USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 128 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 23 GLY C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 23 GLY C :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= -0.0343 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -170:sc= -0.0323 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.0047) USER MOD Single : A 9 HIS : no HE2:sc= -0.183 K(o=-0.18,f=-1.6) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -1.56 F(o=-2.8,f=-1.6) USER MOD Single : A 13 SER OG : rot -94:sc= 0.562 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.124 4.905 5.310 1.00 0.00 N ATOM 2 CA GLY A 1 6.212 4.085 6.496 1.00 0.00 C ATOM 3 C GLY A 1 5.889 2.641 6.199 1.00 0.00 C ATOM 4 O GLY A 1 6.500 2.030 5.326 1.00 0.00 O ATOM 0 H2 GLY A 1 6.352 5.890 5.552 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.216 4.155 6.914 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.525 4.464 7.253 1.00 0.00 H new ATOM 8 N CYS A 2 4.916 2.094 6.914 1.00 0.00 N ATOM 9 CA CYS A 2 4.507 0.711 6.710 1.00 0.00 C ATOM 10 C CYS A 2 3.933 0.543 5.306 1.00 0.00 C ATOM 11 O CYS A 2 4.176 -0.460 4.641 1.00 0.00 O ATOM 12 CB CYS A 2 3.471 0.296 7.759 1.00 0.00 C ATOM 13 SG CYS A 2 3.315 -1.507 7.996 1.00 0.00 S ATOM 0 H CYS A 2 4.395 2.586 7.640 1.00 0.00 H new ATOM 0 HA CYS A 2 5.380 0.068 6.818 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.735 0.754 8.713 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.499 0.697 7.471 1.00 0.00 H new ATOM 18 N CYS A 3 3.180 1.546 4.862 1.00 0.00 N ATOM 19 CA CYS A 3 2.564 1.535 3.538 1.00 0.00 C ATOM 20 C CYS A 3 3.603 1.432 2.425 1.00 0.00 C ATOM 21 O CYS A 3 3.300 0.951 1.333 1.00 0.00 O ATOM 22 CB CYS A 3 1.711 2.787 3.346 1.00 0.00 C ATOM 23 SG CYS A 3 0.291 2.884 4.480 1.00 0.00 S ATOM 0 H CYS A 3 2.980 2.385 5.406 1.00 0.00 H new ATOM 0 HA CYS A 3 1.930 0.650 3.478 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.337 3.668 3.486 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.347 2.814 2.319 1.00 0.00 H new ATOM 28 N SER A 4 4.823 1.872 2.711 1.00 0.00 N ATOM 29 CA SER A 4 5.907 1.814 1.740 1.00 0.00 C ATOM 30 C SER A 4 6.284 0.361 1.454 1.00 0.00 C ATOM 31 O SER A 4 6.850 0.044 0.409 1.00 0.00 O ATOM 32 CB SER A 4 7.113 2.592 2.265 1.00 0.00 C ATOM 33 OG SER A 4 6.731 3.900 2.666 1.00 0.00 O ATOM 0 H SER A 4 5.086 2.274 3.611 1.00 0.00 H new ATOM 0 HA SER A 4 5.576 2.270 0.807 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.555 2.062 3.109 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.878 2.652 1.491 1.00 0.00 H new ATOM 0 HG SER A 4 7.533 4.433 2.849 1.00 0.00 H new ATOM 39 N ASN A 5 5.942 -0.519 2.386 1.00 0.00 N ATOM 40 CA ASN A 5 6.218 -1.940 2.242 1.00 0.00 C ATOM 41 C ASN A 5 5.062 -2.621 1.523 1.00 0.00 C ATOM 42 O ASN A 5 3.904 -2.471 1.918 1.00 0.00 O ATOM 43 CB ASN A 5 6.437 -2.591 3.610 1.00 0.00 C ATOM 44 CG ASN A 5 7.765 -2.209 4.231 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.824 -2.526 3.699 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.715 -1.527 5.366 1.00 0.00 N ATOM 0 H ASN A 5 5.470 -0.270 3.255 1.00 0.00 H new ATOM 0 HA ASN A 5 7.128 -2.058 1.654 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.629 -2.299 4.281 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.388 -3.675 