USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 257 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 169:sc= -0.991! USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.232 K(o=-0.23,f=-1.9!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.002 USER MOD Single : A 15 GLN : amide:sc= -0.785 K(o=-0.78,f=-3.9!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.0115 USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.987! C(o=-0.99!,f=-1.7!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS :FLIP no HD1:sc= -0.408 F(o=-1.7,f=-0.41) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.291 2.358 3.003 1.00 0.00 N ATOM 11 CA ILE A 2 -4.876 2.559 2.602 1.00 0.00 C ATOM 12 C ILE A 2 -4.741 3.940 1.963 1.00 0.00 C ATOM 13 O ILE A 2 -3.918 4.744 2.350 1.00 0.00 O ATOM 14 CB ILE A 2 -4.482 1.486 1.587 1.00 0.00 C ATOM 15 CG1 ILE A 2 -4.504 0.112 2.261 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.078 1.776 1.064 1.00 0.00 C ATOM 17 CD1 ILE A 2 -4.549 -0.980 1.190 1.00 0.00 C ATOM 0 HA ILE A 2 -4.225 2.487 3.473 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.188 1.492 0.757 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.620 -0.013 2.886 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.371 0.030 2.916 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.794 1.012 0.340 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.063 2.754 0.584 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.372 1.769 1.894 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.565 -1.959 1.669 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.447 -0.858 0.584 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.668 -0.902 0.553 1.00 0.00 H new ATOM 29 N VAL A 3 -5.556 4.210 0.985 1.00 0.00 N ATOM 30 CA VAL A 3 -5.511 5.527 0.302 1.00 0.00 C ATOM 31 C VAL A 3 -5.345 6.642 1.340 1.00 0.00 C ATOM 32 O VAL A 3 -4.572 7.561 1.158 1.00 0.00 O ATOM 33 CB VAL A 3 -6.819 5.695 -0.491 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.288 7.158 -0.514 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.585 5.214 -1.920 1.00 0.00 C ATOM 0 H VAL A 3 -6.260 3.565 0.626 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.663 5.582 -0.381 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.597 5.107 -0.005 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.214 7.234 -1.084 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.460 7.501 0.506 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.523 7.778 -0.981 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.503 5.326 -2.497 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.794 5.807 -2.379 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.291 4.165 -1.907 1.00 0.00 H new ATOM 45 N GLU A 4 -6.071 6.571 2.418 1.00 0.00 N ATOM 46 CA GLU A 4 -5.964 7.629 3.457 1.00 0.00 C ATOM 47 C GLU A 4 -4.495 7.995 3.686 1.00 0.00 C ATOM 48 O GLU A 4 -4.135 9.156 3.698 1.00 0.00 O ATOM 49 CB GLU A 4 -6.572 7.123 4.767 1.00 0.00 C ATOM 50 CG GLU A 4 -7.846 7.912 5.076 1.00 0.00 C ATOM 51 CD GLU A 4 -7.985 8.086 6.590 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.968 8.265 7.241 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.104 8.040 7.072 1.00 0.00 O ATOM 0 H GLU A 4 -6.735 5.825 2.625 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.504 8.514 3.119 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.800 6.060 4.688 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.855 7.236 5.580 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.810 8.887 4.589 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.716 7.389 4.678 1.00 0.00 H new ATOM 60 N GLN A 5 -3.643 7.029 3.890 1.00 0.00 N ATOM 61 CA GLN A 5 -2.211 7.360 4.137 1.00 0.00 C ATOM 62 C GLN A 5 -1.338 7.005 2.927 1.00 0.00 C ATOM 63 O GLN A 5 -0.302 7.603 2.713 1.00 0.00 O ATOM 64 CB GLN A 5 -1.713 6.592 5.361 1.00 0.00 C ATOM 65 CG GLN A 5 -2.294 7.221 6.631 1.00 0.00 C ATOM 66 CD GLN A 5 -1.165 7.514 7.620 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.122 6.891 7.572 