USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 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 12 SER OG : rot 65:sc= 0.667 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.948 K(o=1.6,f=-1.6!) USER MOD Single : A 5 GLN : amide:sc= -2.53! C(o=-2.5!,f=-12!) USER MOD Single : A 8 THR OG1 : rot 127:sc= 0.631! USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.219 K(o=-0.22,f=-1.6!) USER MOD Single : B 4 GLN : amide:sc= -0.209 K(o=-0.21,f=-3!) USER MOD Single : B 5 HIS : no HD1:sc= -1.25 K(o=-1.3,f=-2.3!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.788 5.359 -0.711 1.00 0.00 N ATOM 11 CA ILE A 2 -3.709 4.886 -1.635 1.00 0.00 C ATOM 12 C ILE A 2 -3.486 5.915 -2.745 1.00 0.00 C ATOM 13 O ILE A 2 -2.446 6.539 -2.829 1.00 0.00 O ATOM 14 CB ILE A 2 -4.107 3.544 -2.261 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.964 2.441 -1.218 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.188 3.246 -3.438 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.526 2.422 -0.704 1.00 0.00 C ATOM 0 HA ILE A 2 -2.788 4.761 -1.065 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.140 3.591 -2.606 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.656 2.612 -0.393 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.220 1.476 -1.654 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.468 2.292 -3.886 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.281 4.037 -4.182 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.156 3.195 -3.090 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.417 1.635 0.042 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.845 2.232 -1.534 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.288 3.385 -0.253 1.00 0.00 H new ATOM 29 N VAL A 3 -4.459 6.098 -3.597 1.00 0.00 N ATOM 30 CA VAL A 3 -4.314 7.091 -4.705 1.00 0.00 C ATOM 31 C VAL A 3 -3.833 8.426 -4.144 1.00 0.00 C ATOM 32 O VAL A 3 -3.379 9.286 -4.870 1.00 0.00 O ATOM 33 CB VAL A 3 -5.664 7.307 -5.396 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.431 7.832 -6.814 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.427 5.985 -5.468 1.00 0.00 C ATOM 0 H VAL A 3 -5.350 5.602 -3.575 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.590 6.707 -5.423 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.247 8.030 -4.826 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.391 7.986 -7.307 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.891 8.778 -6.768 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.845 7.107 -7.379 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.386 6.145 -5.960 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.844 5.259 -6.035 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.595 5.607 -4.460 1.00 0.00 H new ATOM 45 N GLU A 4 -3.950 8.622 -2.862 1.00 0.00 N ATOM 46 CA GLU A 4 -3.512 9.914 -2.270 1.00 0.00 C ATOM 47 C GLU A 4 -2.218 9.722 -1.463 1.00 0.00 C ATOM 48 O GLU A 4 -1.626 10.676 -0.997 1.00 0.00 O ATOM 49 CB GLU A 4 -4.625 10.445 -1.360 1.00 0.00 C ATOM 50 CG GLU A 4 -4.213 11.791 -0.762 1.00 0.00 C ATOM 51 CD GLU A 4 -4.058 12.818 -1.883 1.00 0.00 C ATOM 52 OE1 GLU A 4 -5.038 13.467 -2.208 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.961 12.937 -2.399 1.00 0.00 O ATOM 0 H GLU A 4 -4.329 7.945 -2.200 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.314 10.630 -3.067 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.548 10.557 -1.928 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.827 9.730 -0.563 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.963 12.128 -0.046 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.275 11.687 -0.216 1.00 0.00 H new ATOM 60 N GLN A 5 -1.775 8.505 -1.272 1.00 0.00 N ATOM 61 CA GLN A 5 -0.532 8.295 -0.467 1.00 0.00 C ATOM 62 C GLN A 5 0.687 8.074 -1.370 1.00 0.00 C ATOM 63 O GLN A 5 1.500 8.959 -1.535 1.00 0.00 O ATOM 64 CB GLN A 5 -0.711 7.087 0.451 1.00 0.00 C ATOM 65 CG GLN A 5 0.315 7.159 1.585 1.00 0.00 C ATOM 66 CD GLN A 5 0.190 5.916 2.468 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.983 5.001 2.365 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.778 5.845 3.340 1.00 0.00 N ATOM 0 H GLN A 5 -2.213 7.657 -1.633 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.359 9.192 0.127 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.722 7.072 0.859 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.582 6.164 -0.114 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.322 7.226 1.174 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.153 8.058 2.180 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.444 6.613 3.427 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.869 5.022 3.935 1.00 0.00 H new ATOM 77 N CYS A 6 0.839 6.906 -1.945 1.00 0.00 N ATOM 78 CA CYS A 6 2.037 6.668 -2.814 1.00 0.00 C ATOM 79 C CYS A 6 1.941 7.534 -4.069 1.00 0.00 C ATOM 80 O CYS A 6 2.870 7.607 -4.851 1.00 0.00 O ATOM 81 CB CYS A 6 2.157 5.203 -3.242 1.00 0.00 C ATOM 82 SG CYS