USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 144 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 17 TYR OH : rot -131:sc= 0.773 USER MOD Set 1.2: A 18 HIS :FLIP no HE2:sc= -13.1! C(o=-17!,f=-12!) USER MOD Single : A 16 ASN : amide:sc= -0.333 X(o=-0.33,f=0) USER MOD Single : A 21 ASN : amide:sc= 0.198 K(o=0.2,f=-1.8) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 16 -10.999 0.181 5.336 1.00 0.00 N ATOM 2 CA ASN A 16 -9.651 -0.103 4.758 1.00 0.00 C ATOM 3 C ASN A 16 -9.684 0.036 3.239 1.00 0.00 C ATOM 4 O ASN A 16 -8.900 0.781 2.681 1.00 0.00 O ATOM 5 CB ASN A 16 -9.329 -1.542 5.172 1.00 0.00 C ATOM 6 CG ASN A 16 -8.707 -1.550 6.573 1.00 0.00 C ATOM 7 OD1 ASN A 16 -9.299 -2.048 7.509 1.00 0.00 O ATOM 8 ND2 ASN A 16 -7.529 -1.014 6.758 1.00 0.00 N ATOM 0 HA ASN A 16 -8.894 0.595 5.117 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.237 -2.145 5.163 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.641 -1.991 4.456 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.109 -1.015 7.687 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.030 -0.595 5.973 1.00 0.00 H new ATOM 15 N TYR A 17 -10.584 -0.659 2.561 1.00 0.00 N ATOM 16 CA TYR A 17 -10.663 -0.539 1.066 1.00 0.00 C ATOM 17 C TYR A 17 -9.323 -0.983 0.437 1.00 0.00 C ATOM 18 O TYR A 17 -8.324 -1.194 1.129 1.00 0.00 O ATOM 19 CB TYR A 17 -10.965 0.978 0.863 1.00 0.00 C ATOM 20 CG TYR A 17 -10.706 1.481 -0.547 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.257 0.844 -1.662 1.00 0.00 C ATOM 22 CD2 TYR A 17 -9.923 2.631 -0.724 1.00 0.00 C ATOM 23 CE1 TYR A 17 -11.029 1.358 -2.940 1.00 0.00 C ATOM 24 CE2 TYR A 17 -9.684 3.135 -1.998 1.00 0.00 C ATOM 25 CZ TYR A 17 -10.241 2.500 -3.111 1.00 0.00 C ATOM 26 OH TYR A 17 -10.046 3.018 -4.374 1.00 0.00 O ATOM 0 H TYR A 17 -11.260 -1.298 2.980 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.416 -1.167 0.590 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -12.008 1.167 1.118 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.357 1.555 1.560 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -11.858 -0.044 -1.535 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.502 3.130 0.137 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.463 0.871 -3.801 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.070 4.014 -2.127 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.090 3.180 -4.517 1.00 0.00 H new ATOM 36 N HIS A 18 -9.262 -1.128 -0.864 1.00 0.00 N ATOM 37 CA HIS A 18 -7.966 -1.511 -1.473 1.00 0.00 C ATOM 38 C HIS A 18 -6.905 -0.572 -0.929 1.00 0.00 C ATOM 39 O HIS A 18 -5.769 -0.929 -0.849 1.00 0.00 O ATOM 40 CB HIS A 18 -8.141 -1.387 -2.991 1.00 0.00 C ATOM 41 CG HIS A 18 -7.637 -0.051 -3.472 1.00 0.00 C ATOM 42 ND1 HIS A 18 -6.480 0.638 -3.201 1.00 0.00 N flip ATOM 43 CD2 HIS A 18 -8.389 0.777 -4.300 1.00 0.00 C flip ATOM 44 CE1 HIS A 18 -6.534 1.851 -3.844 1.00 0.00 C flip ATOM 45 NE2 HIS A 18 -7.683 1.912 -4.484 1.00 0.00 N flip ATOM 0 H HIS A 18 -10.039 -1.000 -1.513 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.658 -2.530 -1.238 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.599 -2.189 -3.492 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.193 -1.501 -3.252 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -5.710 0.305 -2.620 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -9.359 0.552 -4.718 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.772 2.616 -3.827 1.00 0.00 H new ATOM 53 N LEU A 19 -7.299 0.611 -0.511 1.00 0.00 N