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.327 8.444 8.520 1.00 0.00 N ATOM 0 H GLN A 5 -3.872 6.035 3.897 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.137 8.434 4.310 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.010 5.545 5.292 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.624 6.613 5.398 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.823 8.141 6.384 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.021 6.547 7.083 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.202 8.967 8.561 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.579 8.648 9.183 1.00 0.00 H new ATOM 77 N CYS A 6 -1.722 6.037 2.142 1.00 0.00 N ATOM 78 CA CYS A 6 -0.873 5.667 0.973 1.00 0.00 C ATOM 79 C CYS A 6 -1.294 6.485 -0.244 1.00 0.00 C ATOM 80 O CYS A 6 -0.633 6.488 -1.264 1.00 0.00 O ATOM 81 CB CYS A 6 -1.033 4.175 0.674 1.00 0.00 C ATOM 82 SG CYS A 6 0.093 3.232 1.734 1.00 0.00 S ATOM 0 H CYS A 6 -2.576 5.491 2.256 1.00 0.00 H new ATOM 0 HA CYS A 6 0.172 5.877 1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.063 3.865 0.850 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.815 3.977 -0.376 1.00 0.00 H new ATOM 87 N CYS A 7 -2.389 7.179 -0.151 1.00 0.00 N ATOM 88 CA CYS A 7 -2.848 7.994 -1.307 1.00 0.00 C ATOM 89 C CYS A 7 -3.048 9.448 -0.870 1.00 0.00 C ATOM 90 O CYS A 7 -3.054 10.351 -1.683 1.00 0.00 O ATOM 91 CB CYS A 7 -4.162 7.422 -1.832 1.00 0.00 C ATOM 92 SG CYS A 7 -4.825 8.508 -3.119 1.00 0.00 S ATOM 0 H CYS A 7 -2.987 7.218 0.675 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.098 7.965 -2.097 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.000 6.422 -2.234 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.880 7.326 -1.017 1.00 0.00 H new ATOM 97 N THR A 8 -3.198 9.686 0.405 1.00 0.00 N ATOM 98 CA THR A 8 -3.382 11.084 0.881 1.00 0.00 C ATOM 99 C THR A 8 -2.182 11.458 1.755 1.00 0.00 C ATOM 100 O THR A 8 -1.825 12.612 1.885 1.00 0.00 O ATOM 101 CB THR A 8 -4.701 11.183 1.670 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.749 11.536 0.779 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.600 12.243 2.772 1.00 0.00 C ATOM 0 H THR A 8 -3.201 8.974 1.135 1.00 0.00 H new ATOM 0 HA THR A 8 -3.438 11.777 0.042 1.00 0.00 H new ATOM 0 HB THR A 8 -4.904 10.218 2.133 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.592 11.599 1.274 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.544 12.294 3.315 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.799 11.976 3.461 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.386 13.214 2.325 1.00 0.00 H new ATOM 111 N SER A 9 -1.552 10.481 2.341 1.00 0.00 N ATOM 112 CA SER A 9 -0.365 10.750 3.195 1.00 0.00 C ATOM 113 C SER A 9 0.874 10.141 2.523 1.00 0.00 C ATOM 114 O SER A 9 1.089 10.320 1.340 1.00 0.00 O ATOM 115 CB SER A 9 -0.590 10.125 4.569 1.00 0.00 C ATOM 116 OG SER A 9 0.270 10.745 5.517 1.00 0.00 O ATOM 0 H SER A 9 -1.812 9.498 2.264 1.00 0.00 H new ATOM 0 HA SER A 9 -0.214 11.823 3.316 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.630 10.248 4.871 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.394 9.054 4.530 1.00 0.00 H new ATOM 0 HG SER A 9 0.125 10.346 6.400 1.00 0.00 H new ATOM 122 N ILE A 10 1.691 9.423 3.249 1.00 0.00 N ATOM 123 CA ILE A 10 2.898 8.818 2.618 1.00 0.00 C ATOM 124 C ILE A 10 2.841 7.295 2.757 1.00 0.00 C ATOM 125 O ILE A 10 2.723 6.763 3.842 1.00 0.00 O ATOM 126 CB ILE A 10 4.153 9.349 3.312 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.324 10.840 3.001 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.378 8.580 2.813 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.117 11.084 1.504 1.00 0.00 C ATOM 0 H ILE A 10 1.575 9.231 4.244 1.00 0.00 H new ATOM 0 HA ILE A 10 2.927 9.082 1.561 1.00 0.00 H new ATOM 0 HB ILE A 10 4.053 9.214 4.389 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.607 11.426 3.577 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.319 11.171 3.299 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.272 8.959 3.308 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.259 