USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 258 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 14 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 18 ASN : amide:sc= 1.34 K(o=1.3,f=0) USER MOD Set 2.1: A 8 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 9 SER OG : rot 180:sc= -0.0776 USER MOD Single : A 5 GLN :FLIP amide:sc= -0.549 F(o=-1.9,f=-0.55) USER MOD Single : A 12 SER OG : rot 180:sc=0.000272 USER MOD Single : A 15 GLN : amide:sc= -0.259 X(o=-0.26,f=-0.26) USER MOD Single : A 19 TYR OH : rot 109:sc= -0.152 USER MOD Single : B 4 GLN : amide:sc= -0.424 K(o=-0.42,f=-1.4) USER MOD Single : B 5 HIS : no HE2:sc= -0.176 K(o=-0.18,f=-1.8) USER MOD Single : B 9 SER OG : rot -116:sc= 0.175 USER MOD Single : B 10 HIS : no HD1:sc= 0.446 K(o=0.45,f=-4.7!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 6.791 9.758 1.168 1.00 0.00 N ATOM 11 CA ILE A 2 6.390 8.507 1.909 1.00 0.00 C ATOM 12 C ILE A 2 6.791 7.168 1.256 1.00 0.00 C ATOM 13 O ILE A 2 7.341 6.297 1.894 1.00 0.00 O ATOM 14 CB ILE A 2 4.827 8.502 2.133 1.00 0.00 C ATOM 15 CG1 ILE A 2 4.045 8.285 0.791 1.00 0.00 C ATOM 16 CG2 ILE A 2 4.407 9.839 2.803 1.00 0.00 C ATOM 17 CD1 ILE A 2 2.522 8.280 0.992 1.00 0.00 C ATOM 0 HA ILE A 2 6.951 8.557 2.842 1.00 0.00 H new ATOM 0 HB ILE A 2 4.573 7.666 2.785 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.313 9.073 0.087 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.352 7.340 0.344 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.329 9.844 2.961 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.915 9.941 3.762 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.682 10.672 2.156 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.029 8.126 0.032 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.248 7.475 1.674 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.207 9.235 1.413 1.00 0.00 H new ATOM 29 N VAL A 3 6.488 7.061 -0.009 1.00 0.00 N ATOM 30 CA VAL A 3 6.784 5.844 -0.821 1.00 0.00 C ATOM 31 C VAL A 3 8.169 5.219 -0.604 1.00 0.00 C ATOM 32 O VAL A 3 8.329 4.016 -0.689 1.00 0.00 O ATOM 33 CB VAL A 3 6.503 6.280 -2.300 1.00 0.00 C ATOM 34 CG1 VAL A 3 7.767 6.216 -3.200 1.00 0.00 C ATOM 35 CG2 VAL A 3 5.423 5.328 -2.876 1.00 0.00 C ATOM 0 H VAL A 3 6.026 7.802 -0.536 1.00 0.00 H new ATOM 0 HA VAL A 3 6.150 5.014 -0.509 1.00 0.00 H new ATOM 0 HB VAL A 3 6.173 7.319 -2.292 1.00 0.00 H new ATOM 0 HG11 VAL A 3 7.509 6.529 -4.212 1.00 0.00 H new ATOM 0 HG12 VAL A 3 8.533 6.879 -2.799 1.00 0.00 H new ATOM 0 HG13 VAL A 3 8.147 5.194 -3.222 1.00 0.00 H new ATOM 0 HG21 VAL A 3 5.205 5.606 -3.907 1.00 0.00 H new ATOM 0 HG22 VAL A 3 5.790 4.302 -2.847 1.00 0.00 H new ATOM 0 HG23 VAL A 3 4.514 5.406 -2.279 1.00 0.00 H new ATOM 45 N GLU A 4 9.118 6.072 -0.326 1.00 0.00 N ATOM 46 CA GLU A 4 10.519 5.629 -0.084 1.00 0.00 C ATOM 47 C GLU A 4 10.710 5.487 1.425 1.00 0.00 C ATOM 48 O GLU A 4 11.701 5.920 1.971 1.00 0.00 O ATOM 49 CB GLU A 4 11.459 6.703 -0.729 1.00 0.00 C ATOM 50 CG GLU A 4 12.957 6.303 -0.611 1.00 0.00 C ATOM 51 CD GLU A 4 13.147 4.860 -1.110 1.00 0.00 C ATOM 52 OE1 GLU A 4 13.087 4.676 -2.315 1.00 0.00 O ATOM 53 OE2 GLU A 4 13.333 4.020 -0.245 1.00 0.00 O ATOM 0 H GLU A 4 8.976 7.080 -0.255 1.00 0.00 H new ATOM 0 HA GLU A 4 10.753 4.663 -0.532 1.00 0.00 H new ATOM 0 HB2 GLU A 4 11.198 6.831 -1.780 1.00 0.00 H new ATOM 0 HB3 GLU A 4 11.300 7.665 -0.242 1.00 0.00 H new ATOM 0 HG2 GLU A 4 13.573 6.985 -1.197 1.00 0.00 H new ATOM 0 HG3 GLU A 4 13.286 6.386 0.425 1.00 0.00 H new ATOM 60 N GLN A 5 9.720 4.885 2.048 1.00 0.00 N ATOM 61 CA GLN A 5 9.752 4.643 3.520 1.00 0.00 C ATOM 62 C GLN A 5 9.842 3.118 3.614 1.00 0.00 C ATOM 63 O GLN A 5 10.821 2.598 4.106 1.00 0.00 O ATOM 64 CB GLN A 5 8.459 5.137 4.217 1.00 0.00 C ATOM 65 CG GLN A 5 8.589 4.993 5.752 1.00 0.00 C ATOM 66 CD GLN A 5 9.655 5.934 6.345 1.00 0.00 C ATOM 67 OE1 GLN A 5 10.225 6.845 5.603 