USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 284 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 Set 1.1: A 19 HIS : no HD1:sc= -0.713 X(o=-3.3,f=-3.3!) USER MOD Set 1.2: A 40 ASN : amide:sc= -2.62! K(o=-3.3!,f=-2.5) USER MOD Single : A 2 THR OG1 : rot 35:sc= 0.125 USER MOD Single : A 7 SER OG : rot 180:sc= 0.016 USER MOD Single : A 10 ASN : amide:sc= -2.15! C(o=-2.1!,f=-2.6!) USER MOD Single : A 12 ASN : amide:sc= -2.77 K(o=-2.8,f=-6.1!) USER MOD Single : A 13 HIS : no HD1:sc= -0.41 K(o=-0.41,f=-1.4) USER MOD Single : A 25 TYR OH : rot -88:sc= 1.21 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.0124 K(o=-0.012,f=-9.2!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 3.625 7.820 5.547 1.00 0.00 N ATOM 14 CA THR A 2 3.163 9.070 4.935 1.00 0.00 C ATOM 15 C THR A 2 3.244 9.029 3.404 1.00 0.00 C ATOM 16 O THR A 2 2.245 9.273 2.724 1.00 0.00 O ATOM 17 CB THR A 2 3.955 10.288 5.461 1.00 0.00 C ATOM 18 OG1 THR A 2 3.942 10.296 6.896 1.00 0.00 O ATOM 19 CG2 THR A 2 3.369 11.594 4.941 1.00 0.00 C ATOM 0 HA THR A 2 2.117 9.178 5.221 1.00 0.00 H new ATOM 0 HB THR A 2 4.980 10.203 5.101 1.00 0.00 H new ATOM 0 HG1 THR A 2 3.960 9.374 7.228 1.00 0.00 H new ATOM 0 HG21 THR A 2 3.948 12.432 5.329 1.00 0.00 H new ATOM 0 HG22 THR A 2 3.405 11.601 3.852 1.00 0.00 H new ATOM 0 HG23 THR A 2 2.334 11.685 5.270 1.00 0.00 H new ATOM 27 N CYS A 3 4.429 8.731 2.876 1.00 0.00 N ATOM 28 CA CYS A 3 4.652 8.667 1.431 1.00 0.00 C ATOM 29 C CYS A 3 4.350 10.018 0.785 1.00 0.00 C ATOM 30 O CYS A 3 3.509 10.121 -0.109 1.00 0.00 O ATOM 31 CB CYS A 3 3.814 7.563 0.782 1.00 0.00 C ATOM 32 SG CYS A 3 4.471 5.871 1.013 1.00 0.00 S ATOM 0 H CYS A 3 5.259 8.528 3.433 1.00 0.00 H new ATOM 0 HA CYS A 3 5.702 8.425 1.267 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.804 7.605 1.189 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.735 7.765 -0.286 1.00 0.00 H new ATOM 37 N ASP A 4 5.027 11.055 1.269 1.00 0.00 N ATOM 38 CA ASP A 4 4.831 12.422 0.779 1.00 0.00 C ATOM 39 C ASP A 4 5.452 12.639 -0.605 1.00 0.00 C ATOM 40 O ASP A 4 6.123 13.643 -0.849 1.00 0.00 O ATOM 41 CB ASP A 4 5.421 13.423 1.775 1.00 0.00 C ATOM 42 CG ASP A 4 4.694 14.752 1.759 1.00 0.00 C ATOM 43 OD1 ASP A 4 3.492 14.776 2.094 1.00 0.00 O ATOM 44 OD2 ASP A 4 5.321 15.784 1.430 1.00 0.00 O ATOM 0 H ASP A 4 5.725 10.976 2.009 1.00 0.00 H new ATOM 0 HA ASP A 4 3.757 12.581 0.684 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.378 13.001 2.779 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.473 13.585 1.542 1.00 0.00 H new ATOM 49 N LEU A 5 5.213 11.702 -1.511 1.00 0.00 N ATOM 50 CA LEU A 5 5.726 11.792 -2.868 1.00 0.00 C ATOM 51 C LEU A 5 4.817 12.692 -3.696 1.00 0.00 C ATOM 52 O LEU A 5 4.956 13.915 -3.680 1.00 0.00 O ATOM 53 CB LEU A 5 5.841 10.396 -3.486 1.00 0.00 C ATOM 54 CG LEU A 5 6.397 10.355 -4.910 1.00 0.00 C ATOM 55 CD1 LEU A 5 7.829 10.866 -4.941 1.00 0.00 C ATOM 56 CD2 LEU A 5 6.318 8.944 -5.462 1.00 0.00 C ATOM 0 H LEU A 5 4.662 10.864 -1.327 1.00 0.00 H new ATOM 0 HA LEU A 5 6.724 12.229 -2.853 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.479 9.785 -2.847 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.854 9.934 -3.486 1.00 0.00 H new ATOM 0 HG LEU A 5 5.792 11.008 -5.539 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.207 10.829 -5.963 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.856 11.895 -4.581 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.452 10.241 -4.301 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.717 8.927 -6.476 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.902 8.273 -4.832 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.279 8.616 -5.475 1.00 0.00 H new ATOM 68 N ALA A 6 3.869 12.084 -4.387 1.00 0.00 N ATOM 69 CA ALA A 6 2.908 12.825 -5.185 1.00 0.00 C ATOM 70 C ALA A 6 1.850 13.399 -4.254 1.00 0.00 C ATOM 71 O ALA A 6 0.773 12.828 -4.090 1.00 0.00 O ATOM 72 CB ALA A 6 2.286 11.930 -6.244 1.00 0.00 C ATOM 0 H ALA A 6 3.744 11.072 -4.411 1.00 0.00 H new ATOM 0 HA ALA A 6 3.408 13.640 -5.709 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.569 12.505 -6.831 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.067 11.546 -6.900 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.775 11.097 -5.762 1.00 0.00 H new ATOM 78 N SER A 7 2.219 