7.520 3.039 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.476 8.712 1.736 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.240 12.145 1.288 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.851 10.511 0.937 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.113 10.769 1.220 1.00 0.00 H new ATOM 141 N CYS A 11 2.927 6.587 1.661 1.00 0.00 N ATOM 142 CA CYS A 11 2.881 5.098 1.730 1.00 0.00 C ATOM 143 C CYS A 11 4.267 4.567 2.106 1.00 0.00 C ATOM 144 O CYS A 11 5.197 4.624 1.326 1.00 0.00 O ATOM 145 CB CYS A 11 2.465 4.539 0.367 1.00 0.00 C ATOM 146 SG CYS A 11 1.718 2.903 0.580 1.00 0.00 S ATOM 0 H CYS A 11 3.027 6.975 0.723 1.00 0.00 H new ATOM 0 HA CYS A 11 2.157 4.786 2.483 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.756 5.214 -0.112 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.333 4.470 -0.289 1.00 0.00 H new ATOM 151 N SER A 12 4.415 4.057 3.299 1.00 0.00 N ATOM 152 CA SER A 12 5.742 3.530 3.730 1.00 0.00 C ATOM 153 C SER A 12 5.857 2.048 3.369 1.00 0.00 C ATOM 154 O SER A 12 4.875 1.336 3.300 1.00 0.00 O ATOM 155 CB SER A 12 5.881 3.697 5.242 1.00 0.00 C ATOM 156 OG SER A 12 4.591 3.853 5.818 1.00 0.00 O ATOM 0 H SER A 12 3.673 3.982 3.995 1.00 0.00 H new ATOM 0 HA SER A 12 6.532 4.083 3.222 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.381 2.828 5.671 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.500 4.565 5.468 1.00 0.00 H new ATOM 0 HG SER A 12 4.658 3.784 6.793 1.00 0.00 H new ATOM 162 N LEU A 13 7.054 1.577 3.140 1.00 0.00 N ATOM 163 CA LEU A 13 7.240 0.142 2.784 1.00 0.00 C ATOM 164 C LEU A 13 6.844 -0.743 3.968 1.00 0.00 C ATOM 165 O LEU A 13 6.369 -1.848 3.795 1.00 0.00 O ATOM 166 CB LEU A 13 8.703 -0.109 2.430 1.00 0.00 C ATOM 167 CG LEU A 13 8.766 -1.043 1.223 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.116 -2.381 1.576 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.017 -0.409 0.048 1.00 0.00 C ATOM 0 H LEU A 13 7.912 2.126 3.185 1.00 0.00 H new ATOM 0 HA LEU A 13 6.610 -0.099 1.928 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.203 0.833 2.205 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.225 -0.553 3.278 1.00 0.00 H new ATOM 0 HG LEU A 13 9.808 -1.207 0.947 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.162 -3.046 0.714 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.648 -2.834 2.413 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.075 -2.218 1.853 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.062 -1.075 -0.814 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.976 -0.245 0.326 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.479 0.545 -0.206 1.00 0.00 H new ATOM 181 N TYR A 14 7.039 -0.272 5.169 1.00 0.00 N ATOM 182 CA TYR A 14 6.672 -1.096 6.355 1.00 0.00 C ATOM 183 C TYR A 14 5.165 -0.994 6.600 1.00 0.00 C ATOM 184 O TYR A 14 4.532 -1.934 7.035 1.00 0.00 O ATOM 185 CB TYR A 14 7.428 -0.589 7.586 1.00 0.00 C ATOM 186 CG TYR A 14 7.208 0.896 7.742 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.997 1.375 8.257 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.218 1.795 7.373 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.794 2.754 8.405 1.00 0.00 C ATOM 190 CE2 TYR A 14 8.015 3.174 7.521 1.00 0.00 C ATOM 191 CZ TYR A 14 6.803 3.654 8.036 1.00 0.00 C ATOM 192 OH TYR A 14 6.604 5.011 8.181 1.00 0.00 O ATOM 0 H TYR A 14 7.435 0.644 5.380 1.00 0.00 H new ATOM 0 HA TYR A 14 6.940 -2.136 6.171 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.084 -1.113 8.478 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.492 -0.800 7.483 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.219 0.681 8.540 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.152 1.426 6.975 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.860 3.123 8.803 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.793 3.867 7.238 1.00 0.00 H new ATOM 0 HH TYR A 14 7.402 5.493 7.879 1.00 0.00 H new ATOM 202 N GLN A 15 4.587 0.142 6.321 1.00 0.00 N ATOM 203 CA GLN A 15 3.122 0.306 6.535 1.00 0.00 C ATOM 