ATOM 54 CA LEU A 19 -6.343 1.571 0.107 1.00 0.00 C ATOM 55 C LEU A 19 -5.456 0.794 1.065 1.00 0.00 C ATOM 56 O LEU A 19 -4.256 0.940 1.101 1.00 0.00 O ATOM 57 CB LEU A 19 -7.253 2.486 0.908 1.00 0.00 C ATOM 58 CG LEU A 19 -6.933 3.954 0.645 1.00 0.00 C ATOM 59 CD1 LEU A 19 -6.700 4.177 -0.849 1.00 0.00 C ATOM 60 CD2 LEU A 19 -8.122 4.795 1.102 1.00 0.00 C ATOM 0 H LEU A 19 -8.259 0.951 -0.576 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.712 2.102 -0.606 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.293 2.286 0.649 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.143 2.272 1.971 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.033 4.240 1.189 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.472 5.228 -1.029 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.864 3.562 -1.183 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.597 3.901 -1.402 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.912 5.849 0.922 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.011 4.501 0.544 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.293 4.636 2.167 1.00 0.00 H new ATOM 72 N GLU A 20 -6.088 -0.067 1.812 1.00 0.00 N ATOM 73 CA GLU A 20 -5.378 -0.946 2.769 1.00 0.00 C ATOM 74 C GLU A 20 -4.370 -1.784 1.989 1.00 0.00 C ATOM 75 O GLU A 20 -3.212 -1.888 2.354 1.00 0.00 O ATOM 76 CB GLU A 20 -6.523 -1.773 3.387 1.00 0.00 C ATOM 77 CG GLU A 20 -6.529 -3.239 2.917 1.00 0.00 C ATOM 78 CD GLU A 20 -5.413 -4.028 3.616 1.00 0.00 C ATOM 79 OE1 GLU A 20 -5.349 -3.980 4.834 1.00 0.00 O ATOM 80 OE2 GLU A 20 -4.646 -4.673 2.919 1.00 0.00 O ATOM 0 H GLU A 20 -7.099 -0.198 1.794 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.802 -0.441 3.545 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.438 -1.746 4.473 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.476 -1.311 3.131 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.496 -3.693 3.134 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.392 -3.282 1.836 1.00 0.00 H new ATOM 87 N ASN A 21 -4.797 -2.328 0.882 1.00 0.00 N ATOM 88 CA ASN A 21 -3.851 -3.111 0.026 1.00 0.00 C ATOM 89 C ASN A 21 -2.864 -2.131 -0.636 1.00 0.00 C ATOM 90 O ASN A 21 -1.699 -2.426 -0.809 1.00 0.00 O ATOM 91 CB ASN A 21 -4.723 -3.801 -1.028 1.00 0.00 C ATOM 92 CG ASN A 21 -3.961 -4.985 -1.625 1.00 0.00 C ATOM 93 OD1 ASN A 21 -3.276 -4.842 -2.619 1.00 0.00 O ATOM 94 ND2 ASN A 21 -4.048 -6.158 -1.057 1.00 0.00 N ATOM 0 H ASN A 21 -5.753 -2.267 0.532 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.272 -3.843 0.590 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.654 -4.144 -0.577 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.991 -3.094 -1.813 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.542 -6.953 -1.448 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.622 -6.279 -0.223 1.00 0.00 H new ATOM 101 N GLU A 22 -3.343 -0.955 -0.974 1.00 0.00 N ATOM 102 CA GLU A 22 -2.493 0.102 -1.598 1.00 0.00 C ATOM 103 C GLU A 22 -1.371 0.467 -0.649 1.00 0.00 C ATOM 104 O GLU A 22 -0.223 0.534 -1.023 1.00 0.00 O ATOM 105 CB GLU A 22 -3.417 1.320 -1.745 1.00 0.00 C ATOM 106 CG GLU A 22 -3.505 1.773 -3.192 1.00 0.00 C ATOM 107 CD GLU A 22 -2.124 2.143 -3.748 1.00 0.00 C ATOM 108 OE1 GLU A 22 -1.348 1.243 -4.027 1.00 0.00 O ATOM 109 OE2 GLU A 22 -1.873 3.326 -3.904 1.00 0.00 O ATOM 0 H GLU A 22 -4.316 -0.681 -0.837 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.064 -0.224 -2.546 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.413 1.070 -1.378 