3.505 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.578 -1.246 5.830 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.813 -1.283 5.775 1.00 0.00 H new ATOM 53 N PRO A 6 5.359 -3.371 0.451 1.00 0.00 N ATOM 54 CA PRO A 6 4.347 -4.070 -0.349 1.00 0.00 C ATOM 55 C PRO A 6 3.450 -4.986 0.483 1.00 0.00 C ATOM 56 O PRO A 6 2.240 -5.037 0.269 1.00 0.00 O ATOM 57 CB PRO A 6 5.171 -4.897 -1.350 1.00 0.00 C ATOM 58 CG PRO A 6 6.573 -4.870 -0.836 1.00 0.00 C ATOM 59 CD PRO A 6 6.711 -3.580 -0.082 1.00 0.00 C ATOM 0 HA PRO A 6 3.663 -3.363 -0.819 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.797 -5.919 -1.415 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.113 -4.471 -2.352 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.767 -5.724 -0.187 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.290 -4.922 -1.655 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.453 -3.653 0.713 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.021 -2.762 -0.732 1.00 0.00 H new ATOM 67 N VAL A 7 4.047 -5.703 1.430 1.00 0.00 N ATOM 68 CA VAL A 7 3.298 -6.617 2.286 1.00 0.00 C ATOM 69 C VAL A 7 2.289 -5.857 3.141 1.00 0.00 C ATOM 70 O VAL A 7 1.112 -6.213 3.199 1.00 0.00 O ATOM 71 CB VAL A 7 4.241 -7.423 3.206 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.458 -8.434 4.033 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.320 -8.118 2.389 1.00 0.00 C ATOM 0 H VAL A 7 5.048 -5.669 1.624 1.00 0.00 H new ATOM 0 HA VAL A 7 2.767 -7.309 1.632 1.00 0.00 H new ATOM 0 HB VAL A 7 4.724 -6.727 3.892 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.144 -8.990 4.673 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.728 -7.911 4.651 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.941 -9.126 3.368 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.975 -8.681 3.055 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.855 -8.799 1.676 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.905 -7.373 1.850 1.00 0.00 H new ATOM 83 N CYS A 8 2.759 -4.801 3.789 1.00 0.00 N ATOM 84 CA CYS A 8 1.904 -3.980 4.638 1.00 0.00 C ATOM 85 C CYS A 8 0.842 -3.287 3.801 1.00 0.00 C ATOM 86 O CYS A 8 -0.319 -3.214 4.188 1.00 0.00 O ATOM 87 CB CYS A 8 2.731 -2.935 5.375 1.00 0.00 C ATOM 88 SG CYS A 8 1.843 -2.069 6.714 1.00 0.00 S ATOM 0 H CYS A 8 3.730 -4.491 3.744 1.00 0.00 H new ATOM 0 HA CYS A 8 1.421 -4.630 5.367 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.613 -3.419 5.795 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.085 -2.197 4.655 1.00 0.00 H new ATOM 93 N HIS A 9 1.260 -2.776 2.652 1.00 0.00 N ATOM 94 CA HIS A 9 0.356 -2.079 1.742 1.00 0.00 C ATOM 95 C HIS A 9 -0.765 -3.002 1.287 1.00 0.00 C ATOM 96 O HIS A 9 -1.902 -2.572 1.117 1.00 0.00 O ATOM 97 CB HIS A 9 1.112 -1.567 0.517 1.00 0.00 C ATOM 98 CG HIS A 9 0.385 -0.483 -0.225 1.00 0.00 C ATOM 99 ND1 HIS A 9 -0.888 -0.638 -0.735 1.00 0.00 N ATOM 100 CD2 HIS A 9 0.756 0.782 -0.534 1.00 0.00 C ATOM 101 CE1 HIS A 9 -1.266 0.479 -1.324 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.289 1.361 -1.215 1.00 0.00 N ATOM 0 H HIS A 9 2.224 -2.830 2.325 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.070 -1.233 2.281 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.086 -1.191 0.832 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.296 -2.400 -0.161 