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+ 173:sc= 0.403 (180deg=0.38) USER MOD Single : A 2 THR OG1 : rot 156:sc= 0.766 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0934 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HE2:sc= 0.84 K(o=0.84,f=-2.5!) USER MOD Single : A 14 SER OG : rot 180:sc= 0.165 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 1.16 K(o=1.2,f=-7!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.0135 K(o=-0.013,f=-1.3) USER MOD Single : A 40 ASN : amide:sc= -0.164 K(o=-0.16,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.647 -0.644 -8.668 1.00 0.00 N ATOM 2 CA ALA A 1 2.264 -0.566 -7.307 1.00 25.00 C ATOM 3 C ALA A 1 2.176 -1.927 -6.633 1.00 25.00 C ATOM 4 O ALA A 1 1.789 -2.882 -7.287 1.00 25.00 O ATOM 5 CB ALA A 1 1.559 0.535 -6.453 1.00 25.00 C ATOM 0 H1 ALA A 1 1.599 0.309 -9.083 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.225 -1.258 -9.277 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.687 -1.037 -8.592 1.00 0.00 H new ATOM 0 HA ALA A 1 3.315 -0.290 -7.399 1.00 25.00 H new ATOM 0 HB1 ALA A 1 2.019 0.580 -5.466 1.00 25.00 H new ATOM 0 HB2 ALA A 1 1.664 1.501 -6.946 1.00 25.00 H new ATOM 0 HB3 ALA A 1 0.501 0.294 -6.350 1.00 25.00 H new ATOM 13 N THR A 2 2.501 -2.025 -5.348 1.00 25.00 N ATOM 14 CA THR A 2 2.425 -3.303 -4.634 1.00 25.00 C ATOM 15 C THR A 2 1.393 -3.248 -3.510 1.00 25.00 C ATOM 16 O THR A 2 1.013 -2.167 -3.050 1.00 25.00 O ATOM 17 CB THR A 2 3.800 -3.729 -4.048 1.00 25.00 C ATOM 18 OG1 THR A 2 3.653 -5.006 -3.435 1.00 25.00 O ATOM 19 CG2 THR A 2 4.301 -2.747 -2.988 1.00 25.00 C ATOM 0 H THR A 2 2.819 -1.241 -4.778 1.00 25.00 H new ATOM 0 HA THR A 2 2.119 -4.047 -5.369 1.00 25.00 H new ATOM 0 HB THR A 2 4.522 -3.750 -4.864 1.00 25.00 H new ATOM 0 HG1 THR A 2 4.521 -5.460 -3.412 1.00 25.00 H new ATOM 0 HG21 THR A 2 5.265 -3.084 -2.606 1.00 25.00 H new ATOM 0 HG22 THR A 2 4.413 -1.758 -3.432 1.00 25.00 H new ATOM 0 HG23 THR A 2 3.583 -2.698 -2.169 1.00 25.00 H new ATOM 27 N CYS A 3 0.928 -4.422 -3.115 1.00 25.00 N ATOM 28 CA CYS A 3 -0.036 -4.607 -2.039 1.00 25.00 C ATOM 29 C CYS A 3 0.687 -5.241 -0.837 1.00 25.00 C ATOM 30 O CYS A 3 0.069 -5.549 0.188 1.00 25.00 O ATOM 31 CB CYS A 3 -1.155 -5.527 -2.548 1.00 25.00 C ATOM 32 SG CYS A 3 -2.610 -5.661 -1.462 1.00 25.00 S ATOM 0 H CYS A 3 1.219 -5.300 -3.546 1.00 25.00 H new ATOM 0 HA CYS A 3 -0.469 -3.656 -1.728 1.00 25.00 H new ATOM 0 HB2 CYS A 3 -1.483 -5.167 -3.523 1.00 25.00 H new ATOM 0 HB3 CYS A 3 -0.742 -6.524 -2.699 1.00 25.00 H new ATOM 37 N ASP A 4 1.984 -5.475 -0.996 1.00 25.00 N ATOM 38 CA ASP A 4 2.804 -6.139 0.023 1.00 25.00 C ATOM 39 C ASP A 4 2.972 -5.342 1.302 1.00 25.00 C ATOM 40 O ASP A 4 2.927 -4.116 1.306 1.00 25.00 O ATOM 41 CB ASP A 4 4.220 -6.382 -0.514 1.00 25.00 C ATOM 42 CG ASP A 4 4.271 -7.485 -1.534 1.00 25.00 C ATOM 43 OD1 ASP A 4 3.667 -8.545 -1.278 1.00 25.00 O ATOM 44 OD2 ASP A 4 4.904 -7.294 -2.594 1.00 25.00 O ATOM 0 H ASP A 4 2.502 -5.211 -1.834 1.00 25.00 H new ATOM 0 HA ASP A 4 2.270 -7.062 0.250 1.00 25.00 H new ATOM 0 HB2 ASP A 4 4.598 -5.462 -0.960 1.00 25.00 H new ATOM 0 HB3 ASP A 4 4.882 -6.629 0.316 1.00 25.00 H new ATOM 49 N LEU A 5 3.300 -6.065 2.364 1.00 25.00 N ATOM 50 CA LEU A 5 3.679 -5.471 3.645 1.00 25.00 C ATOM 51 C LEU A 5 5.164 -5.731 3.832 1.00 25.00 C ATOM 52 O LEU A 5 5.657 -6.124 4.883 1.00 25.00 O ATOM 53 CB LEU A 5 2.848 -6.081 4.782 1.00 25.00 C ATOM 54 CG LEU A 5 2.846 -7.622 4.851 1.00 25.00 C ATOM 55 CD1 LEU A 5 3.155 -8.117 6.255 1.00 25.00 C ATOM 56 CD2 LEU A 5 1.493 -8.174 4.394 1.00 25.00 C ATOM 0 H LEU A 5 3.312 -7.085 2.364 1.00 25.00 H new ATOM 0 HA LEU A 5 3.484 -4.399 3.658 1.00 25.00 H new ATOM 0 HB2 LEU A 5 3.221 -5.693 5.730 1.00 25.00 H new ATOM 0 HB3 LEU A 5 1.818 -5.738 4.680 1.00 25.00 H new ATOM 0 HG LEU A 5 3.628 -7.982 4.183 1.00 25.00 H new ATOM 0 HD11 LEU A 5 3.145 -9.207 6.267 1.00 25.00 H new ATOM 0 HD12 LEU A 5 4.139 -7.760 6.558 1.00 25.00 H new ATOM 