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= 0.188 (180deg=0.188) USER MOD Single : A 2 THR OG1 : rot 159:sc= 0.845 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.106 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HE2:sc= -0.121 X(o=-0.12,f=-0.33) USER MOD Single : A 14 SER OG : rot 180:sc= 0.133 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 1.08 K(o=1.1,f=-7.2!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.253 K(o=-0.25,f=-1.2) USER MOD Single : A 40 ASN : amide:sc= -0.29 K(o=-0.29,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.746 -0.783 -9.131 1.00 0.00 N ATOM 2 CA ALA A 1 2.219 -0.583 -7.726 1.00 25.00 C ATOM 3 C ALA A 1 2.175 -1.910 -6.984 1.00 25.00 C ATOM 4 O ALA A 1 1.826 -2.909 -7.594 1.00 25.00 O ATOM 5 CB ALA A 1 1.345 0.491 -7.011 1.00 25.00 C ATOM 0 H1 ALA A 1 1.759 0.127 -9.635 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.373 -1.456 -9.616 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.776 -1.159 -9.121 1.00 0.00 H new ATOM 0 HA ALA A 1 3.248 -0.223 -7.734 1.00 25.00 H new ATOM 0 HB1 ALA A 1 1.699 0.627 -5.989 1.00 25.00 H new ATOM 0 HB2 ALA A 1 1.417 1.436 -7.549 1.00 25.00 H new ATOM 0 HB3 ALA A 1 0.306 0.162 -6.994 1.00 25.00 H new ATOM 13 N THR A 2 2.504 -1.937 -5.697 1.00 25.00 N ATOM 14 CA THR A 2 2.496 -3.192 -4.938 1.00 25.00 C ATOM 15 C THR A 2 1.538 -3.156 -3.748 1.00 25.00 C ATOM 16 O THR A 2 1.163 -2.086 -3.263 1.00 25.00 O ATOM 17 CB THR A 2 3.907 -3.564 -4.425 1.00 25.00 C ATOM 18 OG1 THR A 2 3.850 -4.877 -3.884 1.00 25.00 O ATOM 19 CG2 THR A 2 4.392 -2.608 -3.329 1.00 25.00 C ATOM 0 H THR A 2 2.778 -1.116 -5.158 1.00 25.00 H new ATOM 0 HA THR A 2 2.151 -3.950 -5.641 1.00 25.00 H new ATOM 0 HB THR A 2 4.603 -3.499 -5.261 1.00 25.00 H new ATOM 0 HG1 THR A 2 4.750 -5.265 -3.871 1.00 25.00 H new ATOM 0 HG21 THR A 2 5.387 -2.908 -2.999 1.00 25.00 H new ATOM 0 HG22 THR A 2 4.431 -1.592 -3.723 1.00 25.00 H new ATOM 0 HG23 THR A 2 3.704 -2.643 -2.485 1.00 25.00 H new ATOM 27 N CYS A 3 1.129 -4.343 -3.327 1.00 25.00 N ATOM 28 CA CYS A 3 0.258 -4.557 -2.177 1.00 25.00 C ATOM 29 C CYS A 3 1.085 -5.189 -1.038 1.00 25.00 C ATOM 30 O CYS A 3 0.537 -5.667 -0.042 1.00 25.00 O ATOM 31 CB CYS A 3 -0.883 -5.487 -2.599 1.00 25.00 C ATOM 32 SG CYS A 3 -2.301 -5.525 -1.460 1.00 25.00 S ATOM 0 H CYS A 3 1.401 -5.211 -3.789 1.00 25.00 H new ATOM 0 HA CYS A 3 -0.162 -3.615 -1.824 1.00 25.00 H new ATOM 0 HB2 CYS A 3 -1.235 -5.182 -3.584 1.00 25.00 H new ATOM 0 HB3 CYS A 3 -0.489 -6.498 -2.700 1.00 25.00 H new ATOM 37 N ASP A 4 2.396 -5.248 -1.238 1.00 25.00 N ATOM 38 CA ASP A 4 3.314 -5.902 -0.297 1.00 25.00 C ATOM 39 C ASP A 4 3.339 -5.278 1.089 1.00 25.00 C ATOM 40 O ASP A 4 3.116 -4.082 1.266 1.00 25.00 O ATOM 41 CB ASP A 4 4.754 -5.843 -0.821 1.00 25.00 C ATOM 42 CG ASP A 4 4.999 -6.790 -1.968 1.00 25.00 C ATOM 43 OD1 ASP A 4 4.412 -7.889 -1.968 1.00 25.00 O ATOM 44 OD2 ASP A 4 5.772 -6.424 -2.881 1.00 25.00 O ATOM 0 H ASP A 4 2.858 -4.846 -2.054 1.00 25.00 H new ATOM 0 HA ASP A 4 2.937 -6.922 -0.216 1.00 25.00 H new ATOM 0 HB2 ASP A 4 4.977 -4.826 -1.142 1.00 25.00 H new ATOM 0 HB3 ASP A 4 5.441 -6.079 -0.008 1.00 25.00 H new ATOM 49 N LEU A 5 3.733 -6.100 2.052 1.00 25.00 N ATOM 50 CA LEU A 5 3.972 -5.668 3.428 1.00 25.00 C ATOM 51 C LEU A 5 5.460 -5.829 3.687 1.00 25.00 C ATOM 52 O LEU A 5 5.917 -6.345 4.699 1.00 25.00 O ATOM 53 CB LEU A 5 3.133 -6.510 4.402 1.00 25.00 C ATOM 54 CG LEU A 5 3.212 -8.039 4.195 1.00 25.00 C ATOM 55 CD1 LEU A 5 3.414 -8.777 5.510 1.00 25.00 C ATOM 56 CD2 LEU A 5 1.933 -8.549 3.510 1.00 25.00 C ATOM 0 H LEU A 5 3.898 -7.095 1.902 1.00 25.00 H new ATOM 0 HA LEU A 5 3.676 -4.630 3.578 1.00 25.00 H new ATOM 0 HB2 LEU A 5 3.450 -6.281 5.419 1.00 25.00 H new ATOM 0 HB3 LEU A 5 2.091 -6.202 4.317 1.00 25.00 H new ATOM 0 HG LEU A 5 4.075 -8.238 3.559 1.00 25.00 H new ATOM 0 HD11 LEU A 5 3.464 -9.849 5.321 1.00 25.00 H new ATOM 0 HD12 LEU A 5 4.343 -8.446 5.974 1.00 25.00 H new ATOM 