USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 311 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 10 TYR OH : rot -106:sc= -0.304 USER MOD Set 1.2: A 19 SER OG : rot -115:sc= 1.52 USER MOD Single : A 2 THR OG1 : rot -29:sc= 0.0984 USER MOD Single : A 5 HIS : no HD1:sc= -0.0706 X(o=-0.071,f=-0.13) USER MOD Single : A 9 THR OG1 : rot 30:sc= 0.733 USER MOD Single : A 16 THR OG1 : rot 32:sc= 0.0738 USER MOD Single : A 17 ASN : amide:sc=-0.00323 X(o=-0.0032,f=-0.0045) USER MOD Single : A 23 HIS : no HD1:sc= -9.85! C(o=-9.8!,f=-9.3!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -1.23 K(o=-1.2,f=-0.47) USER MOD Single : A 27 LYS NZ :NH3+ -173:sc=-0.000497 (180deg=-0.073) USER MOD Single : A 29 HIS : no HD1:sc= -0.0158 X(o=-0.016,f=-0.016) USER MOD Single : A 32 SER OG : rot 180:sc= -0.118 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -4.14! K(o=-4.1!,f=-0.024) USER MOD Single : A 37 ASN : amide:sc= -0.132 K(o=-0.13,f=-1.7) USER MOD Single : A 39 LYS NZ :NH3+ 171:sc= -0.0033 (180deg=-0.11) USER MOD Single : A 43 THR OG1 : rot 30:sc= 0.0995 USER MOD Single : A 44 GLN : amide:sc= -0.77 K(o=-0.77,f=-4.4!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -8.716 -3.780 11.265 1.00 0.00 N ATOM 26 CA THR A 2 -7.972 -2.676 10.655 1.00 0.00 C ATOM 27 C THR A 2 -8.593 -2.262 9.324 1.00 0.00 C ATOM 28 O THR A 2 -9.390 -3.002 8.740 1.00 0.00 O ATOM 29 CB THR A 2 -6.509 -3.071 10.432 1.00 0.00 C ATOM 30 OG1 THR A 2 -6.428 -4.247 9.646 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.740 -3.321 11.711 1.00 0.00 C ATOM 0 HA THR A 2 -8.018 -1.831 11.341 1.00 0.00 H new ATOM 0 HB THR A 2 -6.058 -2.217 9.927 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.229 -4.793 9.790 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.713 -3.596 11.470 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.741 -2.416 12.319 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.212 -4.132 12.267 1.00 0.00 H new ATOM 39 N CYS A 3 -8.221 -1.077 8.848 1.00 0.00 N ATOM 40 CA CYS A 3 -8.738 -0.560 7.584 1.00 0.00 C ATOM 41 C CYS A 3 -7.659 -0.549 6.506 1.00 0.00 C ATOM 42 O CYS A 3 -6.553 -0.037 6.717 1.00 0.00 O ATOM 43 CB CYS A 3 -9.295 0.853 7.771 1.00 0.00 C ATOM 44 SG CYS A 3 -10.731 0.949 8.885 1.00 0.00 S ATOM 0 H CYS A 3 -7.563 -0.456 9.319 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.540 -1.223 7.261 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.504 1.494 8.160 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.578 1.251 6.797 1.00 0.00 H new ATOM 49 N GLU A 4 -7.992 -1.113 5.348 1.00 0.00 N ATOM 50 CA GLU A 4 -7.066 -1.171 4.219 1.00 0.00 C ATOM 51 C GLU A 4 -7.540 -0.273 3.076 1.00 0.00 C ATOM 52 O GLU A 4 -8.722 -0.267 2.727 1.00 0.00 O ATOM 53 CB GLU A 4 -6.914 -2.611 3.725 1.00 0.00 C ATOM 54 CG GLU A 4 -6.332 -3.553 4.768 1.00 0.00 C ATOM 55 CD GLU A 4 -6.144 -4.973 4.264 1.00 0.00 C ATOM 56 OE1 GLU A 4 -6.481 -5.248 3.093 1.00 0.00 O ATOM 57 OE2 GLU A 4 -5.654 -5.813 5.046 1.00 0.00 O ATOM 0 H GLU A 4 -8.901 -1.539 5.166 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.096 -0.810 4.561 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.890 -2.985 3.414 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.274 -2.618 2.843 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.370 -3.164 5.101 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.988 -3.569 5.638 1.00 0.00 H new ATOM 64 N HIS A 5 -6.612 0.486 2.496 1.00 0.00 N ATOM 65 CA HIS A 5 -6.939 1.389 1.393 1.00 0.00 C ATOM 66 C HIS A 5 -5.846 1.394 0.321 1.00 0.00 C ATOM 67 O HIS A 5 -4.654 1.409 0.632 1.00 0.00 O ATOM 68 CB HIS A 5 -7.155 2.812 1.918 1.00 0.00 C ATOM 69 CG HIS A 5 -8.316 2.936 2.849 1.00 0.00 C ATOM 70 ND1 HIS A 5 -9.606 2.623 2.483 1.00 0.00 N ATOM 71 CD2 HIS A 5 -8.378 3.341 4.137 1.00 0.00 C ATOM 72 CE1 HIS A 5 -10.415 2.831 3.506 1.00 0.00 C ATOM 73 NE2 HIS A 5 -9.694 3.268 4.523 1.00 0.00 N ATOM 0 H HIS A 5 -5.630 0.494 2.770 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.859 1.026 0.935 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.252 3.142 2.431 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.305 3.483 1.072 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.548 3.662 4.748 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.483 2.671 3.510 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.056 3.512 5.445 1.00 0.00 H new ATOM 82 N LEU A 6 -6.269 1.393 -0.942 1.00 0.00 N ATOM 83 CA LEU A 6 -5.345 1.415 -2.076 1.00 0.00 C ATOM 84 C LEU A 6 -5.048 2.859 -2.486 1.00 0.00 C ATOM 85 O LEU A 6 -5.961 3.634 -2.775 1.00 0.00 O ATOM 86 CB LEU A 6 -5.945 0.608 -3.238 1.00 0.00 C ATOM 87 CG LEU A 6 -5.150 0.567 -4.547 1.00 0.00 C ATOM 88 CD1 LEU A 6 -5.817 -0.397 -5.510 1.00 0.00 C ATOM 89 CD2 LEU A 6 -5.058 1.943 -5.186 1.00 0.00 C ATOM 0 H LEU A 6 -7.254 1.377 -1.208 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.399 0.954 -1.792 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.089 -0.418 -2.898 