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 9.980 5.845 7.512 1.00 0.00 N flip ATOM 0 H GLN A 5 8.877 4.547 1.584 1.00 0.00 H new ATOM 0 HA GLN A 5 10.570 5.172 4.008 1.00 0.00 H new ATOM 0 HB2 GLN A 5 8.273 6.179 3.957 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.604 4.562 3.862 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.625 5.203 6.216 1.00 0.00 H new ATOM 0 HG3 GLN A 5 8.843 3.962 5.997 1.00 0.00 H new ATOM 0 HE21 GLN A 5 9.547 5.141 8.110 1.00 0.00 H new ATOM 0 HE22 GLN A 5 10.685 6.475 7.894 1.00 0.00 H new ATOM 77 N CYS A 6 8.806 2.464 3.132 1.00 0.00 N ATOM 78 CA CYS A 6 8.733 0.958 3.142 1.00 0.00 C ATOM 79 C CYS A 6 10.030 0.256 2.692 1.00 0.00 C ATOM 80 O CYS A 6 10.333 -0.833 3.142 1.00 0.00 O ATOM 81 CB CYS A 6 7.617 0.477 2.221 1.00 0.00 C ATOM 82 SG CYS A 6 5.942 1.107 2.457 1.00 0.00 S ATOM 0 H CYS A 6 7.990 2.919 2.723 1.00 0.00 H new ATOM 0 HA CYS A 6 8.551 0.695 4.184 1.00 0.00 H new ATOM 0 HB2 CYS A 6 7.913 0.710 1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 6 7.572 -0.609 2.300 1.00 0.00 H new ATOM 87 N CYS A 7 10.753 0.904 1.809 1.00 0.00 N ATOM 88 CA CYS A 7 12.028 0.314 1.300 1.00 0.00 C ATOM 89 C CYS A 7 13.171 0.802 2.199 1.00 0.00 C ATOM 90 O CYS A 7 13.658 0.014 2.988 1.00 0.00 O ATOM 91 CB CYS A 7 12.235 0.773 -0.157 1.00 0.00 C ATOM 92 SG CYS A 7 13.746 0.211 -0.982 1.00 0.00 S ATOM 0 H CYS A 7 10.513 1.816 1.420 1.00 0.00 H new ATOM 0 HA CYS A 7 12.000 -0.775 1.320 1.00 0.00 H new ATOM 0 HB2 CYS A 7 11.381 0.435 -0.744 1.00 0.00 H new ATOM 0 HB3 CYS A 7 12.223 1.863 -0.175 1.00 0.00 H new ATOM 97 N THR A 8 13.562 2.051 2.059 1.00 0.00 N ATOM 98 CA THR A 8 14.664 2.657 2.882 1.00 0.00 C ATOM 99 C THR A 8 14.750 2.065 4.298 1.00 0.00 C ATOM 100 O THR A 8 15.780 1.620 4.765 1.00 0.00 O ATOM 101 CB THR A 8 14.433 4.204 2.961 1.00 0.00 C ATOM 102 OG1 THR A 8 15.531 4.661 3.744 1.00 0.00 O ATOM 103 CG2 THR A 8 13.248 4.645 3.817 1.00 0.00 C ATOM 0 H THR A 8 13.148 2.696 1.386 1.00 0.00 H new ATOM 0 HA THR A 8 15.612 2.428 2.395 1.00 0.00 H new ATOM 0 HB THR A 8 14.296 4.567 1.942 1.00 0.00 H new ATOM 0 HG1 THR A 8 15.475 5.634 3.850 1.00 0.00 H new ATOM 0 HG21 THR A 8 13.176 5.733 3.806 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.330 4.216 3.416 1.00 0.00 H new ATOM 0 HG23 THR A 8 13.392 4.302 4.842 1.00 0.00 H new ATOM 111 N SER A 9 13.597 2.111 4.903 1.00 0.00 N ATOM 112 CA SER A 9 13.337 1.629 6.277 1.00 0.00 C ATOM 113 C SER A 9 12.006 0.863 6.121 1.00 0.00 C ATOM 114 O SER A 9 11.819 0.221 5.106 1.00 0.00 O ATOM 115 CB SER A 9 13.243 2.883 7.165 1.00 0.00 C ATOM 116 OG SER A 9 14.474 3.573 6.946 1.00 0.00 O ATOM 0 H SER A 9 12.765 2.496 4.456 1.00 0.00 H new ATOM 0 HA SER A 9 14.087 0.982 6.732 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.388 3.501 6.890 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.119 2.617 8.215 1.00 0.00 H new ATOM 0 HG SER A 9 14.489 4.393 7.482 1.00 0.00 H new ATOM 122 N ILE A 10 11.121 0.922 7.087 1.00 0.00 N ATOM 123 CA ILE A 10 9.812 0.188 6.957 1.00 0.00 C ATOM 124 C ILE A 10 8.630 1.161 7.141 1.00 0.00 C ATOM 125 O ILE A 10 8.789 2.228 7.702 1.00 0.00 O ATOM 126 CB ILE A 10 9.819 -0.955 8.020 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.989 -1.920 7.634 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.464 -1.714 8.007 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.124 -3.091 8.612 1.00 0.00 C ATOM 0 H ILE A 10 11.242 1.442 7.956 1.00 0.00 H new ATOM 0 HA ILE A 10 9.692 -0.244 5.964 1.00 0.00 H new ATOM 0 HB ILE A 10 9.958 -0.555 9.024 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.821 -2.307 6.629 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.924 -1.361 7.609 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.484 -2.508 8.754 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.656 -1.020 8.238 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.299 -2.148 