USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=7 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 Single : A 2 THR OG1 : rot -22:sc= 0.706 USER MOD Single : A 7 SER OG : rot 42:sc= 0.387 USER MOD Single : A 10 ASN : amide:sc= -0.122 K(o=-0.12,f=-2.5!) USER MOD Single : A 12 ASN : amide:sc= 2.09 K(o=2.1,f=-0.46) USER MOD Single : A 13 HIS : no HE2:sc= 0.602 K(o=0.6,f=-5.4!) USER MOD Single : A 19 HIS : no HD1:sc= -0.213 K(o=-0.21,f=-0.94) USER MOD Single : A 25 TYR OH : rot -95:sc= 0.788 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0.957 K(o=0.96,f=-7.8!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 165:sc=-0.00342 (180deg=-0.16) USER MOD Single : A 40 ASN : amide:sc= -0.0269 K(o=-0.027,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 1.998 11.070 4.650 1.00 0.00 N ATOM 14 CA THR A 2 1.717 10.158 3.560 1.00 0.00 C ATOM 15 C THR A 2 2.954 9.330 3.233 1.00 0.00 C ATOM 16 O THR A 2 4.024 9.878 2.955 1.00 0.00 O ATOM 17 CB THR A 2 1.246 10.914 2.306 1.00 0.00 C ATOM 18 OG1 THR A 2 1.646 12.289 2.386 1.00 0.00 O ATOM 19 CG2 THR A 2 -0.264 10.828 2.154 1.00 0.00 C ATOM 0 HA THR A 2 0.913 9.494 3.879 1.00 0.00 H new ATOM 0 HB THR A 2 1.708 10.450 1.434 1.00 0.00 H new ATOM 0 HG1 THR A 2 1.804 12.530 3.323 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.571 11.371 1.260 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.562 9.783 2.065 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.743 11.268 3.028 1.00 0.00 H new ATOM 27 N CYS A 3 2.811 8.012 3.281 1.00 0.00 N ATOM 28 CA CYS A 3 3.920 7.106 3.003 1.00 0.00 C ATOM 29 C CYS A 3 4.144 6.962 1.505 1.00 0.00 C ATOM 30 O CYS A 3 4.325 5.859 0.985 1.00 0.00 O ATOM 31 CB CYS A 3 3.669 5.742 3.648 1.00 0.00 C ATOM 32 SG CYS A 3 5.163 4.713 3.842 1.00 0.00 S ATOM 0 H CYS A 3 1.934 7.544 3.511 1.00 0.00 H new ATOM 0 HA CYS A 3 4.825 7.531 3.437 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.218 5.895 4.629 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.943 5.197 3.045 1.00 0.00 H new ATOM 37 N ASP A 4 4.148 8.102 0.840 1.00 0.00 N ATOM 38 CA ASP A 4 4.358 8.204 -0.591 1.00 0.00 C ATOM 39 C ASP A 4 4.102 9.640 -0.993 1.00 0.00 C ATOM 40 O ASP A 4 3.203 10.277 -0.434 1.00 0.00 O ATOM 41 CB ASP A 4 3.430 7.276 -1.377 1.00 0.00 C ATOM 42 CG ASP A 4 3.772 7.232 -2.852 1.00 0.00 C ATOM 43 OD1 ASP A 4 4.850 6.711 -3.208 1.00 0.00 O ATOM 44 OD2 ASP A 4 2.964 7.713 -3.663 1.00 0.00 O ATOM 0 H ASP A 4 4.002 9.005 1.292 1.00 0.00 H new ATOM 0 HA ASP A 4 5.380 7.902 -0.821 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.491 6.270 -0.963 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.399 7.609 -1.255 1.00 0.00 H new ATOM 49 N LEU A 5 4.893 10.151 -1.923 1.00 0.00 N ATOM 50 CA LEU A 5 4.747 11.529 -2.386 1.00 0.00 C ATOM 51 C LEU A 5 3.291 11.801 -2.757 1.00 0.00 C ATOM 52 O LEU A 5 2.749 11.226 -3.705 1.00 0.00 O ATOM 53 CB LEU A 5 5.689 11.838 -3.562 1.00 0.00 C ATOM 54 CG LEU A 5 5.692 10.833 -4.717 1.00 0.00 C ATOM 55 CD1 LEU A 5 6.034 11.537 -6.019 1.00 0.00 C ATOM 56 CD2 LEU A 5 6.695 9.717 -4.460 1.00 0.00 C ATOM 0 H LEU A 5 5.646 9.633 -2.376 1.00 0.00 H new ATOM 0 HA LEU A 5 5.032 12.195 -1.571 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.425 12.817 -3.962 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.705 11.915 -3.174 1.00 0.00 H new ATOM 0 HG LEU A 5 4.696 10.396 -4.792 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.034 10.814 -6.835 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.293 12.311 -6.220 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.021 11.992 -5.938 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.680 9.015 -5.294 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.694 10.141 -4.361 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.430 9.195 -3.541 1.00 0.00 H new ATOM 68 N ALA A 6 2.656 12.641 -1.953 1.00 0.00 N ATOM 69 CA ALA A 6 1.248 12.972 -2.108 1.00 0.00 C ATOM 70 C ALA A 6 0.971 13.955 -3.242 1.00 0.00 C ATOM 71 O ALA A 6 0.188 14.892 -3.076 1.00 0.00 O ATOM 72 CB ALA A 6 0.721 13.523 -0.793 1.00 0.00 C ATOM 0 H ALA A 6 3.106 13.115 -1.170 1.00 0.00 H new ATOM 0 HA ALA A 6 0.729 12.052 -2.378 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.334 13.774 -0.900 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.838 12.773 -0.011 