0 HD13 LEU A 5 2.403 -7.740 6.948 1.00 25.00 H new ATOM 0 HD21 LEU A 5 1.507 -9.263 4.448 1.00 25.00 H new ATOM 0 HD22 LEU A 5 0.705 -7.789 5.041 1.00 25.00 H new ATOM 0 HD23 LEU A 5 1.302 -7.864 3.366 1.00 25.00 H new ATOM 68 N LEU A 6 5.863 -5.484 2.743 1.00 25.00 N ATOM 69 CA LEU A 6 7.307 -5.705 2.657 1.00 25.00 C ATOM 70 C LEU A 6 8.021 -4.654 3.488 1.00 25.00 C ATOM 71 O LEU A 6 9.080 -4.881 4.055 1.00 25.00 O ATOM 72 CB LEU A 6 7.749 -5.591 1.189 1.00 25.00 C ATOM 73 CG LEU A 6 9.239 -5.827 0.882 1.00 25.00 C ATOM 74 CD1 LEU A 6 9.677 -7.248 1.245 1.00 25.00 C ATOM 75 CD2 LEU A 6 9.488 -5.575 -0.605 1.00 25.00 C ATOM 0 H LEU A 6 5.450 -5.122 1.883 1.00 25.00 H new ATOM 0 HA LEU A 6 7.555 -6.697 3.034 1.00 25.00 H new ATOM 0 HB2 LEU A 6 7.167 -6.304 0.605 1.00 25.00 H new ATOM 0 HB3 LEU A 6 7.484 -4.595 0.833 1.00 25.00 H new ATOM 0 HG LEU A 6 9.826 -5.137 1.488 1.00 25.00 H new ATOM 0 HD11 LEU A 6 10.735 -7.373 1.013 1.00 25.00 H new ATOM 0 HD12 LEU A 6 9.517 -7.417 2.310 1.00 25.00 H new ATOM 0 HD13 LEU A 6 9.092 -7.967 0.671 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.542 -5.740 -0.831 1.00 25.00 H new ATOM 0 HD22 LEU A 6 8.879 -6.258 -1.197 1.00 25.00 H new ATOM 0 HD23 LEU A 6 9.221 -4.547 -0.849 1.00 25.00 H new ATOM 87 N SER A 7 7.407 -3.486 3.541 1.00 25.00 N ATOM 88 CA SER A 7 7.981 -2.331 4.216 1.00 25.00 C ATOM 89 C SER A 7 7.703 -2.253 5.699 1.00 25.00 C ATOM 90 O SER A 7 7.865 -1.198 6.311 1.00 25.00 O ATOM 91 CB SER A 7 7.393 -1.083 3.588 1.00 25.00 C ATOM 92 OG SER A 7 7.521 -1.127 2.175 1.00 25.00 O ATOM 0 H SER A 7 6.496 -3.309 3.118 1.00 25.00 H new ATOM 0 HA SER A 7 9.061 -2.422 4.100 1.00 25.00 H new ATOM 0 HB2 SER A 7 6.342 -0.993 3.861 1.00 25.00 H new ATOM 0 HB3 SER A 7 7.900 -0.200 3.977 1.00 25.00 H new ATOM 0 HG SER A 7 7.135 -0.315 1.786 1.00 25.00 H new ATOM 98 N GLY A 8 7.196 -3.325 6.268 1.00 25.00 N ATOM 99 CA GLY A 8 6.731 -3.238 7.630 1.00 25.00 C ATOM 100 C GLY A 8 5.259 -2.989 7.476 1.00 25.00 C ATOM 101 O GLY A 8 4.511 -3.807 6.951 1.00 25.00 O ATOM 0 H GLY A 8 7.098 -4.238 5.824 1.00 25.00 H new ATOM 0 HA2 GLY A 8 6.928 -4.157 8.182 1.00 25.00 H new ATOM 0 HA3 GLY A 8 7.221 -2.429 8.172 1.00 25.00 H new ATOM 105 N THR A 9 4.839 -1.874 8.032 1.00 25.00 N ATOM 106 CA THR A 9 3.471 -1.438 7.992 1.00 25.00 C ATOM 107 C THR A 9 2.831 -1.470 6.614 1.00 25.00 C ATOM 108 O THR A 9 3.477 -1.520 5.572 1.00 25.00 O ATOM 109 CB THR A 9 3.380 -0.011 8.552 1.00 25.00 C ATOM 110 OG1 THR A 9 2.458 0.786 7.807 1.00 25.00 O ATOM 111 CG2 THR A 9 4.735 0.723 8.552 1.00 25.00 C ATOM 0 H THR A 9 5.456 -1.236 8.534 1.00 25.00 H new ATOM 0 HA THR A 9 2.914 -2.152 8.599 1.00 25.00 H new ATOM 0 HB THR A 9 3.040 -0.133 9.580 1.00 25.00 H new ATOM 0 HG1 THR A 9 2.422 1.688 8.189 1.00 25.00 H new ATOM 0 HG21 THR A 9 4.606 1.726 8.959 1.00 25.00 H new ATOM 0 HG22 THR A 9 5.447 0.172 9.165 1.00 25.00 H new ATOM 0 HG23 THR A 9 5.112 0.791 7.531 1.00 25.00 H new ATOM 119 N GLY A 10 1.513 -1.514 6.671 1.00 25.00 N ATOM 120 CA GLY A 10 0.700 -1.769 5.489 1.00 25.00 C ATOM 121 C GLY A 10 0.209 -3.205 5.496 1.00 25.00 C ATOM 122 O GLY A 10 -0.292 -3.718 4.501 1.00 25.00 O ATOM 0 H GLY A 10 0.977 -1.376 7.528 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -0.149 -1.086 5.467 1.00 25.00 H new ATOM 0 HA3 GLY A 10 1.284 -1.580 4.588 1.00 25.00 H new ATOM 126 N VAL A 11 0.325 -3.838 6.661 1.00 25.00 N ATOM 127 CA VAL A 11 -0.117 -5.219 6.876 1.00 25.00 C ATOM 128 C VAL A 11 -1.583 -5.367 6.526 1.00 25.00 C ATOM 129 O VAL A 11 -2.021 -6.351 5.922 1.00 25.00 O ATOM 130 CB VAL A 11 0.131 -5.631 8.344 1.00 25.00 C ATOM 131 CG1 VAL A 11 -0.256 -7.098 8.589 1.00 25.00 C ATOM 132 CG2 VAL A 11 1.606 -5.394 8.732 1.00 25.00 C ATOM 0 H VAL A 11 0.731 -3.406 7.491 1.00 25.00 H new ATOM 0 HA VAL A 11 0.459 -5.876 6.224 1.00 25.00 H new ATOM 0 HB VAL A 11 -0.503 -5.007 8.974 1.00 25.00 H new ATOM 0 HG11 VAL A 11 -0.069 -7.354 9.632 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -1.314 -7.238 8.365 1.00 25.00 H new ATOM 0 HG13 VAL A 11 0.340 -7.744 7.944 1.00 25.00 H new ATOM 0 HG21 VAL A 11 1.761 -5.690 9.769 1.00 25.00 H new ATOM 0 HG22 VAL A 11 2.252 -5.987 8.085 1.00 25.00 H new ATOM 0 HG23 VAL A 11 1.847 -4.337 8.616 1.00 25.00 H new ATOM 142 N LYS A 12 -2.332 -4.329 6.832 1.00 25.00 N ATOM 143 CA LYS A 12 -3.696 -4.225 6.382 1.00 25.00 C ATOM 144 C LYS A 12 -3.595 -3.804 4.920 1.00 25.00 C ATOM 145 O LYS A 12 -3.201 -2.680 4.622 1.00 25.00 O ATOM 146 CB LYS A 12 -4.420 -3.175 7.209 1.00 25.00 C ATOM 147 CG LYS A 12 -4.605 -3.541 8.698 1.00 25.00 C ATOM 148 CD LYS A 12 -5.485 -4.783 8.910 1.00 25.00 C ATOM 149 CE LYS A 12 -5.714 -5.035 10.405 1.00 25.00 C ATOM 150 NZ LYS A 12 -6.539 -6.276 10.658 1.00 25.00 N ATOM 0 H LYS A 12 -2.012 -3.541 7.395 1.00 25.00 H new ATOM 0 HA LYS A 12 -4.254 -5.155 6.488 1.00 25.00 H new ATOM 0 HB2 LYS A 12 -3.868 -2.238 7.145 1.00 25.00 H new ATOM 0 HB3 LYS A 12 -5.401 -2.998 6.768 1.00 25.00 H new ATOM 0 HG2 LYS A 12 -3.627 -3.715 9.147 1.00 25.00 H new ATOM 0 HG3 LYS A 12 -5.050 -2.695 9.221 1.00 25.00 H new ATOM 0 HD2 LYS A 12 -6.443 -4.646 8.408 1.00 25.00 H new ATOM 0 HD3 LYS A 12 -5.010 -5.653 8.458 1.00 25.00 H new ATOM 0 HE2 LYS A 12 -4.751 -5.133 10.906 1.00 25.00 H new ATOM 0 HE3 LYS A 12 -6.215 -4.172 10.844 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 -6.667 -6.405 11.682 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 -7.469 -6.174 10.203 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 -6.050 -7.105 10.263 1.00 25.00 H new ATOM 164 N HIS A 13 -3.929 -4.719 4.020 1.00 25.00 N ATOM 165 CA HIS A 13 -3.758 -4.515 2.571 1.00 25.00 C ATOM 166 C HIS A 13 -4.537 -3.345 1.967 1.00 25.00 C ATOM 167 O HIS A 13 -4.319 -2.974 0.817 1.00 25.00 O ATOM 168 CB HIS A 13 -4.123 -5.806 1.834 1.00 25.00 C ATOM 169 CG HIS A 13 -3.186 -6.943 2.114 1.00 25.00 C ATOM 170 ND1 HIS A 13 -1.834 -6.943 1.749 1.00 25.00 N ATOM 171 CD2 HIS A 13 -3.376 -8.149 2.715 1.00 25.00 C ATOM 172 CE1 HIS A 13 -1.291 -8.092 2.122 1.00 25.00 C ATOM 173 NE2 HIS A 13 -2.196 -8.827 2.707 1.00 25.00 N ATOM 0 H HIS A 13 -4.327 -5.626 4.264 1.00 25.00 H new ATOM 0 HA HIS A 13 -2.708 -4.251 2.441 1.00 25.00 H new ATOM 0 HB2 HIS A 13 -5.134 -6.102 2.115 1.00 25.00 H new ATOM 0 HB3 HIS A 13 -4.134 -5.611 0.762 1.00 25.00 H new ATOM 0 HD1 HIS A 13 -1.347 -6.183 1.274 1.00 25.00 H new ATOM 0 HD2 HIS A 13 -4.307 -8.508 3.129 1.00 25.00 H new ATOM 0 HE1 HIS A 13 -0.261 -8.376 1.966 1.00 25.00 H new ATOM 182 N SER A 14 -5.364 -2.700 2.775 1.00 25.00 N ATOM 183 CA SER A 14 -6.051 -1.471 2.387 1.00 25.00 C ATOM 184 C SER A 14 -5.066 -0.349 2.075 1.00 25.00 C ATOM 185 O SER A 14 -5.395 0.624 1.406 1.00 25.00 O ATOM 186 CB SER A 14 -6.969 -1.044 3.523 1.00 25.00 C ATOM 187 OG SER A 14 -7.034 -2.078 4.499 1.00 25.00 O ATOM 0 H SER A 14 -5.580 -3.012 3.722 1.00 25.00 H new ATOM 0 HA SER A 14 -6.626 -1.667 1.482 1.00 25.00 H new ATOM 0 HB2 SER A 14 -6.599 -0.125 3.977 1.00 25.00 H new ATOM 0 HB3 SER A 14 -7.966 -0.831 3.138 1.00 25.00 H new ATOM 0 HG SER A 14 -7.624 -1.801 5.231 1.00 25.00 H new ATOM 193 N ALA A 15 -3.835 -0.539 2.516 1.00 25.00 N ATOM 194 CA ALA A 15 -2.745 0.369 2.249 1.00 25.00 C ATOM 195 C ALA A 15 -2.534 0.597 0.747 1.00 25.00 C ATOM 196 O ALA A 15 -2.167 1.688 0.327 1.00 25.00 O ATOM 197 CB ALA A 15 -1.463 -0.164 2.891 1.00 25.00 C ATOM 0 H ALA A 15 -3.565 -1.345 3.080 1.00 25.00 H new ATOM 0 HA ALA A 15 -3.002 1.334 2.685 1.00 25.00 H new ATOM 0 HB1 ALA A 15 -0.642 0.523 2.688 1.00 25.00 H new ATOM 0 HB2 ALA A 15 -1.605 -0.252 3.968 1.00 25.00 H new ATOM 0 HB3 ALA A 15 -1.228 -1.144 2.475 1.00 25.00 H new ATOM 203 N CYS A 16 -2.802 -0.419 -0.061 1.00 25.00 N ATOM 204 CA CYS A 16 -2.686 -0.288 -1.514 1.00 25.00 C ATOM 205 C CYS A 16 -3.670 0.736 -2.044 1.00 25.00 C ATOM 206 O CYS A 16 -3.328 1.613 -2.839 1.00 25.00 O ATOM 207 CB CYS A 16 -2.929 -1.644 -2.185 1.00 25.00 C ATOM 208 SG CYS A 16 -3.760 -1.568 -3.813 