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+ -157:sc= 0.0125 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0.0133 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.0041) USER MOD Single : A 9 HIS : no HD1:sc= 0.59 K(o=0.72,f=-5!) USER MOD Single : A 12 HIS : no HD1:sc= -1.96 K(o=-2,f=-3.2!) USER MOD Single : A 13 SER OG : rot -94:sc= 0.468 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.416 5.225 5.349 1.00 0.00 N ATOM 2 CA GLY A 1 5.530 4.410 6.542 1.00 0.00 C ATOM 3 C GLY A 1 5.418 2.932 6.237 1.00 0.00 C ATOM 4 O GLY A 1 6.191 2.391 5.448 1.00 0.00 O ATOM 0 H1 GLY A 1 5.869 6.146 5.513 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.885 4.745 4.555 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.487 4.608 7.025 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.751 4.693 7.249 1.00 0.00 H new ATOM 8 N CYS A 2 4.447 2.283 6.857 1.00 0.00 N ATOM 9 CA CYS A 2 4.221 0.859 6.647 1.00 0.00 C ATOM 10 C CYS A 2 3.772 0.607 5.213 1.00 0.00 C ATOM 11 O CYS A 2 4.083 -0.427 4.626 1.00 0.00 O ATOM 12 CB CYS A 2 3.165 0.341 7.625 1.00 0.00 C ATOM 13 SG CYS A 2 3.246 -1.454 7.939 1.00 0.00 S ATOM 0 H CYS A 2 3.799 2.720 7.513 1.00 0.00 H new ATOM 0 HA CYS A 2 5.155 0.326 6.825 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.275 0.869 8.572 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.176 0.585 7.237 1.00 0.00 H new ATOM 18 N CYS A 3 3.043 1.569 4.656 1.00 0.00 N ATOM 19 CA CYS A 3 2.541 1.474 3.288 1.00 0.00 C ATOM 20 C CYS A 3 3.675 1.334 2.278 1.00 0.00 C ATOM 21 O CYS A 3 3.475 0.788 1.192 1.00 0.00 O ATOM 22 CB CYS A 3 1.683 2.691 2.951 1.00 0.00 C ATOM 23 SG CYS A 3 0.205 2.853 3.999 1.00 0.00 S ATOM 0 H CYS A 3 2.784 2.431 5.136 1.00 0.00 H new ATOM 0 HA CYS A 3 1.928 0.575 3.225 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.289 3.591 3.051 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.373 2.629 1.908 1.00 0.00 H new ATOM 28 N SER A 4 4.860 1.815 2.640 1.00 0.00 N ATOM 29 CA SER A 4 6.023 1.722 1.767 1.00 0.00 C ATOM 30 C SER A 4 6.409 0.258 1.555 1.00 0.00 C ATOM 31 O SER A 4 7.033 -0.097 0.558 1.00 0.00 O ATOM 32 CB SER A 4 7.193 2.506 2.365 1.00 0.00 C ATOM 33 OG SER A 4 6.826 3.856 2.603 1.00 0.00 O ATOM 0 H SER A 4 5.039 2.274 3.533 1.00 0.00 H new ATOM 0 HA SER A 4 5.774 2.156 0.799 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.509 2.040 3.298 1.00 0.00 H new ATOM 0 HB3 SER A 4 8.045 2.470 1.686 1.00 0.00 H new ATOM 0 HG SER A 4 7.587 4.339 2.987 1.00 0.00 H new ATOM 39 N ASN A 5 6.000 -0.586 2.493 1.00 0.00 N ATOM 40 CA ASN A 5 6.265 -2.012 2.414 1.00 0.00 C ATOM 41 C ASN A 5 5.147 -2.696 1.643 1.00 0.00 C ATOM 42 O ASN A 5 3.973 -2.541 1.977 1.00 0.00 O ATOM 43 CB ASN A 5 6.383 -2.618 3.817 1.00 0.00 C ATOM 44 CG ASN A 5 7.727 -2.344 4.460 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.763 -2.772 3.961 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.716 -1.633 5.577 1.00 0.00 N ATOM 0 H ASN A 5 5.479 -0.302 3.323 1.00 0.00 H new ATOM 0 HA ASN A 5 7.210 -2.166 1.894 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.593 -2.215 4.450 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.226 -3.695 3.758 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.592 -1.422 6.056 