USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 304 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 8 THR OG1 : rot -102:sc= 1.24 USER MOD Set 1.2: A 9 SER OG : rot 68:sc= 1.24 USER MOD Set 2.1: A 5 GLN : amide:sc= -0.521 K(o=-3.3,f=-4.8!) USER MOD Set 2.2: A 14 TYR OH : rot 180:sc= -0.735 USER MOD Set 2.3: A 15 GLN : amide:sc= -2.07 K(o=-3.3,f=-3.9!) USER MOD Single : A 12 SER OG : rot 180:sc= -0.224 USER MOD Single : A 18 ASN : amide:sc= -0.88 K(o=-0.88,f=-2.2!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.493 K(o=-0.49,f=-3.7!) USER MOD Single : B 5 HIS : no HE2:sc= -0.368 K(o=-0.37,f=-1.4) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0913 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.894 -1.403 11.277 1.00 0.00 N ATOM 11 CA ILE A 2 0.159 -1.309 9.985 1.00 0.00 C ATOM 12 C ILE A 2 -0.569 -2.629 9.719 1.00 0.00 C ATOM 13 O ILE A 2 -1.681 -2.647 9.230 1.00 0.00 O ATOM 14 CB ILE A 2 1.150 -1.040 8.852 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.383 -0.781 7.554 1.00 0.00 C ATOM 16 CG2 ILE A 2 2.061 -2.255 8.671 1.00 0.00 C ATOM 17 CD1 ILE A 2 1.370 -0.660 6.392 1.00 0.00 C ATOM 0 HA ILE A 2 -0.564 -0.495 10.036 1.00 0.00 H new ATOM 0 HB ILE A 2 1.754 -0.167 9.098 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.319 -1.594 7.366 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.204 0.133 7.643 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.767 -2.063 7.863 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.608 -2.440 9.595 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.458 -3.129 8.425 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.823 -0.476 5.468 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.054 0.168 6.580 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.938 -1.586 6.299 1.00 0.00 H new ATOM 29 N VAL A 3 0.050 -3.734 10.039 1.00 0.00 N ATOM 30 CA VAL A 3 -0.607 -5.050 9.805 1.00 0.00 C ATOM 31 C VAL A 3 -1.805 -5.192 10.744 1.00 0.00 C ATOM 32 O VAL A 3 -2.797 -5.812 10.413 1.00 0.00 O ATOM 33 CB VAL A 3 0.390 -6.177 10.079 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.112 -7.470 9.435 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.752 -5.810 9.484 1.00 0.00 C ATOM 0 H VAL A 3 0.981 -3.781 10.452 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.944 -5.109 8.770 1.00 0.00 H new ATOM 0 HB VAL A 3 0.488 -6.320 11.155 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.598 -8.273 9.630 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.082 -7.733 9.856 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.210 -7.326 8.359 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.463 -6.613 9.679 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.652 -5.667 8.408 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.112 -4.888 9.941 1.00 0.00 H new ATOM 45 N GLU A 4 -1.723 -4.624 11.915 1.00 0.00 N ATOM 46 CA GLU A 4 -2.859 -4.724 12.874 1.00 0.00 C ATOM 47 C GLU A 4 -3.951 -3.729 12.476 1.00 0.00 C ATOM 48 O GLU A 4 -5.006 -3.679 13.076 1.00 0.00 O ATOM 49 CB GLU A 4 -2.364 -4.402 14.286 1.00 0.00 C ATOM 50 CG GLU A 4 -2.869 -5.470 15.258 1.00 0.00 C ATOM 51 CD GLU A 4 -1.683 -6.084 16.002 1.00 0.00 C ATOM 52 OE1 GLU A 4 -0.572 -5.960 15.511 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.903 -6.668 17.051 1.00 0.00 O ATOM 0 H GLU A 4 -0.918 -4.095 12.250 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.265 -5.735 12.853 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.275 -4.366 14.302 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.720 -3.418 14.592 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.569 -5.029 15.968 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.411 -6.244 14.715 1.00 0.00 H new ATOM 60 N GLN A 5 -3.707 -2.934 11.468 1.00 0.00 N ATOM 61 CA GLN A 5 -4.734 -1.944 11.035 1.00 0.00 C ATOM 62 C GLN A 5 -5.744 -2.629 10.115 1.00 0.00 C ATOM 63 O GLN A 5 -6.924 -2.340 10.148 1.00 0.00 O ATOM 64 CB GLN A 5 -4.051 -0.800 10.284 1.00 0.00 C ATOM 65 CG GLN A 5 -3.325 0.107 11.280 1.00 0.00 C ATOM 66 CD GLN A 5 -4.174 1.350 11.550 1.00 0.00 C ATOM 67 OE1 GLN A 5 -5.329 1.404 11.179 1.00 0.00 O ATOM 68 NE2 GLN A 5 -3.646 2.359 12.185 1.00 0.00 N ATOM 0 H GLN A 5 -2.842 -2.928 10.927 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.251 -1.547 11.909 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.343 -1.200 9.558 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.790 -0.226 9.726 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.141 -0.430 12.210 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.353 0.397 10.882 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.676 2.314 12.497 