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+ -115:sc= 0.157 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 167:sc= 1.07 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.143 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HE2:sc= -0.0733 X(o=-0.073,f=-0.13) USER MOD Single : A 14 SER OG : rot 180:sc= 0.135 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 1.21 K(o=1.2,f=-7.4!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.098 K(o=-0.098,f=-1.9!) USER MOD Single : A 40 ASN : amide:sc= -0.138 K(o=-0.14,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.580 -0.861 -8.646 1.00 0.00 N ATOM 2 CA ALA A 1 2.658 -0.711 -7.162 1.00 25.00 C ATOM 3 C ALA A 1 2.396 -2.050 -6.500 1.00 25.00 C ATOM 4 O ALA A 1 1.945 -2.965 -7.174 1.00 25.00 O ATOM 5 CB ALA A 1 1.637 0.356 -6.674 1.00 25.00 C ATOM 0 H1 ALA A 1 3.515 -0.676 -9.063 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.281 -1.829 -8.882 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.890 -0.183 -9.028 1.00 0.00 H new ATOM 0 HA ALA A 1 3.657 -0.374 -6.886 1.00 25.00 H new ATOM 0 HB1 ALA A 1 1.704 0.455 -5.591 1.00 25.00 H new ATOM 0 HB2 ALA A 1 1.862 1.315 -7.141 1.00 25.00 H new ATOM 0 HB3 ALA A 1 0.628 0.047 -6.948 1.00 25.00 H new ATOM 13 N THR A 2 2.679 -2.179 -5.209 1.00 25.00 N ATOM 14 CA THR A 2 2.516 -3.456 -4.510 1.00 25.00 C ATOM 15 C THR A 2 1.485 -3.368 -3.385 1.00 25.00 C ATOM 16 O THR A 2 1.106 -2.275 -2.956 1.00 25.00 O ATOM 17 CB THR A 2 3.869 -3.963 -3.930 1.00 25.00 C ATOM 18 OG1 THR A 2 3.678 -5.275 -3.410 1.00 25.00 O ATOM 19 CG2 THR A 2 4.384 -3.063 -2.804 1.00 25.00 C ATOM 0 H THR A 2 3.022 -1.418 -4.622 1.00 25.00 H new ATOM 0 HA THR A 2 2.156 -4.167 -5.254 1.00 25.00 H new ATOM 0 HB THR A 2 4.605 -3.955 -4.734 1.00 25.00 H new ATOM 0 HG1 THR A 2 4.550 -5.689 -3.237 1.00 25.00 H new ATOM 0 HG21 THR A 2 5.330 -3.454 -2.429 1.00 25.00 H new ATOM 0 HG22 THR A 2 4.535 -2.053 -3.186 1.00 25.00 H new ATOM 0 HG23 THR A 2 3.655 -3.040 -1.994 1.00 25.00 H new ATOM 27 N CYS A 3 1.030 -4.532 -2.949 1.00 25.00 N ATOM 28 CA CYS A 3 0.072 -4.692 -1.863 1.00 25.00 C ATOM 29 C CYS A 3 0.810 -5.285 -0.647 1.00 25.00 C ATOM 30 O CYS A 3 0.204 -5.602 0.378 1.00 25.00 O ATOM 31 CB CYS A 3 -1.046 -5.634 -2.334 1.00 25.00 C ATOM 32 SG CYS A 3 -2.517 -5.695 -1.263 1.00 25.00 S ATOM 0 H CYS A 3 1.326 -5.421 -3.353 1.00 25.00 H new ATOM 0 HA CYS A 3 -0.368 -3.736 -1.580 1.00 25.00 H new ATOM 0 HB2 CYS A 3 -1.357 -5.330 -3.333 1.00 25.00 H new ATOM 0 HB3 CYS A 3 -0.638 -6.641 -2.420 1.00 25.00 H new ATOM 37 N ASP A 4 2.118 -5.463 -0.794 1.00 25.00 N ATOM 38 CA ASP A 4 2.957 -6.068 0.247 1.00 25.00 C ATOM 39 C ASP A 4 3.027 -5.253 1.526 1.00 25.00 C ATOM 40 O ASP A 4 2.950 -4.028 1.511 1.00 25.00 O ATOM 41 CB ASP A 4 4.403 -6.207 -0.242 1.00 25.00 C ATOM 42 CG ASP A 4 4.558 -7.248 -1.318 1.00 25.00 C ATOM 43 OD1 ASP A 4 3.875 -8.287 -1.244 1.00 25.00 O ATOM 44 OD2 ASP A 4 5.354 -7.015 -2.255 1.00 25.00 O ATOM 0 H ASP A 4 2.631 -5.194 -1.634 1.00 25.00 H new ATOM 0 HA ASP A 4 2.489 -7.030 0.455 1.00 25.00 H new ATOM 0 HB2 ASP A 4 4.747 -5.245 -0.621 1.00 25.00 H new ATOM 0 HB3 ASP A 4 5.044 -6.465 0.601 1.00 25.00 H new ATOM 49 N LEU A 5 3.316 -5.954 2.613 1.00 25.00 N ATOM 50 CA LEU A 5 3.614 -5.333 3.903 1.00 25.00 C ATOM 51 C LEU A 5 5.084 -5.604 4.180 1.00 25.00 C ATOM 52 O LEU A 5 5.510 -5.988 5.261 1.00 25.00 O ATOM 53 CB LEU A 5 2.709 -5.913 5.001 1.00 25.00 C ATOM 54 CG LEU A 5 2.672 -7.452 5.082 1.00 25.00 C ATOM 55 CD1 LEU A 5 2.853 -7.937 6.510 1.00 25.00 C ATOM 56 CD2 LEU A 5 1.349 -7.983 4.517 1.00 25.00 C ATOM 0 H LEU A 5 3.351 -6.973 2.629 1.00 25.00 H new ATOM 0 HA LEU A 5 3.423 -4.260 3.887 1.00 25.00 H new ATOM 0 HB2 LEU A 5 3.039 -5.523 5.964 1.00 25.00 H new ATOM 0 HB3 LEU A 5 1.694 -5.550 4.841 1.00 25.00 H new ATOM 0 HG LEU A 5 3.500 -7.835 4.485 1.00 25.00 H new ATOM 0 HD11 LEU A 5 2.822 -9.026 6.531 1.00 25.00 H new ATOM 0 HD12 LEU A 5 3.815 -7.594 6.892 1.00 25.00 H