7.021 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.949 -3.732 8.301 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.320 -2.708 9.614 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.199 -3.668 8.618 1.00 0.00 H new ATOM 141 N CYS A 11 7.481 0.748 6.658 1.00 0.00 N ATOM 142 CA CYS A 11 6.228 1.573 6.748 1.00 0.00 C ATOM 143 C CYS A 11 5.087 0.858 7.502 1.00 0.00 C ATOM 144 O CYS A 11 5.287 -0.171 8.118 1.00 0.00 O ATOM 145 CB CYS A 11 5.769 1.901 5.328 1.00 0.00 C ATOM 146 SG CYS A 11 5.321 0.498 4.276 1.00 0.00 S ATOM 0 H CYS A 11 7.355 -0.151 6.192 1.00 0.00 H new ATOM 0 HA CYS A 11 6.461 2.475 7.314 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.908 2.566 5.394 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.565 2.458 4.833 1.00 0.00 H new ATOM 151 N SER A 12 3.918 1.450 7.414 1.00 0.00 N ATOM 152 CA SER A 12 2.684 0.916 8.074 1.00 0.00 C ATOM 153 C SER A 12 1.654 0.510 7.008 1.00 0.00 C ATOM 154 O SER A 12 1.992 0.266 5.866 1.00 0.00 O ATOM 155 CB SER A 12 2.104 2.020 9.000 1.00 0.00 C ATOM 156 OG SER A 12 1.587 3.032 8.141 1.00 0.00 O ATOM 0 H SER A 12 3.765 2.313 6.892 1.00 0.00 H new ATOM 0 HA SER A 12 2.926 0.033 8.666 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.320 1.617 9.642 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.876 2.423 9.655 1.00 0.00 H new ATOM 0 HG SER A 12 1.205 3.756 8.681 1.00 0.00 H new ATOM 162 N LEU A 13 0.425 0.462 7.450 1.00 0.00 N ATOM 163 CA LEU A 13 -0.727 0.091 6.577 1.00 0.00 C ATOM 164 C LEU A 13 -1.464 1.349 6.079 1.00 0.00 C ATOM 165 O LEU A 13 -2.365 1.244 5.269 1.00 0.00 O ATOM 166 CB LEU A 13 -1.719 -0.808 7.374 1.00 0.00 C ATOM 167 CG LEU A 13 -2.184 -0.142 8.718 1.00 0.00 C ATOM 168 CD1 LEU A 13 -3.612 -0.632 9.058 1.00 0.00 C ATOM 169 CD2 LEU A 13 -1.276 -0.610 9.886 1.00 0.00 C ATOM 0 H LEU A 13 0.165 0.672 8.414 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.344 -0.454 5.714 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.591 -1.019 6.755 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.244 -1.765 7.591 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.141 0.940 8.597 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.942 -0.174 9.990 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.294 -0.352 8.255 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.608 -1.716 9.169 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.607 -0.143 10.814 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.338 -1.694 9.983 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.244 -0.323 9.683 1.00 0.00 H new ATOM 181 N TYR A 14 -1.053 2.494 6.572 1.00 0.00 N ATOM 182 CA TYR A 14 -1.684 3.789 6.173 1.00 0.00 C ATOM 183 C TYR A 14 -0.721 4.567 5.272 1.00 0.00 C ATOM 184 O TYR A 14 -1.169 5.209 4.345 1.00 0.00 O ATOM 185 CB TYR A 14 -2.005 4.617 7.436 1.00 0.00 C ATOM 186 CG TYR A 14 -2.555 5.980 6.982 1.00 0.00 C ATOM 187 CD1 TYR A 14 -3.766 6.058 6.326 1.00 0.00 C ATOM 188 CD2 TYR A 14 -1.837 7.138 7.206 1.00 0.00 C ATOM 189 CE1 TYR A 14 -4.253 7.273 5.898 1.00 0.00 C ATOM 190 CE2 TYR A 14 -2.324 8.355 6.778 1.00 0.00 C ATOM 191 CZ TYR A 14 -3.535 8.427 6.121 1.00 0.00 C ATOM 192 OH TYR A 14 -4.024 9.639 5.681 1.00 0.00 O ATOM 0 H TYR A 14 -0.293 2.585 7.246 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.608 3.594 5.629 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.736 4.098 8.056 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.109 4.750 8.043 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.337 5.159 6.147 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.888 7.090 7.720 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.202 7.321 5.385 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.755 9.255 6.958 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.395 10.352 5.920 1.00 0.00 H new ATOM 202 N GLN A 15 0.565 4.535 5.549 1.00 0.00 N ATOM 203 CA GLN A 15 1.529 