1.00 25.00 S ATOM 0 H CYS A 16 -3.100 -1.341 0.259 1.00 25.00 H new ATOM 0 HA CYS A 16 -1.677 0.052 -1.748 1.00 25.00 H new ATOM 0 HB2 CYS A 16 -1.970 -2.148 -2.307 1.00 25.00 H new ATOM 0 HB3 CYS A 16 -3.530 -2.260 -1.516 1.00 25.00 H new ATOM 213 N ALA A 17 -4.890 0.642 -1.556 1.00 25.00 N ATOM 214 CA ALA A 17 -5.948 1.548 -1.975 1.00 25.00 C ATOM 215 C ALA A 17 -5.593 2.964 -1.560 1.00 25.00 C ATOM 216 O ALA A 17 -5.759 3.910 -2.323 1.00 25.00 O ATOM 217 CB ALA A 17 -7.296 1.122 -1.374 1.00 25.00 C ATOM 0 H ALA A 17 -5.177 -0.053 -0.867 1.00 25.00 H new ATOM 0 HA ALA A 17 -6.043 1.511 -3.060 1.00 25.00 H new ATOM 0 HB1 ALA A 17 -8.074 1.813 -1.700 1.00 25.00 H new ATOM 0 HB2 ALA A 17 -7.542 0.114 -1.709 1.00 25.00 H new ATOM 0 HB3 ALA A 17 -7.230 1.136 -0.286 1.00 25.00 H new ATOM 223 N ALA A 18 -5.056 3.082 -0.360 1.00 25.00 N ATOM 224 CA ALA A 18 -4.646 4.372 0.175 1.00 25.00 C ATOM 225 C ALA A 18 -3.500 4.973 -0.632 1.00 25.00 C ATOM 226 O ALA A 18 -3.463 6.167 -0.876 1.00 25.00 O ATOM 227 CB ALA A 18 -4.252 4.230 1.650 1.00 25.00 C ATOM 0 H ALA A 18 -4.892 2.296 0.268 1.00 25.00 H new ATOM 0 HA ALA A 18 -5.493 5.054 0.099 1.00 25.00 H new ATOM 0 HB1 ALA A 18 -3.947 5.201 2.040 1.00 25.00 H new ATOM 0 HB2 ALA A 18 -5.104 3.861 2.220 1.00 25.00 H new ATOM 0 HB3 ALA A 18 -3.424 3.527 1.739 1.00 25.00 H new ATOM 233 N HIS A 19 -2.584 4.133 -1.085 1.00 25.00 N ATOM 234 CA HIS A 19 -1.457 4.587 -1.873 1.00 25.00 C ATOM 235 C HIS A 19 -1.929 5.233 -3.170 1.00 25.00 C ATOM 236 O HIS A 19 -1.312 6.162 -3.674 1.00 25.00 O ATOM 237 CB HIS A 19 -0.497 3.436 -2.183 1.00 25.00 C ATOM 238 CG HIS A 19 0.846 3.899 -2.658 1.00 25.00 C ATOM 239 ND1 HIS A 19 1.958 4.034 -1.819 1.00 25.00 N ATOM 240 CD2 HIS A 19 1.288 4.294 -3.881 1.00 25.00 C ATOM 241 CE1 HIS A 19 2.978 4.494 -2.534 1.00 25.00 C ATOM 242 NE2 HIS A 19 2.596 4.656 -3.773 1.00 25.00 N ATOM 0 H HIS A 19 -2.602 3.127 -0.917 1.00 25.00 H new ATOM 0 HA HIS A 19 -0.923 5.331 -1.282 1.00 25.00 H new ATOM 0 HB2 HIS A 19 -0.369 2.828 -1.288 1.00 25.00 H new ATOM 0 HB3 HIS A 19 -0.943 2.794 -2.943 1.00 25.00 H new ATOM 0 HD2 HIS A 19 0.700 4.317 -4.787 1.00 25.00 H new ATOM 0 HE1 HIS A 19 3.967 4.701 -2.152 1.00 25.00 H new ATOM 0 HE2 HIS A 19 3.182 4.998 -4.535 1.00 25.00 H new ATOM 251 N CYS A 20 -3.037 4.738 -3.693 1.00 25.00 N ATOM 252 CA CYS A 20 -3.630 5.300 -4.897 1.00 25.00 C ATOM 253 C CYS A 20 -4.421 6.569 -4.571 1.00 25.00 C ATOM 254 O CYS A 20 -4.339 7.557 -5.292 1.00 25.00 O ATOM 255 CB CYS A 20 -4.547 4.270 -5.539 1.00 25.00 C ATOM 256 SG CYS A 20 -3.689 2.723 -5.967 1.00 25.00 S ATOM 0 H CYS A 20 -3.547 3.945 -3.302 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.831 5.563 -5.591 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.368 4.047 -4.857 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.988 4.696 -6.440 1.00 25.00 H new ATOM 261 N LEU A 21 -5.152 6.548 -3.463 1.00 25.00 N ATOM 262 CA LEU A 21 -5.931 7.708 -3.014 1.00 25.00 C ATOM 263 C LEU A 21 -5.017 8.919 -2.800 1.00 25.00 C ATOM 264 O LEU A 21 -5.383 10.043 -3.113 1.00 25.00 O ATOM 265 CB LEU A 21 -6.654 7.381 -1.697 1.00 25.00 C ATOM 266 CG LEU A 21 -7.923 6.516 -1.720 1.00 25.00 C ATOM 267 CD1 LEU A 21 -8.331 6.167 -0.288 1.00 25.00 C ATOM 268 CD2 LEU A 21 -9.077 7.228 -2.407 1.00 25.00 C ATOM 0 H LEU A 21 -5.225 5.736 -2.851 1.00 25.00 H new ATOM 0 HA LEU A 21 -6.664 7.945 -3.785 1.00 25.00 H new ATOM 0 HB2 LEU A 21 -5.934 6.886 -1.045 1.00 25.00 H new ATOM 0 HB3 LEU A 21 -6.914 8.328 -1.224 1.00 25.00 H new ATOM 0 HG LEU A 21 -7.698 5.610 -2.283 1.00 25.00 H new ATOM 0 HD11 LEU A 21 -9.232 5.553 -0.306 1.00 25.00 H new ATOM 0 HD12 LEU A 21 -7.525 5.615 0.196 1.00 25.00 H new ATOM 0 HD13 LEU A 21 -8.528 7.084 0.268 1.00 25.00 H new ATOM 0 HD21 LEU A 21 -9.956 6.584 -2.403 1.00 25.00 H new ATOM 0 HD22 LEU A 21 -9.302 8.153 -1.875 1.00 25.00 H new ATOM 0 HD23 LEU A 21 -8.801 7.459 -3.436 1.00 25.00 H new ATOM 280 N LEU A 22 -3.798 8.669 -2.338 