204 C GLN A 15 2.361 -0.601 5.572 1.00 0.00 C ATOM 205 O GLN A 15 1.585 -1.442 5.983 1.00 0.00 O ATOM 206 CB GLN A 15 2.731 1.765 6.287 1.00 0.00 C ATOM 207 CG GLN A 15 1.297 2.003 6.767 1.00 0.00 C ATOM 208 CD GLN A 15 1.286 2.168 8.289 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.643 1.262 9.013 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.884 3.297 8.806 1.00 0.00 N ATOM 0 H GLN A 15 5.067 0.964 5.954 1.00 0.00 H new ATOM 0 HA GLN A 15 2.871 0.034 7.560 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.416 2.430 6.813 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.813 1.998 5.225 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.887 2.894 6.291 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.662 1.166 6.477 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.584 4.058 8.197 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.870 3.418 9.819 1.00 0.00 H new ATOM 219 N LEU A 16 2.574 -0.447 4.297 1.00 0.00 N ATOM 220 CA LEU A 16 1.860 -1.309 3.328 1.00 0.00 C ATOM 221 C LEU A 16 2.257 -2.766 3.581 1.00 0.00 C ATOM 222 O LEU A 16 1.518 -3.685 3.291 1.00 0.00 O ATOM 223 CB LEU A 16 2.206 -0.850 1.920 1.00 0.00 C ATOM 224 CG LEU A 16 3.234 -1.760 1.280 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.328 -1.376 -0.176 1.00 0.00 C ATOM 226 CD2 LEU A 16 4.584 -1.571 1.967 1.00 0.00 C ATOM 0 H LEU A 16 3.210 0.237 3.888 1.00 0.00 H new ATOM 0 HA LEU A 16 0.779 -1.234 3.446 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.303 -0.832 1.309 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.590 0.170 1.952 1.00 0.00 H new ATOM 0 HG LEU A 16 2.947 -2.807 1.379 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.061 -2.011 -0.673 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.355 -1.505 -0.650 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.636 -0.334 -0.258 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.322 -2.227 1.505 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.904 -0.534 1.862 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.492 -1.817 3.025 1.00 0.00 H new ATOM 238 N GLU A 17 3.411 -2.982 4.149 1.00 0.00 N ATOM 239 CA GLU A 17 3.832 -4.373 4.451 1.00 0.00 C ATOM 240 C GLU A 17 2.822 -4.940 5.438 1.00 0.00 C ATOM 241 O GLU A 17 2.375 -6.065 5.330 1.00 0.00 O ATOM 242 CB GLU A 17 5.226 -4.362 5.081 1.00 0.00 C ATOM 243 CG GLU A 17 6.272 -4.720 4.023 1.00 0.00 C ATOM 244 CD GLU A 17 6.650 -6.196 4.156 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.751 -7.022 4.148 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.833 -6.476 4.264 1.00 0.00 O ATOM 0 H GLU A 17 4.077 -2.256 4.415 1.00 0.00 H new ATOM 0 HA GLU A 17 3.870 -4.978 3.545 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.439 -3.378 5.499 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.269 -5.074 5.905 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.878 -4.523 3.026 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.157 -4.095 4.145 1.00 0.00 H new ATOM 253 N ASN A 18 2.442 -4.133 6.381 1.00 0.00 N ATOM 254 CA ASN A 18 1.432 -4.555 7.383 1.00 0.00 C ATOM 255 C ASN A 18 0.058 -4.518 6.719 1.00 0.00 C ATOM 256 O ASN A 18 -0.853 -5.229 7.095 1.00 0.00 O ATOM 257 CB ASN A 18 1.461 -3.580 8.560 1.00 0.00 C ATOM 258 CG ASN A 18 2.237 -4.200 9.722 1.00 0.00 C ATOM 259 OD1 ASN A 18 3.394 -3.890 9.930 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.647 -5.070 10.494 1.00 0.00 N ATOM 0 H ASN A 18 2.794 -3.183 6.502 1.00 0.00 H new ATOM 0 HA ASN A 18 1.645 -5.561 7.745 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.928 -2.643 8.257 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.444 -3.343 8.874 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.156 -5.490 11.272 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.676 -5.331 10.320 1.00 0.00 H new ATOM 267 N TYR A 19 -0.087 -3.690 5.720 1.00 0.00 N ATOM 268 CA TYR A 19 -1.384 -3.590 5.003 1.00 0.00 C ATOM 269 C TYR A 19 -1.751 -4.962 4.432 1.00 0.00 C ATOM 270 O TYR A 19 -2.880 -5.211 4.062 1.00 0.00 O ATOM 