USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, 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 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 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -130:sc= -0.525 USER MOD Single : A 5 ASN : amide:sc= 0.0219 X(o=0.022,f=0) USER MOD Single : A 9 HIS : +bothHN:sc= -1.06 K(o=-1.1,f=-2.5) USER MOD Single : A 12 HIS : no HD1:sc= -1.45 X(o=-1.4,f=-1.3) 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 6.928 3.985 5.971 1.00 0.00 N ATOM 2 CA GLY A 1 6.454 3.024 6.944 1.00 0.00 C ATOM 3 C GLY A 1 5.723 1.843 6.332 1.00 0.00 C ATOM 4 O GLY A 1 6.239 1.179 5.433 1.00 0.00 O ATOM 0 H2 GLY A 1 7.416 4.762 6.460 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.303 2.655 7.520 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.788 3.528 7.644 1.00 0.00 H new ATOM 8 N CYS A 2 4.533 1.574 6.852 1.00 0.00 N ATOM 9 CA CYS A 2 3.708 0.452 6.405 1.00 0.00 C ATOM 10 C CYS A 2 3.390 0.511 4.916 1.00 0.00 C ATOM 11 O CYS A 2 3.573 -0.469 4.199 1.00 0.00 O ATOM 12 CB CYS A 2 2.402 0.429 7.200 1.00 0.00 C ATOM 13 SG CYS A 2 1.194 -0.827 6.651 1.00 0.00 S ATOM 0 H CYS A 2 4.109 2.127 7.597 1.00 0.00 H new ATOM 0 HA CYS A 2 4.282 -0.458 6.580 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.635 0.254 8.250 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.937 1.413 7.136 1.00 0.00 H new ATOM 18 N CYS A 3 2.884 1.646 4.467 1.00 0.00 N ATOM 19 CA CYS A 3 2.498 1.816 3.070 1.00 0.00 C ATOM 20 C CYS A 3 3.672 1.625 2.110 1.00 0.00 C ATOM 21 O CYS A 3 3.484 1.164 0.981 1.00 0.00 O ATOM 22 CB CYS A 3 1.847 3.181 2.867 1.00 0.00 C ATOM 23 SG CYS A 3 0.447 3.502 3.995 1.00 0.00 S ATOM 0 H CYS A 3 2.729 2.469 5.049 1.00 0.00 H new ATOM 0 HA CYS A 3 1.774 1.036 2.836 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.600 3.957 3.006 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.497 3.257 1.837 1.00 0.00 H new ATOM 28 N SER A 4 4.873 1.961 2.554 1.00 0.00 N ATOM 29 CA SER A 4 6.059 1.799 1.723 1.00 0.00 C ATOM 30 C SER A 4 6.400 0.321 1.559 1.00 0.00 C ATOM 31 O SER A 4 7.074 -0.075 0.610 1.00 0.00 O ATOM 32 CB SER A 4 7.241 2.550 2.329 1.00 0.00 C ATOM 33 OG SER A 4 6.963 3.937 2.416 1.00 0.00 O ATOM 0 H SER A 4 5.054 2.346 3.481 1.00 0.00 H new ATOM 0 HA SER A 4 5.848 2.217 0.739 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.459 2.155 3.321 1.00 0.00 H new ATOM 0 HB3 SER A 4 8.131 2.390 1.720 1.00 0.00 H new ATOM 0 HG SER A 4 7.707 4.445 2.029 1.00 0.00 H new ATOM 39 N ASN A 5 5.911 -0.493 2.485 1.00 0.00 N ATOM 40 CA ASN A 5 6.147 -1.929 2.441 1.00 0.00 C ATOM 41 C ASN A 5 5.043 -2.615 1.658 1.00 0.00 C ATOM 42 O ASN A 5 3.872 -2.483 1.993 1.00 0.00 O ATOM 43 CB ASN A 5 6.225 -2.506 3.856 1.00 0.00 C ATOM 44 CG ASN A 5 7.610 -2.385 4.458 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.547 -3.047 4.018 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.752 -1.532 5.461 1.00 0.00 N ATOM 0 H ASN A 5 5.348 -0.182 3.277 1.00 0.00 H new ATOM 0 HA ASN A 5 7.100 -2.107 1.942 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.509 -1.990 4.495 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.933 -3.556 3.833 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.665 -1.406 5.898 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.948 -1.001 5.797 1.00 0.00 H new ATOM 53 N PRO A 6 5.398 -3.348 0.595 1.00 0.00 N ATOM 54 CA PRO A 6 4.424 -4.045 -0.252 1.00 0.00 C ATOM 55 C PRO A 6 3.517 -4.989 0.535 1.00 0.00 C ATOM 56 O PRO A 6 2.310 -5.034 0.303 1.00 0.00 O ATOM 57 CB PRO A 6 5.298 -4.837 -1.229 1.00 0.00 C ATOM 58 CG PRO A 6 6.595 -4.106 -1.259 1.00 0.00 C ATOM 59 CD PRO A 6 6.781 -3.541 0.121 1.00 0.00 C ATOM 0 HA PRO A 6 3.743 -3.344 -0.735 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.432 -5.866 -0.895 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.845 -4.880 -2.220 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.415 -4.775 -1.521 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.579 -3.313 -2.007 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.336 -4.224 0.764 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.334 -2.602 0.101 1.00 0.00 H new ATOM 67 N VAL A 7 4.103 -5.736 1.462 1.00 0.00 N ATOM 68 CA VAL A 7 3.346 -6.679 2.279 1.00 0.00 C ATOM 69 C VAL A 7 2.348 -5.950 3.170 1.00 0.00 C ATOM 70 O VAL A 7 1.171 -6.301 3.226 1.00 0.00 O ATOM 71 CB VAL A 7 4.282 -7.537 3.158 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.486 -8.551 3.968 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.328 -8.235 2.303 1.00 0.00 C ATOM 0 H VAL A 7 5.102 -5.708 1.668 1.00 0.00 H new ATOM 0 HA VAL A 7 2.806 -7.334 1.595 1.00 0.00 H new ATOM 0 HB VAL A 7 4.795 -6.875 3.855 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.167 -9.144 4.579 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.781 -8.028 4.614 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.940 -9.209 3.292 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.978 -8.835 2.940 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.833 -8.882 1.579 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.924 -7.490 1.776 1.00 0.00 H new ATOM 83 N CYS A 8 2.827 -4.926 3.861 1.00 0.00 N ATOM 84 CA CYS A 8 1.978 -4.142 4.751 1.00 0.00 C ATOM 85 C CYS A 8 0.929 -3.386 3.947 1.00 0.00 C ATOM 86 O CYS A 8 -0.222 -3.279 4.357 1.00 0.00 O ATOM 87 CB CYS A 8 2.819 -3.157 5.562 1.00 0.00 C ATOM 88 SG CYS A 8 2.048 -2.608 7.122 1.00 0.00 S ATOM 0 H CYS A 8 3.798 -4.617 3.824 1.00 0.00 H new ATOM 0 HA CYS A 8 1.477 -4.824 5.438 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.779 -3.620 5.789 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.025 -2.282 4.946 1.00 0.00 H new ATOM 93 N HIS A 9 1.347 -2.860 2.802 1.00 0.00 N ATOM 94 CA HIS A 9 0.463 -2.103 1.922 1.00 0.00 C ATOM 95 C HIS A 9 -0.676 -2.976 1.418 1.00 0.00 C ATOM 96 O HIS A 9 -1.816 -2.533 1.352 1.00 0.00 O ATOM 97 CB HIS A 9 1.251 -1.540 0.736 1.00 0.00 C ATOM 98 CG HIS A 9 0.572 -0.396 0.037 1.00 0.00 C ATOM 99 ND1 HIS A 9 1.262 0.578 -0.651 1.00 0.00 N ATOM 100 CD2 HIS A 9 -0.739 -0.078 -0.085 1.00 0.00 C ATOM 101 CE1 HIS A 9 0.406 1.445 -1.162 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.818 1.071 -0.833 1.00 0.00 N ATOM 0 H HIS A 9 2.303 -2.945 2.458 1.00 0.00 H new ATOM 0 HA HIS A 9 0.040 -1.278 2.494 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.228 -1.209 1.087 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.425 -2.340 0.016 1.00 0.00 H new ATOM 0 HD1 HIS A 9 2.276 0.623 -0.750 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.571 -0.628 0.330 