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+ 175:sc=-0.000585 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 90:sc= 1.19 USER MOD Single : A 5 ASN : amide:sc= -1.55! K(o=-1.6!,f=-0.041) USER MOD Single : A 9 HIS : no HD1:sc= -0.5 K(o=-0.5,f=-1.8) USER MOD Single : A 12 HIS : no HD1:sc= -2.42 K(o=-2.4,f=-3.3!) USER MOD Single : A 13 SER OG : rot 99:sc= 1.28 USER MOD Single : A 14 ASN : amide:sc= -0.103 K(o=-0.1,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.711 5.264 5.496 1.00 0.00 N ATOM 2 CA GLY A 1 5.654 4.407 6.667 1.00 0.00 C ATOM 3 C GLY A 1 5.567 2.936 6.307 1.00 0.00 C ATOM 4 O GLY A 1 6.350 2.440 5.498 1.00 0.00 O ATOM 0 H1 GLY A 1 5.684 6.260 5.793 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.592 5.082 4.975 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.539 4.576 7.280 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.790 4.681 7.272 1.00 0.00 H new ATOM 8 N CYS A 2 4.607 2.248 6.907 1.00 0.00 N ATOM 9 CA CYS A 2 4.392 0.825 6.662 1.00 0.00 C ATOM 10 C CYS A 2 3.902 0.597 5.235 1.00 0.00 C ATOM 11 O CYS A 2 4.199 -0.423 4.620 1.00 0.00 O ATOM 12 CB CYS A 2 3.367 0.285 7.664 1.00 0.00 C ATOM 13 SG CYS A 2 3.454 -1.512 7.952 1.00 0.00 S ATOM 0 H CYS A 2 3.955 2.657 7.576 1.00 0.00 H new ATOM 0 HA CYS A 2 5.336 0.295 6.789 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.505 0.798 8.616 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.367 0.534 7.309 1.00 0.00 H new ATOM 18 N CYS A 3 3.150 1.563 4.719 1.00 0.00 N ATOM 19 CA CYS A 3 2.603 1.491 3.366 1.00 0.00 C ATOM 20 C CYS A 3 3.701 1.343 2.315 1.00 0.00 C ATOM 21 O CYS A 3 3.458 0.806 1.232 1.00 0.00 O ATOM 22 CB CYS A 3 1.758 2.730 3.079 1.00 0.00 C ATOM 23 SG CYS A 3 0.377 2.958 4.246 1.00 0.00 S ATOM 0 H CYS A 3 2.902 2.415 5.223 1.00 0.00 H new ATOM 0 HA CYS A 3 1.975 0.602 3.308 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.398 3.611 3.110 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.360 2.661 2.067 1.00 0.00 H new ATOM 28 N SER A 4 4.903 1.807 2.644 1.00 0.00 N ATOM 29 CA SER A 4 6.044 1.713 1.738 1.00 0.00 C ATOM 30 C SER A 4 6.394 0.249 1.483 1.00 0.00 C ATOM 31 O SER A 4 6.982 -0.102 0.463 1.00 0.00 O ATOM 32 CB SER A 4 7.254 2.429 2.336 1.00 0.00 C ATOM 33 OG SER A 4 6.858 3.576 3.067 1.00 0.00 O ATOM 0 H SER A 4 5.113 2.254 3.536 1.00 0.00 H new ATOM 0 HA SER A 4 5.776 2.189 0.794 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.797 1.747 2.990 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.939 2.720 1.539 1.00 0.00 H new ATOM 0 HG SER A 4 6.698 3.329 4.002 1.00 0.00 H new ATOM 39 N ASN A 5 6.016 -0.601 2.426 1.00 0.00 N ATOM 40 CA ASN A 5 6.270 -2.028 2.321 1.00 0.00 C ATOM 41 C ASN A 5 5.113 -2.706 1.600 1.00 0.00 C ATOM 42 O ASN A 5 3.958 -2.554 1.990 1.00 0.00 O ATOM 43 CB ASN A 5 6.469 -2.641 3.711 1.00 0.00 C ATOM 44 CG ASN A 5 7.837 -2.343 4.304 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.156 -2.795 5.400 1.00 0.00 O ATOM 46 ND2 ASN A 5 8.655 -1.581 3.589 1.00 0.00 N ATOM 0 H ASN A 5 5.529 -0.323 3.278 1.00 0.00 H new ATOM 0 HA ASN A 5 7.183 -2.183 1.747 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.698 -2.262 4.382 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.334 -3.721 3.648 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.583 -1.353 3.946 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.356 -1.223 2.682 1.00 0.00 H new ATOM 53 N PRO A 6 5.412 -3.450 0.523 1.00 0.00 N ATOM 54 CA PRO A 6 4.397 -4.142 -0.287 1.00 0.00 C ATOM 55 C PRO A 6 3.467 -5.033 0.535 1.00 0.00 C ATOM 56 O PRO A 6 2.256 -5.034 0.322 1.00 0.00 O ATOM 57 CB PRO A 6 5.229 -4.990 -1.251 1.00 0.00 C ATOM 58 CG PRO A 6 6.526 -4.270 -1.362 1.00 0.00 C ATOM 59 CD PRO A 6 6.771 -3.651 -0.014 1.00 0.00 C ATOM 0 HA PRO A 6 3.731 -3.431 -0.776 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.369 -6.001 -0.870 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.741 -5.080 -2.222 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.331 -4.955 -1.629 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.484 -3.508 -2.140 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.363 -4.305 0.626 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.313 -2.709 -0.097 1.00 0.00 H new ATOM 67 N VAL A 7 4.038 -5.787 1.468 1.00 0.00 N ATOM 68 CA VAL A 7 3.253 -6.683 2.311 1.00 0.00 C ATOM 69 C VAL A 7 2.258 -5.893 3.152 1.00 0.00 C ATOM 70 O VAL A 7 1.071 -6.211 3.193 1.00 0.00 O ATOM 71 CB VAL A 7 4.158 -7.518 3.245 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.330 -8.503 4.060 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.227 -8.247 2.445 1.00 0.00 C ATOM 0 H VAL A 7 5.040 -5.796 1.660 1.00 0.00 H new ATOM 0 HA VAL A 7 2.715 -7.361 1.649 1.00 0.00 H new ATOM 0 HB VAL A 7 4.654 -6.837 3.937 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.987 -9.080 4.710 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.608 -7.957 4.667 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.801 -9.178 3.387 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.854 -8.829 3.121 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.752 -8.914 1.726 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.843 -7.521 1.914 1.00 0.00 H new ATOM 83 N CYS A 8 2.754 -4.855 3.808 1.00 0.00 N ATOM 84 CA CYS A 8 1.914 -4.010 4.645 1.00 0.00 C ATOM 85 C CYS A 8 0.887 -3.279 3.797 1.00 0.00 C ATOM 86 O CYS A 8 -0.270 -3.151 4.182 1.00 0.00 O ATOM 87 CB CYS A 8 2.758 -2.996 5.404 1.00 0.00 C ATOM 88 SG CYS A 8 1.924 -2.263 6.850 1.00 0.00 S ATOM 0 H CYS A 8 3.735 -4.577 3.777 1.00 0.00 H new ATOM 0 HA CYS A 8 1.400 -4.650 5.361 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.677 -3.480 5.735 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.047 -2.197 4.721 1.00 0.00 H new ATOM 93 N HIS A 9 1.324 -2.799 2.639 1.00 0.00 N ATOM 94 CA HIS A 9 0.443 -2.078 1.727 1.00 0.00 C ATOM 95 C HIS A 9 -0.710 -2.967 1.294 1.00 0.00 C ATOM 96 O HIS A 9 -1.850 -2.526 1.242 1.00 0.00 O ATOM 97 CB HIS A 9 1.201 -1.609 0.485 1.00 0.00 C ATOM 98 CG HIS A 9 0.455 -0.582 -0.322 1.00 0.00 C ATOM 99 ND1 HIS A 9 -0.822 -0.782 -0.811 1.00 0.00 N ATOM 100 CD2 HIS A 9 0.815 0.661 -0.725 1.00 0.00 C ATOM 101 CE1 HIS A 9 -1.212 0.287 -1.477 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.239 1.179 -1.441 1.00 0.00 N ATOM 0 H HIS A 9 2.284 -2.896 2.309 1.00 0.00 H new ATOM 0 HA HIS A 9 0.059 -1.208 2.259 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.161 -1.192 0.791 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.415 -2.471 -0.147 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.755 