1.00 25.00 N ATOM 281 CA LEU A 22 -2.796 9.724 -2.133 1.00 25.00 C ATOM 282 C LEU A 22 -2.324 10.390 -3.432 1.00 25.00 C ATOM 283 O LEU A 22 -1.633 11.400 -3.393 1.00 25.00 O ATOM 284 CB LEU A 22 -1.574 9.143 -1.404 1.00 25.00 C ATOM 285 CG LEU A 22 -1.739 8.872 0.101 1.00 25.00 C ATOM 286 CD1 LEU A 22 -0.555 8.042 0.601 1.00 25.00 C ATOM 287 CD2 LEU A 22 -1.828 10.175 0.899 1.00 25.00 C ATOM 0 H LEU A 22 -3.471 7.734 -2.094 1.00 25.00 H new ATOM 0 HA LEU A 22 -3.286 10.494 -1.537 1.00 25.00 H new ATOM 0 HB2 LEU A 22 -1.299 8.208 -1.891 1.00 25.00 H new ATOM 0 HB3 LEU A 22 -0.738 9.830 -1.538 1.00 25.00 H new ATOM 0 HG LEU A 22 -2.669 8.324 0.248 1.00 25.00 H new ATOM 0 HD11 LEU A 22 -0.670 7.849 1.668 1.00 25.00 H new ATOM 0 HD12 LEU A 22 -0.521 7.095 0.063 1.00 25.00 H new ATOM 0 HD13 LEU A 22 0.372 8.590 0.430 1.00 25.00 H new ATOM 0 HD21 LEU A 22 -1.944 9.946 1.958 1.00 25.00 H new ATOM 0 HD22 LEU A 22 -0.917 10.755 0.751 1.00 25.00 H new ATOM 0 HD23 LEU A 22 -2.686 10.753 0.557 1.00 25.00 H new ATOM 299 N ARG A 23 -2.712 9.844 -4.579 1.00 25.00 N ATOM 300 CA ARG A 23 -2.378 10.445 -5.876 1.00 25.00 C ATOM 301 C ARG A 23 -3.599 11.121 -6.481 1.00 25.00 C ATOM 302 O ARG A 23 -3.582 11.513 -7.640 1.00 25.00 O ATOM 303 CB ARG A 23 -1.894 9.388 -6.863 1.00 25.00 C ATOM 304 CG ARG A 23 -0.761 8.511 -6.365 1.00 25.00 C ATOM 305 CD ARG A 23 -0.064 7.848 -7.546 1.00 25.00 C ATOM 306 NE ARG A 23 -1.040 7.230 -8.464 1.00 25.00 N ATOM 307 CZ ARG A 23 -0.790 6.833 -9.705 1.00 25.00 C ATOM 308 NH1 ARG A 23 0.398 6.928 -10.252 1.00 25.00 N ATOM 309 NH2 ARG A 23 -1.765 6.334 -10.409 1.00 25.00 N ATOM 0 H ARG A 23 -3.259 8.985 -4.643 1.00 25.00 H new ATOM 0 HA ARG A 23 -1.588 11.174 -5.697 1.00 25.00 H new ATOM 0 HB2 ARG A 23 -2.736 8.750 -7.129 1.00 25.00 H new ATOM 0 HB3 ARG A 23 -1.571 9.887 -7.777 1.00 25.00 H new ATOM 0 HG2 ARG A 23 -0.047 9.110 -5.799 1.00 25.00 H new ATOM 0 HG3 ARG A 23 -1.148 7.751 -5.686 1.00 25.00 H new ATOM 0 HD2 ARG A 23 0.528 8.588 -8.085 1.00 25.00 H new ATOM 0 HD3 ARG A 23 0.629 7.089 -7.183 1.00 25.00 H new ATOM 0 HE ARG A 23 -1.989 7.096 -8.114 1.00 25.00 H new ATOM 0 HH11 ARG A 23 1.175 7.320 -9.720 1.00 25.00 H new ATOM 0 HH12 ARG A 23 0.545 6.610 -11.210 1.00 25.00 H new ATOM 0 HH21 ARG A 23 -2.698 6.255 -10.004 1.00 25.00 H new ATOM 0 HH22 ARG A 23 -1.596 6.022 -11.365 1.00 25.00 H new ATOM 323 N GLY A 24 -4.680 11.182 -5.720 1.00 25.00 N ATOM 324 CA GLY A 24 -5.923 11.742 -6.227 1.00 25.00 C ATOM 325 C GLY A 24 -6.736 10.738 -7.024 1.00 25.00 C ATOM 326 O GLY A 24 -7.742 11.099 -7.630 1.00 25.00 O ATOM 0 H GLY A 24 -4.723 10.853 -4.755 1.00 25.00 H new ATOM 0 HA2 GLY A 24 -6.521 12.105 -5.391 1.00 25.00 H new ATOM 0 HA3 GLY A 24 -5.699 12.603 -6.856 1.00 25.00 H new ATOM 330 N ASN A 25 -6.322 9.476 -7.023 1.00 25.00 N ATOM 331 CA ASN A 25 -7.082 8.436 -7.716 1.00 25.00 C ATOM 332 C ASN A 25 -8.258 8.056 -6.832 1.00 25.00 C ATOM 333 O ASN A 25 -8.231 8.274 -5.632 1.00 25.00 O ATOM 334 CB ASN A 25 -6.245 7.173 -7.964 1.00 25.00 C ATOM 335 CG ASN A 25 -5.062 7.412 -8.868 1.00 25.00 C ATOM 336 OD1 ASN A 25 -3.951 6.971 -8.570 1.00 25.00 O ATOM 337 ND2 ASN A 25 -5.277 8.070 -9.971 1.00 25.00 N ATOM 0 H ASN A 25 -5.476 9.148 -6.557 1.00 25.00 H new ATOM 0 HA ASN A 25 -7.397 8.827 -8.683 1.00 25.00 H new ATOM 0 HB2 ASN A 25 -5.891 6.786 -7.008 1.00 25.00 H new ATOM 0 HB3 ASN A 25 -6.881 6.404 -8.404 1.00 25.00 H new ATOM 0 HD21 ASN A 25 -4.511 8.236 -10.624 1.00 25.00 H new ATOM 0 HD22 ASN A 25 -6.212 8.419 -10.182 1.00 25.00 H new ATOM 344 N ARG A 26 -9.255 7.416 -7.423 1.00 25.00 N ATOM 345 CA ARG A 26 -10.437 6.944 -6.702 1.00 25.00 C ATOM 346 C ARG A 26 -10.107 5.849 -5.684 1.00 25.00 C ATOM 347 O ARG A 26 -10.904 5.562 -4.803 1.00 25.00 O ATOM 348 CB ARG A 26 -11.471 6.426 -7.711 1.00 25.00 C ATOM 349 CG ARG A 26 -12.528 7.455 -8.236 1.00 25.00 C ATOM 350 CD ARG A 26 -12.094 8.942 -8.275 1.00 25.00 C ATOM 351 NE ARG A 26 -11.020 9.234 -9.242 1.00 25.00 