USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=3 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 H3 : A 1 GLY N : A 23 GLY C :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ -166:sc= 0.0838 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0.0759 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 12 HIS : no HD1:sc= -1.26 K(o=-1.3,f=-0.024) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.817 4.305 5.833 1.00 0.00 N ATOM 2 CA GLY A 1 5.787 3.234 6.811 1.00 0.00 C ATOM 3 C GLY A 1 5.201 1.956 6.258 1.00 0.00 C ATOM 4 O GLY A 1 5.810 1.287 5.422 1.00 0.00 O ATOM 0 H1 GLY A 1 6.432 5.071 6.175 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.186 3.941 4.931 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.800 3.041 7.164 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.204 3.552 7.675 1.00 0.00 H new ATOM 8 N CYS A 2 4.009 1.634 6.726 1.00 0.00 N ATOM 9 CA CYS A 2 3.294 0.440 6.292 1.00 0.00 C ATOM 10 C CYS A 2 3.066 0.468 4.786 1.00 0.00 C ATOM 11 O CYS A 2 3.243 -0.534 4.098 1.00 0.00 O ATOM 12 CB CYS A 2 1.948 0.356 7.013 1.00 0.00 C ATOM 13 SG CYS A 2 0.936 -1.097 6.572 1.00 0.00 S ATOM 0 H CYS A 2 3.506 2.190 7.418 1.00 0.00 H new ATOM 0 HA CYS A 2 3.897 -0.434 6.537 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.127 0.344 8.088 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.377 1.259 6.795 1.00 0.00 H new ATOM 18 N CYS A 3 2.669 1.626 4.289 1.00 0.00 N ATOM 19 CA CYS A 3 2.398 1.800 2.867 1.00 0.00 C ATOM 20 C CYS A 3 3.651 1.608 2.021 1.00 0.00 C ATOM 21 O CYS A 3 3.567 1.147 0.882 1.00 0.00 O ATOM 22 CB CYS A 3 1.787 3.177 2.610 1.00 0.00 C ATOM 23 SG CYS A 3 0.329 3.539 3.642 1.00 0.00 S ATOM 0 H CYS A 3 2.526 2.466 4.850 1.00 0.00 H new ATOM 0 HA CYS A 3 1.685 1.031 2.571 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.545 3.940 2.788 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.504 3.248 1.560 1.00 0.00 H new ATOM 28 N SER A 4 4.806 1.954 2.576 1.00 0.00 N ATOM 29 CA SER A 4 6.071 1.807 1.869 1.00 0.00 C ATOM 30 C SER A 4 6.444 0.333 1.730 1.00 0.00 C ATOM 31 O SER A 4 7.233 -0.043 0.867 1.00 0.00 O ATOM 32 CB SER A 4 7.177 2.563 2.606 1.00 0.00 C ATOM 33 OG SER A 4 6.828 3.928 2.779 1.00 0.00 O ATOM 0 H SER A 4 4.892 2.339 3.516 1.00 0.00 H new ATOM 0 HA SER A 4 5.958 2.229 0.870 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.353 2.102 3.578 1.00 0.00 H new ATOM 0 HB3 SER A 4 8.109 2.490 2.046 1.00 0.00 H new ATOM 0 HG SER A 4 7.549 4.392 3.254 1.00 0.00 H new ATOM 39 N ASN A 5 5.859 -0.496 2.583 1.00 0.00 N ATOM 40 CA ASN A 5 6.117 -1.929 2.553 1.00 0.00 C ATOM 41 C ASN A 5 5.095 -2.626 1.673 1.00 0.00 C ATOM 42 O ASN A 5 3.898 -2.474 1.876 1.00 0.00 O ATOM 43 CB ASN A 5 6.080 -2.511 3.968 1.00 0.00 C ATOM 44 CG ASN A 5 7.386 -2.319 4.710 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.397 -2.927 4.370 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.377 -1.465 5.723 1.00 0.00 N ATOM 0 H ASN A 5 5.202 -0.201 3.305 1.00 0.00 H new ATOM 0 HA ASN A 5 7.111 -2.093 2.137 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.274 -2.039 4.530 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.850 -3.575 3.914 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.232 -1.293 6.252 