USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=6 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 10 ASN : amide:sc= -0.944 X(o=-2.9,f=-3) USER MOD Set 1.2: A 13 HIS : no HD1:sc= -1.97 K(o=-2.9,f=-1.7) USER MOD Single : A 2 THR OG1 : rot 29:sc= 0.438 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0.377 K(o=0.38,f=-3.7!) USER MOD Single : A 19 HIS : no HD1:sc= -0.454 K(o=-0.45,f=-1.5) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0.48 K(o=0.48,f=-8.3!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 167:sc=-0.00698 (180deg=-0.196) USER MOD Single : A 40 ASN : amide:sc= -0.239 K(o=-0.24,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 1.526 6.375 5.880 1.00 0.00 N ATOM 14 CA THR A 2 1.076 7.712 5.478 1.00 0.00 C ATOM 15 C THR A 2 2.086 8.369 4.526 1.00 0.00 C ATOM 16 O THR A 2 2.143 9.592 4.385 1.00 0.00 O ATOM 17 CB THR A 2 0.909 8.607 6.709 1.00 0.00 C ATOM 18 OG1 THR A 2 0.385 7.843 7.812 1.00 0.00 O ATOM 19 CG2 THR A 2 -0.020 9.779 6.424 1.00 0.00 C ATOM 0 HA THR A 2 0.120 7.599 4.966 1.00 0.00 H new ATOM 0 HB THR A 2 1.893 9.000 6.965 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.667 6.908 7.726 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.116 10.393 7.319 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.391 10.381 5.613 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.002 9.403 6.135 1.00 0.00 H new ATOM 27 N CYS A 3 2.890 7.532 3.908 1.00 0.00 N ATOM 28 CA CYS A 3 3.935 7.963 2.983 1.00 0.00 C ATOM 29 C CYS A 3 3.387 8.813 1.839 1.00 0.00 C ATOM 30 O CYS A 3 2.527 8.366 1.094 1.00 0.00 O ATOM 31 CB CYS A 3 4.654 6.742 2.416 1.00 0.00 C ATOM 32 SG CYS A 3 5.406 5.666 3.683 1.00 0.00 S ATOM 0 H CYS A 3 2.842 6.520 4.030 1.00 0.00 H new ATOM 0 HA CYS A 3 4.631 8.585 3.546 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.946 6.156 1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.433 7.078 1.731 1.00 0.00 H new ATOM 37 N ASP A 4 3.920 10.029 1.710 1.00 0.00 N ATOM 38 CA ASP A 4 3.529 10.975 0.657 1.00 0.00 C ATOM 39 C ASP A 4 2.037 11.319 0.731 1.00 0.00 C ATOM 40 O ASP A 4 1.178 10.523 0.348 1.00 0.00 O ATOM 41 CB ASP A 4 3.868 10.407 -0.728 1.00 0.00 C ATOM 42 CG ASP A 4 3.984 11.481 -1.795 1.00 0.00 C ATOM 43 OD1 ASP A 4 3.092 12.347 -1.887 1.00 0.00 O ATOM 44 OD2 ASP A 4 4.970 11.453 -2.568 1.00 0.00 O ATOM 0 H ASP A 4 4.640 10.390 2.336 1.00 0.00 H new ATOM 0 HA ASP A 4 4.094 11.893 0.816 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.807 9.857 -0.670 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.098 9.693 -1.021 1.00 0.00 H new ATOM 49 N LEU A 5 1.730 12.513 1.218 1.00 0.00 N ATOM 50 CA LEU A 5 0.345 12.949 1.329 1.00 0.00 C ATOM 51 C LEU A 5 -0.130 13.651 0.060 1.00 0.00 C ATOM 52 O LEU A 5 0.587 13.712 -0.943 1.00 0.00 O ATOM 53 CB LEU A 5 0.143 13.856 2.557 1.00 0.00 C ATOM 54 CG LEU A 5 1.146 15.007 2.752 1.00 0.00 C ATOM 55 CD1 LEU A 5 1.051 16.044 1.640 1.00 0.00 C ATOM 56 CD2 LEU A 5 0.907 15.671 4.095 1.00 0.00 C ATOM 0 H LEU A 5 2.417 13.194 1.541 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.263 12.054 1.461 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.857 14.285 2.499 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.170 13.229 3.448 1.00 0.00 H new ATOM 0 HG LEU A 5 2.149 14.581 2.719 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.777 16.837 1.819 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.261 15.570 0.681 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.047 16.468 1.623 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.619 16.485 4.230 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.108 16.067 4.130 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.038 14.939 4.892 1.00 0.00 H new ATOM 68 N ALA A 6 -1.339 14.194 0.125 1.00 0.00 N ATOM 69 CA ALA A 6 -1.933 14.909 -0.992 1.00 0.00 C ATOM 70 C ALA A 6 -3.141 15.696 -0.518 1.00 0.00 C ATOM 71 O ALA A 6 -3.042 16.888 -0.227 1.00 0.00 O ATOM 72 CB ALA A 6 -2.326 13.931 -2.089 1.00 0.00 C ATOM 0 H ALA A 6 -1.933 14.150 0.953 1.00 0.00 H new ATOM 0 HA ALA A 6 -1.202 15.607 -1.400 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.770 14.477 -2.921 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.441 13.398 -2.436 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.049 13.216 -1.697 1.00 