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+ 172:sc= 0.39 (180deg=0.351) USER MOD Single : A 2 THR OG1 : rot 165:sc= 1.12 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.093 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HE2:sc= -0.1 X(o=-0.1,f=-0.48) USER MOD Single : A 14 SER OG : rot 180:sc= 0.158 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 1.17 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= -0.0328 K(o=-0.033,f=-1.4!) USER MOD Single : A 40 ASN : amide:sc= -0.182 K(o=-0.18,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.349 -0.549 -8.812 1.00 0.00 N ATOM 2 CA ALA A 1 1.999 -0.433 -7.470 1.00 25.00 C ATOM 3 C ALA A 1 1.982 -1.789 -6.779 1.00 25.00 C ATOM 4 O ALA A 1 1.612 -2.764 -7.414 1.00 25.00 O ATOM 5 CB ALA A 1 1.273 0.649 -6.607 1.00 25.00 C ATOM 0 H1 ALA A 1 1.238 0.398 -9.227 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.942 -1.133 -9.436 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.414 -0.993 -8.708 1.00 0.00 H new ATOM 0 HA ALA A 1 3.035 -0.119 -7.594 1.00 25.00 H new ATOM 0 HB1 ALA A 1 1.757 0.722 -5.633 1.00 25.00 H new ATOM 0 HB2 ALA A 1 1.326 1.613 -7.112 1.00 25.00 H new ATOM 0 HB3 ALA A 1 0.229 0.367 -6.473 1.00 25.00 H new ATOM 13 N THR A 2 2.350 -1.862 -5.507 1.00 25.00 N ATOM 14 CA THR A 2 2.343 -3.138 -4.783 1.00 25.00 C ATOM 15 C THR A 2 1.354 -3.122 -3.620 1.00 25.00 C ATOM 16 O THR A 2 0.947 -2.058 -3.148 1.00 25.00 O ATOM 17 CB THR A 2 3.752 -3.513 -4.250 1.00 25.00 C ATOM 18 OG1 THR A 2 3.679 -4.808 -3.668 1.00 25.00 O ATOM 19 CG2 THR A 2 4.242 -2.532 -3.182 1.00 25.00 C ATOM 0 H THR A 2 2.656 -1.062 -4.953 1.00 25.00 H new ATOM 0 HA THR A 2 2.031 -3.892 -5.505 1.00 25.00 H new ATOM 0 HB THR A 2 4.451 -3.482 -5.086 1.00 25.00 H new ATOM 0 HG1 THR A 2 4.584 -5.166 -3.552 1.00 25.00 H new ATOM 0 HG21 THR A 2 5.231 -2.833 -2.838 1.00 25.00 H new ATOM 0 HG22 THR A 2 4.295 -1.529 -3.606 1.00 25.00 H new ATOM 0 HG23 THR A 2 3.549 -2.534 -2.341 1.00 25.00 H new ATOM 27 N CYS A 3 0.951 -4.314 -3.207 1.00 25.00 N ATOM 28 CA CYS A 3 0.044 -4.537 -2.088 1.00 25.00 C ATOM 29 C CYS A 3 0.842 -5.148 -0.919 1.00 25.00 C ATOM 30 O CYS A 3 0.274 -5.557 0.097 1.00 25.00 O ATOM 31 CB CYS A 3 -1.069 -5.492 -2.544 1.00 25.00 C ATOM 32 SG CYS A 3 -2.492 -5.601 -1.415 1.00 25.00 S ATOM 0 H CYS A 3 1.254 -5.179 -3.654 1.00 25.00 H new ATOM 0 HA CYS A 3 -0.405 -3.601 -1.757 1.00 25.00 H new ATOM 0 HB2 CYS A 3 -1.424 -5.172 -3.524 1.00 25.00 H new ATOM 0 HB3 CYS A 3 -0.645 -6.488 -2.669 1.00 25.00 H new ATOM 37 N ASP A 4 2.152 -5.254 -1.105 1.00 25.00 N ATOM 38 CA ASP A 4 3.041 -5.872 -0.116 1.00 25.00 C ATOM 39 C ASP A 4 3.079 -5.131 1.209 1.00 25.00 C ATOM 40 O ASP A 4 2.972 -3.908 1.263 1.00 25.00 O ATOM 41 CB ASP A 4 4.485 -5.905 -0.632 1.00 25.00 C ATOM 42 CG ASP A 4 4.690 -6.921 -1.728 1.00 25.00 C ATOM 43 OD1 ASP A 4 4.119 -8.025 -1.627 1.00 25.00 O ATOM 44 OD2 ASP A 4 5.416 -6.610 -2.698 1.00 25.00 O ATOM 0 H ASP A 4 2.631 -4.917 -1.940 1.00 25.00 H new ATOM 0 HA ASP A 4 2.635 -6.872 0.040 1.00 25.00 H new ATOM 0 HB2 ASP A 4 4.756 -4.917 -1.003 1.00 25.00 H new ATOM 0 HB3 ASP A 4 5.157 -6.130 0.196 1.00 25.00 H new ATOM 49 N LEU A 5 3.349 -5.890 2.262 1.00 25.00 N ATOM 50 CA LEU A 5 3.587 -5.344 3.598 1.00 25.00 C ATOM 51 C LEU A 5 5.010 -5.714 3.971 1.00 25.00 C ATOM 52 O LEU A 5 5.329 -6.166 5.063 1.00 25.00 O ATOM 53 CB LEU A 5 2.573 -5.917 4.598 1.00 25.00 C ATOM 54 CG LEU A 5 2.447 -7.454 4.585 1.00 25.00 C ATOM 55 CD1 LEU A 5 2.534 -8.031 5.986 1.00 25.00 C ATOM 56 CD2 LEU A 5 1.126 -7.871 3.933 1.00 25.00 C ATOM 0 H LEU A 5 3.410 -6.907 2.217 1.00 25.00 H new ATOM 0 HA LEU A 5 3.461 -4.261 3.616 1.00 25.00 H new ATOM 0 HB2 LEU A 5 2.854 -5.598 5.602 1.00 25.00 H new ATOM 0 HB3 LEU A 5 1.594 -5.485 4.389 1.00 25.00 H new ATOM 0 HG LEU A 5 3.280 -7.850 4.003 1.00 25.00 H new ATOM 0 HD11 LEU A 5 2.441 -9.116 5.939 1.00 25.00 H new ATOM 0 HD12 LEU A 5 3.494 -7.768 6.429 1.00 25.00 H new ATOM 0 HD13 