0 HD13 LEU A 5 2.579 -8.565 6.178 1.00 25.00 H new ATOM 0 HD21 LEU A 5 2.001 -9.628 3.370 1.00 25.00 H new ATOM 0 HD22 LEU A 5 1.069 -8.318 4.134 1.00 25.00 H new ATOM 0 HD23 LEU A 5 1.821 -8.063 2.541 1.00 25.00 H new ATOM 68 N LEU A 6 6.197 -5.369 2.699 1.00 25.00 N ATOM 69 CA LEU A 6 7.656 -5.471 2.679 1.00 25.00 C ATOM 70 C LEU A 6 8.260 -4.466 3.646 1.00 25.00 C ATOM 71 O LEU A 6 9.285 -4.702 4.271 1.00 25.00 O ATOM 72 CB LEU A 6 8.160 -5.177 1.257 1.00 25.00 C ATOM 73 CG LEU A 6 9.677 -5.267 1.012 1.00 25.00 C ATOM 74 CD1 LEU A 6 10.206 -6.683 1.247 1.00 25.00 C ATOM 75 CD2 LEU A 6 9.978 -4.833 -0.422 1.00 25.00 C ATOM 0 H LEU A 6 5.806 -4.909 1.877 1.00 25.00 H new ATOM 0 HA LEU A 6 7.953 -6.476 2.979 1.00 25.00 H new ATOM 0 HB2 LEU A 6 7.667 -5.869 0.575 1.00 25.00 H new ATOM 0 HB3 LEU A 6 7.833 -4.173 0.984 1.00 25.00 H new ATOM 0 HG LEU A 6 10.178 -4.607 1.720 1.00 25.00 H new ATOM 0 HD11 LEU A 6 11.280 -6.705 1.064 1.00 25.00 H new ATOM 0 HD12 LEU A 6 10.007 -6.979 2.277 1.00 25.00 H new ATOM 0 HD13 LEU A 6 9.708 -7.375 0.568 1.00 25.00 H new ATOM 0 HD21 LEU A 6 11.051 -4.894 -0.603 1.00 25.00 H new ATOM 0 HD22 LEU A 6 9.455 -5.489 -1.118 1.00 25.00 H new ATOM 0 HD23 LEU A 6 9.643 -3.806 -0.569 1.00 25.00 H new ATOM 87 N SER A 7 7.602 -3.326 3.743 1.00 25.00 N ATOM 88 CA SER A 7 8.091 -2.201 4.524 1.00 25.00 C ATOM 89 C SER A 7 7.692 -2.217 5.980 1.00 25.00 C ATOM 90 O SER A 7 7.724 -1.183 6.647 1.00 25.00 O ATOM 91 CB SER A 7 7.505 -0.937 3.934 1.00 25.00 C ATOM 92 OG SER A 7 7.675 -0.907 2.525 1.00 25.00 O ATOM 0 H SER A 7 6.709 -3.152 3.281 1.00 25.00 H new ATOM 0 HA SER A 7 9.179 -2.257 4.483 1.00 25.00 H new ATOM 0 HB2 SER A 7 6.444 -0.876 4.177 1.00 25.00 H new ATOM 0 HB3 SER A 7 7.985 -0.066 4.380 1.00 25.00 H new ATOM 0 HG SER A 7 7.287 -0.082 2.166 1.00 25.00 H new ATOM 98 N GLY A 8 7.181 -3.338 6.443 1.00 25.00 N ATOM 99 CA GLY A 8 6.522 -3.322 7.726 1.00 25.00 C ATOM 100 C GLY A 8 5.072 -3.240 7.343 1.00 25.00 C ATOM 101 O GLY A 8 4.525 -4.136 6.707 1.00 25.00 O ATOM 0 H GLY A 8 7.207 -4.241 5.969 1.00 25.00 H new ATOM 0 HA2 GLY A 8 6.739 -4.219 8.305 1.00 25.00 H new ATOM 0 HA3 GLY A 8 6.831 -2.470 8.331 1.00 25.00 H new ATOM 105 N THR A 9 4.427 -2.195 7.819 1.00 25.00 N ATOM 106 CA THR A 9 3.038 -1.943 7.541 1.00 25.00 C ATOM 107 C THR A 9 2.655 -2.040 6.075 1.00 25.00 C ATOM 108 O THR A 9 3.471 -1.996 5.155 1.00 25.00 O ATOM 109 CB THR A 9 2.647 -0.558 8.074 1.00 25.00 C ATOM 110 OG1 THR A 9 1.718 0.096 7.207 1.00 25.00 O ATOM 111 CG2 THR A 9 3.861 0.377 8.250 1.00 25.00 C ATOM 0 H THR A 9 4.862 -1.492 8.416 1.00 25.00 H new ATOM 0 HA THR A 9 2.490 -2.736 8.049 1.00 25.00 H new ATOM 0 HB THR A 9 2.193 -0.745 9.047 1.00 25.00 H new ATOM 0 HG1 THR A 9 1.489 0.974 7.576 1.00 25.00 H new ATOM 0 HG21 THR A 9 3.525 1.342 8.629 1.00 25.00 H new ATOM 0 HG22 THR A 9 4.562 -0.066 8.957 1.00 25.00 H new ATOM 0 HG23 THR A 9 4.355 0.517 7.288 1.00 25.00 H new ATOM 119 N GLY A 10 1.370 -2.285 5.920 1.00 25.00 N ATOM 120 CA GLY A 10 0.794 -2.670 4.640 1.00 25.00 C ATOM 121 C GLY A 10 0.212 -4.065 4.754 1.00 25.00 C ATOM 122 O GLY A 10 -0.418 -4.579 3.832 1.00 25.00 O ATOM 0 H GLY A 10 0.690 -2.224 6.678 1.00 25.00 H new ATOM 0 HA2 GLY A 10 0.018 -1.962 4.349 1.00 25.00 H new ATOM 0 HA3 GLY A 10 1.557 -2.644 3.862 1.00 25.00 H new ATOM 126 N VAL A 11 0.372 -4.649 5.940 1.00 25.00 N ATOM 127 CA VAL A 11 -0.179 -5.967 6.264 1.00 25.00 C ATOM 128 C VAL A 11 -1.675 -5.942 6.051 1.00 25.00 C ATOM 129 O VAL A 11 -2.279 -6.852 5.480 1.00 25.00 O ATOM 130 CB VAL A 11 0.142 -6.336 7.729 1.00 25.00 C ATOM 131 CG1 VAL A 11 -0.366 -7.744 8.071 1.00 25.00 C ATOM 132 CG2 VAL A 11 1.653 -6.237 8.008 1.00 25.00 C ATOM 0 H VAL A 11 0.889 -4.221 6.708 1.00 25.00 H new ATOM 0 HA VAL A 11 0.271 -6.718 5.614 1.00 25.00 H new ATOM 0 HB VAL A 11 -0.375 -5.618 8.366 1.00 25.00 H new ATOM 0 HG11 VAL A 11 -0.125 -7.976 9.109 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -1.446 -7.785 7.931 1.00 25.00 H new ATOM 0 HG13 VAL A 11 0.113 -8.472 7.416 1.00 25.00 H new ATOM 0 HG21 VAL A 11 1.849 -6.502 9.047 1.00 25.00 H new ATOM 0 HG22 VAL A 11 2.190 -6.921 7.351 1.00 25.00 H new ATOM 0 HG23 VAL A 11 1.991 -5.217 7.824 1.00 25.00 H new ATOM 142 N LYS A 12 -2.260 -4.824 6.432 1.00 25.00 N ATOM 143 CA LYS A 12 -3.624 -4.527 6.098 1.00 25.00 C ATOM 144 C LYS A 12 -3.564 -4.031 4.660 1.00 25.00 C ATOM 145 O LYS A 12 -3.150 -2.903 4.402 1.00 25.00 O ATOM 146 CB LYS A 12 -4.150 -3.451 7.034 1.00 25.00 C ATOM 147 CG LYS A 12 -4.310 -3.899 8.503 1.00 25.00 C ATOM 148 CD LYS A 12 -5.357 -5.012 8.682 1.00 25.00 C ATOM 149 CE LYS A 12 -5.546 -5.344 10.168 1.00 25.00 C ATOM 150 NZ LYS A 12 -6.535 -6.467 10.381 1.00 25.00 N ATOM 0 H LYS A 12 -1.797 -4.101 6.982 1.00 25.00 H new ATOM 0 HA LYS A 12 -4.291 -5.383 6.198 1.00 25.00 H new ATOM 0 HB2 LYS A 12 -3.474 -2.596 7.000 1.00 25.00 H new ATOM 0 HB3 LYS A 12 -5.117 -3.108 6.665 1.00 25.00 H new ATOM 0 HG2 LYS A 12 -3.348 -4.249 8.877 1.00 25.00 H new ATOM 0 HG3 LYS A 12 -4.594 -3.040 9.110 1.00 25.00 H new ATOM 0 HD2 LYS A 12 -6.307 -4.697 8.251 1.00 25.00 H new ATOM 0 HD3 LYS A 12 -5.042 -5.905 8.142 1.00 25.00 H new ATOM 0 HE2 LYS A 12 -4.585 -5.621 10.602 1.00 25.00 H new ATOM 0 HE3 LYS A 12 -5.889 -4.455 10.696 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 -6.631 -6.657 11.399 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 -7.460 -6.194 9.991 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 -6.196 -7.324 9.899 1.00 25.00 H new ATOM 164 N HIS A 13 -3.928 -4.900 3.729 1.00 25.00 N ATOM 165 CA HIS A 13 -3.780 -4.639 2.291 1.00 25.00 C ATOM 166 C HIS A 13 -4.582 -3.458 1.741 1.00 25.00 C ATOM 167 O HIS A 13 -4.383 -3.042 0.600 1.00 25.00 O ATOM 168 CB HIS A 13 -4.111 -5.917 1.522 1.00 25.00 C ATOM 169 CG HIS A 13 -3.059 -6.976 1.654 1.00 25.00 C ATOM 170 ND1 HIS A 13 -3.295 -8.341 1.450 1.00 25.00 N ATOM 171 CD2 HIS A 13 -1.733 -6.900 1.958 1.00 25.00 C ATOM 172 CE1 HIS A 13 -2.155 -9.002 1.632 1.00 25.00 C ATOM 173 NE2 HIS A 13 -1.211 -8.153 1.937 1.00 25.00 N ATOM 0 H HIS A 13 -4.336 -5.810 3.942 1.00 25.00 H new ATOM 0 HA HIS A 13 -2.742 -4.340 2.148 1.00 25.00 H new ATOM 0 HB2 HIS A 13 -5.062 -6.312 1.880 1.00 25.00 H new ATOM 0 HB3 HIS A 13 -4.243 -5.675 0.467 1.00 25.00 H new ATOM 0 HD1 HIS A 13 -4.192 -8.759 1.203 1.00 25.00 H new ATOM 0 HD2 HIS A 13 -1.188 -5.994 2.179 1.00 25.00 H new ATOM 0 HE1 HIS A 13 -2.030 -10.071 1.542 1.00 25.00 H new ATOM 182 N SER A 14 -5.389 -2.840 2.585 1.00 25.00 N ATOM 183 CA SER A 14 -6.074 -1.596 2.249 1.00 25.00 C ATOM 184 C SER A 14 -5.088 -0.464 1.977 1.00 25.00 C ATOM 185 O SER A 14 -5.420 0.537 1.355 1.00 25.00 O ATOM 186 CB SER A 14 -6.982 -1.211 3.410 1.00 25.00 C ATOM 187 OG SER A 14 -7.005 -2.266 4.366 1.00 25.00 O ATOM 0 H SER A 14 -5.591 -3.183 3.524 1.00 25.00 H new ATOM 0 HA SER A 14 -6.654 -1.755 1.340 1.00 25.00 H new ATOM 0 HB2 SER A 14 -6.625 -0.292 3.875 1.00 25.00 H new ATOM 0 HB3 SER A 14 -7.990 -1.013 3.047 1.00 25.00 H new ATOM 0 HG SER A 14 -7.588 -2.017 5.114 1.00 25.00 H new ATOM 193 N ALA A 15 -3.860 -0.667 2.418 1.00 25.00 N ATOM 194 CA ALA A 15 -2.778 0.267 2.199 1.00 25.00 C ATOM 195 C ALA A 15 -2.557 0.572 0.715 1.00 25.00 C ATOM 196 O ALA A 15 -2.260 1.700 0.346 1.00 25.00 O ATOM 197 CB ALA A 15 -1.496 -0.274 2.826 1.00 25.00 C ATOM 0 H ALA A 15 -3.586 -1.496 2.945 1.00 25.00 H new ATOM 0 HA ALA A 15 -3.055 1.207 2.676 1.00 25.00 H new ATOM 0 HB1 ALA A 15 -0.683 0.433 2.659 1.00 25.00 H new ATOM 0 HB2 ALA A 15 -1.644 -0.410 3.897 1.00 25.00 H new ATOM 0 HB3 ALA A 15 -1.244 -1.232 2.370 1.00 25.00 H new ATOM 203 N CYS A 16 -2.734 -0.428 -0.133 1.00 25.00 N ATOM 204 CA CYS A 16 -2.602 -0.237 -1.579 1.00 25.00 C ATOM 205 C CYS A 16 -3.635 0.747 -2.094 1.00 25.00 C ATOM 206 O CYS A 16 -3.329 1.661 -2.862 1.00 25.00 O ATOM 207 CB CYS A 16 -2.753 -1.582 -2.297 1.00 25.00 C ATOM 208 SG CYS A 16 -3.621 -1.513 -3.904 1.00 25.00 S ATOM 