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 H2 : A 1 GLY N : A 23 GLY C :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= -0.0534 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 170:sc= -0.0522 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 9 HIS : no HD1:sc= -0.608 K(o=-0.61,f=-2.2) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.211 F(o=-1.3,f=-0.21) USER MOD Single : A 13 SER OG : rot 103:sc= 1.29 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.744 5.045 5.026 1.00 0.00 N ATOM 2 CA GLY A 1 5.838 4.295 6.258 1.00 0.00 C ATOM 3 C GLY A 1 5.664 2.808 6.035 1.00 0.00 C ATOM 4 O GLY A 1 6.348 2.214 5.204 1.00 0.00 O ATOM 0 H3 GLY A 1 5.869 6.058 5.226 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.807 4.481 6.722 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.078 4.648 6.955 1.00 0.00 H new ATOM 8 N CYS A 2 4.751 2.203 6.780 1.00 0.00 N ATOM 9 CA CYS A 2 4.494 0.771 6.668 1.00 0.00 C ATOM 10 C CYS A 2 3.984 0.410 5.275 1.00 0.00 C ATOM 11 O CYS A 2 4.439 -0.563 4.679 1.00 0.00 O ATOM 12 CB CYS A 2 3.479 0.332 7.730 1.00 0.00 C ATOM 13 SG CYS A 2 3.424 -1.466 8.036 1.00 0.00 S ATOM 0 H CYS A 2 4.173 2.681 7.471 1.00 0.00 H new ATOM 0 HA CYS A 2 5.434 0.245 6.832 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.711 0.839 8.666 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.487 0.665 7.425 1.00 0.00 H new ATOM 18 N CYS A 3 3.041 1.195 4.757 1.00 0.00 N ATOM 19 CA CYS A 3 2.475 0.935 3.434 1.00 0.00 C ATOM 20 C CYS A 3 3.503 1.058 2.314 1.00 0.00 C ATOM 21 O CYS A 3 3.243 0.639 1.187 1.00 0.00 O ATOM 22 CB CYS A 3 1.264 1.826 3.165 1.00 0.00 C ATOM 23 SG CYS A 3 -0.301 1.065 3.701 1.00 0.00 S ATOM 0 H CYS A 3 2.654 2.012 5.230 1.00 0.00 H new ATOM 0 HA CYS A 3 2.144 -0.104 3.441 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.396 2.777 3.681 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.210 2.046 2.099 1.00 0.00 H new ATOM 28 N SER A 4 4.682 1.585 2.625 1.00 0.00 N ATOM 29 CA SER A 4 5.740 1.686 1.633 1.00 0.00 C ATOM 30 C SER A 4 6.248 0.280 1.325 1.00 0.00 C ATOM 31 O SER A 4 6.775 0.007 0.249 1.00 0.00 O ATOM 32 CB SER A 4 6.873 2.577 2.141 1.00 0.00 C ATOM 33 OG SER A 4 6.388 3.868 2.480 1.00 0.00 O ATOM 0 H SER A 4 4.926 1.945 3.548 1.00 0.00 H new ATOM 0 HA SER A 4 5.352 2.143 0.722 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.339 2.118 3.013 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.645 2.663 1.376 1.00 0.00 H new ATOM 0 HG SER A 4 7.088 4.367 2.950 1.00 0.00 H new ATOM 39 N ASN A 5 6.034 -0.615 2.286 1.00 0.00 N ATOM 40 CA ASN A 5 6.412 -2.010 2.152 1.00 0.00 C ATOM 41 C ASN A 5 5.269 -2.782 1.507 1.00 0.00 C ATOM 42 O ASN A 5 4.120 -2.666 1.933 1.00 0.00 O ATOM 43 CB ASN A 5 6.745 -2.609 3.523 1.00 0.00 C ATOM 44 CG ASN A 5 8.209 -2.455 3.882 1.00 0.00 C ATOM 45 OD1 ASN A 5 9.084 -2.985 3.202 1.00 0.00 O ATOM 46 ND2 ASN A 5 8.486 -1.732 4.957 1.00 0.00 N ATOM 0 H ASN A 5 5.593 -0.389 3.178 1.00 0.00 H new ATOM 0 HA ASN A 5 7.299 -2.081 1.523 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.134 -2.126 4.285 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.482 -3.667 3.528 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.455 -1.599 5.246 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.730 -1.308 5.495 1.00 0.00 H new ATOM 53 N PRO A 6 5.566 -3.559 0.454 1.00 0.00 N ATOM 54 CA PRO A 6 4.563 -4.338 -0.289 1.00 0.00 C ATOM 55 C PRO A 6 3.654 -5.192 0.598 1.00 0.00 C ATOM 56 O PRO A 6 2.446 -5.263 0.368 1.00 0.00 O ATOM 57 CB PRO A 6 5.413 -5.233 -1.190 1.00 0.00 C ATOM 58 CG PRO A 6 6.671 -4.466 -1.402 1.00 0.00 C ATOM 59 CD PRO A 6 6.917 -3.716 -0.122 1.00 0.00 C ATOM 0 HA PRO A 6 3.874 -3.681 -0.819 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.610 -6.196 -0.719 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.909 -5.437 -2.135 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.502 -5.134 -1.629 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.573 -3.781 -2.244 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.576 -4.270 0.547 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.389 -2.751 -0.307 1.00 0.00 H new ATOM 67 N VAL A 7 4.237 -5.839 1.602 1.00 0.00 N ATOM 68 CA VAL A 7 3.476 -6.694 2.507 1.00 0.00 C ATOM 69 C VAL A 7 2.444 -5.889 3.289 1.00 0.00 C ATOM 70 O VAL A 7 1.269 -6.248 3.344 1.00 0.00 O ATOM 71 CB VAL A 7 4.405 -7.426 3.499 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.606 -8.342 4.416 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.473 -8.211 2.753 1.00 0.00 C ATOM 0 H VAL A 7 5.234 -5.788 1.810 1.00 0.00 H new ATOM 0 HA VAL A 7 2.962 -7.431 1.890 1.00 0.00 H new ATOM 0 HB VAL A 7 4.899 -6.677 4.117 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.283 -8.847 5.106 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.885 -7.752 4.982 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.078 -9.084 3.818 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.118 -8.720 3.470 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.997 -8.948 2.106 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.070 -7.529 2.148 1.00 0.00 H new ATOM 83 N CYS A 8 2.892 -4.797 3.885 1.00 0.00 N ATOM 84 CA CYS A 8 2.009 -3.940 4.665 1.00 0.00 C ATOM 85 C CYS A 8 1.013 -3.238 3.758 1.00 0.00 C ATOM 86 O CYS A 8 -0.145 -3.052 4.120 1.00 0.00 O ATOM 87 CB CYS A 8 2.815 -2.903 5.431 1.00 0.00 C ATOM 88 SG CYS A 8 1.932 -2.145 6.836 1.00 0.00 S ATOM 0 H CYS A 8 3.861 -4.481 3.845 1.00 0.00 H new ATOM 0 HA CYS A 8 1.467 -4.567 5.374 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.727 -3.371 5.801 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.119 -2.115 4.741 1.00 0.00 H new ATOM 93 N HIS A 9 1.485 -2.844 2.583 1.00 0.00 N ATOM 94 CA HIS A 9 0.657 -2.149 1.602 1.00 0.00 C ATOM 95 C HIS A 9 -0.562 -2.983 1.240 1.00 0.00 C ATOM 96 O HIS A 9 -1.670 -2.465 1.168 1.00 0.00 O ATOM 97 CB HIS A 9 1.453 -1.862 0.329 1.00 0.00 C ATOM 98 CG HIS A 9 0.791 -0.879 -0.596 1.00 0.00 C ATOM 99 ND1 HIS A 9 -0.512 -1.009 -1.039 1.00 0.00 N ATOM 100 CD2 HIS A 9 1.266 0.251 -1.170 1.00 0.00 C ATOM 101 CE1 HIS A 9 -0.804 -0.007 -1.845 1.00 0.00 C ATOM 102 NE2 HIS A 9 0.256 0.773 -1.941 1.00 0.00 N ATOM 0 H HIS A 9 2.448 -2.995 2.282 1.00 0.00 H new ATOM 0 HA HIS A 9 0.335 -1.209 2.050 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.436 -1.480 0.605 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.613 -2.798 -0.206 1.00 0.00 H new ATOM 0 HD2 HIS A 9 2.255 0.665 -1.045 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.750 