new ATOM 0 HD13 LEU A 5 2.052 -7.539 7.134 1.00 25.00 H new ATOM 0 HD21 LEU A 5 1.337 -9.071 4.581 1.00 25.00 H new ATOM 0 HD22 LEU A 5 0.518 -7.577 5.093 1.00 25.00 H new ATOM 0 HD23 LEU A 5 1.250 -7.679 3.475 1.00 25.00 H new ATOM 68 N LEU A 6 5.847 -5.381 3.127 1.00 25.00 N ATOM 69 CA LEU A 6 7.291 -5.618 3.123 1.00 25.00 C ATOM 70 C LEU A 6 7.969 -4.593 4.015 1.00 25.00 C ATOM 71 O LEU A 6 8.988 -4.849 4.641 1.00 25.00 O ATOM 72 CB LEU A 6 7.819 -5.483 1.687 1.00 25.00 C ATOM 73 CG LEU A 6 9.322 -5.727 1.459 1.00 25.00 C ATOM 74 CD1 LEU A 6 9.727 -7.157 1.820 1.00 25.00 C ATOM 75 CD2 LEU A 6 9.656 -5.448 -0.005 1.00 25.00 C ATOM 0 H LEU A 6 5.487 -5.028 2.241 1.00 25.00 H new ATOM 0 HA LEU A 6 7.504 -6.620 3.496 1.00 25.00 H new ATOM 0 HB2 LEU A 6 7.265 -6.180 1.058 1.00 25.00 H new ATOM 0 HB3 LEU A 6 7.583 -4.479 1.334 1.00 25.00 H new ATOM 0 HG LEU A 6 9.880 -5.054 2.110 1.00 25.00 H new ATOM 0 HD11 LEU A 6 10.795 -7.288 1.645 1.00 25.00 H new ATOM 0 HD12 LEU A 6 9.506 -7.343 2.871 1.00 25.00 H new ATOM 0 HD13 LEU A 6 9.169 -7.860 1.202 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.719 -5.619 -0.175 1.00 25.00 H new ATOM 0 HD22 LEU A 6 9.075 -6.113 -0.644 1.00 25.00 H new ATOM 0 HD23 LEU A 6 9.412 -4.413 -0.243 1.00 25.00 H new ATOM 87 N SER A 7 7.374 -3.416 4.054 1.00 25.00 N ATOM 88 CA SER A 7 7.923 -2.284 4.787 1.00 25.00 C ATOM 89 C SER A 7 7.594 -2.249 6.261 1.00 25.00 C ATOM 90 O SER A 7 7.751 -1.216 6.912 1.00 25.00 O ATOM 91 CB SER A 7 7.365 -1.015 4.175 1.00 25.00 C ATOM 92 OG SER A 7 7.541 -1.020 2.766 1.00 25.00 O ATOM 0 H SER A 7 6.495 -3.214 3.578 1.00 25.00 H new ATOM 0 HA SER A 7 9.006 -2.378 4.710 1.00 25.00 H new ATOM 0 HB2 SER A 7 6.305 -0.925 4.414 1.00 25.00 H new ATOM 0 HB3 SER A 7 7.864 -0.147 4.606 1.00 25.00 H new ATOM 0 HG SER A 7 7.173 -0.194 2.387 1.00 25.00 H new ATOM 98 N GLY A 8 7.058 -3.333 6.780 1.00 25.00 N ATOM 99 CA GLY A 8 6.556 -3.286 8.130 1.00 25.00 C ATOM 100 C GLY A 8 5.095 -2.997 7.945 1.00 25.00 C ATOM 101 O GLY A 8 4.344 -3.777 7.369 1.00 25.00 O ATOM 0 H GLY A 8 6.961 -4.230 6.303 1.00 25.00 H new ATOM 0 HA2 GLY A 8 6.717 -4.229 8.652 1.00 25.00 H new ATOM 0 HA3 GLY A 8 7.049 -2.510 8.716 1.00 25.00 H new ATOM 105 N THR A 9 4.686 -1.893 8.530 1.00 25.00 N ATOM 106 CA THR A 9 3.333 -1.417 8.460 1.00 25.00 C ATOM 107 C THR A 9 2.746 -1.377 7.058 1.00 25.00 C ATOM 108 O THR A 9 3.433 -1.412 6.041 1.00 25.00 O ATOM 109 CB THR A 9 3.259 -0.014 9.077 1.00 25.00 C ATOM 110 OG1 THR A 9 2.384 0.839 8.336 1.00 25.00 O ATOM 111 CG2 THR A 9 4.631 0.683 9.155 1.00 25.00 C ATOM 0 H THR A 9 5.302 -1.292 9.078 1.00 25.00 H new ATOM 0 HA THR A 9 2.733 -2.137 9.017 1.00 25.00 H new ATOM 0 HB THR A 9 2.880 -0.171 10.087 1.00 25.00 H new ATOM 0 HG1 THR A 9 2.358 1.724 8.755 1.00 25.00 H new ATOM 0 HG21 THR A 9 4.512 1.671 9.600 1.00 25.00 H new ATOM 0 HG22 THR A 9 5.307 0.087 9.768 1.00 25.00 H new ATOM 0 HG23 THR A 9 5.045 0.784 8.152 1.00 25.00 H new ATOM 119 N GLY A 10 1.426 -1.380 7.060 1.00 25.00 N ATOM 120 CA GLY A 10 0.658 -1.575 5.837 1.00 25.00 C ATOM 121 C GLY A 10 0.120 -2.993 5.789 1.00 25.00 C ATOM 122 O GLY A 10 -0.347 -3.469 4.761 1.00 25.00 O ATOM 0 H GLY A 10 0.858 -1.249 7.897 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -0.166 -0.862 5.796 1.00 25.00 H new ATOM 0 HA3 GLY A 10 1.287 -1.385 4.967 1.00 25.00 H new ATOM 126 N VAL A 11 0.166 -3.656 6.941 1.00 25.00 N ATOM 127 CA VAL A 11 -0.322 -5.030 7.102 1.00 25.00 C ATOM 128 C VAL A 11 -1.780 -5.138 6.676 1.00 25.00 C ATOM 129 O VAL A 11 -2.206 -6.111 6.049 1.00 25.00 O ATOM 130 CB VAL A 11 -0.160 -5.474 8.574 1.00 25.00 C ATOM 131 CG1 VAL A 11 -0.591 -6.935 8.771 1.00 25.00 C ATOM 132 CG2 VAL A 11 1.300 -5.278 9.041 1.00 25.00 C ATOM 0 H VAL A 11 0.545 -3.255 7.799 1.00 25.00 H new ATOM 0 HA VAL A 11 0.268 -5.687 6.463 1.00 25.00 H new ATOM 0 HB VAL A 11 -0.812 -4.848 9.182 1.00 25.00 H new ATOM 0 HG11 VAL A 11 -0.464 -7.214 9.817 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -1.638 -7.046 8.490 1.00 25.00 H new ATOM 0 HG13 VAL A 11 0.023 -7.583 8.146 1.00 25.00 H new ATOM 0 HG21 VAL A 11 1.396 -5.596 10.079 1.00 25.00 H new ATOM 0 HG22 VAL A 11 1.965 -5.874 8.416 1.00 25.00 H new ATOM 0 HG23 VAL A 11 1.571 -4.225 8.957 1.00 25.00 H new ATOM 142 N LYS A 12 -2.527 -4.082 6.942 1.00 25.00 N ATOM 143 CA LYS A 12 -3.865 -3.950 6.406 1.00 25.00 C ATOM 144 C LYS A 12 -3.680 -3.655 4.923 1.00 25.00 C ATOM 145 O LYS A 12 -3.247 -2.567 4.563 1.00 25.00 O ATOM 146 CB LYS A 12 -4.585 -2.789 7.084 1.00 25.00 C ATOM 147 CG LYS A 12 -5.034 -3.056 8.528 1.00 25.00 C ATOM 148 CD LYS A 12 -6.226 -4.021 8.601 1.00 25.00 C ATOM 149 CE LYS A 12 -6.734 -4.148 10.042 1.00 25.00 C ATOM 150 NZ LYS A 12 -7.916 -5.084 10.153 1.00 25.00 N ATOM 0 H LYS A 12 -2.227 -3.303 7.528 1.00 25.00 H new ATOM 0 HA LYS A 12 -4.461 -4.847 6.571 1.00 25.00 H new ATOM 0 HB2 LYS A 12 -3.926 -1.921 7.079 1.00 25.00 H new ATOM 0 HB3 LYS A 12 -5.461 -2.528 6.490 1.00 25.00 H new ATOM 0 HG2 LYS A 12 -4.200 -3.470 9.094 1.00 25.00 H new ATOM 0 HG3 LYS A 12 -5.304 -2.112 9.002 1.00 25.00 H new ATOM 0 HD2 LYS A 12 -7.030 -3.663 7.957 1.00 25.00 H new ATOM 0 HD3 LYS A 12 -5.930 -5.001 8.227 1.00 25.00 H new ATOM 0 HE2 LYS A 12 -5.927 -4.509 10.679 1.00 25.00 H new ATOM 0 HE3 LYS A 12 -7.017 -3.163 10.413 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 -8.224 -5.138 11.145 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 -8.697 -4.728 9.566 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 -7.641 -6.031 9.824 1.00 25.00 H new ATOM 164 N HIS A 13 -4.027 -4.612 4.072 1.00 25.00 N ATOM 165 CA HIS A 13 -3.839 -4.488 2.615 1.00 25.00 C ATOM 166 C HIS A 13 -4.593 -3.328 1.964 1.00 25.00 C ATOM 167 O HIS A 13 -4.333 -2.971 0.816 1.00 25.00 O ATOM 168 CB HIS A 13 -4.216 -5.806 1.933 1.00 25.00 C ATOM 169 CG HIS A 13 -3.231 -6.908 2.181 1.00 25.00 C ATOM 170 ND1 HIS A 13 -3.590 -8.247 2.373 1.00 25.00 N ATOM 171 CD2 HIS A 13 -1.872 -6.903 2.261 1.00 25.00 C ATOM 172 CE1 HIS A 13 -2.484 -8.962 2.554 1.00 25.00 C ATOM 173 NE2 HIS A 13 -1.446 -8.172 2.489 1.00 25.00 N ATOM 0 H HIS A 13 -4.446 -5.496 4.361 1.00 25.00 H new ATOM 0 HA HIS A 13 -2.782 -4.261 2.472 1.00 25.00 H new ATOM 0 HB2 HIS A 13 -5.198 -6.121 2.285 1.00 25.00 H new ATOM 0 HB3 HIS A 13 -4.301 -5.639 0.859 1.00 25.00 H new ATOM 0 HD1 HIS A 13 -4.542 -8.613 2.374 1.00 25.00 H new ATOM 0 HD2 HIS A 13 -1.238 -6.034 2.160 1.00 25.00 H new ATOM 0 HE1 HIS A 13 -2.449 -10.027 2.727 1.00 25.00 H new ATOM 182 N SER A 14 -5.432 -2.664 2.741 1.00 25.00 N ATOM 183 CA SER A 14 -6.084 -1.429 2.324 1.00 25.00 C ATOM 184 C SER A 14 -5.075 -0.314 2.059 1.00 25.00 C ATOM 185 O SER A 14 -5.386 0.683 1.423 1.00 25.00 O ATOM 186 CB SER A 14 -7.054 -0.990 3.413 1.00 25.00 C ATOM 187 OG SER A 14 -7.364 -2.095 4.255 1.00 25.00 O ATOM 0 H SER A 14 -5.683 -2.965 3.683 1.00 25.00 H new ATOM 0 HA SER A 14 -6.615 -1.622 1.392 1.00 25.00 H new ATOM 0 HB2 SER A 14 -6.615 -0.184 4.001 1.00 25.00 H new ATOM 0 HB3 SER A 14 -7.966 -0.596 2.964 1.00 25.00 H new ATOM 0 HG SER A 14 -7.987 -1.808 4.955 1.00 25.00 H new ATOM 193 N ALA A 15 -3.848 -0.530 2.505 1.00 25.00 N ATOM 194 CA ALA A 15 -2.747 0.377 2.276 1.00 25.00 C ATOM 195 C ALA A 15 -2.528 0.634 0.782 1.00 25.00 C ATOM 196 O ALA A 15 -2.198 1.743 0.379 1.00 25.00 O ATOM 197 CB ALA A 15 -1.472 -0.183 2.916 1.00 25.00 C ATOM 0 H ALA A 15 -3.590 -1.356 3.045 1.00 25.00 H new ATOM 0 HA ALA A 15 -2.993 1.333 2.738 1.00 25.00 H new ATOM 0 HB1 ALA A 15 -0.645 0.505 2.741 1.00 25.00 H new ATOM 0 HB2 ALA A 15 -1.625 -0.301 3.989 1.00 25.00 H new ATOM 0 HB3 ALA A 15 -1.239 -1.152 2.474 1.00 25.00 H new ATOM 203 N CYS A 16 -2.753 -0.382 -0.037 1.00 25.00 N ATOM 204 CA CYS A 16 -2.634 -0.231 -1.485 1.00 25.00 C ATOM 205 C CYS A 16 -3.646 0.768 -2.014 1.00 25.00 C ATOM 206 O CYS A 16 -3.325 1.664 -2.798 1.00 25.00 O ATOM 207 CB CYS A 16 -2.832 -1.590 -2.167 1.00 25.00 C ATOM 208 SG CYS A 16 -3.643 -1.519 -3.803 1.00 25.00 S ATOM 0 H CYS A 16 -3.018 -1.317 0.271 1.00 25.00 H new ATOM 0 HA CYS A 16 -1.636 0.146 -1.710 1.00 25.00 H new ATOM 0 HB2 CYS A 16 -1.859 -2.068 -2.280 1.00 25.00 H new ATOM 0 HB3 CYS A 16 -3.426 -2.226 -1.511 1.00 25.00 H new ATOM 213 N ALA A 17 -4.865 0.631 -1.539 1.00 25.00 N ATOM 214 CA ALA A 17 -5.951 1.507 -1.953 1.00 25.00 C ATOM 215 C ALA A 17 -5.641 2.934 -1.535 1.00 25.00 C ATOM 216 O ALA A 17 -5.831 3.875 -2.297 1.00 25.00 O ATOM 217 CB ALA A 17 -7.286 1.040 -1.352 1.00 25.00 C ATOM 0 H ALA A 17 -5.135 -0.082 -0.861 1.00 25.00 H new ATOM 0 HA ALA A 17 -6.044 1.469 -3.038 1.00 25.00 H new ATOM 0 HB1 ALA A 17 -8.084 1.709 -1.674 1.00 25.00 H new ATOM 0 HB2 ALA A 17 -7.503 0.027 -1.691 1.00 25.00 H new ATOM 0 HB3 ALA A 17 -7.219 1.052 -0.264 1.00 25.00 H new ATOM 223 N ALA A 18 -5.118 3.063 -0.331 1.00 25.00 N ATOM 224 CA ALA A 18 -4.753 4.361 0.215 1.00 25.00 C ATOM 225 C ALA A 18 -3.611 4.994 -0.571 1.00 25.00 C ATOM 226 O ALA A 18 -3.607 6.187 -0.814 1.00 25.00 O ATOM 227 CB ALA A 18 -4.379 4.224 1.697 1.00 25.00 C ATOM 0 H ALA A 18 -4.934 2.279 0.294 1.00 25.00 H new ATOM 0 HA ALA A 18 -5.617 5.020 0.128 1.00 25.00 H new ATOM 0 HB1 ALA A 18 -4.107 5.201 2.096 1.00 25.00 H new ATOM 0 HB2 ALA A 18 -5.230 3.829 2.252 1.00 25.00 H new ATOM 0 HB3 ALA A 18 -3.533 3.544 1.797 1.00 25.00 H new ATOM 233 N HIS A 19 -2.661 4.184 -1.003 1.00 25.00 N ATOM 234 CA HIS A 19 -1.541 4.681 -1.771 1.00 25.00 C ATOM 235 C HIS A 19 -2.024 5.297 -3.075 1.00 25.00 C ATOM 236 O HIS A 19 -1.487 6.294 -3.538 1.00 25.00 O ATOM 237 CB HIS A 19 -0.525 3.576 -2.064 1.00 25.00 C ATOM 238 CG HIS A 19 0.752 4.094 -2.648 1.00 25.00 C ATOM 239 ND1 HIS A 19 1.829 4.540 -1.877 1.00 25.00 N ATOM 240 CD2 HIS A 19 1.152 4.279 -3.937 1.00 25.00 C ATOM 241 CE1 HIS A 19 2.793 4.960 -2.689 1.00 25.00 C ATOM 242 NE2 HIS A 19 2.406 4.811 -3.928 1.00 25.00 N ATOM 0 H HIS A 19 -2.646 3.178 -0.833 1.00 25.00 H new ATOM 0 HA HIS A 19 -1.046 5.446 -1.172 1.00 25.00 H new ATOM 0 HB2 HIS A 19 -0.304 3.039 -1.141 1.00 25.00 H new ATOM 0 HB3 HIS A 19 -0.968 2.857 -2.753 1.00 25.00 H new ATOM 0 HD2 HIS A 19 0.573 4.044 -4.818 1.00 25.00 H new ATOM 0 HE1 HIS A 19 3.745 5.361 -2.375 1.00 25.00 H new ATOM 0 HE2 HIS A 19 2.953 5.053 -4.754 1.00 25.00 H new ATOM 251 N CYS A 20 -3.052 4.702 -3.654 1.00 25.00 N ATOM 252 CA CYS A 20 -3.643 5.230 -4.876 1.00 25.00 C ATOM 253 C CYS A 20 -4.443 6.501 -4.581 1.00 25.00 C ATOM 254 O CYS A 20 -4.350 7.477 -5.316 1.00 25.00 O ATOM 255 CB CYS A 20 -4.550 4.181 -5.501 1.00 25.00 C ATOM 256 SG CYS A 20 -3.676 2.644 -5.932 1.00 25.00 S ATOM 0 H CYS A 20 -3.496 3.854 -3.300 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.843 5.479 -5.573 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.359 3.950 -4.808 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -5.009 4.595 -6.399 1.00 25.00 H new ATOM 261 N LEU A 21 -5.188 6.500 -3.484 1.00 25.00 N ATOM 262 CA LEU A 21 -5.968 7.673 -3.070 1.00 25.00 C ATOM 263 C LEU A 21 -5.051 8.884 -2.866 1.00 25.00 C ATOM 264 O LEU A 21 -5.399 10.000 -3.220 1.00 25.00 O ATOM 265 CB LEU A 21 -6.716 7.380 -1.759 1.00 25.00 C ATOM 266 CG LEU A 21 -7.986 6.517 -1.785 1.00 25.00 C ATOM 267 CD1 LEU A 21 -8.427 6.209 -0.352 1.00 25.00 C ATOM 268 CD2 LEU A 21 -9.122 7.210 -2.519 1.00 25.00 C ATOM 0 H LEU A 21 -5.273 5.699 -2.858 1.00 25.00 H new ATOM 0 HA LEU A 21 -6.688 7.896 -3.858 1.00 25.00 H new ATOM 0 HB2 LEU A 21 -6.010 6.900 -1.081 1.00 25.00 H new ATOM 0 HB3 LEU A 21 -6.983 8.339 -1.315 1.00 25.00 H new ATOM 0 HG LEU A 21 -7.750 5.595 -2.316 1.00 25.00 H new ATOM 0 HD11 LEU A 21 -9.328 5.597 -0.372 1.00 25.00 H new ATOM 0 HD12 LEU A 21 -7.633 5.670 0.165 1.00 25.00 H new ATOM 0 HD13 LEU A 21 -8.634 7.141 0.173 1.00 25.00 H new ATOM 0 HD21 LEU A 21 -10.003 6.568 -2.516 1.00 25.00 H new ATOM 0 HD22 LEU A 21 -9.357 8.151 -2.021 1.00 25.00 H new ATOM 0 HD23 LEU A 21 -8.822 7.410 -3.548 1.00 25.00 H new ATOM 280 N LEU A 22 -3.850 8.642 -2.353 1.00 25.00 N ATOM 281 CA LEU A 22 -2.856 9.704 -2.147 1.00 25.00 C ATOM 282 C LEU A 22 -2.334 10.315 -3.452 1.00 25.00 C ATOM 283 O LEU A 22 -1.741 11.385 -3.440 1.00 25.00 O ATOM 284 CB LEU A 22 -1.668 9.162 -1.340 1.00 25.00 C ATOM 285 CG LEU A 22 -1.914 8.925 0.160 1.00 25.00 C ATOM 286 CD1 LEU A 22 -0.747 8.128 0.748 1.00 25.00 C ATOM 287 CD2 LEU A 22 -2.071 10.245 0.921 1.00 25.00 C ATOM 0 H LEU A 22 -3.534 7.715 -2.068 1.00 25.00 H new ATOM 0 HA LEU A 22 -3.368 10.497 -1.602 1.00 25.00 H new ATOM 0 HB2 LEU A 22 -1.352 8.220 -1.788 1.00 25.00 H new ATOM 0 HB3 LEU A 22 -0.837 9.859 -1.444 1.00 25.00 H new ATOM 0 HG LEU A 22 -2.843 8.364 0.267 1.00 25.00 H new ATOM 0 HD11 LEU A 22 -0.920 7.960 1.811 1.00 25.00 H new ATOM 0 HD12 LEU A 22 -0.667 7.169 0.237 1.00 25.00 H new ATOM 0 HD13 LEU A 22 0.179 8.688 0.616 1.00 25.00 H new ATOM 0 HD21 LEU A 22 -2.243 10.038 1.977 1.00 25.00 H new ATOM 0 HD22 LEU A 22 -1.163 10.839 0.811 1.00 25.00 H new ATOM 0 HD23 LEU A 22 -2.918 10.799 0.517 1.00 25.00 H new ATOM 299 N ARG A 23 -2.584 9.664 -4.583 1.00 25.00 N ATOM 300 CA ARG A 23 -2.213 10.222 -5.891 1.00 25.00 C ATOM 301 C ARG A 23 -3.391 10.962 -6.508 1.00 25.00 C ATOM 302 O ARG A 23 -3.328 11.381 -7.656 1.00 25.00 O ATOM 303 CB ARG A 23 -1.801 9.127 -6.873 1.00 25.00 C ATOM 304 CG ARG A 23 -0.669 8.231 -6.413 1.00 25.00 C ATOM 305 CD ARG A 23 -0.015 7.578 -7.627 1.00 25.00 C ATOM 306 NE ARG A 23 -1.018 6.937 -8.498 1.00 25.00 N ATOM 307 CZ ARG A 23 -0.798 6.473 -9.721 1.00 25.00 C ATOM 308 NH1 ARG A 23 0.384 6.518 -10.289 1.00 25.00 N ATOM 309 NH2 ARG A 23 -1.794 5.964 -10.386 1.00 25.00 N ATOM 0 H ARG A 23 -3.040 8.753 -4.627 1.00 25.00 H new ATOM 0 HA ARG A 23 -1.376 10.897 -5.716 1.00 25.00 H new ATOM 0 HB2 ARG A 23 -2.671 8.505 -7.083 1.00 25.00 H new ATOM 0 HB3 ARG A 23 -1.511 9.596 -7.813 1.00 25.00 H new ATOM 0 HG2 ARG A 23 0.067 8.812 -5.858 1.00 25.00 H new ATOM 0 HG3 ARG A 23 -1.048 7.466 -5.735 1.00 25.00 H new ATOM 0 HD2 ARG A 23 0.535 8.329 -8.194 1.00 25.00 H new ATOM 0 HD3 ARG A 23 0.710 6.835 -7.296 1.00 25.00 H new ATOM 0 HE ARG A 23 -1.964 6.842 -8.127 1.00 25.00 H new ATOM 0 HH11 ARG A 23 1.176 6.921 -9.788 1.00 25.00 H new ATOM 0 HH12 ARG A 23 0.511 6.150 -11.232 1.00 25.00 H new ATOM 0 HH21 ARG A 23 -2.722 5.927 -9.965 1.00 25.00 H new ATOM 0 HH22 ARG A 23 -1.646 5.602 -11.328 1.00 25.00 H new ATOM 323 N GLY A 24 -4.492 11.038 -5.778 1.00 25.00 N ATOM 324 CA GLY A 24 -5.702 11.644 -6.306 1.00 25.00 C ATOM 325 C GLY A 24 -6.531 10.670 -7.123 1.00 25.00 C ATOM 326 O GLY A 24 -7.472 11.080 -7.800 1.00 25.00 O ATOM 0 H GLY A 24 -4.572 10.689 -4.823 1.00 25.00 H new ATOM 0 HA2 GLY A 24 -6.304 12.025 -5.481 1.00 25.00 H new ATOM 0 HA3 GLY A 24 -5.435 12.499 -6.927 1.00 25.00 H new ATOM 330 N ASN A 25 -6.205 9.384 -7.063 1.00 25.00 N ATOM 331 CA ASN A 25 -6.993 8.372 -7.771 1.00 25.00 C ATOM 332 C ASN A 25 -8.208 8.036 -6.922 1.00 25.00 C ATOM 333 O ASN A 25 -8.225 8.287 -5.726 1.00 25.00 O ATOM 334 CB ASN A 25 -6.205 7.072 -7.994 1.00 25.00 C ATOM 335 CG ASN A 25 -4.986 7.257 -8.858 1.00 25.00 C ATOM 336 OD1 ASN A 25 -3.906 6.770 -8.525 1.00 25.00 O ATOM 337 ND2 ASN A 25 -5.136 7.918 -9.970 1.00 25.00 N ATOM 0 H ASN A 25 -5.411 9.016 -6.539 1.00 25.00 H new ATOM 0 HA ASN A 25 -7.266 8.780 -8.744 1.00 25.00 H new ATOM 0 HB2 ASN A 25 -5.900 6.670 -7.028 1.00 25.00 H new ATOM 0 HB3 ASN A 25 -6.860 6.332 -8.455 1.00 25.00 H new ATOM 0 HD21 ASN A 25 -4.343 8.046 -10.598 1.00 25.00 H new ATOM 0 HD22 ASN A 25 -6.047 8.308 -10.213 1.00 25.00 H new ATOM 344 N ARG A 26 -9.190 7.390 -7.533 1.00 25.00 N ATOM 345 CA ARG A 26 -10.398 6.938 -6.847 1.00 25.00 C ATOM 346 C ARG A 26 -10.104 5.854 -5.807 1.00 25.00 C ATOM 347 O ARG A 26 -10.924 5.586 -4.940 1.00 25.00 O ATOM 348 CB ARG A 26 -11.403 6.413 -7.882 1.00 25.00 C ATOM 349 CG ARG A 26 -12.425 7.444 -8.470 1.00 25.00 C ATOM 350 CD ARG A 26 -11.979 8.927 -8.501 1.00 25.00 C ATOM 351 NE ARG A 26 -10.859 9.199 -9.420 1.00 