LEU A 5 1.729 -7.624 6.598 1.00 25.00 H new ATOM 0 HD21 LEU A 5 1.049 -8.958 3.930 1.00 25.00 H new ATOM 0 HD22 LEU A 5 0.293 -7.450 4.496 1.00 25.00 H new ATOM 0 HD23 LEU A 5 1.094 -7.502 2.908 1.00 25.00 H new ATOM 68 N LEU A 6 5.862 -5.495 2.992 1.00 25.00 N ATOM 69 CA LEU A 6 7.284 -5.825 3.092 1.00 25.00 C ATOM 70 C LEU A 6 7.964 -4.837 4.027 1.00 25.00 C ATOM 71 O LEU A 6 8.930 -5.146 4.708 1.00 25.00 O ATOM 72 CB LEU A 6 7.921 -5.746 1.696 1.00 25.00 C ATOM 73 CG LEU A 6 9.407 -6.138 1.580 1.00 25.00 C ATOM 74 CD1 LEU A 6 9.644 -7.598 1.974 1.00 25.00 C ATOM 75 CD2 LEU A 6 9.873 -5.910 0.144 1.00 25.00 C ATOM 0 H LEU A 6 5.596 -5.082 2.098 1.00 25.00 H new ATOM 0 HA LEU A 6 7.404 -6.834 3.486 1.00 25.00 H new ATOM 0 HB2 LEU A 6 7.349 -6.387 1.026 1.00 25.00 H new ATOM 0 HB3 LEU A 6 7.811 -4.725 1.331 1.00 25.00 H new ATOM 0 HG LEU A 6 9.978 -5.515 2.268 1.00 25.00 H new ATOM 0 HD11 LEU A 6 10.704 -7.833 1.878 1.00 25.00 H new ATOM 0 HD12 LEU A 6 9.330 -7.752 3.006 1.00 25.00 H new ATOM 0 HD13 LEU A 6 9.067 -8.250 1.318 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.924 -6.185 0.054 1.00 25.00 H new ATOM 0 HD22 LEU A 6 9.278 -6.523 -0.533 1.00 25.00 H new ATOM 0 HD23 LEU A 6 9.750 -4.859 -0.116 1.00 25.00 H new ATOM 87 N SER A 7 7.428 -3.629 4.041 1.00 25.00 N ATOM 88 CA SER A 7 7.992 -2.529 4.811 1.00 25.00 C ATOM 89 C SER A 7 7.557 -2.470 6.257 1.00 25.00 C ATOM 90 O SER A 7 7.720 -1.445 6.917 1.00 25.00 O ATOM 91 CB SER A 7 7.551 -1.232 4.161 1.00 25.00 C ATOM 92 OG SER A 7 7.808 -1.261 2.766 1.00 25.00 O ATOM 0 H SER A 7 6.588 -3.381 3.519 1.00 25.00 H new ATOM 0 HA SER A 7 9.071 -2.684 4.812 1.00 25.00 H new ATOM 0 HB2 SER A 7 6.487 -1.074 4.337 1.00 25.00 H new ATOM 0 HB3 SER A 7 8.078 -0.393 4.616 1.00 25.00 H new ATOM 0 HG SER A 7 7.516 -0.417 2.362 1.00 25.00 H new ATOM 98 N GLY A 8 6.927 -3.523 6.732 1.00 25.00 N ATOM 99 CA GLY A 8 6.336 -3.453 8.046 1.00 25.00 C ATOM 100 C GLY A 8 4.888 -3.144 7.795 1.00 25.00 C ATOM 101 O GLY A 8 4.145 -3.929 7.212 1.00 25.00 O ATOM 0 H GLY A 8 6.814 -4.411 6.244 1.00 25.00 H new ATOM 0 HA2 GLY A 8 6.453 -4.394 8.584 1.00 25.00 H new ATOM 0 HA3 GLY A 8 6.807 -2.679 8.652 1.00 25.00 H new ATOM 105 N THR A 9 4.473 -2.024 8.345 1.00 25.00 N ATOM 106 CA THR A 9 3.125 -1.539 8.243 1.00 25.00 C ATOM 107 C THR A 9 2.549 -1.527 6.837 1.00 25.00 C ATOM 108 O THR A 9 3.243 -1.581 5.826 1.00 25.00 O ATOM 109 CB THR A 9 3.053 -0.117 8.822 1.00 25.00 C ATOM 110 OG1 THR A 9 2.205 0.724 8.039 1.00 25.00 O ATOM 111 CG2 THR A 9 4.433 0.565 8.908 1.00 25.00 C ATOM 0 H THR A 9 5.084 -1.414 8.888 1.00 25.00 H new ATOM 0 HA THR A 9 2.517 -2.245 8.809 1.00 25.00 H new ATOM 0 HB THR A 9 2.650 -0.240 9.827 1.00 25.00 H new ATOM 0 HG1 THR A 9 2.179 1.621 8.434 1.00 25.00 H new ATOM 0 HG21 THR A 9 4.319 1.566 9.324 1.00 25.00 H new ATOM 0 HG22 THR A 9 5.090 -0.022 9.550 1.00 25.00 H new ATOM 0 HG23 THR A 9 4.867 0.634 7.911 1.00 25.00 H new ATOM 119 N GLY A 10 1.229 -1.529 6.828 1.00 25.00 N ATOM 120 CA GLY A 10 0.468 -1.731 5.604 1.00 25.00 C ATOM 121 C GLY A 10 -0.030 -3.164 5.531 1.00 25.00 C ATOM 122 O GLY A 10 -0.487 -3.635 4.494 1.00 25.00 O ATOM 0 H GLY A 10 0.656 -1.392 7.660 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -0.376 -1.042 5.573 1.00 25.00 H new ATOM 0 HA3 GLY A 10 1.092 -1.510 4.738 1.00 25.00 H new ATOM 126 N VAL A 11 0.033 -3.841 6.673 1.00 25.00 N ATOM 127 CA VAL A 11 -0.412 -5.233 6.813 1.00 25.00 C ATOM 128 C VAL A 11 -1.850 -5.394 6.355 1.00 25.00 C ATOM 129 O VAL A 11 -2.213 -6.348 5.664 1.00 25.00 O ATOM 130 CB VAL A 11 -0.266 -5.693 8.285 1.00 25.00 C ATOM 131 CG1 VAL A 11 -0.703 -7.156 8.465 1.00 25.00 C ATOM 132 CG2 VAL A 11 1.187 -5.505 8.769 1.00 25.00 C ATOM 0 H VAL A 11 0.397 -3.440 7.538 1.00 25.00 H new ATOM 0 HA VAL A 11 0.218 -5.857 6.180 1.00 25.00 H new ATOM 0 HB VAL A 11 -0.924 -5.071 8.892 1.00 25.00 H new ATOM 0 HG11 VAL A 11 -0.587 -7.444 9.510 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -1.748 -7.262 8.173 1.00 25.00 H new ATOM 0 HG13 VAL A 11 -0.084 -7.800 7.840 1.00 25.00 H new ATOM 0 HG21 VAL A 11 1.271 -5.833 9.805 1.00 25.00 H new ATOM 0 HG22 VAL A 11 1.858 -6.096 8.146 1.00 25.00 H new ATOM 0 HG23 VAL A 11 1.461 -4.452 8.699 1.00 25.00 H new ATOM 142 N LYS A 12 -2.660 -4.406 6.678 1.00 25.00 N ATOM 143 CA LYS A 12 -4.003 -4.339 6.158 1.00 25.00 C ATOM 144 C LYS A 12 -3.858 -3.879 4.714 1.00 25.00 C ATOM 145 O LYS A 12 -3.422 -2.761 4.458 1.00 25.00 O ATOM 146 CB LYS A 12 -4.814 -3.339 6.966 1.00 25.00 C ATOM 147 CG LYS A 12 -5.176 -3.805 8.390 1.00 25.00 C ATOM 148 CD LYS A 12 -6.142 -5.002 8.398 1.00 25.00 C ATOM 149 CE LYS A 12 -6.573 -5.345 9.828 1.00 25.00 C ATOM 150 NZ LYS A 12 -7.500 -6.537 9.876 1.00 25.00 N ATOM 0 H LYS A 12 -2.407 -3.638 7.300 1.00 25.00 H new ATOM 0 HA LYS A 12 -4.520 -5.297 6.217 1.00 25.00 H new ATOM 0 HB2 LYS A 12 -4.252 -2.407 7.035 1.00 25.00 H new ATOM 0 HB3 LYS A 12 -5.734 -3.117 6.426 1.00 25.00 H new ATOM 0 HG2 LYS A 12 -4.264 -4.077 8.921 1.00 25.00 H new ATOM 0 HG3 LYS A 12 -5.628 -2.976 8.935 1.00 25.00 H new ATOM 0 HD2 LYS A 12 -7.020 -4.771 7.795 1.00 25.00 H new ATOM 0 HD3 LYS A 12 -5.660 -5.867 7.941 1.00 25.00 H new ATOM 0 HE2 LYS A 12 -5.689 -5.550 10.432 1.00 25.00 H new ATOM 0 HE3 LYS A 12 -7.070 -4.483 10.272 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 -7.765 -6.731 10.863 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 -8.356 -6.334 9.322 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 -7.018 -7.368 9.477 1.00 25.00 H new ATOM 164 N HIS A 13 -4.229 -4.744 3.780 1.00 25.00 N ATOM 165 CA HIS A 13 -4.056 -4.486 2.340 1.00 25.00 C ATOM 166 C HIS A 13 -4.812 -3.276 1.785 1.00 25.00 C ATOM 167 O HIS A 13 -4.604 -2.884 0.639 1.00 25.00 O ATOM 168 CB HIS A 13 -4.429 -5.743 1.552 1.00 25.00 C ATOM 169 CG HIS A 13 -3.399 -6.830 1.640 1.00 25.00 C ATOM 170 ND1 HIS A 13 -3.636 -8.157 1.263 1.00 25.00 N ATOM 171 CD2 HIS A 13 -2.098 -6.814 2.040 1.00 25.00 C ATOM 172 CE1 HIS A 13 -2.520 -8.856 1.441 1.00 25.00 C ATOM 173 NE2 HIS A 13 -1.589 -8.066 1.905 1.00 25.00 N ATOM 0 H HIS A 13 -4.658 -5.645 3.989 1.00 25.00 H new ATOM 0 HA HIS A 13 -3.003 -4.232 2.217 1.00 25.00 H new ATOM 0 HB2 HIS A 13 -5.381 -6.124 1.921 1.00 25.00 H new ATOM 0 HB3 HIS A 13 -4.576 -5.476 0.505 1.00 25.00 H new ATOM 0 HD1 HIS A 13 -4.519 -8.526 0.910 1.00 25.00 H new ATOM 0 HD2 HIS A 13 -1.561 -5.951 2.404 1.00 25.00 H new ATOM 0 HE1 HIS A 13 -2.402 -9.910 1.235 1.00 25.00 H new ATOM 182 N SER A 14 -5.590 -2.614 2.626 1.00 25.00 N ATOM 183 CA SER A 14 -6.210 -1.341 2.277 1.00 25.00 C ATOM 184 C SER A 14 -5.161 -0.266 2.011 1.00 25.00 C ATOM 185 O SER A 14 -5.434 0.747 1.381 1.00 25.00 O ATOM 186 CB SER A 14 -7.120 -0.904 3.418 1.00 25.00 C ATOM 187 OG SER A 14 -7.317 -1.991 4.316 1.00 25.00 O ATOM 0 H SER A 14 -5.810 -2.940 3.567 1.00 25.00 H new ATOM 0 HA SER A 14 -6.789 -1.474 1.363 1.00 25.00 H new ATOM 0 HB2 SER A 14 -6.678 -0.059 3.946 1.00 25.00 H new ATOM 0 HB3 SER A 14 -8.079 -0.567 3.023 1.00 25.00 H new ATOM 0 HG SER A 14 -7.901 -1.707 5.050 1.00 25.00 H new ATOM 193 N ALA A 15 -3.943 -0.539 2.448 1.00 25.00 N ATOM 194 CA ALA A 15 -2.806 0.321 2.217 1.00 25.00 C ATOM 195 C ALA A 15 -2.574 0.576 0.723 1.00 25.00 C ATOM 196 O ALA A 15 -2.198 1.671 0.322 1.00 25.00 O ATOM 197 CB ALA A 15 -1.560 -0.294 2.850 1.00 25.00 C ATOM 0 H ALA A 15 -3.718 -1.379 2.981 1.00 25.00 H new ATOM 0 HA ALA A 15 -3.015 1.285 2.680 1.00 25.00 H new ATOM 0 HB1 ALA A 15 -0.704 0.357 2.674 1.00 25.00 H new ATOM 0 HB2 ALA A 15 -1.715 -0.408 3.923 1.00 25.00 H new ATOM 0 HB3 ALA A 15 -1.370 -1.271 2.405 1.00 25.00 H new ATOM 203 N CYS A 16 -2.832 -0.431 -0.099 1.00 25.00 N ATOM 204 CA CYS A 16 -2.697 -0.288 -1.548 1.00 25.00 C ATOM 205 C CYS A 16 -3.675 0.740 -2.077 1.00 25.00 C ATOM 206 O CYS A 16 -3.325 1.622 -2.863 1.00 25.00 O ATOM 207 CB CYS A 16 -2.931 -1.641 -2.230 1.00 25.00 C ATOM 208 SG CYS A 16 -3.850 -1.575 -3.808 1.00 