0.00 H new ATOM 78 N SER A 7 -4.259 14.997 -0.421 1.00 0.00 N ATOM 79 CA SER A 7 -5.524 15.557 0.036 1.00 0.00 C ATOM 80 C SER A 7 -6.625 14.532 -0.204 1.00 0.00 C ATOM 81 O SER A 7 -6.725 13.544 0.522 1.00 0.00 O ATOM 82 CB SER A 7 -5.856 16.878 -0.674 1.00 0.00 C ATOM 83 OG SER A 7 -7.008 17.481 -0.109 1.00 0.00 O ATOM 0 H SER A 7 -4.316 14.007 -0.661 1.00 0.00 H new ATOM 0 HA SER A 7 -5.443 15.782 1.100 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.009 17.560 -0.597 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.021 16.693 -1.736 1.00 0.00 H new ATOM 0 HG SER A 7 -7.199 18.321 -0.575 1.00 0.00 H new ATOM 89 N ILE A 8 -7.435 14.753 -1.235 1.00 0.00 N ATOM 90 CA ILE A 8 -8.512 13.829 -1.565 1.00 0.00 C ATOM 91 C ILE A 8 -7.948 12.501 -2.059 1.00 0.00 C ATOM 92 O ILE A 8 -8.419 11.433 -1.677 1.00 0.00 O ATOM 93 CB ILE A 8 -9.479 14.413 -2.621 1.00 0.00 C ATOM 94 CG1 ILE A 8 -8.715 14.922 -3.850 1.00 0.00 C ATOM 95 CG2 ILE A 8 -10.312 15.526 -2.007 1.00 0.00 C ATOM 96 CD1 ILE A 8 -9.614 15.411 -4.966 1.00 0.00 C ATOM 0 H ILE A 8 -7.366 15.561 -1.854 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.080 13.663 -0.649 1.00 0.00 H new ATOM 0 HB ILE A 8 -10.146 13.617 -2.952 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.054 15.734 -3.546 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -8.081 14.121 -4.230 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -10.990 15.930 -2.759 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -10.891 15.129 -1.173 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.654 16.317 -1.648 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.003 15.755 -5.801 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -10.257 14.596 -5.299 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -10.230 16.234 -4.603 1.00 0.00 H new ATOM 108 N PHE A 9 -6.920 12.576 -2.894 1.00 0.00 N ATOM 109 CA PHE A 9 -6.276 11.383 -3.421 1.00 0.00 C ATOM 110 C PHE A 9 -5.052 11.028 -2.584 1.00 0.00 C ATOM 111 O PHE A 9 -3.960 10.816 -3.103 1.00 0.00 O ATOM 112 CB PHE A 9 -5.912 11.564 -4.903 1.00 0.00 C ATOM 113 CG PHE A 9 -5.506 12.963 -5.287 1.00 0.00 C ATOM 114 CD1 PHE A 9 -4.453 13.601 -4.656 1.00 0.00 C ATOM 115 CD2 PHE A 9 -6.183 13.634 -6.292 1.00 0.00 C ATOM 116 CE1 PHE A 9 -4.083 14.881 -5.019 1.00 0.00 C ATOM 117 CE2 PHE A 9 -5.816 14.914 -6.660 1.00 0.00 C ATOM 118 CZ PHE A 9 -4.765 15.539 -6.021 1.00 0.00 C ATOM 0 H PHE A 9 -6.514 13.453 -3.221 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.979 10.552 -3.358 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.096 10.884 -5.148 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -6.767 11.269 -5.511 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.914 13.092 -3.870 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -7.008 13.151 -6.794 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.259 15.367 -4.518 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.351 15.425 -7.447 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.477 16.541 -6.305 1.00 0.00 H new ATOM 128 N ASN A 10 -5.261 10.972 -1.275 1.00 0.00 N ATOM 129 CA ASN A 10 -4.205 10.646 -0.314 1.00 0.00 C ATOM 130 C ASN A 10 -3.775 9.183 -0.447 1.00 0.00 C ATOM 131 O ASN A 10 -2.742 8.777 0.071 1.00 0.00 O ATOM 132 CB ASN A 10 -4.709 10.955 1.110 1.00 0.00 C ATOM 133 CG ASN A 10 -3.738 10.577 2.221 1.00 0.00 C ATOM 134 OD1 ASN A 10 -3.592 9.407 2.572 1.00 0.00 O ATOM 135 ND2 ASN A 10 -3.076 11.569 2.795 1.00 0.00 N ATOM 0 H ASN A 10 -6.168 11.151 -0.845 1.00 0.00 H new ATOM 0 HA ASN A 10 -3.326 11.257 -0.521 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -4.926 12.021 1.182 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -5.649 10.427 1.271 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.421 11.374 3.553 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -3.220 12.528 2.480 1.00 0.00 H new ATOM 142 N VAL A 11 -4.579 8.395 -1.153 1.00 0.00 N ATOM 143 CA VAL A 11 -4.310 6.974 -1.360 1.00 0.00 C ATOM 144 C VAL A 11 -3.048 6.697 -2.196 1.00 0.00 C ATOM 145 O VAL A 11 -2.811 5.552 -2.591 1.00 0.00 O ATOM 146 CB VAL A 11 -5.513 6.293 -2.040 1.00 0.00 C ATOM 147 CG1 VAL A 11 -6.746 6.378 -1.154 1.00 0.00 C ATOM 148 CG2 VAL A 11 -5.791 6.916 -3.402 1.00 0.00 C ATOM 0 H VAL A 11 -5.436 8.722 -1.599 