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.203 3.193 12.370 1.00 0.00 H new ATOM 77 N CYS A 6 -5.293 -3.536 9.291 1.00 0.00 N ATOM 78 CA CYS A 6 -6.230 -4.237 8.370 1.00 0.00 C ATOM 79 C CYS A 6 -6.367 -5.701 8.795 1.00 0.00 C ATOM 80 O CYS A 6 -7.450 -6.248 8.839 1.00 0.00 O ATOM 81 CB CYS A 6 -5.693 -4.169 6.941 1.00 0.00 C ATOM 82 SG CYS A 6 -6.669 -2.978 5.990 1.00 0.00 S ATOM 0 H CYS A 6 -4.316 -3.821 9.217 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.206 -3.754 8.413 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.644 -3.873 6.948 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.743 -5.153 6.474 1.00 0.00 H new ATOM 87 N CYS A 7 -5.276 -6.342 9.111 1.00 0.00 N ATOM 88 CA CYS A 7 -5.353 -7.768 9.534 1.00 0.00 C ATOM 89 C CYS A 7 -6.412 -7.913 10.630 1.00 0.00 C ATOM 90 O CYS A 7 -6.935 -8.985 10.862 1.00 0.00 O ATOM 91 CB CYS A 7 -3.994 -8.218 10.074 1.00 0.00 C ATOM 92 SG CYS A 7 -4.045 -9.992 10.429 1.00 0.00 S ATOM 0 H CYS A 7 -4.338 -5.942 9.095 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.623 -8.388 8.679 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.212 -8.004 9.345 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.748 -7.662 10.979 1.00 0.00 H new ATOM 97 N THR A 8 -6.731 -6.844 11.308 1.00 0.00 N ATOM 98 CA THR A 8 -7.755 -6.922 12.386 1.00 0.00 C ATOM 99 C THR A 8 -9.026 -6.189 11.948 1.00 0.00 C ATOM 100 O THR A 8 -10.099 -6.428 12.466 1.00 0.00 O ATOM 101 CB THR A 8 -7.206 -6.275 13.659 1.00 0.00 C ATOM 102 OG1 THR A 8 -7.436 -4.872 13.610 1.00 0.00 O ATOM 103 CG2 THR A 8 -5.705 -6.543 13.767 1.00 0.00 C ATOM 0 H THR A 8 -6.326 -5.920 11.161 1.00 0.00 H new ATOM 0 HA THR A 8 -7.992 -7.968 12.581 1.00 0.00 H new ATOM 0 HB THR A 8 -7.710 -6.699 14.528 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.607 -4.413 13.360 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.317 -6.081 14.675 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.529 -7.618 13.804 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.197 -6.122 12.900 1.00 0.00 H new ATOM 111 N SER A 9 -8.917 -5.294 11.003 1.00 0.00 N ATOM 112 CA SER A 9 -10.126 -4.549 10.545 1.00 0.00 C ATOM 113 C SER A 9 -10.016 -4.253 9.047 1.00 0.00 C ATOM 114 O SER A 9 -9.085 -4.667 8.388 1.00 0.00 O ATOM 115 CB SER A 9 -10.237 -3.236 11.317 1.00 0.00 C ATOM 116 OG SER A 9 -8.952 -2.868 11.804 1.00 0.00 O ATOM 0 H SER A 9 -8.048 -5.047 10.530 1.00 0.00 H new ATOM 0 HA SER A 9 -11.013 -5.156 10.727 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.632 -2.453 10.670 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.935 -3.346 12.147 1.00 0.00 H new ATOM 0 HG SER A 9 -8.374 -2.625 11.051 1.00 0.00 H new ATOM 122 N ILE A 10 -10.965 -3.541 8.503 1.00 0.00 N ATOM 123 CA ILE A 10 -10.915 -3.221 7.047 1.00 0.00 C ATOM 124 C ILE A 10 -10.286 -1.841 6.840 1.00 0.00 C ATOM 125 O ILE A 10 -10.927 -0.923 6.367 1.00 0.00 O ATOM 126 CB ILE A 10 -12.336 -3.224 6.475 1.00 0.00 C ATOM 127 CG1 ILE A 10 -13.192 -4.243 7.231 1.00 0.00 C ATOM 128 CG2 ILE A 10 -12.291 -3.600 4.994 1.00 0.00 C ATOM 129 CD1 ILE A 10 -12.486 -5.600 7.230 1.00 0.00 C ATOM 0 H ILE A 10 -11.772 -3.167 9.003 1.00 0.00 H new ATOM 0 HA ILE A 10 -10.312 -3.971 6.535 1.00 0.00 H new ATOM 0 HB ILE A 10 -12.770 -2.230 6.586 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -13.357 -3.907 8.255 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -14.172 -4.330 6.762 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -13.303 -3.602 4.588 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -11.684 -2.874 4.453 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -11.854 -4.592 4.884 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -13.094 -6.327 7.768 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -12.344 -5.935 6.203 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -11.516 -5.506 7.719 1.00 0.00 H new ATOM 141 N CYS A 11 -9.037 -1.683 7.188 1.00 0.00 N ATOM 142 CA CYS A 11 -8.378 -0.357 7.003 1.00 0.00 C ATOM 143 C CYS A 11 -8.337 -0.011 5.511 1.00 0.00 C ATOM 144 O CYS A 11 -8.897 -0.706 4.688 1.00 0.00 O ATOM 145 CB CYS A 11 -6.953 -0.404 7.578 1.00 0.00 C ATOM 146 SG CYS A 11 -5.814 -1.196 6.407 1.00 0.00 S ATOM 0 H CYS A 11 -8.447 -2.411 7.591 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.945 0.411 7.530 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.611 0.607 7.798 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.954 -0.953 8.520 1.00 0.00 H new ATOM 151 N SER A 12 -7.676 1.058 5.157 1.00 0.00 N ATOM 152 CA SER A 12 -7.600 1.441 3.717 1.00 0.00 C ATOM 153 C SER A 12 -6.171 1.884 3.380 1.00 0.00 C ATOM 154 O SER A 12 -5.241 1.620 4.115 1.00 0.00 O ATOM 155 CB SER A 12 -8.583 2.582 3.443 