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.933 1.013 -3.456 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.138 0.233 -4.321 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.253 -0.428 -6.442 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.843 -1.393 -5.068 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.835 -0.063 -5.712 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.487 1.877 -6.112 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.061 2.311 -5.403 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.560 2.629 -4.501 1.00 0.00 H new ATOM 101 N ALA A 7 -3.767 3.218 -2.489 1.00 0.00 N ATOM 102 CA ALA A 7 -3.347 4.574 -2.842 1.00 0.00 C ATOM 103 C ALA A 7 -3.223 4.770 -4.353 1.00 0.00 C ATOM 104 O ALA A 7 -2.466 4.069 -5.028 1.00 0.00 O ATOM 105 CB ALA A 7 -2.037 4.911 -2.143 1.00 0.00 C ATOM 0 H ALA A 7 -3.000 2.589 -2.251 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.123 5.259 -2.500 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.731 5.922 -2.411 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.174 4.847 -1.063 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.267 4.205 -2.453 1.00 0.00 H new ATOM 111 N ASP A 8 -3.976 5.740 -4.863 1.00 0.00 N ATOM 112 CA ASP A 8 -3.983 6.073 -6.290 1.00 0.00 C ATOM 113 C ASP A 8 -2.683 6.746 -6.743 1.00 0.00 C ATOM 114 O ASP A 8 -2.473 6.953 -7.939 1.00 0.00 O ATOM 115 CB ASP A 8 -5.152 7.010 -6.589 1.00 0.00 C ATOM 116 CG ASP A 8 -5.123 8.248 -5.718 1.00 0.00 C ATOM 117 OD1 ASP A 8 -4.104 8.976 -5.745 1.00 0.00 O ATOM 118 OD2 ASP A 8 -6.114 8.483 -4.999 1.00 0.00 O ATOM 0 H ASP A 8 -4.600 6.319 -4.301 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.083 5.136 -6.838 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.122 7.304 -7.638 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.091 6.479 -6.434 1.00 0.00 H new ATOM 123 N THR A 9 -1.819 7.101 -5.795 1.00 0.00 N ATOM 124 CA THR A 9 -0.569 7.770 -6.132 1.00 0.00 C ATOM 125 C THR A 9 0.600 6.792 -5.989 1.00 0.00 C ATOM 126 O THR A 9 1.571 7.041 -5.267 1.00 0.00 O ATOM 127 CB THR A 9 -0.368 9.007 -5.237 1.00 0.00 C ATOM 128 OG1 THR A 9 -1.499 9.870 -5.265 1.00 0.00 O ATOM 129 CG2 THR A 9 0.814 9.855 -5.643 1.00 0.00 C ATOM 0 H THR A 9 -1.961 6.938 -4.798 1.00 0.00 H new ATOM 0 HA THR A 9 -0.611 8.107 -7.168 1.00 0.00 H new ATOM 0 HB THR A 9 -0.205 8.590 -4.243 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.310 9.342 -5.419 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.897 10.709 -4.971 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.725 9.259 -5.587 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.674 10.209 -6.664 1.00 0.00 H new ATOM 137 N TYR A 10 0.487 5.677 -6.714 1.00 0.00 N ATOM 138 CA TYR A 10 1.502 4.633 -6.728 1.00 0.00 C ATOM 139 C TYR A 10 2.231 4.638 -8.082 1.00 0.00 C ATOM 140 O TYR A 10 1.868 5.382 -8.992 1.00 0.00 O ATOM 141 CB TYR A 10 0.844 3.263 -6.453 1.00 0.00 C ATOM 142 CG TYR A 10 1.797 2.089 -6.537 1.00 0.00 C ATOM 143 CD1 TYR A 10 2.886 1.983 -5.680 1.00 0.00 C ATOM 144 CD2 TYR A 10 1.619 1.101 -7.494 1.00 0.00 C ATOM 145 CE1 TYR A 10 3.769 0.924 -5.779 1.00 0.00 C ATOM 146 CE2 TYR A 10 2.501 0.045 -7.602 1.00 0.00 C ATOM 147 CZ TYR A 10 3.573 -0.039 -6.744 1.00 0.00 C ATOM 148 OH TYR A 10 4.464 -1.081 -6.864 1.00 0.00 O ATOM 0 H TYR A 10 -0.317 5.476 -7.309 1.00 0.00 H new ATOM 0 HA TYR A 10 2.236 4.822 -5.945 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.394 3.281 -5.460 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.034 3.111 -7.167 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.045 2.739 -4.925 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.776 1.159 -8.166 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.608 0.852 -5.103 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.350 -0.712 -8.357 1.00 0.00 H new ATOM 0 HH TYR A 10 5.019 -0.946 -7.660 1.00 0.00 H new ATOM 158 N ARG A 11 3.272 3.827 -8.197 1.00 0.00 N ATOM 159 CA ARG A 11 4.073 3.746 -9.409 1.00 0.00 C ATOM 160 C ARG A 11 3.827 2.445 -10.181 1.00 0.00 C ATOM 161 O ARG A 11 4.383 1.397 -9.851 1.00 0.00 O ATOM 162 CB ARG A 11 5.549 3.879 -9.036 1.00 0.00 C ATOM 163 CG ARG A 11 5.934 3.045 -7.825 1.00 0.00 C ATOM 164 CD ARG A 11 7.387 3.261 -7.441 1.00 0.00 C ATOM 165 NE ARG A 11 7.648 4.650 -7.031 1.00 0.00 N ATOM 166 CZ ARG A 11 8.835 5.111 -6.653 1.00 0.00 C ATOM 167 NH1 ARG A 11 9.888 4.323 -6.646 1.00 0.00 N ATOM 168 NH2 ARG A 11 8.964 6.369 -6.286 1.00 0.00 N ATOM 0 H ARG A 11 3.586 3.206 -7.451 1.00 0.00 H new ATOM 0 HA ARG A 11 3.779 4.561 -10.071 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.161 3.579 -9.886 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.774 4.926 -8.835 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.292 3.305 -6.984 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.766 1.990 -8.040 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.651 2.587 -6.626 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.027 