25.00 S ATOM 0 H CYS A 16 -3.135 -1.355 0.208 1.00 25.00 H new ATOM 0 HA CYS A 16 -1.686 0.054 -1.771 1.00 25.00 H new ATOM 0 HB2 CYS A 16 -1.964 -2.109 -2.412 1.00 25.00 H new ATOM 0 HB3 CYS A 16 -3.473 -2.288 -1.540 1.00 25.00 H new ATOM 213 N ALA A 17 -4.898 0.645 -1.597 1.00 25.00 N ATOM 214 CA ALA A 17 -5.954 1.552 -2.017 1.00 25.00 C ATOM 215 C ALA A 17 -5.599 2.969 -1.605 1.00 25.00 C ATOM 216 O ALA A 17 -5.753 3.912 -2.371 1.00 25.00 O ATOM 217 CB ALA A 17 -7.304 1.130 -1.415 1.00 25.00 C ATOM 0 H ALA A 17 -5.189 -0.053 -0.913 1.00 25.00 H new ATOM 0 HA ALA A 17 -6.047 1.512 -3.102 1.00 25.00 H new ATOM 0 HB1 ALA A 17 -8.080 1.822 -1.742 1.00 25.00 H new ATOM 0 HB2 ALA A 17 -7.552 0.122 -1.749 1.00 25.00 H new ATOM 0 HB3 ALA A 17 -7.238 1.146 -0.327 1.00 25.00 H new ATOM 223 N ALA A 18 -5.075 3.090 -0.400 1.00 25.00 N ATOM 224 CA ALA A 18 -4.667 4.378 0.139 1.00 25.00 C ATOM 225 C ALA A 18 -3.510 4.970 -0.660 1.00 25.00 C ATOM 226 O ALA A 18 -3.465 6.162 -0.903 1.00 25.00 O ATOM 227 CB ALA A 18 -4.286 4.236 1.617 1.00 25.00 C ATOM 0 H ALA A 18 -4.920 2.304 0.232 1.00 25.00 H new ATOM 0 HA ALA A 18 -5.511 5.063 0.058 1.00 25.00 H new ATOM 0 HB1 ALA A 18 -3.982 5.207 2.009 1.00 25.00 H new ATOM 0 HB2 ALA A 18 -5.144 3.869 2.180 1.00 25.00 H new ATOM 0 HB3 ALA A 18 -3.460 3.531 1.714 1.00 25.00 H new ATOM 233 N HIS A 19 -2.598 4.125 -1.106 1.00 25.00 N ATOM 234 CA HIS A 19 -1.464 4.575 -1.887 1.00 25.00 C ATOM 235 C HIS A 19 -1.927 5.214 -3.189 1.00 25.00 C ATOM 236 O HIS A 19 -1.310 6.146 -3.690 1.00 25.00 O ATOM 237 CB HIS A 19 -0.499 3.424 -2.181 1.00 25.00 C ATOM 238 CG HIS A 19 0.852 3.889 -2.631 1.00 25.00 C ATOM 239 ND1 HIS A 19 1.941 4.046 -1.768 1.00 25.00 N ATOM 240 CD2 HIS A 19 1.322 4.267 -3.849 1.00 25.00 C ATOM 241 CE1 HIS A 19 2.976 4.501 -2.464 1.00 25.00 C ATOM 242 NE2 HIS A 19 2.625 4.639 -3.715 1.00 25.00 N ATOM 0 H HIS A 19 -2.623 3.119 -0.939 1.00 25.00 H new ATOM 0 HA HIS A 19 -0.934 5.322 -1.297 1.00 25.00 H new ATOM 0 HB2 HIS A 19 -0.387 2.814 -1.284 1.00 25.00 H new ATOM 0 HB3 HIS A 19 -0.931 2.783 -2.950 1.00 25.00 H new ATOM 0 HD2 HIS A 19 0.757 4.272 -4.769 1.00 25.00 H new ATOM 0 HE1 HIS A 19 3.953 4.722 -2.060 1.00 25.00 H new ATOM 0 HE2 HIS A 19 3.228 4.971 -4.468 1.00 25.00 H new ATOM 251 N CYS A 20 -3.027 4.714 -3.727 1.00 25.00 N ATOM 252 CA CYS A 20 -3.613 5.280 -4.933 1.00 25.00 C ATOM 253 C CYS A 20 -4.373 6.568 -4.598 1.00 25.00 C ATOM 254 O CYS A 20 -4.253 7.566 -5.299 1.00 25.00 O ATOM 255 CB CYS A 20 -4.565 4.272 -5.569 1.00 25.00 C ATOM 256 SG CYS A 20 -3.795 2.661 -5.925 1.00 25.00 S ATOM 0 H CYS A 20 -3.534 3.915 -3.347 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.813 5.513 -5.636 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.415 4.119 -4.904 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.956 4.690 -6.496 1.00 25.00 H new ATOM 261 N LEU A 21 -5.123 6.544 -3.504 1.00 25.00 N ATOM 262 CA LEU A 21 -5.893 7.709 -3.049 1.00 25.00 C ATOM 263 C LEU A 21 -4.976 8.909 -2.798 1.00 25.00 C ATOM 264 O LEU A 21 -5.336 10.042 -3.087 1.00 25.00 O ATOM 265 CB LEU A 21 -6.643 7.368 -1.750 1.00 25.00 C ATOM 266 CG LEU A 21 -7.912 6.505 -1.806 1.00 25.00 C ATOM 267 CD1 LEU A 21 -8.351 6.144 -0.386 1.00 25.00 C ATOM 268 CD2 LEU A 21 -9.054 7.220 -2.512 1.00 25.00 C ATOM 0 H LEU A 21 -5.219 5.724 -2.905 1.00 25.00 H new ATOM 0 HA LEU A 21 -6.606 7.968 -3.832 1.00 25.00 H new ATOM 0 HB2 LEU A 21 -5.937 6.865 -1.089 1.00 25.00 H new ATOM 0 HB3 LEU A 21 -6.911 8.310 -1.272 1.00 25.00 H new ATOM 0 HG LEU A 21 -7.673 5.605 -2.372 1.00 25.00 H new ATOM 0 HD11 LEU A 21 -9.252 5.532 -0.428 1.00 25.00 H new ATOM 0 HD12 LEU A 21 -7.556 5.587 0.110 1.00 25.00 H new ATOM 0 HD13 LEU A 21 -8.558 7.056 0.174 1.00 25.00 H new ATOM 0 HD21 LEU A 21 -9.932 6.574 -2.529 1.00 25.00 H new ATOM 0 HD22 LEU A 21 -9.291 8.141 -1.979 1.00 25.00 H new ATOM 0 HD23 LEU A 21 -8.758 7.458 -3.534 1.00 25.00 H new ATOM 280 N LEU A 22 -3.764 8.648 -2.324 1.00 