N ATOM 352 CZ ARG A 26 -10.418 10.412 -9.376 1.00 25.00 C ATOM 353 NH1 ARG A 26 -10.750 11.453 -8.652 1.00 25.00 N ATOM 354 NH2 ARG A 26 -9.461 10.547 -10.243 1.00 25.00 N ATOM 0 H ARG A 26 -9.271 7.206 -8.421 1.00 25.00 H new ATOM 0 HA ARG A 26 -10.841 7.787 -6.141 1.00 25.00 H new ATOM 0 HB2 ARG A 26 -10.934 6.023 -8.570 1.00 25.00 H new ATOM 0 HB3 ARG A 26 -12.006 5.595 -7.252 1.00 25.00 H new ATOM 0 HG2 ARG A 26 -12.819 7.159 -9.244 1.00 25.00 H new ATOM 0 HG3 ARG A 26 -13.418 7.377 -7.611 1.00 25.00 H new ATOM 0 HD2 ARG A 26 -12.962 9.556 -8.517 1.00 25.00 H new ATOM 0 HD3 ARG A 26 -11.762 9.238 -7.280 1.00 25.00 H new ATOM 0 HE ARG A 26 -10.716 8.476 -9.853 1.00 25.00 H new ATOM 0 HH11 ARG A 26 -11.493 11.375 -7.957 1.00 25.00 H new ATOM 0 HH12 ARG A 26 -10.265 12.341 -8.783 1.00 25.00 H new ATOM 0 HH21 ARG A 26 -9.176 9.753 -10.816 1.00 25.00 H new ATOM 0 HH22 ARG A 26 -8.994 11.448 -10.352 1.00 25.00 H new ATOM 368 N GLY A 27 -8.940 5.231 -5.812 1.00 25.00 N ATOM 369 CA GLY A 27 -8.517 4.208 -4.870 1.00 25.00 C ATOM 370 C GLY A 27 -7.828 3.117 -5.652 1.00 25.00 C ATOM 371 O GLY A 27 -7.487 3.337 -6.807 1.00 25.00 O ATOM 0 H GLY A 27 -8.272 5.421 -6.559 1.00 25.00 H new ATOM 0 HA2 GLY A 27 -7.841 4.630 -4.126 1.00 25.00 H new ATOM 0 HA3 GLY A 27 -9.375 3.807 -4.330 1.00 25.00 H new ATOM 375 N GLY A 28 -7.627 1.949 -5.060 1.00 25.00 N ATOM 376 CA GLY A 28 -6.985 0.847 -5.762 1.00 25.00 C ATOM 377 C GLY A 28 -7.457 -0.491 -5.234 1.00 25.00 C ATOM 378 O GLY A 28 -8.176 -0.526 -4.236 1.00 25.00 O ATOM 0 H GLY A 28 -7.898 1.740 -4.099 1.00 25.00 H new ATOM 0 HA2 GLY A 28 -7.202 0.917 -6.828 1.00 25.00 H new ATOM 0 HA3 GLY A 28 -5.903 0.923 -5.651 1.00 25.00 H new ATOM 382 N TYR A 29 -7.094 -1.576 -5.903 1.00 25.00 N ATOM 383 CA TYR A 29 -7.432 -2.915 -5.465 1.00 25.00 C ATOM 384 C TYR A 29 -6.207 -3.798 -5.640 1.00 25.00 C ATOM 385 O TYR A 29 -5.289 -3.428 -6.371 1.00 25.00 O ATOM 386 CB TYR A 29 -8.643 -3.472 -6.220 1.00 25.00 C ATOM 387 CG TYR A 29 -8.405 -3.713 -7.695 1.00 25.00 C ATOM 388 CD1 TYR A 29 -8.624 -2.690 -8.643 1.00 25.00 C ATOM 389 CD2 TYR A 29 -7.967 -4.974 -8.158 1.00 25.00 C ATOM 390 CE1 TYR A 29 -8.421 -2.927 -10.028 1.00 25.00 C ATOM 391 CE2 TYR A 29 -7.763 -5.209 -9.540 1.00 25.00 C ATOM 392 CZ TYR A 29 -7.997 -4.190 -10.461 1.00 25.00 C ATOM 393 OH TYR A 29 -7.809 -4.431 -11.797 1.00 25.00 O ATOM 0 H TYR A 29 -6.554 -1.548 -6.768 1.00 25.00 H new ATOM 0 HA TYR A 29 -7.719 -2.892 -4.414 1.00 25.00 H new ATOM 0 HB2 TYR A 29 -8.945 -4.411 -5.755 1.00 25.00 H new ATOM 0 HB3 TYR A 29 -9.476 -2.778 -6.108 1.00 25.00 H new ATOM 0 HD1 TYR A 29 -8.950 -1.715 -8.311 1.00 25.00 H new ATOM 0 HD2 TYR A 29 -7.785 -5.769 -7.449 1.00 25.00 H new ATOM 0 HE1 TYR A 29 -8.593 -2.137 -10.744 1.00 25.00 H new ATOM 0 HE2 TYR A 29 -7.426 -6.177 -9.880 1.00 25.00 H new ATOM 0 HH TYR A 29 -7.513 -5.357 -11.924 1.00 25.00 H new ATOM 403 N CYS A 30 -6.170 -4.934 -4.959 1.00 25.00 N ATOM 404 CA CYS A 30 -5.029 -5.837 -5.057 1.00 25.00 C ATOM 405 C CYS A 30 -5.338 -7.061 -5.913 1.00 25.00 C ATOM 406 O CYS A 30 -6.378 -7.692 -5.761 1.00 25.00 O ATOM 407 CB CYS A 30 -4.596 -6.303 -3.667 1.00 25.00 C ATOM 408 SG CYS A 30 -4.139 -4.926 -2.573 1.00 25.00 S ATOM 0 H CYS A 30 -6.912 -5.253 -4.335 1.00 25.00 H new ATOM 0 HA CYS A 30 -4.224 -5.277 -5.533 1.00 25.00 H new ATOM 0 HB2 CYS A 30 -5.407 -6.870 -3.210 1.00 25.00 H new ATOM 0 HB3 CYS A 30 -3.748 -6.981 -3.764 1.00 25.00 H new ATOM 413 N ASN A 31 -4.392 -7.415 -6.767 1.00 25.00 N ATOM 414 CA ASN A 31 -4.457 -8.647 -7.547 1.00 25.00 C ATOM 415 C ASN A 31 -3.973 -9.774 -6.644 1.00 25.00 C ATOM 416 O ASN A 31 -3.252 -9.528 -5.677 1.00 25.00 O ATOM 417 CB ASN A 31 -3.526 -8.575 -8.768 1.00 25.00 C ATOM 418 CG ASN A 31 -4.025 -7.631 -9.827 1.00 25.00 C ATOM 419 OD1 ASN A 31 -5.190 -7.305 -9.881 1.00 25.00 O ATOM 420 ND2 ASN A 31 -3.144 -7.209 -10.691 1.00 25.00 N ATOM 0 H ASN A 31 -3.555 -6.858 -6.942 1.00 25.00 H new ATOM 0 HA ASN A 31 -5.477 -8.806 -7.898 1.00 25.00 H new ATOM 0 HB2 ASN A 31 -2.534 -8.259 -8.445 1.00 25.00 H new ATOM 0 HB3 ASN A 31 -3.419 -9.571 -9.197 1.00 25.00 H new ATOM 0 HD21 ASN A 31 -3.428 -6.583 -11.444 1.00 25.00 H new ATOM 0 HD22 ASN A 31 -2.171 -7.505 -10.613 1.00 25.00 H new ATOM 427 N GLY A 32 -4.275 -11.012 -7.015 1.00 25.00 N ATOM 428 CA GLY A 32 -3.825 -12.172 -6.250 1.00 25.00 C ATOM 429 C GLY A 32 -2.323 -12.427 -6.249 1.00 25.00 C ATOM 430 O GLY A 32 -1.863 -13.376 -5.636 1.00 25.00 O ATOM 0 H GLY A 32 -4.829 -11.240 -7.840 1.00 25.00 H new ATOM 0 HA2 GLY A 32 -4.154 -12.052 -5.218 1.00 25.00 H new ATOM 0 HA3 GLY A 32 -4.324 -13.058 -6.643 1.00 25.00 H new ATOM 434 N ARG A 33 -1.552 -11.569 -6.914 1.00 25.00 N ATOM 435 CA ARG A 33 -0.102 -11.654 -6.924 1.00 25.00 C ATOM 436 C ARG A 33 0.520 -10.476 -6.178 1.00 25.00 C ATOM 437 O ARG A 33 1.650 -10.098 -6.439 1.00 25.00 O ATOM 438 CB ARG A 33 0.445 -11.757 -8.354 1.00 25.00 C ATOM 439 CG ARG A 33 0.039 -13.046 -9.061 1.00 25.00 C ATOM 440 CD ARG A 33 0.855 -13.255 -10.332 1.00 25.00 C ATOM 441 NE ARG A 33 0.506 -14.523 -10.996 1.00 25.00 N ATOM 442 CZ ARG A 33 1.130 -15.033 -12.054 1.00 25.00 C ATOM 443 NH1 ARG A 33 2.142 -14.430 -12.630 1.00 25.00 N ATOM 444 NH2 ARG A 33 0.727 -16.174 -12.541 1.00 25.00 N ATOM 0 H ARG A 33 -1.922 -10.793 -7.462 1.00 25.00 H new ATOM 0 HA ARG A 33 0.179 -12.568 -6.401 1.00 25.00 H new ATOM 0 HB2 ARG A 33 0.090 -10.905 -8.934 1.00 25.00 H new ATOM 0 HB3 ARG A 33 1.533 -11.693 -8.326 1.00 25.00 H new ATOM 0 HG2 ARG A 33 0.182 -13.893 -8.390 1.00 25.00 H new ATOM 0 HG3 ARG A 33 -1.022 -13.010 -9.308 1.00 25.00 H new ATOM 0 HD2 ARG A 33 0.682 -12.425 -11.017 1.00 25.00 H new ATOM 0 HD3 ARG A 33 1.917 -13.251 -10.088 1.00 25.00 H new ATOM 0 HE ARG A 33 -0.277 -15.052 -10.613 1.00 25.00 H new ATOM 0 HH11 ARG A 33 2.477 -13.537 -12.268 1.00 25.00 H new ATOM 0 HH12 ARG A 33 2.594 -14.854 -13.440 1.00 25.00 H new ATOM 0 HH21 ARG A 33 -0.058 -16.664 -12.111 1.00 25.00 H new ATOM 0 HH22 ARG A 33 1.196 -16.577 -13.352 1.00 25.00 H new ATOM 458 N ALA A 34 -0.268 -9.896 -5.277 1.00 25.00 N ATOM 459 CA ALA A 34 0.143 -8.798 -4.392 1.00 25.00 C ATOM 460 C ALA A 34 0.521 -7.550 -5.171 1.00 25.00 C ATOM 461 O ALA A 34 1.266 -6.693 -4.712 1.00 25.00 O ATOM 462 CB ALA A 34 1.277 -9.239 -3.448 1.00 25.00 C ATOM 0 H ALA A 34 -1.237 -10.181 -5.135 1.00 25.00 H new ATOM 0 HA ALA A 34 -0.719 -8.539 -3.778 1.00 25.00 H new ATOM 0 HB1 ALA A 34 1.560 -8.406 -2.805 1.00 25.00 H new ATOM 0 HB2 ALA A 34 0.935 -10.072 -2.833 1.00 25.00 H new ATOM 0 HB3 ALA A 34 2.139 -9.552 -4.037 1.00 25.00 H new ATOM 468 N ILE A 35 -0.082 -7.421 -6.334 1.00 25.00 N ATOM 469 CA ILE A 35 0.095 -6.223 -7.154 1.00 25.00 C ATOM 470 C ILE A 35 -1.062 -5.308 -6.833 1.00 25.00 C ATOM 471 O ILE A 35 -2.178 -5.756 -6.653 1.00 25.00 O ATOM 472 CB ILE A 35 0.107 -6.525 -8.665 1.00 25.00 C ATOM 473 CG1 ILE A 35 1.181 -7.588 -8.964 1.00 25.00 C ATOM 474 CG2 ILE A 35 0.370 -5.221 -9.499 1.00 25.00 C ATOM 475 CD1 ILE A 35 1.308 -7.946 -10.422 1.00 25.00 C ATOM 0 H ILE A 35 -0.699 -8.125 -6.739 1.00 25.00 H new ATOM 0 HA ILE A 35 1.062 -5.774 -6.926 1.00 25.00 H new ATOM 0 HB ILE A 35 -0.871 -6.909 -8.956 1.00 25.00 H new ATOM 0 HG12 ILE A 35 2.144 -7.226 -8.605 1.00 25.00 H new ATOM 0 HG13 ILE A 35 0.950 -8.491 -8.399 1.00 25.00 H new ATOM 0 HG21 ILE A 35 0.373 -5.463 -10.562 1.00 25.00 H new ATOM 0 HG22 ILE A 35 -0.416 -4.494 -9.295 1.00 25.00 H new ATOM 0 HG23 ILE A 35 1.336 -4.799 -9.220 1.00 25.00 H new ATOM 0 HD11 ILE A 35 2.085 -8.700 -10.545 1.00 25.00 H new ATOM 0 HD12 ILE A 35 0.359 -8.341 -10.784 1.00 25.00 H new ATOM 0 HD13 ILE A 35 1.572 -7.056 -10.993 1.00 25.00 H new ATOM 487 N CYS A 36 -0.779 -4.027 -6.771 1.00 25.00 N ATOM 488 CA CYS A 36 -1.787 -3.004 -6.485 1.00 25.00 C ATOM 489 C CYS A 36 -2.121 -2.274 -7.778 1.00 25.00 C ATOM 490 O CYS A 36 -1.213 -1.812 -8.488 1.00 25.00 O ATOM 491 CB CYS A 36 -1.255 -2.020 -5.450 1.00 25.00 C