3.006 -8.286 1.00 0.00 H new ATOM 0 HE ARG A 11 6.864 5.303 -7.038 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.797 3.348 -6.933 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.795 4.687 -6.354 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.153 6.988 -6.292 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.875 6.725 -5.995 1.00 0.00 H new ATOM 182 N GLY A 12 2.993 2.538 -11.222 1.00 0.00 N ATOM 183 CA GLY A 12 2.676 1.385 -12.064 1.00 0.00 C ATOM 184 C GLY A 12 2.327 0.125 -11.287 1.00 0.00 C ATOM 185 O GLY A 12 1.568 0.171 -10.322 1.00 0.00 O ATOM 0 H GLY A 12 2.526 3.401 -11.500 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.839 1.642 -12.713 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.528 1.176 -12.711 1.00 0.00 H new ATOM 189 N VAL A 13 2.880 -1.002 -11.729 1.00 0.00 N ATOM 190 CA VAL A 13 2.638 -2.302 -11.096 1.00 0.00 C ATOM 191 C VAL A 13 3.680 -2.608 -10.012 1.00 0.00 C ATOM 192 O VAL A 13 4.793 -2.080 -10.037 1.00 0.00 O ATOM 193 CB VAL A 13 2.656 -3.427 -12.159 1.00 0.00 C ATOM 194 CG1 VAL A 13 2.493 -4.800 -11.523 1.00 0.00 C ATOM 195 CG2 VAL A 13 1.570 -3.192 -13.201 1.00 0.00 C ATOM 0 H VAL A 13 3.507 -1.043 -12.533 1.00 0.00 H new ATOM 0 HA VAL A 13 1.657 -2.257 -10.624 1.00 0.00 H new ATOM 0 HB VAL A 13 3.628 -3.402 -12.651 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.510 -5.565 -12.299 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.309 -4.976 -10.822 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.543 -4.844 -10.991 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.596 -3.992 -13.941 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.595 -3.180 -12.714 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.740 -2.235 -13.695 1.00 0.00 H new ATOM 205 N CYS A 14 3.322 -3.480 -9.066 1.00 0.00 N ATOM 206 CA CYS A 14 4.255 -3.858 -7.999 1.00 0.00 C ATOM 207 C CYS A 14 4.973 -5.166 -8.306 1.00 0.00 C ATOM 208 O CYS A 14 4.380 -6.114 -8.817 1.00 0.00 O ATOM 209 CB CYS A 14 3.571 -3.989 -6.638 1.00 0.00 C ATOM 210 SG CYS A 14 4.670 -4.741 -5.386 1.00 0.00 S ATOM 0 H CYS A 14 2.409 -3.932 -9.015 1.00 0.00 H new ATOM 0 HA CYS A 14 4.980 -3.045 -7.953 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.253 -3.004 -6.296 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.672 -4.596 -6.742 1.00 0.00 H new ATOM 215 N PHE A 15 6.255 -5.200 -7.961 1.00 0.00 N ATOM 216 CA PHE A 15 7.089 -6.379 -8.165 1.00 0.00 C ATOM 217 C PHE A 15 7.619 -6.916 -6.826 1.00 0.00 C ATOM 218 O PHE A 15 7.713 -8.129 -6.630 1.00 0.00 O ATOM 219 CB PHE A 15 8.257 -6.053 -9.106 1.00 0.00 C ATOM 220 CG PHE A 15 7.829 -5.544 -10.459 1.00 0.00 C ATOM 221 CD1 PHE A 15 7.109 -4.365 -10.579 1.00 0.00 C ATOM 222 CD2 PHE A 15 8.157 -6.241 -11.611 1.00 0.00 C ATOM 223 CE1 PHE A 15 6.722 -3.893 -11.818 1.00 0.00 C ATOM 224 CE2 PHE A 15 7.773 -5.773 -12.854 1.00 0.00 C ATOM 225 CZ PHE A 15 7.054 -4.598 -12.957 1.00 0.00 C ATOM 0 H PHE A 15 6.745 -4.414 -7.533 1.00 0.00 H new ATOM 0 HA PHE A 15 6.474 -7.153 -8.624 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.894 -5.306 -8.633 1.00 0.00 H new ATOM 0 HB3 PHE A 15 8.863 -6.949 -9.241 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.847 -3.808 -9.691 1.00 0.00 H new ATOM 0 HD2 PHE A 15 8.719 -7.160 -11.537 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.160 -2.974 -11.895 1.00 0.00 H new ATOM 0 HE2 PHE A 15 8.035 -6.326 -13.744 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.752 -4.232 -13.927 1.00 0.00 H new ATOM 235 N THR A 16 7.962 -6.005 -5.906 1.00 0.00 N ATOM 236 CA THR A 16 8.480 -6.386 -4.586 1.00 0.00 C ATOM 237 C THR A 16 7.683 -5.711 -3.469 1.00 0.00 C ATOM 238 O THR A 16 7.425 -4.507 -3.527 1.00 0.00 O ATOM 239 CB THR A 16 9.958 -6.002 -4.462 1.00 0.00 C ATOM 240 OG1 THR A 16 10.126 -4.598 -4.561 1.00 0.00 O ATOM 241 CG2 THR A 16 10.829 -6.630 -5.523 1.00 0.00 C ATOM 0 H THR A 16 7.890 -4.998 -6.052 1.00 0.00 H new ATOM 0 HA THR A 16 8.377 -7.467 -4.486 1.00 0.00 H new ATOM 0 HB THR A 16 10.266 -6.373 -3.484 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.341 -4.147 -4.186 1.00 0.00 H new ATOM 0 HG21 THR A 16 11.863 -6.317 -5.377 1.00 0.00 H new ATOM 0 HG22 THR A 16 10.765 -7.716 -5.451 1.00 0.00 H new ATOM 0 HG23 THR A 16 10.489 -6.311 -6.508 1.00 0.00 H new ATOM 249 N ASN A 17 7.307 -6.485 -2.448 1.00 0.00 N ATOM 250 CA ASN A 17 6.544 -5.964 -1.307 1.00 0.00 C ATOM 251 C ASN A 17 7.041 -4.582 -0.851 1.00 0.00 C ATOM 252 O ASN A 17 6.237 -3.686 -0.579 1.00 0.00 O ATOM 253 CB ASN A 17 6.606 -6.962 -0.145 1.00 0.00 C ATOM 254 CG ASN A 17 5.862 -8.248 -0.449 1.00 0.00 C ATOM 255 OD1 ASN A 17 4.660 -8.233 -0.700 1.00 0.00 O ATOM 256 ND2 ASN A 17 6.570 -9.369 -0.430 1.00 0.00 N ATOM 0 H ASN A 17 7.519 -7.481 -2.387 1.00 0.00 H new ATOM 0 HA ASN A 17 5.511 -5.839 -1.631 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.648 -7.192 0.078 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.183 -6.503 0.748 