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.515 -0.980 5.973 1.00 0.00 H new ATOM 53 N PRO A 6 5.552 -3.399 0.678 1.00 0.00 N ATOM 54 CA PRO A 6 4.665 -4.113 -0.248 1.00 0.00 C ATOM 55 C PRO A 6 3.664 -5.021 0.466 1.00 0.00 C ATOM 56 O PRO A 6 2.472 -5.003 0.161 1.00 0.00 O ATOM 57 CB PRO A 6 5.625 -4.944 -1.114 1.00 0.00 C ATOM 58 CG PRO A 6 6.935 -4.918 -0.400 1.00 0.00 C ATOM 59 CD PRO A 6 6.968 -3.625 0.361 1.00 0.00 C ATOM 0 HA PRO A 6 4.050 -3.419 -0.821 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.263 -5.965 -1.231 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.716 -4.521 -2.115 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.029 -5.769 0.274 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.764 -4.977 -1.105 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.577 -3.701 1.262 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.383 -2.814 -0.237 1.00 0.00 H new ATOM 67 N VAL A 7 4.153 -5.810 1.417 1.00 0.00 N ATOM 68 CA VAL A 7 3.298 -6.723 2.168 1.00 0.00 C ATOM 69 C VAL A 7 2.301 -5.954 3.028 1.00 0.00 C ATOM 70 O VAL A 7 1.104 -6.235 3.014 1.00 0.00 O ATOM 71 CB VAL A 7 4.129 -7.661 3.071 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.225 -8.615 3.840 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.148 -8.433 2.247 1.00 0.00 C ATOM 0 H VAL A 7 5.137 -5.836 1.686 1.00 0.00 H new ATOM 0 HA VAL A 7 2.757 -7.325 1.438 1.00 0.00 H new ATOM 0 HB VAL A 7 4.666 -7.048 3.794 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.833 -9.265 4.469 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.540 -8.043 4.466 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.654 -9.221 3.137 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.724 -9.088 2.901 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.631 -9.032 1.497 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.821 -7.733 1.752 1.00 0.00 H new ATOM 83 N CYS A 8 2.808 -4.980 3.771 1.00 0.00 N ATOM 84 CA CYS A 8 1.969 -4.164 4.643 1.00 0.00 C ATOM 85 C CYS A 8 0.948 -3.389 3.817 1.00 0.00 C ATOM 86 O CYS A 8 -0.198 -3.215 4.230 1.00 0.00 O ATOM 87 CB CYS A 8 2.834 -3.202 5.457 1.00 0.00 C ATOM 88 SG CYS A 8 2.100 -2.691 7.049 1.00 0.00 S ATOM 0 H CYS A 8 3.798 -4.734 3.789 1.00 0.00 H new ATOM 0 HA CYS A 8 1.435 -4.820 5.331 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.798 -3.674 5.650 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.029 -2.312 4.858 1.00 0.00 H new ATOM 93 N HIS A 9 1.381 -2.933 2.647 1.00 0.00 N ATOM 94 CA HIS A 9 0.527 -2.178 1.737 1.00 0.00 C ATOM 95 C HIS A 9 -0.695 -2.988 1.349 1.00 0.00 C ATOM 96 O HIS A 9 -1.804 -2.479 1.343 1.00 0.00 O ATOM 97 CB HIS A 9 1.291 -1.799 0.470 1.00 0.00 C ATOM 98 CG HIS A 9 0.540 -0.859 -0.424 1.00 0.00 C ATOM 99 ND1 HIS A 9 0.148 0.402 -0.033 1.00 0.00 N ATOM 100 CD2 HIS A 9 0.095 -1.013 -1.694 1.00 0.00 C ATOM 101 CE1 HIS A 9 -0.506 0.984 -1.021 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.554 0.148 -2.042 1.00 0.00 N ATOM 0 H HIS A 9 2.331 -3.076 2.303 1.00 0.00 H new ATOM 0 HA HIS A 9 0.212 -1.273 2.257 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.239 -1.341 0.751 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.528 -2.706 -0.087 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.226 -1.885 -2.317 