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.663 2.314 -1.750 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.678 1.555 -1.091 1.00 0.00 H new ATOM 111 N LEU A 10 -0.353 -4.209 1.060 1.00 0.00 N ATOM 112 CA LEU A 10 -1.354 -5.147 0.562 1.00 0.00 C ATOM 113 C LEU A 10 -2.411 -5.412 1.631 1.00 0.00 C ATOM 114 O LEU A 10 -3.609 -5.304 1.374 1.00 0.00 O ATOM 115 CB LEU A 10 -0.689 -6.461 0.139 1.00 0.00 C ATOM 116 CG LEU A 10 -1.630 -7.507 -0.463 1.00 0.00 C ATOM 117 CD1 LEU A 10 -2.249 -6.992 -1.755 1.00 0.00 C ATOM 118 CD2 LEU A 10 -0.886 -8.810 -0.710 1.00 0.00 C ATOM 0 H LEU A 10 0.594 -4.586 1.104 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.840 -4.705 -0.308 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.091 -6.236 -0.589 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.197 -6.897 1.009 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.434 -7.697 0.249 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.915 -7.750 -2.167 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.816 -6.084 -1.550 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.460 -6.772 -2.474 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.569 -9.544 -1.138 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.063 -8.633 -1.402 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.492 -9.188 0.233 1.00 0.00 H new ATOM 130 N GLU A 11 -1.947 -5.744 2.830 1.00 0.00 N ATOM 131 CA GLU A 11 -2.833 -6.018 3.956 1.00 0.00 C ATOM 132 C GLU A 11 -3.595 -4.754 4.354 1.00 0.00 C ATOM 133 O GLU A 11 -4.815 -4.756 4.514 1.00 0.00 O ATOM 134 CB GLU A 11 -2.007 -6.530 5.142 1.00 0.00 C ATOM 135 CG GLU A 11 -2.823 -6.848 6.385 1.00 0.00 C ATOM 136 CD GLU A 11 -3.652 -8.110 6.241 1.00 0.00 C ATOM 137 OE1 GLU A 11 -4.504 -8.162 5.334 1.00 0.00 O ATOM 138 OE2 GLU A 11 -3.445 -9.042 7.043 1.00 0.00 O ATOM 0 H GLU A 11 -0.954 -5.831 3.049 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.557 -6.779 3.663 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.471 -7.428 4.835 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.257 -5.782 5.396 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.151 -6.956 7.236 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.483 -6.009 6.604 1.00 0.00 H new ATOM 145 N HIS A 12 -2.861 -3.665 4.504 1.00 0.00 N ATOM 146 CA HIS A 12 -3.453 -2.387 4.879 1.00 0.00 C ATOM 147 C HIS A 12 -3.819 -1.594 3.630 1.00 0.00 C ATOM 148 O HIS A 12 -3.561 -0.394 3.552 1.00 0.00 O ATOM 149 CB HIS A 12 -2.494 -1.558 5.754 1.00 0.00 C ATOM 150 CG HIS A 12 -1.988 -2.256 6.988 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.605 -1.581 8.129 1.00 0.00 N ATOM 152 CD2 HIS A 12 -1.772 -3.569 7.248 1.00 0.00 C ATOM 153 CE1 HIS A 12 -1.182 -2.448 9.033 1.00 0.00 C ATOM 154 NE2 HIS A 12 -1.275 -3.660 8.523 1.00 0.00 N ATOM 0 H HIS A 12 -1.850 -3.638 4.372 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.352 -2.594 5.459 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.639 -1.261 5.147 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.003 -0.643 6.056 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.957 -4.393 6.574 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.821 -2.205 10.022 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.019 -4.525 8.999 1.00 0.00 H new