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.281 14.418 -0.523 1.00 0.00 H new ATOM 78 N SER A 7 1.582 13.736 -4.390 1.00 0.00 N ATOM 79 CA SER A 7 1.362 14.605 -5.531 1.00 0.00 C ATOM 80 C SER A 7 0.123 14.160 -6.304 1.00 0.00 C ATOM 81 O SER A 7 0.160 13.154 -7.015 1.00 0.00 O ATOM 82 CB SER A 7 2.595 14.603 -6.436 1.00 0.00 C ATOM 83 OG SER A 7 2.980 13.277 -6.770 1.00 0.00 O ATOM 0 H SER A 7 2.232 12.968 -4.558 1.00 0.00 H new ATOM 0 HA SER A 7 1.195 15.622 -5.176 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.383 15.164 -7.346 1.00 0.00 H new ATOM 0 HB3 SER A 7 3.420 15.109 -5.934 1.00 0.00 H new ATOM 0 HG SER A 7 2.182 12.746 -6.973 1.00 0.00 H new ATOM 89 N ILE A 8 -0.964 14.919 -6.152 1.00 0.00 N ATOM 90 CA ILE A 8 -2.240 14.639 -6.817 1.00 0.00 C ATOM 91 C ILE A 8 -2.901 13.373 -6.261 1.00 0.00 C ATOM 92 O ILE A 8 -3.926 13.441 -5.582 1.00 0.00 O ATOM 93 CB ILE A 8 -2.069 14.501 -8.348 1.00 0.00 C ATOM 94 CG1 ILE A 8 -1.484 15.788 -8.939 1.00 0.00 C ATOM 95 CG2 ILE A 8 -3.400 14.166 -9.011 1.00 0.00 C ATOM 96 CD1 ILE A 8 -1.157 15.688 -10.414 1.00 0.00 C ATOM 0 H ILE A 8 -0.985 15.750 -5.561 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.887 15.492 -6.613 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.375 13.683 -8.543 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.193 16.602 -8.788 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.578 16.049 -8.392 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.257 14.073 -10.088 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.778 13.224 -8.613 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.118 14.960 -8.807 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.748 16.637 -10.761 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.424 14.897 -10.571 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.064 15.458 -10.973 1.00 0.00 H new ATOM 108 N PHE A 9 -2.299 12.226 -6.536 1.00 0.00 N ATOM 109 CA PHE A 9 -2.809 10.944 -6.063 1.00 0.00 C ATOM 110 C PHE A 9 -2.257 10.619 -4.677 1.00 0.00 C ATOM 111 O PHE A 9 -1.675 9.565 -4.454 1.00 0.00 O ATOM 112 CB PHE A 9 -2.474 9.831 -7.069 1.00 0.00 C ATOM 113 CG PHE A 9 -1.112 9.955 -7.706 1.00 0.00 C ATOM 114 CD1 PHE A 9 0.041 9.967 -6.935 1.00 0.00 C ATOM 115 CD2 PHE A 9 -0.991 10.065 -9.082 1.00 0.00 C ATOM 116 CE1 PHE A 9 1.283 10.087 -7.524 1.00 0.00 C ATOM 117 CE2 PHE A 9 0.249 10.184 -9.676 1.00 0.00 C ATOM 118 CZ PHE A 9 1.389 10.195 -8.896 1.00 0.00 C ATOM 0 H PHE A 9 -1.446 12.155 -7.091 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.894 11.012 -5.980 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.538 8.868 -6.562 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.230 9.828 -7.854 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.034 9.881 -5.861 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.878 10.058 -9.697 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.172 10.096 -6.911 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.328 10.268 -10.750 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.361 10.288 -9.358 1.00 0.00 H new ATOM 128 N ASN A 10 -2.437 11.547 -3.754 1.00 0.00 N ATOM 129 CA ASN A 10 -1.952 11.400 -2.381 1.00 0.00 C ATOM 130 C ASN A 10 -2.384 10.084 -1.728 1.00 0.00 C ATOM 131 O ASN A 10 -1.634 9.498 -0.951 1.00 0.00 O ATOM 132 CB ASN A 10 -2.416 12.587 -1.523 1.00 0.00 C ATOM 133 CG ASN A 10 -3.926 12.698 -1.415 1.00 0.00 C ATOM 134 OD1 ASN A 10 -4.628 12.790 -2.422 1.00 0.00 O ATOM 135 ND2 ASN A 10 -4.434 12.712 -0.194 1.00 0.00 N ATOM 0 H ASN A 10 -2.923 12.427 -3.929 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.864 11.384 -2.437 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.994 12.490 -0.523 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.021 13.510 -1.948 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -5.441 12.801 -0.062 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -3.818 12.633 0.615 1.00 0.00 H new ATOM 142 N VAL A 11 -3.589 9.632 -2.032 1.00 0.00 N ATOM 143 CA VAL A 11 -4.132 8.397 -1.454 1.00 0.00 C ATOM 144 C VAL A 11 -3.483 7.135 -2.038 1.00 0.00 C ATOM 145 O VAL A 11 -3.580 6.050 -1.461 1.00 0.00 O ATOM 146 CB VAL A 11 -5.665 8.322 -1.655 1.00 0.00 C ATOM 147 CG1 VAL A 11 -6.266 7.146 -0.900 1.00 0.00 C ATOM 148 CG2 VAL A 11 -6.324 9.622 -1.223 1.00 0.00 C ATOM 0 H VAL A 11 -4.221 10.101 -2.681 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.900 8.432 -0.390 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.854 8.170 -2.718 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.344 7.122 -1.062 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.824 6.217 -1.261 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.062 7.255 0.165 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.401 9.551 -1.372 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.114 9.803 -0.169 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.929 10.445 -1.818 1.00 0.00 H new ATOM 158 N ASN A 12 -2.846 7.284 -3.188 1.00 0.00 N ATOM 159 CA ASN A 12 -2.204 6.164 -3.898 1.00 0.00 C ATOM 160 C ASN A 12 -1.291 5.312 -3.035 1.00 0.00 C ATOM 161 O ASN A 12 -1.073 4.145 -3.347 1.00 0.00 O ATOM 162 CB ASN A 12 -1.445 6.664 -5.128 1.00 0.00 C ATOM 163 CG ASN A 12 0.037 6.831 -4.863 1.00 0.00 C ATOM 164 OD1 ASN A 12 0.850 6.018 -5.300 1.00 0.00 O ATOM 165 ND2 ASN A 12 0.393 7.865 -4.125 1.00 0.00 N ATOM 0 H ASN A 12 -2.753 8.181 -3.665 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.023 5.513 -4.203 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.588 5.962 -5.950 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.864 7.618 -5.447 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.376 8.014 -3.896 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.315 8.515 -3.783 1.00 0.00 H new ATOM 172 N HIS A 13 -0.760 5.873 -1.971 1.00 0.00 N ATOM 173 CA HIS A 13 0.125 5.117 -1.101 1.00 0.00 C ATOM 174 C HIS A 13 -0.555 3.844 -0.583 1.00 0.00 C ATOM 175 O HIS A 13 0.079 2.795 -0.470 1.00 0.00 O ATOM 176 CB HIS A 13 0.608 5.969 0.067 1.00 0.00 C ATOM 177 CG HIS A 13 -0.467 6.443 0.997 1.00 0.00 C ATOM 178 ND1 HIS A 13 -1.273 7.522 0.724 1.00 0.00 N ATOM 179 CD2 HIS A 13 -0.883 5.959 2.191 1.00 0.00 C ATOM 180 CE1 HIS A 13 -2.137 7.683 1.701 1.00 0.00 C ATOM 181 NE2 HIS A 13 -1.925 6.749 2.608 1.00 0.00 N ATOM 0 H HIS A 13 -0.921 6.839 -1.686 1.00 0.00 H new ATOM 0 HA HIS A 13 0.990 4.824 -1.696 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.335 5.393 0.640 1.00 0.00 H new ATOM 0 HB3 HIS A 13 1.132 6.838 -0.330 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -1.210 8.108 -0.109 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -0.472 5.110 2.717 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -2.894 8.452 1.753 1.00 0.00 H new ATOM 190 N ALA A 14 -1.849 3.942 -0.286 1.00 0.00 N ATOM 191 CA ALA A 14 -2.608 2.800 0.206 1.00 0.00 C ATOM 192 C ALA A 14 -2.768 1.757 -0.891 1.00 0.00 C ATOM 193 O ALA A 14 -2.568 0.566 -0.666 1.00 0.00 O ATOM 194 CB ALA A 14 -3.969 3.249 0.718 1.00 0.00 C ATOM 0 H ALA A 14 -2.391 4.801 -0.378 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.060 2.349 1.033 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.524 2.384 1.082 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.835 3.963 1.531 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.524 3.722 -0.092 1.00 0.00 H new ATOM 200 N LEU A 15 -3.116 2.228 -2.082 1.00 0.00 N ATOM 201 CA LEU A 15 -3.302 1.360 -3.240 1.00 0.00 C ATOM 202 C LEU A 15 -1.994 0.673 -3.612 1.00 0.00 C ATOM 203 O LEU A 15 -1.976 -0.514 -3.946 1.00 0.00 O ATOM 204 CB LEU A 15 -3.824 2.161 -4.439 1.00 0.00 C ATOM 205 CG LEU A 15 -5.285 2.623 -4.360 1.00 0.00 C ATOM 206 CD1 LEU A 15 -5.460 3.746 -3.347 1.00 0.00 C ATOM 207 CD2 LEU A 15 -5.768 3.066 -5.729 1.00 0.00 C ATOM 0 H LEU A 15 -3.277 3.217 -2.273 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.038 0.601 -2.975 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.193 3.041 -4.564 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.705 1.553 -5.336 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.887 1.778 -4.026 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.507 4.049 -3.317 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.155 3.397 -2.361 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.844 4.597 -3.637 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.806 3.392 -5.661 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.151 3.892 -6.083 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.694 2.233 -6.428 1.00 0.00 H new ATOM 219 N CYS A 16 -0.906 1.435 -3.550 1.00 0.00 N ATOM 220 CA CYS A 16 0.421 0.929 -3.876 1.00 0.00 C ATOM 221 