1.00 0.00 H new ATOM 0 HD21 ASN A 17 6.118 -10.261 -0.629 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.567 -9.339 -0.217 1.00 0.00 H new ATOM 263 N ALA A 18 8.364 -4.418 -0.780 1.00 0.00 N ATOM 264 CA ALA A 18 8.974 -3.151 -0.365 1.00 0.00 C ATOM 265 C ALA A 18 8.409 -1.945 -1.135 1.00 0.00 C ATOM 266 O ALA A 18 8.397 -0.827 -0.616 1.00 0.00 O ATOM 267 CB ALA A 18 10.487 -3.230 -0.530 1.00 0.00 C ATOM 0 H ALA A 18 9.037 -5.150 -1.006 1.00 0.00 H new ATOM 0 HA ALA A 18 8.727 -2.995 0.685 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.937 -2.286 -0.221 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.879 -4.038 0.088 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.729 -3.422 -1.575 1.00 0.00 H new ATOM 273 N SER A 19 7.940 -2.177 -2.364 1.00 0.00 N ATOM 274 CA SER A 19 7.375 -1.112 -3.194 1.00 0.00 C ATOM 275 C SER A 19 6.194 -0.429 -2.499 1.00 0.00 C ATOM 276 O SER A 19 6.141 0.800 -2.414 1.00 0.00 O ATOM 277 CB SER A 19 6.930 -1.679 -4.545 1.00 0.00 C ATOM 278 OG SER A 19 6.443 -0.654 -5.392 1.00 0.00 O ATOM 0 H SER A 19 7.941 -3.096 -2.806 1.00 0.00 H new ATOM 0 HA SER A 19 8.151 -0.363 -3.353 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.768 -2.184 -5.025 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.153 -2.428 -4.391 1.00 0.00 H new ATOM 0 HG SER A 19 5.490 -0.800 -5.567 1.00 0.00 H new ATOM 284 N CYS A 20 5.250 -1.234 -2.003 1.00 0.00 N ATOM 285 CA CYS A 20 4.068 -0.712 -1.315 1.00 0.00 C ATOM 286 C CYS A 20 4.418 -0.118 0.047 1.00 0.00 C ATOM 287 O CYS A 20 3.924 0.953 0.399 1.00 0.00 O ATOM 288 CB CYS A 20 3.022 -1.810 -1.145 1.00 0.00 C ATOM 289 SG CYS A 20 2.337 -2.444 -2.711 1.00 0.00 S ATOM 0 H CYS A 20 5.283 -2.252 -2.066 1.00 0.00 H new ATOM 0 HA CYS A 20 3.660 0.086 -1.935 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.468 -2.639 -0.596 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.205 -1.426 -0.534 1.00 0.00 H new ATOM 294 N ASP A 21 5.266 -0.813 0.809 1.00 0.00 N ATOM 295 CA ASP A 21 5.681 -0.338 2.133 1.00 0.00 C ATOM 296 C ASP A 21 6.197 1.101 2.039 1.00 0.00 C ATOM 297 O ASP A 21 5.545 2.036 2.518 1.00 0.00 O ATOM 298 CB ASP A 21 6.755 -1.271 2.715 1.00 0.00 C ATOM 299 CG ASP A 21 7.236 -0.841 4.088 1.00 0.00 C ATOM 300 OD1 ASP A 21 7.856 0.237 4.196 1.00 0.00 O ATOM 301 OD2 ASP A 21 6.982 -1.580 5.058 1.00 0.00 O ATOM 0 H ASP A 21 5.678 -1.704 0.534 1.00 0.00 H new ATOM 0 HA ASP A 21 4.821 -0.348 2.802 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.354 -2.283 2.777 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.605 -1.307 2.033 1.00 0.00 H new ATOM 306 N ASP A 22 7.354 1.264 1.387 1.00 0.00 N ATOM 307 CA ASP A 22 7.967 2.581 1.178 1.00 0.00 C ATOM 308 C ASP A 22 6.904 3.562 0.681 1.00 0.00 C ATOM 309 O ASP A 22 6.737 4.671 1.204 1.00 0.00 O ATOM 310 CB ASP A 22 9.085 2.447 0.131 1.00 0.00 C ATOM 311 CG ASP A 22 9.972 3.670 0.016 1.00 0.00 C ATOM 312 OD1 ASP A 22 9.923 4.532 0.912 1.00 0.00 O ATOM 313 OD2 ASP A 22 10.748 3.742 -0.958 1.00 0.00 O ATOM 0 H ASP A 22 7.889 0.491 0.991 1.00 0.00 H new ATOM 0 HA ASP A 22 8.385 2.953 2.114 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.703 1.585 0.383 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.636 2.244 -0.841 1.00 0.00 H new ATOM 318 N HIS A 23 6.171 3.102 -0.327 1.00 0.00 N ATOM 319 CA HIS A 23 5.082 3.853 -0.937 1.00 0.00 C ATOM 320 C HIS A 23 4.073 4.296 0.115 1.00 0.00 C ATOM 321 O HIS A 23 3.932 5.489 0.379 1.00 0.00 O ATOM 322 CB HIS A 23 4.437 2.964 -2.008 1.00 0.00 C ATOM 323 CG HIS A 23 3.126 3.436 -2.537 1.00 0.00 C ATOM 324 ND1 HIS A 23 2.878 4.726 -2.921 1.00 0.00 N ATOM 325 CD2 HIS A 23 1.984 2.757 -2.754 1.00 0.00 C ATOM 326 CE1 HIS A 23 1.626 4.825 -3.339 1.00 0.00 C ATOM 327 NE2 HIS A 23 1.063 3.639 -3.247 1.00 0.00 N ATOM 0 H HIS A 23 6.319 2.185 -0.748 1.00 0.00 H new ATOM 0 HA HIS A 23 5.461 4.763 -1.402 1.00 0.00 H new ATOM 0 HB2 HIS A 23 5.132 2.870 -2.842 1.00 0.00 H new ATOM 0 HB3 HIS A 23 4.302 1.966 -1.592 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.824 1.705 -2.571 1.00 0.00 H new ATOM 0 HE1 HIS A 23 1.148 5.726 -3.695 1.00 0.00 H new ATOM 0 HE2 HIS A 23 0.101 3.415 -3.501 1.00 0.00 H new ATOM 336 N CYS A 24 3.389 3.337 0.724 1.00 0.00 N ATOM 337 CA CYS A 24 2.411 3.639 1.767 1.00 0.00 C ATOM 338 C CYS A 24 3.022 4.497 2.871 1.00 0.00 C ATOM 339 O CYS A 24 2.454 5.518 3.252 1.00 0.00 O ATOM 340 CB CYS A 24 1.850 2.354 2.376 1.00 0.00 C ATOM 341 SG CYS A 24 0.696 1.450 1.294 1.00 0.00 S ATOM 0 H CYS A 24 3.491 2.344 0.516 1.00 0.00 H new ATOM 0 HA CYS A 24 1.602 4.198 1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.680 1.695 2.633 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.339 2.600 3.307 1.00 0.00 H new ATOM 346 N LYS A 25 4.175 4.070 3.381 1.00 0.00 N ATOM 347 CA LYS A 25 4.868 4.789 4.450 1.00 0.00 C ATOM 348 C LYS A 25 5.043 6.275 4.115 1.00 0.00 C ATOM 349 O LYS A 25 4.830 7.141 4.968 1.00 0.00 O ATOM 350 CB LYS A 25 6.230 4.132 4.709 1.00 0.00 