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -0.930 1.977 -0.998 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.999 0.333 -2.941 1.00 0.00 H new ATOM 111 N LEU A 10 -0.473 -4.248 1.014 1.00 0.00 N ATOM 112 CA LEU A 10 -1.563 -5.134 0.619 1.00 0.00 C ATOM 113 C LEU A 10 -2.470 -5.421 1.810 1.00 0.00 C ATOM 114 O LEU A 10 -3.693 -5.301 1.718 1.00 0.00 O ATOM 115 CB LEU A 10 -1.008 -6.445 0.053 1.00 0.00 C ATOM 116 CG LEU A 10 -0.137 -6.299 -1.197 1.00 0.00 C ATOM 117 CD1 LEU A 10 0.405 -7.651 -1.629 1.00 0.00 C ATOM 118 CD2 LEU A 10 -0.927 -5.656 -2.327 1.00 0.00 C ATOM 0 H LEU A 10 0.450 -4.683 1.007 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.147 -4.638 -0.156 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.422 -6.938 0.829 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.844 -7.104 -0.181 1.00 0.00 H new ATOM 0 HG LEU A 10 0.705 -5.651 -0.955 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.022 -7.528 -2.519 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.007 -8.075 -0.826 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.425 -8.321 -1.853 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.291 -5.561 -3.207 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.789 -6.278 -2.568 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.268 -4.668 -2.017 1.00 0.00 H new ATOM 130 N GLU A 11 -1.847 -5.785 2.926 1.00 0.00 N ATOM 131 CA GLU A 11 -2.553 -6.091 4.168 1.00 0.00 C ATOM 132 C GLU A 11 -3.424 -4.920 4.615 1.00 0.00 C ATOM 133 O GLU A 11 -4.550 -5.089 5.083 1.00 0.00 O ATOM 134 CB GLU A 11 -1.522 -6.402 5.263 1.00 0.00 C ATOM 135 CG GLU A 11 -2.119 -6.658 6.638 1.00 0.00 C ATOM 136 CD GLU A 11 -2.827 -7.991 6.749 1.00 0.00 C ATOM 137 OE1 GLU A 11 -3.775 -8.228 5.978 1.00 0.00 O ATOM 138 OE2 GLU A 11 -2.435 -8.790 7.622 1.00 0.00 O ATOM 0 H GLU A 11 -0.834 -5.877 2.996 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.201 -6.950 3.995 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.945 -7.277 4.963 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.823 -5.568 5.334 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.326 -6.614 7.384 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.823 -5.860 6.874 1.00 0.00 H new ATOM 145 N HIS A 12 -2.883 -3.725 4.498 1.00 0.00 N ATOM 146 CA HIS A 12 -3.586 -2.530 4.918 1.00 0.00 C ATOM 147 C HIS A 12 -3.805 -1.585 3.746 1.00 0.00 C ATOM 148 O HIS A 12 -3.561 -0.383 3.847 1.00 0.00 O ATOM 149 CB HIS A 12 -2.794 -1.846 6.036 1.00 0.00 C ATOM 150 CG HIS A 12 -2.509 -2.762 7.192 1.00 0.00 C ATOM 151 ND1 HIS A 12 -3.483 -3.205 8.059 1.00 0.00 N ATOM 152 CD2 HIS A 12 -1.358 -3.353 7.591 1.00 0.00 C ATOM 153 CE1 HIS A 12 -2.943 -4.023 8.945 1.00 0.00 C ATOM 154 NE2 HIS A 12 -1.654 -4.133 8.685 1.00 0.00 N ATOM 0 H HIS A 12 -1.954 -3.555 4.113 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.570 -2.808 5.296 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.852 -1.474 5.633 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.352 -0.980 6.393 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.386 -3.234 7.135 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.469 -4.519 9.748 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.988 -4.702 9.208 1.00 0.00 H new ATOM 163 N SER A 13 -4.267 -2.144 2.633 