1.00 0.00 C ATOM 156 OG SER A 12 -7.877 3.813 3.384 1.00 0.00 O ATOM 0 H SER A 12 -7.187 1.681 5.800 1.00 0.00 H new ATOM 0 HA SER A 12 -7.863 0.586 3.094 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.108 2.406 2.504 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.339 2.621 4.228 1.00 0.00 H new ATOM 0 HG SER A 12 -8.506 4.543 3.207 1.00 0.00 H new ATOM 162 N LEU A 13 -5.986 2.549 2.270 1.00 0.00 N ATOM 163 CA LEU A 13 -4.613 2.999 1.883 1.00 0.00 C ATOM 164 C LEU A 13 -4.242 4.267 2.657 1.00 0.00 C ATOM 165 O LEU A 13 -3.223 4.877 2.410 1.00 0.00 O ATOM 166 CB LEU A 13 -4.582 3.298 0.383 1.00 0.00 C ATOM 167 CG LEU A 13 -4.288 2.015 -0.390 1.00 0.00 C ATOM 168 CD1 LEU A 13 -5.449 1.716 -1.341 1.00 0.00 C ATOM 169 CD2 LEU A 13 -3.000 2.191 -1.199 1.00 0.00 C ATOM 0 H LEU A 13 -6.725 2.801 1.614 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.898 2.211 2.119 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.538 3.715 0.065 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.820 4.047 0.167 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.168 1.188 0.310 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.240 0.800 -1.894 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.367 1.592 -0.767 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.568 2.543 -2.041 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.789 1.275 -1.751 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.120 3.018 -1.899 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.172 2.406 -0.523 1.00 0.00 H new ATOM 181 N TYR A 14 -5.063 4.667 3.585 1.00 0.00 N ATOM 182 CA TYR A 14 -4.760 5.896 4.370 1.00 0.00 C ATOM 183 C TYR A 14 -3.463 5.682 5.163 1.00 0.00 C ATOM 184 O TYR A 14 -2.508 6.421 5.017 1.00 0.00 O ATOM 185 CB TYR A 14 -5.957 6.193 5.304 1.00 0.00 C ATOM 186 CG TYR A 14 -5.527 6.292 6.753 1.00 0.00 C ATOM 187 CD1 TYR A 14 -4.802 7.405 7.193 1.00 0.00 C ATOM 188 CD2 TYR A 14 -5.855 5.270 7.651 1.00 0.00 C ATOM 189 CE1 TYR A 14 -4.406 7.498 8.532 1.00 0.00 C ATOM 190 CE2 TYR A 14 -5.458 5.362 8.991 1.00 0.00 C ATOM 191 CZ TYR A 14 -4.734 6.478 9.431 1.00 0.00 C ATOM 192 OH TYR A 14 -4.345 6.570 10.751 1.00 0.00 O ATOM 0 H TYR A 14 -5.932 4.196 3.835 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.613 6.753 3.712 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.432 7.126 5.001 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.704 5.406 5.199 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.548 8.193 6.499 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.414 4.411 7.311 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.847 8.358 8.871 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.710 4.573 9.685 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.654 5.778 11.239 1.00 0.00 H new ATOM 202 N GLN A 15 -3.424 4.683 5.999 1.00 0.00 N ATOM 203 CA GLN A 15 -2.191 4.429 6.798 1.00 0.00 C ATOM 204 C GLN A 15 -1.174 3.669 5.945 1.00 0.00 C ATOM 205 O GLN A 15 -0.026 3.529 6.315 1.00 0.00 O ATOM 206 CB GLN A 15 -2.540 3.591 8.029 1.00 0.00 C ATOM 207 CG GLN A 15 -1.489 3.822 9.115 1.00 0.00 C ATOM 208 CD GLN A 15 -1.801 5.122 9.859 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.707 6.195 9.296 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.168 5.071 11.111 1.00 0.00 N ATOM 0 H GLN A 15 -4.191 4.031 6.164 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.766 5.382 7.113 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -3.528 3.863 8.400 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.579 2.534 7.764 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.481 2.984 9.812 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.496 3.875 8.669 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.247 4.170 11.583 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.376 5.932 11.617 1.00 0.00 H new ATOM 219 N LEU A 16 -1.583 3.173 4.811 1.00 0.00 N ATOM 220 CA LEU A 16 -0.638 2.422 3.947 1.00 0.00 C ATOM 221 C LEU A 16 0.060 3.398 2.998 1.00 0.00 C ATOM 222 O LEU A 16 1.080 3.091 2.415 1.00 0.00 O ATOM 223 CB LEU A 16 -1.414 1.382 3.141 1.00 0.00 C ATOM 224 CG LEU A 16 -0.442 0.387 2.522 1.00 0.00 C ATOM 225 CD1 LEU A 16 -0.366 -0.863 3.404 1.00 0.00 C ATOM 226 CD2 LEU A 16 -0.936 0.001 1.129 1.00 0.00 C ATOM 0 H LEU A 16 -2.532 3.257 4.447 1.00 0.00 H new ATOM 0 HA LEU A 16 0.109 1.919 4.561 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.122 0.861 3.786 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.995 1.872 2.360 1.00 0.00 H new ATOM 0 HG LEU A 16 0.548 0.837 2.446 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.329 -1.577 2.963 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.019 -0.585 