USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=11 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 15 GLN :FLIP amide:sc= 0.415 F(o=0,f=0.85) USER MOD Set 1.2: A 19 TYR OH : rot 116:sc= 0.437 USER MOD Set 2.1: A 12 SER OG : rot -178:sc= -1.72! USER MOD Set 2.2: A 14 TYR OH : rot 180:sc= 0.00171 USER MOD Single : A 5 GLN : amide:sc= -3.19 K(o=-3.2,f=-11!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00341 USER MOD Single : A 18 ASN : amide:sc= -0.199 K(o=-0.2,f=-1.5!) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : B 3 ASN :FLIP amide:sc= 0.726 F(o=-0.99,f=0.73) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -4.2! C(o=-4.2!,f=-8.5!) 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 -6.692 2.679 2.933 1.00 0.00 N ATOM 11 CA ILE A 2 -5.244 2.751 2.589 1.00 0.00 C ATOM 12 C ILE A 2 -4.942 4.095 1.924 1.00 0.00 C ATOM 13 O ILE A 2 -4.286 4.945 2.491 1.00 0.00 O ATOM 14 CB ILE A 2 -4.891 1.621 1.621 1.00 0.00 C ATOM 15 CG1 ILE A 2 -5.239 0.273 2.256 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.395 1.664 1.314 1.00 0.00 C ATOM 17 CD1 ILE A 2 -4.864 -0.854 1.291 1.00 0.00 C ATOM 0 HA ILE A 2 -4.653 2.652 3.499 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.458 1.745 0.699 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.704 0.153 3.198 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.304 0.231 2.486 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.142 0.859 0.624 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.144 2.623 0.861 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.830 1.541 2.238 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.111 -1.816 1.741 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.419 -0.736 0.360 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.795 -0.814 1.083 1.00 0.00 H new ATOM 29 N VAL A 3 -5.413 4.285 0.721 1.00 0.00 N ATOM 30 CA VAL A 3 -5.156 5.566 0.005 1.00 0.00 C ATOM 31 C VAL A 3 -5.290 6.741 0.975 1.00 0.00 C ATOM 32 O VAL A 3 -4.598 7.732 0.860 1.00 0.00 O ATOM 33 CB VAL A 3 -6.167 5.722 -1.128 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.964 4.601 -2.148 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.580 5.640 -0.555 1.00 0.00 C ATOM 0 H VAL A 3 -5.967 3.604 0.202 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.145 5.554 -0.403 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.026 6.686 -1.616 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.685 4.711 -2.958 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.953 4.656 -2.552 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.109 3.636 -1.662 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.306 5.751 -1.360 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.721 4.674 -0.070 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.723 6.437 0.175 1.00 0.00 H new ATOM 45 N GLU A 4 -6.176 6.639 1.929 1.00 0.00 N ATOM 46 CA GLU A 4 -6.352 7.750 2.903 1.00 0.00 C ATOM 47 C GLU A 4 -4.980 8.267 3.336 1.00 0.00 C ATOM 48 O GLU A 4 -4.720 9.453 3.325 1.00 0.00 O ATOM 49 CB GLU A 4 -7.117 7.242 4.127 1.00 0.00 C ATOM 50 CG GLU A 4 -7.358 8.401 5.098 1.00 0.00 C ATOM 51 CD GLU A 4 -8.781 8.316 5.653 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.447 7.332 5.375 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.180 9.236 6.347 1.00 0.00 O ATOM 0 H GLU A 4 -6.785 5.834 2.074 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.915 8.558 2.435 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.068 6.808 3.820 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.551 6.452 4.621 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.636 8.362 5.913 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.212 9.353 4.588 1.00 0.00 H new ATOM 60 N GLN A 5 -4.096 7.386 3.717 1.00 0.00 N ATOM 61 CA GLN A 5 -2.742 7.832 4.147 1.00 0.00 C ATOM 62 C GLN A 5 -1.721 7.505 3.055 1.00 0.00 C ATOM 63 O GLN A 5 -0.748 8.209 2.873 1.00 0.00 O ATOM 64 CB GLN A 5 -2.355 7.112 5.441 1.00 0.00 C ATOM 65 CG GLN A 5 -3.600 6.922 6.309 1.00 0.00 C ATOM 66 CD GLN A 5 -4.125 8.287 6.753 