14.495 -3.607 1.00 0.00 N ATOM 79 CA SER A 7 1.403 15.192 -2.610 1.00 0.00 C ATOM 80 C SER A 7 -0.084 15.322 -2.953 1.00 0.00 C ATOM 81 O SER A 7 -0.909 15.435 -2.044 1.00 0.00 O ATOM 82 CB SER A 7 1.997 16.573 -2.354 1.00 0.00 C ATOM 83 OG SER A 7 3.380 16.476 -2.056 1.00 0.00 O ATOM 0 H SER A 7 3.123 14.942 -3.763 1.00 0.00 H new ATOM 0 HA SER A 7 1.432 14.568 -1.717 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.852 17.205 -3.230 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.474 17.052 -1.526 1.00 0.00 H new ATOM 0 HG SER A 7 3.744 17.372 -1.896 1.00 0.00 H new ATOM 89 N ILE A 8 -0.434 15.305 -4.234 1.00 0.00 N ATOM 90 CA ILE A 8 -1.835 15.410 -4.647 1.00 0.00 C ATOM 91 C ILE A 8 -2.702 14.377 -3.914 1.00 0.00 C ATOM 92 O ILE A 8 -3.871 14.621 -3.620 1.00 0.00 O ATOM 93 CB ILE A 8 -1.993 15.238 -6.171 1.00 0.00 C ATOM 94 CG1 ILE A 8 -1.241 13.993 -6.652 1.00 0.00 C ATOM 95 CG2 ILE A 8 -1.498 16.483 -6.893 1.00 0.00 C ATOM 96 CD1 ILE A 8 -1.415 13.704 -8.128 1.00 0.00 C ATOM 0 H ILE A 8 0.228 15.220 -5.005 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.173 16.411 -4.379 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.050 15.103 -6.401 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.179 14.117 -6.439 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.583 13.130 -6.080 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.614 16.350 -7.969 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.079 17.347 -6.569 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.446 16.645 -6.659 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.853 12.808 -8.392 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.471 13.547 -8.346 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.046 14.549 -8.710 1.00 0.00 H new ATOM 108 N PHE A 9 -2.104 13.232 -3.602 1.00 0.00 N ATOM 109 CA PHE A 9 -2.791 12.157 -2.884 1.00 0.00 C ATOM 110 C PHE A 9 -1.790 11.323 -2.081 1.00 0.00 C ATOM 111 O PHE A 9 -2.145 10.292 -1.514 1.00 0.00 O ATOM 112 CB PHE A 9 -3.574 11.259 -3.861 1.00 0.00 C ATOM 113 CG PHE A 9 -2.805 10.848 -5.094 1.00 0.00 C ATOM 114 CD1 PHE A 9 -1.425 10.763 -5.076 1.00 0.00 C ATOM 115 CD2 PHE A 9 -3.468 10.551 -6.273 1.00 0.00 C ATOM 116 CE1 PHE A 9 -0.718 10.392 -6.192 1.00 0.00 C ATOM 117 CE2 PHE A 9 -2.765 10.176 -7.403 1.00 0.00 C ATOM 118 CZ PHE A 9 -1.386 10.097 -7.363 1.00 0.00 C ATOM 0 H PHE A 9 -1.134 13.021 -3.837 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.501 12.611 -2.192 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.893 10.361 -3.332 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.478 11.784 -4.171 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.893 10.993 -4.165 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.546 10.613 -6.310 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.360 10.331 -6.154 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.293 9.945 -8.316 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.834 9.806 -8.244 1.00 0.00 H new ATOM 128 N ASN A 10 -0.532 11.778 -2.062 1.00 0.00 N ATOM 129 CA ASN A 10 0.557 11.092 -1.360 1.00 0.00 C ATOM 130 C ASN A 10 0.624 9.630 -1.777 1.00 0.00 C ATOM 131 O ASN A 10 0.753 8.739 -0.935 1.00 0.00 O ATOM 132 CB ASN A 10 0.399 11.218 0.159 1.00 0.00 C ATOM 133 CG ASN A 10 0.885 12.558 0.674 1.00 0.00 C ATOM 134 OD1 ASN A 10 0.430 13.611 0.231 1.00 0.00 O ATOM 135 ND2 ASN A 10 1.814 12.525 1.615 1.00 0.00 N ATOM 0 H ASN A 10 -0.241 12.634 -2.534 1.00 0.00 H new ATOM 0 HA ASN A 10 1.495 11.572 -1.639 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.650 11.086 0.426 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.955 10.419 0.648 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.180 13.395 2.001 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.164 11.629 1.955 1.00 0.00 H new ATOM 142 N VAL A 11 0.490 9.412 -3.097 1.00 0.00 N ATOM 143 CA VAL A 11 0.485 8.079 -3.730 1.00 0.00 C ATOM 144 C VAL A 11 -0.494 7.141 -3.027 1.00 0.00 C ATOM 145 O VAL A 11 -0.394 5.912 -3.117 1.00 0.00 O ATOM 146 CB VAL A 11 1.914 7.457 -3.824 1.00 0.00 C ATOM 147 CG1 VAL A 11 2.395 6.880 -2.497 1.00 0.00 C ATOM 148 CG2 VAL A 11 1.966 6.401 -4.919 1.00 0.00 C ATOM 0 H VAL A 11 0.380 10.172 -3.768 1.00 0.00 H new ATOM 0 HA VAL A 11 0.142 8.214 -4.756 1.00 0.00 H new ATOM 