HB3 ASN A 25 -6.877 6.437 -8.511 1.00 25.00 H new ATOM 0 HD21 ASN A 25 -4.598 8.327 -10.755 1.00 25.00 H new ATOM 0 HD22 ASN A 25 -6.295 8.451 -10.282 1.00 25.00 H new ATOM 344 N ARG A 26 -9.236 7.344 -7.537 1.00 25.00 N ATOM 345 CA ARG A 26 -10.423 6.809 -6.868 1.00 25.00 C ATOM 346 C ARG A 26 -10.088 5.730 -5.838 1.00 25.00 C ATOM 347 O ARG A 26 -10.923 5.375 -5.016 1.00 25.00 O ATOM 348 CB ARG A 26 -11.380 6.245 -7.918 1.00 25.00 C ATOM 349 CG ARG A 26 -12.539 7.175 -8.400 1.00 25.00 C ATOM 350 CD ARG A 26 -12.224 8.686 -8.441 1.00 25.00 C ATOM 351 NE ARG A 26 -11.119 9.038 -9.353 1.00 25.00 N ATOM 352 CZ ARG A 26 -10.364 10.125 -9.246 1.00 25.00 C ATOM 353 NH1 ARG A 26 -10.555 11.019 -8.307 1.00 25.00 N ATOM 354 NH2 ARG A 26 -9.389 10.317 -10.078 1.00 25.00 N ATOM 0 H ARG A 26 -9.211 7.147 -8.537 1.00 25.00 H new ATOM 0 HA ARG A 26 -10.890 7.630 -6.324 1.00 25.00 H new ATOM 0 HB2 ARG A 26 -10.793 5.957 -8.790 1.00 25.00 H new ATOM 0 HB3 ARG A 26 -11.823 5.333 -7.517 1.00 25.00 H new ATOM 0 HG2 ARG A 26 -12.839 6.860 -9.399 1.00 25.00 H new ATOM 0 HG3 ARG A 26 -13.397 7.021 -7.746 1.00 25.00 H new ATOM 0 HD2 ARG A 26 -13.120 9.227 -8.745 1.00 25.00 H new ATOM 0 HD3 ARG A 26 -11.974 9.023 -7.435 1.00 25.00 H new ATOM 0 HE ARG A 26 -10.920 8.399 -10.123 1.00 25.00 H new ATOM 0 HH11 ARG A 26 -11.304 10.892 -7.627 1.00 25.00 H new ATOM 0 HH12 ARG A 26 -9.954 11.842 -8.256 1.00 25.00 H new ATOM 0 HH21 ARG A 26 -9.203 9.634 -10.813 1.00 25.00 H new ATOM 0 HH22 ARG A 26 -8.807 11.151 -9.998 1.00 25.00 H new ATOM 368 N GLY A 27 -8.876 5.195 -5.890 1.00 25.00 N ATOM 369 CA GLY A 27 -8.448 4.191 -4.929 1.00 25.00 C ATOM 370 C GLY A 27 -7.721 3.112 -5.686 1.00 25.00 C ATOM 371 O GLY A 27 -7.375 3.324 -6.836 1.00 25.00 O ATOM 0 H GLY A 27 -8.173 5.440 -6.587 1.00 25.00 H new ATOM 0 HA2 GLY A 27 -7.796 4.635 -4.177 1.00 25.00 H new ATOM 0 HA3 GLY A 27 -9.307 3.776 -4.402 1.00 25.00 H new ATOM 375 N GLY A 28 -7.503 1.959 -5.075 1.00 25.00 N ATOM 376 CA GLY A 28 -6.845 0.855 -5.759 1.00 25.00 C ATOM 377 C GLY A 28 -7.355 -0.470 -5.245 1.00 25.00 C ATOM 378 O GLY A 28 -8.087 -0.494 -4.255 1.00 25.00 O ATOM 0 H GLY A 28 -7.770 1.762 -4.111 1.00 25.00 H new ATOM 0 HA2 GLY A 28 -7.023 0.927 -6.832 1.00 25.00 H new ATOM 0 HA3 GLY A 28 -5.767 0.918 -5.609 1.00 25.00 H new ATOM 382 N TYR A 29 -6.998 -1.561 -5.906 1.00 25.00 N ATOM 383 CA TYR A 29 -7.352 -2.888 -5.466 1.00 25.00 C ATOM 384 C TYR A 29 -6.135 -3.785 -5.627 1.00 25.00 C ATOM 385 O TYR A 29 -5.205 -3.432 -6.353 1.00 25.00 O ATOM 386 CB TYR A 29 -8.568 -3.433 -6.225 1.00 25.00 C ATOM 387 CG TYR A 29 -8.380 -3.544 -7.724 1.00 25.00 C ATOM 388 CD1 TYR A 29 -8.681 -2.456 -8.576 1.00 25.00 C ATOM 389 CD2 TYR A 29 -7.923 -4.746 -8.307 1.00 25.00 C ATOM 390 CE1 TYR A 29 -8.535 -2.574 -9.984 1.00 25.00 C ATOM 391 CE2 TYR A 29 -7.778 -4.862 -9.714 1.00 25.00 C ATOM 392 CZ TYR A 29 -8.090 -3.779 -10.537 1.00 25.00 C ATOM 393 OH TYR A 29 -7.959 -3.904 -11.896 1.00 25.00 O ATOM 0 H TYR A 29 -6.451 -1.543 -6.767 1.00 25.00 H new ATOM 0 HA TYR A 29 -7.645 -2.859 -4.417 1.00 25.00 H new ATOM 0 HB2 TYR A 29 -8.815 -4.418 -5.829 1.00 25.00 H new ATOM 0 HB3 TYR A 29 -9.423 -2.787 -6.026 1.00 25.00 H new ATOM 0 HD1 TYR A 29 -9.026 -1.525 -8.151 1.00 25.00 H new ATOM 0 HD2 TYR A 29 -7.681 -5.587 -7.675 1.00 25.00 H new ATOM 0 HE1 TYR A 29 -8.767 -1.736 -10.625 1.00 25.00 H new ATOM 0 HE2 TYR A 29 -7.427 -5.787 -10.147 1.00 25.00 H new ATOM 0 HH TYR A 29 -7.638 -4.804 -12.112 1.00 25.00 H new ATOM 403 N CYS A 30 -6.117 -4.915 -4.930 1.00 25.00 N ATOM 404 CA CYS A 30 -4.986 -5.835 -4.998 1.00 25.00 C ATOM 405 C CYS A 30 -5.334 -7.108 -5.754 1.00 25.00 C ATOM 406 O CYS A 30 -6.318 -7.773 -5.452 1.00 25.00 O ATOM 407 CB CYS A 30 -4.510 -6.213 -3.594 1.00 25.00 C ATOM 408 SG CYS A 30 -3.955 -4.780 -2.620 1.00 25.00 S ATOM 0 H CYS A 30 -6.871 -5.217 -4.312 1.00 25.00 H new ATOM 0 HA CYS A 30 -4.192 -5.315 -5.534 1.00 25.00 H new ATOM 0 HB2 CYS A 30 -5.321 -6.713 -3.064 1.00 25.00 H new ATOM 0 HB3 CYS A 30 -3.692 -6.929 -3.674 1.00 25.00 H new ATOM 413 N ASN A 31 -4.480 -7.462 -6.702 1.00 25.00 N ATOM 414 CA ASN A 31 -4.597 -8.726 -7.423 1.00 25.00 C ATOM 415 C ASN A 31 -4.011 -9.820 -6.537 1.00 25.00 C ATOM 416 O ASN A 31 -3.220 -9.536 -5.637 1.00 25.00 O ATOM 417 CB ASN A 31 -3.809 -8.674 -8.739 1.00 25.00 C ATOM 418 CG ASN A 31 -4.443 -7.766 -9.760 1.00 25.00 C ATOM 419 OD1 ASN A 31 -5.625 -7.502 -9.715 1.00 25.00 O ATOM 420 ND2 ASN A 31 -3.661 -7.308 -10.697 1.00 25.00 N ATOM 0 H ASN A 31 -3.690 -6.887 -6.994 1.00 25.00 H new ATOM 0 HA ASN A 31 -5.644 -8.921 -7.656 1.00 25.00 H new ATOM 0 HB2 ASN A 31 -2.794 -8.333 -8.537 1.00 25.00 H new ATOM 0 HB3 ASN A 31 -3.732 -9.680 -9.152 1.00 25.00 H new ATOM 0 HD21 ASN A 31 -4.039 -6.704 -11.427 1.00 25.00 H new ATOM 0 HD22 ASN A 31 -2.671 -7.553 -10.700 1.00 25.00 H new ATOM 427 N GLY A 32 -4.329 -11.073 -6.844 1.00 25.00 N ATOM 428 CA GLY A 32 -3.821 -12.206 -6.074 1.00 25.00 C ATOM 429 C GLY A 32 -2.319 -12.457 -6.138 1.00 