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.139 6.561 -0.366 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.267 5.242 -2.191 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.585 5.892 -1.651 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.547 5.879 -0.205 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.990 7.424 -0.970 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.645 6.418 -3.862 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.012 7.976 -3.279 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -4.915 6.800 -4.041 1.00 0.00 H new ATOM 158 N ASN A 12 -2.233 7.721 -2.443 1.00 0.00 N ATOM 159 CA ASN A 12 -0.995 7.566 -3.215 1.00 0.00 C ATOM 160 C ASN A 12 0.111 6.922 -2.372 1.00 0.00 C ATOM 161 O ASN A 12 1.242 7.402 -2.321 1.00 0.00 O ATOM 162 CB ASN A 12 -0.528 8.917 -3.783 1.00 0.00 C ATOM 163 CG ASN A 12 -0.266 9.969 -2.717 1.00 0.00 C ATOM 164 OD1 ASN A 12 -1.154 10.325 -1.945 1.00 0.00 O ATOM 165 ND2 ASN A 12 0.952 10.483 -2.683 1.00 0.00 N ATOM 0 H ASN A 12 -2.406 8.673 -2.119 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.210 6.900 -4.051 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.383 8.763 -4.361 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.284 9.292 -4.473 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.183 11.203 -1.998 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.661 10.160 -3.342 1.00 0.00 H new ATOM 172 N HIS A 13 -0.235 5.806 -1.745 1.00 0.00 N ATOM 173 CA HIS A 13 0.685 5.026 -0.914 1.00 0.00 C ATOM 174 C HIS A 13 -0.032 3.787 -0.378 1.00 0.00 C ATOM 175 O HIS A 13 0.578 2.741 -0.164 1.00 0.00 O ATOM 176 CB HIS A 13 1.285 5.854 0.241 1.00 0.00 C ATOM 177 CG HIS A 13 0.301 6.363 1.253 1.00 0.00 C ATOM 178 ND1 HIS A 13 -0.275 7.613 1.182 1.00 0.00 N ATOM 179 CD2 HIS A 13 -0.191 5.789 2.373 1.00 0.00 C ATOM 180 CE1 HIS A 13 -1.076 7.782 2.216 1.00 0.00 C ATOM 181 NE2 HIS A 13 -1.043 6.691 2.951 1.00 0.00 N ATOM 0 H HIS A 13 -1.173 5.408 -1.797 1.00 0.00 H new ATOM 0 HA HIS A 13 1.522 4.720 -1.542 1.00 0.00 H new ATOM 0 HB2 HIS A 13 2.025 5.242 0.756 1.00 0.00 H new ATOM 0 HB3 HIS A 13 1.816 6.706 -0.184 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.044 4.802 2.743 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.660 8.666 2.424 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.568 6.542 3.813 1.00 0.00 H new ATOM 190 N ALA A 14 -1.337 3.908 -0.171 1.00 0.00 N ATOM 191 CA ALA A 14 -2.132 2.796 0.318 1.00 0.00 C ATOM 192 C ALA A 14 -2.411 1.808 -0.813 1.00 0.00 C ATOM 193 O ALA A 14 -2.487 0.599 -0.591 1.00 0.00 O ATOM 194 CB ALA A 14 -3.435 3.300 0.921 1.00 0.00 C ATOM 0 H ALA A 14 -1.864 4.766 -0.335 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.570 2.281 1.097 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.020 2.454 1.283 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.216 3.972 1.751 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.004 3.836 0.161 1.00 0.00 H new ATOM 200 N LEU A 15 -2.572 2.342 -2.023 1.00 0.00 N ATOM 201 CA LEU A 15 -2.857 1.529 -3.203 1.00 0.00 C ATOM 202 C LEU A 15 -1.689 0.594 -3.526 1.00 0.00 C ATOM 203 O LEU A 15 -1.881 -0.615 -3.671 1.00 0.00 O ATOM 204 CB LEU A 15 -3.175 2.442 -4.399 1.00 0.00 C ATOM 205 CG LEU A 15 -3.819 1.765 -5.618 1.00 0.00 C ATOM 206 CD1 LEU A 15 -4.569 2.793 -6.451 1.00 0.00 C ATOM 207 CD2 LEU A 15 -2.773 1.070 -6.480 1.00 0.00 C ATOM 0 H LEU A 15 -2.509 3.342 -2.212 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.726 0.905 -2.994 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.840 3.235 -4.057 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.249 2.919 -4.721 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.518 1.012 -5.253 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.022 2.303 -7.313 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.349 3.254 -5.845 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.875 3.560 -6.794 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.260 0.600 -7.335 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.047 1.803 -6.833 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.262 0.309 -5.890 1.00 0.00 H new ATOM 219 N CYS A 16 -0.484 1.150 -3.635 1.00 0.00 N ATOM 220 CA CYS A 16 0.697 0.347 -3.942 1.00 0.00 C ATOM 221 C CYS A 16 0.872 -0.766 -2.915 1.00 0.00 