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.436 9.128 5.933 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.238 8.545 8.028 1.00 0.00 N ATOM 0 H GLN A 5 -4.253 6.379 3.749 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.754 8.908 4.319 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.907 6.145 5.212 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.606 7.690 5.982 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.369 6.389 5.749 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.360 6.312 7.180 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.977 7.839 8.716 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.587 9.453 8.336 1.00 0.00 H new ATOM 77 N CYS A 6 -1.935 6.446 2.323 1.00 0.00 N ATOM 78 CA CYS A 6 -0.973 6.085 1.245 1.00 0.00 C ATOM 79 C CYS A 6 -1.235 6.960 0.018 1.00 0.00 C ATOM 80 O CYS A 6 -0.468 6.975 -0.924 1.00 0.00 O ATOM 81 CB CYS A 6 -1.151 4.611 0.873 1.00 0.00 C ATOM 82 SG CYS A 6 -0.211 3.582 2.029 1.00 0.00 S ATOM 0 H CYS A 6 -2.732 5.817 2.425 1.00 0.00 H new ATOM 0 HA CYS A 6 0.046 6.247 1.596 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.207 4.341 0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.808 4.438 -0.147 1.00 0.00 H new ATOM 87 N CYS A 7 -2.314 7.693 0.023 1.00 0.00 N ATOM 88 CA CYS A 7 -2.626 8.569 -1.140 1.00 0.00 C ATOM 89 C CYS A 7 -2.806 10.009 -0.656 1.00 0.00 C ATOM 90 O CYS A 7 -2.429 10.950 -1.324 1.00 0.00 O ATOM 91 CB CYS A 7 -3.912 8.085 -1.806 1.00 0.00 C ATOM 92 SG CYS A 7 -4.135 8.939 -3.387 1.00 0.00 S ATOM 0 H CYS A 7 -2.993 7.723 0.783 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.809 8.530 -1.860 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.868 7.008 -1.966 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.765 8.276 -1.155 1.00 0.00 H new ATOM 97 N THR A 8 -3.368 10.188 0.509 1.00 0.00 N ATOM 98 CA THR A 8 -3.555 11.568 1.037 1.00 0.00 C ATOM 99 C THR A 8 -2.360 11.898 1.935 1.00 0.00 C ATOM 100 O THR A 8 -1.989 13.041 2.108 1.00 0.00 O ATOM 101 CB THR A 8 -4.892 11.642 1.808 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.725 12.617 1.196 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.675 12.022 3.280 1.00 0.00 C ATOM 0 H THR A 8 -3.704 9.440 1.116 1.00 0.00 H new ATOM 0 HA THR A 8 -3.600 12.300 0.230 1.00 0.00 H new ATOM 0 HB THR A 8 -5.359 10.658 1.776 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.576 12.669 1.678 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.637 12.064 3.790 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.043 11.275 3.759 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.191 12.997 3.337 1.00 0.00 H new ATOM 111 N SER A 9 -1.754 10.890 2.492 1.00 0.00 N ATOM 112 CA SER A 9 -0.575 11.108 3.369 1.00 0.00 C ATOM 113 C SER A 9 0.656 10.497 2.690 1.00 0.00 C ATOM 114 O SER A 9 0.823 10.605 1.491 1.00 0.00 O ATOM 115 CB SER A 9 -0.821 10.430 4.718 1.00 0.00 C ATOM 116 OG SER A 9 -0.029 11.064 5.714 1.00 0.00 O ATOM 0 H SER A 9 -2.029 9.915 2.375 1.00 0.00 H new ATOM 0 HA SER A 9 -0.412 12.173 3.532 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.877 10.493 4.982 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.570 9.371 4.657 1.00 0.00 H new ATOM 0 HG SER A 9 -0.186 10.633 6.580 1.00 0.00 H new ATOM 122 N ILE A 10 1.515 9.853 3.431 1.00 0.00 N ATOM 123 CA ILE A 10 2.718 9.240 2.800 1.00 0.00 C ATOM 124 C ILE A 10 2.685 7.724 3.007 1.00 0.00 C ATOM 125 O ILE A 10 2.612 7.239 4.118 1.00 0.00 O ATOM 126 CB ILE A 10 3.980 9.819 3.438 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.133 11.289 3.034 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.201 9.034 2.959 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.922 11.433 1.524 1.00 0.00 C ATOM 0 H ILE A 10 1.437 9.725 4.440 1.00 0.00 H new ATOM 0 HA ILE A 10 2.721 9.459 1.732 1.00 0.00 H new ATOM 0 HB ILE A 10 3.901 9.746 4.523 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.410 11.901 3.572 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.124 11.651 3.309 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.101 