25.00 N ATOM 281 CA LEU A 22 -2.766 9.699 -2.082 1.00 25.00 C ATOM 282 C LEU A 22 -2.300 10.404 -3.361 1.00 25.00 C ATOM 283 O LEU A 22 -1.683 11.459 -3.294 1.00 25.00 O ATOM 284 CB LEU A 22 -1.539 9.102 -1.377 1.00 25.00 C ATOM 285 CG LEU A 22 -1.685 8.809 0.126 1.00 25.00 C ATOM 286 CD1 LEU A 22 -0.492 7.973 0.599 1.00 25.00 C ATOM 287 CD2 LEU A 22 -1.764 10.099 0.945 1.00 25.00 C ATOM 0 H LEU A 22 -3.440 7.708 -2.095 1.00 25.00 H new ATOM 0 HA LEU A 22 -3.257 10.445 -1.457 1.00 25.00 H new ATOM 0 HB2 LEU A 22 -1.274 8.173 -1.881 1.00 25.00 H new ATOM 0 HB3 LEU A 22 -0.702 9.787 -1.511 1.00 25.00 H new ATOM 0 HG LEU A 22 -2.614 8.258 0.276 1.00 25.00 H new ATOM 0 HD11 LEU A 22 -0.593 7.764 1.664 1.00 25.00 H new ATOM 0 HD12 LEU A 22 -0.464 7.034 0.046 1.00 25.00 H new ATOM 0 HD13 LEU A 22 0.431 8.525 0.424 1.00 25.00 H new ATOM 0 HD21 LEU A 22 -1.867 9.853 2.002 1.00 25.00 H new ATOM 0 HD22 LEU A 22 -0.855 10.682 0.795 1.00 25.00 H new ATOM 0 HD23 LEU A 22 -2.627 10.682 0.623 1.00 25.00 H new ATOM 299 N ARG A 23 -2.611 9.840 -4.521 1.00 25.00 N ATOM 300 CA ARG A 23 -2.271 10.472 -5.802 1.00 25.00 C ATOM 301 C ARG A 23 -3.493 11.139 -6.414 1.00 25.00 C ATOM 302 O ARG A 23 -3.461 11.563 -7.562 1.00 25.00 O ATOM 303 CB ARG A 23 -1.756 9.443 -6.802 1.00 25.00 C ATOM 304 CG ARG A 23 -0.598 8.594 -6.316 1.00 25.00 C ATOM 305 CD ARG A 23 0.129 7.992 -7.511 1.00 25.00 C ATOM 306 NE ARG A 23 -0.821 7.382 -8.461 1.00 25.00 N ATOM 307 CZ ARG A 23 -0.559 7.064 -9.722 1.00 25.00 C ATOM 308 NH1 ARG A 23 0.623 7.243 -10.263 1.00 25.00 N ATOM 309 NH2 ARG A 23 -1.514 6.563 -10.450 1.00 25.00 N ATOM 0 H ARG A 23 -3.097 8.948 -4.608 1.00 25.00 H new ATOM 0 HA ARG A 23 -1.497 11.212 -5.596 1.00 25.00 H new ATOM 0 HB2 ARG A 23 -2.579 8.783 -7.077 1.00 25.00 H new ATOM 0 HB3 ARG A 23 -1.448 9.964 -7.709 1.00 25.00 H new ATOM 0 HG2 ARG A 23 0.089 9.201 -5.727 1.00 25.00 H new ATOM 0 HG3 ARG A 23 -0.963 7.802 -5.663 1.00 25.00 H new ATOM 0 HD2 ARG A 23 0.706 8.766 -8.016 1.00 25.00 H new ATOM 0 HD3 ARG A 23 0.838 7.239 -7.167 1.00 25.00 H new ATOM 0 HE ARG A 23 -1.762 7.188 -8.118 1.00 25.00 H new ATOM 0 HH11 ARG A 23 1.382 7.640 -9.710 1.00 25.00 H new ATOM 0 HH12 ARG A 23 0.783 6.985 -11.237 1.00 25.00 H new ATOM 0 HH21 ARG A 23 -2.441 6.422 -10.049 1.00 25.00 H new ATOM 0 HH22 ARG A 23 -1.336 6.311 -11.422 1.00 25.00 H new ATOM 323 N GLY A 24 -4.592 11.153 -5.677 1.00 25.00 N ATOM 324 CA GLY A 24 -5.835 11.696 -6.197 1.00 25.00 C ATOM 325 C GLY A 24 -6.606 10.698 -7.041 1.00 25.00 C ATOM 326 O GLY A 24 -7.594 11.060 -7.676 1.00 25.00 O ATOM 0 H GLY A 24 -4.648 10.797 -4.723 1.00 25.00 H new ATOM 0 HA2 GLY A 24 -6.460 12.021 -5.365 1.00 25.00 H new ATOM 0 HA3 GLY A 24 -5.617 12.580 -6.796 1.00 25.00 H new ATOM 330 N ASN A 25 -6.179 9.439 -7.050 1.00 25.00 N ATOM 331 CA ASN A 25 -6.911 8.404 -7.779 1.00 25.00 C ATOM 332 C ASN A 25 -8.104 8.003 -6.924 1.00 25.00 C ATOM 333 O ASN A 25 -8.104 8.214 -5.722 1.00 25.00 O ATOM 334 CB ASN A 25 -6.055 7.154 -8.033 1.00 25.00 C ATOM 335 CG ASN A 25 -4.855 7.424 -8.906 1.00 25.00 C ATOM 336 OD1 ASN A 25 -3.739 7.016 -8.578 1.00 25.00 O ATOM 337 ND2 ASN A 25 -5.061 8.070 -10.017 1.00 25.00 N ATOM 0 H ASN A 25 -5.342 9.112 -6.568 1.00 25.00 H new ATOM 0 HA ASN A 25 -7.207 8.804 -8.749 1.00 25.00 H new ATOM 0 HB2 ASN A 25 -5.718 6.752 -7.078 1.00 25.00 H new ATOM 0 HB3 ASN A 25 -6.672 6.388 -8.502 1.00 25.00 H new ATOM 0 HD21 ASN A 25 -4.284 8.255 -10.651 1.00 25.00 H new ATOM 0 HD22 ASN A 25 -6.000 8.392 -10.253 1.00 25.00 H new ATOM 344 N ARG A 26 -9.090 7.370 -7.538 1.00 25.00 N ATOM 345 CA ARG A 26 -10.297 6.908 -6.850 1.00 25.00 C ATOM 346 C ARG A 26 -10.019 5.818 -5.810 1.00 25.00 C ATOM 347 O ARG A 26 -10.858 5.541 -4.965 1.00 25.00 O ATOM 348 CB ARG A 26 -11.304 6.394 -7.887 1.00 25.00 C ATOM 349 CG ARG A 26 -12.352 7.422 -8.430 1.00 25.00 C ATOM 350 CD ARG A 26 -11.914 8.907 -8.465 1.00 25.00 C ATOM 351 NE ARG A 26 -10.811 9.191 -9.398 1.00 25.00 N