0.149 -2.342 1.00 0.00 H new ATOM 0 HE2 HIS A 9 0.316 1.626 -2.498 1.00 0.00 H new ATOM 111 N LEU A 10 -0.336 -4.265 0.993 1.00 0.00 N ATOM 112 CA LEU A 10 -1.410 -5.176 0.619 1.00 0.00 C ATOM 113 C LEU A 10 -2.451 -5.271 1.731 1.00 0.00 C ATOM 114 O LEU A 10 -3.651 -5.153 1.486 1.00 0.00 O ATOM 115 CB LEU A 10 -0.843 -6.565 0.309 1.00 0.00 C ATOM 116 CG LEU A 10 -1.865 -7.601 -0.164 1.00 0.00 C ATOM 117 CD1 LEU A 10 -2.490 -7.175 -1.484 1.00 0.00 C ATOM 118 CD2 LEU A 10 -1.213 -8.968 -0.297 1.00 0.00 C ATOM 0 H LEU A 10 0.585 -4.700 1.045 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.895 -4.784 -0.275 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.074 -6.462 -0.457 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.352 -6.946 1.204 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.657 -7.668 0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.214 -7.925 -1.803 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.993 -6.217 -1.356 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.711 -7.077 -2.241 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.954 -9.693 -0.634 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.401 -8.915 -1.022 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.816 -9.278 0.670 1.00 0.00 H new ATOM 130 N GLU A 11 -1.974 -5.479 2.948 1.00 0.00 N ATOM 131 CA GLU A 11 -2.844 -5.592 4.111 1.00 0.00 C ATOM 132 C GLU A 11 -3.554 -4.268 4.402 1.00 0.00 C ATOM 133 O GLU A 11 -4.759 -4.221 4.633 1.00 0.00 O ATOM 134 CB GLU A 11 -2.010 -6.025 5.323 1.00 0.00 C ATOM 135 CG GLU A 11 -2.799 -6.160 6.615 1.00 0.00 C ATOM 136 CD GLU A 11 -3.880 -7.216 6.534 1.00 0.00 C ATOM 137 OE1 GLU A 11 -3.549 -8.380 6.235 1.00 0.00 O ATOM 138 OE2 GLU A 11 -5.055 -6.877 6.778 1.00 0.00 O ATOM 0 H GLU A 11 -0.980 -5.574 3.158 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.610 -6.339 3.905 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.537 -6.981 5.100 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.210 -5.301 5.475 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.116 -6.407 7.428 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.253 -5.200 6.860 1.00 0.00 H new ATOM 145 N HIS A 12 -2.794 -3.186 4.399 1.00 0.00 N ATOM 146 CA HIS A 12 -3.348 -1.867 4.685 1.00 0.00 C ATOM 147 C HIS A 12 -3.773 -1.141 3.412 1.00 0.00 C ATOM 148 O HIS A 12 -3.654 0.081 3.328 1.00 0.00 O ATOM 149 CB HIS A 12 -2.338 -0.992 5.448 1.00 0.00 C ATOM 150 CG HIS A 12 -1.826 -1.576 6.735 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.698 -2.860 7.150 1.00 0.00 N flip ATOM 152 CD2 HIS A 12 -1.341 -0.798 7.767 1.00 0.00 C flip ATOM 153 CE1 HIS A 12 -1.150 -2.832 8.407 1.00 0.00 C flip ATOM 154 NE2 HIS A 12 -0.942 -1.578 8.756 1.00 0.00 N flip ATOM 0 H HIS A 12 -1.793 -3.191 4.202 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.229 -2.030 5.306 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.488 -0.793 4.795 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.805 -0.031 5.665 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.295 0.281 7.766 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.925 -3.697 9.013 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.541 -1.263 9.640 1.00 0.00 H new ATOM 163 N SER A 13 -4.273 -1.880 