0 H CYS A 16 -2.969 -1.380 0.148 1.00 25.00 H new ATOM 0 HA CYS A 16 -1.612 0.172 -1.783 1.00 25.00 H new ATOM 0 HB2 CYS A 16 -1.761 -2.004 -2.456 1.00 25.00 H new ATOM 0 HB3 CYS A 16 -3.290 -2.268 -1.641 1.00 25.00 H new ATOM 213 N ALA A 17 -4.851 0.577 -1.621 1.00 25.00 N ATOM 214 CA ALA A 17 -5.955 1.437 -2.025 1.00 25.00 C ATOM 215 C ALA A 17 -5.676 2.863 -1.589 1.00 25.00 C ATOM 216 O ALA A 17 -5.869 3.809 -2.345 1.00 25.00 O ATOM 217 CB ALA A 17 -7.279 0.934 -1.426 1.00 25.00 C ATOM 0 H ALA A 17 -5.106 -0.151 -0.953 1.00 25.00 H new ATOM 0 HA ALA A 17 -6.047 1.411 -3.111 1.00 25.00 H new ATOM 0 HB1 ALA A 17 -8.092 1.589 -1.739 1.00 25.00 H new ATOM 0 HB2 ALA A 17 -7.475 -0.080 -1.776 1.00 25.00 H new ATOM 0 HB3 ALA A 17 -7.210 0.936 -0.338 1.00 25.00 H new ATOM 223 N ALA A 18 -5.173 2.988 -0.377 1.00 25.00 N ATOM 224 CA ALA A 18 -4.837 4.287 0.188 1.00 25.00 C ATOM 225 C ALA A 18 -3.692 4.945 -0.573 1.00 25.00 C ATOM 226 O ALA A 18 -3.701 6.139 -0.808 1.00 25.00 O ATOM 227 CB ALA A 18 -4.485 4.139 1.674 1.00 25.00 C ATOM 0 H ALA A 18 -4.985 2.200 0.243 1.00 25.00 H new ATOM 0 HA ALA A 18 -5.709 4.935 0.094 1.00 25.00 H new ATOM 0 HB1 ALA A 18 -4.235 5.116 2.088 1.00 25.00 H new ATOM 0 HB2 ALA A 18 -5.339 3.725 2.211 1.00 25.00 H new ATOM 0 HB3 ALA A 18 -3.631 3.470 1.781 1.00 25.00 H new ATOM 233 N HIS A 19 -2.721 4.153 -0.991 1.00 25.00 N ATOM 234 CA HIS A 19 -1.590 4.663 -1.734 1.00 25.00 C ATOM 235 C HIS A 19 -2.055 5.284 -3.041 1.00 25.00 C ATOM 236 O HIS A 19 -1.529 6.296 -3.481 1.00 25.00 O ATOM 237 CB HIS A 19 -0.563 3.564 -2.012 1.00 25.00 C ATOM 238 CG HIS A 19 0.727 4.089 -2.563 1.00 25.00 C ATOM 239 ND1 HIS A 19 1.789 4.517 -1.760 1.00 25.00 N ATOM 240 CD2 HIS A 19 1.155 4.292 -3.838 1.00 25.00 C ATOM 241 CE1 HIS A 19 2.772 4.944 -2.544 1.00 25.00 C ATOM 242 NE2 HIS A 19 2.411 4.818 -3.793 1.00 25.00 N ATOM 0 H HIS A 19 -2.696 3.147 -0.825 1.00 25.00 H new ATOM 0 HA HIS A 19 -1.109 5.428 -1.125 1.00 25.00 H new ATOM 0 HB2 HIS A 19 -0.362 3.021 -1.088 1.00 25.00 H new ATOM 0 HB3 HIS A 19 -0.987 2.849 -2.716 1.00 25.00 H new ATOM 0 HD2 HIS A 19 0.594 4.073 -4.735 1.00 25.00 H new ATOM 0 HE1 HIS A 19 3.720 5.334 -2.203 1.00 25.00 H new ATOM 0 HE2 HIS A 19 2.977 5.072 -4.603 1.00 25.00 H new ATOM 251 N CYS A 20 -3.058 4.675 -3.648 1.00 25.00 N ATOM 252 CA CYS A 20 -3.634 5.205 -4.878 1.00 25.00 C ATOM 253 C CYS A 20 -4.460 6.457 -4.585 1.00 25.00 C ATOM 254 O CYS A 20 -4.366 7.445 -5.307 1.00 25.00 O ATOM 255 CB CYS A 20 -4.511 4.148 -5.534 1.00 25.00 C ATOM 256 SG CYS A 20 -3.607 2.632 -5.989 1.00 25.00 S ATOM 0 H CYS A 20 -3.492 3.815 -3.313 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.824 5.473 -5.556 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.322 3.887 -4.854 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.968 4.571 -6.428 1.00 25.00 H new ATOM 261 N LEU A 21 -5.236 6.430 -3.507 1.00 25.00 N ATOM 262 CA LEU A 21 -6.052 7.583 -3.103 1.00 25.00 C ATOM 263 C LEU A 21 -5.171 8.813 -2.864 1.00 25.00 C ATOM 264 O LEU A 21 -5.539 9.924 -3.218 1.00 25.00 O ATOM 265 CB LEU A 21 -6.829 7.266 -1.815 1.00 25.00 C ATOM 266 CG LEU A 21 -8.083 6.381 -1.870 1.00 25.00 C ATOM 267 CD1 LEU A 21 -8.556 6.077 -0.448 1.00 25.00 C ATOM 268 CD2 LEU A 21 -9.215 7.043 -2.644 1.00 25.00 C ATOM 0 H LEU A 21 -5.321 5.621 -2.891 1.00 25.00 H new ATOM 0 HA LEU A 21 -6.754 7.794 -3.910 1.00 25.00 H new ATOM 0 HB2 LEU A 21 -6.131 6.795 -1.123 1.00 25.00 H new ATOM 0 HB3 LEU A 21 -7.123 8.217 -1.372 1.00 25.00 H new ATOM 0 HG LEU A 21 -7.815 5.460 -2.389 1.00 25.00 H new ATOM 0 HD11 LEU A 21 -9.446 5.449 -0.487 1.00 25.00 H new ATOM 0 HD12 LEU A 21 -7.767 5.555 0.094 1.00 25.00 H new ATOM 0 HD13 LEU A 21 -8.792 7.010 0.064 1.00 25.00 H new ATOM 0 HD21 LEU A 21 -10.082 6.382 -2.658 1.00 25.00 H new ATOM 0 HD22 LEU A 21 -9.483 7.984 -2.163 1.00 25.00 H new ATOM 0 HD23 LEU A 21 -8.891 7.238 -3.666 1.00 25.00 H new ATOM 280 N LEU A 22 -3.979 8.597 -2.322 1.00 25.00 