ATOM 352 CZ ARG A 26 -10.182 10.357 -9.502 1.00 25.00 C ATOM 353 NH1 ARG A 26 -10.514 11.395 -8.774 1.00 25.00 N ATOM 354 NH2 ARG A 26 -9.198 10.483 -10.337 1.00 25.00 N ATOM 0 H ARG A 26 -9.081 7.158 -8.536 1.00 25.00 H new ATOM 0 HA ARG A 26 -10.704 7.760 -6.306 1.00 25.00 H new ATOM 0 HB2 ARG A 26 -10.745 6.000 -8.736 1.00 25.00 H new ATOM 0 HB3 ARG A 26 -11.847 5.558 -7.447 1.00 25.00 H new ATOM 0 HG2 ARG A 26 -12.628 7.125 -9.442 1.00 25.00 H new ATOM 0 HG3 ARG A 26 -13.251 7.347 -7.819 1.00 25.00 H new ATOM 0 HD2 ARG A 26 -12.772 9.521 -8.738 1.00 25.00 H new ATOM 0 HD3 ARG A 26 -11.613 9.209 -7.462 1.00 25.00 H new ATOM 0 HE ARG A 26 -10.506 8.435 -10.011 1.00 25.00 H new ATOM 0 HH11 ARG A 26 -11.277 11.323 -8.101 1.00 25.00 H new ATOM 0 HH12 ARG A 26 -10.009 12.275 -8.880 1.00 25.00 H new ATOM 0 HH21 ARG A 26 -8.910 9.690 -10.910 1.00 25.00 H new ATOM 0 HH22 ARG A 26 -8.712 11.376 -10.421 1.00 25.00 H new ATOM 368 N GLY A 27 -8.851 5.194 -5.883 1.00 25.00 N ATOM 369 CA GLY A 27 -8.481 4.166 -4.920 1.00 25.00 C ATOM 370 C GLY A 27 -7.839 3.034 -5.686 1.00 25.00 C ATOM 371 O GLY A 27 -7.491 3.222 -6.844 1.00 25.00 O ATOM 0 H GLY A 27 -8.146 5.381 -6.596 1.00 25.00 H new ATOM 0 HA2 GLY A 27 -7.790 4.567 -4.178 1.00 25.00 H new ATOM 0 HA3 GLY A 27 -9.359 3.813 -4.380 1.00 25.00 H new ATOM 375 N GLY A 28 -7.691 1.864 -5.081 1.00 25.00 N ATOM 376 CA GLY A 28 -7.094 0.729 -5.775 1.00 25.00 C ATOM 377 C GLY A 28 -7.548 -0.588 -5.183 1.00 25.00 C ATOM 378 O GLY A 28 -8.233 -0.586 -4.162 1.00 25.00 O ATOM 0 H GLY A 28 -7.973 1.675 -4.119 1.00 25.00 H new ATOM 0 HA2 GLY A 28 -7.362 0.766 -6.831 1.00 25.00 H new ATOM 0 HA3 GLY A 28 -6.008 0.798 -5.719 1.00 25.00 H new ATOM 382 N TYR A 29 -7.207 -1.697 -5.822 1.00 25.00 N ATOM 383 CA TYR A 29 -7.515 -3.021 -5.313 1.00 25.00 C ATOM 384 C TYR A 29 -6.289 -3.899 -5.510 1.00 25.00 C ATOM 385 O TYR A 29 -5.413 -3.547 -6.298 1.00 25.00 O ATOM 386 CB TYR A 29 -8.757 -3.617 -5.985 1.00 25.00 C ATOM 387 CG TYR A 29 -8.585 -3.924 -7.458 1.00 25.00 C ATOM 388 CD1 TYR A 29 -8.853 -2.946 -8.439 1.00 25.00 C ATOM 389 CD2 TYR A 29 -8.165 -5.204 -7.881 1.00 25.00 C ATOM 390 CE1 TYR A 29 -8.716 -3.248 -9.821 1.00 25.00 C ATOM 391 CE2 TYR A 29 -8.024 -5.502 -9.259 1.00 25.00 C ATOM 392 CZ TYR A 29 -8.305 -4.525 -10.214 1.00 25.00 C ATOM 393 OH TYR A 29 -8.175 -4.826 -11.546 1.00 25.00 O ATOM 0 H TYR A 29 -6.707 -1.702 -6.711 1.00 25.00 H new ATOM 0 HA TYR A 29 -7.755 -2.959 -4.252 1.00 25.00 H new ATOM 0 HB2 TYR A 29 -9.031 -4.535 -5.465 1.00 25.00 H new ATOM 0 HB3 TYR A 29 -9.588 -2.922 -5.866 1.00 25.00 H new ATOM 0 HD1 TYR A 29 -9.166 -1.957 -8.137 1.00 25.00 H new ATOM 0 HD2 TYR A 29 -7.949 -5.965 -7.146 1.00 25.00 H new ATOM 0 HE1 TYR A 29 -8.929 -2.494 -10.564 1.00 25.00 H new ATOM 0 HE2 TYR A 29 -7.699 -6.484 -9.569 1.00 25.00 H new ATOM 0 HH TYR A 29 -7.880 -5.755 -11.644 1.00 25.00 H new ATOM 403 N CYS A 30 -6.199 -5.008 -4.791 1.00 25.00 N ATOM 404 CA CYS A 30 -5.044 -5.895 -4.915 1.00 25.00 C ATOM 405 C CYS A 30 -5.357 -7.151 -5.716 1.00 25.00 C ATOM 406 O CYS A 30 -6.391 -7.781 -5.525 1.00 25.00 O ATOM 407 CB CYS A 30 -4.541 -6.314 -3.536 1.00 25.00 C ATOM 408 SG CYS A 30 -4.056 -4.902 -2.501 1.00 25.00 S ATOM 0 H CYS A 30 -6.903 -5.316 -4.120 1.00 25.00 H new ATOM 0 HA CYS A 30 -4.278 -5.329 -5.446 1.00 25.00 H new ATOM 0 HB2 CYS A 30 -5.321 -6.880 -3.027 1.00 25.00 H new ATOM 0 HB3 CYS A 30 -3.688 -6.982 -3.654 1.00 25.00 H new ATOM 413 N ASN A 31 -4.409 -7.545 -6.551 1.00 25.00 N ATOM 414 CA ASN A 31 -4.468 -8.817 -7.264 1.00 25.00 C ATOM 415 C ASN A 31 -3.832 -9.864 -6.357 1.00 25.00 C ATOM 416 O ASN A 31 -3.057 -9.522 -5.465 1.00 25.00 O ATOM 417 CB ASN A 31 -3.669 -8.748 -8.574 1.00 25.00 C ATOM 418 CG ASN A 31 -4.374 -7.959 -9.644 1.00 25.00 C ATOM 419 OD1 ASN A 31 -5.571 -7.786 -9.609 1.00 25.00 O ATOM 420 ND2 ASN A 31 -3.632 -7.502 -10.614 1.00 25.00 N ATOM 0 H ASN A 31 -3.575 -6.994 -6.756 1.00 25.00 H new ATOM 0 HA ASN A 31 -5.502 -9.060 -7.508 1.00 25.00 H new ATOM 0 HB2 ASN A 31 -2.696 -8.298 -8.378 1.00 25.00 H new ATOM 0 HB3 ASN A 31 -3.485 -9.759 -8.936 1.00 25.00 H new ATOM 0 HD21 ASN A 31 -4.058 -6.978 -11.379 1.00 25.00 H new ATOM 0 HD22 ASN A 31 -2.626 -7.668 -10.608 1.00 25.00 H new ATOM 427 N GLY A 32 -4.084 -11.137 -6.638 1.00 25.00 N ATOM 428 CA GLY A 32 -3.496 -12.223 -5.854 1.00 25.00 C ATOM 429 C GLY A 32 -1.984 -12.380 -5.978 1.00 25.00 C ATOM 430 O GLY A 32 -1.399 -13.225 -5.327 1.00 25.00 O ATOM 0 H GLY A 32 -4.689 -11.445 -7.399 1.00 25.00 H new ATOM 0 HA2 GLY A 32 -3.742 -12.064 -4.804 1.00 25.00 H new ATOM 0 HA3 GLY A 32 -3.967 -13.160 -6.153 1.00 25.00 H new ATOM 434 N ARG A 33 -1.350 -11.538 -6.788 1.00 25.00 N ATOM 435 CA ARG A 33 0.095 -11.529 -6.944 1.00 25.00 C ATOM 436 C ARG A 33 0.715 -10.408 -6.117 1.00 25.00 C ATOM 437 O ARG A 33 1.840 -10.006 -6.358 1.00 25.00 O ATOM 438 CB ARG A 33 0.492 -11.372 -8.418 1.00 25.00 C ATOM 439 CG ARG A 33 0.101 -12.547 -9.301 1.00 25.00 C ATOM 440 CD ARG A 33 0.786 -12.428 -10.660 1.00 25.00 C ATOM 441 NE ARG A 33 0.444 -13.548 -11.554 1.00 25.00 N ATOM 442 CZ ARG A 33 0.945 -13.737 -12.771 1.00 25.00 C ATOM 443 NH1 ARG A 33 1.812 -12.913 -13.309 1.00 25.00 N ATOM 444 NH2 ARG A 33 0.566 -14.775 -13.462 1.00 25.00 N ATOM 0 H ARG A 33 -1.830 -10.840 -7.356 1.00 25.00 H new ATOM 0 HA ARG A 33 0.474 -12.486 -6.586 1.00 25.00 H new ATOM 0 HB2 ARG A 33 0.030 -10.467 -8.812 1.00 25.00 H new ATOM 0 HB3 ARG A 33 1.571 -11.231 -8.478 1.00 25.00 H new ATOM 0 HG2 ARG A 33 0.386 -13.484 -8.822 1.00 25.00 H new ATOM 0 HG3 ARG A 33 -0.981 -12.571 -9.431 1.00 25.00 H new ATOM 0 HD2 ARG A 33 0.496 -11.488 -11.130 1.00 25.00 H new ATOM 0 HD3 ARG A 33 1.866 -12.394 -10.519 1.00 25.00 H new ATOM 0 HE ARG A 33 -0.231 -14.233 -11.212 1.00 25.00 H new ATOM 0 HH11 ARG A 33 2.125 -12.092 -12.791 1.00 25.00 H new ATOM 0 HH12 ARG A 33 2.173 -13.093 -14.246 1.00 25.00 H new ATOM 0 HH21 ARG A 33 -0.108 -15.432 -13.068 1.00 25.00 H new ATOM 0 HH22 ARG A 33 0.943 -14.931 -14.397 1.00 25.00 H new ATOM 458 N ALA A 34 -0.086 -9.875 -5.199 1.00 25.00 N ATOM 459 CA ALA A 34 0.290 -8.764 -4.314 1.00 25.00 C ATOM 460 C ALA A 34 0.613 -7.508 -5.118 1.00 25.00 C ATOM 461 O ALA A 34 1.360 -6.639 -4.695 1.00 25.00 O ATOM 462 CB ALA A 34 1.457 -9.158 -3.382 1.00 25.00 C ATOM 0 H ALA A 34 -1.037 -10.207 -5.042 1.00 25.00 H new ATOM 0 HA ALA A 34 -0.567 -8.537 -3.680 1.00 25.00 H new ATOM 0 HB1 ALA A 34 1.711 -8.314 -2.740 1.00 25.00 H new ATOM 0 HB2 ALA A 34 1.160 -10.006 -2.765 1.00 25.00 H new ATOM 0 HB3 ALA A 34 2.325 -9.432 -3.982 1.00 25.00 H new ATOM 468 N ILE A 35 -0.035 -7.396 -6.263 1.00 25.00 N ATOM 469 CA ILE A 35 0.089 -6.204 -7.099 1.00 25.00 C ATOM 470 C ILE A 35 -1.104 -5.335 -6.782 1.00 25.00 C ATOM 471 O ILE A 35 -2.200 -5.828 -6.568 1.00 25.00 O ATOM 472 CB ILE A 35 0.110 -6.532 -8.611 1.00 25.00 C ATOM 473 CG1 ILE A 35 1.264 -7.509 -8.903 1.00 25.00 C ATOM 474 CG2 ILE A 35 0.269 -5.232 -9.475 1.00 25.00 C ATOM 475 CD1 ILE A 35 1.375 -7.929 -10.350 1.00 25.00 C ATOM 0 H ILE A 35 -0.654 -8.113 -6.640 1.00 25.00 H new ATOM 0 HA ILE A 35 1.035 -5.707 -6.885 1.00 25.00 H new ATOM 0 HB ILE A 35 -0.840 -6.993 -8.880 1.00 25.00 H new ATOM 0 HG12 ILE A 35 2.202 -7.045 -8.599 1.00 25.00 H new ATOM 0 HG13 ILE A 35 1.135 -8.399 -8.288 1.00 25.00 H new ATOM 0 HG21 ILE A 35 0.280 -5.497 -10.532 1.00 25.00 H new ATOM 0 HG22 ILE A 35 -0.566 -4.560 -9.278 1.00 25.00 H new ATOM 0 HG23 ILE A 35 1.204 -4.735 -9.216 1.00 25.00 H new ATOM 0 HD11 ILE A 35 2.213 -8.616 -10.466 1.00 25.00 H new ATOM 0 HD12 ILE A 35 0.454 -8.425 -10.657 1.00 25.00 H new ATOM 0 HD13 ILE A 35 1.538 -7.049 -10.973 1.00 25.00 H new ATOM 487 N CYS A 36 -0.872 -4.042 -6.762 1.00 25.00 N ATOM 488 CA CYS A 36 -1.908 -3.050 -6.483 1.00 25.00 C ATOM 489 C CYS A 36 -2.301 -2.375 -7.788 1.00 25.00 C ATOM 490 O CYS A 36 -1.432 -1.889 -8.530 1.00 25.00 O ATOM 491 CB CYS A 36 -1.382 -2.012 -5.500 1.00 25.00 C ATOM 