9.447 3.414 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.097 7.988 3.246 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.277 9.106 1.874 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.031 12.480 1.240 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.663 10.834 0.994 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.922 11.088 1.262 1.00 0.00 H new ATOM 141 N CYS A 11 2.738 6.973 1.941 1.00 0.00 N ATOM 142 CA CYS A 11 2.709 5.488 2.069 1.00 0.00 C ATOM 143 C CYS A 11 4.119 4.974 2.376 1.00 0.00 C ATOM 144 O CYS A 11 5.071 5.301 1.696 1.00 0.00 O ATOM 145 CB CYS A 11 2.216 4.873 0.757 1.00 0.00 C ATOM 146 SG CYS A 11 1.535 3.226 1.076 1.00 0.00 S ATOM 0 H CYS A 11 2.800 7.324 0.985 1.00 0.00 H new ATOM 0 HA CYS A 11 2.036 5.206 2.878 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.455 5.511 0.308 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.038 4.806 0.044 1.00 0.00 H new ATOM 151 N SER A 12 4.262 4.175 3.400 1.00 0.00 N ATOM 152 CA SER A 12 5.608 3.648 3.754 1.00 0.00 C ATOM 153 C SER A 12 5.690 2.159 3.406 1.00 0.00 C ATOM 154 O SER A 12 4.707 1.445 3.455 1.00 0.00 O ATOM 155 CB SER A 12 5.842 3.832 5.250 1.00 0.00 C ATOM 156 OG SER A 12 4.592 4.008 5.904 1.00 0.00 O ATOM 0 H SER A 12 3.502 3.865 4.006 1.00 0.00 H new ATOM 0 HA SER A 12 6.368 4.190 3.192 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.360 2.964 5.658 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.482 4.697 5.426 1.00 0.00 H new ATOM 0 HG SER A 12 4.741 4.149 6.862 1.00 0.00 H new ATOM 162 N LEU A 13 6.856 1.686 3.059 1.00 0.00 N ATOM 163 CA LEU A 13 7.006 0.245 2.712 1.00 0.00 C ATOM 164 C LEU A 13 6.650 -0.617 3.924 1.00 0.00 C ATOM 165 O LEU A 13 6.003 -1.639 3.803 1.00 0.00 O ATOM 166 CB LEU A 13 8.449 -0.033 2.300 1.00 0.00 C ATOM 167 CG LEU A 13 8.456 -1.059 1.169 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.855 -2.374 1.665 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.628 -0.530 -0.005 1.00 0.00 C ATOM 0 H LEU A 13 7.713 2.237 3.001 1.00 0.00 H new ATOM 0 HA LEU A 13 6.337 0.003 1.886 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.932 0.889 1.975 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.018 -0.407 3.151 1.00 0.00 H new ATOM 0 HG LEU A 13 9.482 -1.231 0.843 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.861 -3.105 0.856 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.445 -2.752 2.500 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.829 -2.204 1.993 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.633 -1.262 -0.813 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.603 -0.357 0.322 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.058 0.406 -0.361 1.00 0.00 H new ATOM 181 N TYR A 14 7.066 -0.214 5.094 1.00 0.00 N ATOM 182 CA TYR A 14 6.752 -1.011 6.312 1.00 0.00 C ATOM 183 C TYR A 14 5.263 -0.881 6.633 1.00 0.00 C ATOM 184 O TYR A 14 4.627 -1.821 7.067 1.00 0.00 O ATOM 185 CB TYR A 14 7.576 -0.492 7.492 1.00 0.00 C ATOM 186 CG TYR A 14 7.135 0.910 7.839 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.991 1.111 8.624 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.869 2.011 7.378 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.582 2.412 8.947 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.460 3.311 7.700 1.00 0.00 C ATOM 191 CZ TYR A 14 6.317 3.513 8.485 1.00 0.00 C ATOM 192 OH TYR A 14 5.915 4.793 8.803 1.00 0.00 O ATOM 0 H TYR A 14 7.610 0.633 5.258 1.00 0.00 H new ATOM 0 HA TYR A 14 6.997 -2.058 6.134 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.449 -1.148 8.353 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.636 -0.499 7.239 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.425 0.263 8.980 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.751 1.857 6.774 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.701 2.566 9.552 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.026 4.159 7.343 1.00 0.00 H new ATOM 0 HH TYR A 14 6.535 5.439 8.405 1.00 0.00 H new ATOM 202 N GLN A 15 4.701 0.277 6.423 1.00 0.00 N ATOM 203 