C ATOM 222 O CYS A 16 1.062 -1.931 -3.276 1.00 0.00 O ATOM 223 CB CYS A 16 1.957 1.225 -4.008 1.00 0.00 C ATOM 224 SG CYS A 16 2.081 2.468 -2.679 1.00 0.00 S ATOM 0 H CYS A 16 -0.301 2.146 -3.516 1.00 0.00 H new ATOM 0 HA CYS A 16 0.550 -0.108 -4.921 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.836 0.581 -3.970 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.978 1.737 -4.970 1.00 0.00 H new ATOM 229 N ALA A 17 0.779 -0.406 -1.638 1.00 0.00 N ATOM 230 CA ALA A 17 0.911 -1.372 -0.555 1.00 0.00 C ATOM 231 C ALA A 17 -0.148 -2.465 -0.661 1.00 0.00 C ATOM 232 O ALA A 17 0.153 -3.644 -0.480 1.00 0.00 O ATOM 233 CB ALA A 17 0.816 -0.669 0.791 1.00 0.00 C ATOM 0 H ALA A 17 0.612 0.551 -1.329 1.00 0.00 H new ATOM 0 HA ALA A 17 1.890 -1.844 -0.638 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.916 -1.402 1.592 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.614 0.069 0.873 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.150 -0.171 0.874 1.00 0.00 H new ATOM 239 N ALA A 18 -1.381 -2.064 -0.968 1.00 0.00 N ATOM 240 CA ALA A 18 -2.489 -3.007 -1.109 1.00 0.00 C ATOM 241 C ALA A 18 -2.183 -4.050 -2.175 1.00 0.00 C ATOM 242 O ALA A 18 -2.432 -5.243 -1.980 1.00 0.00 O ATOM 243 CB ALA A 18 -3.773 -2.269 -1.453 1.00 0.00 C ATOM 0 H ALA A 18 -1.638 -1.089 -1.124 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.620 -3.519 -0.156 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.588 -2.985 -1.555 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.009 -1.560 -0.659 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.643 -1.731 -2.392 1.00 0.00 H new ATOM 249 N HIS A 19 -1.626 -3.592 -3.292 1.00 0.00 N ATOM 250 CA HIS A 19 -1.263 -4.478 -4.391 1.00 0.00 C ATOM 251 C HIS A 19 -0.283 -5.533 -3.896 1.00 0.00 C ATOM 252 O HIS A 19 -0.422 -6.720 -4.193 1.00 0.00 O ATOM 253 CB HIS A 19 -0.635 -3.673 -5.534 1.00 0.00 C ATOM 254 CG HIS A 19 -0.400 -4.463 -6.788 1.00 0.00 C ATOM 255 ND1 HIS A 19 0.411 -5.578 -6.849 1.00 0.00 N ATOM 256 CD2 HIS A 19 -0.877 -4.285 -8.040 1.00 0.00 C ATOM 257 CE1 HIS A 19 0.420 -6.047 -8.081 1.00 0.00 C ATOM 258 NE2 HIS A 19 -0.353 -5.283 -8.824 1.00 0.00 N ATOM 0 H HIS A 19 -1.416 -2.608 -3.459 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.162 -4.970 -4.763 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -1.283 -2.828 -5.767 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.315 -3.262 -5.194 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.547 -3.502 -8.364 1.00 0.00 H new ATOM 0 HE1 HIS A 19 0.969 -6.912 -8.423 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.533 -5.412 -9.820 1.00 0.00 H new ATOM 267 N CYS A 20 0.700 -5.086 -3.129 1.00 0.00 N ATOM 268 CA CYS A 20 1.703 -5.979 -2.574 1.00 0.00 C ATOM 269 C CYS A 20 1.063 -6.952 -1.586 1.00 0.00 C ATOM 270 O CYS A 20 1.284 -8.159 -1.671 1.00 0.00 O ATOM 271 CB CYS A 20 2.823 -5.168 -1.923 1.00 0.00 C ATOM 272 SG CYS A 20 3.897 -4.320 -3.131 1.00 0.00 S ATOM 0 H CYS A 20 0.824 -4.106 -2.877 1.00 0.00 H new ATOM 0 HA CYS A 20 2.141 -6.570 -3.378 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.384 -4.427 -1.255 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.432 -5.831 -1.308 1.00 0.00 H new ATOM 277 N ILE A 21 0.250 -6.426 -0.671 1.00 0.00 N ATOM 278 CA ILE A 21 -0.452 -7.244 0.321 1.00 0.00 C ATOM 279 C ILE A 21 -1.209 -8.389 -0.356 1.00 0.00 C ATOM 280 O ILE A 21 -1.227 -9.518 0.140 1.00 0.00 O ATOM 281 CB ILE A 21 -1.441 -6.391 1.152 1.00 0.00 C ATOM 282 CG1 ILE A 21 -0.682 -5.340 1.967 1.00 0.00 C ATOM 283 CG2 ILE A 21 -2.281 -7.271 2.070 1.00 0.00 C ATOM 284 CD1 ILE A 21 -1.582 -4.394 2.733 1.00 0.00 C ATOM 0 H ILE A 21 0.059 -5.427 -0.595 1.00 0.00 H new ATOM 0 HA ILE A 21 0.301 -7.660 0.991 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.114 -5.881 0.463 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.021 -5.847 2.670 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.049 -4.760 1.295 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.968 -6.648 2.643 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -2.850 -7.982 1.471 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.627 -7.813 2.753 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.972 -3.679 3.286 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.226 -3.859 2.035 