0 HB VAL A 11 2.595 8.269 -4.078 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.394 6.462 -2.623 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.424 7.670 -1.746 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.711 6.096 -2.172 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.970 5.979 -4.970 1.00 0.00 H new ATOM 0 HG22 VAL A 11 1.250 5.610 -4.696 1.00 0.00 H new ATOM 0 HG23 VAL A 11 1.716 6.857 -5.877 1.00 0.00 H new ATOM 158 N ASN A 12 -1.443 7.752 -2.312 1.00 0.00 N ATOM 159 CA ASN A 12 -2.468 7.053 -1.545 1.00 0.00 C ATOM 160 C ASN A 12 -1.845 6.331 -0.354 1.00 0.00 C ATOM 161 O ASN A 12 -2.511 6.091 0.651 1.00 0.00 O ATOM 162 CB ASN A 12 -3.269 6.091 -2.432 1.00 0.00 C ATOM 163 CG ASN A 12 -4.499 5.493 -1.752 1.00 0.00 C ATOM 164 OD1 ASN A 12 -5.048 4.498 -2.223 1.00 0.00 O ATOM 165 ND2 ASN A 12 -4.964 6.097 -0.669 1.00 0.00 N ATOM 0 H ASN A 12 -1.518 8.767 -2.252 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.170 7.793 -1.160 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.585 6.621 -3.331 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.615 5.281 -2.754 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.798 5.739 -0.203 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.488 6.921 -0.300 1.00 0.00 H new ATOM 172 N HIS A 13 -0.558 6.002 -0.488 1.00 0.00 N ATOM 173 CA HIS A 13 0.228 5.309 0.530 1.00 0.00 C ATOM 174 C HIS A 13 -0.584 4.191 1.159 1.00 0.00 C ATOM 175 O HIS A 13 -0.533 3.935 2.359 1.00 0.00 O ATOM 176 CB HIS A 13 0.806 6.289 1.562 1.00 0.00 C ATOM 177 CG HIS A 13 -0.193 7.027 2.411 1.00 0.00 C ATOM 178 ND1 HIS A 13 -0.876 8.142 1.969 1.00 0.00 N ATOM 179 CD2 HIS A 13 -0.619 6.808 3.677 1.00 0.00 C ATOM 180 CE1 HIS A 13 -1.676 8.574 2.926 1.00 0.00 C ATOM 181 NE2 HIS A 13 -1.539 7.782 3.971 1.00 0.00 N ATOM 0 H HIS A 13 -0.022 6.216 -1.329 1.00 0.00 H new ATOM 0 HA HIS A 13 1.089 4.844 0.049 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.474 5.736 2.222 1.00 0.00 H new ATOM 0 HB3 HIS A 13 1.415 7.023 1.034 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -0.295 6.014 4.334 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -2.331 9.430 2.864 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -2.037 7.878 4.856 1.00 0.00 H new ATOM 190 N ALA A 14 -1.330 3.540 0.291 1.00 0.00 N ATOM 191 CA ALA A 14 -2.191 2.434 0.653 1.00 0.00 C ATOM 192 C ALA A 14 -2.436 1.611 -0.590 1.00 0.00 C ATOM 193 O ALA A 14 -2.374 0.387 -0.560 1.00 0.00 O ATOM 194 CB ALA A 14 -3.505 2.933 1.237 1.00 0.00 C ATOM 0 H ALA A 14 -1.355 3.769 -0.703 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.712 1.825 1.420 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.133 2.082 1.500 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.305 3.526 2.129 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.020 3.549 0.500 1.00 0.00 H new ATOM 200 N LEU A 15 -2.669 2.311 -1.696 1.00 0.00 N ATOM 201 CA LEU A 15 -2.882 1.662 -2.984 1.00 0.00 C ATOM 202 C LEU A 15 -1.606 0.946 -3.390 1.00 0.00 C ATOM 203 O LEU A 15 -1.630 -0.178 -3.891 1.00 0.00 O ATOM 204 CB LEU A 15 -3.263 2.693 -4.051 1.00 0.00 C ATOM 205 CG LEU A 15 -3.494 2.130 -5.454 1.00 0.00 C ATOM 206 CD1 LEU A 15 -4.671 1.168 -5.457 1.00 0.00 C ATOM 207 CD2 LEU A 15 -3.721 3.258 -6.448 1.00 0.00 C ATOM 0 H LEU A 15 -2.715 3.330 -1.725 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.699 0.946 -2.895 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.170 3.205 -3.730 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.475 3.444 -4.104 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.603 1.580 -5.756 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.820 0.778 -6.464 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.468 0.343 -4.774 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.570 1.693 -5.135 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.884 2.840 -7.442 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.596 3.836 -6.149 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.846 3.908 -6.467 1.00 0.00 H new ATOM 219 N CYS A 16 -0.491 1.619 -3.145 1.00 0.00 N ATOM 220 CA CYS A 16 0.821 1.078 -3.452 1.00 0.00 C ATOM 221 C CYS A 16 1.031 -0.251 -2.727 1.00 0.00 C ATOM 222 O CYS A 16 1.322 -1.267 -3.356 1.00 0.00 O ATOM 223 CB CYS A 16 1.896 2.095 -3.054 1.00 