492 SG CYS A 36 -2.564 -0.691 -5.102 1.00 25.00 S ATOM 0 H CYS A 36 0.047 -3.637 -6.940 1.00 25.00 H new ATOM 0 HA CYS A 36 -2.777 -3.538 -6.042 1.00 25.00 H new ATOM 0 HB2 CYS A 36 -1.094 -2.516 -4.577 1.00 25.00 H new ATOM 0 HB3 CYS A 36 -0.479 -1.563 -5.913 1.00 25.00 H new ATOM 497 N VAL A 37 -3.595 -2.345 -8.064 1.00 25.00 N ATOM 498 CA VAL A 37 -4.129 -1.814 -9.300 1.00 25.00 C ATOM 499 C VAL A 37 -4.971 -0.610 -8.938 1.00 25.00 C ATOM 500 O VAL A 37 -6.095 -0.727 -8.446 1.00 25.00 O ATOM 501 CB VAL A 37 -4.999 -2.864 -10.040 1.00 25.00 C ATOM 502 CG1 VAL A 37 -5.502 -2.302 -11.382 1.00 25.00 C ATOM 503 CG2 VAL A 37 -4.197 -4.148 -10.284 1.00 25.00 C ATOM 0 H VAL A 37 -4.310 -2.694 -7.425 1.00 25.00 H new ATOM 0 HA VAL A 37 -3.314 -1.544 -9.971 1.00 25.00 H new ATOM 0 HB VAL A 37 -5.858 -3.096 -9.411 1.00 25.00 H new ATOM 0 HG11 VAL A 37 -6.110 -3.053 -11.886 1.00 25.00 H new ATOM 0 HG12 VAL A 37 -6.103 -1.411 -11.201 1.00 25.00 H new ATOM 0 HG13 VAL A 37 -4.650 -2.044 -12.011 1.00 25.00 H new ATOM 0 HG21 VAL A 37 -4.822 -4.874 -10.804 1.00 25.00 H new ATOM 0 HG22 VAL A 37 -3.322 -3.920 -10.893 1.00 25.00 H new ATOM 0 HG23 VAL A 37 -3.876 -4.564 -9.329 1.00 25.00 H new ATOM 513 N CYS A 38 -4.384 0.552 -9.136 1.00 25.00 N ATOM 514 CA CYS A 38 -5.076 1.807 -8.893 1.00 25.00 C ATOM 515 C CYS A 38 -6.146 2.010 -9.956 1.00 25.00 C ATOM 516 O CYS A 38 -5.988 1.593 -11.102 1.00 25.00 O ATOM 517 CB CYS A 38 -4.100 2.988 -8.939 1.00 25.00 C ATOM 518 SG CYS A 38 -2.790 2.939 -7.669 1.00 25.00 S ATOM 0 H CYS A 38 -3.425 0.657 -9.466 1.00 25.00 H new ATOM 0 HA CYS A 38 -5.529 1.762 -7.903 1.00 25.00 H new ATOM 0 HB2 CYS A 38 -3.633 3.019 -9.923 1.00 25.00 H new ATOM 0 HB3 CYS A 38 -4.664 3.914 -8.825 1.00 25.00 H new ATOM 523 N ARG A 39 -7.210 2.692 -9.573 1.00 25.00 N ATOM 524 CA ARG A 39 -8.258 3.099 -10.488 1.00 25.00 C ATOM 525 C ARG A 39 -7.820 4.465 -10.990 1.00 25.00 C ATOM 526 O ARG A 39 -6.813 4.987 -10.511 1.00 25.00 O ATOM 527 CB ARG A 39 -9.601 3.170 -9.752 1.00 25.00 C ATOM 528 CG ARG A 39 -10.077 1.798 -9.269 1.00 25.00 C ATOM 529 CD ARG A 39 -11.392 1.889 -8.505 1.00 25.00 C ATOM 530 NE ARG A 39 -11.885 0.550 -8.124 1.00 25.00 N ATOM 531 CZ ARG A 39 -11.549 -0.115 -7.021 1.00 25.00 C ATOM 532 NH1 ARG A 39 -10.728 0.377 -6.126 1.00 25.00 N ATOM 533 NH2 ARG A 39 -12.054 -1.299 -6.817 1.00 25.00 N ATOM 0 H ARG A 39 -7.371 2.981 -8.608 1.00 25.00 H new ATOM 0 HA ARG A 39 -8.400 2.399 -11.311 1.00 25.00 H new ATOM 0 HB2 ARG A 39 -9.509 3.841 -8.898 1.00 25.00 H new ATOM 0 HB3 ARG A 39 -10.353 3.599 -10.414 1.00 25.00 H new ATOM 0 HG2 ARG A 39 -10.200 1.134 -10.125 1.00 25.00 H new ATOM 0 HG3 ARG A 39 -9.315 1.354 -8.628 1.00 25.00 H new ATOM 0 HD2 ARG A 39 -11.254 2.496 -7.610 1.00 25.00 H new ATOM 0 HD3 ARG A 39 -12.138 2.392 -9.120 1.00 25.00 H new ATOM 0 HE ARG A 39 -12.539 0.096 -8.761 1.00 25.00 H new ATOM 0 HH11 ARG A 39 -10.321 1.302 -6.261 1.00 25.00 H new ATOM 0 HH12 ARG A 39 -10.496 -0.165 -5.294 1.00 25.00 H new ATOM 0 HH21 ARG A 39 -12.697 -1.703 -7.498 1.00 25.00 H new ATOM 0 HH22 ARG A 39 -11.806 -1.821 -5.977 1.00 25.00 H new ATOM 547 N ASN A 40 -8.556 5.035 -11.935 1.00 25.00 N ATOM 548 CA ASN A 40 -8.265 6.367 -12.425 1.00 25.00 C ATOM 549 C ASN A 40 -8.285 7.354 -11.269 1.00 25.00 C ATOM 550 O ASN A 40 -7.602 8.384 -11.354 1.00 25.00 O ATOM 551 CB ASN A 40 -9.265 6.805 -13.514 1.00 25.00 C ATOM 552 CG ASN A 40 -10.667 7.037 -12.976 1.00 25.00 C ATOM 553 OD1 ASN A 40 -10.934 7.993 -12.269 1.00 25.00 O ATOM 554 ND2 ASN A 40 -11.573 6.167 -13.338 1.00 25.00 N ATOM 555 OXT ASN A 40 -8.982 7.071 -10.276 1.00 25.00 O ATOM 0 H ASN A 40 -9.361 4.590 -12.376 1.00 25.00 H new ATOM 0 HA ASN A 40 -7.273 6.351 -12.876 1.00 25.00 H new ATOM 0 HB2 ASN A 40 -8.905 7.721 -13.982 1.00 25.00 H new ATOM 0 HB3 ASN A 40 -9.302 6.043 -14.293 1.00 25.00 H new ATOM 0 HD21 ASN A 40 -12.538 6.277 -13.028 1.00 25.00 H new ATOM 0 HD22 ASN A 40 -11.315 5.378 -13.931 1.00 25.00 H new