N ATOM 281 CA LEU A 22 -3.021 9.683 -2.076 1.00 25.00 C ATOM 282 C LEU A 22 -2.493 10.330 -3.360 1.00 25.00 C ATOM 283 O LEU A 22 -1.968 11.434 -3.324 1.00 25.00 O ATOM 284 CB LEU A 22 -1.833 9.160 -1.254 1.00 25.00 C ATOM 285 CG LEU A 22 -2.105 8.900 0.238 1.00 25.00 C ATOM 286 CD1 LEU A 22 -0.937 8.116 0.839 1.00 25.00 C ATOM 287 CD2 LEU A 22 -2.297 10.208 1.010 1.00 25.00 C ATOM 0 H LEU A 22 -3.645 7.675 -2.041 1.00 25.00 H new ATOM 0 HA LEU A 22 -3.565 10.451 -1.526 1.00 25.00 H new ATOM 0 HB2 LEU A 22 -1.485 8.231 -1.706 1.00 25.00 H new ATOM 0 HB3 LEU A 22 -1.017 9.879 -1.334 1.00 25.00 H new ATOM 0 HG LEU A 22 -3.026 8.323 0.320 1.00 25.00 H new ATOM 0 HD11 LEU A 22 -1.128 7.931 1.896 1.00 25.00 H new ATOM 0 HD12 LEU A 22 -0.831 7.165 0.318 1.00 25.00 H new ATOM 0 HD13 LEU A 22 -0.018 8.693 0.732 1.00 25.00 H new ATOM 0 HD21 LEU A 22 -2.487 9.986 2.060 1.00 25.00 H new ATOM 0 HD22 LEU A 22 -1.397 10.816 0.925 1.00 25.00 H new ATOM 0 HD23 LEU A 22 -3.144 10.754 0.595 1.00 25.00 H new ATOM 299 N ARG A 23 -2.659 9.668 -4.500 1.00 25.00 N ATOM 300 CA ARG A 23 -2.271 10.254 -5.791 1.00 25.00 C ATOM 301 C ARG A 23 -3.446 10.981 -6.427 1.00 25.00 C ATOM 302 O ARG A 23 -3.360 11.427 -7.564 1.00 25.00 O ATOM 303 CB ARG A 23 -1.818 9.180 -6.780 1.00 25.00 C ATOM 304 CG ARG A 23 -0.681 8.299 -6.308 1.00 25.00 C ATOM 305 CD ARG A 23 0.025 7.690 -7.515 1.00 25.00 C ATOM 306 NE ARG A 23 -0.937 7.059 -8.438 1.00 25.00 N ATOM 307 CZ ARG A 23 -0.666 6.633 -9.665 1.00 25.00 C ATOM 308 NH1 ARG A 23 0.533 6.716 -10.193 1.00 25.00 N ATOM 309 NH2 ARG A 23 -1.628 6.126 -10.378 1.00 25.00 N ATOM 0 H ARG A 23 -3.057 8.731 -4.563 1.00 25.00 H new ATOM 0 HA ARG A 23 -1.452 10.943 -5.584 1.00 25.00 H new ATOM 0 HB2 ARG A 23 -2.672 8.546 -7.017 1.00 25.00 H new ATOM 0 HB3 ARG A 23 -1.516 9.668 -7.707 1.00 25.00 H new ATOM 0 HG2 ARG A 23 0.025 8.883 -5.717 1.00 25.00 H new ATOM 0 HG3 ARG A 23 -1.063 7.510 -5.660 1.00 25.00 H new ATOM 0 HD2 ARG A 23 0.583 8.465 -8.042 1.00 25.00 H new ATOM 0 HD3 ARG A 23 0.750 6.948 -7.179 1.00 25.00 H new ATOM 0 HE ARG A 23 -1.893 6.940 -8.104 1.00 25.00 H new ATOM 0 HH11 ARG A 23 1.300 7.120 -9.656 1.00 25.00 H new ATOM 0 HH12 ARG A 23 0.698 6.376 -11.140 1.00 25.00 H new ATOM 0 HH21 ARG A 23 -2.570 6.062 -9.992 1.00 25.00 H new ATOM 0 HH22 ARG A 23 -1.441 5.793 -11.324 1.00 25.00 H new ATOM 323 N GLY A 24 -4.568 11.023 -5.727 1.00 25.00 N ATOM 324 CA GLY A 24 -5.776 11.609 -6.280 1.00 25.00 C ATOM 325 C GLY A 24 -6.565 10.625 -7.124 1.00 25.00 C ATOM 326 O GLY A 24 -7.511 11.014 -7.803 1.00 25.00 O ATOM 0 H GLY A 24 -4.667 10.660 -4.779 1.00 25.00 H new ATOM 0 HA2 GLY A 24 -6.405 11.972 -5.467 1.00 25.00 H new ATOM 0 HA3 GLY A 24 -5.511 12.474 -6.888 1.00 25.00 H new ATOM 330 N ASN A 25 -6.198 9.349 -7.085 1.00 25.00 N ATOM 331 CA ASN A 25 -6.952 8.330 -7.817 1.00 25.00 C ATOM 332 C ASN A 25 -8.171 7.961 -6.987 1.00 25.00 C ATOM 333 O ASN A 25 -8.209 8.191 -5.789 1.00 25.00 O ATOM 334 CB ASN A 25 -6.133 7.052 -8.055 1.00 25.00 C ATOM 335 CG ASN A 25 -4.922 7.277 -8.918 1.00 25.00 C ATOM 336 OD1 ASN A 25 -3.824 6.836 -8.579 1.00 25.00 O ATOM 337 ND2 ASN A 25 -5.094 7.925 -10.036 1.00 25.00 N ATOM 0 H ASN A 25 -5.396 8.996 -6.563 1.00 25.00 H new ATOM 0 HA ASN A 25 -7.221 8.743 -8.789 1.00 25.00 H new ATOM 0 HB2 ASN A 25 -5.816 6.647 -7.094 1.00 25.00 H new ATOM 0 HB3 ASN A 25 -6.770 6.302 -8.523 1.00 25.00 H new ATOM 0 HD21 ASN A 25 -4.304 8.081 -10.662 1.00 25.00 H new ATOM 0 HD22 ASN A 25 -6.019 8.276 -10.285 1.00 25.00 H new ATOM 344 N ARG A 26 -9.138 7.323 -7.623 1.00 25.00 N ATOM 345 CA ARG A 26 -10.368 6.882 -6.973 1.00 25.00 C ATOM 346 C ARG A 26 -10.160 5.720 -5.991 1.00 25.00 C ATOM 347 O ARG A 26 -11.101 5.306 -5.317 1.00 25.00 O ATOM 348 CB ARG A 26 -11.388 6.498 -8.054 1.00 25.00 C ATOM 349 CG ARG A 26 -12.405 7.601 -8.475 1.00 25.00 C ATOM 350 CD ARG A 26 -11.861 9.047 -8.524 1.00 25.00 C ATOM 351 NE ARG A 26 -10.777 9.257 -9.499 1.00 25.00 N ATOM 