5.283 4.662 1.00 0.00 C ATOM 204 C GLN A 15 1.171 4.773 3.255 1.00 0.00 C ATOM 205 O GLN A 15 0.738 5.515 2.403 1.00 0.00 O ATOM 206 CB GLN A 15 2.966 4.912 5.096 1.00 0.00 C ATOM 207 CG GLN A 15 3.211 5.439 6.529 1.00 0.00 C ATOM 208 CD GLN A 15 3.091 6.970 6.538 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.910 7.675 5.981 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.082 7.520 7.155 1.00 0.00 N ATOM 0 H GLN A 15 0.985 4.036 6.333 1.00 0.00 H new ATOM 0 HA GLN A 15 1.470 6.370 4.709 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.102 3.831 5.064 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.691 5.345 4.407 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.487 5.003 7.217 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.200 5.139 6.874 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.391 6.935 7.625 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.984 8.535 7.168 1.00 0.00 H new ATOM 219 N LEU A 16 1.377 3.502 3.060 1.00 0.00 N ATOM 220 CA LEU A 16 1.058 2.832 1.759 1.00 0.00 C ATOM 221 C LEU A 16 -0.319 3.228 1.192 1.00 0.00 C ATOM 222 O LEU A 16 -0.463 3.478 0.010 1.00 0.00 O ATOM 223 CB LEU A 16 1.075 1.312 1.929 1.00 0.00 C ATOM 224 CG LEU A 16 1.858 0.785 0.712 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.331 0.679 1.087 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.345 -0.543 0.288 1.00 0.00 C ATOM 0 H LEU A 16 1.765 2.877 3.767 1.00 0.00 H new ATOM 0 HA LEU A 16 1.825 3.163 1.059 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.557 1.024 2.863 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.064 0.906 1.954 1.00 0.00 H new ATOM 0 HG LEU A 16 1.732 1.475 -0.122 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.898 0.307 0.234 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.706 1.662 1.370 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.444 -0.008 1.926 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.913 -0.895 -0.573 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.452 -1.253 1.108 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.293 -0.457 0.017 1.00 0.00 H new ATOM 238 N GLU A 17 -1.286 3.252 2.075 1.00 0.00 N ATOM 239 CA GLU A 17 -2.701 3.619 1.715 1.00 0.00 C ATOM 240 C GLU A 17 -2.719 4.867 0.808 1.00 0.00 C ATOM 241 O GLU A 17 -3.581 5.030 -0.034 1.00 0.00 O ATOM 242 CB GLU A 17 -3.479 3.863 3.029 1.00 0.00 C ATOM 243 CG GLU A 17 -4.978 4.025 2.763 1.00 0.00 C ATOM 244 CD GLU A 17 -5.733 4.135 4.103 1.00 0.00 C ATOM 245 OE1 GLU A 17 -5.671 3.169 4.850 1.00 0.00 O ATOM 246 OE2 GLU A 17 -6.332 5.178 4.308 1.00 0.00 O ATOM 0 H GLU A 17 -1.154 3.026 3.061 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.175 2.812 1.156 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.316 3.029 3.711 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.096 4.757 3.521 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.156 4.915 2.160 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.350 3.174 2.193 1.00 0.00 H new ATOM 253 N ASN A 18 -1.734 5.697 1.039 1.00 0.00 N ATOM 254 CA ASN A 18 -1.544 6.961 0.281 1.00 0.00 C ATOM 255 C ASN A 18 -0.669 6.647 -0.939 1.00 0.00 C ATOM 256 O ASN A 18 -0.998 7.094 -2.021 1.00 0.00 O ATOM 257 CB ASN A 18 -0.872 7.990 1.208 1.00 0.00 C ATOM 258 CG ASN A 18 -1.893 8.535 2.219 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.559 9.519 1.964 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.065 7.944 3.370 1.00 0.00 N ATOM 0 H ASN A 18 -1.025 5.538 1.755 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.491 7.378 -0.060 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.038 7.526 1.735 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.460 8.809 0.618 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.747 8.310 4.034 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.517 7.117 3.605 1.00 0.00 H new ATOM 267 N TYR A 19 0.401 5.909 -0.719 1.00 