25.00 C ATOM 430 O GLY A 32 -1.829 -13.377 -5.507 1.00 25.00 O ATOM 0 H GLY A 32 -4.937 -11.331 -7.621 1.00 25.00 H new ATOM 0 HA2 GLY A 32 -4.098 -12.060 -5.030 1.00 25.00 H new ATOM 0 HA3 GLY A 32 -4.332 -13.106 -6.416 1.00 25.00 H new ATOM 434 N ARG A 33 -1.584 -11.627 -6.870 1.00 25.00 N ATOM 435 CA ARG A 33 -0.139 -11.706 -6.943 1.00 25.00 C ATOM 436 C ARG A 33 0.507 -10.516 -6.241 1.00 25.00 C ATOM 437 O ARG A 33 1.625 -10.141 -6.549 1.00 25.00 O ATOM 438 CB ARG A 33 0.350 -11.830 -8.393 1.00 25.00 C ATOM 439 CG ARG A 33 -0.046 -13.145 -9.055 1.00 25.00 C ATOM 440 CD ARG A 33 0.735 -13.356 -10.348 1.00 25.00 C ATOM 441 NE ARG A 33 0.421 -14.655 -10.969 1.00 25.00 N ATOM 442 CZ ARG A 33 1.037 -15.168 -12.030 1.00 25.00 C ATOM 443 NH1 ARG A 33 2.009 -14.539 -12.648 1.00 25.00 N ATOM 444 NH2 ARG A 33 0.670 -16.336 -12.476 1.00 25.00 N ATOM 0 H ARG A 33 -1.983 -10.875 -7.433 1.00 25.00 H new ATOM 0 HA ARG A 33 0.168 -12.613 -6.421 1.00 25.00 H new ATOM 0 HB2 ARG A 33 -0.053 -11.002 -8.977 1.00 25.00 H new ATOM 0 HB3 ARG A 33 1.436 -11.735 -8.412 1.00 25.00 H new ATOM 0 HG2 ARG A 33 0.143 -13.973 -8.372 1.00 25.00 H new ATOM 0 HG3 ARG A 33 -1.115 -13.144 -9.267 1.00 25.00 H new ATOM 0 HD2 ARG A 33 0.504 -12.553 -11.048 1.00 25.00 H new ATOM 0 HD3 ARG A 33 1.804 -13.301 -10.141 1.00 25.00 H new ATOM 0 HE ARG A 33 -0.330 -15.205 -10.551 1.00 25.00 H new ATOM 0 HH11 ARG A 33 2.316 -13.624 -12.317 1.00 25.00 H new ATOM 0 HH12 ARG A 33 2.458 -14.965 -13.459 1.00 25.00 H new ATOM 0 HH21 ARG A 33 -0.082 -16.846 -12.012 1.00 25.00 H new ATOM 0 HH22 ARG A 33 1.135 -16.740 -13.289 1.00 25.00 H new ATOM 458 N ALA A 34 -0.248 -9.922 -5.321 1.00 25.00 N ATOM 459 CA ALA A 34 0.187 -8.800 -4.483 1.00 25.00 C ATOM 460 C ALA A 34 0.520 -7.579 -5.324 1.00 25.00 C ATOM 461 O ALA A 34 1.293 -6.716 -4.938 1.00 25.00 O ATOM 462 CB ALA A 34 1.369 -9.203 -3.573 1.00 25.00 C ATOM 0 H ALA A 34 -1.207 -10.213 -5.130 1.00 25.00 H new ATOM 0 HA ALA A 34 -0.646 -8.531 -3.834 1.00 25.00 H new ATOM 0 HB1 ALA A 34 1.667 -8.349 -2.965 1.00 25.00 H new ATOM 0 HB2 ALA A 34 1.064 -10.023 -2.923 1.00 25.00 H new ATOM 0 HB3 ALA A 34 2.210 -9.522 -4.189 1.00 25.00 H new ATOM 468 N ILE A 35 -0.149 -7.486 -6.456 1.00 25.00 N ATOM 469 CA ILE A 35 -0.006 -6.316 -7.317 1.00 25.00 C ATOM 470 C ILE A 35 -1.124 -5.375 -6.963 1.00 25.00 C ATOM 471 O ILE A 35 -2.251 -5.787 -6.757 1.00 25.00 O ATOM 472 CB ILE A 35 -0.088 -6.651 -8.808 1.00 25.00 C ATOM 473 CG1 ILE A 35 0.941 -7.747 -9.137 1.00 