A 6 1.366 4.098 -2.054 1.00 0.00 S ATOM 0 H CYS A 6 0.198 6.118 -1.854 1.00 0.00 H new ATOM 0 HA CYS A 6 2.918 6.928 -2.228 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.700 5.071 -4.223 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.209 4.937 -3.342 1.00 0.00 H new ATOM 87 N CYS A 7 0.831 8.193 -4.265 1.00 0.00 N ATOM 88 CA CYS A 7 0.679 9.072 -5.458 1.00 0.00 C ATOM 89 C CYS A 7 1.218 10.449 -5.083 1.00 0.00 C ATOM 90 O CYS A 7 2.167 10.945 -5.655 1.00 0.00 O ATOM 91 CB CYS A 7 -0.803 9.206 -5.810 1.00 0.00 C ATOM 92 SG CYS A 7 -1.231 8.163 -7.224 1.00 0.00 S ATOM 0 H CYS A 7 0.020 8.160 -3.647 1.00 0.00 H new ATOM 0 HA CYS A 7 1.215 8.654 -6.310 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.411 8.926 -4.950 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.033 10.247 -6.038 1.00 0.00 H new ATOM 97 N THR A 8 0.617 11.053 -4.095 1.00 0.00 N ATOM 98 CA THR A 8 1.078 12.384 -3.628 1.00 0.00 C ATOM 99 C THR A 8 2.400 12.187 -2.887 1.00 0.00 C ATOM 100 O THR A 8 3.382 12.855 -3.148 1.00 0.00 O ATOM 101 CB THR A 8 0.021 12.970 -2.683 1.00 0.00 C ATOM 102 OG1 THR A 8 -1.010 13.570 -3.455 1.00 0.00 O ATOM 103 CG2 THR A 8 0.651 14.027 -1.773 1.00 0.00 C ATOM 0 H THR A 8 -0.183 10.674 -3.588 1.00 0.00 H new ATOM 0 HA THR A 8 1.221 13.069 -4.464 1.00 0.00 H new ATOM 0 HB THR A 8 -0.389 12.171 -2.066 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.878 13.207 -3.180 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.110 14.435 -1.108 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.444 13.571 -1.181 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.068 14.829 -2.382 1.00 0.00 H new ATOM 111 N SER A 9 2.430 11.256 -1.975 1.00 0.00 N ATOM 112 CA SER A 9 3.680 10.985 -1.219 1.00 0.00 C ATOM 113 C SER A 9 4.119 9.547 -1.482 1.00 0.00 C ATOM 114 O SER A 9 3.631 8.888 -2.374 1.00 0.00 O ATOM 115 CB SER A 9 3.432 11.166 0.276 1.00 0.00 C ATOM 116 OG SER A 9 4.225 12.243 0.759 1.00 0.00 O ATOM 0 H SER A 9 1.636 10.668 -1.721 1.00 0.00 H new ATOM 0 HA SER A 9 4.456 11.679 -1.542 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.376 11.366 0.459 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.680 10.249 0.811 1.00 0.00 H new ATOM 0 HG SER A 9 4.066 12.362 1.719 1.00 0.00 H new ATOM 122 N ILE A 10 5.047 9.066 -0.714 1.00 0.00 N ATOM 123 CA ILE A 10 5.534 7.673 -0.903 1.00 0.00 C ATOM 124 C ILE A 10 4.967 6.758 0.200 1.00 0.00 C ATOM 125 O ILE A 10 4.813 7.170 1.332 1.00 0.00 O ATOM 126 CB ILE A 10 7.067 7.695 -0.868 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.607 6.617 -1.802 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.586 7.448 0.551 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.660 7.226 -2.726 1.00 0.00 C ATOM 0 H ILE A 10 5.495 9.580 0.044 1.00 0.00 H new ATOM 0 HA ILE A 10 5.197 7.278 -1.861 1.00 0.00 H new ATOM 0 HB ILE A 10 7.408 8.678 -1.193 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.043 5.803 -1.222 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.795 6.190 -2.390 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.676 7.469 0.549 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.210 8.225 1.216 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.242 6.474 0.900 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.047 6.456 -3.394 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.209 8.025 -3.315 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.477 7.632 -2.129 1.00 0.00 H new ATOM 141 N CYS A 11 4.684 5.513 -0.105 1.00 0.00 N ATOM 142 CA CYS A 11 4.165 4.595 0.959 1.00 0.00 C ATOM 143 C CYS A 11 5.171 3.466 1.177 1.00 0.00 C ATOM 144 O CYS A 11 5.481 2.713 0.275 1.00 0.00 O ATOM 145 CB CYS A 11 2.816 3.986 0.563 1.00 0.00 C ATOM 146 SG CYS A 11 2.925 3.265 -1.087 1.00 0.00 S ATOM 0 H CYS A 11 4.788 5.098 -1.031 1.00 0.00 H new ATOM 0 HA CYS A 11 4.027 5.174 1.872 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.527 3.222 1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.042 4.753 0.583 1.00 0.00 H new ATOM 151 N SER A 12 5.679 3.338 2.369 1.00 0.00 N ATOM 152 CA SER A 12 6.660 2.255 2.648 1.00 0.00 C ATOM 153 C SER A 12 5.928 0.918 2.705 1.00 0.00 C ATOM 154 O SER A 12 4.785 0.844 3.111 1.00 0.00 O ATOM 155 CB SER A 12 7.345 2.521 3.988 1.00 0.00 C ATOM 156 OG SER A 12 6.807 3.704 4.564 1.00 0.00 O ATOM 0 H SER A 12 5.457 3.938 3.164 1.00 0.00 H new ATOM 0 HA SER A 12 7.411 2.227 1.858 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.196 1.676 4.660 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.420 2.629 3.845 1.00 0.00 H new ATOM 0 HG SER A 12 5.861 3.563 4.778 1.00 0.00 H new ATOM 162 N LEU A 13 6.574 -0.140 2.302 1.00 0.00 N ATOM 163 CA LEU A 13 5.907 -1.471 2.336 1.00 0.00 C ATOM 164 C LEU A 13 5.111 -1.647 3.640 1.00 0.00 C ATOM 165 O LEU A 13 4.205 -2.453 3.708 1.00 0.00 O ATOM 166 CB LEU A 13 6.924 -2.620 2.164 1.00 0.00 C ATOM 167 CG LEU A 13 7.885 -2.715 3.352 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.457 -1.344 3.646 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.151 -3.238 4.588 1.00 0.00 C ATOM 0 H LEU A 13 7.532 -0.141 1.952 1.00 0.00 H new ATOM 0 HA LEU A 13 5.214 -1.512 1.496 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.390 -3.564 2.053 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.494 -2.466 1.248 1.00 0.00 H new ATOM 0 HG LEU A 13 8.691 -3.405 3.102 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.142 -1.409 4.492 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.995 -0.979 2.771 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.647 -0.656 3.887 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.847 -3.300 5.425 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.337 -2.559 4.842 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.746 -4.228 4.379 1.00 0.00 H new ATOM 181 N TYR A 14 5.426 -0.905 4.675 1.00 0.00 N ATOM 182 CA TYR A 14 4.668 -1.050 5.946 1.00 0.00 C ATOM 183 C TYR A 14 3.286 -0.447 5.774 1.00 0.00 C ATOM 184 O TYR A 14 2.302 -0.967 6.261 1.00 0.00 O ATOM 185 CB TYR A 14 5.409 -0.327 7.072 1.00 0.00 C ATOM 186 CG TYR A 14 4.768 -0.665 8.395 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.011 -1.907 8.994 1.00 0.00 C ATOM 188 CD2 TYR A 14 3.929 0.265 9.027 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.417 -2.222 10.223 1.00 0.00 C ATOM 190 CE2 TYR A 14 3.336 -0.050 10.257 1.00 0.00 C ATOM 191 CZ TYR A 14 3.580 -1.294 10.856 1.00 0.00 C ATOM 192 OH TYR A 14 2.997 -1.605 12.067 1.00 0.00 O ATOM 0 H TYR A 14 6.172 -0.210 4.690 1.00 0.00 H new ATOM 0 HA TYR A 14 4.577 -2.106 6.199 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.458 -0.621 7.079 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.381 0.750 6.907 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.657 -2.623 8.508 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.740 1.223 8.566 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.604 -3.181 10.683 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.691 0.666 10.744 1.00 0.00 H new ATOM 0 HH TYR A 14 2.448 -0.852 12.369 1.00 0.00 H new ATOM 202 N GLN A 15 3.202 0.637 5.070 1.00 0.00 N ATOM 203 CA GLN A 15 1.880 1.265 4.848 1.00 0.00 C ATOM 204 C GLN A 15 1.141 0.466 3.771 1.00 0.00 C ATOM 205 O GLN A 15 -0.069 0.334 3.809 1.00 0.00 O ATOM 206 CB GLN A 15 2.059 2.729 4.419 1.00 0.00 C ATOM 207 CG GLN A 15 2.458 3.569 5.634 1.00 0.00 C ATOM 208 CD GLN A 15 3.214 4.815 5.168 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.360 4.732 4.774 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.617 5.974 5.199 1.00 0.00 N ATOM 0 H GLN A 15 3.992 1.117 4.638 1.00 0.00 H new ATOM 0 HA GLN A 15 1.297 1.257 5.769 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.824 2.802 3.646 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.133 3.109 3.988 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.570 3.859 6.196 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.084 2.981 6.306 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.655 6.043 5.530 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.112 6.811 4.892 1.00 0.00 H new ATOM 219 N LEU A 16 1.851 -0.123 2.834 1.00 0.00 N ATOM 220 CA LEU A 16 1.154 -0.940 1.811 1.00 0.00 C ATOM 221 C LEU A 16 0.938 -2.341 2.368 1.00 0.00 C ATOM 222 O LEU A 16 0.302 -3.177 1.756 1.00 0.00 O ATOM 223 CB LEU A 16 1.956 -0.997 0.514 1.00 0.00 C ATOM 224 CG LEU A 16 0.999 -0.963 -0.675 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.245 0.278 -1.535 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.234 -2.215 -1.518 1.00 0.00 C ATOM 0 H LEU A 16 2.865 -0.070 2.741 1.00 0.00 H new ATOM 0 HA LEU A 16 0.192 -0.482 1.579 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.647 -0.155 0.463 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.558 -1.905 0.485 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.027 -0.930 -0.310 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.552 0.281 -2.376 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.090 1.174 -0.934 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.269 0.265 -1.909 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.559 -2.209 -2.374 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.266 -2.228 -1.870 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.046 -3.102 -0.913 1.00 0.00 H new ATOM 238 N GLU A 17 1.421 -2.589 3.558 1.00 0.00 N ATOM 239 CA GLU A 17 1.197 -3.914 4.184 1.00 0.00 C ATOM 240 C GLU A 17 -0.214 -3.921 4.768 1.00 0.00 C ATOM 241 O GLU A 17 -0.614 -4.843 5.451 1.00 0.00 O ATOM 242 CB GLU A 17 2.219 -4.144 5.301 1.00 0.00 C ATOM 243 CG GLU A 17 2.334 -5.645 5.582 1.00 0.00 C ATOM 244 CD GLU A 17 2.836 -5.863 7.011 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.632 -4.985 7.832 1.00 0.00 O ATOM 246 OE2 GLU A 17 3.416 -6.907 7.259 1.00 0.00 O ATOM 0 H GLU A 17 1.960 -1.928 4.118 1.00 0.00 H new ATOM 0 HA GLU A 17 1.310 -4.707 3.444 