C ATOM 351 CG LYS A 25 6.988 4.721 5.887 1.00 0.00 C ATOM 352 CD LYS A 25 8.287 3.967 6.151 1.00 0.00 C ATOM 353 CE LYS A 25 8.991 4.499 7.390 1.00 0.00 C ATOM 354 NZ LYS A 25 10.237 3.738 7.707 1.00 0.00 N ATOM 0 H LYS A 25 4.652 3.224 3.069 1.00 0.00 H new ATOM 0 HA LYS A 25 4.258 4.732 5.351 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.080 3.066 4.883 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.843 4.226 3.813 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.209 5.770 5.691 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.360 4.689 6.777 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.075 2.905 6.278 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.946 4.059 5.288 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.238 5.550 7.241 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.311 4.449 8.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.681 4.138 8.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.000 2.739 7.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.899 3.807 6.907 1.00 0.00 H new ATOM 368 N ASN A 26 5.441 6.558 2.877 1.00 0.00 N ATOM 369 CA ASN A 26 5.662 7.935 2.425 1.00 0.00 C ATOM 370 C ASN A 26 4.398 8.594 1.858 1.00 0.00 C ATOM 371 O ASN A 26 4.171 9.784 2.075 1.00 0.00 O ATOM 372 CB ASN A 26 6.786 7.953 1.390 1.00 0.00 C ATOM 373 CG ASN A 26 8.137 7.782 2.010 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.539 8.537 2.890 1.00 0.00 O ATOM 375 ND2 ASN A 26 8.853 6.810 1.533 1.00 0.00 N ATOM 0 H ASN A 26 5.619 5.851 2.164 1.00 0.00 H new ATOM 0 HA ASN A 26 5.945 8.523 3.298 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.620 7.158 0.664 1.00 0.00 H new ATOM 0 HB3 ASN A 26 6.757 8.895 0.843 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.795 6.647 1.890 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.474 6.209 0.801 1.00 0.00 H new ATOM 382 N LYS A 27 3.585 7.833 1.129 1.00 0.00 N ATOM 383 CA LYS A 27 2.358 8.375 0.536 1.00 0.00 C ATOM 384 C LYS A 27 1.251 8.562 1.572 1.00 0.00 C ATOM 385 O LYS A 27 0.680 9.646 1.682 1.00 0.00 O ATOM 386 CB LYS A 27 1.873 7.482 -0.607 1.00 0.00 C ATOM 387 CG LYS A 27 2.766 7.537 -1.833 1.00 0.00 C ATOM 388 CD LYS A 27 2.777 8.936 -2.443 1.00 0.00 C ATOM 389 CE LYS A 27 3.697 9.031 -3.652 1.00 0.00 C ATOM 390 NZ LYS A 27 5.133 8.859 -3.279 1.00 0.00 N ATOM 0 H LYS A 27 3.749 6.845 0.934 1.00 0.00 H new ATOM 0 HA LYS A 27 2.601 9.360 0.139 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.815 6.452 -0.255 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.863 7.780 -0.888 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.781 7.248 -1.561 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.417 6.817 -2.573 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.764 9.210 -2.738 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.095 9.656 -1.689 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.418 8.269 -4.380 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.562 9.999 -4.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.732 9.048 -4.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.376 9.524 -2.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.292 7.885 -2.952 1.00 0.00 H new ATOM 404 N ALA A 28 0.955 7.516 2.338 1.00 0.00 N ATOM 405 CA ALA A 28 -0.079 7.595 3.365 1.00 0.00 C ATOM 406 C ALA A 28 0.442 7.067 4.700 1.00 0.00 C ATOM 407 O ALA A 28 0.205 5.917 5.045 1.00 0.00 O ATOM 408 CB ALA A 28 -1.334 6.846 2.929 1.00 0.00 C ATOM 0 H ALA A 28 1.414 6.608 2.268 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.346 8.643 3.501 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.091 6.919 3.710 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.719 7.286 2.009 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.090 5.798 2.756 1.00 0.00 H new ATOM 414 N HIS A 29 1.175 7.938 5.403 1.00 0.00 N ATOM 415 CA HIS A 29 1.803 7.669 6.707 1.00 0.00 C ATOM 416 C HIS A 29 1.040 6.642 7.548 1.00 0.00 C ATOM 417 O HIS A 29 0.348 6.976 8.514 1.00 0.00 O ATOM 418 CB HIS A 29 1.945 8.985 7.483 1.00 0.00 C ATOM 419 CG HIS A 29 2.697 8.861 8.773 1.00 0.00 C ATOM 420 ND1 HIS A 29 4.016 8.469 8.839 1.00 0.00 N ATOM 421 CD2 HIS A 29 2.310 9.087 10.051 1.00 0.00 C ATOM 422 CE1 HIS A 29 4.410 8.461 10.102 1.00 0.00 C ATOM 423 NE2 HIS A 29 3.393 8.834 10.858 1.00 0.00 N ATOM 0 H HIS A 29 1.355 8.885 5.069 1.00 0.00 H new ATOM 0 HA HIS A 29 2.782 7.234 6.508 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.450 9.714 6.850 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.951 9.379 7.692 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.331 9.407 10.376 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.395 8.195 10.455 1.00 0.00 H new ATOM 0 HE2 HIS A 29 3.409 8.920 11.874 1.00 0.00 H new ATOM 432 N LEU A 30 1.195 5.395 7.161 1.00 0.00 N ATOM 433 CA LEU A 30 0.560 4.268 7.843 1.00 0.00 C ATOM 434 C LEU A 30 1.599 3.283 8.378 1.00 0.00 C ATOM 435 O LEU A 30 2.807 3.501 8.256 1.00 0.00 O ATOM 