1.153 -0.522 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.165 0.412 -1.969 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.265 2.102 -1.874 1.00 0.00 H new ATOM 111 N LEU A 10 -0.394 -4.212 0.972 1.00 0.00 N ATOM 112 CA LEU A 10 -1.399 -5.173 0.531 1.00 0.00 C ATOM 113 C LEU A 10 -2.405 -5.443 1.647 1.00 0.00 C ATOM 114 O LEU A 10 -3.617 -5.410 1.429 1.00 0.00 O ATOM 115 CB LEU A 10 -0.728 -6.480 0.095 1.00 0.00 C ATOM 116 CG LEU A 10 -1.674 -7.552 -0.450 1.00 0.00 C ATOM 117 CD1 LEU A 10 -2.363 -7.068 -1.718 1.00 0.00 C ATOM 118 CD2 LEU A 10 -0.916 -8.844 -0.713 1.00 0.00 C ATOM 0 H LEU A 10 0.555 -4.584 1.007 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.931 -4.751 -0.321 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.014 -6.251 -0.670 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.189 -6.894 0.947 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.440 -7.747 0.300 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.031 -7.846 -2.089 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.939 -6.169 -1.499 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.613 -6.842 -2.476 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.603 -9.596 -1.100 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.128 -8.661 -1.444 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.473 -9.201 0.216 1.00 0.00 H new ATOM 130 N GLU A 11 -1.891 -5.701 2.841 1.00 0.00 N ATOM 131 CA GLU A 11 -2.732 -5.973 4.000 1.00 0.00 C ATOM 132 C GLU A 11 -3.537 -4.732 4.390 1.00 0.00 C ATOM 133 O GLU A 11 -4.739 -4.802 4.641 1.00 0.00 O ATOM 134 CB GLU A 11 -1.853 -6.417 5.176 1.00 0.00 C ATOM 135 CG GLU A 11 -2.629 -6.779 6.435 1.00 0.00 C ATOM 136 CD GLU A 11 -1.736 -6.866 7.658 1.00 0.00 C ATOM 137 OE1 GLU A 11 -0.775 -7.656 7.637 1.00 0.00 O ATOM 138 OE2 GLU A 11 -1.983 -6.120 8.633 1.00 0.00 O ATOM 0 H GLU A 11 -0.890 -5.728 3.034 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.432 -6.768 3.746 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.261 -7.279 4.867 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.152 -5.617 5.413 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.405 -6.034 6.607 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.132 -7.735 6.287 1.00 0.00 H new ATOM 145 N HIS A 12 -2.858 -3.596 4.445 1.00 0.00 N ATOM 146 CA HIS A 12 -3.493 -2.336 4.819 1.00 0.00 C ATOM 147 C HIS A 12 -3.880 -1.532 3.581 1.00 0.00 C ATOM 148 O HIS A 12 -3.710 -0.316 3.555 1.00 0.00 O ATOM 149 CB HIS A 12 -2.567 -1.479 5.712 1.00 0.00 C ATOM 150 CG HIS A 12 -2.005 -2.187 6.917 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.641 -1.537 8.079 1.00 0.00 N ATOM 152 CD2 HIS A 12 -1.727 -3.491 7.126 1.00 0.00 C ATOM 153 CE1 HIS A 12 -1.168 -2.421 8.944 1.00 0.00 C ATOM 154 NE2 HIS A 12 -1.213 -3.614 8.388 1.00 0.00 N ATOM 0 H HIS A 12 -1.863 -3.518 4.235 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.391 -2.587 5.383 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.738 -1.115 5.105 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.123 -0.604 6.050 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.883 -4.295 6.422 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.806 -2.201 9.938 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.914 -4.485 8.826 1.00 0.00 H new