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.832 -1.296 5.958 1.00 0.00 H new ATOM 53 N PRO A 6 5.496 -3.448 0.588 1.00 0.00 N ATOM 54 CA PRO A 6 4.523 -4.146 -0.262 1.00 0.00 C ATOM 55 C PRO A 6 3.555 -5.030 0.521 1.00 0.00 C ATOM 56 O PRO A 6 2.353 -5.024 0.260 1.00 0.00 O ATOM 57 CB PRO A 6 5.394 -5.005 -1.194 1.00 0.00 C ATOM 58 CG PRO A 6 6.771 -4.963 -0.613 1.00 0.00 C ATOM 59 CD PRO A 6 6.871 -3.659 0.120 1.00 0.00 C ATOM 0 HA PRO A 6 3.883 -3.434 -0.784 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.022 -6.028 -1.245 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.386 -4.612 -2.210 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.936 -5.803 0.061 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.527 -5.030 -1.396 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.577 -3.713 0.948 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.205 -2.852 -0.532 1.00 0.00 H new ATOM 67 N VAL A 7 4.080 -5.784 1.480 1.00 0.00 N ATOM 68 CA VAL A 7 3.256 -6.674 2.291 1.00 0.00 C ATOM 69 C VAL A 7 2.237 -5.882 3.100 1.00 0.00 C ATOM 70 O VAL A 7 1.045 -6.193 3.097 1.00 0.00 O ATOM 71 CB VAL A 7 4.120 -7.522 3.249 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.259 -8.508 4.027 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.212 -8.252 2.481 1.00 0.00 C ATOM 0 H VAL A 7 5.072 -5.797 1.715 1.00 0.00 H new ATOM 0 HA VAL A 7 2.733 -7.341 1.606 1.00 0.00 H new ATOM 0 HB VAL A 7 4.594 -6.849 3.964 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.890 -9.094 4.695 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.519 -7.962 4.613 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.750 -9.175 3.331 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.810 -8.844 3.174 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.758 -8.910 1.740 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.851 -7.526 1.979 1.00 0.00 H new ATOM 83 N CYS A 8 2.712 -4.848 3.778 1.00 0.00 N ATOM 84 CA CYS A 8 1.845 -4.003 4.589 1.00 0.00 C ATOM 85 C CYS A 8 0.852 -3.262 3.711 1.00 0.00 C ATOM 86 O CYS A 8 -0.305 -3.091 4.075 1.00 0.00 O ATOM 87 CB CYS A 8 2.667 -2.995 5.382 1.00 0.00 C ATOM 88 SG CYS A 8 1.774 -2.234 6.778 1.00 0.00 S ATOM 0 H CYS A 8 3.694 -4.573 3.783 1.00 0.00 H new ATOM 0 HA CYS A 8 1.303 -4.646 5.282 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.560 -3.491 5.763 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.004 -2.207 4.708 1.00 0.00 H new ATOM 93 N HIS A 9 1.322 -2.817 2.555 1.00 0.00 N ATOM 94 CA HIS A 9 0.485 -2.082 1.612 1.00 0.00 C ATOM 95 C HIS A 9 -0.710 -2.924 1.182 1.00 0.00 C ATOM 96 O HIS A 9 -1.821 -2.414 1.051 1.00 0.00 O ATOM 97 CB HIS A 9 1.285 -1.682 0.375 1.00 0.00 C ATOM 98 CG HIS A 9 0.663 -0.557 -0.398 1.00 0.00 C ATOM 99 ND1 HIS A 9 -0.640 -0.577 -0.848 1.00 0.00 N ATOM 100 CD2 HIS A 9 1.174 0.631 -0.794 1.00 0.00 C ATOM 101 CE1 HIS A 9 -0.903 0.548 -1.484 1.00 0.00 C ATOM 102 NE2 HIS A 9 0.181 1.301 -1.465 1.00 0.00 N ATOM 0 H HIS A 9 2.284 -2.952 2.244 1.00 0.00 H new ATOM 0 HA HIS A 9 0.130 -1.183 2.117 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.290 -1.391 0.680 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.388 -2.549 -0.278 1.00 0.00 H new ATOM 0 HD2 HIS A 9 2.178 0.987 -0.615 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.845 