436 CB LEU A 30 -0.421 3.549 6.906 1.00 0.00 C ATOM 437 CG LEU A 30 -1.873 4.043 6.938 1.00 0.00 C ATOM 438 CD1 LEU A 30 -1.975 5.529 6.643 1.00 0.00 C ATOM 439 CD2 LEU A 30 -2.707 3.255 5.943 1.00 0.00 C ATOM 0 H LEU A 30 1.766 5.124 6.361 1.00 0.00 H new ATOM 0 HA LEU A 30 0.005 4.668 8.692 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.050 3.641 5.885 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.415 2.487 7.153 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.255 3.883 7.946 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.020 5.836 6.676 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.409 6.088 7.389 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.569 5.732 5.652 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.737 3.610 5.970 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.302 3.392 4.940 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.681 2.197 6.204 1.00 0.00 H new ATOM 451 N ILE A 31 1.111 2.204 8.983 1.00 0.00 N ATOM 452 CA ILE A 31 1.969 1.176 9.557 1.00 0.00 C ATOM 453 C ILE A 31 2.606 0.279 8.494 1.00 0.00 C ATOM 454 O ILE A 31 3.798 -0.017 8.572 1.00 0.00 O ATOM 455 CB ILE A 31 1.201 0.315 10.579 1.00 0.00 C ATOM 456 CG1 ILE A 31 -0.032 -0.315 9.942 1.00 0.00 C ATOM 457 CG2 ILE A 31 0.814 1.149 11.790 1.00 0.00 C ATOM 458 CD1 ILE A 31 -0.814 -1.207 10.883 1.00 0.00 C ATOM 0 H ILE A 31 0.113 2.019 9.088 1.00 0.00 H new ATOM 0 HA ILE A 31 2.774 1.703 10.068 1.00 0.00 H new ATOM 0 HB ILE A 31 1.857 -0.490 10.909 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.687 0.477 9.578 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.276 -0.898 9.074 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.272 0.527 12.502 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.714 1.543 12.263 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.178 1.976 11.474 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.677 -1.620 10.360 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.176 -2.020 11.228 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.153 -0.624 11.739 1.00 0.00 H new ATOM 470 N SER A 32 1.818 -0.160 7.510 1.00 0.00 N ATOM 471 CA SER A 32 2.344 -1.032 6.453 1.00 0.00 C ATOM 472 C SER A 32 1.518 -0.977 5.157 1.00 0.00 C ATOM 473 O SER A 32 0.343 -0.589 5.156 1.00 0.00 O ATOM 474 CB SER A 32 2.407 -2.473 6.958 1.00 0.00 C ATOM 475 OG SER A 32 2.910 -3.339 5.956 1.00 0.00 O ATOM 0 H SER A 32 0.828 0.069 7.421 1.00 0.00 H new ATOM 0 HA SER A 32 3.342 -0.666 6.210 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.043 -2.525 7.842 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.412 -2.800 7.261 1.00 0.00 H new ATOM 0 HG SER A 32 2.943 -4.255 6.302 1.00 0.00 H new ATOM 481 N GLY A 33 2.154 -1.394 4.058 1.00 0.00 N ATOM 482 CA GLY A 33 1.506 -1.421 2.749 1.00 0.00 C ATOM 483 C GLY A 33 1.946 -2.622 1.921 1.00 0.00 C ATOM 484 O GLY A 33 3.133 -2.782 1.635 1.00 0.00 O ATOM 0 H GLY A 33 3.121 -1.718 4.052 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.424 -1.447 2.880 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.739 -0.503 2.209 1.00 0.00 H new ATOM 488 N THR A 34 0.995 -3.474 1.545 1.00 0.00 N ATOM 489 CA THR A 34 1.308 -4.679 0.765 1.00 0.00 C ATOM 490 C THR A 34 0.818 -4.572 -0.681 1.00 0.00 C ATOM 491 O THR A 34 -0.074 -3.777 -0.997 1.00 0.00 O ATOM 492 CB THR A 34 0.691 -5.910 1.444 1.00 0.00 C ATOM 493 OG1 THR A 34 1.182 -6.044 2.766 1.00 0.00 O ATOM 494 CG2 THR A 34 0.973 -7.215 0.729 1.00 0.00 C ATOM 0 H THR A 34 0.006 -3.358 1.764 1.00 0.00 H new ATOM 0 HA THR A 34 2.393 -4.781 0.732 1.00 0.00 H new ATOM 0 HB THR A 34 -0.384 -5.732 1.422 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.779 -6.832 3.187 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.503 -8.036 1.271 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.569 -7.170 -0.283 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.050 -7.380 0.683 1.00 0.00 H new ATOM 502 N CYS A 35 1.409 -5.382 -1.558 1.00 0.00 N ATOM 503 CA CYS A 35 1.037 -5.391 -2.974 1.00 0.00 C ATOM 504 C CYS A 35 -0.115 -6.362 -3.236 1.00 0.00 C ATOM 505 O CYS A 35 -0.164 -7.450 -2.660 1.00 0.00 O ATOM 506 CB CYS A 35 2.244 -5.766 -3.839 1.00 0.00 C ATOM 507 SG CYS A 35 3.656 -4.632 -3.637 1.00 0.00 S ATOM 0 H CYS A 35 2.148 -6.041 -1.314 1.00 0.00 H new ATOM 0 HA CYS A 35 0.705 -4.387 -3.239 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.561 -6.778 -3.588 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.942 -5.777 -4.886 1.00 0.00 H new ATOM 512 N HIS A 36 -1.031 -5.963 -4.116 1.00 0.00 N ATOM 513 CA HIS A 36 -2.181 -6.799 -4.467 1.00 0.00 C ATOM 514 C HIS A 36 -2.396 -6.835 -5.980 1.00 0.00 C ATOM 515 O HIS A 36 -2.739 -5.818 -6.593 1.00 0.00 O ATOM 516 CB HIS A 36 -3.444 -6.299 -3.761 1.00 0.00 C ATOM 517 CG HIS A 36 -3.436 -6.532 -2.280 1.00 0.00 C ATOM 518 ND1 HIS A 36 -3.463 -7.788 -1.716 1.00 0.00 N ATOM 519 CD2 HIS A 36 -3.401 -5.663 -1.246 1.00 0.00 C ATOM 520 CE1 HIS A 36 -3.449 -7.681 -0.399 1.00 0.00 C ATOM 521 NE2 HIS A 36 -3.414 -6.400 -0.084 1.00 0.00 N ATOM 0 H HIS A 36 -1.001 -5.066 -4.600 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.971 -7.815 -4.131 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.559 -5.232 -3.952 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.313 -6.795 -4.194 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.369 -4.586 -1.318 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.464 -8.503 0.301 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -3.399 -6.020 0.862 1.00 0.00 H new ATOM 530 N ASN A 37 -2.181 -8.014 -6.574 1.00 0.00 N ATOM 531 CA ASN A 37 -2.340 -8.211 -8.016 1.00 0.00 C ATOM 532 C ASN A 37 -1.392 -7.307 -8.808 1.00 0.00 C ATOM 533 O ASN A 37 -0.382 -7.765 -9.341 1.00 0.00 O ATOM 534 CB ASN A 37 -3.797 -7.963 -8.427 1.00 0.00 C ATOM 535 CG ASN A 37 -4.763 -8.913 -7.747 1.00 0.00 C ATOM 536 OD1 ASN A 37 -4.855 -8.953 -6.523 1.00 0.00 O ATOM 537 ND2 ASN A 37 -5.491 -9.684 -8.539 1.00 0.00 N ATOM 0 H ASN A 37 -1.893 -8.853 -6.071 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.082 -9.244 -8.249 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.070 -6.936 -8.183 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.889 -8.069 -9.508 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.159 -10.342 -8.137 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -5.384 -9.620 -9.551 1.00 0.00 H new ATOM 544 N TRP A 38 -1.722 -6.021 -8.869 1.00 0.00 N ATOM 545 CA TRP A 38 -0.900 -5.046 -9.584 1.00 0.00 C ATOM 546 C TRP A 38 -0.910 -3.669 -8.889 1.00 0.00 C ATOM 547 O TRP A 38 -0.456 -2.686 -9.474 1.00 0.00 O ATOM 548 CB TRP A 38 -1.400 -4.861 -11.028 1.00 0.00 C ATOM 549 CG TRP A 38 -1.797 -6.120 -11.736 1.00 0.00 C ATOM 550 CD1 TRP A 38 -2.874 -6.882 -11.448 1.00 0.00 C ATOM 551 CD2 TRP A 38 -1.139 -6.754 -12.841 1.00 0.00 C ATOM 552 NE1 TRP A 38 -2.946 -7.956 -12.303 1.00 0.00 N ATOM 553 CE2 TRP A 38 -1.886 -7.901 -13.166 1.00 0.00 C ATOM 554 CE3 TRP A 38 0.006 -6.463 -13.585 1.00 0.00 C ATOM 555 CZ2 TRP A 38 -1.526 -8.755 -14.202 1.00 0.00 C ATOM 556 CZ3 TRP A 38 0.365 -7.314 -14.615 1.00 0.00 C ATOM 557 CH2 TRP A 38 -0.400 -8.448 -14.916 1.00 0.00 C ATOM 0 H TRP A 38 -2.555 -5.627 -8.431 1.00 0.00 H new ATOM 0 HA TRP A 38 0.116 -5.440 -9.586 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -2.256 -4.186 -11.015 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.617 -4.371 -11.606 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -3.580 -6.676 -10.657 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -3.670 -8.675 -12.295 1.00 0.00 H new ATOM 0 HE3 TRP A 38 0.600 -5.590 -13.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -2.114 -9.630 -14.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 1.250 -7.100 -15.197 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -0.095 -9.092 -15.727 1.00 0.00 H new ATOM 568 N LYS A 39 -1.449 -3.582 -7.662 1.00 0.00 N ATOM 569 CA LYS A 39 -1.521 -2.294 -6.956 1.00 0.00 C ATOM 570 C LYS A 39 -1.017 -2.376 -5.511 1.00 0.00 C ATOM 571 O LYS A 39 -0.543 -3.422 -5.057 1.00 0.00 O ATOM 572 CB LYS A 39 -2.961 -1.768 -6.985 1.00 0.00 C ATOM 573 CG LYS A 39 -3.457 -1.432 -8.383 1.00 0.00 C ATOM 574 CD LYS A 39 -4.899 -0.950 -8.357 1.00 0.00 C ATOM 575 CE LYS A 39 -5.392 -0.543 -9.741 1.00 0.00 C ATOM 576 NZ LYS A 39 -5.355 -1.680 -10.704 1.00 0.00 N ATOM 0 H LYS A 39 -1.835 -4.373 -7.146 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.860 -1.603 -7.479 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.621 -2.515 -6.544 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.026 -0.877 -6.361 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.822 -0.662 -8.821 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.377 -2.312 -9.021 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.538 -1.740 -7.963 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.985 -0.102 -7.678 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.411 -0.165 -9.666 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.776 0.273 -10.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.837 -1.406 -11.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.366 -1.926 -10.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.836 -2.503 -10.288 1.00 0.00 H new ATOM 590 N CYS A 40 -1.118 -1.251 -4.794 1.00 0.00 N ATOM 591 CA CYS A 40 -0.673 -1.169 -3.412 1.00 0.00 C ATOM 592 C CYS A 40 -1.789 -0.767 -2.465 1.00 0.00 C ATOM 593 O CYS A 40 -2.424 0.274 -2.643 1.00 0.00 O ATOM 594 CB CYS A 40 0.467 -0.166 -3.290 1.00 0.00 C ATOM 595 SG CYS A 40 2.067 -0.800 -3.867 1.00 0.00 S ATOM 0 H CYS A 40 -1.508 -0.382 -5.158 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.336 -2.166 -3.129 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.214 0.728 -3.860 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.562 0.137 -2.247 1.00 0.00 H new ATOM 600 N PHE A 41 -1.988 -1.577 -1.435 1.00 0.00 N ATOM 601 CA PHE A 41 -2.992 -1.297 -0.423 