0.00 C ATOM 224 SG CYS A 16 3.597 1.448 -3.034 1.00 0.00 S ATOM 0 H CYS A 16 -0.472 2.551 -2.730 1.00 0.00 H new ATOM 0 HA CYS A 16 0.894 0.889 -4.523 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.852 2.937 -3.745 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.659 2.483 -2.063 1.00 0.00 H new ATOM 229 N ALA A 17 0.864 -0.240 -1.406 1.00 0.00 N ATOM 230 CA ALA A 17 1.029 -1.446 -0.598 1.00 0.00 C ATOM 231 C ALA A 17 -0.052 -2.489 -0.884 1.00 0.00 C ATOM 232 O ALA A 17 0.223 -3.683 -0.825 1.00 0.00 O ATOM 233 CB ALA A 17 1.035 -1.090 0.881 1.00 0.00 C ATOM 0 H ALA A 17 0.614 0.592 -0.872 1.00 0.00 H new ATOM 0 HA ALA A 17 1.987 -1.889 -0.871 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.159 -1.997 1.473 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.859 -0.407 1.087 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.092 -0.611 1.144 1.00 0.00 H new ATOM 239 N ALA A 18 -1.275 -2.039 -1.173 1.00 0.00 N ATOM 240 CA ALA A 18 -2.402 -2.941 -1.447 1.00 0.00 C ATOM 241 C ALA A 18 -2.045 -3.998 -2.487 1.00 0.00 C ATOM 242 O ALA A 18 -2.326 -5.184 -2.297 1.00 0.00 O ATOM 243 CB ALA A 18 -3.618 -2.149 -1.904 1.00 0.00 C ATOM 0 H ALA A 18 -1.514 -1.049 -1.224 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.638 -3.457 -0.516 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.444 -2.832 -2.103 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.909 -1.446 -1.123 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.374 -1.600 -2.814 1.00 0.00 H new ATOM 249 N HIS A 19 -1.415 -3.560 -3.571 1.00 0.00 N ATOM 250 CA HIS A 19 -0.996 -4.459 -4.643 1.00 0.00 C ATOM 251 C HIS A 19 -0.086 -5.544 -4.086 1.00 0.00 C ATOM 252 O HIS A 19 -0.268 -6.733 -4.348 1.00 0.00 O ATOM 253 CB HIS A 19 -0.250 -3.659 -5.719 1.00 0.00 C ATOM 254 CG HIS A 19 0.268 -4.465 -6.881 1.00 0.00 C ATOM 255 ND1 HIS A 19 1.190 -5.492 -6.761 1.00 0.00 N ATOM 256 CD2 HIS A 19 0.013 -4.352 -8.204 1.00 0.00 C ATOM 257 CE1 HIS A 19 1.479 -5.962 -7.957 1.00 0.00 C ATOM 258 NE2 HIS A 19 0.778 -5.291 -8.849 1.00 0.00 N ATOM 0 H HIS A 19 -1.181 -2.580 -3.732 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.876 -4.927 -5.083 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.918 -2.888 -6.103 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.591 -3.148 -5.250 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.667 -3.652 -8.667 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.173 -6.762 -8.171 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.801 -5.445 -9.857 1.00 0.00 H new ATOM 267 N CYS A 20 0.901 -5.111 -3.324 1.00 0.00 N ATOM 268 CA CYS A 20 1.869 -6.008 -2.723 1.00 0.00 C ATOM 269 C CYS A 20 1.203 -6.934 -1.710 1.00 0.00 C ATOM 270 O CYS A 20 1.422 -8.141 -1.729 1.00 0.00 O ATOM 271 CB CYS A 20 2.950 -5.183 -2.040 1.00 0.00 C ATOM 272 SG CYS A 20 3.126 -3.502 -2.715 1.00 0.00 S ATOM 0 H CYS A 20 1.054 -4.127 -3.104 1.00 0.00 H new ATOM 0 HA CYS A 20 2.309 -6.627 -3.504 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.725 -5.116 -0.976 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.904 -5.703 -2.132 1.00 0.00 H new ATOM 277 N ILE A 21 0.386 -6.347 -0.837 1.00 0.00 N ATOM 278 CA ILE A 21 -0.328 -7.086 0.201 1.00 0.00 C ATOM 279 C ILE A 21 -1.199 -8.183 -0.399 1.00 0.00 C ATOM 280 O ILE A 21 -1.327 -9.265 0.177 1.00 0.00 O ATOM 281 CB ILE A 21 -1.195 -6.139 1.066 1.00 0.00 C ATOM 282 CG1 ILE A 21 -0.300 -5.183 1.861 1.00 0.00 C ATOM 283 CG2 ILE A 21 -2.105 -6.920 2.006 1.00 0.00 C ATOM 284 CD1 ILE A 21 0.702 -5.886 2.753 1.00 0.00 C ATOM 0 H ILE A 21 0.201 -5.344 -0.830 1.00 0.00 H new ATOM 0 HA ILE A 21 0.424 -7.551 0.839 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.830 -5.559 0.396 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.236 -4.538 1.165 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.928 -4.537 2.474 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.699 -6.224 2.598 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -2.768 -7.559 1.423 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.499 -7.536 2.670 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.300 -5.145 3.284 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.173 -6.509 3.474 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.356 -6.511 2.144 1.00 0.00 H new ATOM 296 