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.197 -4.962 3.431 1.00 0.00 H new ATOM 296 N ALA A 22 -1.815 -8.091 -1.500 1.00 0.00 N ATOM 297 CA ALA A 22 -2.561 -9.087 -2.262 1.00 0.00 C ATOM 298 C ALA A 22 -1.659 -10.249 -2.677 1.00 0.00 C ATOM 299 O ALA A 22 -2.078 -11.407 -2.680 1.00 0.00 O ATOM 300 CB ALA A 22 -3.195 -8.446 -3.486 1.00 0.00 C ATOM 0 H ALA A 22 -1.804 -7.163 -1.922 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.350 -9.484 -1.623 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.749 -9.200 -4.046 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.876 -7.655 -3.171 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.416 -8.023 -4.120 1.00 0.00 H new ATOM 306 N ARG A 23 -0.414 -9.933 -3.016 1.00 0.00 N ATOM 307 CA ARG A 23 0.558 -10.943 -3.427 1.00 0.00 C ATOM 308 C ARG A 23 1.278 -11.544 -2.222 1.00 0.00 C ATOM 309 O ARG A 23 2.383 -12.064 -2.352 1.00 0.00 O ATOM 310 CB ARG A 23 1.582 -10.321 -4.375 1.00 0.00 C ATOM 311 CG ARG A 23 0.973 -9.756 -5.643 1.00 0.00 C ATOM 312 CD ARG A 23 0.635 -10.848 -6.643 1.00 0.00 C ATOM 313 NE ARG A 23 0.025 -10.295 -7.852 1.00 0.00 N ATOM 314 CZ ARG A 23 -1.234 -9.862 -7.920 1.00 0.00 C ATOM 315 NH1 ARG A 23 -2.078 -10.109 -6.924 1.00 0.00 N ATOM 316 NH2 ARG A 23 -1.661 -9.234 -9.008 1.00 0.00 N ATOM 0 H ARG A 23 -0.051 -8.980 -3.014 1.00 0.00 H new ATOM 0 HA ARG A 23 0.019 -11.741 -3.937 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.113 -9.526 -3.852 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.322 -11.075 -4.642 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.070 -9.198 -5.395 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.669 -9.050 -6.097 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.541 -11.394 -6.908 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.047 -11.565 -6.185 1.00 0.00 H new ATOM 0 HE ARG A 23 0.598 -10.237 -8.694 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.763 -10.631 -6.106 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.041 -9.777 -6.977 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.026 -9.083 -9.792 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.624 -8.903 -9.061 1.00 0.00 H new ATOM 330 N ARG A 24 0.634 -11.465 -1.055 1.00 0.00 N ATOM 331 CA ARG A 24 1.183 -11.990 0.200 1.00 0.00 C ATOM 332 C ARG A 24 2.418 -11.203 0.639 1.00 0.00 C ATOM 333 O ARG A 24 3.284 -11.719 1.348 1.00 0.00 O ATOM 334 CB ARG A 24 1.523 -13.479 0.070 1.00 0.00 C ATOM 335 CG ARG A 24 0.358 -14.336 -0.400 1.00 0.00 C ATOM 336 CD ARG A 24 0.812 -15.748 -0.733 1.00 0.00 C ATOM 337 NE ARG A 24 1.936 -15.754 -1.674 1.00 0.00 N ATOM 338 CZ ARG A 24 1.853 -15.395 -2.958 1.00 0.00 C ATOM 339 NH1 ARG A 24 0.676 -15.122 -3.506 1.00 0.00 N ATOM 340 NH2 ARG A 24 2.951 -15.336 -3.698 1.00 0.00 N ATOM 0 H ARG A 24 -0.285 -11.034 -0.952 1.00 0.00 H new ATOM 0 HA ARG A 24 0.415 -11.874 0.965 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.351 -13.593 -0.629 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.868 -13.849 1.036 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.407 -14.371 0.376 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.099 -13.882 -1.279 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.103 -16.261 0.183 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.021 -16.306 -1.160 1.00 0.00 H new ATOM 0 HE ARG A 24 2.846 -16.053 -1.324 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.174 -15.185 -2.946 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.621 -14.849 -4.487 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.856 -15.564 -3.287 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.891 -15.062 -4.679 1.00 0.00 H new ATOM 354 N TYR A 25 2.478 -9.945 0.231 1.00 0.00 N ATOM 355 CA TYR A 25 3.579 -9.067 0.595 1.00 0.00 C ATOM 356 C TYR A 25 3.134 -8.116 1.690 1.00 0.00 C ATOM 357 O TYR A 25 1.939 -7.900 1.892 1.00 0.00 O ATOM 358 CB TYR A 25 4.098 -8.295 -0.622 1.00 0.00 C ATOM 359 CG TYR A 25 5.102 -9.075 -1.433 1.00 0.00 C ATOM 360 CD1 TYR A 25 4.767 -10.284 -2.020 1.00 0.00 C ATOM 361 CD2 TYR A 25 6.392 -8.605 -1.597 1.00 0.00 C ATOM 362 CE1 TYR A 25 5.690 -11.002 -2.750 1.00 0.00 C ATOM 363 CE2 TYR A 25 7.322 -9.313 -2.327 1.00 0.00 C ATOM 364 CZ TYR A 25 6.968 -10.511 -2.902 1.00 0.00 C ATOM 365 OH TYR A 25 7.895 -11.222 -3.630 1.00 