2.430 1.00 0.00 N ATOM 164 CA SER A 13 -4.709 -1.272 1.176 1.00 0.00 C ATOM 165 C SER A 13 -5.836 -0.273 1.418 1.00 0.00 C ATOM 166 O SER A 13 -5.807 0.845 0.911 1.00 0.00 O ATOM 167 CB SER A 13 -5.166 -2.342 0.184 1.00 0.00 C ATOM 168 OG SER A 13 -4.085 -3.164 -0.217 1.00 0.00 O ATOM 0 H SER A 13 -4.387 -2.893 2.475 1.00 0.00 H new ATOM 0 HA SER A 13 -3.857 -0.741 0.751 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.943 -2.956 0.639 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.608 -1.865 -0.691 1.00 0.00 H new ATOM 0 HG SER A 13 -4.133 -4.021 0.255 1.00 0.00 H new ATOM 174 N ASN A 14 -6.824 -0.683 2.201 1.00 0.00 N ATOM 175 CA ASN A 14 -7.960 0.179 2.509 1.00 0.00 C ATOM 176 C ASN A 14 -7.567 1.259 3.508 1.00 0.00 C ATOM 177 O ASN A 14 -7.979 2.410 3.391 1.00 0.00 O ATOM 178 CB ASN A 14 -9.124 -0.643 3.066 1.00 0.00 C ATOM 179 CG ASN A 14 -10.365 0.198 3.304 1.00 0.00 C ATOM 180 OD1 ASN A 14 -10.929 0.764 2.373 1.00 0.00 O ATOM 181 ND2 ASN A 14 -10.797 0.284 4.554 1.00 0.00 N ATOM 0 H ASN A 14 -6.863 -1.605 2.635 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.276 0.659 1.583 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.362 -1.448 2.371 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.820 -1.110 4.003 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -11.627 0.836 4.770 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.299 -0.202 5.300 1.00 0.00 H new ATOM 188 N LEU A 15 -6.776 0.865 4.497 1.00 0.00 N ATOM 189 CA LEU A 15 -6.328 1.779 5.545 1.00 0.00 C ATOM 190 C LEU A 15 -5.539 2.952 4.980 1.00 0.00 C ATOM 191 O LEU A 15 -5.777 4.101 5.340 1.00 0.00 O ATOM 192 CB LEU A 15 -5.478 1.026 6.572 1.00 0.00 C ATOM 193 CG LEU A 15 -6.192 -0.120 7.294 1.00 0.00 C ATOM 194 CD1 LEU A 15 -5.241 -0.819 8.253 1.00 0.00 C ATOM 195 CD2 LEU A 15 -7.415 0.396 8.038 1.00 0.00 C ATOM 0 H LEU A 15 -6.428 -0.088 4.598 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.218 2.181 6.030 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.599 0.625 6.068 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.122 1.738 7.317 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.523 -0.843 6.548 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.765 -1.631 8.758 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.395 -1.223 7.697 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.880 -0.105 8.993 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.909 -0.433 8.545 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.107 1.139 8.773 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.106 0.852 7.329 1.00 0.00 H new ATOM 207 N CYS A 16 -4.598 2.660 4.104 1.00 0.00 N ATOM 208 CA CYS A 16 -3.778 3.704 3.507 1.00 0.00 C ATOM 209 C CYS A 16 -4.496 4.372 2.340 1.00 0.00 C ATOM 210 O CYS A 16 -4.376 5.582 2.144 1.00 0.00 O ATOM 211 CB CYS A 16 -2.427 3.140 3.069 1.00 0.00 C ATOM 212 SG CYS A 16 -1.378 2.603 4.461 1.00 0.00 S ATOM 0 H CYS A 16 -4.380 1.715 3.789 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.601 4.468 4.264 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.594 2.294 2.403 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.895 3.898 2.494 1.00 0.00 H new ATOM 217 N GLY A 17 -5.247 3.587 1.575 1.00 0.00 N ATOM 218 CA GLY A 17 -5.975 4.128 