N ALA A 22 -1.781 -7.904 -1.559 1.00 0.00 N ATOM 297 CA ALA A 22 -2.628 -8.869 -2.249 1.00 0.00 C ATOM 298 C ALA A 22 -1.863 -10.157 -2.522 1.00 0.00 C ATOM 299 O ALA A 22 -2.416 -11.254 -2.459 1.00 0.00 O ATOM 300 CB ALA A 22 -3.151 -8.279 -3.550 1.00 0.00 C ATOM 0 H ALA A 22 -1.681 -7.012 -2.044 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.476 -9.103 -1.606 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.782 -9.011 -4.054 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.735 -7.384 -3.335 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.312 -8.018 -4.195 1.00 0.00 H new ATOM 306 N ARG A 23 -0.580 -10.015 -2.812 1.00 0.00 N ATOM 307 CA ARG A 23 0.272 -11.157 -3.083 1.00 0.00 C ATOM 308 C ARG A 23 1.268 -11.369 -1.944 1.00 0.00 C ATOM 309 O ARG A 23 2.434 -11.690 -2.176 1.00 0.00 O ATOM 310 CB ARG A 23 0.993 -10.970 -4.421 1.00 0.00 C ATOM 311 CG ARG A 23 0.048 -10.969 -5.614 1.00 0.00 C ATOM 312 CD ARG A 23 0.801 -11.108 -6.925 1.00 0.00 C ATOM 313 NE ARG A 23 -0.089 -11.047 -8.084 1.00 0.00 N ATOM 314 CZ ARG A 23 0.302 -11.280 -9.336 1.00 0.00 C ATOM 315 NH1 ARG A 23 1.562 -11.616 -9.589 1.00 0.00 N ATOM 316 NH2 ARG A 23 -0.567 -11.180 -10.334 1.00 0.00 N ATOM 0 H ARG A 23 -0.105 -9.114 -2.865 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.349 -12.051 -3.151 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.545 -10.030 -4.401 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.726 -11.767 -4.546 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.665 -11.788 -5.515 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.528 -10.044 -5.621 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.546 -10.316 -6.999 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.341 -12.055 -6.933 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.069 -10.812 -7.924 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.232 -11.696 -8.824 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.860 -11.794 -10.548 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.536 -10.924 -10.143 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.266 -11.359 -11.292 1.00 0.00 H new ATOM 330 N ARG A 24 0.775 -11.191 -0.713 1.00 0.00 N ATOM 331 CA ARG A 24 1.566 -11.353 0.516 1.00 0.00 C ATOM 332 C ARG A 24 2.524 -10.174 0.727 1.00 0.00 C ATOM 333 O ARG A 24 2.080 -9.029 0.832 1.00 0.00 O ATOM 334 CB ARG A 24 2.333 -12.683 0.519 1.00 0.00 C ATOM 335 CG ARG A 24 1.449 -13.908 0.347 1.00 0.00 C ATOM 336 CD ARG A 24 0.503 -14.099 1.524 1.00 0.00 C ATOM 337 NE ARG A 24 -0.330 -15.290 1.358 1.00 0.00 N ATOM 338 CZ ARG A 24 -1.368 -15.371 0.527 1.00 0.00 C ATOM 339 NH1 ARG A 24 -1.837 -14.279 -0.066 1.00 0.00 N ATOM 340 NH2 ARG A 24 -1.970 -16.536 0.331 1.00 0.00 N ATOM 0 H ARG A 24 -0.195 -10.928 -0.538 1.00 0.00 H new ATOM 0 HA ARG A 24 0.864 -11.368 1.350 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.072 -12.666 -0.282 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.881 -12.772 1.457 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.870 -13.811 -0.571 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.075 -14.794 0.237 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.080 -14.183 2.445 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.134 -13.220 1.626 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.101 -16.113 1.915 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.402 -13.374 0.114 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.632 -14.345 -0.702 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -1.638 -17.370 0.816 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -2.765 -16.599 -0.305 1.00 0.00 H new ATOM 354 N TYR A 25 3.826 -10.463 0.805 1.00 0.00 N ATOM 355 CA TYR A 25 4.856 -9.441 1.018 1.00 0.00 C ATOM 356 C TYR A 25 4.562 -8.598 2.257 1.00 0.00 C ATOM 357 O TYR A 25 3.974 -9.073 3.231 1.00 0.00 O ATOM 358 CB TYR A 25 4.977 -8.519 -0.204 1.00 0.00 C ATOM 359 CG TYR A 25 5.362 -9.224 -1.480 1.00 0.00 C ATOM 360 CD1 TYR A 25 6.669 -9.631 -1.703 1.00 0.00 C ATOM 361 CD2 TYR A 25 4.418 -9.483 -2.462 1.00 0.00 C ATOM 362 CE1 TYR A 25 7.024 -10.275 -2.870 1.00 0.00 C ATOM 363 CE2 TYR A 25 4.764 -10.126 -3.631 1.00 0.00 C ATOM 364 CZ TYR A 25 6.067 -10.520 -3.830 1.00 0.00 C ATOM 365 OH TYR A 25 6.420 -11.147 -5.002 1.00 0.00 O ATOM 