C CYS A 16 0.753 -0.301 -3.038 1.00 0.00 C ATOM 222 O CYS A 16 1.061 -1.361 -3.578 1.00 0.00 O ATOM 223 CB CYS A 16 1.473 2.024 -3.647 1.00 0.00 C ATOM 224 SG CYS A 16 3.202 1.458 -3.795 1.00 0.00 S ATOM 0 H CYS A 16 -0.920 2.417 -3.273 1.00 0.00 H new ATOM 0 HA CYS A 16 0.430 0.640 -4.927 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.305 2.827 -4.364 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.327 2.448 -2.654 1.00 0.00 H new ATOM 229 N ALA A 17 0.676 -0.154 -1.721 1.00 0.00 N ATOM 230 CA ALA A 17 0.969 -1.250 -0.807 1.00 0.00 C ATOM 231 C ALA A 17 -0.072 -2.360 -0.903 1.00 0.00 C ATOM 232 O ALA A 17 0.276 -3.532 -0.801 1.00 0.00 O ATOM 233 CB ALA A 17 1.066 -0.734 0.620 1.00 0.00 C ATOM 0 H ALA A 17 0.412 0.717 -1.261 1.00 0.00 H new ATOM 0 HA ALA A 17 1.929 -1.676 -1.098 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.285 -1.563 1.293 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.863 0.007 0.686 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.120 -0.275 0.906 1.00 0.00 H new ATOM 239 N ALA A 18 -1.339 -1.989 -1.094 1.00 0.00 N ATOM 240 CA ALA A 18 -2.427 -2.966 -1.194 1.00 0.00 C ATOM 241 C ALA A 18 -2.118 -4.041 -2.232 1.00 0.00 C ATOM 242 O ALA A 18 -2.287 -5.232 -1.970 1.00 0.00 O ATOM 243 CB ALA A 18 -3.738 -2.270 -1.532 1.00 0.00 C ATOM 0 H ALA A 18 -1.638 -1.018 -1.183 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.524 -3.454 -0.224 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.535 -3.010 -1.602 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.980 -1.550 -0.750 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.639 -1.751 -2.486 1.00 0.00 H new ATOM 249 N HIS A 19 -1.648 -3.609 -3.397 1.00 0.00 N ATOM 250 CA HIS A 19 -1.293 -4.523 -4.478 1.00 0.00 C ATOM 251 C HIS A 19 -0.231 -5.524 -4.016 1.00 0.00 C ATOM 252 O HIS A 19 -0.293 -6.709 -4.337 1.00 0.00 O ATOM 253 CB HIS A 19 -0.799 -3.715 -5.691 1.00 0.00 C ATOM 254 CG HIS A 19 0.038 -4.485 -6.675 1.00 0.00 C ATOM 255 ND1 HIS A 19 1.380 -4.742 -6.481 1.00 0.00 N ATOM 256 CD2 HIS A 19 -0.283 -5.058 -7.858 1.00 0.00 C ATOM 257 CE1 HIS A 19 1.845 -5.442 -7.498 1.00 0.00 C ATOM 258 NE2 HIS A 19 0.857 -5.647 -8.352 1.00 0.00 N ATOM 0 H HIS A 19 -1.503 -2.624 -3.618 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.176 -5.092 -4.769 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -1.665 -3.309 -6.214 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.218 -2.866 -5.330 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.256 -5.054 -8.328 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.861 -5.789 -7.613 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.929 -6.158 -9.232 1.00 0.00 H new ATOM 267 N CYS A 20 0.739 -5.030 -3.270 1.00 0.00 N ATOM 268 CA CYS A 20 1.824 -5.858 -2.765 1.00 0.00 C ATOM 269 C CYS A 20 1.336 -6.772 -1.638 1.00 0.00 C ATOM 270 O CYS A 20 1.539 -7.983 -1.683 1.00 0.00 O ATOM 271 CB CYS A 20 2.941 -4.946 -2.271 1.00 0.00 C ATOM 272 SG CYS A 20 3.048 -3.373 -3.184 1.00 0.00 S ATOM 0 H CYS A 20 0.800 -4.049 -2.997 1.00 0.00 H new ATOM 0 HA CYS A 20 2.196 -6.498 -3.565 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.786 -4.734 -1.213 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.892 -5.471 -2.354 1.00 0.00 H new ATOM 277 N ILE A 21 0.690 -6.176 -0.636 1.00 0.00 N ATOM 278 CA ILE A 21 0.163 -6.910 0.516 1.00 0.00 C ATOM 279 C ILE A 21 -0.739 -8.062 0.080 1.00 0.00 C ATOM 280 O ILE A 21 -0.665 -9.165 0.633 1.00 0.00 O ATOM 281 CB ILE A 21 -0.628 -5.976 1.463 1.00 0.00 C ATOM 282 CG1 ILE A 21 0.271 -4.847 1.971 1.00 0.00 C ATOM 283 CG2 ILE A 21 -1.206 -6.761 2.635 1.00 0.00 C ATOM 284 CD1 ILE A 21 -0.463 -3.804 2.785 1.00 0.00 C ATOM 0 H ILE A 21 0.517 -5.171 -0.599 1.00 0.00 H new ATOM 0 HA ILE A 21 1.023 -7.316 1.049 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.454 -5.539 0.902 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.068 -5.275 2.579 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.746 -4.362 1.119 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.758 -6.085 3.288 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.878 -7.533 2.260 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.396 -7.227 3.196 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.239 -3.036 3.111 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.242 -3.348 2.174 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.915 -4.275 3.657 1.00 0.00 H new ATOM 296 N ALA A 22 -1.584 -7.806 -0.911 1.00 0.00 N ATOM 297 CA ALA A 22 -2.494 -8.819 -1.422 1.00 0.00 C ATOM 298 C ALA A 22 -1.727 -10.010 -1.983 1.00 0.00 C ATOM 299 O ALA A 22 -2.120 -11.158 -1.791 1.00 0.00 O ATOM 300 CB ALA A 22 -3.405 -8.228 -2.487 1.00 0.00 C ATOM 0 H ALA A 22 -1.657 -6.902 -1.377 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.107 -9.170 -0.592 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.079 -9.000 -2.858 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.988 -7.414 -2.056 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.802 -7.846 -3.311 1.00 0.00 H new ATOM 306 N ARG A 23 -0.628 -9.729 -2.676 1.00 0.00 N ATOM 307 CA ARG A 23 0.194 -10.778 -3.273 1.00 0.00 C ATOM 308 C ARG A 23 1.193 -11.381 -2.279 1.00 0.00 C ATOM 309 O ARG A 23 2.268 -11.821 -2.677 1.00 0.00 O ATOM 310 CB ARG A 23 0.941 -10.232 -4.493 1.00 0.00 C ATOM 311 CG ARG A 23 0.028 -9.807 -5.631 1.00 0.00 C ATOM 312 CD ARG A 23 0.808 -9.589 -6.916 1.00 0.00 C ATOM 313 NE ARG A 23 -0.038 -9.100 -8.004 1.00 0.00 N ATOM 314 CZ ARG A 23 0.332 -9.080 -9.286 1.00 0.00 C ATOM 315 NH1 ARG A 23 1.506 -9.572 -9.655 1.00 0.00 N ATOM 316 NH2 ARG A 23 -0.479 -8.582 -10.208 1.00 0.00 N ATOM 0 H ARG A 23 -0.285 -8.782 -2.839 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.482 -11.577 -3.578 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.545 -9.378 -4.186 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.629 -10.995 -4.857 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.735 -10.569 -5.791 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.492 -8.888 -5.359 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.611 -8.874 -6.734 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.277 -10.526 -7.217 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.968 -8.753 -7.769 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.134 -9.970 -8.957 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.781 -9.553 -10.637 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.391 -8.212 -9.939 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.192 -8.569 -11.187 1.00 0.00 H new ATOM 330 N ARG A 24 0.821 -11.422 -1.000 1.00 0.00 N ATOM 331 CA ARG A 24 1.671 -11.994 0.057 1.00 0.00 C ATOM 332 C ARG A 24 2.952 -11.181 0.264 1.00 0.00 C ATOM 333 O ARG A 24 4.048 -11.743 0.301 1.00 0.00 O ATOM 334 CB ARG A 24 2.058 -13.446 -0.258 1.00 0.00 C ATOM 335 CG ARG A 24 0.888 -14.385 -0.491 1.00 0.00 C ATOM 336 CD ARG A 24 1.380 -15.785 -0.821 1.00 0.00 C ATOM 337 NE ARG A 24 0.289 -16.698 -1.150 1.00 0.00 N ATOM 338 CZ ARG A 24 0.461 -17.983 -1.459 1.00 0.00 C ATOM 339 NH1 ARG A 24 1.680 -18.507 -1.508 1.00 0.00 N ATOM 340 NH2 ARG A 24 -0.588 -18.746 -1.734 1.00 0.00 N ATOM 0 H ARG A 24 -0.072 -11.063 -0.663 1.00 0.00 H new ATOM 0 HA ARG A 24 1.078 -11.964 0.971 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.692 -13.453 -1.144 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.657 -13.834 0.566 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.257 -14.416 0.398 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.271 -14.009 -1.307 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.073 -15.735 -1.661 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.937 -16.181 0.028 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.662 -16.330 -1.143 1.00 0.00 H new ATOM 0 HH11 ARG A 24 2.494 -17.925 -1.308 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.803 -19.491 -1.745 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -1.527 -18.350 -1.709 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.455 -19.729 -1.970 1.00 0.00 H new ATOM 354 N TYR A 25 2.824 -9.869 0.404 1.00 0.00 N ATOM 355 CA TYR A 25 3.989 -9.013 0.612 1.00 0.00 C ATOM 356 C TYR A 25 3.706 -7.925 1.626 1.00 0.00 C ATOM 357 O TYR A 25 2.560 -7.653 1.979 1.00 0.00 O ATOM 358 CB TYR A 25 4.463 -8.373 -0.698 1.00 0.00 C ATOM 359 CG TYR A 25 5.101 -9.344 -1.661 1.00 0.00 C ATOM 360 CD1 TYR A 25 6.403 -9.786 -1.468 1.00 0.00 C ATOM 361 CD2 TYR A 25 4.405 -9.815 -2.763 1.00 0.00 C ATOM 362 CE1 TYR A 25 6.990 -10.673 -2.345 1.00 0.00 C ATOM 363 CE2 TYR A 25 4.984 -10.703 -3.646 1.00 0.00 C ATOM 364 CZ TYR A 25 6.275 -11.130 -3.432 1.00 0.00 