0.00 N ATOM 268 CA TYR A 19 1.357 5.507 -1.833 1.00 0.00 C ATOM 269 C TYR A 19 0.590 5.344 -3.163 1.00 0.00 C ATOM 270 O TYR A 19 0.974 5.894 -4.175 1.00 0.00 O ATOM 271 CB TYR A 19 2.092 4.118 -1.593 1.00 0.00 C ATOM 272 CG TYR A 19 3.202 4.084 -0.546 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.150 4.873 0.565 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.254 3.199 -0.691 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.111 4.792 1.530 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.232 3.114 0.273 1.00 0.00 C ATOM 277 CZ TYR A 19 5.166 3.914 1.396 1.00 0.00 C ATOM 278 OH TYR A 19 6.154 3.836 2.352 1.00 0.00 O ATOM 0 H TYR A 19 0.664 5.557 0.202 1.00 0.00 H new ATOM 0 HA TYR A 19 2.098 6.306 -1.857 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.339 3.383 -1.310 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.515 3.792 -2.543 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.336 5.573 0.683 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.309 2.570 -1.567 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.045 5.420 2.406 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.052 2.421 0.151 1.00 0.00 H new ATOM 0 HH TYR A 19 6.066 2.994 2.845 1.00 0.00 H new ATOM 288 N CYS A 20 -0.461 4.564 -3.041 1.00 0.00 N ATOM 289 CA CYS A 20 -1.448 4.180 -4.103 1.00 0.00 C ATOM 290 C CYS A 20 -1.446 4.829 -5.498 1.00 0.00 C ATOM 291 O CYS A 20 -0.950 5.909 -5.748 1.00 0.00 O ATOM 292 CB CYS A 20 -2.862 4.366 -3.507 1.00 0.00 C ATOM 293 SG CYS A 20 -3.565 3.086 -2.440 1.00 0.00 S ATOM 0 H CYS A 20 -0.691 4.135 -2.145 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.124 3.167 -4.340 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.855 5.296 -2.938 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.550 4.508 -4.341 1.00 0.00 H new ATOM 365 N GLN B 4 8.897 -6.210 8.035 1.00 0.00 N ATOM 366 CA GLN B 4 10.017 -6.363 7.060 1.00 0.00 C ATOM 367 C GLN B 4 9.942 -5.251 5.995 1.00 0.00 C ATOM 368 O GLN B 4 9.153 -4.332 6.097 1.00 0.00 O ATOM 369 CB GLN B 4 9.854 -7.797 6.476 1.00 0.00 C ATOM 370 CG GLN B 4 11.091 -8.355 5.728 1.00 0.00 C ATOM 371 CD GLN B 4 12.357 -8.250 6.597 1.00 0.00 C ATOM 372 OE1 GLN B 4 12.991 -7.215 6.673 1.00 0.00 O ATOM 373 NE2 GLN B 4 12.756 -9.296 7.270 1.00 0.00 N ATOM 0 HA GLN B 4 11.004 -6.257 7.511 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.606 -8.477 7.291 1.00 0.00 H new ATOM 0 HB3 GLN B 4 9.006 -7.798 5.791 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.917 -9.396 5.457 1.00 0.00 H new ATOM 0 HG3 GLN B 4 11.237 -7.804 4.799 1.00 0.00 H new ATOM 0 HE21 GLN B 4 12.232 -10.169 7.214 1.00 0.00 H new ATOM 0 HE22 GLN B 4 13.592 -9.240 7.852 1.00 0.00 H new ATOM 382 N HIS B 5 10.778 -5.387 5.001 1.00 0.00 N ATOM 383 CA HIS B 5 10.866 -4.425 3.874 1.00 0.00 C ATOM 384 C HIS B 5 10.103 -4.998 2.687 1.00 0.00 C ATOM 385 O HIS B 5 9.983 -6.194 2.507 1.00 0.00 O ATOM 386 CB HIS B 5 12.325 -4.227 3.450 1.00 0.00 C ATOM 387 CG HIS B 5 13.130 -3.578 4.567 1.00 0.00 C ATOM 388 ND1 HIS B 5 12.977 -2.363 4.971 1.00 0.00 N ATOM 389 CD2 HIS B 5 14.143 -4.086 5.360 1.00 0.00 C ATOM 390 CE1 HIS B 5 13.814 -2.121 5.929 1.00 0.00 C ATOM 391 NE2 HIS B 5 14.559 -3.163 6.204 1.00 0.00 N ATOM 0 H HIS B 5 11.433 -6.166 4.926 1.00 0.00 H new ATOM 0 HA HIS B 5 10.448 -3.470 4.191 1.00 0.00 H new ATOM 0 HB2 HIS B 5 12.766 -5.189 3.189 1.00 0.00 H new ATOM 0 HB3 HIS B 5 12.367 -3.604 2.556 1.00 0.00 H new ATOM 0 HD1 HIS B 5 12.302 -1.697 4.595 1.00 0.00 H new ATOM 0 HD2 HIS B 5 14.535 -5.090 5.297 1.00 0.00 H new ATOM 0 HE1 HIS B 5 13.889 -1.173 6.441 1.00 0.00 H new ATOM 399 N LEU B 6 9.616 -4.070 1.922 1.00 0.00 N ATOM 400 CA LEU B 6 8.829 -4.373 0.687 1.00 0.00 C ATOM 401 C LEU B 6 9.376 -3.554 -0.486 1.00 0.00 C ATOM 402 O LEU B 6 8.703 -2.678 -0.993 1.00 0.00 O ATOM 403 CB LEU B 6 7.334 -4.035 0.957 1.00 0.00 C ATOM 404 CG LEU B 6 6.690 -5.105 1.882 