0 H TYR A 25 4.196 -11.410 0.723 1.00 0.00 H new ATOM 0 HA TYR A 25 5.799 -9.967 1.168 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.025 -8.011 -0.357 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.718 -7.749 0.009 1.00 0.00 H new ATOM 0 HD1 TYR A 25 7.421 -9.441 -0.951 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.394 -9.176 -2.308 1.00 0.00 H new ATOM 0 HE1 TYR A 25 8.046 -10.585 -3.030 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.017 -10.319 -4.386 1.00 0.00 H new ATOM 0 HH TYR A 25 6.715 -10.478 -5.655 1.00 0.00 H new ATOM 375 N ARG A 26 4.965 -7.341 2.194 1.00 0.00 N ATOM 376 CA ARG A 26 4.749 -6.395 3.276 1.00 0.00 C ATOM 377 C ARG A 26 4.419 -5.044 2.662 1.00 0.00 C ATOM 378 O ARG A 26 4.642 -3.990 3.252 1.00 0.00 O ATOM 379 CB ARG A 26 5.995 -6.291 4.156 1.00 0.00 C ATOM 380 CG ARG A 26 5.743 -5.661 5.519 1.00 0.00 C ATOM 381 CD ARG A 26 4.958 -6.595 6.428 1.00 0.00 C ATOM 382 NE ARG A 26 5.599 -7.908 6.547 1.00 0.00 N ATOM 383 CZ ARG A 26 6.802 -8.115 7.086 1.00 0.00 C ATOM 384 NH1 ARG A 26 7.468 -7.124 7.666 1.00 0.00 N ATOM 385 NH2 ARG A 26 7.332 -9.328 7.055 1.00 0.00 N ATOM 0 H ARG A 26 5.452 -6.946 1.390 1.00 0.00 H new ATOM 0 HA ARG A 26 3.927 -6.732 3.907 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.409 -7.289 4.300 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.750 -5.705 3.631 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.695 -5.411 5.987 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.195 -4.727 5.394 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.865 -6.146 7.417 1.00 0.00 H new ATOM 0 HD3 ARG A 26 3.948 -6.718 6.037 1.00 0.00 H new ATOM 0 HE ARG A 26 5.091 -8.719 6.194 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.061 -6.189 7.704 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.387 -7.297 8.074 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.821 -10.097 6.621 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.251 -9.494 7.465 1.00 0.00 H new ATOM 399 N GLY A 27 3.876 -5.106 1.457 1.00 0.00 N ATOM 400 CA GLY A 27 3.502 -3.913 0.737 1.00 0.00 C ATOM 401 C GLY A 27 4.674 -3.076 0.312 1.00 0.00 C ATOM 402 O GLY A 27 5.694 -3.595 -0.149 1.00 0.00 O ATOM 0 H GLY A 27 3.686 -5.977 0.960 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.929 -4.196 -0.146 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.845 -3.311 1.364 1.00 0.00 H new ATOM 406 N GLY A 28 4.514 -1.781 0.459 1.00 0.00 N ATOM 407 CA GLY A 28 5.542 -0.853 0.087 1.00 0.00 C ATOM 408 C GLY A 28 5.724 0.205 1.135 1.00 0.00 C ATOM 409 O GLY A 28 4.766 0.608 1.795 1.00 0.00 O ATOM 0 H GLY A 28 3.671 -1.349 0.838 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.481 -1.387 -0.061 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.287 -0.386 -0.864 1.00 0.00 H new ATOM 413 N TYR A 29 6.949 0.634 1.302 1.00 0.00 N ATOM 414 CA TYR A 29 7.278 1.637 2.288 1.00 0.00 C ATOM 415 C TYR A 29 7.885 2.851 1.608 1.00 0.00 C ATOM 416 O TYR A 29 8.633 2.719 0.639 1.00 0.00 O ATOM 417 CB TYR A 29 8.248 1.047 3.310 1.00 0.00 C ATOM 418 CG TYR A 29 9.533 0.548 2.694 1.00 0.00 C ATOM 419 CD1 TYR A 29 9.598 -0.703 2.087 1.00 0.00 C ATOM 420 CD2 TYR A 29 10.682 1.327 2.719 1.00 0.00 C ATOM 421 CE1 TYR A 29 10.774 -1.156 1.520 1.00 0.00 C ATOM 422 CE2 TYR A 29 11.858 0.881 2.155 1.00 0.00 C ATOM 423 CZ TYR A 29 11.901 -0.358 1.558 1.00 0.00 C ATOM 424 OH TYR A 29 13.079 -0.798 0.996 1.00 0.00 O ATOM 0 H TYR A 29 7.746 0.300 0.761 1.00 0.00 H new ATOM 0 HA TYR A 29 6.372 1.952 2.806 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.482 1.804 4.058 1.00 0.00 H new ATOM 0 HB3 TYR A 29 7.759 0.224 3.832 1.00 0.00 H new ATOM 0 HD1 TYR A 29 8.718 -1.328 2.059 1.00 0.00 H new ATOM 0 HD2 TYR A 29 10.654 2.299 3.188 1.00 0.00 H new ATOM 0 HE1 TYR A 29 10.812 -2.128 1.050 1.00 0.00 H new ATOM 0 HE2 TYR A 29 12.742 1.501 2.182 1.00 0.00 H new ATOM 0 HH TYR A 29 13.771 -0.114 1.110 1.00 0.00 H new ATOM 434 N CYS A 30 7.558 4.024 2.110 1.00 0.00 N ATOM 435 CA CYS A 30 8.073 5.259 1.552 1.00 0.00 C ATOM 436 C CYS A 30 9.550 5.401 1.907 1.00 0.00 C ATOM 437 O CYS A 30 9.908 5.441 3.087 1.00 0.00 O ATOM 438 CB CYS A 30 7.272 6.436 2.103 1.00 0.00 C ATOM 439 SG CYS A 30 5.607 5.971 2.696 1.00 0.00 S ATOM 0 H CYS A 30 6.935 4.149 2.908 1.00 0.00 H new ATOM 0 