4.399 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.354 -1.317 3.478 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.243 -0.712 0.682 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.924 -0.453 1.206 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.994 0.892 0.504 1.00 0.00 H new ATOM 238 N GLU A 17 -0.480 4.577 2.848 1.00 0.00 N ATOM 239 CA GLU A 17 0.156 5.577 1.945 1.00 0.00 C ATOM 240 C GLU A 17 1.162 6.413 2.743 1.00 0.00 C ATOM 241 O GLU A 17 1.823 7.280 2.209 1.00 0.00 O ATOM 242 CB GLU A 17 -0.919 6.496 1.358 1.00 0.00 C ATOM 243 CG GLU A 17 -1.616 5.791 0.193 1.00 0.00 C ATOM 244 CD GLU A 17 -1.274 6.507 -1.115 1.00 0.00 C ATOM 245 OE1 GLU A 17 -0.337 7.288 -1.113 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.955 6.263 -2.098 1.00 0.00 O ATOM 0 H GLU A 17 -1.333 4.890 3.311 1.00 0.00 H new ATOM 0 HA GLU A 17 0.671 5.060 1.135 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.647 6.758 2.126 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.468 7.427 1.015 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.300 4.749 0.143 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.695 5.790 0.348 1.00 0.00 H new ATOM 253 N ASN A 18 1.285 6.155 4.017 1.00 0.00 N ATOM 254 CA ASN A 18 2.250 6.929 4.847 1.00 0.00 C ATOM 255 C ASN A 18 3.555 6.144 4.944 1.00 0.00 C ATOM 256 O ASN A 18 4.600 6.680 5.251 1.00 0.00 O ATOM 257 CB ASN A 18 1.668 7.134 6.249 1.00 0.00 C ATOM 258 CG ASN A 18 2.765 7.635 7.191 1.00 0.00 C ATOM 259 OD1 ASN A 18 3.628 8.390 6.791 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.765 7.243 8.436 1.00 0.00 N ATOM 0 H ASN A 18 0.758 5.440 4.519 1.00 0.00 H new ATOM 0 HA ASN A 18 2.436 7.902 4.391 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.849 7.853 6.213 1.00 0.00 H new ATOM 0 HB3 ASN A 18 1.253 6.198 6.622 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.490 7.571 9.074 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.040 6.609 8.771 1.00 0.00 H new ATOM 267 N TYR A 19 3.493 4.867 4.685 1.00 0.00 N ATOM 268 CA TYR A 19 4.717 4.026 4.758 1.00 0.00 C ATOM 269 C TYR A 19 5.541 4.208 3.481 1.00 0.00 C ATOM 270 O TYR A 19 6.754 4.252 3.515 1.00 0.00 O ATOM 271 CB TYR A 19 4.304 2.562 4.901 1.00 0.00 C ATOM 272 CG TYR A 19 4.102 2.236 6.360 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.206 1.955 7.174 1.00 0.00 C ATOM 274 CD2 TYR A 19 2.811 2.216 6.901 1.00 0.00 C ATOM 275 CE1 TYR A 19 5.018 1.653 8.529 1.00 0.00 C ATOM 276 CE2 TYR A 19 2.622 1.914 8.255 1.00 0.00 C ATOM 277 CZ TYR A 19 3.726 1.633 9.069 1.00 0.00 C ATOM 278 OH TYR A 19 3.541 1.335 10.404 1.00 0.00 O ATOM 0 H TYR A 19 2.642 4.369 4.425 1.00 0.00 H new ATOM 0 HA TYR A 19 5.320 4.323 5.616 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.385 2.377 4.345 1.00 0.00 H new ATOM 0 HB3 TYR A 19 5.070 1.914 4.475 1.00 0.00 H new ATOM 0 HD1 TYR A 19 6.202 1.971 6.757 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.960 2.434 6.273 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.869 1.436 9.157 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.626 1.898 8.671 1.00 0.00 H new ATOM 0 HH TYR A 19 2.585 1.365 10.616 1.00 0.00 H new ATOM 288 N CYS A 20 4.891 4.313 2.355 1.00 0.00 N ATOM 289 CA CYS A 20 5.636 4.494 1.078 1.00 0.00 C ATOM 290 C CYS A 20 6.004 5.971 0.909 1.00 0.00 C ATOM 291 O CYS A 20 5.404 6.842 1.505 1.00 0.00 O ATOM 292 CB CYS A 20 4.757 4.041 -0.094 1.00 0.00 C ATOM 293 SG CYS A 20 5.485 4.594 -1.657 1.00 0.00 S ATOM 0 H CYS A 20 3.876 4.281 2.264 1.00 0.00 H new ATOM 0 HA CYS A 20 6.547 3.895 1.097 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.662 2.955 -0.091 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.752 4.449 0.014 1.00 0.00 H new ATOM 298 N ASN A 21 6.986 6.257 0.098 1.00 0.00 N ATOM 299 CA ASN A 21 7.393 7.675 -0.110 1.00 0.00 C ATOM 300 C ASN A 21 6.525 8.298 -1.205 1.00 0.00 C ATOM 301 O ASN A 21 6.142 7.580 -2.113 1.00 0.00 O ATOM 302 CB ASN A 21 8.862 7.727 -0.534 1.00 0.00 C ATOM 303 CG ASN A 21 9.712 8.238 0.630 1.00 0.00 C ATOM 304 OD1 ASN A 21 9.185 8.682 1.632 1.00 0.00 O ATOM 305 ND2 ASN A 21 11.014 8.194 0.542 1.00 0.00 N ATOM 0 H ASN A 21 7.524 5.569 -0.429 1.00 0.00 H new ATOM 0 HA ASN A 21 7.263 8.231 0.819 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.199 6.736 -0.837 1.00 0.00 H new ATOM 0 HB3 ASN A 21 8.979 8.381 -1.398 1.00 0.00 H new ATOM 0 HD21 ASN A 21 11.589 8.532 1.314 1.00 0.00 H new ATOM 0 HD22 ASN A 21 11.456 7.822 -0.298 1.00 0.00 H new ATOM 377 N HIS B 5 -8.179 -8.292 3.871 1.00 0.00 N ATOM 378 CA HIS B 5 -7.489 -8.455 5.181 1.00 0.00 C ATOM 379 C HIS B 5 -6.008 -8.761 4.944 1.00 0.00 C ATOM 380 O HIS B 5 -5.636 -9.875 4.637 1.00 0.00 O