0.00 O ATOM 0 H TYR A 25 1.770 -9.506 -0.358 1.00 0.00 H new ATOM 0 HA TYR A 25 4.402 -9.677 0.968 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.256 -8.025 -1.259 1.00 0.00 H new ATOM 0 HB3 TYR A 25 4.555 -7.364 -0.286 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.765 -10.671 -1.904 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.676 -7.666 -1.145 1.00 0.00 H new ATOM 0 HE1 TYR A 25 5.413 -11.944 -3.200 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.324 -8.929 -2.447 1.00 0.00 H new ATOM 0 HH TYR A 25 8.746 -10.736 -3.640 1.00 0.00 H new ATOM 375 N ARG A 26 4.094 -7.568 2.405 1.00 0.00 N ATOM 376 CA ARG A 26 3.803 -6.652 3.493 1.00 0.00 C ATOM 377 C ARG A 26 3.225 -5.357 2.942 1.00 0.00 C ATOM 378 O ARG A 26 2.289 -4.788 3.509 1.00 0.00 O ATOM 379 CB ARG A 26 5.069 -6.374 4.311 1.00 0.00 C ATOM 380 CG ARG A 26 4.845 -5.430 5.482 1.00 0.00 C ATOM 381 CD ARG A 26 3.788 -5.960 6.435 1.00 0.00 C ATOM 382 NE ARG A 26 3.484 -5.008 7.499 1.00 0.00 N ATOM 383 CZ ARG A 26 2.549 -5.201 8.425 1.00 0.00 C ATOM 384 NH1 ARG A 26 1.809 -6.305 8.411 1.00 0.00 N ATOM 385 NH2 ARG A 26 2.351 -4.288 9.368 1.00 0.00 N ATOM 0 H ARG A 26 5.088 -7.741 2.253 1.00 0.00 H new ATOM 0 HA ARG A 26 3.066 -7.110 4.152 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.463 -7.318 4.687 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.829 -5.951 3.655 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.782 -5.288 6.020 1.00 0.00 H new ATOM 0 HG3 ARG A 26 4.541 -4.452 5.108 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.878 -6.184 5.879 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.132 -6.896 6.874 1.00 0.00 H new ATOM 0 HE ARG A 26 4.021 -4.142 7.534 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.957 -7.009 7.688 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.093 -6.448 9.123 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.916 -3.439 9.382 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.634 -4.436 10.078 1.00 0.00 H new ATOM 399 N GLY A 27 3.784 -4.903 1.832 1.00 0.00 N ATOM 400 CA GLY A 27 3.314 -3.688 1.222 1.00 0.00 C ATOM 401 C GLY A 27 4.445 -2.851 0.689 1.00 0.00 C ATOM 402 O GLY A 27 5.341 -3.358 0.006 1.00 0.00 O ATOM 0 H GLY A 27 4.556 -5.358 1.345 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.629 -3.931 0.410 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.749 -3.110 1.953 1.00 0.00 H new ATOM 406 N GLY A 28 4.408 -1.573 1.012 1.00 0.00 N ATOM 407 CA GLY A 28 5.431 -0.663 0.569 1.00 0.00 C ATOM 408 C GLY A 28 5.838 0.290 1.659 1.00 0.00 C ATOM 409 O GLY A 28 5.103 0.488 2.630 1.00 0.00 O ATOM 0 H GLY A 28 3.677 -1.146 1.581 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.302 -1.228 0.236 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.069 -0.099 -0.291 1.00 0.00 H new ATOM 413 N TYR A 29 7.012 0.863 1.508 1.00 0.00 N ATOM 414 CA TYR A 29 7.546 1.791 2.484 1.00 0.00 C ATOM 415 C TYR A 29 8.172 2.981 1.771 1.00 0.00 C ATOM 416 O TYR A 29 8.755 2.830 0.696 1.00 0.00 O ATOM 417 CB TYR A 29 8.574 1.070 3.369 1.00 0.00 C ATOM 418 CG TYR A 29 9.654 0.341 2.593 1.00 0.00 C ATOM 419 CD1 TYR A 29 10.800 1.004 2.170 1.00 0.00 C ATOM 420 CD2 TYR A 29 9.533 -1.015 2.290 1.00 0.00 C ATOM 421 CE1 TYR A 29 11.789 0.347 1.467 1.00 0.00 C ATOM 422 CE2 TYR A 29 10.521 -1.679 1.587 1.00 0.00 C ATOM 423 CZ TYR A 29 11.646 -0.993 1.177 1.00 0.00 C ATOM 424 OH TYR A 29 12.631 -1.653 0.475 1.00 0.00 O ATOM 0 H TYR A 29 7.623 0.700 0.708 1.00 0.00 H new ATOM 0 HA TYR A 29 6.743 2.161 3.122 1.00 0.00 H new ATOM 0 HB2 TYR A 29 9.045 1.799 4.029 1.00 0.00 H new ATOM 0 HB3 TYR A 29 8.052 0.355 4.005 1.00 0.00 H new ATOM 0 HD1 TYR A 29 10.919 2.053 2.396 1.00 0.00 H new ATOM 0 HD2 TYR A 29 8.654 -1.555 2.610 1.00 0.00 H new ATOM 0 HE1 TYR A 29 12.671 0.880 1.145 1.00 0.00 H new ATOM 0 HE2 TYR A 29 10.413 -2.729 1.360 1.00 0.00 H new ATOM 0 HH TYR A 29 12.375 -2.591 0.356 1.00 0.00 H new ATOM 434 N CYS A 30 8.041 4.162 2.350 1.00 0.00 N ATOM 435 CA CYS A 30 8.600 5.358 1.744 1.00 0.00 C ATOM 436 C CYS A 30 10.096 5.442 2.002 1.00 0.00 C ATOM 437 O CYS A 30 10.543 5.442 3.149 1.00 0.00 O ATOM 438 CB CYS A 30 7.894 6.611 2.260 1.00 0.00 C ATOM 439 SG CYS A 30 7.247 6.472 3.957 1.00 0.00 S ATOM 0 H CYS A 30 7.556 4.318 3.233 1.00 0.00 H new ATOM 0 HA CYS