HA CYS A 30 7.975 5.245 0.466 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.827 6.891 2.923 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.174 7.194 1.326 1.00 0.00 H new ATOM 444 N ASN A 31 10.404 5.450 0.892 1.00 0.00 N ATOM 445 CA ASN A 31 11.844 5.562 1.109 1.00 0.00 C ATOM 446 C ASN A 31 12.242 6.978 1.530 1.00 0.00 C ATOM 447 O ASN A 31 11.409 7.759 2.000 1.00 0.00 O ATOM 448 CB ASN A 31 12.625 5.141 -0.149 1.00 0.00 C ATOM 449 CG ASN A 31 12.324 5.989 -1.379 1.00 0.00 C ATOM 450 OD1 ASN A 31 11.782 7.088 -1.286 1.00 0.00 O ATOM 451 ND2 ASN A 31 12.697 5.490 -2.545 1.00 0.00 N ATOM 0 H ASN A 31 10.126 5.414 -0.089 1.00 0.00 H new ATOM 0 HA ASN A 31 12.101 4.884 1.923 1.00 0.00 H new ATOM 0 HB2 ASN A 31 13.693 5.195 0.064 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.397 4.099 -0.374 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.537 6.021 -3.401 1.00 0.00 H new ATOM 0 HD22 ASN A 31 13.145 4.575 -2.588 1.00 0.00 H new ATOM 458 N SER A 32 13.517 7.300 1.352 1.00 0.00 N ATOM 459 CA SER A 32 14.043 8.611 1.702 1.00 0.00 C ATOM 460 C SER A 32 13.401 9.702 0.847 1.00 0.00 C ATOM 461 O SER A 32 13.167 10.815 1.314 1.00 0.00 O ATOM 462 CB SER A 32 15.562 8.618 1.522 1.00 0.00 C ATOM 463 OG SER A 32 16.160 7.546 2.237 1.00 0.00 O ATOM 0 H SER A 32 14.212 6.663 0.963 1.00 0.00 H new ATOM 0 HA SER A 32 13.803 8.818 2.745 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.808 8.536 0.463 1.00 0.00 H new ATOM 0 HB3 SER A 32 15.970 9.566 1.872 1.00 0.00 H new ATOM 0 HG SER A 32 17.131 7.568 2.107 1.00 0.00 H new ATOM 469 N LYS A 33 13.111 9.372 -0.406 1.00 0.00 N ATOM 470 CA LYS A 33 12.493 10.319 -1.328 1.00 0.00 C ATOM 471 C LYS A 33 10.969 10.266 -1.232 1.00 0.00 C ATOM 472 O LYS A 33 10.267 10.761 -2.116 1.00 0.00 O ATOM 473 CB LYS A 33 12.931 10.025 -2.766 1.00 0.00 C ATOM 474 CG LYS A 33 14.438 9.922 -2.938 1.00 0.00 C ATOM 475 CD LYS A 33 15.148 11.139 -2.374 1.00 0.00 C ATOM 476 CE LYS A 33 16.652 11.046 -2.561 1.00 0.00 C ATOM 477 NZ LYS A 33 17.355 12.237 -2.019 1.00 0.00 N ATOM 0 H LYS A 33 13.294 8.453 -0.808 1.00 0.00 H new ATOM 0 HA LYS A 33 12.822 11.320 -1.049 1.00 0.00 H new ATOM 0 HB2 LYS A 33 12.473 9.091 -3.092 1.00 0.00 H new ATOM 0 HB3 LYS A 33 12.553 10.811 -3.419 1.00 0.00 H new ATOM 0 HG2 LYS A 33 14.801 9.024 -2.439 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.678 9.818 -3.996 1.00 0.00 H new ATOM 0 HD2 LYS A 33 14.775 12.038 -2.864 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.918 11.236 -1.313 1.00 0.00 H new ATOM 0 HE2 LYS A 33 17.024 10.149 -2.066 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.880 10.942 -3.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.379 12.133 -2.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.019 13.091 -2.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.159 12.322 -1.001 1.00 0.00 H new ATOM 491 N ALA A 34 10.474 9.661 -0.153 1.00 0.00 N ATOM 492 CA ALA A 34 9.037 9.520 0.096 1.00 0.00 C ATOM 493 C ALA A 34 8.353 8.665 -0.971 1.00 0.00 C ATOM 494 O ALA A 34 7.124 8.652 -1.079 1.00 0.00 O ATOM 495 CB ALA A 34 8.373 10.886 0.201 1.00 0.00 C ATOM 0 H ALA A 34 11.059 9.253 0.576 1.00 0.00 H new ATOM 0 HA ALA A 34 8.921 9.002 1.048 1.00 0.00 H new ATOM 0 HB1 ALA A 34 7.306 10.759 0.386 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.820 11.445 1.023 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.517 11.433 -0.731 1.00 0.00 H new ATOM 501 N VAL A 35 9.150 7.938 -1.740 1.00 0.00 N ATOM 502 CA VAL A 35 8.628 7.065 -2.780 1.00 0.00 C ATOM 503 C VAL A 35 8.248 5.724 -2.176 1.00 0.00 C ATOM 504 O VAL A 35 9.056 5.103 -1.485 1.00 0.00 O ATOM 505 CB VAL A 35 9.662 6.838 -3.908 1.00 0.00 C ATOM 506 CG1 VAL A 35 9.073 5.985 -5.024 1.00 0.00 C ATOM 507 CG2 VAL A 35 10.165 8.164 -4.456 1.00 0.00 C ATOM 0 H VAL A 35 10.167 7.936 -1.662 1.00 0.00 H new ATOM 0 HA VAL A 35 7.752 7.549 -3.212 1.00 0.00 H new ATOM 0 HB VAL A 35 10.510 6.301 -3.482 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.820 5.840 -5.804 1.00 0.00 H new ATOM 0 HG12 VAL A 35 8.775 5.016 -4.623 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.202 6.487 -5.445 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.891 7.979 -5.248 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.327 8.733 -4.858 