0.440 1.00 0.00 C ATOM 219 C GLY A 17 -6.991 5.171 0.850 1.00 0.00 C ATOM 220 O GLY A 17 -7.141 6.201 0.196 1.00 0.00 O ATOM 0 H GLY A 17 -5.365 2.584 1.720 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.269 4.569 -0.264 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.482 3.317 -0.083 1.00 0.00 H new ATOM 224 N ALA A 18 -7.678 4.900 1.939 1.00 0.00 N ATOM 225 CA ALA A 18 -8.684 5.809 2.461 1.00 0.00 C ATOM 226 C ALA A 18 -8.264 6.350 3.822 1.00 0.00 C ATOM 227 O ALA A 18 -9.047 6.352 4.773 1.00 0.00 O ATOM 228 CB ALA A 18 -10.033 5.108 2.553 1.00 0.00 C ATOM 0 H ALA A 18 -7.558 4.048 2.487 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.779 6.651 1.776 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -10.777 5.801 2.946 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.337 4.773 1.561 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.952 4.248 3.218 1.00 0.00 H new ATOM 234 N GLY A 19 -7.020 6.807 3.914 1.00 0.00 N ATOM 235 CA GLY A 19 -6.525 7.336 5.169 1.00 0.00 C ATOM 236 C GLY A 19 -5.192 8.043 5.028 1.00 0.00 C ATOM 237 O GLY A 19 -4.985 9.110 5.605 1.00 0.00 O ATOM 0 H GLY A 19 -6.349 6.820 3.146 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.258 8.032 5.578 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.424 6.521 5.886 1.00 0.00 H new ATOM 241 N GLY A 20 -4.280 7.453 4.270 1.00 0.00 N ATOM 242 CA GLY A 20 -2.976 8.057 4.089 1.00 0.00 C ATOM 243 C GLY A 20 -1.853 7.122 4.471 1.00 0.00 C ATOM 244 O GLY A 20 -1.692 6.059 3.876 1.00 0.00 O ATOM 0 H GLY A 20 -4.418 6.570 3.778 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.858 8.356 3.048 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.911 8.964 4.691 1.00 0.00 H new ATOM 248 N ALA A 21 -1.081 7.535 5.469 1.00 0.00 N ATOM 249 CA ALA A 21 0.054 6.759 5.976 1.00 0.00 C ATOM 250 C ALA A 21 1.110 6.532 4.896 1.00 0.00 C ATOM 251 O ALA A 21 1.743 5.473 4.832 1.00 0.00 O ATOM 252 CB ALA A 21 -0.415 5.432 6.563 1.00 0.00 C ATOM 0 H ALA A 21 -1.222 8.421 5.954 1.00 0.00 H new ATOM 0 HA ALA A 21 0.519 7.341 6.771 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.445 4.874 6.933 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.105 5.621 7.385 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.920 4.851 5.791 1.00 0.00 H new ATOM 258 N ALA A 22 1.309 7.544 4.063 1.00 0.00 N ATOM 259 CA ALA A 22 2.300 7.477 3.001 1.00 0.00 C ATOM 260 C ALA A 22 3.694 7.675 3.578 1.00 0.00 C ATOM 261 O ALA A 22 3.896 8.532 4.437 1.00 0.00 O ATOM 262 CB ALA A 22 2.007 8.521 1.934 1.00 0.00 C ATOM 0 H ALA A 22 0.795 8.424 4.104 1.00 0.00 H new ATOM 0 HA ALA A 22 2.252 6.493 2.535 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.758 8.457 1.147 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.020 8.340 1.509 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.033 9.515 2.381 1.00 0.00 H new ATOM 268 N GLY A 23 4.647 6.877 3.117 1.00 0.00 N ATOM 269 CA GLY A 23 6.002 6.985 3.620 1.00 0.00 C ATOM 270 C GLY A 23 6.158 6.302 4.963 1.00 0.00 C ATOM 271 O GLY A 23 6.638 6.899 5.923 1.00 0.00 O ATOM 0 H GLY A 23 4.507 6.159 2.406 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.693 6.540 2.903 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.273 8.037 3.713 1.00 0.00 H new TER 275 GLY A 23