271 CB TYR A 19 -1.246 -2.573 3.863 1.00 0.00 C ATOM 272 CG TYR A 19 -1.344 -1.161 4.405 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.413 -0.931 5.787 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.362 -0.077 3.516 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.502 0.378 6.278 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.450 1.232 4.008 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.521 1.460 5.387 1.00 0.00 C ATOM 278 OH TYR A 19 -1.608 2.749 5.871 1.00 0.00 O ATOM 0 H TYR A 19 0.646 -3.074 5.369 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.167 -3.265 5.688 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.290 -2.710 3.357 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.026 -2.740 3.121 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.397 -1.764 6.474 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.308 -0.251 2.451 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.556 0.553 7.342 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.463 2.066 3.322 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.608 3.380 5.122 1.00 0.00 H new ATOM 288 N CYS A 20 -0.800 -5.857 4.362 1.00 0.00 N ATOM 289 CA CYS A 20 -1.093 -7.213 3.820 1.00 0.00 C ATOM 290 C CYS A 20 -1.227 -8.205 4.978 1.00 0.00 C ATOM 291 O CYS A 20 -0.512 -8.129 5.957 1.00 0.00 O ATOM 292 CB CYS A 20 0.049 -7.654 2.902 1.00 0.00 C ATOM 293 SG CYS A 20 -0.288 -9.318 2.278 1.00 0.00 S ATOM 0 H CYS A 20 0.165 -5.706 4.657 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.024 -7.185 3.254 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.152 -6.956 2.071 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.993 -7.642 3.447 1.00 0.00 H new ATOM 0 HG CYS A 20 0.681 -9.693 1.496 1.00 0.00 H new ATOM 352 N ASN B 3 8.204 6.506 -0.617 1.00 0.00 N ATOM 353 CA ASN B 3 7.292 7.001 0.452 1.00 0.00 C ATOM 354 C ASN B 3 6.442 8.148 -0.097 1.00 0.00 C ATOM 355 O ASN B 3 6.325 9.193 0.511 1.00 0.00 O ATOM 356 CB ASN B 3 8.115 7.504 1.644 1.00 0.00 C ATOM 357 CG ASN B 3 9.460 6.774 1.695 1.00 0.00 C ATOM 358 OD1 ASN B 3 10.266 6.898 0.794 1.00 0.00 O ATOM 359 ND2 ASN B 3 9.738 6.013 2.718 1.00 0.00 N ATOM 0 HA ASN B 3 6.645 6.187 0.778 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.278 8.578 1.557 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.566 7.339 2.571 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.631 5.523 2.761 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.062 5.909 3.475 1.00 0.00 H new ATOM 366 N GLN B 4 5.856 7.968 -1.249 1.00 0.00 N ATOM 367 CA GLN B 4 5.023 9.050 -1.837 1.00 0.00 C ATOM 368 C GLN B 4 3.584 8.560 -2.005 1.00 0.00 C ATOM 369 O GLN B 4 3.219 7.496 -1.541 1.00 0.00 O ATOM 370 CB GLN B 4 5.591 9.426 -3.204 1.00 0.00 C ATOM 371 CG GLN B 4 6.423 10.705 -3.082 1.00 0.00 C ATOM 372 CD GLN B 4 6.689 11.275 -4.475 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.222 10.597 -5.331 1.00 0.00 O ATOM 374 NE2 GLN B 4 6.339 12.504 -4.743 1.00 0.00 N ATOM 0 H GLN B 4 5.919 7.117 -1.807 1.00 0.00 H new ATOM 0 HA GLN B 4 5.032 9.918 -1.178 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.209 8.614 -3.588 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.780 9.575 -3.917 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.895 11.438 -2.472 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.366 10.491 -2.579 1.00 0.00 H new ATOM 0 HE21 GLN B 4 5.891 13.075 -4.026 1.00 0.00 H new ATOM 0 HE22 GLN B 4 6.513 12.893 -5.670 1.00 0.00 H new ATOM 383 N HIS B 5 2.762 9.330 -2.667 1.00 0.00 N ATOM 384 CA HIS B 5 1.352 8.922 -2.873 1.00 0.00 C ATOM 385 C HIS B 5 1.271 7.958 -4.059 1.00 0.00 C ATOM 386 O HIS B 5 1.481 8.338 -5.194 1.00 0.00 O ATOM 387 CB HIS B 5 0.498 10.158 -3.156 1.00 0.00 C ATOM 388 CG HIS B 5 0.859 11.252 -2.188 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.927 12.105 -2.154 1.00 0.00 N flip ATOM 390 CD2 HIS B 5 0.061 11.546 -1.105 1.00 0.00 C flip ATOM 391 CE1 HIS B 5 1.801 12.930 -1.057 1.00 0.00 C flip ATOM 392 NE2 HIS B 5 0.655 12.556 -0.452 1.00 