0.809 -1.943 1.00 0.00 H new ATOM 0 HE2 HIS A 9 0.267 2.229 -1.881 1.00 0.00 H new ATOM 111 N LEU A 10 -0.466 -4.204 0.950 1.00 0.00 N ATOM 112 CA LEU A 10 -1.523 -5.118 0.528 1.00 0.00 C ATOM 113 C LEU A 10 -2.486 -5.395 1.678 1.00 0.00 C ATOM 114 O LEU A 10 -3.705 -5.332 1.510 1.00 0.00 O ATOM 115 CB LEU A 10 -0.924 -6.431 0.015 1.00 0.00 C ATOM 116 CG LEU A 10 -0.056 -6.305 -1.240 1.00 0.00 C ATOM 117 CD1 LEU A 10 0.523 -7.657 -1.625 1.00 0.00 C ATOM 118 CD2 LEU A 10 -0.861 -5.723 -2.393 1.00 0.00 C ATOM 0 H LEU A 10 0.453 -4.636 1.046 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.077 -4.645 -0.283 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.323 -6.873 0.810 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.737 -7.126 -0.194 1.00 0.00 H new ATOM 0 HG LEU A 10 0.768 -5.626 -1.020 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.137 -7.549 -2.519 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.136 -8.036 -0.807 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.288 -8.357 -1.825 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.226 -5.642 -3.275 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.706 -6.376 -2.613 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.228 -4.734 -2.118 1.00 0.00 H new ATOM 130 N GLU A 11 -1.925 -5.696 2.845 1.00 0.00 N ATOM 131 CA GLU A 11 -2.719 -5.983 4.034 1.00 0.00 C ATOM 132 C GLU A 11 -3.518 -4.753 4.458 1.00 0.00 C ATOM 133 O GLU A 11 -4.710 -4.830 4.749 1.00 0.00 O ATOM 134 CB GLU A 11 -1.798 -6.435 5.174 1.00 0.00 C ATOM 135 CG GLU A 11 -2.534 -6.860 6.437 1.00 0.00 C ATOM 136 CD GLU A 11 -1.592 -7.152 7.590 1.00 0.00 C ATOM 137 OE1 GLU A 11 -0.870 -6.222 8.021 1.00 0.00 O ATOM 138 OE2 GLU A 11 -1.576 -8.300 8.068 1.00 0.00 O ATOM 0 H GLU A 11 -0.917 -5.748 2.993 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.422 -6.783 3.801 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.187 -7.268 4.825 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.116 -5.621 5.420 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.229 -6.073 6.731 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.129 -7.748 6.225 1.00 0.00 H new ATOM 145 N HIS A 12 -2.848 -3.612 4.484 1.00 0.00 N ATOM 146 CA HIS A 12 -3.476 -2.355 4.869 1.00 0.00 C ATOM 147 C HIS A 12 -3.876 -1.577 3.624 1.00 0.00 C ATOM 148 O HIS A 12 -3.665 -0.372 3.544 1.00 0.00 O ATOM 149 CB HIS A 12 -2.537 -1.490 5.736 1.00 0.00 C ATOM 150 CG HIS A 12 -1.941 -2.194 6.926 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.488 -1.534 8.052 1.00 0.00 N ATOM 152 CD2 HIS A 12 -1.702 -3.504 7.148 1.00 0.00 C ATOM 153 CE1 HIS A 12 -1.000 -2.418 8.909 1.00 0.00 C ATOM 154 NE2 HIS A 12 -1.123 -3.616 8.380 1.00 0.00 N ATOM 0 H HIS A 12 -1.861 -3.529 4.241 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.360 -2.593 5.461 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.726 -1.120 5.108 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.091 -0.620 6.088 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.928 -4.317 6.473 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.574 -2.194 9.876 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.832 -4.489 8.820 1.00 0.00 H new ATOM 163 N SER A 13 -4.443 -2.281 2.655 1.00 0.00 N ATOM 164 CA