CA GLN A 15 3.253 0.465 6.715 1.00 0.00 C ATOM 204 C GLN A 15 2.431 -0.432 5.797 1.00 0.00 C ATOM 205 O GLN A 15 1.450 -1.018 6.210 1.00 0.00 O ATOM 206 CB GLN A 15 2.867 1.927 6.486 1.00 0.00 C ATOM 207 CG GLN A 15 1.410 2.141 6.900 1.00 0.00 C ATOM 208 CD GLN A 15 1.031 3.610 6.701 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.565 4.000 5.545 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 1.159 4.411 7.605 1.00 0.00 N flip ATOM 0 H GLN A 15 5.182 1.101 6.062 1.00 0.00 H new ATOM 0 HA GLN A 15 3.055 0.201 7.754 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.520 2.581 7.063 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.000 2.189 5.436 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.755 1.502 6.307 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.272 1.857 7.943 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.523 4.107 8.508 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.903 5.388 7.461 1.00 0.00 H new ATOM 219 N LEU A 16 2.816 -0.560 4.557 1.00 0.00 N ATOM 220 CA LEU A 16 2.048 -1.429 3.648 1.00 0.00 C ATOM 221 C LEU A 16 2.410 -2.879 3.956 1.00 0.00 C ATOM 222 O LEU A 16 1.587 -3.767 3.866 1.00 0.00 O ATOM 223 CB LEU A 16 2.365 -1.035 2.198 1.00 0.00 C ATOM 224 CG LEU A 16 3.379 -1.988 1.556 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.716 -3.338 1.282 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.850 -1.388 0.234 1.00 0.00 C ATOM 0 H LEU A 16 3.627 -0.099 4.144 1.00 0.00 H new ATOM 0 HA LEU A 16 0.973 -1.313 3.788 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.446 -1.035 1.612 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.757 -0.018 2.175 1.00 0.00 H new ATOM 0 HG LEU A 16 4.224 -2.130 2.229 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.440 -4.013 0.826 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.362 -3.766 2.220 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.873 -3.199 0.605 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.572 -2.058 -0.233 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.996 -1.256 -0.430 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.318 -0.421 0.420 1.00 0.00 H new ATOM 238 N GLU A 17 3.624 -3.123 4.356 1.00 0.00 N ATOM 239 CA GLU A 17 4.007 -4.510 4.709 1.00 0.00 C ATOM 240 C GLU A 17 2.993 -4.997 5.734 1.00 0.00 C ATOM 241 O GLU A 17 2.680 -6.168 5.827 1.00 0.00 O ATOM 242 CB GLU A 17 5.413 -4.516 5.311 1.00 0.00 C ATOM 243 CG GLU A 17 6.423 -4.952 4.248 1.00 0.00 C ATOM 244 CD GLU A 17 7.429 -5.924 4.865 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.105 -7.097 4.965 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.505 -5.481 5.228 1.00 0.00 O ATOM 0 H GLU A 17 4.362 -2.425 4.453 1.00 0.00 H new ATOM 0 HA GLU A 17 4.013 -5.158 3.832 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.665 -3.522 5.681 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.452 -5.194 6.164 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.906 -5.428 3.414 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.942 -4.082 3.846 1.00 0.00 H new ATOM 253 N ASN A 18 2.455 -4.075 6.480 1.00 0.00 N ATOM 254 CA ASN A 18 1.424 -4.415 7.490 1.00 0.00 C ATOM 255 C ASN A 18 0.102 -4.644 6.758 1.00 0.00 C ATOM 256 O ASN A 18 -0.738 -5.413 7.180 1.00 0.00 O ATOM 257 CB ASN A 18 1.290 -3.246 8.472 1.00 0.00 C ATOM 258 CG ASN A 18 2.047 -3.570 9.760 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.920 -4.417 9.769 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.750 -2.929 10.857 1.00 0.00 N ATOM 0 H ASN A 18 2.692 -3.084 6.429 1.00 0.00 H new ATOM 0 HA ASN A 18 1.698 -5.313 8.044 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.686 -2.335 8.025 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.239 -3.062 8.693 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.250 -3.138 11.721 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.018 -2.219 10.850 1.00 0.00 H new ATOM 267 N TYR A 19 -0.071 -3.983 5.645 1.00 0.00 N ATOM 268 CA TYR A 19 -1.313 -4.146 4.844 1.00 0.00 C ATOM 269 C TYR A 19 -1.389 -5.585 4.328 1.00 0.00 