352 CZ ARG A 26 -10.095 10.389 -9.644 1.00 25.00 C ATOM 353 NH1 ARG A 26 -10.358 11.457 -8.929 1.00 25.00 N ATOM 354 NH2 ARG A 26 -9.128 10.453 -10.506 1.00 25.00 N ATOM 0 H ARG A 26 -9.095 7.092 -8.616 1.00 25.00 H new ATOM 0 HA ARG A 26 -10.738 7.713 -6.372 1.00 25.00 H new ATOM 0 HB2 ARG A 26 -10.841 6.182 -8.942 1.00 25.00 H new ATOM 0 HB3 ARG A 26 -11.950 5.633 -7.701 1.00 25.00 H new ATOM 0 HG2 ARG A 26 -12.796 7.348 -9.461 1.00 25.00 H new ATOM 0 HG3 ARG A 26 -13.246 7.574 -7.782 1.00 25.00 H new ATOM 0 HD2 ARG A 26 -12.682 9.723 -8.761 1.00 25.00 H new ATOM 0 HD3 ARG A 26 -11.499 9.320 -7.533 1.00 25.00 H new ATOM 0 HE ARG A 26 -10.531 8.476 -10.108 1.00 25.00 H new ATOM 0 HH11 ARG A 26 -11.106 11.435 -8.236 1.00 25.00 H new ATOM 0 HH12 ARG A 26 -9.815 12.309 -9.066 1.00 25.00 H new ATOM 0 HH21 ARG A 26 -8.893 9.636 -11.070 1.00 25.00 H new ATOM 0 HH22 ARG A 26 -8.603 11.320 -10.620 1.00 25.00 H new ATOM 368 N GLY A 27 -8.951 5.175 -5.923 1.00 25.00 N ATOM 369 CA GLY A 27 -8.651 4.104 -4.978 1.00 25.00 C ATOM 370 C GLY A 27 -7.856 3.044 -5.700 1.00 25.00 C ATOM 371 O GLY A 27 -7.364 3.318 -6.783 1.00 25.00 O ATOM 0 H GLY A 27 -8.164 5.455 -6.509 1.00 25.00 H new ATOM 0 HA2 GLY A 27 -8.085 4.492 -4.131 1.00 25.00 H new ATOM 0 HA3 GLY A 27 -9.573 3.681 -4.578 1.00 25.00 H new ATOM 375 N GLY A 28 -7.730 1.851 -5.138 1.00 25.00 N ATOM 376 CA GLY A 28 -7.007 0.777 -5.805 1.00 25.00 C ATOM 377 C GLY A 28 -7.402 -0.569 -5.237 1.00 25.00 C ATOM 378 O GLY A 28 -8.080 -0.609 -4.213 1.00 25.00 O ATOM 0 H GLY A 28 -8.116 1.602 -4.227 1.00 25.00 H new ATOM 0 HA2 GLY A 28 -7.216 0.801 -6.875 1.00 25.00 H new ATOM 0 HA3 GLY A 28 -5.934 0.926 -5.686 1.00 25.00 H new ATOM 382 N TYR A 29 -7.015 -1.657 -5.891 1.00 25.00 N ATOM 383 CA TYR A 29 -7.301 -2.997 -5.414 1.00 25.00 C ATOM 384 C TYR A 29 -6.064 -3.867 -5.582 1.00 25.00 C ATOM 385 O TYR A 29 -5.165 -3.510 -6.342 1.00 25.00 O ATOM 386 CB TYR A 29 -8.513 -3.606 -6.128 1.00 25.00 C ATOM 387 CG TYR A 29 -8.301 -3.882 -7.602 1.00 25.00 C ATOM 388 CD1 TYR A 29 -8.584 -2.898 -8.572 1.00 25.00 C ATOM 389 CD2 TYR A 29 -7.829 -5.140 -8.038 1.00 25.00 C ATOM 390 CE1 TYR A 29 -8.411 -3.169 -9.955 1.00 25.00 C ATOM 391 CE2 TYR A 29 -7.653 -5.409 -9.420 1.00 25.00 C ATOM 392 CZ TYR A 29 -7.949 -4.427 -10.362 1.00 25.00 C ATOM 393 OH TYR A 29 -7.787 -4.698 -11.697 1.00 25.00 O ATOM 0 H TYR A 29 -6.494 -1.631 -6.767 1.00 25.00 H new ATOM 0 HA TYR A 29 -7.558 -2.944 -4.356 1.00 25.00 H new ATOM 0 HB2 TYR A 29 -8.780 -4.539 -5.632 1.00 25.00 H new ATOM 0 HB3 TYR A 29 -9.362 -2.931 -6.016 1.00 25.00 H new ATOM 0 HD1 TYR A 29 -8.937 -1.926 -8.259 1.00 25.00 H new ATOM 0 HD2 TYR A 29 -7.600 -5.905 -7.311 1.00 25.00 H new ATOM 0 HE1 TYR A 29 -8.634 -2.409 -10.689 1.00 25.00 H new ATOM 0 HE2 TYR A 29 -7.290 -6.374 -9.741 1.00 25.00 H new ATOM 0 HH TYR A 29 -7.459 -5.615 -11.807 1.00 25.00 H new ATOM 403 N CYS A 30 -6.002 -4.981 -4.866 1.00 25.00 N ATOM 404 CA CYS A 30 -4.853 -5.879 -4.954 1.00 25.00 C ATOM 405 C CYS A 30 -5.170 -7.152 -5.727 1.00 25.00 C ATOM 406 O CYS A 30 -6.151 -7.832 -5.449 1.00 25.00 O ATOM 407 CB CYS A 30 -4.369 -6.268 -3.559 1.00 25.00 C ATOM 408 SG CYS A 30 -3.859 -4.837 -2.563 1.00 25.00 S ATOM 0 H CYS A 30 -6.729 -5.286 -4.219 1.00 25.00 H new ATOM 0 HA CYS A 30 -4.076 -5.333 -5.489 1.00 25.00 H new ATOM 0 HB2 CYS A 30 -5.165 -6.801 -3.039 1.00 25.00 H new ATOM 0 HB3 CYS A 30 -3.530 -6.958 -3.650 1.00 25.00 H new ATOM 413 N ASN A 31 -4.283 -7.499 -6.645 1.00 25.00 N ATOM 414 CA ASN A 31 -4.343 -8.776 -7.348 1.00 25.00 C ATOM 415 C ASN A 31 -3.769 -9.835 -6.416 1.00 25.00 C ATOM 416 O ASN A 31 -2.989 -9.516 -5.518 1.00 25.00 O ATOM 417 CB ASN A 31 -3.486 -8.736 -8.621 1.00 25.00 C ATOM 418 CG ASN A 31 -4.100 -7.902 -9.709 1.00 25.00 C ATOM 419 OD1 ASN A 31 -5.301 -7.822 -9.831 1.00 25.00 O ATOM 420 ND2 ASN A 31 -3.275 -7.302 -10.520 1.00 25.00 N ATOM 0 H ASN A 31 -3.501 -6.907 -6.926 1.00 25.00 H new ATOM 0 HA ASN A 31 -5.374 -8.994 -7.627 1.00 25.00 H new ATOM 0 HB2 ASN A 31 -2.500 -8.339 -8.378 1.00 25.00 H new ATOM 0 HB3 ASN A 31 -3.339 -9.752 -8.987 1.00 25.00 H new ATOM 0 HD21 ASN A 31 -3.636 -6.740 -11.291 1.00 25.00 H new ATOM 0 HD22 ASN A 31 -2.268 -7.394 -10.384 1.00 25.00 H new ATOM 427 N GLY A 32 -4.066 -11.100 -6.692 1.00 25.00 N ATOM 428 CA GLY A 32 -3.526 -12.201 -5.898 1.00 25.00 C ATOM 429 C GLY A 32 -2.022 -12.417 -6.016 1.00 25.00 C ATOM 430 O GLY A 32 -1.478 -13.307 -5.386 1.00 25.00 O ATOM 0 H GLY A 32 -4.676 -11.390 -7.457 1.00 25.00 H new ATOM 0 HA2 GLY A 32 -3.769 -12.024 -4.850 1.00 25.00 H new ATOM 0 HA3 GLY A 32 -4.032 -13.121 -6.192 1.00 25.00 H new ATOM 434 N ARG A 33 -1.346 -11.584 -6.802 1.00 25.00 N ATOM 435 CA ARG A 33 0.098 -11.632 -6.951 1.00 25.00 C ATOM 436 C ARG A 33 0.753 -10.452 -6.236 1.00 25.00 C ATOM 437 O ARG A 33 1.860 -10.063 -6.561 1.00 25.00 O ATOM 438 CB ARG A 33 0.501 -11.668 -8.431 1.00 25.00 C ATOM 439 CG ARG A 33 0.024 -12.915 -9.161 1.00 25.00 C ATOM 440 CD ARG A 33 0.681 -13.029 -10.531 1.00 25.00 C ATOM 441 NE ARG A 33 0.236 -14.237 -11.250 1.00 25.00 N ATOM 442 CZ ARG A 33 0.671 -14.622 -12.446 1.00 25.00 C ATOM 443 NH1 ARG A 33 1.558 -13.937 -13.125 1.00 25.00 N ATOM 444 NH2 ARG A 33 0.202 -15.721 -12.969 1.00 25.00 N ATOM 0 H ARG A 33 -1.792 -10.853 -7.356 1.00 25.00 H new ATOM 0 HA ARG A 33 0.454 -12.552 -6.488 1.00 25.00 H new ATOM 0 HB2 ARG A 33 0.097 -10.788 -8.931 1.00 25.00 H new ATOM 0 HB3 ARG A 33 1.587 -11.606 -8.505 1.00 25.00 H new ATOM 0 HG2 ARG A 33 0.256 -13.799 -8.568 1.00 25.00 H new ATOM 0 HG3 ARG A 33 -1.060 -12.882 -9.275 1.00 25.00 H new ATOM 0 HD2 ARG A 33 0.444 -12.145 -11.123 1.00 25.00 H new ATOM 0 HD3 ARG A 33 1.764 -13.053 -10.414 1.00 25.00 H new ATOM 0 HE ARG A 33 -0.462 -14.824 -10.793 1.00 25.00 H new ATOM 0 HH11 ARG A 33 1.941 -13.074 -12.739 1.00 25.00 H new ATOM 0 HH12 ARG A 33 1.866 -14.267 -14.040 1.00 25.00 H new ATOM 0 HH21 ARG A 33 -0.489 -16.273 -12.461 1.00 25.00 H new ATOM 0 HH22 ARG A 33 0.527 -16.029 -13.886 1.00 25.00 H new ATOM 458 N ALA A 34 0.006 -9.874 -5.300 1.00 25.00 N ATOM 459 CA ALA A 34 0.439 -8.747 -4.461 1.00 25.00 C ATOM 460 C ALA A 34 0.737 -7.509 -5.294 1.00 25.00 C ATOM 461 O ALA A 34 1.488 -6.627 -4.904 1.00 25.00 O ATOM 462 CB ALA A 34 1.643 -9.136 -3.575 1.00 25.00 C ATOM 0 H ALA A 34 -0.945 -10.181 -5.094 1.00 25.00 H new ATOM 0 HA ALA A 34 -0.390 -8.498 -3.798 1.00 25.00 H new ATOM 0 HB1 ALA A 34 1.939 -8.281 -2.967 1.00 25.00 H new ATOM 0 HB2 ALA A 34 1.363 -9.965 -2.924 1.00 25.00 H new ATOM 0 HB3 ALA A 34 2.478 -9.437 -4.208 1.00 25.00 H new ATOM 468 N ILE A 35 0.060 -7.421 -6.422 1.00 25.00 N ATOM 469 CA ILE A 35 0.169 -6.242 -7.281 1.00 25.00 C ATOM 470 C ILE A 35 -0.989 -5.340 -6.934 1.00 25.00 C ATOM 471 O ILE A 35 -2.095 -5.797 -6.720 1.00 25.00 O ATOM 472 CB ILE A 35 0.114 -6.581 -8.780 1.00 25.00 C ATOM 473 CG1 ILE A 35 1.194 -7.628 -9.108 1.00 25.00 C ATOM 474 CG2 ILE A 35 0.305 -5.293 -9.658 1.00 25.00 C ATOM 475 CD1 ILE A 35 1.245 -8.024 -10.559 1.00 25.00 C ATOM 0 H ILE A 35 -0.570 -8.144 -6.770 1.00 25.00 H new ATOM 0 HA ILE A 35 1.136 -5.770 -7.108 1.00 25.00 H new ATOM 0 HB ILE A 35 -0.868 -6.993 -9.012 1.00 25.00 H new ATOM 0 HG12 ILE A 35 2.167 -7.234 -8.815 1.00 25.00 H new ATOM 0 HG13 ILE A 35 1.016 -8.519 -8.505 1.00 25.00 H new ATOM 0 HG21 ILE A 35 0.262 -5.562 -10.713 1.00 25.00 H new ATOM 0 HG22 ILE A 35 -0.487 -4.579 -9.433 1.00 25.00 H new ATOM 0 HG23 ILE A 35 1.273 -4.843 -9.438 1.00 25.00 H new ATOM 0 HD11 ILE A 35 2.031 -8.764 -10.707 1.00 25.00 H new ATOM 0 HD12 ILE A 35 0.286 -8.450 -10.854 1.00 25.00 H new ATOM 0 HD13 ILE A 35 1.455 -7.145 -11.169 1.00 25.00 H new ATOM 487 N CYS A 36 -0.712 -4.058 -6.894 1.00 25.00 N ATOM 488 CA CYS A 36 -1.714 -3.035 -6.591 1.00 25.00 C ATOM 489 C CYS A 36 -2.091 -2.322 -7.881 1.00 25.00 C ATOM 490 O CYS A 36 -1.207 -1.863 -8.625 1.00 25.00 O ATOM 491 CB CYS A 36 -1.157 -2.040 -5.579 1.00 25.00 C ATOM 