SER A 13 -4.867 -1.677 1.397 1.00 0.00 C ATOM 165 C SER A 13 -5.835 -0.517 1.620 1.00 0.00 C ATOM 166 O SER A 13 -5.675 0.556 1.038 1.00 0.00 O ATOM 167 CB SER A 13 -5.505 -2.750 0.518 1.00 0.00 C ATOM 168 OG SER A 13 -6.169 -3.718 1.316 1.00 0.00 O ATOM 0 H SER A 13 -4.622 -3.283 2.717 1.00 0.00 H new ATOM 0 HA SER A 13 -3.990 -1.265 0.898 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.214 -2.290 -0.171 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.739 -3.234 -0.089 1.00 0.00 H new ATOM 0 HG SER A 13 -5.567 -4.473 1.483 1.00 0.00 H new ATOM 174 N ASN A 14 -6.831 -0.744 2.467 1.00 0.00 N ATOM 175 CA ASN A 14 -7.832 0.275 2.774 1.00 0.00 C ATOM 176 C ASN A 14 -7.209 1.460 3.502 1.00 0.00 C ATOM 177 O ASN A 14 -7.597 2.607 3.294 1.00 0.00 O ATOM 178 CB ASN A 14 -8.960 -0.320 3.626 1.00 0.00 C ATOM 179 CG ASN A 14 -9.756 -1.379 2.886 1.00 0.00 C ATOM 180 OD1 ASN A 14 -10.347 -1.113 1.844 1.00 0.00 O ATOM 181 ND2 ASN A 14 -9.782 -2.589 3.426 1.00 0.00 N ATOM 0 H ASN A 14 -6.969 -1.628 2.957 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.244 0.629 1.829 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -8.536 -0.756 4.530 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.631 0.479 3.942 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -10.306 -3.338 2.974 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.278 -2.771 4.294 1.00 0.00 H new ATOM 188 N LEU A 15 -6.242 1.168 4.362 1.00 0.00 N ATOM 189 CA LEU A 15 -5.558 2.202 5.131 1.00 0.00 C ATOM 190 C LEU A 15 -4.628 3.015 4.239 1.00 0.00 C ATOM 191 O LEU A 15 -4.556 4.237 4.343 1.00 0.00 O ATOM 192 CB LEU A 15 -4.758 1.589 6.291 1.00 0.00 C ATOM 193 CG LEU A 15 -5.583 0.995 7.444 1.00 0.00 C ATOM 194 CD1 LEU A 15 -6.648 1.977 7.908 1.00 0.00 C ATOM 195 CD2 LEU A 15 -6.210 -0.335 7.046 1.00 0.00 C ATOM 0 H LEU A 15 -5.912 0.220 4.546 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.320 2.863 5.543 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.117 0.805 5.889 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.102 2.358 6.699 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.905 0.808 8.277 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.219 1.535 8.724 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.171 2.894 8.254 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.318 2.206 7.079 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.787 -0.730 7.882 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.868 -0.185 6.190 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.425 -1.043 6.781 1.00 0.00 H new ATOM 207 N CYS A 16 -3.922 2.322 3.364 1.00 0.00 N ATOM 208 CA CYS A 16 -2.989 2.954 2.443 1.00 0.00 C ATOM 209 C CYS A 16 -3.709 3.490 1.210 1.00 0.00 C ATOM 210 O CYS A 16 -3.228 3.350 0.081 1.00 0.00 O ATOM 211 CB CYS A 16 -1.913 1.960 2.028 1.00 0.00 C ATOM 212 SG CYS A 16 -0.948 1.288 3.420 1.00 0.00 S ATOM 0 H CYS A 16 -3.977 1.308 3.270 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.524 3.796 2.956 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.382 1.135 1.493 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.233 2.447 1.329 1.00 0.00 H new ATOM 217 N GLY A 17 -4.854 4.103 1.445 1.00 0.00 N ATOM 218 CA GLY A 17 -5.640 4.673 0.372 1.00 0.00 C ATOM 219 C GLY