C ATOM 270 O TYR A 19 -2.424 -6.045 3.887 1.00 0.00 O ATOM 271 CB TYR A 19 -1.265 -3.177 3.655 1.00 0.00 C ATOM 272 CG TYR A 19 -1.414 -1.748 4.136 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.663 -1.472 5.490 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.301 -0.694 3.220 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.797 -0.146 5.923 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.436 0.631 3.653 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.684 0.906 5.004 1.00 0.00 C ATOM 278 OH TYR A 19 -1.815 2.212 5.430 1.00 0.00 O ATOM 0 H TYR A 19 0.607 -3.329 5.254 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.188 -3.933 5.458 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.322 -3.292 3.121 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.061 -3.416 2.950 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.751 -2.282 6.198 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.109 -0.904 2.178 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.987 0.065 6.965 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.349 1.442 2.945 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.966 2.685 5.302 1.00 0.00 H new ATOM 288 N CYS A 20 -0.297 -6.299 4.381 1.00 0.00 N ATOM 289 CA CYS A 20 -0.297 -7.708 3.894 1.00 0.00 C ATOM 290 C CYS A 20 -0.243 -8.661 5.091 1.00 0.00 C ATOM 291 O CYS A 20 -0.725 -8.354 6.163 1.00 0.00 O ATOM 292 CB CYS A 20 0.930 -7.939 3.007 1.00 0.00 C ATOM 293 SG CYS A 20 0.449 -8.870 1.533 1.00 0.00 S ATOM 0 H CYS A 20 0.597 -5.966 4.742 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.204 -7.894 3.320 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.368 -6.983 2.719 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.694 -8.485 3.561 1.00 0.00 H new ATOM 0 HG CYS A 20 1.492 -9.062 0.782 1.00 0.00 H new ATOM 352 N ASN B 3 7.740 6.838 -0.460 1.00 0.00 N ATOM 353 CA ASN B 3 7.006 7.560 0.617 1.00 0.00 C ATOM 354 C ASN B 3 6.161 8.677 -0.001 1.00 0.00 C ATOM 355 O ASN B 3 6.141 9.792 0.481 1.00 0.00 O ATOM 356 CB ASN B 3 8.016 8.162 1.597 1.00 0.00 C ATOM 357 CG ASN B 3 8.870 7.045 2.199 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.212 7.107 3.457 1.00 0.00 O flip ATOM 359 ND2 ASN B 3 9.232 6.105 1.518 1.00 0.00 N flip ATOM 0 HA ASN B 3 6.353 6.866 1.146 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.651 8.884 1.084 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.495 8.702 2.387 1.00 0.00 H new ATOM 0 HD21 ASN B 3 8.966 6.055 0.535 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.802 5.366 1.930 1.00 0.00 H new ATOM 366 N GLN B 4 5.465 8.386 -1.067 1.00 0.00 N ATOM 367 CA GLN B 4 4.626 9.425 -1.719 1.00 0.00 C ATOM 368 C GLN B 4 3.176 8.942 -1.803 1.00 0.00 C ATOM 369 O GLN B 4 2.812 7.932 -1.232 1.00 0.00 O ATOM 370 CB GLN B 4 5.161 9.679 -3.125 1.00 0.00 C ATOM 371 CG GLN B 4 6.003 10.956 -3.133 1.00 0.00 C ATOM 372 CD GLN B 4 7.268 10.730 -3.963 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.328 11.110 -5.116 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.289 10.124 -3.422 1.00 0.00 N ATOM 0 H GLN B 4 5.443 7.469 -1.514 1.00 0.00 H new ATOM 0 HA GLN B 4 4.661 10.345 -1.136 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.764 8.832 -3.454 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.333 9.773 -3.828 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.426 11.782 -3.549 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.270 11.235 -2.113 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.239 9.805 -2.454 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.137 9.969 -3.967 1.00 0.00 H new ATOM 383 N HIS B 5 2.345 9.659 -2.512 1.00 0.00 N ATOM 384 CA HIS B 5 0.916 9.245 -2.638 1.00 0.00 C ATOM 385 C HIS B 5 0.758 8.302 -3.833 1.00 0.00 C ATOM 386 O HIS B 5 0.652 8.730 -4.966 1.00 0.00 O ATOM 387 CB HIS B 5 0.045 10.485 -2.847 1.00 0.00 C ATOM 388 CG HIS B 5 0.471 11.562 -1.889 1.00 0.00 C ATOM 389 ND1 HIS B 5 -0.237 11.821 -0.736 1.00 0.00 N ATOM 390 CD2 HIS B 5 1.528 12.431 -1.924 1.00 0.00 C ATOM 391 CE1 HIS B 5 0.398 12.823 -0.111 