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.189 -3.742 5.010 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.913 -3.616 6.204 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.365 -6.125 5.449 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.019 -6.107 4.871 1.00 0.00 H new ATOM 253 N ASN A 18 -0.978 -2.889 4.498 1.00 0.00 N ATOM 254 CA ASN A 18 -2.367 -2.837 5.032 1.00 0.00 C ATOM 255 C ASN A 18 -3.361 -2.944 3.874 1.00 0.00 C ATOM 256 O ASN A 18 -4.549 -2.754 4.045 1.00 0.00 O ATOM 257 CB ASN A 18 -2.582 -1.511 5.762 1.00 0.00 C ATOM 258 CG ASN A 18 -2.953 -1.783 7.221 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.137 -2.247 7.992 1.00 0.00 O ATOM 260 ND2 ASN A 18 -4.160 -1.511 7.635 1.00 0.00 N ATOM 0 H ASN A 18 -0.698 -2.087 3.934 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.522 -3.664 5.724 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.676 -0.906 5.713 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.373 -0.940 5.275 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.418 -1.688 8.606 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.845 -1.121 6.988 1.00 0.00 H new ATOM 267 N TYR A 19 -2.887 -3.244 2.694 1.00 0.00 N ATOM 268 CA TYR A 19 -3.808 -3.358 1.533 1.00 0.00 C ATOM 269 C TYR A 19 -3.673 -4.744 0.907 1.00 0.00 C ATOM 270 O TYR A 19 -3.672 -4.897 -0.299 1.00 0.00 O ATOM 271 CB TYR A 19 -3.458 -2.280 0.510 1.00 0.00 C ATOM 272 CG TYR A 19 -3.697 -0.928 1.135 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.772 -0.406 2.049 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.850 -0.203 0.813 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.000 0.844 2.640 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.080 1.046 1.405 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.154 1.571 2.317 1.00 0.00 C ATOM 278 OH TYR A 19 -4.381 2.799 2.903 1.00 0.00 O ATOM 0 H TYR A 19 -1.903 -3.414 2.487 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.838 -3.221 1.862 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.417 -2.375 0.201 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.068 -2.396 -0.386 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.883 -0.967 2.298 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.562 -0.606 0.108 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.287 1.247 3.344 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.971 1.604 1.159 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.225 3.170 2.569 1.00 0.00 H new ATOM 288 N CYS A 20 -3.566 -5.760 1.719 1.00 0.00 N ATOM 289 CA CYS A 20 -3.440 -7.136 1.171 1.00 0.00 C ATOM 290 C CYS A 20 -4.381 -8.075 1.931 1.00 0.00 C ATOM 291 O CYS A 20 -4.410 -8.092 3.146 1.00 0.00 O ATOM 292 CB CYS A 20 -1.992 -7.612 1.306 1.00 0.00 C ATOM 293 SG CYS A 20 -1.894 -9.386 0.981 1.00 0.00 S ATOM 0 H CYS A 20 -3.561 -5.695 2.737 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.713 -7.138 0.116 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.355 -7.070 0.607 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.621 -7.396 2.308 1.00 0.00 H new ATOM 298 N ASN A 21 -5.157 -8.851 1.222 1.00 0.00 N ATOM 299 CA ASN A 21 -6.101 -9.780 1.895 1.00 0.00 C ATOM 300 C ASN A 21 -5.323 -10.898 2.592 1.00 0.00 C ATOM 301 O ASN A 21 -5.394 -12.023 2.126 1.00 0.00 O ATOM 302 CB ASN A 21 -7.033 -10.376 0.842 1.00 0.00 C ATOM 303 CG ASN A 21 -8.229 -9.445 0.639 1.00 0.00 C ATOM 304 OD1 ASN A 21 -8.689 -8.817 1.572 1.00 0.00 O ATOM 305 ND2 ASN A 21 -8.755 -9.325 -0.550 1.00 0.00 N ATOM 306 OXT ASN A 21 -4.670 -10.610 3.582 1.00 0.00 O ATOM 0 H ASN A 21 -5.175 -8.879 0.203 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.682 -9.240 2.643 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.499 -10.510 -0.099 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.375 -11.362 1.158 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -9.551 -8.704 -0.695 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.369 -9.852 -1.334 1.00 0.00 H new ATOM 366 N GLN B 4 8.176 3.065 -1.901 1.00 0.00 N ATOM 367 CA GLN B 4 7.913 3.277 -3.352 1.00 0.00 C ATOM 368 C GLN B 4 6.645 4.122 -3.539 1.00 0.00 C ATOM 369 O GLN B 4 5.627 3.877 -2.917 1.00 0.00 O ATOM 370 CB GLN B 4 7.723 1.922 -4.037 1.00 0.00 C ATOM 371 CG GLN B 4 8.734 1.777 -5.175 1.00 0.00 C ATOM 372 CD GLN B 4 9.061 0.298 -5.380 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.867 -0.508 -4.492 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.552 -0.098 -6.523 1.00 0.00 N ATOM 0 HA GLN B 4 8.760 3.800 -3.795 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.855 1.116 -3.315 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.708 1.839 -4.426 1.00 0.00 H new ATOM 0 HG2 GLN B 4 8.328 2.201 -6.093 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.642 2.332 -4.942 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.715 0.578 -7.269 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.772 -1.083 -6.670 1.00 0.00 H new ATOM 383 N