ATOM 381 CB HIS B 5 -8.130 -9.611 5.953 1.00 0.00 C ATOM 382 CG HIS B 5 -9.037 -9.060 7.017 1.00 0.00 C ATOM 383 ND1 HIS B 5 -9.334 -9.765 8.174 1.00 0.00 N ATOM 384 CD2 HIS B 5 -9.720 -7.873 7.116 1.00 0.00 C ATOM 385 CE1 HIS B 5 -10.163 -9.004 8.912 1.00 0.00 C ATOM 386 NE2 HIS B 5 -10.431 -7.838 8.313 1.00 0.00 N ATOM 0 HA HIS B 5 -7.582 -7.535 5.758 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -8.695 -10.248 5.272 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -7.358 -10.233 6.405 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -8.987 -10.692 8.421 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -9.708 -7.085 6.377 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -10.563 -9.299 9.871 1.00 0.00 H new ATOM 394 N LEU B 6 -5.161 -7.777 5.082 1.00 0.00 N ATOM 395 CA LEU B 6 -3.706 -8.009 4.863 1.00 0.00 C ATOM 396 C LEU B 6 -3.057 -8.476 6.167 1.00 0.00 C ATOM 397 O LEU B 6 -3.371 -7.991 7.236 1.00 0.00 O ATOM 398 CB LEU B 6 -3.045 -6.705 4.412 1.00 0.00 C ATOM 399 CG LEU B 6 -3.839 -6.100 3.252 1.00 0.00 C ATOM 400 CD1 LEU B 6 -3.392 -4.655 3.029 1.00 0.00 C ATOM 401 CD2 LEU B 6 -3.583 -6.914 1.982 1.00 0.00 C ATOM 0 H LEU B 6 -5.415 -6.823 5.337 1.00 0.00 H new ATOM 0 HA LEU B 6 -3.575 -8.773 4.097 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.003 -6.001 5.243 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -2.017 -6.895 4.102 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.903 -6.119 3.489 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -3.957 -4.223 2.203 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.572 -4.075 3.934 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.329 -4.636 2.791 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -4.148 -6.485 1.155 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -2.519 -6.893 1.745 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -3.899 -7.945 2.141 1.00 0.00 H new ATOM 413 N CYS B 7 -2.150 -9.414 6.089 1.00 0.00 N ATOM 414 CA CYS B 7 -1.482 -9.906 7.328 1.00 0.00 C ATOM 415 C CYS B 7 -0.170 -10.609 6.967 1.00 0.00 C ATOM 416 O CYS B 7 0.137 -11.666 7.480 1.00 0.00 O ATOM 417 CB CYS B 7 -2.405 -10.889 8.049 1.00 0.00 C ATOM 418 SG CYS B 7 -2.236 -10.672 9.838 1.00 0.00 S ATOM 0 H CYS B 7 -1.844 -9.859 5.224 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.268 -9.060 7.981 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.439 -10.722 7.747 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.153 -11.912 7.770 1.00 0.00 H new ATOM 423 N GLY B 8 0.610 -10.035 6.090 1.00 0.00 N ATOM 424 CA GLY B 8 1.900 -10.681 5.710 1.00 0.00 C ATOM 425 C GLY B 8 2.186 -10.436 4.227 1.00 0.00 C ATOM 426 O GLY B 8 2.137 -9.319 3.751 1.00 0.00 O ATOM 0 H GLY B 8 0.411 -9.151 5.622 1.00 0.00 H new ATOM 0 HA2 GLY B 8 2.711 -10.279 6.317 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.853 -11.752 5.909 1.00 0.00 H new ATOM 430 N SER B 9 2.487 -11.474 3.493 1.00 0.00 N ATOM 431 CA SER B 9 2.779 -11.305 2.040 1.00 0.00 C ATOM 432 C SER B 9 1.633 -10.538 1.374 1.00 0.00 C ATOM 433 O SER B 9 1.791 -9.972 0.311 1.00 0.00 O ATOM 434 CB SER B 9 2.918 -12.679 1.385 1.00 0.00 C ATOM 435 OG SER B 9 3.433 -13.603 2.334 1.00 0.00 O ATOM 0 H SER B 9 2.543 -12.432 3.837 1.00 0.00 H new ATOM 0 HA SER B 9 3.708 -10.748 1.919 1.00 0.00 H new ATOM 0 HB2 SER B 9 1.950 -13.019 1.018 1.00 0.00 H new ATOM 0 HB3 SER B 9 3.582 -12.618 0.523 1.00 0.00 H new ATOM 0 HG SER B 9 3.521 -14.485 1.917 1.00 0.00 H new ATOM 441 N GLU B 10 0.487 -10.508 1.995 1.00 0.00 N ATOM 442 CA GLU B 10 -0.661 -9.766 1.390 1.00 0.00 C ATOM 443 C GLU B 10 -0.500 -8.273 1.682 1.00 0.00 C ATOM 444 O GLU B 10 -0.734 -7.438 0.830 1.00 0.00 O ATOM 445 CB GLU B 10 -2.010 -10.257 1.952 1.00 0.00 C ATOM 446 CG GLU B 10 -1.807 -11.394 2.961 1.00 0.00 C ATOM 447 CD GLU B 10 -3.146 -12.082 3.233 1.00 0.00 C ATOM 448 OE1 GLU B 10 -4.141 -11.383 3.329 1.00 0.00 O ATOM 449 OE2 GLU B 10 -3.153 -13.298 3.340 1.00 0.00 O ATOM 0 H GLU B 10 0.293 -10.960 2.888 1.00 0.00 H new ATOM 0 HA GLU B 10 -0.659 -9.946 0.315 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -2.530 -9.429 2.433 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -2.644 -10.601 1.135 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -1.088 -12.115 2.572 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -1.393 -11.001 3.890 1.00 0.00 H new ATOM 456 N LEU B 11 -0.094 -7.927 2.873 1.00 0.00 N ATOM 457 CA LEU B 11 0.089 -6.486 3.205 1.00 0.00 C ATOM 458 C LEU B 11 1.177 -5.903 2.305 1.00 0.00 C ATOM 459 O LEU B 11 1.106 -4.767 1.880 1.00 0.00 O ATOM 460 CB LEU B 11 0.503 -6.344 4.669 1.00 0.00 C ATOM 461 CG LEU B 11 -0.226 -5.153 5.293 1.00 0.00 C ATOM 462 CD1 