1.00 0.00 C ATOM 405 CD1 LEU B 6 5.309 -4.602 2.340 1.00 0.00 C ATOM 406 CD2 LEU B 6 6.477 -6.426 1.096 1.00 0.00 C ATOM 0 H LEU B 6 9.732 -3.073 2.104 1.00 0.00 H new ATOM 0 HA LEU B 6 8.914 -5.429 0.429 1.00 0.00 H new ATOM 0 HB2 LEU B 6 7.256 -3.051 1.420 1.00 0.00 H new ATOM 0 HB3 LEU B 6 6.790 -3.987 0.014 1.00 0.00 H new ATOM 0 HG LEU B 6 7.347 -5.279 2.734 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.848 -5.346 2.990 1.00 0.00 H new ATOM 0 HD12 LEU B 6 5.425 -3.666 2.886 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.674 -4.438 1.469 1.00 0.00 H new ATOM 0 HD21 LEU B 6 6.025 -7.171 1.751 1.00 0.00 H new ATOM 0 HD22 LEU B 6 5.818 -6.242 0.247 1.00 0.00 H new ATOM 0 HD23 LEU B 6 7.438 -6.794 0.736 1.00 0.00 H new ATOM 418 N CYS B 7 10.585 -3.864 -0.888 1.00 0.00 N ATOM 419 CA CYS B 7 11.220 -3.126 -2.029 1.00 0.00 C ATOM 420 C CYS B 7 11.519 -4.088 -3.192 1.00 0.00 C ATOM 421 O CYS B 7 11.681 -5.276 -2.990 1.00 0.00 O ATOM 422 CB CYS B 7 12.524 -2.490 -1.531 1.00 0.00 C ATOM 423 SG CYS B 7 13.123 -1.044 -2.438 1.00 0.00 S ATOM 0 H CYS B 7 11.162 -4.597 -0.475 1.00 0.00 H new ATOM 0 HA CYS B 7 10.539 -2.355 -2.390 1.00 0.00 H new ATOM 0 HB2 CYS B 7 12.386 -2.204 -0.488 1.00 0.00 H new ATOM 0 HB3 CYS B 7 13.304 -3.252 -1.552 1.00 0.00 H new ATOM 428 N GLY B 8 11.578 -3.530 -4.378 1.00 0.00 N ATOM 429 CA GLY B 8 11.865 -4.328 -5.614 1.00 0.00 C ATOM 430 C GLY B 8 10.570 -4.655 -6.366 1.00 0.00 C ATOM 431 O GLY B 8 10.362 -5.795 -6.730 1.00 0.00 O ATOM 0 H GLY B 8 11.436 -2.534 -4.545 1.00 0.00 H new ATOM 0 HA2 GLY B 8 12.537 -3.769 -6.265 1.00 0.00 H new ATOM 0 HA3 GLY B 8 12.377 -5.252 -5.345 1.00 0.00 H new ATOM 435 N SER B 9 9.759 -3.637 -6.554 1.00 0.00 N ATOM 436 CA SER B 9 8.425 -3.700 -7.264 1.00 0.00 C ATOM 437 C SER B 9 7.364 -3.863 -6.190 1.00 0.00 C ATOM 438 O SER B 9 6.283 -3.317 -6.301 1.00 0.00 O ATOM 439 CB SER B 9 8.314 -4.907 -8.256 1.00 0.00 C ATOM 440 OG SER B 9 7.076 -4.704 -8.928 1.00 0.00 O ATOM 0 H SER B 9 9.982 -2.699 -6.221 1.00 0.00 H new ATOM 0 HA SER B 9 8.303 -2.792 -7.854 1.00 0.00 H new ATOM 0 HB2 SER B 9 9.148 -4.922 -8.957 1.00 0.00 H new ATOM 0 HB3 SER B 9 8.326 -5.859 -7.725 1.00 0.00 H new ATOM 0 HG SER B 9 6.465 -5.440 -8.717 1.00 0.00 H new ATOM 446 N HIS B 10 7.729 -4.642 -5.196 1.00 0.00 N ATOM 447 CA HIS B 10 6.847 -4.936 -4.019 1.00 0.00 C ATOM 448 C HIS B 10 6.006 -3.692 -3.725 1.00 0.00 C ATOM 449 O HIS B 10 4.799 -3.774 -3.622 1.00 0.00 O ATOM 450 CB HIS B 10 7.731 -5.287 -2.815 1.00 0.00 C ATOM 451 CG HIS B 10 8.480 -6.595 -3.087 1.00 0.00 C ATOM 452 ND1 HIS B 10 9.325 -6.785 -4.047 1.00 0.00 N ATOM 453 CD2 HIS B 10 8.437 -7.809 -2.425 1.00 0.00 C ATOM 454 CE1 HIS B 10 9.773 -7.997 -3.999 1.00 0.00 C ATOM 455 NE2 HIS B 10 9.249 -8.671 -3.006 1.00 0.00 N ATOM 0 H HIS B 10 8.638 -5.103 -5.153 1.00 0.00 H new ATOM 0 HA HIS B 10 6.185 -5.777 -4.226 1.00 0.00 H new ATOM 0 HB2 HIS B 10 8.442 -4.482 -2.627 1.00 0.00 H new ATOM 0 HB3 HIS B 10 7.118 -5.387 -1.919 1.00 0.00 H new ATOM 0 HD2 HIS B 10 7.827 -8.020 -1.559 1.00 0.00 H new ATOM 0 HE1 HIS B 10 10.492 -8.404 -4.694 1.00 0.00 H new ATOM 0 HE2 HIS B 10 9.428 -9.640 -2.742 1.00 0.00 H new ATOM 463 N LEU B 11 6.715 -2.587 -3.609 1.00 0.00 N ATOM 464 CA LEU B 11 6.090 -1.256 -3.334 1.00 0.00 C ATOM 465 C LEU B 11 4.900 -1.062 -4.287 1.00 0.00 C ATOM 466 O LEU B 11 3.764 -1.155 -3.866 1.00 0.00 O ATOM 467 CB LEU B 11 7.106 -0.099 -3.587 1.00 0.00 C ATOM 468 CG LEU B 11 8.356 -0.165 -2.685 1.00 0.00 C ATOM 469 CD1 LEU B 11 9.348 0.930 -3.144 1.00 0.00 C ATOM 470 CD2 LEU B 11 7.974 0.112 -1.220 1.00 0.00 C ATOM 0 H LEU B 11 7.731 -2.558 -3.697 1.00 0.00 H new ATOM 0 HA LEU B 11 5.772 -1.232 -2.292 1.00 0.00 H new ATOM 0 HB2 LEU B 11 7.420 -0.124 -4.631 1.00 0.00 H new ATOM 0 HB3 LEU B 11 6.604 0.855 -3.428 1.00 0.00 H new ATOM 0 HG LEU B 11 8.801 -1.157 -2.760 1.00 0.00 H new ATOM 0 HD11 LEU B 11 10.239 