25.00 C ATOM 474 CG2 ILE A 35 0.152 -5.366 -9.686 1.00 25.00 C ATOM 475 CD1 ILE A 35 1.050 -8.069 -10.598 1.00 25.00 C ATOM 0 H ILE A 35 -0.793 -8.197 -6.804 1.00 25.00 H new ATOM 0 HA ILE A 35 0.980 -5.881 -7.153 1.00 25.00 H new ATOM 0 HB ILE A 35 -1.087 -7.020 -9.040 1.00 25.00 H new ATOM 0 HG12 ILE A 35 1.919 -7.433 -8.772 1.00 25.00 H new ATOM 0 HG13 ILE A 35 0.674 -8.654 -8.595 1.00 25.00 H new ATOM 0 HG21 ILE A 35 0.089 -5.630 -10.742 1.00 25.00 H new ATOM 0 HG22 ILE A 35 -0.607 -4.619 -9.453 1.00 25.00 H new ATOM 0 HG23 ILE A 35 1.140 -4.959 -9.472 1.00 25.00 H new ATOM 0 HD11 ILE A 35 1.796 -8.850 -10.744 1.00 25.00 H new ATOM 0 HD12 ILE A 35 0.085 -8.416 -10.967 1.00 25.00 H new ATOM 0 HD13 ILE A 35 1.349 -7.175 -11.146 1.00 25.00 H new ATOM 487 N CYS A 36 -0.789 -4.110 -6.903 1.00 25.00 N ATOM 488 CA CYS A 36 -1.740 -3.045 -6.594 1.00 25.00 C ATOM 489 C CYS A 36 -2.075 -2.309 -7.880 1.00 25.00 C ATOM 490 O CYS A 36 -1.166 -1.861 -8.599 1.00 25.00 O ATOM 491 CB CYS A 36 -1.148 -2.079 -5.571 1.00 25.00 C ATOM 492 SG CYS A 36 -2.242 -0.700 -5.116 1.00 25.00 S ATOM 0 H CYS A 36 0.161 -3.776 -7.068 1.00 25.00 H new ATOM 0 HA CYS A 36 -2.645 -3.475 -6.165 1.00 25.00 H new ATOM 0 HB2 CYS A 36 -0.892 -2.636 -4.670 1.00 25.00 H new ATOM 0 HB3 CYS A 36 -0.218 -1.673 -5.969 1.00 25.00 H new ATOM 497 N VAL A 37 -3.360 -2.193 -8.174 1.00 25.00 N ATOM 498 CA VAL A 37 -3.837 -1.588 -9.394 1.00 25.00 C ATOM 499 C VAL A 37 -4.727 -0.432 -8.995 1.00 25.00 C ATOM 500 O VAL A 37 -5.844 -0.603 -8.510 1.00 25.00 O ATOM 501 CB VAL A 37 -4.633 -2.601 -10.246 1.00 25.00 C ATOM 502 CG1 VAL A 37 -5.109 -1.949 -11.558 1.00 25.00 C ATOM 503 CG2 VAL A 37 -3.773 -3.834 -10.563 1.00 25.00 C ATOM 0 H VAL A 37 -4.105 -2.522 -7.560 1.00 25.00 H new ATOM 0 HA VAL A 37 -2.997 -1.250 -10.000 1.00 25.00 H new ATOM 0 HB VAL A 37 -5.504 -2.915 -9.670 1.00 25.00 H new ATOM 0 HG11 VAL A 37 -5.668 -2.678 -12.145 1.00 25.00 H new ATOM 0 HG12 VAL A 37 -5.751 -1.098 -11.330 1.00 25.00 H new ATOM 0 HG13 VAL A 37 -4.245 -1.609 -12.129 1.00 25.00 H new ATOM 0 HG21 VAL A 37 -4.351 -4.536 -11.164 1.00 25.00 H new ATOM 0 HG22 VAL A 37 -2.886 -3.526 -11.117 1.00 25.00 H new ATOM 0 HG23 VAL A 37 -3.471 -4.316 -9.633 1.00 25.00 H new ATOM 513 N CYS A 38 -4.178 0.753 -9.154 1.00 25.00 N ATOM 514 CA CYS A 38 -4.911 1.983 -8.892 1.00 25.00 C ATOM 515 C CYS A 38 -6.004 2.158 -9.940 1.00 25.00 C ATOM 516 O CYS A 38 -5.851 1.737 -11.087 1.00 25.00 O ATOM 517 CB CYS A 38 -3.973 3.196 -8.936 1.00 