25.00 N ATOM 352 CZ ARG A 26 -10.176 10.338 -9.470 1.00 25.00 C ATOM 353 NH1 ARG A 26 -10.457 11.357 -8.697 1.00 25.00 N ATOM 354 NH2 ARG A 26 -9.185 10.454 -10.300 1.00 25.00 N ATOM 0 H ARG A 26 -9.174 7.161 -8.527 1.00 25.00 H new ATOM 0 HA ARG A 26 -10.817 7.790 -6.313 1.00 25.00 H new ATOM 0 HB2 ARG A 26 -10.841 5.983 -8.711 1.00 25.00 H new ATOM 0 HB3 ARG A 26 -11.967 5.601 -7.424 1.00 25.00 H new ATOM 0 HG2 ARG A 26 -12.667 7.140 -9.489 1.00 25.00 H new ATOM 0 HG3 ARG A 26 -13.346 7.378 -7.891 1.00 25.00 H new ATOM 0 HD2 ARG A 26 -12.829 9.545 -8.789 1.00 25.00 H new ATOM 0 HD3 ARG A 26 -11.691 9.230 -7.494 1.00 25.00 H new ATOM 0 HE ARG A 26 -10.588 8.458 -10.066 1.00 25.00 H new ATOM 0 HH11 ARG A 26 -11.223 11.293 -8.027 1.00 25.00 H new ATOM 0 HH12 ARG A 26 -9.909 12.215 -8.765 1.00 25.00 H new ATOM 0 HH21 ARG A 26 -8.935 9.674 -10.908 1.00 25.00 H new ATOM 0 HH22 ARG A 26 -8.656 11.325 -10.344 1.00 25.00 H new ATOM 368 N GLY A 27 -8.941 5.223 -5.899 1.00 25.00 N ATOM 369 CA GLY A 27 -8.547 4.211 -4.930 1.00 25.00 C ATOM 370 C GLY A 27 -7.838 3.106 -5.675 1.00 25.00 C ATOM 371 O GLY A 27 -7.472 3.305 -6.825 1.00 25.00 O ATOM 0 H GLY A 27 -8.255 5.394 -6.634 1.00 25.00 H new ATOM 0 HA2 GLY A 27 -7.892 4.642 -4.173 1.00 25.00 H new ATOM 0 HA3 GLY A 27 -9.421 3.820 -4.410 1.00 25.00 H new ATOM 375 N GLY A 28 -7.656 1.947 -5.061 1.00 25.00 N ATOM 376 CA GLY A 28 -6.997 0.833 -5.731 1.00 25.00 C ATOM 377 C GLY A 28 -7.445 -0.495 -5.163 1.00 25.00 C ATOM 378 O GLY A 28 -8.160 -0.512 -4.162 1.00 25.00 O ATOM 0 H GLY A 28 -7.953 1.752 -4.105 1.00 25.00 H new ATOM 0 HA2 GLY A 28 -7.217 0.867 -6.798 1.00 25.00 H new ATOM 0 HA3 GLY A 28 -5.917 0.930 -5.625 1.00 25.00 H new ATOM 382 N TYR A 29 -7.075 -1.594 -5.804 1.00 25.00 N ATOM 383 CA TYR A 29 -7.387 -2.924 -5.319 1.00 25.00 C ATOM 384 C TYR A 29 -6.154 -3.797 -5.482 1.00 25.00 C ATOM 385 O TYR A 29 -5.258 -3.445 -6.246 1.00 25.00 O ATOM 386 CB TYR A 29 -8.606 -3.518 -6.032 1.00 25.00 C ATOM 387 CG TYR A 29 -8.421 -3.733 -7.517 1.00 25.00 C ATOM 388 CD1 TYR A 29 -8.677 -2.694 -8.439 1.00 25.00 C ATOM 389 CD2 TYR A 29 -8.004 -4.985 -8.017 1.00 25.00 C ATOM 390 CE1 TYR A 29 -8.528 -2.908 -9.835 1.00 25.00 C ATOM 391 CE2 TYR A 29 -7.857 -5.199 -9.411 1.00 25.00 C ATOM 392 CZ TYR A 29 -8.124 -4.163 -10.304 1.00 25.00 C ATOM 393 OH TYR A 29 -7.990 -4.381 -11.651 1.00 25.00 O ATOM 0 H TYR A 29 -6.548 -1.585 -6.678 1.00 25.00 H new ATOM 0 HA TYR A 29 -7.656 -2.872 -4.264 1.00 25.00 H new ATOM 0 HB2 TYR A 29 -8.853 -4.473 -5.568 1.00 25.00 H new ATOM 0 HB3 TYR A 29 -9.459 -2.858 -5.877 1.00 25.00 H new ATOM 0 HD1 TYR A 29 -8.990 -1.725 -8.078 1.00 25.00 H new ATOM 0 HD2 TYR A 29 -7.794 -5.791 -7.329 1.00 25.00 H new ATOM 0 HE1 TYR A 29 -8.725 -2.106 -10.531 1.00 25.00 H new ATOM 0 HE2 TYR A 29 -7.539 -6.163 -9.780 1.00 25.00 H new ATOM 0 HH TYR A 29 -7.701 -5.305 -11.806 1.00 25.00 H new ATOM 403 N CYS A 30 -6.090 -4.909 -4.766 1.00 25.00 N ATOM 404 CA CYS A 30 -4.950 -5.815 -4.876 1.00 25.00 C ATOM 405 C CYS A 30 -5.295 -7.037 -5.719 1.00 25.00 C ATOM 406 O CYS A 30 -6.340 -7.651 -5.536 1.00 25.00 O ATOM 407 CB CYS A 30 -4.497 -6.279 -3.492 1.00 25.00 C ATOM 408 SG CYS A 30 -3.997 -4.907 -2.406 1.00 25.00 S ATOM 0 H CYS A 30 -6.808 -5.207 -4.106 1.00 25.00 H new ATOM 0 HA CYS A 30 -4.144 -5.265 -5.361 1.00 25.00 H new ATOM 0 HB2 CYS A 30 -5.307 -6.833 -3.018 1.00 25.00 H new ATOM 0 HB3 CYS A 30 -3.661 -6.970 -3.603 1.00 25.00 H new ATOM 413 N ASN A 31 -4.375 -7.414 -6.592 1.00 25.00 N ATOM 414 CA ASN A 31 -4.484 -8.652 -7.358 1.00 25.00 C ATOM 415 C ASN A 31 -3.910 -9.766 -6.496 1.00 25.00 C ATOM 416 O ASN A 31 -3.129 -9.503 -5.581 1.00 25.00 O ATOM 417 CB ASN A 31 -3.673 -8.567 -8.661 1.00 25.00 C ATOM 418 CG ASN A 31 -4.402 -7.835 -9.755 1.00 25.00 C ATOM 419 OD1 ASN A 31 -5.603 -7.694 -9.721 1.00 25.00 O ATOM 420 ND2 ASN A 31 -3.679 -7.404 -10.751 1.00 25.00 N ATOM 0 H ASN A 31 -3.533 -6.875 -6.792 1.00 25.00 H new ATOM 0 HA ASN A 