0.00 N flip ATOM 0 H HIS B 5 3.014 10.230 -3.075 1.00 0.00 H new ATOM 0 HA HIS B 5 0.981 8.426 -1.976 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.658 10.497 -4.180 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.560 9.911 -3.064 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -0.864 11.058 -0.834 1.00 0.00 H new ATOM 0 HE1 HIS B 5 2.478 13.712 -0.747 1.00 0.00 H new ATOM 0 HE2 HIS B 5 0.286 12.987 0.396 1.00 0.00 H new ATOM 400 N LEU B 6 0.972 6.715 -3.806 1.00 0.00 N ATOM 401 CA LEU B 6 0.884 5.723 -4.917 1.00 0.00 C ATOM 402 C LEU B 6 -0.580 5.345 -5.155 1.00 0.00 C ATOM 403 O LEU B 6 -0.865 4.326 -5.722 1.00 0.00 O ATOM 404 CB LEU B 6 1.678 4.463 -4.552 1.00 0.00 C ATOM 405 CG LEU B 6 1.886 4.383 -3.037 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.539 4.185 -2.342 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.800 3.203 -2.714 1.00 0.00 C ATOM 0 H LEU B 6 0.784 6.341 -2.876 1.00 0.00 H new ATOM 0 HA LEU B 6 1.300 6.165 -5.823 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.147 3.577 -4.900 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.643 4.475 -5.058 1.00 0.00 H new ATOM 0 HG LEU B 6 2.342 5.309 -2.685 1.00 0.00 H new ATOM 0 HD11 LEU B 6 0.691 4.128 -1.264 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -0.116 5.025 -2.573 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.081 3.260 -2.693 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.950 3.143 -1.636 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.341 2.280 -3.068 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.762 3.342 -3.207 1.00 0.00 H new ATOM 419 N CYS B 7 -1.484 6.174 -4.710 1.00 0.00 N ATOM 420 CA CYS B 7 -2.969 5.938 -4.860 1.00 0.00 C ATOM 421 C CYS B 7 -3.342 4.683 -5.680 1.00 0.00 C ATOM 422 O CYS B 7 -2.796 4.401 -6.730 1.00 0.00 O ATOM 423 CB CYS B 7 -3.592 7.162 -5.532 1.00 0.00 C ATOM 424 SG CYS B 7 -3.342 8.618 -4.486 1.00 0.00 S ATOM 0 H CYS B 7 -1.254 7.043 -4.228 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.354 5.771 -3.854 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.140 7.322 -6.511 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.657 6.997 -5.696 1.00 0.00 H new ATOM 429 N GLY B 8 -4.328 3.966 -5.194 1.00 0.00 N ATOM 430 CA GLY B 8 -4.852 2.742 -5.883 1.00 0.00 C ATOM 431 C GLY B 8 -3.811 2.078 -6.789 1.00 0.00 C ATOM 432 O GLY B 8 -2.796 1.598 -6.339 1.00 0.00 O ATOM 0 H GLY B 8 -4.806 4.186 -4.320 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.185 2.024 -5.134 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.725 3.011 -6.477 1.00 0.00 H new ATOM 436 N SER B 9 -4.105 2.020 -8.063 1.00 0.00 N ATOM 437 CA SER B 9 -3.199 1.362 -9.059 1.00 0.00 C ATOM 438 C SER B 9 -1.736 1.356 -8.600 1.00 0.00 C ATOM 439 O SER B 9 -1.054 0.357 -8.710 1.00 0.00 O ATOM 440 CB SER B 9 -3.304 2.104 -10.390 1.00 0.00 C ATOM 441 OG SER B 9 -3.647 3.462 -10.145 1.00 0.00 O ATOM 0 H SER B 9 -4.957 2.411 -8.466 1.00 0.00 H new ATOM 0 HA SER B 9 -3.515 0.324 -9.163 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.357 2.047 -10.927 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.058 1.635 -11.023 1.00 0.00 H new ATOM 0 HG SER B 9 -3.713 3.941 -10.997 1.00 0.00 H new ATOM 447 N ASP B 10 -1.233 2.455 -8.110 1.00 0.00 N ATOM 448 CA ASP B 10 0.195 2.477 -7.681 1.00 0.00 C ATOM 449 C ASP B 10 0.347 1.886 -6.275 1.00 0.00 C ATOM 450 O ASP B 10 1.353 1.281 -5.961 1.00 0.00 O ATOM 451 CB ASP B 10 0.707 3.919 -7.693 1.00 0.00 C ATOM 452 CG ASP B 10 1.523 4.162 -8.964 1.00 0.00 C ATOM 453 OD1 ASP B 10 2.511 3.470 -9.150 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.147 5.034 -9.729 1.00 0.00 O ATOM 0 H ASP B 10 -1.742 3.331 -7.989 1.00 0.00 H new ATOM 0 HA ASP B 10 0.779 1.872 -8.375 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.132 4.614 -7.648 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.322 4.105 -6.813 1.00 0.00 H new ATOM 459 N LEU B 11 -0.626 2.054 -5.423 1.00 0.00 N ATOM 460 CA LEU B 11 -0.499 1.498 -4.046 1.00 0.00 C ATOM 461 C LEU B 11 -0.760 -0.007 -4.085 1.00 0.00 C ATOM 462 O LEU B 11 -0.141 -0.770 -3.372 1.00 0.00 O ATOM 463 CB LEU B 11 -1.497 2.195 -3.109 1.00 0.00 C ATOM 464 CG LEU B 11 -2.892 1.583 -3.255 1.00 0.00 C ATOM 465 CD1 LEU B 11 -3.008 0.355 -2.353 1.00 0.00 C ATOM 466 CD2 LEU B 11 -3.937 2.617 -2.834 1.00 0.00 C ATOM 0 H LEU B 11 -1.497 2.548 -5.618 1.00 0.00 H new ATOM 0 HA LEU B 11 0.508 1.674 -3.668 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.160 2.103 -2.077 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.536 3.260 -3.338 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.056 1.289 -4.292 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -4.002 -0.081 -2.457 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.257 -0.381 -2.642 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.848 0.649 -1.316 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.934 2.189 -2.935 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.768 2.903 -1.796 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.854 3.498 -3.471 1.00 0.00 H new ATOM 478 N VAL B 12 -1.657 -0.443 -4.924 1.00 0.00 N ATOM 479 CA VAL B 12 -1.927 -1.901 -5.011 1.00 0.00 C ATOM 480 C VAL B 12 -0.732 -2.572 -5.692 1.00 0.00 C ATOM 481 O VAL B 12 -0.449 -3.734 -5.475 1.00 0.00 O ATOM 482 CB VAL B 12 -3.212 -2.148 -5.812 1.00 0.00 C ATOM 483 CG1 VAL B 12 -4.241 -1.066 -5.481 1.00 0.00 C ATOM 484 CG2 VAL B 12 -2.914 -2.112 -7.314 1.00 0.00 C ATOM 0 H VAL B 12 -2.210 0.144 -5.548 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.064 -2.320 -4.014 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.607 -3.128 -5.546 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.153 -1.244 -6.051 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.468 -1.094 -4.415 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.836 -0.088 -5.740 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.834 -2.289 -7.872 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.509 -1.136 -7.581 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.187 -2.886 -7.559 1.00 0.00 H new ATOM 494 N GLU B 13 -0.017 -1.835 -6.502 1.00 0.00 N ATOM 495 CA GLU B 13 1.172 -2.413 -7.178 1.00 0.00 C ATOM 496 C GLU B 13 2.233 -2.681 -6.114 1.00 0.00 C ATOM 497 O GLU B 13 2.757 -3.772 -5.999 1.00 0.00 O ATOM 498 CB GLU B 13 1.705 -1.419 -8.209 1.00 0.00 C ATOM 499 CG GLU B 13 1.220 -1.819 -9.603 1.00 0.00 C ATOM 500 CD GLU B 13 2.400 -2.342 -10.426 1.00 0.00 C ATOM 501 OE1 GLU B 13 3.226 -3.040 -9.861 1.00 0.00 O ATOM 502 OE2 GLU B 13 2.455 -2.038 -11.605 1.00 0.00 O ATOM 0 H GLU B 13 -0.209 -0.858 -6.722 1.00 0.00 H new ATOM 0 HA GLU B 13 0.911 -3.339 -7.690 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.364 -0.412 -7.969 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.795 -1.401 -8.183 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.450 -2.586 -9.525 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.767 -0.962 -10.102 1.00 0.00 H new ATOM 509 N ALA B 14 2.528 -1.694 -5.310 1.00 0.00 N ATOM 510 CA ALA B 14 3.525 -1.898 -4.229 1.00 0.00 C ATOM 511 C ALA B 14 3.041 -3.063 -3.369 1.00 0.00 C ATOM 512 O ALA B 14 3.810 -3.895 -2.930 1.00 0.00 O ATOM 513 CB ALA B 14 3.621 -0.630 -3.377 1.00 0.00 C ATOM 0 H ALA B 14 2.121 -0.760 -5.358 1.00 0.00 H new ATOM 0 HA ALA B 14 4.509 -2.114 -4.645 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.353 -0.780 -2.583 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.931 0.207 -4.003 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.648 -0.413 -2.937 1.00 0.00 H new ATOM 519 N LEU B 15 1.755 -3.135 -3.151 1.00 0.00 N ATOM 520 CA LEU B 15 1.186 -4.244 -2.351 1.00 0.00 C ATOM 521 C LEU B 15 1.670 -5.568 -2.938 1.00 0.00 C ATOM 522 O LEU B 15 1.806 -6.558 -2.246 1.00 0.00 O ATOM 523 CB LEU B 15 -0.341 -4.160 -2.446 1.00 0.00 C ATOM 524 CG LEU B 15 -0.935 -3.325 -1.293 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.488 -4.262 -0.222 1.00 0.00 C ATOM 526 CD2 LEU B 15 0.127 -2.411 -0.663 1.00 0.00 C ATOM 0 H LEU B 15 1.072 -2.462 -3.499 1.00 0.00 H new ATOM 0 HA