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.450 -1.486 -0.667 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.698 1.250 -0.291 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.214 0.645 -1.813 1.00 0.00 H new ATOM 111 N LEU A 10 -0.425 -4.262 1.074 1.00 0.00 N ATOM 112 CA LEU A 10 -1.396 -5.256 0.627 1.00 0.00 C ATOM 113 C LEU A 10 -2.443 -5.505 1.712 1.00 0.00 C ATOM 114 O LEU A 10 -3.646 -5.444 1.454 1.00 0.00 O ATOM 115 CB LEU A 10 -0.689 -6.564 0.265 1.00 0.00 C ATOM 116 CG LEU A 10 -1.597 -7.670 -0.280 1.00 0.00 C ATOM 117 CD1 LEU A 10 -2.237 -7.242 -1.592 1.00 0.00 C ATOM 118 CD2 LEU A 10 -0.811 -8.960 -0.463 1.00 0.00 C ATOM 0 H LEU A 10 0.519 -4.625 1.203 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.899 -4.873 -0.261 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.080 -6.349 -0.477 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.179 -6.940 1.152 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.392 -7.850 0.444 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.878 -8.042 -1.962 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.834 -6.344 -1.430 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.458 -7.032 -2.325 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.471 -9.736 -0.851 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.005 -8.792 -1.166 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.403 -9.277 0.497 1.00 0.00 H new ATOM 130 N GLU A 11 -1.972 -5.778 2.924 1.00 0.00 N ATOM 131 CA GLU A 11 -2.858 -6.032 4.055 1.00 0.00 C ATOM 132 C GLU A 11 -3.635 -4.769 4.421 1.00 0.00 C ATOM 133 O GLU A 11 -4.857 -4.786 4.566 1.00 0.00 O ATOM 134 CB GLU A 11 -2.043 -6.513 5.260 1.00 0.00 C ATOM 135 CG GLU A 11 -2.879 -6.774 6.504 1.00 0.00 C ATOM 136 CD GLU A 11 -2.079 -6.638 7.787 1.00 0.00 C ATOM 137 OE1 GLU A 11 -0.863 -6.356 7.708 1.00 0.00 O ATOM 138 OE2 GLU A 11 -2.671 -6.769 8.874 1.00 0.00 O ATOM 0 H GLU A 11 -0.978 -5.829 3.149 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.570 -6.808 3.772 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.517 -7.428 4.989 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.284 -5.767 5.494 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.716 -6.076 6.527 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.302 -7.777 6.449 1.00 0.00 H new ATOM 145 N HIS A 12 -2.912 -3.669 4.559 1.00 0.00 N ATOM 146 CA HIS A 12 -3.515 -2.385 4.902 1.00 0.00 C ATOM 147 C HIS A 12 -3.870 -1.633 3.628 1.00 0.00 C ATOM 148 O HIS A 12 -3.599 -0.444 3.506 1.00 0.00 O ATOM 149 CB HIS A 12 -2.568 -1.516 5.762 1.00 0.00 C ATOM 150 CG HIS A 12 -1.953 -2.210 6.948 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.627 -3.506 7.145 1.00 0.00 N flip ATOM 152 CD2 HIS A 12 -1.565 -1.550 8.099 1.00 0.00 C flip ATOM 153 CE1 HIS A 12 -1.062 -3.610 8.386 1.00 0.00 C flip ATOM 154 NE2 HIS A 12 -1.032 -2.419 8.944 1.00 0.00 N flip ATOM 0 H HIS A 12 -1.900 -3.637 4.438 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.413 -2.585 5.487 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.766 -1.143 5.125 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.122 -0.648 6.118 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.679 -0.491 8.281 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.699 -4.523 8.835 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.662 -2.202 9.869 1.00 0.00 H new ATOM 163 N SER A 13 -4.458 -2.343 2.677 1.00 0.00 N ATOM 164 CA SER A 13 -4.838 -1.768 1.392 1.00 0.00 C ATOM 165 C SER A 13 -5.786 -0.582 1.550 1.00 0.00 C ATOM 166 O SER A 13 -5.588 0.464 0.934 1.00 0.00 O ATOM 167 CB SER A 13 -5.476 -2.856 0.531 1.00 0.00 C ATOM 168 OG SER A 13 -6.096 -3.838 1.348 1.00 0.00 O ATOM 0 H SER A 13 -4.686 -3.333 2.772 1.00 0.00 H new ATOM 0 HA SER A 13 -3.940 -1.387 0.906 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.214 -2.413 -0.138 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.717 -3.323 -0.096 1.00 0.00 H new ATOM 0 HG SER A 13 -5.468 -4.572 1.510 1.00 0.00 H new ATOM 174 N ASN A 14 -6.809 -0.758 2.375 1.00 0.00 N ATOM 175 CA ASN A 14 -7.797 0.293 2.613 1.00 0.00 C ATOM 176 C ASN A 14 -7.166 1.506 3.288 1.00 0.00 C ATOM 177 O ASN A 14 -7.490 2.648 2.971 1.00 0.00 O ATOM 178 CB ASN A 14 -8.948 -0.237 3.474 1.00 0.00 C ATOM 179 CG ASN A 14 -9.744 -1.326 2.780 1.00 0.00 C ATOM 180 OD1 ASN A 14 -10.316 -1.110 1.715 1.00 0.00 O ATOM 181 ND2 ASN A 14 -9.790 -2.506 3.381 1.00 0.00 N ATOM 0 H ASN A 14 -6.979 -1.620 2.893 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.187 0.603 1.643 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -8.547 -0.626 4.410 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.614 0.587 3.730 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -10.314 -3.273 2.959 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.302 -2.647 4.265 1.00 0.00 H new ATOM 188 N LEU A 15 -6.267 1.246 4.225 1.00 0.00 N ATOM 189 CA LEU A 15 -5.592 2.311 4.957 1.00 0.00 C ATOM 190 C LEU A 15 -4.574 3.021 4.076 1.00 0.00 C ATOM 191 O LEU A 15 -4.539 4.248 4.004 1.00 0.00 O ATOM 192 CB LEU A 15 -4.900 1.743 6.199 1.00 0.00 C ATOM 193 CG LEU A 15 -5.824 1.041 7.197 1.00 0.00 C ATOM 194 CD1 LEU A 15 -5.017 0.452 8.344 1.00 0.00 C ATOM 195 CD2 LEU A 15 -6.873 2.009 7.726 1.00 0.00 C ATOM 0 H LEU A 15 -5.986 0.304 4.498 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.344 3.037 5.265 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.135 1.036 5.878 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.387 2.556 6.713 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.335 0.229 6.681 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.689 -0.044 9.045 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.303 -0.272 7.952 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.480 1.249 8.858 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.521 1.492 8.434 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.380 2.842 8.227 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.471 2.387 6.896 1.00 0.00 H new ATOM 207 N CYS A 16 -3.748 2.237 3.409 1.00 0.00 N ATOM 208 CA CYS A 16 -2.713 2.765 2.531 1.00 0.00 C ATOM 209 C CYS A 16 -3.273 3.112 1.153 1.00 0.00 C ATOM 210 O CYS A 16 -2.602 2.931 0.132 1.00 0.00 O ATOM 211 CB CYS A 16 -1.586 1.746 2.392 1.00 0.00 C ATOM 212 SG CYS A 16 -0.819 1.262 3.973 1.00 0.00 S ATOM 0 H CYS A 16 -3.773 1.218 3.458 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.327 3.682 2.977 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.976 0.854 1.902 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.817 2.158 1.739 1.00 0.00 H new ATOM 217 N GLY A 17 -4.495 3.613 1.135 1.00 0.00 