1.00 0.00 C ATOM 602 C PHE A 41 -2.293 -0.975 0.893 1.00 0.00 C ATOM 603 O PHE A 41 -1.331 -1.645 1.278 1.00 0.00 O ATOM 604 CB PHE A 41 -3.953 -2.477 -0.248 1.00 0.00 C ATOM 605 CG PHE A 41 -4.790 -2.793 -1.464 1.00 0.00 C ATOM 606 CD1 PHE A 41 -4.221 -2.908 -2.727 1.00 0.00 C ATOM 607 CD2 PHE A 41 -6.154 -2.990 -1.334 1.00 0.00 C ATOM 608 CE1 PHE A 41 -4.999 -3.213 -3.828 1.00 0.00 C ATOM 609 CE2 PHE A 41 -6.935 -3.294 -2.431 1.00 0.00 C ATOM 610 CZ PHE A 41 -6.357 -3.406 -3.680 1.00 0.00 C ATOM 0 H PHE A 41 -1.463 -2.438 -1.279 1.00 0.00 H new ATOM 0 HA PHE A 41 -3.586 -0.441 -0.743 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.376 -3.362 0.019 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -4.618 -2.266 0.589 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.159 -2.757 -2.849 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.614 -2.905 -0.360 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.544 -3.300 -4.804 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.998 -3.444 -2.312 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.967 -3.644 -4.539 1.00 0.00 H new ATOM 620 N CYS A 42 -2.758 0.064 1.565 1.00 0.00 N ATOM 621 CA CYS A 42 -2.157 0.491 2.813 1.00 0.00 C ATOM 622 C CYS A 42 -3.066 0.126 3.985 1.00 0.00 C ATOM 623 O CYS A 42 -4.293 0.197 3.872 1.00 0.00 O ATOM 624 CB CYS A 42 -1.939 2.002 2.769 1.00 0.00 C ATOM 625 SG CYS A 42 -0.985 2.592 1.324 1.00 0.00 S ATOM 0 H CYS A 42 -3.553 0.628 1.264 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.200 -0.012 2.948 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.910 2.496 2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.422 2.308 3.679 1.00 0.00 H new ATOM 630 N THR A 43 -2.464 -0.278 5.101 1.00 0.00 N ATOM 631 CA THR A 43 -3.224 -0.674 6.279 1.00 0.00 C ATOM 632 C THR A 43 -3.117 0.367 7.389 1.00 0.00 C ATOM 633 O THR A 43 -2.019 0.781 7.766 1.00 0.00 O ATOM 634 CB THR A 43 -2.733 -2.033 6.790 1.00 0.00 C ATOM 635 OG1 THR A 43 -1.330 -2.029 7.003 1.00 0.00 O ATOM 636 CG2 THR A 43 -3.050 -3.181 5.859 1.00 0.00 C ATOM 0 H THR A 43 -1.452 -0.339 5.212 1.00 0.00 H new ATOM 0 HA THR A 43 -4.272 -0.752 5.989 1.00 0.00 H new ATOM 0 HB THR A 43 -3.270 -2.185 7.726 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.038 -1.124 7.240 1.00 0.00 H new ATOM 0 HG21 THR A 43 -2.673 -4.110 6.286 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.129 -3.254 5.726 1.00 0.00 H new ATOM 0 HG23 THR A 43 -2.577 -3.007 4.893 1.00 0.00 H new ATOM 644 N GLN A 44 -4.273 0.788 7.906 1.00 0.00 N ATOM 645 CA GLN A 44 -4.320 1.778 8.977 1.00 0.00 C ATOM 646 C GLN A 44 -5.150 1.270 10.153 1.00 0.00 C ATOM 647 O GLN A 44 -6.146 0.559 9.970 1.00 0.00 O ATOM 648 CB GLN A 44 -4.895 3.107 8.465 1.00 0.00 C ATOM 649 CG GLN A 44 -4.915 4.212 9.517 1.00 0.00 C ATOM 650 CD GLN A 44 -5.404 5.543 8.973 1.00 0.00 C ATOM 651 OE1 GLN A 44 -4.837 6.084 8.027 1.00 0.00 O ATOM 652 NE2 GLN A 44 -6.449 6.090 9.578 1.00 0.00 N ATOM 0 H GLN A 44 -5.188 0.457 7.599 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.299 1.946 9.319 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.307 3.442 7.610 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.911 2.939 8.107 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.556 3.907 10.344 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.911 4.338 9.922 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.894 5.610 10.361 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.808 6.990 9.261 1.00 0.00 H new ATOM 661 N ASN A 45 -4.737 1.649 11.358 1.00 0.00 N ATOM 662 CA ASN A 45 -5.435 1.251 12.572 1.00 0.00 C ATOM 663 C ASN A 45 -6.802 1.938 12.653 1.00 0.00 C ATOM 664 O ASN A 45 -6.902 3.154 12.479 1.00 0.00 O ATOM 665 CB ASN A 45 -4.592 1.609 13.801 1.00 0.00 C ATOM 666 CG ASN A 45 -3.225 0.950 13.787 1.00 0.00 C ATOM 667 OD1 ASN A 45 -3.113 -0.270 13.745 1.00 0.00 O ATOM 668 ND2 ASN A 45 -2.175 1.758 13.822 1.00 0.00 N ATOM 0 H ASN A 45 -3.917 2.235 11.519 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.590 0.172 12.549 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.469 2.691 13.849 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.126 1.309 14.703 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.232 1.369 13.814 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -2.310 2.768 13.856 1.00 0.00 H new ATOM 675 N CYS A 46 -7.849 1.155 12.911 1.00 0.00 N ATOM 676 CA CYS A 46 -9.209 1.692 13.013 1.00 0.00 C ATOM 677 C CYS A 46 -10.106 0.771 13.842 1.00 0.00 C ATOM 678 O CYS A 46 -11.061 1.285 14.459 1.00 0.00 O ATOM 679 CB CYS A 46 -9.817 1.885 11.622 1.00 0.00 C ATOM 680 SG CYS A 46 -9.986 0.343 10.671 1.00 0.00 S ATOM 681 OXT CYS A 46 -9.851 -0.455 13.860 1.00 0.00 O ATOM 0 H CYS A 46 -7.783 0.147 13.053 1.00 0.00 H new ATOM 0 HA CYS A 46 -9.145 2.658 13.514 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -10.799 2.346 11.726 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -9.197 2.582 11.058 1.00 0.00 H new