HIS B 5 6.696 5.109 -4.398 1.00 0.00 N ATOM 384 CA HIS B 5 5.490 5.958 -4.643 1.00 0.00 C ATOM 385 C HIS B 5 4.908 5.607 -6.024 1.00 0.00 C ATOM 386 O HIS B 5 5.554 5.790 -7.036 1.00 0.00 O ATOM 387 CB HIS B 5 5.889 7.439 -4.582 1.00 0.00 C ATOM 388 CG HIS B 5 6.544 7.858 -5.872 1.00 0.00 C ATOM 389 ND1 HIS B 5 5.815 8.426 -6.897 1.00 0.00 N ATOM 390 CD2 HIS B 5 7.848 7.801 -6.281 1.00 0.00 C ATOM 391 CE1 HIS B 5 6.682 8.694 -7.883 1.00 0.00 C ATOM 392 NE2 HIS B 5 7.938 8.329 -7.552 1.00 0.00 N ATOM 0 H HIS B 5 7.521 5.364 -4.941 1.00 0.00 H new ATOM 0 HA HIS B 5 4.733 5.772 -3.881 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.007 8.053 -4.398 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.572 7.604 -3.749 1.00 0.00 H new ATOM 0 HD2 HIS B 5 8.672 7.407 -5.704 1.00 0.00 H new ATOM 0 HE1 HIS B 5 6.409 9.146 -8.825 1.00 0.00 H new ATOM 0 HE2 HIS B 5 8.778 8.424 -8.122 1.00 0.00 H new ATOM 400 N LEU B 6 3.704 5.082 -6.080 1.00 0.00 N ATOM 401 CA LEU B 6 3.123 4.707 -7.405 1.00 0.00 C ATOM 402 C LEU B 6 1.837 5.497 -7.677 1.00 0.00 C ATOM 403 O LEU B 6 1.554 6.496 -7.043 1.00 0.00 O ATOM 404 CB LEU B 6 2.796 3.219 -7.480 1.00 0.00 C ATOM 405 CG LEU B 6 3.539 2.410 -6.431 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.995 2.860 -6.308 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.824 2.544 -5.093 1.00 0.00 C ATOM 0 H LEU B 6 3.107 4.900 -5.273 1.00 0.00 H new ATOM 0 HA LEU B 6 3.878 4.945 -8.155 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.723 3.079 -7.351 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.049 2.843 -8.471 1.00 0.00 H new ATOM 0 HG LEU B 6 3.546 1.364 -6.738 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.498 2.261 -5.549 1.00 0.00 H new ATOM 0 HD12 LEU B 6 5.498 2.729 -7.266 1.00 0.00 H new ATOM 0 HD13 LEU B 6 5.028 3.911 -6.021 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.354 1.965 -4.337 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.801 3.593 -4.796 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.804 2.171 -5.186 1.00 0.00 H new ATOM 419 N CYS B 7 1.054 5.039 -8.622 1.00 0.00 N ATOM 420 CA CYS B 7 -0.224 5.729 -8.959 1.00 0.00 C ATOM 421 C CYS B 7 -1.095 4.808 -9.830 1.00 0.00 C ATOM 422 O CYS B 7 -1.928 4.086 -9.335 1.00 0.00 O ATOM 423 CB CYS B 7 0.071 7.027 -9.719 1.00 0.00 C ATOM 424 SG CYS B 7 0.277 8.398 -8.549 1.00 0.00 S ATOM 0 H CYS B 7 1.250 4.207 -9.179 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.756 5.966 -8.038 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.974 6.910 -10.318 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.743 7.247 -10.410 1.00 0.00 H new ATOM 429 N GLY B 8 -0.923 4.818 -11.120 1.00 0.00 N ATOM 430 CA GLY B 8 -1.765 3.927 -11.976 1.00 0.00 C ATOM 431 C GLY B 8 -1.485 2.462 -11.617 1.00 0.00 C ATOM 432 O GLY B 8 -1.301 2.116 -10.459 1.00 0.00 O ATOM 0 H GLY B 8 -0.246 5.395 -11.618 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.821 4.154 -11.828 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.546 4.103 -13.029 1.00 0.00 H new ATOM 436 N SER B 9 -1.435 1.595 -12.597 1.00 0.00 N ATOM 437 CA SER B 9 -1.143 0.163 -12.299 1.00 0.00 C ATOM 438 C SER B 9 0.025 0.125 -11.318 1.00 0.00 C ATOM 439 O SER B 9 0.149 -0.771 -10.506 1.00 0.00 O ATOM 440 CB SER B 9 -0.763 -0.567 -13.589 1.00 0.00 C ATOM 441 OG SER B 9 -1.408 -1.834 -13.619 1.00 0.00 O ATOM 0 H SER B 9 -1.583 1.816 -13.582 1.00 0.00 H new ATOM 0 HA SER B 9 -2.018 -0.327 -11.871 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.058 0.025 -14.456 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.318 -0.695 -13.643 1.00 0.00 H new ATOM 0 HG SER B 9 -1.168 -2.304 -14.445 1.00 0.00 H new ATOM 447 N ASP B 10 0.862 1.125 -11.373 1.00 0.00 N ATOM 448 CA ASP B 10 2.009 1.201 -10.435 1.00 0.00 C ATOM 449 C ASP B 10 1.474 1.041 -9.008 1.00 0.00 C ATOM 450 O ASP B 10 2.070 0.363 -8.194 1.00 0.00 O ATOM 451 CB ASP B 10 2.737 2.532 -10.663 1.00 0.00 C ATOM 452 CG ASP B 10 4.248 2.315 -10.555 1.00 0.00 C ATOM 453 OD1 ASP B 10 4.692 1.220 -10.857 1.00 0.00 O ATOM 454 OD2 ASP B 10 4.934 3.250 -10.177 1.00 0.00 O ATOM 0 H ASP B 10 0.796 1.898 -12.035 1.00 0.00 H new ATOM 0 HA ASP B 10 2.734 0.404 -10.603 1.00 0.00 H new ATOM 0 HB2 ASP B 10 2.486 2.932 -11.645 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.411 3.267 -9.927 1.00 0.00 H new ATOM 459 N LEU B 11 0.320 1.586 -8.702 1.00 0.00 N ATOM 460 CA LEU B 11 -0.247 1.364 -7.352 1.00 0.00 C ATOM 461 C LEU B 11 -0.585 -0.116 -7.265 1.00 0.00 C ATOM 462 O LEU B 11 -0.298 -0.795 -6.295 1.00 0.00 O ATOM 463 CB LEU B 11 -1.546 2.156 -7.230 1.00 0.00 C ATOM 464 CG LEU B 11 -1.826 2.640 -5.806 1.00 0.00 C ATOM 465 CD1 LEU B 11 -0.829 2.066 -4.793 1.00 0.00 C ATOM 466 CD2 LEU B 11 -1.744 4.159 -5.822 1.00 0.00 C ATOM 0 H LEU B 11 -0.241 2.166 -9.326 1.00 0.00 H new ATOM 0 HA LEU B 11 0.449 1.671 -6.571 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.503 3.017 -7.897 