ATOM 492 SG CYS A 36 -2.407 -0.677 -5.031 1.00 25.00 S ATOM 0 H CYS A 36 0.159 -3.653 -6.917 1.00 25.00 H new ATOM 0 HA CYS A 36 -2.685 -3.473 -6.083 1.00 25.00 H new ATOM 0 HB2 CYS A 36 -1.007 -2.567 -4.540 1.00 25.00 H new ATOM 0 HB3 CYS A 36 -0.328 -1.584 -5.823 1.00 25.00 H new ATOM 497 N VAL A 37 -3.408 -2.181 -8.087 1.00 25.00 N ATOM 498 CA VAL A 37 -3.889 -1.601 -9.320 1.00 25.00 C ATOM 499 C VAL A 37 -4.802 -0.454 -8.949 1.00 25.00 C ATOM 500 O VAL A 37 -5.911 -0.636 -8.448 1.00 25.00 O ATOM 501 CB VAL A 37 -4.670 -2.640 -10.160 1.00 25.00 C ATOM 502 CG1 VAL A 37 -5.150 -2.017 -11.484 1.00 25.00 C ATOM 503 CG2 VAL A 37 -3.795 -3.864 -10.453 1.00 25.00 C ATOM 0 H VAL A 37 -4.153 -2.513 -7.474 1.00 25.00 H new ATOM 0 HA VAL A 37 -3.048 -1.260 -9.923 1.00 25.00 H new ATOM 0 HB VAL A 37 -5.539 -2.955 -9.582 1.00 25.00 H new ATOM 0 HG11 VAL A 37 -5.697 -2.763 -12.060 1.00 25.00 H new ATOM 0 HG12 VAL A 37 -5.804 -1.171 -11.272 1.00 25.00 H new ATOM 0 HG13 VAL A 37 -4.289 -1.675 -12.058 1.00 25.00 H new ATOM 0 HG21 VAL A 37 -4.362 -4.583 -11.044 1.00 25.00 H new ATOM 0 HG22 VAL A 37 -2.910 -3.554 -11.009 1.00 25.00 H new ATOM 0 HG23 VAL A 37 -3.490 -4.326 -9.514 1.00 25.00 H new ATOM 513 N CYS A 38 -4.284 0.737 -9.149 1.00 25.00 N ATOM 514 CA CYS A 38 -5.032 1.958 -8.896 1.00 25.00 C ATOM 515 C CYS A 38 -6.134 2.128 -9.937 1.00 25.00 C ATOM 516 O CYS A 38 -5.993 1.709 -11.083 1.00 25.00 O ATOM 517 CB CYS A 38 -4.105 3.176 -8.947 1.00 25.00 C ATOM 518 SG CYS A 38 -2.754 3.138 -7.721 1.00 25.00 S ATOM 0 H CYS A 38 -3.335 0.891 -9.491 1.00 25.00 H new ATOM 0 HA CYS A 38 -5.475 1.883 -7.903 1.00 25.00 H new ATOM 0 HB2 CYS A 38 -3.673 3.249 -9.945 1.00 25.00 H new ATOM 0 HB3 CYS A 38 -4.698 4.077 -8.790 1.00 25.00 H new ATOM 523 N ARG A 39 -7.208 2.786 -9.531 1.00 25.00 N ATOM 524 CA ARG A 39 -8.292 3.156 -10.419 1.00 25.00 C ATOM 525 C ARG A 39 -7.924 4.539 -10.926 1.00 25.00 C ATOM 526 O ARG A 39 -6.929 5.100 -10.469 1.00 25.00 O ATOM 527 CB ARG A 39 -9.619 3.178 -9.653 1.00 25.00 C ATOM 528 CG ARG A 39 -10.028 1.799 -9.139 1.00 25.00 C ATOM 529 CD ARG A 39 -11.348 1.848 -8.378 1.00 25.00 C ATOM 530 NE ARG A 39 -11.798 0.496 -7.994 1.00 25.00 N ATOM 531 CZ ARG A 39 -11.445 -0.151 -6.887 1.00 25.00 C ATOM 532 NH1 ARG A 39 -10.642 0.371 -5.993 1.00 25.00 N ATOM 533 NH2 ARG A 39 -11.911 -1.351 -6.679 1.00 25.00 N ATOM 0 H ARG A 39 -7.351 3.080 -8.565 1.00 25.00 H new ATOM 0 HA ARG A 39 -8.423 2.450 -11.239 1.00 25.00 H new ATOM 0 HB2 ARG A 39 -9.536 3.865 -8.811 1.00 25.00 H new ATOM 0 HB3 ARG A 39 -10.403 3.565 -10.304 1.00 25.00 H new ATOM 0 HG2 ARG A 39 -10.118 1.110 -9.979 1.00 25.00 H new ATOM 0 HG3 ARG A 39 -9.247 1.407 -8.487 1.00 25.00 H new ATOM 0 HD2 ARG A 39 -11.232 2.462 -7.485 1.00 25.00 H new ATOM 0 HD3 ARG A 39 -12.109 2.325 -8.996 1.00 25.00 H new ATOM 0 HE ARG A 39 -12.434 0.017 -8.632 1.00 25.00 H new ATOM 0 HH11 ARG A 39 -10.263 1.308 -6.133 1.00 25.00 H new ATOM 0 HH12 ARG A 39 -10.396 -0.159 -5.157 1.00 25.00 H new ATOM 0 HH21 ARG A 39 -12.537 -1.780 -7.361 1.00 25.00 H new ATOM 0 HH22 ARG A 39 -11.650 -1.860 -5.835 1.00 25.00 H new ATOM 547 N ASN A 40 -8.707 5.085 -11.848 1.00 25.00 N ATOM 548 CA ASN A 40 -8.489 6.434 -12.326 1.00 25.00 C ATOM 549 C ASN A 40 -8.525 7.400 -11.154 1.00 25.00 C ATOM 550 O ASN A 40 -7.863 8.443 -11.222 1.00 25.00 O ATOM 551 CB ASN A 40 -9.535 6.845 -13.381 1.00 25.00 C ATOM 552 CG ASN A 40 -10.921 7.057 -12.792 1.00 25.00 C ATOM 553 OD1 ASN A 40 -11.191 8.045 -12.132 1.00 25.00 O ATOM 554 ND2 ASN A 40 -11.809 6.137 -13.059 1.00 25.00 N ATOM 555 OXT ASN A 40 -9.215 7.084 -10.162 1.00 25.00 O ATOM 0 H ASN A 40 -9.500 4.608 -12.278 1.00 25.00 H new ATOM 0 HA ASN A 40 -7.510 6.468 -12.805 1.00 25.00 H new ATOM 0 HB2 ASN A 40 -9.209 7.764 -13.869 1.00 25.00 H new ATOM 0 HB3 ASN A 40 -9.587 6.076 -14.152 1.00 25.00 H new ATOM 0 HD21 ASN A 40 -12.763 6.233 -12.712 1.00 25.00 H new ATOM 0 HD22 ASN A 40 -11.548 5.322 -13.615 1.00 25.00 H new