LEU B 15 1.498 -4.177 -1.309 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.623 -3.716 -3.401 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.764 -5.165 -2.424 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.731 -2.701 -1.699 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.908 -3.674 0.594 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.266 -4.890 -0.655 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.685 -4.891 0.161 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.322 -1.835 0.146 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.942 -3.018 -0.268 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.516 -1.730 -1.420 1.00 0.00 H new ATOM 538 N TYR B 16 1.943 -5.585 -4.214 1.00 0.00 N ATOM 539 CA TYR B 16 2.432 -6.832 -4.858 1.00 0.00 C ATOM 540 C TYR B 16 3.911 -7.016 -4.518 1.00 0.00 C ATOM 541 O TYR B 16 4.270 -7.800 -3.663 1.00 0.00 O ATOM 542 CB TYR B 16 2.261 -6.719 -6.376 1.00 0.00 C ATOM 543 CG TYR B 16 3.085 -7.784 -7.062 1.00 0.00 C ATOM 544 CD1 TYR B 16 3.142 -9.077 -6.528 1.00 0.00 C ATOM 545 CD2 TYR B 16 3.795 -7.476 -8.230 1.00 0.00 C ATOM 546 CE1 TYR B 16 3.909 -10.065 -7.161 1.00 0.00 C ATOM 547 CE2 TYR B 16 4.561 -8.463 -8.864 1.00 0.00 C ATOM 548 CZ TYR B 16 4.618 -9.757 -8.330 1.00 0.00 C ATOM 549 OH TYR B 16 5.373 -10.729 -8.953 1.00 0.00 O ATOM 0 H TYR B 16 1.847 -4.784 -4.839 1.00 0.00 H new ATOM 0 HA TYR B 16 1.863 -7.688 -4.496 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.210 -6.831 -6.643 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.572 -5.731 -6.714 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.595 -9.313 -5.628 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.752 -6.478 -8.641 1.00 0.00 H new ATOM 0 HE1 TYR B 16 3.953 -11.062 -6.748 1.00 0.00 H new ATOM 0 HE2 TYR B 16 5.108 -8.226 -9.765 1.00 0.00 H new ATOM 0 HH TYR B 16 5.799 -10.351 -9.750 1.00 0.00 H new ATOM 559 N LEU B 17 4.775 -6.295 -5.181 1.00 0.00 N ATOM 560 CA LEU B 17 6.223 -6.424 -4.898 1.00 0.00 C ATOM 561 C LEU B 17 6.454 -6.408 -3.382 1.00 0.00 C ATOM 562 O LEU B 17 7.429 -6.936 -2.887 1.00 0.00 O ATOM 563 CB LEU B 17 6.966 -5.266 -5.574 1.00 0.00 C ATOM 564 CG LEU B 17 6.940 -4.031 -4.675 1.00 0.00 C ATOM 565 CD1 LEU B 17 8.292 -3.875 -3.975 1.00 0.00 C ATOM 566 CD2 LEU B 17 6.658 -2.789 -5.523 1.00 0.00 C ATOM 0 H LEU B 17 4.534 -5.621 -5.908 1.00 0.00 H new ATOM 0 HA LEU B 17 6.602 -7.367 -5.292 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.997 -5.555 -5.779 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.503 -5.037 -6.534 1.00 0.00 H new ATOM 0 HG LEU B 17 6.157 -4.146 -3.926 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.271 -2.993 -3.334 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.492 -4.759 -3.369 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.078 -3.762 -4.722 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.639 -1.907 -4.882 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.440 -2.676 -6.273 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.693 -2.898 -6.018 1.00 0.00 H new ATOM 578 N VAL B 18 5.558 -5.809 -2.645 1.00 0.00 N ATOM 579 CA VAL B 18 5.720 -5.760 -1.165 1.00 0.00 C ATOM 580 C VAL B 18 5.237 -7.082 -0.563 1.00 0.00 C ATOM 581 O VAL B 18 6.021 -7.891 -0.108 1.00 0.00 O ATOM 582 CB VAL B 18 4.892 -4.602 -0.600 1.00 0.00 C ATOM 583 CG1 VAL B 18 4.892 -4.666 0.928 1.00 0.00 C ATOM 584 CG2 VAL B 18 5.503 -3.272 -1.047 1.00 0.00 C ATOM 0 H VAL B 18 4.720 -5.351 -3.005 1.00 0.00 H new ATOM 0 HA VAL B 18 6.769 -5.607 -0.913 1.00 0.00 H new ATOM 0 HB VAL B 18 3.869 -4.679 -0.968 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.302 -3.841 1.327 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.459 -5.612 1.253 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.916 -4.591 1.295 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.914 -2.448 -0.645 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.526 -3.200 -0.679 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.504 -3.220 -2.136 1.00 0.00 H new