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.046 2.138 -1.127 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.942 0.979 -3.797 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.171 2.633 -3.266 1.00 0.00 H new ATOM 116 N VAL A 23 -1.715 0.719 0.582 1.00 0.00 N ATOM 117 CA VAL A 23 -0.683 1.093 1.585 1.00 0.00 C ATOM 118 C VAL A 23 0.434 0.043 1.577 1.00 0.00 C ATOM 119 O VAL A 23 1.602 0.372 1.614 1.00 0.00 O ATOM 120 CB VAL A 23 -1.410 1.136 2.932 1.00 0.00 C ATOM 121 CG1 VAL A 23 -0.405 1.430 4.046 1.00 0.00 C ATOM 122 CG2 VAL A 23 -2.474 2.241 2.904 1.00 0.00 C ATOM 0 H VAL A 23 -2.670 0.682 0.937 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.217 2.055 1.373 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.887 0.174 3.116 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.923 1.461 5.005 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.353 0.647 4.068 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.072 2.392 3.861 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.992 2.272 3.863 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.995 3.203 2.719 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.192 2.035 2.110 1.00 0.00 H new ATOM 132 N ALA A 24 0.077 -1.217 1.481 1.00 0.00 N ATOM 133 CA ALA A 24 1.119 -2.289 1.415 1.00 0.00 C ATOM 134 C ALA A 24 1.844 -2.187 0.065 1.00 0.00 C ATOM 135 O ALA A 24 3.045 -2.361 -0.023 1.00 0.00 O ATOM 136 CB ALA A 24 0.353 -3.611 1.524 1.00 0.00 C ATOM 0 H ALA A 24 -0.887 -1.547 1.446 1.00 0.00 H new ATOM 0 HA ALA A 24 1.867 -2.206 2.204 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.056 -4.443 1.483 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.189 -3.641 2.469 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.354 -3.691 0.698 1.00 0.00 H new ATOM 142 N ARG A 25 1.109 -1.871 -0.978 1.00 0.00 N ATOM 143 CA ARG A 25 1.716 -1.709 -2.338 1.00 0.00 C ATOM 144 C ARG A 25 2.703 -0.539 -2.321 1.00 0.00 C ATOM 145 O ARG A 25 3.811 -0.627 -2.815 1.00 0.00 O ATOM 146 CB ARG A 25 0.538 -1.355 -3.259 1.00 0.00 C ATOM 147 CG ARG A 25 -0.338 -2.585 -3.497 1.00 0.00 C ATOM 148 CD ARG A 25 -1.635 -2.163 -4.194 1.00 0.00 C ATOM 149 NE ARG A 25 -2.073 -3.366 -4.957 1.00 0.00 N ATOM 150 CZ ARG A 25 -2.082 -3.345 -6.263 1.00 0.00 C ATOM 151 NH1 ARG A 25 -3.150 -2.943 -6.902 1.00 0.00 N ATOM 152 NH2 ARG A 25 -1.023 -3.726 -6.930 1.00 0.00 N ATOM 0 H ARG A 25 0.101 -1.717 -0.942 1.00 0.00 H new ATOM 0 HA ARG A 25 2.248 -2.604 -2.661 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.056 -0.558 -2.811 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.912 -0.977 -4.210 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.196 -3.312 -4.109 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.564 -3.072 -2.549 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.391 -1.858 -3.470 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.468 -1.314 -4.857 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.366 -4.206 -4.459 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.975 -2.646 -6.381 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.158 -2.926 -7.922 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.191 -4.039 -6.430 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.029 -3.710 -7.950 1.00 0.00 H new ATOM 166 N LEU A 26 2.276 0.556 -1.754 1.00 0.00 N ATOM 167 CA LEU A 26 3.122 1.782 -1.675 1.00 0.00 C ATOM 168 C LEU A 26 4.268 1.587 -0.672 1.00 0.00 C ATOM 169 O LEU A 26 5.339 2.138 -0.837 1.00 0.00 O