492 SG CYS A 36 -2.277 -0.668 -5.163 1.00 25.00 S ATOM 0 H CYS A 36 0.219 -3.681 -7.071 1.00 25.00 H new ATOM 0 HA CYS A 36 -2.600 -3.501 -6.159 1.00 25.00 H new ATOM 0 HB2 CYS A 36 -0.906 -2.576 -4.664 1.00 25.00 H new ATOM 0 HB3 CYS A 36 -0.228 -1.626 -5.971 1.00 25.00 H new ATOM 497 N VAL A 37 -3.386 -2.240 -8.151 1.00 25.00 N ATOM 498 CA VAL A 37 -3.908 -1.666 -9.372 1.00 25.00 C ATOM 499 C VAL A 37 -4.803 -0.512 -8.980 1.00 25.00 C ATOM 500 O VAL A 37 -5.905 -0.687 -8.462 1.00 25.00 O ATOM 501 CB VAL A 37 -4.720 -2.710 -10.178 1.00 25.00 C ATOM 502 CG1 VAL A 37 -5.241 -2.098 -11.492 1.00 25.00 C ATOM 503 CG2 VAL A 37 -3.858 -3.941 -10.487 1.00 25.00 C ATOM 0 H VAL A 37 -4.110 -2.577 -7.516 1.00 25.00 H new ATOM 0 HA VAL A 37 -3.087 -1.331 -10.006 1.00 25.00 H new ATOM 0 HB VAL A 37 -5.571 -3.016 -9.570 1.00 25.00 H new ATOM 0 HG11 VAL A 37 -5.809 -2.848 -12.043 1.00 25.00 H new ATOM 0 HG12 VAL A 37 -5.885 -1.248 -11.267 1.00 25.00 H new ATOM 0 HG13 VAL A 37 -4.398 -1.764 -12.097 1.00 25.00 H new ATOM 0 HG21 VAL A 37 -4.445 -4.663 -11.054 1.00 25.00 H new ATOM 0 HG22 VAL A 37 -2.990 -3.639 -11.073 1.00 25.00 H new ATOM 0 HG23 VAL A 37 -3.525 -4.396 -9.554 1.00 25.00 H new ATOM 513 N CYS A 38 -4.277 0.677 -9.180 1.00 25.00 N ATOM 514 CA CYS A 38 -5.008 1.907 -8.904 1.00 25.00 C ATOM 515 C CYS A 38 -6.132 2.102 -9.917 1.00 25.00 C ATOM 516 O CYS A 38 -6.025 1.690 -11.071 1.00 25.00 O ATOM 517 CB CYS A 38 -4.070 3.119 -8.965 1.00 25.00 C ATOM 518 SG CYS A 38 -2.704 3.083 -7.752 1.00 25.00 S ATOM 0 H CYS A 38 -3.333 0.824 -9.538 1.00 25.00 H new ATOM 0 HA CYS A 38 -5.430 1.824 -7.902 1.00 25.00 H new ATOM 0 HB2 CYS A 38 -3.647 3.185 -9.967 1.00 25.00 H new ATOM 0 HB3 CYS A 38 -4.656 4.024 -8.806 1.00 25.00 H new ATOM 523 N ARG A 39 -7.185 2.776 -9.480 1.00 25.00 N ATOM 524 CA ARG A 39 -8.280 3.178 -10.343 1.00 25.00 C ATOM 525 C ARG A 39 -7.805 4.466 -10.993 1.00 25.00 C ATOM 526 O ARG A 39 -6.747 4.978 -10.622 1.00 25.00 O ATOM 527 CB ARG A 39 -9.539 3.452 -9.507 1.00 25.00 C ATOM 528 CG ARG A 39 -10.092 2.226 -8.778 1.00 25.00 C ATOM 529 CD ARG A 39 -11.144 2.654 -7.759 1.00 25.00 C ATOM 530 NE ARG A 39 -11.720 1.511 -7.032 1.00 25.00 N ATOM 531 CZ ARG A 39 -12.409 1.595 -5.896 1.00 25.00 C ATOM 532 NH1 ARG A 39 -12.619 2.733 -5.275 1.00 25.00 N ATOM 533 NH2 ARG A 39 -12.896 0.506 -5.371 1.00 25.00 N ATOM 0 H ARG A 39 -7.302 3.061 -8.508 1.00 25.00 H new ATOM 0 HA ARG A 39 -8.534 2.409 -11.073 1.00 25.00 H new ATOM 0 HB2 ARG A 39 -9.312 4.225 -8.772 1.00 25.00 H new ATOM 0 HB3 ARG A 39 -10.315 3.852 -10.160 1.00 25.00 H new ATOM 0 HG2 ARG A 39 -10.530 1.533 -9.496 1.00 25.00 H new ATOM 0 HG3 ARG A 39 -9.283 1.696 -8.276 1.00 25.00 H new ATOM 0 HD2 ARG A 39 -10.695 3.345 -7.046 1.00 25.00 H new ATOM 0 HD3 ARG A 39 -11.941 3.195 -8.269 1.00 25.00 H new ATOM 0 HE ARG A 39 -11.580 0.582 -7.430 1.00 25.00 H new ATOM 0 HH11 ARG A 39 -12.248 3.601 -5.661 1.00 25.00 H new ATOM 0 HH12 ARG A 39 -13.153 2.749 -4.406 1.00 25.00 H new ATOM 0 HH21 ARG A 39 -12.747 -0.392 -5.830 1.00 25.00 H new ATOM 0 HH22 ARG A 39 -13.426 0.552 -4.501 1.00 25.00 H new ATOM 547 N ASN A 40 -8.585 5.004 -11.921 1.00 25.00 N ATOM 548 CA ASN A 40 -8.293 6.295 -12.501 1.00 25.00 C ATOM 549 C ASN A 40 -8.236 7.343 -11.398 1.00 25.00 C ATOM 550 O ASN A 40 -7.554 8.360 -11.580 1.00 25.00 O ATOM 551 CB ASN A 40 -9.334 6.688 -13.570 1.00 25.00 C ATOM 552 CG ASN A 40 -10.730 6.899 -13.001 1.00 25.00 C ATOM 553 OD1 ASN A 40 -10.975 7.782 -12.195 1.00 25.00 O ATOM 554 ND2 ASN A 40 -11.654 6.089 -13.440 1.00 25.00 N ATOM 555 OXT ASN A 40 -8.866 7.115 -10.347 1.00 25.00 O ATOM 0 H ASN A 40 -9.427 4.559 -12.285 1.00 25.00 H new ATOM 0 HA ASN A 40 -7.326 6.238 -13.000 1.00 25.00 H new ATOM 0 HB2 ASN A 40 -9.009 7.603 -14.065 1.00 25.00 H new ATOM 0 HB3 ASN A 40 -9.374 5.910 -14.332 1.00 25.00 H new ATOM 0 HD21 ASN A 40 -12.614 6.184 -13.109 1.00 25.00 H new ATOM 0 HD22 ASN A 40 -11.416 5.361 -14.114 1.00 25.00 H new