C ATOM 365 OH TYR A 25 6.857 -12.012 -4.313 1.00 0.00 O ATOM 0 H TYR A 25 1.932 -9.374 0.378 1.00 0.00 H new ATOM 0 HA TYR A 25 4.780 -9.657 0.995 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.612 -7.899 -1.187 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.178 -7.584 -0.467 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.965 -9.429 -0.617 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.392 -9.481 -2.933 1.00 0.00 H new ATOM 0 HE1 TYR A 25 8.004 -11.008 -2.182 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.428 -11.061 -4.500 1.00 0.00 H new ATOM 0 HH TYR A 25 7.232 -11.517 -5.071 1.00 0.00 H new ATOM 375 N ARG A 26 4.779 -7.310 2.077 1.00 0.00 N ATOM 376 CA ARG A 26 4.735 -6.230 3.042 1.00 0.00 C ATOM 377 C ARG A 26 4.178 -4.985 2.373 1.00 0.00 C ATOM 378 O ARG A 26 3.386 -4.241 2.951 1.00 0.00 O ATOM 379 CB ARG A 26 6.151 -5.984 3.554 1.00 0.00 C ATOM 380 CG ARG A 26 6.295 -4.809 4.496 1.00 0.00 C ATOM 381 CD ARG A 26 7.759 -4.563 4.800 1.00 0.00 C ATOM 382 NE ARG A 26 7.961 -3.403 5.663 1.00 0.00 N ATOM 383 CZ ARG A 26 9.157 -2.931 6.016 1.00 0.00 C ATOM 384 NH1 ARG A 26 10.267 -3.504 5.562 1.00 0.00 N ATOM 385 NH2 ARG A 26 9.242 -1.879 6.820 1.00 0.00 N ATOM 0 H ARG A 26 5.724 -7.551 1.778 1.00 0.00 H new ATOM 0 HA ARG A 26 4.090 -6.487 3.882 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.499 -6.883 4.063 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.808 -5.827 2.699 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.853 -3.918 4.049 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.751 -5.005 5.420 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.181 -5.447 5.279 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.302 -4.416 3.866 1.00 0.00 H new ATOM 0 HE ARG A 26 7.134 -2.923 6.019 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.207 -4.310 4.940 1.00 0.00 H new ATOM 0 HH12 ARG A 26 11.179 -3.138 5.836 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.393 -1.433 7.167 1.00 0.00 H new ATOM 0 HH22 ARG A 26 10.156 -1.517 7.091 1.00 0.00 H new ATOM 399 N GLY A 27 4.596 -4.788 1.136 1.00 0.00 N ATOM 400 CA GLY A 27 4.146 -3.662 0.361 1.00 0.00 C ATOM 401 C GLY A 27 5.240 -2.652 0.130 1.00 0.00 C ATOM 402 O GLY A 27 6.417 -3.003 0.129 1.00 0.00 O ATOM 0 H GLY A 27 5.251 -5.401 0.650 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.770 -4.013 -0.600 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.313 -3.181 0.873 1.00 0.00 H new ATOM 406 N GLY A 28 4.860 -1.404 -0.080 1.00 0.00 N ATOM 407 CA GLY A 28 5.841 -0.379 -0.326 1.00 0.00 C ATOM 408 C GLY A 28 6.041 0.549 0.839 1.00 0.00 C ATOM 409 O GLY A 28 5.101 1.190 1.316 1.00 0.00 O ATOM 0 H GLY A 28 3.891 -1.085 -0.084 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.793 -0.849 -0.574 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.537 0.203 -1.196 1.00 0.00 H new ATOM 413 N TYR A 29 7.279 0.630 1.275 1.00 0.00 N ATOM 414 CA TYR A 29 7.662 1.488 2.372 1.00 0.00 C ATOM 415 C TYR A 29 8.221 2.787 1.815 1.00 0.00 C ATOM 416 O TYR A 29 9.014 2.774 0.871 1.00 0.00 O ATOM 417 CB TYR A 29 8.699 0.781 3.254 1.00 0.00 C ATOM 418 CG TYR A 29 9.966 0.396 2.519 1.00 0.00 C ATOM 419 CD1 TYR A 29 9.987 -0.685 1.646 1.00 0.00 C ATOM 420 CD2 TYR A 29 11.137 1.121 2.693 1.00 0.00 C ATOM 421 CE1 TYR A 29 11.143 -1.033 0.971 1.00 0.00 C ATOM 422 CE2 TYR A 29 12.295 0.780 2.020 1.00 0.00 C ATOM 423 CZ TYR A 29 12.293 -0.298 1.162 1.00 0.00 C ATOM 424 OH TYR A 29 13.448 -0.641 0.490 1.00 0.00 O ATOM 0 H TYR A 29 8.052 0.099 0.875 1.00 0.00 H new ATOM 0 HA TYR A 29 6.791 1.712 2.988 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.958 1.433 4.088 1.00 0.00 H new ATOM 0 HB3 TYR A 29 8.249 -0.117 3.679 1.00 0.00 H new ATOM 0 HD1 TYR A 29 9.087 -1.262 1.492 1.00 0.00 H new ATOM 0 HD2 TYR A 29 11.143 1.966 3.366 1.00 0.00 H new ATOM 0 HE1 TYR A 29 11.144 -1.877 0.297 1.00 0.00 H new ATOM 0 HE2 TYR A 29 13.197 1.356 2.166 1.00 0.00 H new ATOM 0 HH TYR A 29 14.166 -0.021 0.736 1.00 0.00 H new ATOM 434 N CYS A 30 7.802 3.900 2.378 1.00 0.00 N ATOM 435 CA CYS A 30 8.267 5.194 1.918 1.00 0.00 C ATOM 436 C CYS A 30 9.672 5.475 2.427 1.00 0.00 C ATOM 437 O CYS A 30 9.903 5.550 3.635 1.00 0.00 O ATOM 438 CB CYS A 30 7.305 6.289 2.372 1.00 0.00 C ATOM 439 SG CYS A 30 6.666 6.062 4.065 1.00 0.00 S ATOM 0 H CYS A 