ATOM 170 CB LEU A 26 2.152 2.874 -1.207 1.00 0.00 C ATOM 171 CG LEU A 26 1.011 3.012 -2.218 1.00 0.00 C ATOM 172 CD1 LEU A 26 -0.217 3.595 -1.519 1.00 0.00 C ATOM 173 CD2 LEU A 26 1.442 3.932 -3.360 1.00 0.00 C ATOM 0 H LEU A 26 1.353 0.655 -1.332 1.00 0.00 H new ATOM 0 HA LEU A 26 3.597 2.030 -2.624 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.753 2.624 -0.224 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.678 3.823 -1.105 1.00 0.00 H new ATOM 0 HG LEU A 26 0.765 2.031 -2.625 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.031 3.694 -2.237 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.525 2.932 -0.711 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.028 4.575 -1.110 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.627 4.028 -4.078 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.691 4.915 -2.961 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.315 3.510 -3.857 1.00 0.00 H new ATOM 185 N LYS A 27 4.054 0.799 0.354 1.00 0.00 N ATOM 186 CA LYS A 27 5.137 0.555 1.357 1.00 0.00 C ATOM 187 C LYS A 27 6.224 -0.346 0.750 1.00 0.00 C ATOM 188 O LYS A 27 7.376 -0.287 1.137 1.00 0.00 O ATOM 189 CB LYS A 27 4.445 -0.147 2.531 1.00 0.00 C ATOM 190 CG LYS A 27 5.429 -0.303 3.696 1.00 0.00 C ATOM 191 CD LYS A 27 5.420 -1.754 4.186 1.00 0.00 C ATOM 192 CE LYS A 27 6.281 -2.617 3.255 1.00 0.00 C ATOM 193 NZ LYS A 27 6.120 -4.012 3.757 1.00 0.00 N ATOM 0 H LYS A 27 3.176 0.314 0.540 1.00 0.00 H new ATOM 0 HA LYS A 27 5.627 1.477 1.670 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.577 0.430 2.851 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.080 -1.125 2.218 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.433 -0.023 3.377 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.154 0.368 4.510 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.803 -1.807 5.205 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.399 -2.134 4.210 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.951 -2.530 2.220 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.325 -2.306 3.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.681 -4.660 3.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.449 -4.067 4.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.117 -4.284 3.711 1.00 0.00 H new ATOM 207 N LYS A 28 5.864 -1.170 -0.208 1.00 0.00 N ATOM 208 CA LYS A 28 6.870 -2.068 -0.855 1.00 0.00 C ATOM 209 C LYS A 28 7.766 -1.251 -1.785 1.00 0.00 C ATOM 210 O LYS A 28 8.978 -1.341 -1.732 1.00 0.00 O ATOM 211 CB LYS A 28 6.050 -3.089 -1.652 1.00 0.00 C ATOM 212 CG LYS A 28 5.871 -4.365 -0.824 1.00 0.00 C ATOM 213 CD LYS A 28 5.967 -5.587 -1.741 1.00 0.00 C ATOM 214 CE LYS A 28 5.018 -6.680 -1.240 1.00 0.00 C ATOM 215 NZ LYS A 28 5.063 -7.743 -2.286 1.00 0.00 N ATOM 0 H LYS A 28 4.914 -1.258 -0.569 1.00 0.00 H new ATOM 0 HA LYS A 28 7.518 -2.558 -0.128 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.077 -2.669 -1.907 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.553 -3.321 -2.591 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.635 -4.418 -0.049 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.905 -4.351 -0.319 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.710 -5.309 -2.763 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.991 -5.961 -1.760 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.337 -7.066 -0.272 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.006 -6.295 -1.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.436 -8.526 -2.