0.899 -2.517 1.00 0.00 H new ATOM 0 HD12 LEU B 11 9.628 0.755 -4.183 1.00 0.00 H new ATOM 0 HD13 LEU B 11 8.876 1.909 -3.056 1.00 0.00 H new ATOM 0 HD21 LEU B 11 8.866 0.062 -0.596 1.00 0.00 H new ATOM 0 HD22 LEU B 11 7.531 1.105 -1.141 1.00 0.00 H new ATOM 0 HD23 LEU B 11 7.254 -0.634 -0.884 1.00 0.00 H new ATOM 482 N VAL B 12 5.236 -0.808 -5.534 1.00 0.00 N ATOM 483 CA VAL B 12 4.249 -0.578 -6.643 1.00 0.00 C ATOM 484 C VAL B 12 2.963 -1.363 -6.491 1.00 0.00 C ATOM 485 O VAL B 12 1.881 -0.822 -6.565 1.00 0.00 O ATOM 486 CB VAL B 12 4.879 -0.967 -8.020 1.00 0.00 C ATOM 487 CG1 VAL B 12 3.926 -0.608 -9.184 1.00 0.00 C ATOM 488 CG2 VAL B 12 6.214 -0.264 -8.249 1.00 0.00 C ATOM 0 H VAL B 12 6.207 -0.748 -5.841 1.00 0.00 H new ATOM 0 HA VAL B 12 4.006 0.483 -6.594 1.00 0.00 H new ATOM 0 HB VAL B 12 5.044 -2.044 -7.995 1.00 0.00 H new ATOM 0 HG11 VAL B 12 4.387 -0.888 -10.131 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.986 -1.147 -9.064 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.732 0.465 -9.178 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.620 -0.560 -9.216 1.00 0.00 H new ATOM 0 HG22 VAL B 12 6.064 0.816 -8.233 1.00 0.00 H new ATOM 0 HG23 VAL B 12 6.913 -0.545 -7.461 1.00 0.00 H new ATOM 498 N GLU B 13 3.140 -2.634 -6.274 1.00 0.00 N ATOM 499 CA GLU B 13 1.958 -3.518 -6.121 1.00 0.00 C ATOM 500 C GLU B 13 1.214 -3.345 -4.808 1.00 0.00 C ATOM 501 O GLU B 13 0.044 -3.041 -4.853 1.00 0.00 O ATOM 502 CB GLU B 13 2.414 -4.981 -6.263 1.00 0.00 C ATOM 503 CG GLU B 13 3.297 -5.142 -7.543 1.00 0.00 C ATOM 504 CD GLU B 13 3.902 -6.556 -7.695 1.00 0.00 C ATOM 505 OE1 GLU B 13 3.580 -7.431 -6.906 1.00 0.00 O ATOM 506 OE2 GLU B 13 4.680 -6.678 -8.628 1.00 0.00 O ATOM 0 H GLU B 13 4.046 -3.095 -6.197 1.00 0.00 H new ATOM 0 HA GLU B 13 1.253 -3.236 -6.903 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.979 -5.282 -5.381 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.546 -5.637 -6.325 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.694 -4.916 -8.423 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.104 -4.410 -7.513 1.00 0.00 H new ATOM 513 N ALA B 14 1.878 -3.533 -3.697 1.00 0.00 N ATOM 514 CA ALA B 14 1.218 -3.383 -2.362 1.00 0.00 C ATOM 515 C ALA B 14 0.383 -2.099 -2.281 1.00 0.00 C ATOM 516 O ALA B 14 -0.754 -2.112 -1.851 1.00 0.00 O ATOM 517 CB ALA B 14 2.320 -3.391 -1.291 1.00 0.00 C ATOM 0 H ALA B 14 2.865 -3.788 -3.656 1.00 0.00 H new ATOM 0 HA ALA B 14 0.525 -4.209 -2.201 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.869 -3.283 -0.304 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.867 -4.333 -1.339 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.006 -2.563 -1.469 1.00 0.00 H new ATOM 523 N LEU B 15 0.977 -1.016 -2.710 1.00 0.00 N ATOM 524 CA LEU B 15 0.265 0.293 -2.681 1.00 0.00 C ATOM 525 C LEU B 15 -0.858 0.257 -3.698 1.00 0.00 C ATOM 526 O LEU B 15 -1.934 0.754 -3.423 1.00 0.00 O ATOM 527 CB LEU B 15 1.328 1.402 -2.958 1.00 0.00 C ATOM 528 CG LEU B 15 2.090 1.279 -4.283 1.00 0.00 C ATOM 529 CD1 LEU B 15 1.386 2.120 -5.339 1.00 0.00 C ATOM 530 CD2 LEU B 15 3.539 1.824 -4.122 1.00 0.00 C ATOM 0 H LEU B 15 1.927 -0.983 -3.080 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.199 0.506 -1.718 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.829 2.371 -2.936 1.00 0.00 H new ATOM 0 HB3 LEU B 15 2.051 1.397 -2.143 1.00 0.00 H new ATOM 0 HG LEU B 15 2.120 0.229 -4.576 1.00 0.00 H new ATOM 0 HD11 LEU B 15 1.921 2.039 -6.285 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.365 1.762 -5.468 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.368 3.162 -5.021 1.00 0.00 H new ATOM 0 HD21 LEU B 15 4.070 1.731 -5.069 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.503 2.873 -3.828 1.00 0.00 H new ATOM 0 HD23 LEU B 15 4.061 1.250 -3.356 1.00 0.00 H new ATOM 542 N TYR B 16 -0.607 -0.338 -4.836 1.00 0.00 N ATOM 543 CA TYR B 16 -1.697 -0.389 -5.843 