30 7.141 3.937 3.154 1.00 0.00 H new ATOM 0 HA CYS A 30 8.298 5.183 0.828 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.813 7.252 2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.464 6.329 1.680 1.00 0.00 H new ATOM 444 N ASN A 31 10.605 5.633 1.499 1.00 0.00 N ATOM 445 CA ASN A 31 11.991 5.916 1.847 1.00 0.00 C ATOM 446 C ASN A 31 12.147 7.400 2.195 1.00 0.00 C ATOM 447 O ASN A 31 11.162 8.069 2.522 1.00 0.00 O ATOM 448 CB ASN A 31 12.919 5.510 0.689 1.00 0.00 C ATOM 449 CG ASN A 31 12.748 6.369 -0.555 1.00 0.00 C ATOM 450 OD1 ASN A 31 11.690 6.950 -0.785 1.00 0.00 O ATOM 451 ND2 ASN A 31 13.779 6.427 -1.381 1.00 0.00 N ATOM 0 H ASN A 31 10.427 5.570 0.497 1.00 0.00 H new ATOM 0 HA ASN A 31 12.273 5.331 2.723 1.00 0.00 H new ATOM 0 HB2 ASN A 31 13.954 5.572 1.024 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.730 4.468 0.430 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.712 6.968 -2.243 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.641 5.931 -1.156 1.00 0.00 H new ATOM 458 N SER A 32 13.367 7.919 2.124 1.00 0.00 N ATOM 459 CA SER A 32 13.608 9.323 2.439 1.00 0.00 C ATOM 460 C SER A 32 12.829 10.231 1.488 1.00 0.00 C ATOM 461 O SER A 32 12.272 11.245 1.905 1.00 0.00 O ATOM 462 CB SER A 32 15.105 9.644 2.378 1.00 0.00 C ATOM 463 OG SER A 32 15.370 10.964 2.830 1.00 0.00 O ATOM 0 H SER A 32 14.199 7.394 1.854 1.00 0.00 H new ATOM 0 HA SER A 32 13.258 9.507 3.455 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.657 8.930 2.990 1.00 0.00 H new ATOM 0 HB3 SER A 32 15.462 9.530 1.354 1.00 0.00 H new ATOM 0 HG SER A 32 16.333 11.139 2.781 1.00 0.00 H new ATOM 469 N LYS A 33 12.781 9.859 0.213 1.00 0.00 N ATOM 470 CA LYS A 33 12.059 10.646 -0.783 1.00 0.00 C ATOM 471 C LYS A 33 10.573 10.282 -0.814 1.00 0.00 C ATOM 472 O LYS A 33 9.857 10.655 -1.743 1.00 0.00 O ATOM 473 CB LYS A 33 12.673 10.446 -2.169 1.00 0.00 C ATOM 474 CG LYS A 33 14.116 10.909 -2.279 1.00 0.00 C ATOM 475 CD LYS A 33 14.266 12.365 -1.872 1.00 0.00 C ATOM 476 CE LYS A 33 15.625 12.920 -2.267 1.00 0.00 C ATOM 477 NZ LYS A 33 15.747 13.091 -3.740 1.00 0.00 N ATOM 0 H LYS A 33 13.231 9.021 -0.155 1.00 0.00 H new ATOM 0 HA LYS A 33 12.146 11.695 -0.500 1.00 0.00 H new ATOM 0 HB2 LYS A 33 12.621 9.389 -2.429 1.00 0.00 H new ATOM 0 HB3 LYS A 33 12.073 10.985 -2.902 1.00 0.00 H new ATOM 0 HG2 LYS A 33 14.748 10.286 -1.646 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.464 10.779 -3.304 1.00 0.00 H new ATOM 0 HD2 LYS A 33 13.480 12.957 -2.341 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.134 12.457 -0.794 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.782 13.880 -1.776 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.408 12.249 -1.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 16.566 13.696 -3.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 15.878 12.161 -4.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 14.883 13.535 -4.111 1.00 0.00 H new ATOM 491 N ALA A 34 10.127 9.560 0.213 1.00 0.00 N ATOM 492 CA ALA A 34 8.735 9.133 0.342 1.00 0.00 C ATOM 493 C ALA A 34 8.256 8.349 -0.877 1.00 0.00 C ATOM 494 O ALA A 34 7.123 8.504 -1.316 1.00 0.00 O ATOM 495 CB ALA A 34 7.822 10.325 0.603 1.00 0.00 C ATOM 0 H ALA A 34 10.723 9.254 0.982 1.00 0.00 H new ATOM 0 HA ALA A 34 8.688 8.461 1.199 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.792 9.981 0.695 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.124 10.819 1.527 1.00 0.00 H new ATOM 0 HB3 ALA A 34 7.897 11.029 -0.226 1.00 0.00 H new ATOM 501 N VAL A 35 9.113 7.501 -1.414 1.00 0.00 N ATOM 502 CA VAL A 35 8.754 6.690 -2.565 1.00 0.00 C ATOM 503 C VAL A 35 8.232 5.337 -2.096 1.00 0.00 C ATOM 504 O VAL A 35 8.874 4.674 -1.283 1.00 0.00 O ATOM 505 CB VAL A 35 9.959 6.483 -3.511 1.00 0.00 C ATOM 506 CG1 VAL A 35 9.582 5.609 -4.698 1.00 0.00 C ATOM 507 CG2 VAL A 35 10.498 7.824 -3.985 1.00 0.00 C ATOM 0 H VAL A 35 10.063 7.355 -1.073 1.00 0.00 H new ATOM 0 HA VAL A 35 7.977 7.216 -3.119 1.00 0.00 H new ATOM 0 HB VAL A 35 10.742 5.970 -2.953 1.00 0.00 H new ATOM 0 HG11 VAL A 35 10.449 5.481 -5.346 1.00 0.00 H new ATOM 0 HG12 VAL A 35 9.249 4.635 -4.341 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.777 6.084 -5.259 1.00 0.00 H new ATOM 0 HG21 VAL A 35 11.346 7.661 -4.650 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.716 