1.00 0.00 C ATOM 392 NE2 HIS B 5 1.484 13.229 -0.801 1.00 0.00 N ATOM 0 H HIS B 5 2.594 10.514 -3.010 1.00 0.00 H new ATOM 0 HA HIS B 5 0.606 8.730 -1.729 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.138 10.839 -3.874 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -1.004 10.237 -2.689 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -1.081 11.343 -0.419 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.274 12.483 -2.703 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.080 13.252 0.828 1.00 0.00 H new ATOM 400 N LEU B 6 0.749 7.021 -3.588 1.00 0.00 N ATOM 401 CA LEU B 6 0.606 6.044 -4.712 1.00 0.00 C ATOM 402 C LEU B 6 -0.868 5.664 -4.933 1.00 0.00 C ATOM 403 O LEU B 6 -1.207 5.046 -5.920 1.00 0.00 O ATOM 404 CB LEU B 6 1.422 4.771 -4.427 1.00 0.00 C ATOM 405 CG LEU B 6 1.752 4.649 -2.935 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.461 4.512 -2.122 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.624 3.411 -2.711 1.00 0.00 C ATOM 0 H LEU B 6 0.834 6.606 -2.660 1.00 0.00 H new ATOM 0 HA LEU B 6 0.984 6.524 -5.615 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.860 3.895 -4.751 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.345 4.790 -5.006 1.00 0.00 H new ATOM 0 HG LEU B 6 2.285 5.543 -2.612 1.00 0.00 H new ATOM 0 HD11 LEU B 6 0.705 4.426 -1.063 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -0.164 5.391 -2.280 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -0.079 3.621 -2.443 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.861 3.320 -1.651 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.085 2.522 -3.040 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.547 3.508 -3.282 1.00 0.00 H new ATOM 419 N CYS B 7 -1.750 6.031 -4.046 1.00 0.00 N ATOM 420 CA CYS B 7 -3.189 5.685 -4.243 1.00 0.00 C ATOM 421 C CYS B 7 -3.340 4.225 -4.690 1.00 0.00 C ATOM 422 O CYS B 7 -2.395 3.466 -4.711 1.00 0.00 O ATOM 423 CB CYS B 7 -3.786 6.620 -5.298 1.00 0.00 C ATOM 424 SG CYS B 7 -5.109 7.601 -4.548 1.00 0.00 S ATOM 0 H CYS B 7 -1.540 6.554 -3.196 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.718 5.806 -3.298 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.013 7.276 -5.698 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.177 6.041 -6.135 1.00 0.00 H new ATOM 429 N GLY B 8 -4.539 3.824 -5.024 1.00 0.00 N ATOM 430 CA GLY B 8 -4.784 2.414 -5.447 1.00 0.00 C ATOM 431 C GLY B 8 -3.768 1.969 -6.504 1.00 0.00 C ATOM 432 O GLY B 8 -2.691 1.524 -6.179 1.00 0.00 O ATOM 0 H GLY B 8 -5.367 4.420 -5.022 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.723 1.756 -4.580 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.794 2.322 -5.847 1.00 0.00 H new ATOM 436 N SER B 9 -4.143 2.065 -7.759 1.00 0.00 N ATOM 437 CA SER B 9 -3.265 1.633 -8.900 1.00 0.00 C ATOM 438 C SER B 9 -1.813 1.414 -8.466 1.00 0.00 C ATOM 439 O SER B 9 -1.246 0.363 -8.686 1.00 0.00 O ATOM 440 CB SER B 9 -3.306 2.701 -9.993 1.00 0.00 C ATOM 441 OG SER B 9 -3.041 2.094 -11.251 1.00 0.00 O ATOM 0 H SER B 9 -5.048 2.436 -8.049 1.00 0.00 H new ATOM 0 HA SER B 9 -3.646 0.681 -9.270 1.00 0.00 H new ATOM 0 HB2 SER B 9 -4.282 3.185 -10.008 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.568 3.477 -9.788 1.00 0.00 H new ATOM 0 HG SER B 9 -3.068 2.775 -11.955 1.00 0.00 H new ATOM 447 N ASP B 10 -1.200 2.392 -7.861 1.00 0.00 N ATOM 448 CA ASP B 10 0.217 2.217 -7.434 1.00 0.00 C ATOM 449 C ASP B 10 0.277 1.523 -6.070 1.00 0.00 C ATOM 450 O ASP B 10 0.877 0.476 -5.928 1.00 0.00 O ATOM 451 CB ASP B 10 0.901 3.582 -7.352 1.00 0.00 C ATOM 452 CG ASP B 10 1.758 3.798 -8.599 1.00 0.00 C ATOM 453 OD1 ASP B 10 1.407 3.260 -9.637 1.00 0.00 O ATOM 454 OD2 ASP B 10 2.753 4.498 -8.497 1.00 0.00 O ATOM 0 H ASP B 10 -1.614 3.299 -7.645 1.00 0.00 H new ATOM 0 HA ASP B 10 0.734 1.597 -8.166 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.153 4.371 -7.270 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.521 3.637 -6.457 1.00 0.00 H new ATOM 459 N LEU B 11 -0.326 2.091 -5.061 1.00 0.00 N ATOM 460 CA LEU B 11 -0.278 1.443 -3.718 1.00 0.00 C ATOM 