31 -5.527 -8.834 -7.617 1.00 25.00 H new ATOM 0 HB2 ASN A 31 -2.726 -8.065 -8.462 1.00 25.00 H new ATOM 0 HB3 ASN A 31 -3.434 -9.575 -9.001 1.00 25.00 H new ATOM 0 HD21 ASN A 31 -4.124 -6.930 -11.537 1.00 25.00 H new ATOM 0 HD22 ASN A 31 -2.668 -7.541 -10.744 1.00 25.00 H new ATOM 427 N GLY A 32 -4.215 -11.011 -6.845 1.00 25.00 N ATOM 428 CA GLY A 32 -3.694 -12.163 -6.113 1.00 25.00 C ATOM 429 C GLY A 32 -2.192 -12.398 -6.219 1.00 25.00 C ATOM 430 O GLY A 32 -1.682 -13.358 -5.673 1.00 25.00 O ATOM 0 H GLY A 32 -4.820 -11.250 -7.630 1.00 25.00 H new ATOM 0 HA2 GLY A 32 -3.950 -12.045 -5.060 1.00 25.00 H new ATOM 0 HA3 GLY A 32 -4.207 -13.057 -6.468 1.00 25.00 H new ATOM 434 N ARG A 33 -1.481 -11.505 -6.900 1.00 25.00 N ATOM 435 CA ARG A 33 -0.035 -11.563 -7.011 1.00 25.00 C ATOM 436 C ARG A 33 0.617 -10.453 -6.184 1.00 25.00 C ATOM 437 O ARG A 33 1.744 -10.071 -6.445 1.00 25.00 O ATOM 438 CB ARG A 33 0.413 -11.476 -8.476 1.00 25.00 C ATOM 439 CG ARG A 33 -0.049 -12.646 -9.335 1.00 25.00 C ATOM 440 CD ARG A 33 0.663 -12.631 -10.684 1.00 25.00 C ATOM 441 NE ARG A 33 0.238 -13.752 -11.543 1.00 25.00 N ATOM 442 CZ ARG A 33 0.731 -14.024 -12.748 1.00 25.00 C ATOM 443 NH1 ARG A 33 1.668 -13.294 -13.303 1.00 25.00 N ATOM 444 NH2 ARG A 33 0.271 -15.053 -13.405 1.00 25.00 N ATOM 0 H ARG A 33 -1.899 -10.716 -7.393 1.00 25.00 H new ATOM 0 HA ARG A 33 0.291 -12.525 -6.616 1.00 25.00 H new ATOM 0 HB2 ARG A 33 0.033 -10.550 -8.907 1.00 25.00 H new ATOM 0 HB3 ARG A 33 1.501 -11.421 -8.510 1.00 25.00 H new ATOM 0 HG2 ARG A 33 0.154 -13.585 -8.820 1.00 25.00 H new ATOM 0 HG3 ARG A 33 -1.127 -12.591 -9.485 1.00 25.00 H new ATOM 0 HD2 ARG A 33 0.460 -11.688 -11.191 1.00 25.00 H new ATOM 0 HD3 ARG A 33 1.740 -12.683 -10.526 1.00 25.00 H new ATOM 0 HE ARG A 33 -0.492 -14.368 -11.185 1.00 25.00 H new ATOM 0 HH11 ARG A 33 2.044 -12.485 -12.808 1.00 25.00 H new ATOM 0 HH12 ARG A 33 2.021 -13.535 -14.229 1.00 25.00 H new ATOM 0 HH21 ARG A 33 -0.457 -15.637 -12.994 1.00 25.00 H new ATOM 0 HH22 ARG A 33 0.640 -15.274 -14.330 1.00 25.00 H new ATOM 458 N ALA A 34 -0.150 -9.912 -5.241 1.00 25.00 N ATOM 459 CA ALA A 34 0.274 -8.831 -4.343 1.00 25.00 C ATOM 460 C ALA A 34 0.622 -7.568 -5.118 1.00 25.00 C ATOM 461 O ALA A 34 1.376 -6.718 -4.670 1.00 25.00 O ATOM 462 CB ALA A 34 1.440 -9.279 -3.434 1.00 25.00 C ATOM 0 H ALA A 34 -1.108 -10.218 -5.073 1.00 25.00 H new ATOM 0 HA ALA A 34 -0.570 -8.592 -3.696 1.00 25.00 H new ATOM 0 HB1 ALA A 34 1.730 -8.455 -2.782 1.00 25.00 H new ATOM 0 HB2 ALA A 34 1.123 -10.128 -2.828 1.00 25.00 H new ATOM 0 HB3 ALA A 34 2.291 -9.570 -4.050 1.00 25.00 H new ATOM 468 N ILE A 35 -0.009 -7.429 -6.265 1.00 25.00 N ATOM 469 CA ILE A 35 0.152 -6.227 -7.084 1.00 25.00 C ATOM 470 C ILE A 35 -1.001 -5.318 -6.744 1.00 25.00 C ATOM 471 O ILE A 35 -2.118 -5.768 -6.544 1.00 25.00 O ATOM 472 CB ILE A 35 0.150 -6.525 -8.603 1.00 25.00 C ATOM 473 CG1 ILE A 35 1.247 -7.556 -8.922 1.00 25.00 C ATOM 474 CG2 ILE A 35 0.376 -5.212 -9.436 1.00 25.00 C ATOM 475 CD1 ILE A 35 1.342 -7.932 -10.381 1.00 25.00 C ATOM 0 H ILE A 35 -0.639 -8.128 -6.658 1.00 25.00 H new ATOM 0 HA ILE A 35 1.119 -5.774 -6.868 1.00 25.00 H new ATOM 0 HB ILE A 35 -0.823 -6.931 -8.880 1.00 25.00 H new ATOM 0 HG12 ILE A 35 2.209 -7.158 -8.598 1.00 25.00 H new ATOM 0 HG13 ILE A 35 1.063 -8.458 -8.338 1.00 25.00 H new ATOM 0 HG21 ILE A 35 0.370 -5.450 -10.500 1.00 25.00 H new ATOM 0 HG22 ILE A 35 -0.422 -4.502 -9.219 1.00 25.00 H new ATOM 0 HG23 ILE A 35 1.337 -4.772 -9.168 1.00 25.00 H new ATOM 0 HD11 ILE A 35 2.140 -8.662 -10.517 1.00 25.00 H new ATOM 0 HD12 ILE A 35 0.396 -8.363 -10.708 1.00 25.00 H new ATOM 0 HD13 ILE A 35 1.559 -7.043 -10.973 1.00 25.00 H new ATOM 487 N CYS A 36 -0.716 -4.036 -6.698 1.00 25.00 N ATOM 488 CA CYS A 36 -1.711 -3.012 -6.397 1.00 25.00 C ATOM 489 C CYS A 36 -2.088 -2.324 -7.702 1.00 25.00 C ATOM 490 O CYS A 36 -1.204 -1.902 -8.459 1.00 25.00 O ATOM 491 CB CYS A 36 -1.133 -1.996 -5.419 1.00 25.00 C