8.362 -4.520 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.819 8.412 -3.125 1.00 0.00 H new ATOM 517 N CYS A 36 7.066 4.943 -2.592 1.00 0.00 N ATOM 518 CA CYS A 36 6.459 3.672 -2.213 1.00 0.00 C ATOM 519 C CYS A 36 7.198 2.503 -2.863 1.00 0.00 C ATOM 520 O CYS A 36 6.760 1.967 -3.882 1.00 0.00 O ATOM 521 CB CYS A 36 4.975 3.640 -2.606 1.00 0.00 C ATOM 522 SG CYS A 36 4.090 2.126 -2.093 1.00 0.00 S ATOM 0 H CYS A 36 6.520 5.487 -3.260 1.00 0.00 H new ATOM 0 HA CYS A 36 6.536 3.574 -1.130 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.477 4.504 -2.166 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.896 3.743 -3.688 1.00 0.00 H new ATOM 527 N VAL A 37 8.320 2.114 -2.272 1.00 0.00 N ATOM 528 CA VAL A 37 9.117 1.007 -2.785 1.00 0.00 C ATOM 529 C VAL A 37 8.412 -0.313 -2.472 1.00 0.00 C ATOM 530 O VAL A 37 8.685 -0.952 -1.456 1.00 0.00 O ATOM 531 CB VAL A 37 10.536 0.999 -2.176 1.00 0.00 C ATOM 532 CG1 VAL A 37 11.434 0.024 -2.916 1.00 0.00 C ATOM 533 CG2 VAL A 37 11.139 2.396 -2.189 1.00 0.00 C ATOM 0 H VAL A 37 8.700 2.551 -1.433 1.00 0.00 H new ATOM 0 HA VAL A 37 9.218 1.131 -3.863 1.00 0.00 H new ATOM 0 HB VAL A 37 10.456 0.672 -1.139 1.00 0.00 H new ATOM 0 HG11 VAL A 37 12.429 0.035 -2.470 1.00 0.00 H new ATOM 0 HG12 VAL A 37 11.016 -0.980 -2.846 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.503 0.316 -3.964 1.00 0.00 H new ATOM 0 HG21 VAL A 37 12.138 2.365 -1.755 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.200 2.756 -3.216 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.511 3.069 -1.605 1.00 0.00 H new ATOM 543 N CYS A 38 7.469 -0.680 -3.327 1.00 0.00 N ATOM 544 CA CYS A 38 6.668 -1.886 -3.145 1.00 0.00 C ATOM 545 C CYS A 38 7.473 -3.169 -3.240 1.00 0.00 C ATOM 546 O CYS A 38 8.190 -3.406 -4.212 1.00 0.00 O ATOM 547 CB CYS A 38 5.532 -1.922 -4.169 1.00 0.00 C ATOM 548 SG CYS A 38 4.709 -3.545 -4.335 1.00 0.00 S ATOM 0 H CYS A 38 7.236 -0.151 -4.168 1.00 0.00 H new ATOM 0 HA CYS A 38 6.270 -1.836 -2.132 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.786 -1.178 -3.891 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.928 -1.629 -5.141 1.00 0.00 H new ATOM 553 N ARG A 39 7.294 -4.016 -2.237 1.00 0.00 N ATOM 554 CA ARG A 39 7.932 -5.317 -2.206 1.00 0.00 C ATOM 555 C ARG A 39 7.088 -6.252 -3.035 1.00 0.00 C ATOM 556 O ARG A 39 5.861 -6.263 -2.914 1.00 0.00 O ATOM 557 CB ARG A 39 8.045 -5.869 -0.784 1.00 0.00 C ATOM 558 CG ARG A 39 9.288 -5.438 -0.006 1.00 0.00 C ATOM 559 CD ARG A 39 9.462 -3.927 0.045 1.00 0.00 C ATOM 560 NE ARG A 39 10.042 -3.397 -1.189 1.00 0.00 N ATOM 561 CZ ARG A 39 11.294 -3.630 -1.590 1.00 0.00 C ATOM 562 NH1 ARG A 39 12.155 -4.239 -0.784 1.00 0.00 N ATOM 563 NH2 ARG A 39 11.700 -3.220 -2.784 1.00 0.00 N ATOM 0 H ARG A 39 6.705 -3.819 -1.428 1.00 0.00 H new ATOM 0 HA ARG A 39 8.945 -5.226 -2.598 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.162 -5.562 -0.223 1.00 0.00 H new ATOM 0 HB3 ARG A 39 8.028 -6.958 -0.834 1.00 0.00 H new ATOM 0 HG2 ARG A 39 9.226 -5.826 1.011 1.00 0.00 H new ATOM 0 HG3 ARG A 39 10.170 -5.885 -0.465 1.00 0.00 H new ATOM 0 HD2 ARG A 39 8.494 -3.457 0.221 1.00 0.00 H new ATOM 0 HD3 ARG A 39 10.102 -3.665 0.888 1.00 0.00 H new ATOM 0 HE ARG A 39 9.452 -2.812 -1.781 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.862 -4.532 0.148 1.00 0.00 H new ATOM 0 HH12 ARG A 39 13.110 -4.414 -1.097 1.00 0.00 H new ATOM 0 HH21 ARG A 39 11.055 -2.725 -3.400 1.00 0.00 H new ATOM 0 HH22 ARG A 39 12.657 -3.400 -3.087 1.00 0.00 H new ATOM 577 N ASN A 40 7.732 -7.014 -3.872 1.00 0.00 N ATOM 578 CA ASN A 40 7.035 -7.941 -4.738 1.00 0.00 C ATOM 579 C ASN A 40 8.022 -8.950 -5.307 1.00 0.00 C ATOM 580 O ASN A 40 7.593 -9.891 -6.003 1.00 0.00 O ATOM 581 CB ASN A 40 6.331 -7.197 -5.880 1.00 0.00 C ATOM 582 CG ASN A 40 7.298 -6.497 -6.818 1.00 0.00 C ATOM 583 OD1 ASN A 40 8.086 -5.646 -6.403 1.00 0.00 O ATOM 584 ND2 ASN A 40 7.237 -6.842 -8.091 1.00 0.00 N ATOM 585 OXT ASN A 40 9.234 -8.794 -5.047 1.00 0.00 O ATOM 0 H ASN A 40 8.746 -7.016 -3.979 1.00 0.00 H new ATOM 0 HA ASN A 40 6.278 -8.462 -4.152 1.00 0.00 H new ATOM 0 HB2 ASN A 40 5.729 -7.904 -6.450 1.00 0.00 H new ATOM 0 HB3 ASN A 40 5.646 -6.462 -5.459 1.00 0.00 H new ATOM 0 HD21 ASN A 40 7.856 -6.399 -8.770 1.00 0.00 H new ATOM 0 HD22 ASN A 40 6.570 -7.551 -8.396 1.00 0.00 H new