A 30 8.440 5.298 0.667 1.00 0.00 H new ATOM 0 HB2 CYS A 30 8.591 7.448 2.218 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.069 6.850 1.589 1.00 0.00 H new ATOM 444 N ASN A 31 10.864 5.511 0.926 1.00 0.00 N ATOM 445 CA ASN A 31 12.313 5.598 1.022 1.00 0.00 C ATOM 446 C ASN A 31 12.735 7.036 1.333 1.00 0.00 C ATOM 447 O ASN A 31 11.941 7.819 1.859 1.00 0.00 O ATOM 448 CB ASN A 31 12.954 5.105 -0.285 1.00 0.00 C ATOM 449 CG ASN A 31 12.716 6.038 -1.463 1.00 0.00 C ATOM 450 OD1 ASN A 31 11.648 6.628 -1.602 1.00 0.00 O ATOM 451 ND2 ASN A 31 13.704 6.153 -2.335 1.00 0.00 N ATOM 0 H ASN A 31 10.506 5.508 -0.029 1.00 0.00 H new ATOM 0 HA ASN A 31 12.659 4.960 1.836 1.00 0.00 H new ATOM 0 HB2 ASN A 31 14.027 4.989 -0.134 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.558 4.119 -0.526 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.593 6.747 -3.156 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.577 5.647 -2.186 1.00 0.00 H new ATOM 458 N SER A 32 13.971 7.386 1.004 1.00 0.00 N ATOM 459 CA SER A 32 14.476 8.728 1.251 1.00 0.00 C ATOM 460 C SER A 32 13.683 9.757 0.444 1.00 0.00 C ATOM 461 O SER A 32 13.439 10.869 0.906 1.00 0.00 O ATOM 462 CB SER A 32 15.966 8.804 0.899 1.00 0.00 C ATOM 463 OG SER A 32 16.550 10.007 1.369 1.00 0.00 O ATOM 0 H SER A 32 14.643 6.757 0.564 1.00 0.00 H new ATOM 0 HA SER A 32 14.354 8.956 2.310 1.00 0.00 H new ATOM 0 HB2 SER A 32 16.488 7.951 1.333 1.00 0.00 H new ATOM 0 HB3 SER A 32 16.090 8.736 -0.182 1.00 0.00 H new ATOM 0 HG SER A 32 17.500 10.024 1.130 1.00 0.00 H new ATOM 469 N LYS A 33 13.276 9.376 -0.763 1.00 0.00 N ATOM 470 CA LYS A 33 12.512 10.267 -1.631 1.00 0.00 C ATOM 471 C LYS A 33 11.009 10.144 -1.378 1.00 0.00 C ATOM 472 O LYS A 33 10.199 10.614 -2.178 1.00 0.00 O ATOM 473 CB LYS A 33 12.819 9.961 -3.099 1.00 0.00 C ATOM 474 CG LYS A 33 14.289 10.069 -3.449 1.00 0.00 C ATOM 475 CD LYS A 33 14.808 11.477 -3.222 1.00 0.00 C ATOM 476 CE LYS A 33 16.270 11.590 -3.598 1.00 0.00 C ATOM 477 NZ LYS A 33 16.494 11.365 -5.049 1.00 0.00 N ATOM 0 H LYS A 33 13.462 8.456 -1.163 1.00 0.00 H new ATOM 0 HA LYS A 33 12.810 11.290 -1.402 1.00 0.00 H new ATOM 0 HB2 LYS A 33 12.472 8.954 -3.331 1.00 0.00 H new ATOM 0 HB3 LYS A 33 12.253 10.646 -3.730 1.00 0.00 H new ATOM 0 HG2 LYS A 33 14.862 9.366 -2.844 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.438 9.788 -4.491 1.00 0.00 H new ATOM 0 HD2 LYS A 33 14.223 12.182 -3.812 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.677 11.751 -2.175 1.00 0.00 H new ATOM 0 HE2 LYS A 33 16.639 12.578 -3.324 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.848 10.864 -3.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 17.457 11.664 -5.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 16.377 10.355 -5.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 15.805 11.919 -5.597 1.00 0.00 H new ATOM 491 N ALA A 34 10.654 9.509 -0.260 1.00 0.00 N ATOM 492 CA ALA A 34 9.256 9.307 0.132 1.00 0.00 C ATOM 493 C ALA A 34 8.461 8.561 -0.942 1.00 0.00 C ATOM 494 O ALA A 34 7.241 8.694 -1.035 1.00 0.00 O ATOM 495 CB ALA A 34 8.592 10.638 0.459 1.00 0.00 C ATOM 0 H ALA A 34 11.327 9.120 0.400 1.00 0.00 H new ATOM 0 HA ALA A 34 9.258 8.685 1.027 1.00 0.00 H new ATOM 0 HB1 ALA A 34 7.555 10.466 0.748 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.123 11.117 1.282 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.622 11.285 -0.418 1.00 0.00 H new ATOM 501 N VAL A 35 9.156 7.765 -1.738 1.00 0.00 N ATOM 502 CA VAL A 35 8.524 6.986 -2.791 1.00 0.00 C ATOM 503 C VAL A 35 8.023 5.664 -2.227 1.00 0.00 C ATOM 504 O VAL A 35 8.701 5.048 -1.401 1.00 0.00 O ATOM 505 CB VAL A 35 9.505 6.716 -3.958 1.00 0.00 C ATOM 506 CG1 VAL A 35 8.845 5.888 -5.053 1.00 0.00 C ATOM 507 CG2 VAL A 35 10.030 8.024 -4.528 1.00 0.00 C ATOM 0 H VAL A 35 10.166 7.641 -1.674 1.00 0.00 H new ATOM 0 HA VAL A 35 7.684 7.563 -3.178 1.00 0.00 H new ATOM 0 HB VAL A 35 10.345 6.145 -3.562 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.559 5.715 -5.858 1.00 0.00 H new ATOM 0 HG12 VAL A 35 8.523 4.931 -4.642 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.980 6.424 -5.444 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.718 7.814 -5.347 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.196 8.620 -4.898 