461 C LEU B 11 -0.584 -0.050 -3.865 1.00 0.00 C ATOM 462 O LEU B 11 0.060 -0.884 -3.260 1.00 0.00 O ATOM 463 CB LEU B 11 -1.278 2.121 -2.766 1.00 0.00 C ATOM 464 CG LEU B 11 -2.697 1.587 -2.978 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.853 0.243 -2.269 1.00 0.00 C ATOM 466 CD2 LEU B 11 -3.696 2.583 -2.383 1.00 0.00 C ATOM 0 H LEU B 11 -0.845 2.968 -5.106 1.00 0.00 H new ATOM 0 HA LEU B 11 0.719 1.556 -3.292 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.973 1.950 -1.733 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.265 3.199 -2.928 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.882 1.458 -4.044 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.864 -0.134 -2.422 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.135 -0.469 -2.676 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.671 0.371 -1.202 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.710 2.212 -2.529 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.502 2.700 -1.317 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.588 3.547 -2.879 1.00 0.00 H new ATOM 478 N VAL B 12 -1.543 -0.402 -4.680 1.00 0.00 N ATOM 479 CA VAL B 12 -1.856 -1.846 -4.873 1.00 0.00 C ATOM 480 C VAL B 12 -0.702 -2.491 -5.643 1.00 0.00 C ATOM 481 O VAL B 12 -0.424 -3.666 -5.503 1.00 0.00 O ATOM 482 CB VAL B 12 -3.162 -2.001 -5.656 1.00 0.00 C ATOM 483 CG1 VAL B 12 -3.189 -1.009 -6.818 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.269 -3.422 -6.213 1.00 0.00 C ATOM 0 H VAL B 12 -2.120 0.245 -5.217 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.977 -2.334 -3.906 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.999 -1.806 -4.986 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.121 -1.123 -7.372 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.120 0.007 -6.430 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.346 -1.203 -7.481 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.201 -3.526 -6.769 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.427 -3.617 -6.877 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.256 -4.137 -5.390 1.00 0.00 H new ATOM 494 N GLU B 13 -0.011 -1.723 -6.440 1.00 0.00 N ATOM 495 CA GLU B 13 1.141 -2.282 -7.192 1.00 0.00 C ATOM 496 C GLU B 13 2.217 -2.658 -6.177 1.00 0.00 C ATOM 497 O GLU B 13 2.759 -3.748 -6.196 1.00 0.00 O ATOM 498 CB GLU B 13 1.682 -1.228 -8.160 1.00 0.00 C ATOM 499 CG GLU B 13 1.159 -1.511 -9.570 1.00 0.00 C ATOM 500 CD GLU B 13 1.604 -0.392 -10.514 1.00 0.00 C ATOM 501 OE1 GLU B 13 2.726 0.067 -10.369 1.00 0.00 O ATOM 502 OE2 GLU B 13 0.816 -0.014 -11.365 1.00 0.00 O ATOM 0 H GLU B 13 -0.196 -0.733 -6.601 1.00 0.00 H new ATOM 0 HA GLU B 13 0.839 -3.157 -7.768 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.374 -0.233 -7.840 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.772 -1.241 -8.156 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.536 -2.471 -9.923 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.071 -1.581 -9.559 1.00 0.00 H new ATOM 509 N ALA B 14 2.505 -1.768 -5.265 1.00 0.00 N ATOM 510 CA ALA B 14 3.515 -2.075 -4.220 1.00 0.00 C ATOM 511 C ALA B 14 2.976 -3.228 -3.379 1.00 0.00 C ATOM 512 O ALA B 14 3.710 -4.083 -2.926 1.00 0.00 O ATOM 513 CB ALA B 14 3.727 -0.845 -3.335 1.00 0.00 C ATOM 0 H ALA B 14 2.082 -0.842 -5.201 1.00 0.00 H new ATOM 0 HA ALA B 14 4.468 -2.346 -4.674 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.468 -1.072 -2.569 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.079 -0.014 -3.946 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.785 -0.572 -2.859 1.00 0.00 H new ATOM 519 N LEU B 15 1.684 -3.260 -3.190 1.00 0.00 N ATOM 520 CA LEU B 15 1.061 -4.353 -2.407 1.00 0.00 C ATOM 521 C LEU B 15 1.487 -5.691 -3.009 1.00 0.00 C ATOM 522 O LEU B 15 1.566 -6.695 -2.332 1.00 0.00 O ATOM 523 CB LEU B 15 -0.460 -4.200 -2.502 1.00 0.00 C ATOM 524 CG LEU B 15 -1.016 -3.328 -1.360 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.611 -4.227 -0.279 1.00 0.00 C ATOM 526 CD2 LEU B 15 0.088 -2.457 -0.742 1.00 0.00 C ATOM 0 H LEU B 15 1.031 -2.565 -3.551 