1.00 0.00 N ATOM 164 CA SER A 13 -4.520 -1.368 1.425 1.00 0.00 C ATOM 165 C SER A 13 -5.564 -0.286 1.685 1.00 0.00 C ATOM 166 O SER A 13 -5.466 0.823 1.163 1.00 0.00 O ATOM 167 CB SER A 13 -4.976 -2.293 0.289 1.00 0.00 C ATOM 168 OG SER A 13 -4.995 -1.615 -0.956 1.00 0.00 O ATOM 0 H SER A 13 -4.475 -3.138 2.543 1.00 0.00 H new ATOM 0 HA SER A 13 -3.592 -0.879 1.128 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.308 -3.152 0.227 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.971 -2.679 0.510 1.00 0.00 H new ATOM 0 HG SER A 13 -5.288 -2.231 -1.660 1.00 0.00 H new ATOM 174 N ASN A 14 -6.556 -0.620 2.505 1.00 0.00 N ATOM 175 CA ASN A 14 -7.623 0.317 2.850 1.00 0.00 C ATOM 176 C ASN A 14 -7.064 1.532 3.587 1.00 0.00 C ATOM 177 O ASN A 14 -7.547 2.649 3.422 1.00 0.00 O ATOM 178 CB ASN A 14 -8.679 -0.376 3.718 1.00 0.00 C ATOM 179 CG ASN A 14 -9.869 0.519 4.008 1.00 0.00 C ATOM 180 OD1 ASN A 14 -10.582 0.933 3.099 1.00 0.00 O ATOM 181 ND2 ASN A 14 -10.096 0.817 5.278 1.00 0.00 N ATOM 0 H ASN A 14 -6.644 -1.536 2.945 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.087 0.656 1.924 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.022 -1.280 3.215 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.225 -0.687 4.659 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -10.887 1.410 5.529 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.480 0.453 6.005 1.00 0.00 H new ATOM 188 N LEU A 15 -6.037 1.300 4.395 1.00 0.00 N ATOM 189 CA LEU A 15 -5.401 2.369 5.156 1.00 0.00 C ATOM 190 C LEU A 15 -4.643 3.306 4.225 1.00 0.00 C ATOM 191 O LEU A 15 -4.677 4.524 4.384 1.00 0.00 O ATOM 192 CB LEU A 15 -4.453 1.801 6.222 1.00 0.00 C ATOM 193 CG LEU A 15 -5.125 1.207 7.470 1.00 0.00 C ATOM 194 CD1 LEU A 15 -6.077 2.213 8.098 1.00 0.00 C ATOM 195 CD2 LEU A 15 -5.854 -0.089 7.141 1.00 0.00 C ATOM 0 H LEU A 15 -5.625 0.378 4.541 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.185 2.932 5.663 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.840 1.027 5.760 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.778 2.595 6.540 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.342 0.976 8.192 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.542 1.772 8.980 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.523 3.106 8.388 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.849 2.483 7.377 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.319 -0.484 8.044 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.622 0.106 6.393 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.143 -0.817 6.750 1.00 0.00 H new ATOM 207 N CYS A 16 -3.974 2.726 3.244 1.00 0.00 N ATOM 208 CA CYS A 16 -3.219 3.501 2.270 1.00 0.00 C ATOM 209 C CYS A 16 -4.094 3.813 1.057 1.00 0.00 C ATOM 210 O CYS A 16 -3.631 3.778 -0.087 1.00 0.00 O ATOM 211 CB CYS A 16 -1.979 2.729 1.825 1.00 0.00 C ATOM 212 SG CYS A 16 -0.977 2.050 3.192 1.00 0.00 S ATOM 0 H CYS A 16 -3.937 1.717 3.099 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.906 4.435 2.736 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.290 1.909 1.178 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.352 3.389 1.225 1.00 0.00 H new ATOM 217 N GLY A 17 -5.363 4.097 1.319 1.00 0.00 N ATOM 218 CA GLY A 17 -6.301 4.393 0.256 1.00 0.00 C ATOM 