LEU B 11 0.297 -4.918 6.711 1.00 0.00 C ATOM 463 CD2 LEU B 11 0.022 -3.902 4.446 1.00 0.00 C ATOM 0 H LEU B 11 0.118 -8.578 3.629 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.847 -5.950 3.046 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.265 -7.257 5.215 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.581 -6.202 4.741 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.295 -5.362 5.330 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.223 -4.069 7.155 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.121 -5.808 7.316 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.366 -4.710 6.675 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.497 -3.053 4.890 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.091 -3.694 4.408 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.351 -4.067 3.435 1.00 0.00 H new ATOM 475 N VAL B 12 2.182 -6.678 2.003 1.00 0.00 N ATOM 476 CA VAL B 12 3.272 -6.177 1.122 1.00 0.00 C ATOM 477 C VAL B 12 2.698 -5.899 -0.273 1.00 0.00 C ATOM 478 O VAL B 12 3.175 -5.044 -0.993 1.00 0.00 O ATOM 479 CB VAL B 12 4.403 -7.229 1.075 1.00 0.00 C ATOM 480 CG1 VAL B 12 4.633 -7.753 -0.350 1.00 0.00 C ATOM 481 CG2 VAL B 12 5.695 -6.587 1.579 1.00 0.00 C ATOM 0 H VAL B 12 2.295 -7.638 2.329 1.00 0.00 H new ATOM 0 HA VAL B 12 3.689 -5.247 1.509 1.00 0.00 H new ATOM 0 HB VAL B 12 4.111 -8.070 1.704 1.00 0.00 H new ATOM 0 HG11 VAL B 12 5.436 -8.490 -0.341 1.00 0.00 H new ATOM 0 HG12 VAL B 12 3.718 -8.217 -0.719 1.00 0.00 H new ATOM 0 HG13 VAL B 12 4.909 -6.924 -1.002 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.501 -7.320 1.550 1.00 0.00 H new ATOM 0 HG22 VAL B 12 5.952 -5.740 0.943 1.00 0.00 H new ATOM 0 HG23 VAL B 12 5.554 -6.242 2.603 1.00 0.00 H new ATOM 491 N GLU B 13 1.678 -6.615 -0.656 1.00 0.00 N ATOM 492 CA GLU B 13 1.077 -6.391 -1.999 1.00 0.00 C ATOM 493 C GLU B 13 0.375 -5.032 -2.021 1.00 0.00 C ATOM 494 O GLU B 13 0.399 -4.325 -3.010 1.00 0.00 O ATOM 495 CB GLU B 13 0.059 -7.496 -2.292 1.00 0.00 C ATOM 496 CG GLU B 13 0.793 -8.818 -2.527 1.00 0.00 C ATOM 497 CD GLU B 13 -0.129 -9.791 -3.263 1.00 0.00 C ATOM 498 OE1 GLU B 13 -1.237 -9.994 -2.795 1.00 0.00 O ATOM 499 OE2 GLU B 13 0.288 -10.315 -4.282 1.00 0.00 O ATOM 0 H GLU B 13 1.235 -7.345 -0.097 1.00 0.00 H new ATOM 0 HA GLU B 13 1.860 -6.408 -2.757 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.635 -7.597 -1.457 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.533 -7.236 -3.169 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.697 -8.645 -3.111 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.106 -9.247 -1.575 1.00 0.00 H new ATOM 506 N ALA B 14 -0.245 -4.657 -0.935 1.00 0.00 N ATOM 507 CA ALA B 14 -0.944 -3.341 -0.890 1.00 0.00 C ATOM 508 C ALA B 14 0.082 -2.222 -1.047 1.00 0.00 C ATOM 509 O ALA B 14 -0.087 -1.310 -1.831 1.00 0.00 O ATOM 510 CB ALA B 14 -1.651 -3.187 0.456 1.00 0.00 C ATOM 0 H ALA B 14 -0.298 -5.205 -0.077 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.676 -3.288 -1.696 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.163 -2.225 0.490 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -2.378 -3.989 0.579 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -0.917 -3.236 1.260 1.00 0.00 H new ATOM 516 N LEU B 15 1.147 -2.289 -0.300 1.00 0.00 N ATOM 517 CA LEU B 15 2.193 -1.236 -0.389 1.00 0.00 C ATOM 518 C LEU B 15 2.917 -1.348 -1.731 1.00 0.00 C ATOM 519 O LEU B 15 3.532 -0.409 -2.195 1.00 0.00 O ATOM 520 CB LEU B 15 3.179 -1.423 0.763 1.00 0.00 C ATOM 521 CG LEU B 15 2.491 -1.016 2.060 1.00 0.00 C ATOM 522 CD1 LEU B 15 2.986 -1.893 3.205 1.00 0.00 C ATOM 523 CD2 LEU B 15 2.810 0.446 2.366 1.00 0.00 C ATOM 0 H LEU B 15 1.338 -3.032 0.372 1.00 0.00 H new ATOM 0 HA LEU B 15 1.739 -0.248 -0.319 1.00 0.00 H new ATOM 0 HB2 LEU B 15 3.505 -2.462 0.817 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.070 -0.817 0.601 1.00 0.00 H new ATOM 0 HG LEU B 15 1.414 -1.142 1.951 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.491 -1.598 4.130 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.758 -2.937 2.989 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.064 -1.773 3.316 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.319 0.739 3.294 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.888 0.569 2.472 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.451 1.075 1.551 1.00 0.00 H new ATOM 535 N GLU B 16 2.832 -2.483 -2.368 1.00 0.00 N ATOM 536 CA GLU B 16 3.500 -2.639 -3.688 1.00 0.00 C ATOM 537 C GLU B 16 2.769 -1.763 -4.705 1.00 0.00 C ATOM 538 O GLU B 16 3.308 -1.393 -5.730 1.00 0.00 O ATOM 539 CB GLU B 16 3.431 -4.103 -4.130 1.00 0.00 C ATOM 540 CG GLU B 16 4.182 -4.275 -5.452 1.00 0.00 