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.553 8.577 -3.748 1.00 0.00 H new ATOM 517 N CYS A 36 6.845 5.234 -2.660 1.00 0.00 N ATOM 518 CA CYS A 36 6.271 3.980 -2.192 1.00 0.00 C ATOM 519 C CYS A 36 7.051 2.801 -2.762 1.00 0.00 C ATOM 520 O CYS A 36 6.688 2.242 -3.801 1.00 0.00 O ATOM 521 CB CYS A 36 4.792 3.865 -2.584 1.00 0.00 C ATOM 522 SG CYS A 36 3.993 2.326 -2.008 1.00 0.00 S ATOM 0 H CYS A 36 6.268 5.736 -3.335 1.00 0.00 H new ATOM 0 HA CYS A 36 6.337 3.966 -1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.251 4.719 -2.177 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.708 3.923 -3.669 1.00 0.00 H new ATOM 527 N VAL A 37 8.129 2.432 -2.085 1.00 0.00 N ATOM 528 CA VAL A 37 8.962 1.324 -2.515 1.00 0.00 C ATOM 529 C VAL A 37 8.296 0.007 -2.140 1.00 0.00 C ATOM 530 O VAL A 37 8.656 -0.630 -1.150 1.00 0.00 O ATOM 531 CB VAL A 37 10.376 1.394 -1.897 1.00 0.00 C ATOM 532 CG1 VAL A 37 11.279 0.317 -2.479 1.00 0.00 C ATOM 533 CG2 VAL A 37 10.982 2.771 -2.113 1.00 0.00 C ATOM 0 H VAL A 37 8.447 2.889 -1.230 1.00 0.00 H new ATOM 0 HA VAL A 37 9.072 1.389 -3.597 1.00 0.00 H new ATOM 0 HB VAL A 37 10.287 1.217 -0.825 1.00 0.00 H new ATOM 0 HG11 VAL A 37 12.268 0.388 -2.027 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.855 -0.665 -2.271 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.362 0.455 -3.557 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.978 2.803 -1.672 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.052 2.974 -3.182 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.351 3.524 -1.641 1.00 0.00 H new ATOM 543 N CYS A 38 7.304 -0.377 -2.921 1.00 0.00 N ATOM 544 CA CYS A 38 6.574 -1.600 -2.670 1.00 0.00 C ATOM 545 C CYS A 38 7.437 -2.791 -3.046 1.00 0.00 C ATOM 546 O CYS A 38 8.057 -2.806 -4.111 1.00 0.00 O ATOM 547 CB CYS A 38 5.266 -1.616 -3.460 1.00 0.00 C ATOM 548 SG CYS A 38 3.867 -2.373 -2.568 1.00 0.00 S ATOM 0 H CYS A 38 6.986 0.145 -3.738 1.00 0.00 H new ATOM 0 HA CYS A 38 6.328 -1.657 -1.610 1.00 0.00 H new ATOM 0 HB2 CYS A 38 5.002 -0.592 -3.726 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.424 -2.157 -4.393 1.00 0.00 H new ATOM 553 N ARG A 39 7.490 -3.777 -2.164 1.00 0.00 N ATOM 554 CA ARG A 39 8.288 -4.969 -2.405 1.00 0.00 C ATOM 555 C ARG A 39 7.784 -5.662 -3.663 1.00 0.00 C ATOM 556 O ARG A 39 8.532 -5.825 -4.627 1.00 0.00 O ATOM 557 CB ARG A 39 8.218 -5.881 -1.183 1.00 0.00 C ATOM 558 CG ARG A 39 8.637 -5.165 0.087 1.00 0.00 C ATOM 559 CD ARG A 39 8.376 -5.985 1.333 1.00 0.00 C ATOM 560 NE ARG A 39 8.867 -5.309 2.532 1.00 0.00 N ATOM 561 CZ ARG A 39 10.159 -5.166 2.840 1.00 0.00 C ATOM 562 NH1 ARG A 39 11.096 -5.761 2.112 1.00 0.00 N ATOM 563 NH2 ARG A 39 10.509 -4.456 3.900 1.00 0.00 N ATOM 0 H ARG A 39 6.990 -3.775 -1.275 1.00 0.00 H new ATOM 0 HA ARG A 39 9.334 -4.705 -2.563 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.201 -6.256 -1.069 1.00 0.00 H new ATOM 0 HB3 ARG A 39 8.861 -6.747 -1.340 1.00 0.00 H new ATOM 0 HG2 ARG A 39 9.699 -4.925 0.031 1.00 0.00 H new ATOM 0 HG3 ARG A 39 8.100 -4.219 0.160 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.306 -6.170 1.431 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.860 -6.957 1.238 1.00 0.00 H new ATOM 0 HE ARG A 39 8.178 -4.921 3.176 1.00 0.00 H new ATOM 0 HH11 ARG A 39 10.832 -6.333 1.310 1.00 0.00 H new ATOM 0 HH12 ARG A 39 12.080 -5.646 2.355 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.793 -4.019 4.480 1.00 0.00 H new ATOM 0 HH22 ARG A 39 11.495 -4.346 4.137 1.00 0.00 H new ATOM 577 N ASN A 40 6.492 -5.980 -3.657 1.00 0.00 N ATOM 578 CA ASN A 40 5.800 -6.580 -4.798 1.00 0.00 C ATOM 579 C ASN A 40 6.319 -7.968 -5.174 1.00 0.00 C ATOM 580 O ASN A 40 7.542 -8.150 -5.331 1.00 0.00 O ATOM 581 CB ASN A 40 5.873 -5.620 -5.990 1.00 0.00 C ATOM 582 CG ASN A 40 5.156 -6.123 -7.230 1.00 0.00 C ATOM 583 OD1 ASN A 40 5.553 -7.115 -7.843 1.00 0.00 O ATOM 584 ND2 ASN A 40 4.097 -5.434 -7.617 1.00 0.00 N ATOM 585 OXT ASN A 40 5.484 -8.882 -5.320 1.00 0.00 O ATOM 0 H ASN A 40 5.887 -5.827 -2.850 1.00 0.00 H new ATOM 0 HA ASN A 40 4.762 -6.735 -4.503 1.00 0.00 H new ATOM 0 HB2 ASN A 40 5.445 -4.661 -5.698 1.00 0.00 H new ATOM 0 HB3 ASN A 40 6.920 -5.440 -6.235 1.00 0.00 H new ATOM 0 HD21 ASN A 40 3.579 -5.719 -8.448 1.00 0.00 H new ATOM 0 HD22 ASN A 40 3.797 -4.617 -7.084 1.00 0.00 H new