219 C GLY A 17 -5.985 5.689 -0.460 1.00 0.00 C ATOM 220 O GLY A 17 -6.048 6.764 0.135 1.00 0.00 O ATOM 0 H GLY A 17 -5.761 4.127 2.258 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.297 3.575 -0.464 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.308 4.448 0.671 1.00 0.00 H new ATOM 224 N ALA A 18 -5.649 5.570 -1.744 1.00 0.00 N ATOM 225 CA ALA A 18 -5.319 6.717 -2.592 1.00 0.00 C ATOM 226 C ALA A 18 -4.193 7.561 -1.997 1.00 0.00 C ATOM 227 O ALA A 18 -4.170 8.782 -2.153 1.00 0.00 O ATOM 228 CB ALA A 18 -6.556 7.570 -2.843 1.00 0.00 C ATOM 0 H ALA A 18 -5.598 4.673 -2.228 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.963 6.327 -3.545 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.291 8.418 -3.475 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.317 6.970 -3.341 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.946 7.934 -1.892 1.00 0.00 H new ATOM 234 N GLY A 19 -3.259 6.908 -1.322 1.00 0.00 N ATOM 235 CA GLY A 19 -2.152 7.620 -0.724 1.00 0.00 C ATOM 236 C GLY A 19 -1.355 6.751 0.222 1.00 0.00 C ATOM 237 O GLY A 19 -1.037 5.602 -0.092 1.00 0.00 O ATOM 0 H GLY A 19 -3.249 5.898 -1.178 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.496 7.994 -1.510 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.530 8.488 -0.185 1.00 0.00 H new ATOM 241 N GLY A 20 -1.033 7.298 1.384 1.00 0.00 N ATOM 242 CA GLY A 20 -0.273 6.558 2.364 1.00 0.00 C ATOM 243 C GLY A 20 -0.121 7.321 3.660 1.00 0.00 C ATOM 244 O GLY A 20 0.077 8.537 3.649 1.00 0.00 O ATOM 0 H GLY A 20 -1.287 8.245 1.665 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.765 5.606 2.560 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.713 6.330 1.960 1.00 0.00 H new ATOM 248 N ALA A 21 -0.213 6.606 4.774 1.00 0.00 N ATOM 249 CA ALA A 21 -0.087 7.206 6.098 1.00 0.00 C ATOM 250 C ALA A 21 1.370 7.533 6.420 1.00 0.00 C ATOM 251 O ALA A 21 1.969 6.924 7.306 1.00 0.00 O ATOM 252 CB ALA A 21 -0.674 6.278 7.151 1.00 0.00 C ATOM 0 H ALA A 21 -0.376 5.599 4.787 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.646 8.142 6.103 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.575 6.736 8.135 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.728 6.105 6.936 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.140 5.328 7.137 1.00 0.00 H new ATOM 258 N ALA A 22 1.929 8.493 5.678 1.00 0.00 N ATOM 259 CA ALA A 22 3.316 8.923 5.851 1.00 0.00 C ATOM 260 C ALA A 22 4.285 7.768 5.612 1.00 0.00 C ATOM 261 O ALA A 22 5.254 7.585 6.349 1.00 0.00 O ATOM 262 CB ALA A 22 3.527 9.533 7.233 1.00 0.00 C ATOM 0 H ALA A 22 1.431 8.993 4.941 1.00 0.00 H new ATOM 0 HA ALA A 22 3.523 9.691 5.106 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.566 9.845 7.338 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.874 10.398 7.353 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.292 8.792 7.997 1.00 0.00 H new ATOM 268 N GLY A 23 4.012 6.991 4.572 1.00 0.00 N ATOM 269 CA GLY A 23 4.859 5.862 4.250 1.00 0.00 C ATOM 270 C GLY A 23 4.702 4.734 5.248 1.00 0.00 C ATOM 271 O GLY A 23 3.586 4.263 5.485 1.00 0.00 O ATOM 0 H GLY A 23 3.218 7.124 3.946 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.616 5.499 3.251 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.900 6.184 4.227 1.00 0.00 H new TER 275 GLY A 23