C ATOM 541 CD GLU B 16 5.163 -5.443 -5.332 1.00 0.00 C ATOM 542 OE1 GLU B 16 5.783 -5.566 -4.289 1.00 0.00 O ATOM 543 OE2 GLU B 16 5.276 -6.195 -6.286 1.00 0.00 O ATOM 0 H GLU B 16 2.331 -3.305 -2.032 1.00 0.00 H new ATOM 0 HA GLU B 16 4.546 -2.340 -3.616 1.00 0.00 H new ATOM 0 HB2 GLU B 16 3.868 -4.745 -3.365 1.00 0.00 H new ATOM 0 HB3 GLU B 16 2.392 -4.409 -4.248 1.00 0.00 H new ATOM 0 HG2 GLU B 16 3.477 -4.460 -6.262 1.00 0.00 H new ATOM 0 HG3 GLU B 16 4.719 -3.359 -5.700 1.00 0.00 H new ATOM 550 N LEU B 17 1.539 -1.426 -4.421 1.00 0.00 N ATOM 551 CA LEU B 17 0.761 -0.568 -5.358 1.00 0.00 C ATOM 552 C LEU B 17 1.030 0.901 -5.035 1.00 0.00 C ATOM 553 O LEU B 17 1.458 1.662 -5.882 1.00 0.00 O ATOM 554 CB LEU B 17 -0.732 -0.858 -5.190 1.00 0.00 C ATOM 555 CG LEU B 17 -1.444 -0.654 -6.527 1.00 0.00 C ATOM 556 CD1 LEU B 17 -1.405 -1.954 -7.330 1.00 0.00 C ATOM 557 CD2 LEU B 17 -2.901 -0.257 -6.271 1.00 0.00 C ATOM 0 H LEU B 17 1.039 -1.709 -3.578 1.00 0.00 H new ATOM 0 HA LEU B 17 1.061 -0.780 -6.384 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.878 -1.880 -4.840 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.159 -0.199 -4.434 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.944 0.135 -7.089 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.913 -1.808 -8.283 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.369 -2.239 -7.511 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.906 -2.743 -6.769 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -3.411 -0.111 -7.223 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -3.400 -1.047 -5.710 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -2.930 0.670 -5.698 1.00 0.00 H new ATOM 569 N VAL B 18 0.789 1.310 -3.817 1.00 0.00 N ATOM 570 CA VAL B 18 1.041 2.736 -3.457 1.00 0.00 C ATOM 571 C VAL B 18 2.444 3.115 -3.909 1.00 0.00 C ATOM 572 O VAL B 18 2.659 4.139 -4.525 1.00 0.00 O ATOM 573 CB VAL B 18 0.965 2.950 -1.941 1.00 0.00 C ATOM 574 CG1 VAL B 18 0.449 4.358 -1.658 1.00 0.00 C ATOM 575 CG2 VAL B 18 0.027 1.932 -1.302 1.00 0.00 C ATOM 0 H VAL B 18 0.432 0.724 -3.062 1.00 0.00 H new ATOM 0 HA VAL B 18 0.282 3.348 -3.944 1.00 0.00 H new ATOM 0 HB VAL B 18 1.961 2.823 -1.517 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.393 4.515 -0.581 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.128 5.089 -2.097 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -0.543 4.476 -2.094 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.014 2.100 -0.226 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.972 2.042 -1.724 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.395 0.925 -1.498 1.00 0.00 H new ATOM 585 N CYS B 19 3.404 2.297 -3.588 1.00 0.00 N ATOM 586 CA CYS B 19 4.800 2.611 -3.975 1.00 0.00 C ATOM 587 C CYS B 19 5.055 2.147 -5.411 1.00 0.00 C ATOM 588 O CYS B 19 4.988 2.921 -6.344 1.00 0.00 O ATOM 589 CB CYS B 19 5.760 1.900 -3.020 1.00 0.00 C ATOM 590 SG CYS B 19 6.780 3.126 -2.160 1.00 0.00 S ATOM 0 H CYS B 19 3.280 1.425 -3.074 1.00 0.00 H new ATOM 0 HA CYS B 19 4.962 3.687 -3.917 1.00 0.00 H new ATOM 0 HB2 CYS B 19 5.198 1.308 -2.297 1.00 0.00 H new ATOM 0 HB3 CYS B 19 6.395 1.208 -3.574 1.00 0.00 H new ATOM 595 N GLY B 20 5.350 0.889 -5.597 1.00 0.00 N ATOM 596 CA GLY B 20 5.610 0.381 -6.975 1.00 0.00 C ATOM 597 C GLY B 20 6.521 1.359 -7.721 1.00 0.00 C ATOM 598 O GLY B 20 6.204 1.812 -8.803 1.00 0.00 O ATOM 0 H GLY B 20 5.422 0.192 -4.856 1.00 0.00 H new ATOM 0 HA2 GLY B 20 6.077 -0.603 -6.928 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.669 0.262 -7.513 1.00 0.00 H new ATOM 602 N GLU B 21 7.651 1.683 -7.155 1.00 0.00 N ATOM 603 CA GLU B 21 8.579 2.630 -7.838 1.00 0.00 C ATOM 604 C GLU B 21 9.823 2.845 -6.973 1.00 0.00 C ATOM 605 O GLU B 21 10.939 2.673 -7.419 1.00 0.00 O ATOM 606 CB GLU B 21 7.872 3.969 -8.058 1.00 0.00 C ATOM 607 CG GLU B 21 8.694 4.827 -9.022 1.00 0.00 C ATOM 608 CD GLU B 21 8.400 4.401 -10.462 1.00 0.00 C ATOM 609 OE1 GLU B 21 8.486 3.216 -10.739 1.00 0.00 O ATOM 610 OE2 GLU B 21 8.095 5.270 -11.265 1.00 0.00 O ATOM 0 H GLU B 21 7.972 1.334 -6.252 1.00 0.00 H new ATOM 0 HA GLU B 21 8.876 2.213 -8.800 1.00 0.00 H new ATOM 0 HB2 GLU B 21 6.874 3.803 -8.463 1.00 0.00 H new ATOM 0 HB3 GLU B 21 7.748 4.488 -7.107 1.00 0.00 H new ATOM 0 HG2 GLU B 21 8.450 5.881 -8.886 1.00 0.00 H new ATOM 0 HG3 GLU B 21 9.757 4.716 -8.808 1.00 0.00 H new ATOM 617 N ARG B 22 9.639 3.221 -5.735 1.00 0.00 N ATOM 618 CA ARG B 22 10.812 3.449 -4.845 1.00 0.00 C ATOM 619 C ARG B 22 10.762 2.470 -3.669 1.00 0.00 C ATOM 620 O ARG B 22 11.675 2.400 -2.870 1.00 0.00 O ATOM 621 CB ARG B 22 10.776 4.884 -4.317 1.00 0.00 C ATOM 622 CG ARG B 22 10.235 5.813 -5.403 1.00 0.00 C ATOM 623 