1.00 0.00 C ATOM 544 C TYR B 16 -2.628 -1.544 -5.472 1.00 0.00 C ATOM 545 O TYR B 16 -3.580 -1.749 -6.190 1.00 0.00 O ATOM 546 CB TYR B 16 -1.054 -0.570 -7.281 1.00 0.00 C ATOM 547 CG TYR B 16 -0.697 -1.973 -7.851 1.00 0.00 C ATOM 548 CD1 TYR B 16 -1.320 -3.175 -7.549 1.00 0.00 C ATOM 549 CD2 TYR B 16 0.339 -2.006 -8.769 1.00 0.00 C ATOM 550 CE1 TYR B 16 -0.933 -4.345 -8.131 1.00 0.00 C ATOM 551 CE2 TYR B 16 0.741 -3.183 -9.360 1.00 0.00 C ATOM 552 CZ TYR B 16 0.104 -4.371 -9.046 1.00 0.00 C ATOM 553 OH TYR B 16 0.498 -5.557 -9.633 1.00 0.00 O ATOM 0 H TYR B 16 0.275 -0.776 -5.102 1.00 0.00 H new ATOM 0 HA TYR B 16 -2.282 0.531 -5.858 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.737 -0.106 -7.992 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -0.136 0.017 -7.291 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.131 -3.184 -6.836 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.844 -1.087 -9.028 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.442 -5.262 -7.875 1.00 0.00 H new ATOM 0 HE2 TYR B 16 1.555 -3.179 -10.070 1.00 0.00 H new ATOM 0 HH TYR B 16 1.240 -5.386 -10.250 1.00 0.00 H new ATOM 563 N LEU B 17 -2.346 -2.245 -4.387 1.00 0.00 N ATOM 564 CA LEU B 17 -3.194 -3.400 -3.934 1.00 0.00 C ATOM 565 C LEU B 17 -4.225 -2.796 -2.974 1.00 0.00 C ATOM 566 O LEU B 17 -5.393 -3.139 -3.057 1.00 0.00 O ATOM 567 CB LEU B 17 -2.303 -4.443 -3.213 1.00 0.00 C ATOM 568 CG LEU B 17 -2.785 -5.884 -3.528 1.00 0.00 C ATOM 569 CD1 LEU B 17 -1.844 -6.905 -2.855 1.00 0.00 C ATOM 570 CD2 LEU B 17 -4.216 -6.111 -3.022 1.00 0.00 C ATOM 0 H LEU B 17 -1.544 -2.057 -3.786 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.683 -3.913 -4.762 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.266 -4.323 -3.528 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -2.331 -4.271 -2.137 1.00 0.00 H new ATOM 0 HG LEU B 17 -2.772 -6.017 -4.610 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -2.185 -7.916 -3.078 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.831 -6.772 -3.235 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.850 -6.750 -1.776 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -4.528 -7.129 -3.256 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -4.248 -5.961 -1.943 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -4.890 -5.405 -3.507 1.00 0.00 H new ATOM 582 N VAL B 18 -3.762 -1.934 -2.084 1.00 0.00 N ATOM 583 CA VAL B 18 -4.700 -1.264 -1.114 1.00 0.00 C ATOM 584 C VAL B 18 -5.770 -0.681 -2.057 1.00 0.00 C ATOM 585 O VAL B 18 -6.956 -0.741 -1.807 1.00 0.00 O ATOM 586 CB VAL B 18 -4.003 -0.094 -0.329 1.00 0.00 C ATOM 587 CG1 VAL B 18 -5.079 0.640 0.507 1.00 0.00 C ATOM 588 CG2 VAL B 18 -2.935 -0.609 0.667 1.00 0.00 C ATOM 0 H VAL B 18 -2.782 -1.669 -1.990 1.00 0.00 H new ATOM 0 HA VAL B 18 -5.074 -1.947 -0.352 1.00 0.00 H new ATOM 0 HB VAL B 18 -3.521 0.552 -1.063 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -4.615 1.457 1.060 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -5.845 1.040 -0.157 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -5.535 -0.060 1.207 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -2.482 0.237 1.185 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -3.405 -1.270 1.395 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -2.165 -1.156 0.124 1.00 0.00 H new ATOM 598 N CYS B 19 -5.246 -0.134 -3.128 1.00 0.00 N ATOM 599 CA CYS B 19 -6.080 0.488 -4.197 1.00 0.00 C ATOM 600 C CYS B 19 -5.992 -0.394 -5.473 1.00 0.00 C ATOM 601 O CYS B 19 -5.803 0.089 -6.574 1.00 0.00 O ATOM 602 CB CYS B 19 -5.532 1.883 -4.452 1.00 0.00 C ATOM 603 SG CYS B 19 -5.491 3.031 -3.052 1.00 0.00 S ATOM 0 H CYS B 19 -4.243 -0.094 -3.307 1.00 0.00 H new ATOM 0 HA CYS B 19 -7.128 0.560 -3.905 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -4.516 1.781 -4.834 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -6.126 2.339 -5.244 1.00 0.00 H new