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.639 8.732 -3.656 1.00 0.00 H new ATOM 517 N CYS A 36 7.033 5.275 -2.434 1.00 0.00 N ATOM 518 CA CYS A 36 6.580 4.000 -1.908 1.00 0.00 C ATOM 519 C CYS A 36 7.216 2.861 -2.686 1.00 0.00 C ATOM 520 O CYS A 36 6.884 2.623 -3.848 1.00 0.00 O ATOM 521 CB CYS A 36 5.055 3.893 -1.972 1.00 0.00 C ATOM 522 SG CYS A 36 4.399 2.300 -1.375 1.00 0.00 S ATOM 0 H CYS A 36 6.346 5.771 -3.001 1.00 0.00 H new ATOM 0 HA CYS A 36 6.883 3.933 -0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.619 4.698 -1.381 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.733 4.044 -3.002 1.00 0.00 H new ATOM 527 N VAL A 37 8.136 2.168 -2.039 1.00 0.00 N ATOM 528 CA VAL A 37 8.826 1.055 -2.656 1.00 0.00 C ATOM 529 C VAL A 37 8.113 -0.247 -2.329 1.00 0.00 C ATOM 530 O VAL A 37 8.280 -0.799 -1.239 1.00 0.00 O ATOM 531 CB VAL A 37 10.290 0.972 -2.185 1.00 0.00 C ATOM 532 CG1 VAL A 37 11.039 -0.105 -2.951 1.00 0.00 C ATOM 533 CG2 VAL A 37 10.979 2.318 -2.338 1.00 0.00 C ATOM 0 H VAL A 37 8.422 2.360 -1.079 1.00 0.00 H new ATOM 0 HA VAL A 37 8.820 1.216 -3.734 1.00 0.00 H new ATOM 0 HB VAL A 37 10.295 0.705 -1.128 1.00 0.00 H new ATOM 0 HG11 VAL A 37 12.071 -0.148 -2.603 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.560 -1.070 -2.784 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.024 0.129 -4.016 1.00 0.00 H new ATOM 0 HG21 VAL A 37 12.012 2.238 -2.000 1.00 0.00 H new ATOM 0 HG22 VAL A 37 10.962 2.618 -3.386 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.457 3.064 -1.738 1.00 0.00 H new ATOM 543 N CYS A 38 7.320 -0.732 -3.270 1.00 0.00 N ATOM 544 CA CYS A 38 6.587 -1.971 -3.078 1.00 0.00 C ATOM 545 C CYS A 38 7.539 -3.156 -3.189 1.00 0.00 C ATOM 546 O CYS A 38 8.356 -3.232 -4.107 1.00 0.00 O ATOM 547 CB CYS A 38 5.444 -2.079 -4.088 1.00 0.00 C ATOM 548 SG CYS A 38 4.590 -3.687 -4.098 1.00 0.00 S ATOM 0 H CYS A 38 7.168 -0.286 -4.175 1.00 0.00 H new ATOM 0 HA CYS A 38 6.147 -1.977 -2.081 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.715 -1.297 -3.877 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.839 -1.886 -5.086 1.00 0.00 H new ATOM 553 N ARG A 39 7.451 -4.061 -2.230 1.00 0.00 N ATOM 554 CA ARG A 39 8.320 -5.231 -2.184 1.00 0.00 C ATOM 555 C ARG A 39 7.809 -6.378 -3.026 1.00 0.00 C ATOM 556 O ARG A 39 8.263 -7.508 -2.885 1.00 0.00 O ATOM 557 CB ARG A 39 8.466 -5.687 -0.753 1.00 0.00 C ATOM 558 CG ARG A 39 9.365 -4.786 0.074 1.00 0.00 C ATOM 559 CD ARG A 39 8.663 -4.271 1.318 1.00 0.00 C ATOM 560 NE ARG A 39 8.534 -5.303 2.342 1.00 0.00 N ATOM 561 CZ ARG A 39 9.540 -5.724 3.114 1.00 0.00 C ATOM 562 NH1 ARG A 39 10.743 -5.169 3.018 1.00 0.00 N ATOM 563 NH2 ARG A 39 9.338 -6.703 3.986 1.00 0.00 N ATOM 0 H ARG A 39 6.780 -4.009 -1.464 1.00 0.00 H new ATOM 0 HA ARG A 39 9.283 -4.934 -2.598 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.480 -5.729 -0.290 1.00 0.00 H new ATOM 0 HB3 ARG A 39 8.868 -6.700 -0.741 1.00 0.00 H new ATOM 0 HG2 ARG A 39 10.261 -5.335 0.364 1.00 0.00 H new ATOM 0 HG3 ARG A 39 9.691 -3.942 -0.534 1.00 0.00 H new ATOM 0 HD2 ARG A 39 9.219 -3.426 1.724 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.673 -3.902 1.049 1.00 0.00 H new ATOM 0 HE ARG A 39 7.618 -5.730 2.477 1.00 0.00 H new ATOM 0 HH11 ARG A 39 10.905 -4.415 2.351 1.00 0.00 H new ATOM 0 HH12 ARG A 39 11.505 -5.497 3.612 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.416 -7.133 4.066 1.00 0.00 H new ATOM 0 HH22 ARG A 39 10.104 -7.026 4.576 1.00 0.00 H new ATOM 577 N ASN A 40 6.879 -6.071 -3.889 1.00 0.00 N ATOM 578 CA ASN A 40 6.281 -7.067 -4.783 1.00 0.00 C ATOM 579 C ASN A 40 7.338 -7.722 -5.674 1.00 0.00 C ATOM 580 O ASN A 40 7.075 -8.817 -6.215 1.00 0.00 O ATOM 581 CB ASN A 40 5.164 -6.464 -5.654 1.00 0.00 C ATOM 582 CG ASN A 40 5.611 -5.369 -6.622 1.00 0.00 C ATOM 583 OD1 ASN A 40 4.793 -4.831 -7.371 1.00 0.00 O ATOM 584 ND2 ASN A 40 6.889 -5.023 -6.628 1.00 0.00 N ATOM 585 OXT ASN A 40 8.429 -7.134 -5.837 1.00 0.00 O ATOM 0 H ASN A 40 6.504 -5.129 -4.004 1.00 0.00 H new ATOM 0 HA ASN A 40 5.838 -7.830 -4.144 1.00 0.00 H new ATOM 0 HB2 ASN A 40 4.700 -7.266 -6.228 1.00 0.00 H new ATOM 0 HB3 ASN A 40 4.395 -6.055 -4.998 1.00 0.00 H new ATOM 0 HD21 ASN A 40 7.217 -4.295 -7.263 1.00 0.00 H new ATOM 0 HD22 ASN A 40 7.545 -5.484 -5.998 1.00 0.00 H new