CD ARG B 22 10.958 7.160 -5.328 1.00 0.00 C ATOM 624 NE ARG B 22 10.002 8.258 -5.643 1.00 0.00 N ATOM 625 CZ ARG B 22 10.307 9.496 -5.352 1.00 0.00 C ATOM 626 NH1 ARG B 22 11.447 9.775 -4.779 1.00 0.00 N ATOM 627 NH2 ARG B 22 9.467 10.455 -5.631 1.00 0.00 N ATOM 0 H ARG B 22 8.728 3.380 -5.303 1.00 0.00 H new ATOM 0 HA ARG B 22 11.732 3.290 -5.408 1.00 0.00 H new ATOM 0 HB2 ARG B 22 10.147 4.940 -3.429 1.00 0.00 H new ATOM 0 HB3 ARG B 22 11.776 5.199 -4.020 1.00 0.00 H new ATOM 0 HG2 ARG B 22 10.380 5.364 -6.386 1.00 0.00 H new ATOM 0 HG3 ARG B 22 9.162 5.956 -5.273 1.00 0.00 H new ATOM 0 HD2 ARG B 22 11.378 7.304 -4.332 1.00 0.00 H new ATOM 0 HD3 ARG B 22 11.791 7.177 -6.031 1.00 0.00 H new ATOM 0 HE ARG B 22 9.109 8.044 -6.086 1.00 0.00 H new ATOM 0 HH11 ARG B 22 12.103 9.026 -4.557 1.00 0.00 H new ATOM 0 HH12 ARG B 22 11.681 10.742 -4.554 1.00 0.00 H new ATOM 0 HH21 ARG B 22 8.575 10.238 -6.075 1.00 0.00 H new ATOM 0 HH22 ARG B 22 9.703 11.421 -5.405 1.00 0.00 H new ATOM 641 N GLY B 23 9.704 1.716 -3.553 1.00 0.00 N ATOM 642 CA GLY B 23 9.600 0.746 -2.426 1.00 0.00 C ATOM 643 C GLY B 23 9.147 1.480 -1.163 1.00 0.00 C ATOM 644 O GLY B 23 9.254 2.686 -1.063 1.00 0.00 O ATOM 0 H GLY B 23 8.907 1.729 -4.189 1.00 0.00 H new ATOM 0 HA2 GLY B 23 8.891 -0.043 -2.675 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.564 0.266 -2.255 1.00 0.00 H new ATOM 648 N PHE B 24 8.642 0.763 -0.196 1.00 0.00 N ATOM 649 CA PHE B 24 8.182 1.424 1.057 1.00 0.00 C ATOM 650 C PHE B 24 8.983 0.888 2.245 1.00 0.00 C ATOM 651 O PHE B 24 9.970 0.199 2.082 1.00 0.00 O ATOM 652 CB PHE B 24 6.695 1.136 1.268 1.00 0.00 C ATOM 653 CG PHE B 24 6.381 -0.261 0.799 1.00 0.00 C ATOM 654 CD1 PHE B 24 6.225 -0.511 -0.565 1.00 0.00 C ATOM 655 CD2 PHE B 24 6.243 -1.302 1.724 1.00 0.00 C ATOM 656 CE1 PHE B 24 5.928 -1.804 -1.012 1.00 0.00 C ATOM 657 CE2 PHE B 24 5.947 -2.597 1.280 1.00 0.00 C ATOM 658 CZ PHE B 24 5.788 -2.847 -0.088 1.00 0.00 C ATOM 0 H PHE B 24 8.528 -0.250 -0.220 1.00 0.00 H new ATOM 0 HA PHE B 24 8.335 2.500 0.977 1.00 0.00 H new ATOM 0 HB2 PHE B 24 6.439 1.243 2.322 1.00 0.00 H new ATOM 0 HB3 PHE B 24 6.092 1.859 0.719 1.00 0.00 H new ATOM 0 HD1 PHE B 24 6.334 0.294 -1.277 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.365 -1.107 2.779 1.00 0.00 H new ATOM 0 HE1 PHE B 24 5.807 -1.997 -2.068 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.842 -3.402 1.992 1.00 0.00 H new ATOM 0 HZ PHE B 24 5.557 -3.845 -0.431 1.00 0.00 H new ATOM 668 N PHE B 25 8.565 1.201 3.442 1.00 0.00 N ATOM 669 CA PHE B 25 9.304 0.714 4.641 1.00 0.00 C ATOM 670 C PHE B 25 8.861 -0.714 4.970 1.00 0.00 C ATOM 671 O PHE B 25 9.675 -1.592 5.177 1.00 0.00 O ATOM 672 CB PHE B 25 9.006 1.628 5.832 1.00 0.00 C ATOM 673 CG PHE B 25 9.252 3.064 5.441 1.00 0.00 C ATOM 674 CD1 PHE B 25 10.484 3.443 4.895 1.00 0.00 C ATOM 675 CD2 PHE B 25 8.245 4.018 5.625 1.00 0.00 C ATOM 676 CE1 PHE B 25 10.711 4.777 4.533 1.00 0.00 C ATOM 677 CE2 PHE B 25 8.469 5.353 5.263 1.00 0.00 C ATOM 678 CZ PHE B 25 9.703 5.733 4.718 1.00 0.00 C ATOM 0 H PHE B 25 7.744 1.773 3.641 1.00 0.00 H new ATOM 0 HA PHE B 25 10.374 0.724 4.435 1.00 0.00 H new ATOM 0 HB2 PHE B 25 7.972 1.500 6.152 1.00 0.00 H new ATOM 0 HB3 PHE B 25 9.638 1.357 6.678 1.00 0.00 H new ATOM 0 HD1 PHE B 25 11.260 2.706 4.753 1.00 0.00 H new ATOM 0 HD2 PHE B 25 7.295 3.725 6.046 1.00 0.00 H new ATOM 0 HE1 PHE B 25 11.662 5.069 4.112 1.00 0.00 H new ATOM 0 HE2 PHE B 25 7.691 6.089 5.404 1.00 0.00 H new ATOM 0 HZ PHE B 25 9.877 6.762 4.441 1.00 0.00 H new ATOM 688 N TYR B 26 7.580 -0.953 5.020 1.00 0.00 N ATOM 689 CA TYR B 26 7.091 -2.325 5.335 1.00 0.00 C ATOM 690 C TYR B 26 7.901 -3.352 4.540 1.00 0.00 C ATOM 691 O TYR B 26 7.753 -3.478 3.340 1.00 0.00 O ATOM 692 CB TYR B 26 5.612 -2.440 4.960 1.00 0.00 C ATOM 693 CG TYR B 26 5.099 -3.806 5.349 1.00 0.00 C ATOM 694 CD1 TYR B 26 5.075 -4.187 6.695 1.00 0.00 C ATOM 695 CD2 TYR B 26 4.647 -4.691 4.362 1.00 0.00 C ATOM 696 CE1 TYR B 26 4.599 -5.453 7.056 1.00 0.00 C ATOM 697 CE2 TYR B 26 4.171 -5.956 4.724 1.00 0.00 C ATOM 698 CZ TYR B 26 4.147 -6.337 6.070 1.00 0.00 C ATOM 699 OH TYR B 26 3.679 -7.587 6.424 1.00 0.00 O ATOM 0 H TYR B 26 6.851 -0.259 4.857 1.00 0.00 H new ATOM 0 HA TYR B 26 7.210 -2.516 6.402 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.036 -1.666 5.467 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.484 -2.283 3.889 1.00 0.00 H new ATOM 0 HD1 TYR B 26 5.424 -3.504 7.456 1.00 0.00 H new ATOM 0 HD2 TYR B 26 4.666 -4.397 3.323 1.00 0.00 H new ATOM 0 HE1 TYR B 26 4.581 -5.747 8.095 1.00 0.00 H new ATOM 0 HE2 TYR B 26 3.822 -6.639 3.964 1.00 0.00 H new ATOM 0 HH TYR B 26 3.403 -8.073 5.619 1.00 0.00 H new