ATOM 163 N SER A 13 -4.405 -2.278 2.655 1.00 0.00 N ATOM 164 CA SER A 13 -4.790 -1.654 1.394 1.00 0.00 C ATOM 165 C SER A 13 -5.767 -0.503 1.624 1.00 0.00 C ATOM 166 O SER A 13 -5.636 0.561 1.020 1.00 0.00 O ATOM 167 CB SER A 13 -5.409 -2.703 0.461 1.00 0.00 C ATOM 168 OG SER A 13 -5.618 -2.180 -0.840 1.00 0.00 O ATOM 0 H SER A 13 -4.625 -3.272 2.714 1.00 0.00 H new ATOM 0 HA SER A 13 -3.895 -1.243 0.927 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.755 -3.573 0.404 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.358 -3.045 0.874 1.00 0.00 H new ATOM 0 HG SER A 13 -6.012 -2.872 -1.411 1.00 0.00 H new ATOM 174 N ASN A 14 -6.739 -0.722 2.503 1.00 0.00 N ATOM 175 CA ASN A 14 -7.739 0.297 2.816 1.00 0.00 C ATOM 176 C ASN A 14 -7.099 1.515 3.473 1.00 0.00 C ATOM 177 O ASN A 14 -7.442 2.654 3.167 1.00 0.00 O ATOM 178 CB ASN A 14 -8.817 -0.283 3.737 1.00 0.00 C ATOM 179 CG ASN A 14 -9.927 0.711 4.031 1.00 0.00 C ATOM 180 OD1 ASN A 14 -10.631 1.154 3.130 1.00 0.00 O ATOM 181 ND2 ASN A 14 -10.093 1.062 5.299 1.00 0.00 N ATOM 0 H ASN A 14 -6.857 -1.597 3.013 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.197 0.614 1.879 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.244 -1.173 3.276 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.358 -0.598 4.674 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -10.827 1.723 5.553 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.487 0.671 6.020 1.00 0.00 H new ATOM 188 N LEU A 15 -6.166 1.260 4.379 1.00 0.00 N ATOM 189 CA LEU A 15 -5.473 2.331 5.088 1.00 0.00 C ATOM 190 C LEU A 15 -4.547 3.092 4.149 1.00 0.00 C ATOM 191 O LEU A 15 -4.525 4.320 4.134 1.00 0.00 O ATOM 192 CB LEU A 15 -4.675 1.761 6.264 1.00 0.00 C ATOM 193 CG LEU A 15 -5.509 1.038 7.325 1.00 0.00 C ATOM 194 CD1 LEU A 15 -4.611 0.485 8.420 1.00 0.00 C ATOM 195 CD2 LEU A 15 -6.555 1.974 7.915 1.00 0.00 C ATOM 0 H LEU A 15 -5.870 0.320 4.642 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.222 3.025 5.471 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.930 1.067 5.875 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.132 2.576 6.744 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.025 0.205 6.847 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.220 -0.026 9.166 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.901 -0.219 7.987 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.068 1.303 8.893 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.137 1.441 8.667 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.060 2.828 8.377 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.218 2.324 7.124 1.00 0.00 H new ATOM 207 N CYS A 16 -3.793 2.350 3.362 1.00 0.00 N ATOM 208 CA CYS A 16 -2.867 2.940 2.410 1.00 0.00 C ATOM 209 C CYS A 16 -3.527 3.093 1.042 1.00 0.00 C ATOM 210 O CYS A 16 -2.911 2.820 0.001 1.00 0.00 O ATOM 211 CB CYS A 16 -1.617 2.078 2.290 1.00 0.00 C ATOM 212 SG CYS A 16 -0.706 1.836 3.849 1.00 0.00 S ATOM 0 H CYS A 16 -3.803 1.330 3.362 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.585 3.928 2.773 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.902 1.102 1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.947 2.533 1.561 1.00 0.00 H new ATOM 217 N GLY A 17 -4.779 3.526 1.057 1.00 0.00 N ATOM 218 CA GLY A 17 -5.525 3.719 -0.169 1.00 0.00 C ATOM 219 C GLY A 17 -4.925 4.813 -1.025 1.00 0.00 C ATOM 220 O GLY A 17 -4.616 5.894 -0.523 1.00 0.00 O ATOM 0 H GLY A 17 -5.296 3.749 1.907 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.546 2.786 -0.733 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.558 3.970 0.070 1.00 0.00 H new ATOM 224 N ALA A 18 -4.745 4.519 -2.314 1.00 0.00 N ATOM 225 CA ALA A 18 -4.159 5.469 -3.261 1.00 0.00 C ATOM 226 C ALA A 18 -2.787 5.934 -2.779 1.00 0.00 C ATOM 227 O ALA A 18 -2.413 7.093 -2.940 1.00 0.00 O ATOM 228 CB ALA A 18 -5.090 6.656 -3.483 1.00 0.00 C ATOM 0 H ALA A 18 -4.999 3.622 -2.729 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.028 4.961 -4.217 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.634 7.349 -4.190 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.041 6.303 -3.883 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.262 7.166 -2.535 1.00 0.00 H new ATOM 234 N GLY A 19 -2.052 5.014 -2.170 1.00 0.00 N ATOM 235 CA GLY A 19 -0.739 5.327 -1.649 1.00 0.00 C ATOM 236 C GLY A 19 -0.735 5.353 -0.136 1.00 0.00 C ATOM 237 O GLY A 19 0.072 4.674 0.501 1.00 0.00 O ATOM 0 H GLY A 19 -2.346 4.048 -2.027 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.020 4.588 -2.003 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.416 6.295 -2.032 1.00 0.00 H new ATOM 241 N GLY A 20 -1.658 6.119 0.432 1.00 0.00 N ATOM 242 CA GLY A 20 -1.773 6.219 1.874 1.00 0.00 C ATOM 243 C GLY A 20 -0.698 7.091 2.489 1.00 0.00 C ATOM 244 O GLY A 20 -0.314 8.112 1.919 1.00 0.00 O ATOM 0 H GLY A 20 -2.335 6.678 -0.087 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.753 6.624 2.129 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -1.718 5.221 2.309 1.00 0.00 H new ATOM 248 N ALA A 21 -0.214 6.687 3.655 1.00 0.00 N ATOM 249 CA ALA A 21 0.820 7.433 4.354 1.00 0.00 C ATOM 250 C ALA A 21 2.187 7.178 3.734 1.00 0.00 C ATOM 251 O ALA A 21 2.582 6.031 3.524 1.00 0.00 O ATOM 252 CB ALA A 21 0.830 7.065 5.830 1.00 0.00 C ATOM 0 H ALA A 21 -0.523 5.843 4.138 1.00 0.00 H new ATOM 0 HA ALA A 21 0.597 8.496 4.259 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.609 7.631 6.341 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.139 7.302 6.271 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.027 5.998 5.938 1.00 0.00 H new ATOM 258 N ALA A 22 2.909 8.248 3.447 1.00 0.00 N ATOM 259 CA ALA A 22 4.231 8.130 2.860 1.00 0.00 C ATOM 260 C ALA A 22 5.242 7.681 3.907 1.00 0.00 C ATOM 261 O ALA A 22 5.489 8.384 4.886 1.00 0.00 O ATOM 262 CB ALA A 22 4.656 9.453 2.240 1.00 0.00 C ATOM 0 H ALA A 22 2.602 9.207 3.611 1.00 0.00 H new ATOM 0 HA ALA A 22 4.194 7.376 2.074 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.649 9.348 1.804 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.946 9.735 1.462 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.677 10.225 3.009 1.00 0.00 H new ATOM 268 N GLY A 23 5.822 6.508 3.694 1.00 0.00 N ATOM 269 CA GLY A 23 6.797 5.985 4.626 1.00 0.00 C ATOM 270 C GLY A 23 6.191 5.037 5.643 1.00 0.00 C ATOM 271 O GLY A 23 5.081 5.252 6.129 1.00 0.00 O ATOM 0 H GLY A 23 5.633 5.909 2.890 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.579 5.465 4.073 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.274 6.814 5.149 1.00 0.00 H new TER 275 GLY A 23