N ATOM 218 CA GLY A 17 -5.133 3.986 -0.109 1.00 0.00 C ATOM 219 C GLY A 17 -6.077 5.148 0.084 1.00 0.00 C ATOM 220 O GLY A 17 -7.024 5.332 -0.677 1.00 0.00 O ATOM 0 H GLY A 17 -5.063 3.770 1.968 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.373 4.251 -0.844 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.681 3.133 -0.509 1.00 0.00 H new ATOM 224 N ALA A 18 -5.802 5.933 1.112 1.00 0.00 N ATOM 225 CA ALA A 18 -6.613 7.097 1.437 1.00 0.00 C ATOM 226 C ALA A 18 -5.772 8.133 2.169 1.00 0.00 C ATOM 227 O ALA A 18 -6.219 8.753 3.133 1.00 0.00 O ATOM 228 CB ALA A 18 -7.816 6.688 2.277 1.00 0.00 C ATOM 0 H ALA A 18 -5.015 5.784 1.743 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.979 7.541 0.511 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.412 7.570 2.512 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.424 5.976 1.719 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.473 6.225 3.202 1.00 0.00 H new ATOM 234 N GLY A 19 -4.545 8.314 1.702 1.00 0.00 N ATOM 235 CA GLY A 19 -3.650 9.271 2.314 1.00 0.00 C ATOM 236 C GLY A 19 -2.452 9.567 1.439 1.00 0.00 C ATOM 237 O GLY A 19 -1.818 8.650 0.915 1.00 0.00 O ATOM 0 H GLY A 19 -4.153 7.811 0.906 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.190 10.196 2.514 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.310 8.886 3.276 1.00 0.00 H new ATOM 241 N GLY A 20 -2.149 10.846 1.276 1.00 0.00 N ATOM 242 CA GLY A 20 -1.025 11.245 0.457 1.00 0.00 C ATOM 243 C GLY A 20 0.288 11.160 1.206 1.00 0.00 C ATOM 244 O GLY A 20 0.362 11.550 2.370 1.00 0.00 O ATOM 0 H GLY A 20 -2.665 11.618 1.699 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.978 10.609 -0.427 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -1.177 12.266 0.108 1.00 0.00 H new ATOM 248 N ALA A 21 1.318 10.653 0.529 1.00 0.00 N ATOM 249 CA ALA A 21 2.654 10.511 1.111 1.00 0.00 C ATOM 250 C ALA A 21 2.633 9.632 2.360 1.00 0.00 C ATOM 251 O ALA A 21 3.213 9.980 3.388 1.00 0.00 O ATOM 252 CB ALA A 21 3.255 11.878 1.419 1.00 0.00 C ATOM 0 H ALA A 21 1.251 10.330 -0.436 1.00 0.00 H new ATOM 0 HA ALA A 21 3.285 10.015 0.373 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.248 11.750 1.851 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.331 12.458 0.499 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.616 12.405 2.128 1.00 0.00 H new ATOM 258 N ALA A 22 1.965 8.488 2.257 1.00 0.00 N ATOM 259 CA ALA A 22 1.862 7.545 3.366 1.00 0.00 C ATOM 260 C ALA A 22 3.171 6.774 3.569 1.00 0.00 C ATOM 261 O ALA A 22 3.208 5.546 3.466 1.00 0.00 O ATOM 262 CB ALA A 22 0.705 6.584 3.130 1.00 0.00 C ATOM 0 H ALA A 22 1.483 8.189 1.409 1.00 0.00 H new ATOM 0 HA ALA A 22 1.670 8.113 4.276 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.637 5.885 3.963 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.225 7.147 3.052 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.874 6.032 2.206 1.00 0.00 H new ATOM 268 N GLY A 23 4.241 7.505 3.852 1.00 0.00 N ATOM 269 CA GLY A 23 5.535 6.889 4.067 1.00 0.00 C ATOM 270 C GLY A 23 5.589 6.113 5.365 1.00 0.00 C ATOM 271 O GLY A 23 5.139 6.595 6.403 1.00 0.00 O ATOM 0 H GLY A 23 4.235 8.521 3.937 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.760 6.220 3.236 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.306 7.660 4.074 1.00 0.00 H new TER 275 GLY A 23