ATOM 492 SG CYS A 36 -2.265 -0.637 -5.001 1.00 25.00 S ATOM 0 H CYS A 36 0.218 -3.664 -6.869 1.00 25.00 H new ATOM 0 HA CYS A 36 -2.592 -3.463 -5.940 1.00 25.00 H new ATOM 0 HB2 CYS A 36 -0.849 -2.512 -4.502 1.00 25.00 H new ATOM 0 HB3 CYS A 36 -0.221 -1.577 -5.845 1.00 25.00 H new ATOM 497 N VAL A 37 -3.383 -2.233 -7.971 1.00 25.00 N ATOM 498 CA VAL A 37 -3.893 -1.698 -9.214 1.00 25.00 C ATOM 499 C VAL A 37 -4.787 -0.531 -8.870 1.00 25.00 C ATOM 500 O VAL A 37 -5.901 -0.688 -8.369 1.00 25.00 O ATOM 501 CB VAL A 37 -4.698 -2.766 -9.990 1.00 25.00 C ATOM 502 CG1 VAL A 37 -5.195 -2.202 -11.333 1.00 25.00 C ATOM 503 CG2 VAL A 37 -3.838 -4.012 -10.238 1.00 25.00 C ATOM 0 H VAL A 37 -4.111 -2.533 -7.323 1.00 25.00 H new ATOM 0 HA VAL A 37 -3.066 -1.385 -9.851 1.00 25.00 H new ATOM 0 HB VAL A 37 -5.560 -3.045 -9.384 1.00 25.00 H new ATOM 0 HG11 VAL A 37 -5.759 -2.969 -11.863 1.00 25.00 H new ATOM 0 HG12 VAL A 37 -5.837 -1.340 -11.150 1.00 25.00 H new ATOM 0 HG13 VAL A 37 -4.341 -1.896 -11.938 1.00 25.00 H new ATOM 0 HG21 VAL A 37 -4.421 -4.753 -10.785 1.00 25.00 H new ATOM 0 HG22 VAL A 37 -2.960 -3.737 -10.822 1.00 25.00 H new ATOM 0 HG23 VAL A 37 -3.522 -4.432 -9.283 1.00 25.00 H new ATOM 513 N CYS A 38 -4.257 0.653 -9.093 1.00 25.00 N ATOM 514 CA CYS A 38 -5.000 1.879 -8.862 1.00 25.00 C ATOM 515 C CYS A 38 -6.088 2.034 -9.917 1.00 25.00 C ATOM 516 O CYS A 38 -5.930 1.605 -11.058 1.00 25.00 O ATOM 517 CB CYS A 38 -4.070 3.094 -8.920 1.00 25.00 C ATOM 518 SG CYS A 38 -2.730 3.072 -7.678 1.00 25.00 S ATOM 0 H CYS A 38 -3.307 0.795 -9.437 1.00 25.00 H new ATOM 0 HA CYS A 38 -5.451 1.822 -7.871 1.00 25.00 H new ATOM 0 HB2 CYS A 38 -3.627 3.151 -9.914 1.00 25.00 H new ATOM 0 HB3 CYS A 38 -4.663 3.998 -8.782 1.00 25.00 H new ATOM 523 N ARG A 39 -7.169 2.693 -9.532 1.00 25.00 N ATOM 524 CA ARG A 39 -8.235 3.060 -10.441 1.00 25.00 C ATOM 525 C ARG A 39 -7.837 4.429 -10.961 1.00 25.00 C ATOM 526 O ARG A 39 -6.832 4.973 -10.501 1.00 25.00 O ATOM 527 CB ARG A 39 -9.575 3.101 -9.696 1.00 25.00 C ATOM 528 CG ARG A 39 -10.008 1.724 -9.192 1.00 25.00 C ATOM 529 CD ARG A 39 -11.331 1.786 -8.436 1.00 25.00 C ATOM 530 NE ARG A 39 -11.781 0.440 -8.030 1.00 25.00 N ATOM 531 CZ ARG A 39 -11.430 -0.192 -6.913 1.00 25.00 C ATOM 532 NH1 ARG A 39 -10.631 0.344 -6.024 1.00 25.00 N ATOM 533 NH2 ARG A 39 -11.897 -1.389 -6.688 1.00 25.00 N ATOM 0 H ARG A 39 -7.330 2.990 -8.569 1.00 25.00 H new ATOM 0 HA ARG A 39 -8.367 2.347 -11.255 1.00 25.00 H new ATOM 0 HB2 ARG A 39 -9.496 3.785 -8.851 1.00 25.00 H new ATOM 0 HB3 ARG A 39 -10.343 3.500 -10.359 1.00 25.00 H new ATOM 0 HG2 ARG A 39 -10.104 1.042 -10.037 1.00 25.00 H new ATOM 0 HG3 ARG A 39 -9.236 1.317 -8.540 1.00 25.00 H new ATOM 0 HD2 ARG A 39 -11.219 2.416 -7.553 1.00 25.00 H new ATOM 0 HD3 ARG A 39 -12.090 2.251 -9.065 1.00 25.00 H new ATOM 0 HE ARG A 39 -12.417 -0.048 -8.661 1.00 25.00 H new ATOM 0 HH11 ARG A 39 -10.254 1.279 -6.176 1.00 25.00 H new ATOM 0 HH12 ARG A 39 -10.386 -0.174 -5.180 1.00 25.00 H new ATOM 0 HH21 ARG A 39 -12.522 -1.828 -7.364 1.00 25.00 H new ATOM 0 HH22 ARG A 39 -11.637 -1.886 -5.836 1.00 25.00 H new ATOM 547 N ASN A 40 -8.593 4.974 -11.903 1.00 25.00 N ATOM 548 CA ASN A 40 -8.332 6.308 -12.408 1.00 25.00 C ATOM 549 C ASN A 40 -8.348 7.298 -11.254 1.00 25.00 C ATOM 550 O ASN A 40 -7.659 8.324 -11.340 1.00 25.00 O ATOM 551 CB ASN A 40 -9.358 6.727 -13.479 1.00 25.00 C ATOM 552 CG ASN A 40 -10.744 6.979 -12.908 1.00 25.00 C ATOM 553 OD1 ASN A 40 -10.995 7.973 -12.248 1.00 25.00 O ATOM 554 ND2 ASN A 40 -11.653 6.084 -13.187 1.00 25.00 N ATOM 555 OXT ASN A 40 -9.046 7.018 -10.261 1.00 25.00 O ATOM 0 H ASN A 40 -9.393 4.509 -12.332 1.00 25.00 H new ATOM 0 HA ASN A 40 -7.350 6.305 -12.881 1.00 25.00 H new ATOM 0 HB2 ASN A 40 -9.007 7.631 -13.977 1.00 25.00 H new ATOM 0 HB3 ASN A 40 -9.420 5.948 -14.239 1.00 25.00 H new ATOM 0 HD21 ASN A 40 -12.608 6.205 -12.850 1.00 25.00 H new ATOM 0 HD22 ASN A 40 -11.408 5.264 -13.742 1.00 25.00 H new