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.376 1.534 -7.565 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.813 2.298 -5.494 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.068 2.438 -3.797 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.890 0.978 -4.799 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.181 2.374 -5.062 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.938 4.544 -4.821 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.748 4.466 -6.142 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.486 4.556 -6.514 1.00 0.00 H new ATOM 491 N GLU B 13 0.833 -2.308 -8.412 1.00 0.00 N ATOM 492 CA GLU B 13 2.098 -3.092 -8.315 1.00 0.00 C ATOM 493 C GLU B 13 2.558 -3.176 -6.866 1.00 0.00 C ATOM 494 O GLU B 13 2.794 -4.248 -6.357 1.00 0.00 O ATOM 495 CB GLU B 13 3.201 -2.438 -9.145 1.00 0.00 C ATOM 496 CG GLU B 13 3.595 -3.364 -10.297 1.00 0.00 C ATOM 497 CD GLU B 13 3.032 -2.819 -11.611 1.00 0.00 C ATOM 498 OE1 GLU B 13 3.067 -1.613 -11.794 1.00 0.00 O ATOM 499 OE2 GLU B 13 2.576 -3.617 -12.413 1.00 0.00 O ATOM 0 HA GLU B 13 1.902 -4.094 -8.698 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.856 -1.481 -9.536 1.00 0.00 H new ATOM 0 HB3 GLU B 13 4.068 -2.232 -8.518 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.680 -3.441 -10.359 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.214 -4.369 -10.116 1.00 0.00 H new ATOM 506 N ALA B 14 2.686 -2.066 -6.184 1.00 0.00 N ATOM 507 CA ALA B 14 3.125 -2.136 -4.764 1.00 0.00 C ATOM 508 C ALA B 14 2.294 -3.216 -4.093 1.00 0.00 C ATOM 509 O ALA B 14 2.800 -4.072 -3.398 1.00 0.00 O ATOM 510 CB ALA B 14 2.893 -0.792 -4.073 1.00 0.00 C ATOM 0 H ALA B 14 2.508 -1.129 -6.545 1.00 0.00 H new ATOM 0 HA ALA B 14 4.188 -2.366 -4.699 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.218 -0.856 -3.035 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.463 -0.017 -4.585 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.832 -0.544 -4.106 1.00 0.00 H new ATOM 516 N LEU B 15 1.017 -3.197 -4.339 1.00 0.00 N ATOM 517 CA LEU B 15 0.132 -4.241 -3.759 1.00 0.00 C ATOM 518 C LEU B 15 0.502 -5.591 -4.382 1.00 0.00 C ATOM 519 O LEU B 15 0.494 -6.614 -3.726 1.00 0.00 O ATOM 520 CB LEU B 15 -1.331 -3.943 -4.113 1.00 0.00 C ATOM 521 CG LEU B 15 -1.717 -2.490 -3.753 1.00 0.00 C ATOM 522 CD1 LEU B 15 -3.200 -2.297 -4.007 1.00 0.00 C ATOM 523 CD2 LEU B 15 -1.447 -2.158 -2.281 1.00 0.00 C ATOM 0 H LEU B 15 0.546 -2.502 -4.918 1.00 0.00 H new ATOM 0 HA LEU B 15 0.255 -4.257 -2.676 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.490 -4.109 -5.179 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.983 -4.636 -3.582 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.107 -1.831 -4.372 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.482 -1.275 -3.756 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.417 -2.485 -5.059 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.768 -2.992 -3.389 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.736 -1.126 -2.082 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.027 -2.826 -1.645 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.386 -2.285 -2.068 1.00 0.00 H new ATOM 535 N TYR B 16 0.811 -5.597 -5.653 1.00 0.00 N ATOM 536 CA TYR B 16 1.164 -6.874 -6.339 1.00 0.00 C ATOM 537 C TYR B 16 2.573 -7.317 -5.942 1.00 0.00 C ATOM 538 O TYR B 16 2.903 -8.485 -5.993 1.00 0.00 O ATOM 539 CB TYR B 16 1.120 -6.655 -7.851 1.00 0.00 C ATOM 540 CG TYR B 16 -0.090 -7.339 -8.438 1.00 0.00 C ATOM 541 CD1 TYR B 16 -0.319 -8.699 -8.198 1.00 0.00 C ATOM 542 CD2 TYR B 16 -0.984 -6.606 -9.232 1.00 0.00 C ATOM 543 CE1 TYR B 16 -1.443 -9.328 -8.753 1.00 0.00 C ATOM 544 CE2 TYR B 16 -2.107 -7.234 -9.785 1.00 0.00 C ATOM 545 CZ TYR B 16 -2.337 -8.595 -9.546 1.00 0.00 C ATOM 546 OH TYR B 16 -3.441 -9.215 -10.092 1.00 0.00 O ATOM 0 H TYR B 16 0.834 -4.768 -6.247 1.00 0.00 H new ATOM 0 HA TYR B 16 0.451 -7.645 -6.046 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.087 -5.588 -8.071 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.028 -7.047 -8.310 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.369 -9.263 -7.586 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.806 -5.557 -9.417 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.620 -10.377 -8.569 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.796 -6.669 -10.396 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.957 -8.565 -10.613 1.00 0.00 H new ATOM 556 N LEU B 17 3.412 -6.396 -5.556 1.00 0.00 N ATOM 557 CA LEU B 17 4.799 -6.768 -5.168 1.00 0.00 C ATOM 558 C LEU B 17 4.870 -6.957 -3.660 1.00 0.00 C ATOM 559 O LEU B 17 5.627 -7.762 -3.156 1.00 0.00 O ATOM 560 CB LEU B 17 5.757 -5.657 -5.574 1.00 0.00 C ATOM 561 CG LEU B 17 6.439 -6.041 -6.886 1.00 0.00 C ATOM 562 CD1 LEU B 17 7.317 -7.274 -6.666 1.00 0.00 C ATOM 563 CD2 LEU B 17 5.373 -6.352 -7.937 1.00 0.00 C ATOM 0 H LEU B 17 3.196 -5.401 -5.493 1.00 0.00 H new ATOM 0 HA LEU B 17 5.077 -7.695 -5.670 