A 17 -4.939 5.846 -0.280 1.00 0.00 C ATOM 220 O GLY A 17 -4.143 6.531 0.364 1.00 0.00 O ATOM 0 H GLY A 17 -5.260 4.218 2.374 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.840 3.907 -0.378 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.605 4.998 0.762 1.00 0.00 H new ATOM 224 N ALA A 18 -5.228 6.065 -1.562 1.00 0.00 N ATOM 225 CA ALA A 18 -4.626 7.156 -2.327 1.00 0.00 C ATOM 226 C ALA A 18 -3.107 7.008 -2.393 1.00 0.00 C ATOM 227 O ALA A 18 -2.361 7.956 -2.160 1.00 0.00 O ATOM 228 CB ALA A 18 -5.017 8.511 -1.746 1.00 0.00 C ATOM 0 H ALA A 18 -5.883 5.494 -2.097 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.012 7.102 -3.345 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.556 9.305 -2.333 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.101 8.620 -1.775 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.673 8.577 -0.714 1.00 0.00 H new ATOM 234 N GLY A 19 -2.659 5.801 -2.712 1.00 0.00 N ATOM 235 CA GLY A 19 -1.239 5.534 -2.808 1.00 0.00 C ATOM 236 C GLY A 19 -0.655 5.008 -1.512 1.00 0.00 C ATOM 237 O GLY A 19 0.007 3.966 -1.503 1.00 0.00 O ATOM 0 H GLY A 19 -3.258 4.999 -2.907 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.063 4.809 -3.602 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.719 6.449 -3.091 1.00 0.00 H new ATOM 241 N GLY A 20 -0.896 5.714 -0.417 1.00 0.00 N ATOM 242 CA GLY A 20 -0.378 5.284 0.864 1.00 0.00 C ATOM 243 C GLY A 20 -0.604 6.312 1.949 1.00 0.00 C ATOM 244 O GLY A 20 -0.576 7.514 1.686 1.00 0.00 O ATOM 0 H GLY A 20 -1.441 6.576 -0.393 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.855 4.346 1.150 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.690 5.084 0.773 1.00 0.00 H new ATOM 248 N ALA A 21 -0.821 5.838 3.170 1.00 0.00 N ATOM 249 CA ALA A 21 -1.048 6.713 4.315 1.00 0.00 C ATOM 250 C ALA A 21 0.254 7.373 4.769 1.00 0.00 C ATOM 251 O ALA A 21 0.789 7.047 5.829 1.00 0.00 O ATOM 252 CB ALA A 21 -1.680 5.933 5.460 1.00 0.00 C ATOM 0 H ALA A 21 -0.845 4.843 3.394 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.735 7.502 4.009 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.843 6.599 6.307 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.634 5.519 5.135 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.015 5.122 5.759 1.00 0.00 H new ATOM 258 N ALA A 22 0.755 8.292 3.943 1.00 0.00 N ATOM 259 CA ALA A 22 1.996 9.017 4.216 1.00 0.00 C ATOM 260 C ALA A 22 3.191 8.069 4.302 1.00 0.00 C ATOM 261 O ALA A 22 4.077 8.239 5.138 1.00 0.00 O ATOM 262 CB ALA A 22 1.869 9.851 5.486 1.00 0.00 C ATOM 0 H ALA A 22 0.310 8.555 3.064 1.00 0.00 H new ATOM 0 HA ALA A 22 2.174 9.694 3.380 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.804 10.381 5.668 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.060 10.572 5.368 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.652 9.197 6.331 1.00 0.00 H new ATOM 268 N GLY A 23 3.209 7.077 3.421 1.00 0.00 N ATOM 269 CA GLY A 23 4.297 6.119 3.403 1.00 0.00 C ATOM 270 C GLY A 23 4.300 5.229 4.630 1.00 0.00 C ATOM 271 O GLY A 23 3.308 4.554 4.918 1.00 0.00 O ATOM 0 H GLY A 23 2.488 6.919 2.717 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.219 5.501 2.509 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.246 6.651 3.341 1.00 0.00 H new TER 275 GLY A 23