ATOM 163 N SER A 13 -4.391 -2.210 2.558 1.00 0.00 N ATOM 164 CA SER A 13 -4.787 -1.542 1.319 1.00 0.00 C ATOM 165 C SER A 13 -5.862 -0.489 1.567 1.00 0.00 C ATOM 166 O SER A 13 -5.846 0.578 0.960 1.00 0.00 O ATOM 167 CB SER A 13 -5.283 -2.561 0.290 1.00 0.00 C ATOM 168 OG SER A 13 -4.220 -3.371 -0.178 1.00 0.00 O ATOM 0 H SER A 13 -4.541 -3.219 2.560 1.00 0.00 H new ATOM 0 HA SER A 13 -3.904 -1.039 0.926 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.053 -3.189 0.738 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.744 -2.040 -0.549 1.00 0.00 H new ATOM 0 HG SER A 13 -4.228 -4.228 0.297 1.00 0.00 H new ATOM 174 N ASN A 14 -6.791 -0.798 2.460 1.00 0.00 N ATOM 175 CA ASN A 14 -7.879 0.118 2.788 1.00 0.00 C ATOM 176 C ASN A 14 -7.358 1.381 3.471 1.00 0.00 C ATOM 177 O ASN A 14 -7.811 2.485 3.181 1.00 0.00 O ATOM 178 CB ASN A 14 -8.906 -0.598 3.678 1.00 0.00 C ATOM 179 CG ASN A 14 -10.031 0.309 4.152 1.00 0.00 C ATOM 180 OD1 ASN A 14 -9.847 1.139 5.038 1.00 0.00 O ATOM 181 ND2 ASN A 14 -11.208 0.150 3.565 1.00 0.00 N ATOM 0 H ASN A 14 -6.815 -1.679 2.973 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.362 0.427 1.861 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.333 -1.436 3.126 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.395 -1.015 4.546 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -12.000 0.728 3.846 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -11.322 -0.550 2.832 1.00 0.00 H new ATOM 188 N LEU A 15 -6.414 1.203 4.382 1.00 0.00 N ATOM 189 CA LEU A 15 -5.838 2.321 5.126 1.00 0.00 C ATOM 190 C LEU A 15 -4.850 3.124 4.286 1.00 0.00 C ATOM 191 O LEU A 15 -4.884 4.352 4.275 1.00 0.00 O ATOM 192 CB LEU A 15 -5.141 1.805 6.388 1.00 0.00 C ATOM 193 CG LEU A 15 -6.040 1.045 7.365 1.00 0.00 C ATOM 194 CD1 LEU A 15 -5.225 0.526 8.540 1.00 0.00 C ATOM 195 CD2 LEU A 15 -7.173 1.936 7.853 1.00 0.00 C ATOM 0 H LEU A 15 -6.027 0.292 4.627 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.657 2.986 5.398 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.322 1.151 6.089 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.698 2.652 6.911 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.475 0.193 6.843 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.878 -0.012 9.226 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.448 -0.146 8.175 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.763 1.365 9.061 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.802 1.378 8.547 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.758 2.807 8.360 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.772 2.262 7.002 1.00 0.00 H new ATOM 207 N CYS A 16 -3.957 2.423 3.610 1.00 0.00 N ATOM 208 CA CYS A 16 -2.936 3.063 2.788 1.00 0.00 C ATOM 209 C CYS A 16 -3.523 3.682 1.526 1.00 0.00 C ATOM 210 O CYS A 16 -3.077 4.741 1.080 1.00 0.00 O ATOM 211 CB CYS A 16 -1.853 2.056 2.406 1.00 0.00 C ATOM 212 SG CYS A 16 -0.882 1.427 3.815 1.00 0.00 S ATOM 0 H CYS A 16 -3.916 1.404 3.612 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.500 3.864 3.385 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.320 1.213 1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.175 2.523 1.692 1.00 0.00 H new ATOM 217 N GLY A 17 -4.506 3.009 0.939 1.00 0.00 N ATOM 218 CA GLY A 17 -5.115 3.502 -0.277 1.00 0.00 C ATOM 219 C GLY A 17 -4.099 3.626 -1.395 1.00 0.00 C ATOM 220 O GLY A 17 -3.294 2.716 -1.616 1.00 0.00 O ATOM 0 H GLY A 17 -4.891 2.130 1.286 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.915 2.828 -0.584 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.571 4.474 -0.089 1.00 0.00 H new ATOM 224 N ALA A 18 -4.113 4.757 -2.082 1.00 0.00 N ATOM 225 CA ALA A 18 -3.171 5.000 -3.163 1.00 0.00 C ATOM 226 C ALA A 18 -1.948 5.758 -2.654 1.00 0.00 C ATOM 227 O ALA A 18 -1.150 6.268 -3.438 1.00 0.00 O ATOM 228 CB ALA A 18 -3.846 5.765 -4.292 1.00 0.00 C ATOM 0 H ALA A 18 -4.766 5.521 -1.910 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.836 4.038 -3.550 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.128 5.939 -5.094 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.684 5.183 -4.676 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.210 6.721 -3.917 1.00 0.00 H new ATOM 234 N GLY A 19 -1.807 5.823 -1.335 1.00 0.00 N ATOM 235 CA GLY A 19 -0.684 6.522 -0.741 1.00 0.00 C ATOM 236 C GLY A 19 -0.981 7.989 -0.496 1.00 0.00 C ATOM 237 O GLY A 19 -1.977 8.519 -0.992 1.00 0.00 O ATOM 0 H GLY A 19 -2.452 5.403 -0.666 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.420 6.045 0.203 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.183 6.434 -1.396 1.00 0.00 H new ATOM 241 N GLY A 20 -0.120 8.647 0.271 1.00 0.00 N ATOM 242 CA GLY A 20 -0.315 10.053 0.564 1.00 0.00 C ATOM 243 C GLY A 20 0.983 10.745 0.925 1.00 0.00 C ATOM 244 O GLY A 20 2.045 10.374 0.429 1.00 0.00 O ATOM 0 H GLY A 20 0.709 8.231 0.695 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.759 10.545 -0.301 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -1.022 10.157 1.387 1.00 0.00 H new ATOM 248 N ALA A 21 0.905 11.747 1.794 1.00 0.00 N ATOM 249 CA ALA A 21 2.087 12.496 2.217 1.00 0.00 C ATOM 250 C ALA A 21 2.851 11.774 3.327 1.00 0.00 C ATOM 251 O ALA A 21 3.371 12.407 4.246 1.00 0.00 O ATOM 252 CB ALA A 21 1.688 13.893 2.670 1.00 0.00 C ATOM 0 H ALA A 21 0.034 12.061 2.221 1.00 0.00 H new ATOM 0 HA ALA A 21 2.754 12.574 1.359 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.576 14.442 2.983 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.208 14.420 1.845 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.994 13.820 3.507 1.00 0.00 H new ATOM 258 N ALA A 22 2.921 10.453 3.224 1.00 0.00 N ATOM 259 CA ALA A 22 3.623 9.629 4.200 1.00 0.00 C ATOM 260 C ALA A 22 3.641 8.179 3.745 1.00 0.00 C ATOM 261 O ALA A 22 2.612 7.635 3.343 1.00 0.00 O ATOM 262 CB ALA A 22 2.971 9.734 5.574 1.00 0.00 C ATOM 0 H ALA A 22 2.494 9.924 2.464 1.00 0.00 H new ATOM 0 HA ALA A 22 4.647 9.994 4.277 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.514 9.110 6.283 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.996 10.771 5.910 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.936 9.397 5.512 1.00 0.00 H new ATOM 268 N GLY A 23 4.810 7.558 3.807 1.00 0.00 N ATOM 269 CA GLY A 23 4.930 6.174 3.400 1.00 0.00 C ATOM 270 C GLY A 23 4.758 5.226 4.568 1.00 0.00 C ATOM 271 O GLY A 23 3.783 4.479 4.636 1.00 0.00 O ATOM 0 H GLY A 23 5.676 7.988 4.132 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.181 5.953 2.639 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.906 6.013 2.942 1.00 0.00 H new TER 275 GLY A 23