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.216 -4.718 -5.692 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.502 -5.500 -4.795 1.00 0.00 H new ATOM 0 HG LEU B 17 7.060 -5.214 -7.230 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.803 -7.547 -7.603 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.075 -7.051 -5.915 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.699 -8.104 -6.323 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.856 -6.626 -8.875 1.00 0.00 H new ATOM 0 HD22 LEU B 17 4.753 -7.179 -7.592 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.749 -5.472 -8.094 1.00 0.00 H new ATOM 575 N VAL B 18 4.086 -6.215 -2.933 1.00 0.00 N ATOM 576 CA VAL B 18 4.109 -6.344 -1.459 1.00 0.00 C ATOM 577 C VAL B 18 3.441 -7.666 -1.065 1.00 0.00 C ATOM 578 O VAL B 18 3.821 -8.304 -0.103 1.00 0.00 O ATOM 579 CB VAL B 18 3.352 -5.158 -0.858 1.00 0.00 C ATOM 580 CG1 VAL B 18 2.805 -5.529 0.516 1.00 0.00 C ATOM 581 CG2 VAL B 18 4.305 -3.971 -0.715 1.00 0.00 C ATOM 0 H VAL B 18 3.431 -5.525 -3.300 1.00 0.00 H new ATOM 0 HA VAL B 18 5.133 -6.344 -1.084 1.00 0.00 H new ATOM 0 HB VAL B 18 2.523 -4.894 -1.515 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.268 -4.678 0.936 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.126 -6.376 0.421 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.630 -5.798 1.176 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.769 -3.124 -0.287 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.132 -4.245 -0.060 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.694 -3.696 -1.696 1.00 0.00 H new ATOM 591 N CYS B 19 2.449 -8.078 -1.802 1.00 0.00 N ATOM 592 CA CYS B 19 1.751 -9.352 -1.476 1.00 0.00 C ATOM 593 C CYS B 19 1.695 -10.224 -2.727 1.00 0.00 C ATOM 594 O CYS B 19 2.432 -11.181 -2.865 1.00 0.00 O ATOM 595 CB CYS B 19 0.331 -9.040 -1.011 1.00 0.00 C ATOM 596 SG CYS B 19 0.070 -9.707 0.648 1.00 0.00 S ATOM 0 H CYS B 19 2.090 -7.585 -2.620 1.00 0.00 H new ATOM 0 HA CYS B 19 2.287 -9.878 -0.686 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.168 -7.962 -1.010 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.391 -9.471 -1.704 1.00 0.00 H new ATOM 601 N GLY B 20 0.828 -9.896 -3.644 1.00 0.00 N ATOM 602 CA GLY B 20 0.727 -10.698 -4.891 1.00 0.00 C ATOM 603 C GLY B 20 -0.545 -11.546 -4.863 1.00 0.00 C ATOM 604 O GLY B 20 -1.646 -11.038 -4.773 1.00 0.00 O ATOM 0 H GLY B 20 0.185 -9.106 -3.582 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.715 -10.038 -5.758 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.601 -11.341 -4.992 1.00 0.00 H new ATOM 608 N GLU B 21 -0.399 -12.837 -4.957 1.00 0.00 N ATOM 609 CA GLU B 21 -1.593 -13.728 -4.960 1.00 0.00 C ATOM 610 C GLU B 21 -2.315 -13.675 -3.613 1.00 0.00 C ATOM 611 O GLU B 21 -3.376 -14.245 -3.457 1.00 0.00 O ATOM 612 CB GLU B 21 -1.154 -15.167 -5.243 1.00 0.00 C ATOM 613 CG GLU B 21 -0.096 -15.597 -4.221 1.00 0.00 C ATOM 614 CD GLU B 21 -0.775 -15.974 -2.902 1.00 0.00 C ATOM 615 OE1 GLU B 21 -1.908 -16.422 -2.948 1.00 0.00 O ATOM 616 OE2 GLU B 21 -0.148 -15.810 -1.869 1.00 0.00 O ATOM 0 H GLU B 21 0.498 -13.316 -5.032 1.00 0.00 H new ATOM 0 HA GLU B 21 -2.278 -13.386 -5.736 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -2.013 -15.836 -5.194 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.749 -15.242 -6.252 1.00 0.00 H new ATOM 0 HG2 GLU B 21 0.470 -16.445 -4.605 1.00 0.00 H new ATOM 0 HG3 GLU B 21 0.615 -14.787 -4.057 1.00 0.00 H new ATOM 623 N ARG B 22 -1.769 -13.003 -2.636 1.00 0.00 N ATOM 624 CA ARG B 22 -2.473 -12.948 -1.326 1.00 0.00 C ATOM 625 C ARG B 22 -3.809 -12.223 -1.500 1.00 0.00 C ATOM 626 O ARG B 22 -4.822 -12.642 -0.977 1.00 0.00 O ATOM 627 CB ARG B 22 -1.609 -12.237 -0.277 1.00 0.00 C ATOM 628 CG ARG B 22 -0.704 -13.257 0.419 1.00 0.00 C ATOM 629 CD ARG B 22 -1.553 -14.195 1.280 1.00 0.00 C ATOM 630 NE ARG B 22 -1.721 -13.609 2.640 1.00 0.00 N ATOM 631 CZ ARG B 22 -1.019 -14.069 3.640 1.00 0.00 C ATOM 632 NH1 ARG B 22 -0.957 -15.354 3.856 1.00 0.00 N ATOM 633 NH2 ARG B 22 -0.380 -13.244 4.424 1.00 0.00 N ATOM 0 H ARG B 22 -0.883 -12.499 -2.686 1.00 0.00 H new ATOM 0 HA ARG B 22 -2.657 -13.964 -0.976 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.005 -11.464 -0.752 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.244 -11.740 0.456 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.149 -13.831 -0.323 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.030 -12.743 1.039 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -2.527 -14.349 0.816 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -1.076 -15.172 1.350 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.384 -12.849 2.789 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.457 -15.999 3.244 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.409 -15.714 4.637 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.429 -12.239 4.256 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.168 -13.604 5.205 1.00 0.00 H new ATOM 647 N GLY B 23 -3.833 -11.152 -2.245 1.00 0.00 N ATOM 648 CA GLY B 23 -5.123 -10.431 -2.455 1.00 0.00 C ATOM 649 C GLY B 23 -4.974 -8.948 -2.103 1.00 0.00 C ATOM 650 O GLY B 23 -4.462 -8.606 -1.062 1.00 0.00 O ATOM 0 H GLY B 23 -3.023 -10.747 -2.714 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -5.439 -10.534 -3.493 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -5.902 -10.880 -1.839 1.00 0.00 H new ATOM 654 N PHE B 24 -5.440 -8.060 -2.949 1.00 0.00 N ATOM 655 CA PHE B 24 -5.343 -6.603 -2.623 1.00 0.00 C ATOM 656 C PHE B 24 -6.536 -5.877 -3.253 1.00 0.00 C ATOM 657 O PHE B 24 -6.844 -6.064 -4.412 1.00 0.00 O ATOM 658 CB PHE B 24 -4.036 -6.005 -3.159 1.00 0.00 C ATOM 659 CG PHE B 24 -3.985 -6.078 -4.675 1.00 0.00 C ATOM 660 CD1 PHE B 24 -4.560 -5.053 -5.448 1.00 0.00 C ATOM 661 CD2 PHE B 24 -3.355 -7.158 -5.314 1.00 0.00 C ATOM 662 CE1 PHE B 24 -4.505 -5.114 -6.844 1.00 0.00 C ATOM 663 CE2 PHE B 24 -3.301 -7.214 -6.712 1.00 0.00 C ATOM 664 CZ PHE B 24 -3.878 -6.191 -7.478 1.00 0.00 C ATOM 0 H PHE B 24 -5.879 -8.279 -3.843 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.352 -6.481 -1.540 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.949 -4.967 -2.838 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.186 -6.542 -2.737 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.044 -4.218 -4.963 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.911 -7.947 -4.726 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.949 -4.326 -7.435 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.815 -8.045 -7.201 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.838 -6.235 -8.556 1.00 0.00 H new ATOM 674 N PHE B 25 -7.224 -5.059 -2.497 1.00 0.00 N ATOM 675 CA PHE B 25 -8.403 -4.345 -3.067 1.00 0.00 C ATOM 676 C PHE B 25 -8.027 -2.906 -3.429 1.00 0.00 C ATOM 677 O PHE B 25 -7.465 -2.180 -2.634 1.00 0.00 O ATOM 678 CB PHE B 25 -9.540 -4.320 -2.042 1.00 0.00 C ATOM 679 CG PHE B 25 -9.103 -3.566 -0.810 1.00 0.00 C ATOM 680 CD1 PHE B 25 -9.236 -2.170 -0.764 1.00 0.00 C ATOM 681 CD2 PHE B 25 -8.574 -4.254 0.290 1.00 0.00 C ATOM 682 CE1 PHE B 25 -8.841 -1.465 0.381 1.00 0.00 C ATOM 683 CE2 PHE B 25 -8.179 -3.548 1.435 1.00 0.00 C ATOM 684 CZ PHE B 25 -8.312 -2.154 1.480 1.00 0.00 C ATOM 0 H PHE B 25 -7.021 -4.857 -1.518 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.726 -4.871 -3.965 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.422 -3.847 -2.475 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.823 -5.338 -1.775 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.643 -1.638 -1.611 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.471 -5.328 0.256 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -8.944 -0.391 0.416 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.772 -4.079 2.283 1.00 0.00 H new ATOM 0 HZ PHE B 25 -8.007 -1.611 2.362 1.00 0.00 H new ATOM 694 N TYR B 26 -8.349 -2.486 -4.621 1.00 0.00 N ATOM 695 CA TYR B 26 -8.029 -1.091 -5.038 1.00 0.00 C ATOM 696 C TYR B 26 -9.333 -0.341 -5.334 1.00 0.00 C ATOM 697 O TYR B 26 -10.099 -0.724 -6.196 1.00 0.00 O ATOM 698 CB TYR B 26 -7.152 -1.121 -6.295 1.00 0.00 C ATOM 699 CG TYR B 26 -7.129 0.248 -6.935 1.00 0.00 C ATOM 700 CD1 TYR B 26 -6.938 1.387 -6.144 1.00 0.00 C ATOM 701 CD2 TYR B 26 -7.299 0.375 -8.320 1.00 0.00 C ATOM 702 CE1 TYR B 26 -6.917 2.657 -6.737 1.00 0.00 C ATOM 703 CE2 TYR B 26 -7.278 1.646 -8.914 1.00 0.00 C ATOM 704 CZ TYR B 26 -7.088 2.786 -8.123 1.00 0.00 C ATOM 705 OH TYR B 26 -7.067 4.036 -8.706 1.00 0.00 O ATOM 0 H TYR B 26 -8.822 -3.050 -5.327 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.491 -0.582 -4.238 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.139 -1.429 -6.036 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -7.537 -1.856 -7.001 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.807 1.287 -5.077 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.446 -0.504 -8.930 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.769 3.536 -6.127 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.408 1.745 -9.981 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.199 3.948 -9.673 1.00 0.00 H new ATOM 715 N THR B 27 -9.593 0.725 -4.625 1.00 0.00 N ATOM 716 CA THR B 27 -10.847 1.494 -4.868 1.00 0.00 C ATOM 717 C THR B 27 -10.779 2.152 -6.246 1.00 0.00 C ATOM 718 O THR B 27 -9.758 2.677 -6.645 1.00 0.00 O ATOM 719 CB THR B 27 -11.008 2.573 -3.792 1.00 0.00 C ATOM 720 OG1 THR B 27 -9.808 3.328 -3.697 1.00 0.00 O ATOM 721 CG2 THR B 27 -11.308 1.913 -2.445 1.00 0.00 C ATOM 0 H THR B 27 -8.992 1.096 -3.889 1.00 0.00 H new ATOM 0 HA THR B 27 -11.701 0.817 -4.828 1.00 0.00 H new ATOM 0 HB THR B 27 -11.832 3.234 -4.060 1.00 0.00 H new ATOM 0 HG1 THR B 27 -9.910 4.020 -3.010 1.00 0.00 H new ATOM 0 HG21 THR B 27 -11.422 2.682 -1.681 1.00 0.00 H new ATOM 0 HG22 THR B 27 -12.230 1.336 -2.520 1.00 0.00 H new ATOM 0 HG23 THR B 27 -10.486 1.251 -2.173 1.00 0.00 H new