1.00 0.00 H new ATOM 0 HA LEU B 15 1.373 -4.312 -1.363 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.722 -3.754 -3.461 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.928 -5.184 -2.470 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.784 -2.673 -1.771 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.005 -3.612 0.530 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.417 -4.825 -0.706 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.837 -4.888 0.112 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.333 -1.852 0.061 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.874 -3.097 -0.341 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.507 -1.803 -1.507 1.00 0.00 H new ATOM 538 N TYR B 16 1.770 -5.704 -4.282 1.00 0.00 N ATOM 539 CA TYR B 16 2.202 -6.966 -4.940 1.00 0.00 C ATOM 540 C TYR B 16 3.690 -7.186 -4.668 1.00 0.00 C ATOM 541 O TYR B 16 4.072 -8.018 -3.870 1.00 0.00 O ATOM 542 CB TYR B 16 1.965 -6.859 -6.450 1.00 0.00 C ATOM 543 CG TYR B 16 2.746 -7.935 -7.168 1.00 0.00 C ATOM 544 CD1 TYR B 16 2.227 -9.232 -7.260 1.00 0.00 C ATOM 545 CD2 TYR B 16 3.990 -7.636 -7.741 1.00 0.00 C ATOM 546 CE1 TYR B 16 2.950 -10.232 -7.924 1.00 0.00 C ATOM 547 CE2 TYR B 16 4.714 -8.635 -8.405 1.00 0.00 C ATOM 548 CZ TYR B 16 4.194 -9.933 -8.497 1.00 0.00 C ATOM 549 OH TYR B 16 4.906 -10.917 -9.150 1.00 0.00 O ATOM 0 H TYR B 16 1.720 -4.891 -4.896 1.00 0.00 H new ATOM 0 HA TYR B 16 1.630 -7.805 -4.544 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.902 -6.961 -6.669 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.271 -5.875 -6.807 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.268 -9.462 -6.819 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.390 -6.635 -7.671 1.00 0.00 H new ATOM 0 HE1 TYR B 16 2.549 -11.232 -7.994 1.00 0.00 H new ATOM 0 HE2 TYR B 16 5.673 -8.405 -8.846 1.00 0.00 H new ATOM 0 HH TYR B 16 5.746 -10.543 -9.489 1.00 0.00 H new ATOM 559 N LEU B 17 4.535 -6.445 -5.331 1.00 0.00 N ATOM 560 CA LEU B 17 5.989 -6.609 -5.123 1.00 0.00 C ATOM 561 C LEU B 17 6.306 -6.602 -3.622 1.00 0.00 C ATOM 562 O LEU B 17 7.323 -7.106 -3.192 1.00 0.00 O ATOM 563 CB LEU B 17 6.722 -5.469 -5.836 1.00 0.00 C ATOM 564 CG LEU B 17 6.739 -4.224 -4.953 1.00 0.00 C ATOM 565 CD1 LEU B 17 8.131 -4.047 -4.344 1.00 0.00 C ATOM 566 CD2 LEU B 17 6.390 -2.997 -5.796 1.00 0.00 C ATOM 0 H LEU B 17 4.273 -5.731 -6.010 1.00 0.00 H new ATOM 0 HA LEU B 17 6.320 -7.562 -5.535 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.742 -5.772 -6.070 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.231 -5.246 -6.783 1.00 0.00 H new ATOM 0 HG LEU B 17 6.006 -4.336 -4.154 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.142 -3.158 -3.714 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.379 -4.921 -3.742 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.866 -3.936 -5.142 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.402 -2.107 -5.166 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.122 -2.885 -6.596 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.397 -3.123 -6.228 1.00 0.00 H new ATOM 578 N VAL B 18 5.439 -6.039 -2.820 1.00 0.00 N ATOM 579 CA VAL B 18 5.698 -6.012 -1.353 1.00 0.00 C ATOM 580 C VAL B 18 5.330 -7.369 -0.748 1.00 0.00 C ATOM 581 O VAL B 18 6.004 -7.871 0.129 1.00 0.00 O ATOM 582 CB VAL B 18 4.853 -4.917 -0.702 1.00 0.00 C ATOM 583 CG1 VAL B 18 4.889 -5.078 0.818 1.00 0.00 C ATOM 584 CG2 VAL B 18 5.416 -3.545 -1.077 1.00 0.00 C ATOM 0 H VAL B 18 4.568 -5.600 -3.117 1.00 0.00 H new ATOM 0 HA VAL B 18 6.753 -5.806 -1.175 1.00 0.00 H new ATOM 0 HB VAL B 18 3.825 -4.999 -1.054 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.286 -4.297 1.281 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.488 -6.055 1.090 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.918 -4.998 1.168 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.813 -2.765 -0.612 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.445 -3.466 -0.726 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.392 -3.426 -2.160 1.00 0.00 H new