25.00 C ATOM 518 SG CYS A 38 -2.612 3.152 -7.719 1.00 25.00 S ATOM 0 H CYS A 38 -3.218 0.896 -9.466 1.00 25.00 H new ATOM 0 HA CYS A 38 -5.353 1.916 -7.898 1.00 25.00 H new ATOM 0 HB2 CYS A 38 -3.546 3.272 -9.936 1.00 25.00 H new ATOM 0 HB3 CYS A 38 -4.561 4.099 -8.771 1.00 25.00 H new ATOM 523 N ARG A 39 -7.085 2.806 -9.547 1.00 25.00 N ATOM 524 CA ARG A 39 -8.170 3.148 -10.443 1.00 25.00 C ATOM 525 C ARG A 39 -7.805 4.500 -11.042 1.00 25.00 C ATOM 526 O ARG A 39 -6.766 5.058 -10.693 1.00 25.00 O ATOM 527 CB ARG A 39 -9.489 3.230 -9.668 1.00 25.00 C ATOM 528 CG ARG A 39 -9.911 1.893 -9.060 1.00 25.00 C ATOM 529 CD ARG A 39 -11.222 2.020 -8.289 1.00 25.00 C ATOM 530 NE ARG A 39 -11.696 0.704 -7.813 1.00 25.00 N ATOM 531 CZ ARG A 39 -11.355 0.129 -6.664 1.00 25.00 C ATOM 532 NH1 ARG A 39 -10.546 0.698 -5.806 1.00 25.00 N ATOM 533 NH2 ARG A 39 -11.838 -1.047 -6.375 1.00 25.00 N ATOM 0 H ARG A 39 -7.234 3.112 -8.586 1.00 25.00 H new ATOM 0 HA ARG A 39 -8.306 2.397 -11.222 1.00 25.00 H new ATOM 0 HB2 ARG A 39 -9.391 3.969 -8.873 1.00 25.00 H new ATOM 0 HB3 ARG A 39 -10.275 3.583 -10.336 1.00 25.00 H new ATOM 0 HG2 ARG A 39 -10.023 1.151 -9.851 1.00 25.00 H new ATOM 0 HG3 ARG A 39 -9.128 1.532 -8.393 1.00 25.00 H new ATOM 0 HD2 ARG A 39 -11.083 2.688 -7.439 1.00 25.00 H new ATOM 0 HD3 ARG A 39 -11.980 2.472 -8.929 1.00 25.00 H new ATOM 0 HE ARG A 39 -12.340 0.193 -8.417 1.00 25.00 H new ATOM 0 HH11 ARG A 39 -10.152 1.617 -6.008 1.00 25.00 H new ATOM 0 HH12 ARG A 39 -10.310 0.222 -4.935 1.00 25.00 H new ATOM 0 HH21 ARG A 39 -12.469 -1.514 -7.027 1.00 25.00 H new ATOM 0 HH22 ARG A 39 -11.585 -1.500 -5.497 1.00 25.00 H new ATOM 547 N ASN A 40 -8.667 5.027 -11.905 1.00 25.00 N ATOM 548 CA ASN A 40 -8.489 6.344 -12.459 1.00 25.00 C ATOM 549 C ASN A 40 -8.425 7.381 -11.349 1.00 25.00 C ATOM 550 O ASN A 40 -7.870 8.463 -11.579 1.00 25.00 O ATOM 551 CB ASN A 40 -9.610 6.693 -13.461 1.00 25.00 C ATOM 552 CG ASN A 40 -10.992 6.734 -12.823 1.00 25.00 C ATOM 553 OD1 ASN A 40 -11.262 7.489 -11.905 1.00 25.00 O ATOM 554 ND2 ASN A 40 -11.878 5.918 -13.327 1.00 25.00 N ATOM 555 OXT ASN A 40 -8.930 7.087 -10.248 1.00 25.00 O ATOM 0 H ASN A 40 -9.504 4.546 -12.233 1.00 25.00 H new ATOM 0 HA ASN A 40 -7.545 6.352 -13.003 1.00 25.00 H new ATOM 0 HB2 ASN A 40 -9.396 7.662 -13.913 1.00 25.00 H new ATOM 0 HB3 ASN A 40 -9.610 5.959 -14.267 1.00 25.00 H new ATOM 0 HD21 ASN A 40 -12.827 5.901 -12.952 1.00 25.00 H new ATOM 0 HD22 ASN A 40 -11.622 5.298 -14.095 1.00 25.00 H new