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.747 -7.349 -3.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.037 -8.096 -2.381 1.00 0.00 H new ATOM 229 N LEU A 29 7.173 -0.438 -2.624 1.00 0.00 N ATOM 230 CA LEU A 29 7.982 0.409 -3.552 1.00 0.00 C ATOM 231 C LEU A 29 8.563 1.619 -2.796 1.00 0.00 C ATOM 232 O LEU A 29 9.464 2.275 -3.283 1.00 0.00 O ATOM 233 CB LEU A 29 7.009 0.844 -4.664 1.00 0.00 C ATOM 234 CG LEU A 29 6.192 2.069 -4.230 1.00 0.00 C ATOM 235 CD1 LEU A 29 6.774 3.328 -4.878 1.00 0.00 C ATOM 236 CD2 LEU A 29 4.740 1.898 -4.686 1.00 0.00 C ATOM 0 H LEU A 29 6.163 -0.325 -2.706 1.00 0.00 H new ATOM 0 HA LEU A 29 8.834 -0.127 -3.969 1.00 0.00 H new ATOM 0 HB2 LEU A 29 7.568 1.077 -5.570 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.337 0.021 -4.907 1.00 0.00 H new ATOM 0 HG LEU A 29 6.231 2.163 -3.145 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.194 4.198 -4.570 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.810 3.453 -4.564 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.733 3.231 -5.963 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.158 2.767 -4.379 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.708 1.805 -5.772 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.319 1.000 -4.232 1.00 0.00 H new ATOM 248 N VAL A 30 8.051 1.901 -1.607 1.00 0.00 N ATOM 249 CA VAL A 30 8.547 3.054 -0.776 1.00 0.00 C ATOM 250 C VAL A 30 8.954 4.256 -1.652 1.00 0.00 C ATOM 251 O VAL A 30 10.075 4.731 -1.605 1.00 0.00 O ATOM 252 CB VAL A 30 9.733 2.490 0.037 1.00 0.00 C ATOM 253 CG1 VAL A 30 10.886 2.075 -0.885 1.00 0.00 C ATOM 254 CG2 VAL A 30 10.229 3.548 1.028 1.00 0.00 C ATOM 0 H VAL A 30 7.297 1.368 -1.174 1.00 0.00 H new ATOM 0 HA VAL A 30 7.770 3.443 -0.119 1.00 0.00 H new ATOM 0 HB VAL A 30 9.387 1.608 0.577 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.707 1.682 -0.286 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.540 1.306 -1.576 1.00 0.00 H new ATOM 0 HG13 VAL A 30 11.231 2.942 -1.449 1.00 0.00 H new ATOM 0 HG21 VAL A 30 11.066 3.147 1.600 1.00 0.00 H new ATOM 0 HG22 VAL A 30 10.554 4.434 0.482 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.421 3.817 1.708 1.00 0.00 H new ATOM 264 N GLY A 31 8.038 4.755 -2.445 1.00 0.00 N ATOM 265 CA GLY A 31 8.350 5.924 -3.320 1.00 0.00 C ATOM 266 C GLY A 31 7.912 7.212 -2.620 1.00 0.00 C ATOM 267 O GLY A 31 6.942 7.838 -3.005 1.00 0.00 O ATOM 0 H GLY A 31 7.085 4.401 -2.523 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.418 5.958 -3.533 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.837 5.824 -4.276 1.00 0.00 H new ATOM 271 N GLU A 32 8.618 7.607 -1.589 1.00 0.00 N ATOM 272 CA GLU A 32 8.247 8.854 -0.851 1.00 0.00 C ATOM 273 C GLU A 32 9.315 9.935 -1.059 1.00 0.00 C ATOM 274 O GLU A 32 10.480 9.648 -0.827 1.00 0.00 O ATOM 275 CB GLU A 32 8.177 8.439 0.622 1.00 0.00 C ATOM 276 CG GLU A 32 6.806 7.820 0.923 1.00 0.00 C ATOM 277 CD GLU A 32 6.816 6.330 0.561 1.00 0.00 C ATOM 278 OE1 GLU A 32 7.525 5.584 1.217 1.00 0.00 O ATOM 279 OE2 GLU A 32 6.111 5.961 -0.364 1.00 0.00 O ATOM 280 OXT GLU A 32 8.950 11.031 -1.451 1.00 0.00 O ATOM 0 H GLU A 32 9.437 7.119 -1.226 1.00 0.00 H new ATOM 0 HA GLU A 32 7.304 9.274 -1.200 1.00 0.00 H new ATOM 0 HB2 GLU A 32 8.967 7.722 0.845 1.00 0.00 H new ATOM 0 HB3 GLU A 32 8.343 9.306 1.262 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.564 7.945 1.978 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.032 8.336 0.355 1.00 0.00 H new TER 287 GLU A 32