USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 145 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 Single : A 1 GLY N :NH3+ 142:sc= 0.0229 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.172 X(o=-0.17,f=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.346 0.755 -5.918 1.00 0.00 N ATOM 2 CA GLY A 1 -10.287 -0.330 -4.899 1.00 0.00 C ATOM 3 C GLY A 1 -9.666 0.132 -3.595 1.00 0.00 C ATOM 4 O GLY A 1 -8.810 1.016 -3.588 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.144 0.359 -6.858 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.295 1.180 -5.918 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.640 1.484 -5.690 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.294 -0.699 -4.707 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.711 -1.166 -5.296 1.00 0.00 H new ATOM 10 N ARG A 2 -10.098 -0.468 -2.491 1.00 0.00 N ATOM 11 CA ARG A 2 -9.578 -0.113 -1.175 1.00 0.00 C ATOM 12 C ARG A 2 -8.672 -1.214 -0.635 1.00 0.00 C ATOM 13 O ARG A 2 -9.071 -2.375 -0.550 1.00 0.00 O ATOM 14 CB ARG A 2 -10.731 0.141 -0.200 1.00 0.00 C ATOM 15 CG ARG A 2 -11.118 1.606 -0.085 1.00 0.00 C ATOM 16 CD ARG A 2 -11.596 2.164 -1.416 1.00 0.00 C ATOM 17 NE ARG A 2 -10.534 2.873 -2.126 1.00 0.00 N ATOM 18 CZ ARG A 2 -9.983 4.006 -1.695 1.00 0.00 C ATOM 19 NH1 ARG A 2 -10.390 4.560 -0.560 1.00 0.00 N ATOM 20 NH2 ARG A 2 -9.023 4.586 -2.401 1.00 0.00 N ATOM 0 H ARG A 2 -10.806 -1.202 -2.481 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.990 0.799 -1.276 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.601 -0.432 -0.522 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -10.451 -0.231 0.786 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -11.905 1.718 0.661 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.262 2.183 0.266 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -11.967 1.350 -2.038 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -12.433 2.841 -1.246 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.195 2.477 -3.003 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -11.129 4.118 -0.013 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.964 5.428 -0.235 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.706 4.164 -3.274 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.601 5.454 -2.071 1.00 0.00 H new ATOM 34 N MET A 3 -7.449 -0.842 -0.271 1.00 0.00 N ATOM 35 CA MET A 3 -6.484 -1.797 0.260 1.00 0.00 C ATOM 36 C MET A 3 -6.204 -2.906 -0.750 1.00 0.00 C ATOM 37 O MET A 3 -6.554 -4.066 -0.529 1.00 0.00 O ATOM 38 CB MET A 3 -7.000 -2.399 1.569 1.00 0.00 C ATOM 39 CG MET A 3 -7.399 -1.358 2.602 1.00 0.00 C ATOM 40 SD MET A 3 -9.042 -1.649 3.289 1.00 0.00 S ATOM 41 CE MET A 3 -8.639 -1.971 5.004 1.00 0.00 C ATOM 0 H MET A 3 -7.103 0.115 -0.334 1.00 0.00 H new ATOM 0 HA MET A 3 -5.552 -1.266 0.455 1.00 0.00 H new ATOM 0 HB2 MET A 3 -7.860 -3.033 1.353 1.00 0.00 H new ATOM 0 HB3 MET A 3 -6.228 -3.042 1.993 1.00 0.00 H new ATOM 0 HG2 MET A 3 -6.667 -1.356 3.410 1.00 0.00 H new ATOM 0 HG3 MET A 3 -7.371 -0.369 2.144 1.00 0.00 H new ATOM 0 HE1 MET A 3 -9.554 -2.170 5.562 1.00 0.00 H new ATOM 0 HE2 MET A 3 -7.981 -2.837 5.067 1.00 0.00 H new ATOM 0 HE3 MET A 3 -8.137 -1.102 5.429 1.00 0.00 H new ATOM 51 N LEU A 4 -5.570 -2.541 -1.860 1.00 0.00 N ATOM 52 CA LEU A 4 -5.241 -3.504 -2.906 1.00 0.00 C ATOM 53 C LEU A 4 -4.548 -2.838 -4.081 1.00 0.00 C ATOM 54 O LEU A 4 -3.494 -3.283 -4.535 1.00 0.00 O ATOM 55 CB LEU A 4 -6.498 -4.239 -3.385 1.00 0.00 C ATOM 56 CG LEU A 4 -6.322 -5.741 -3.617 1.00 0.00 C ATOM 57 CD1 LEU A 4 -5.231 -5.997 -4.645 1.00 0.00 C ATOM 58 CD2 LEU A 4 -6.000 -6.448 -2.309 1.00 0.00 C ATOM 0 H LEU A 4 -5.274 -1.585 -2.059 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.552 -4.229 -2.473 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.289 -4.091 -2.650 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.836 -3.781 -4.314 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.259 -6.142 -4.003 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.119 -7.070 -4.798 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.501 -5.523 -5.588 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.289 -5.582 -4.287 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.878 -7.515 -2.493 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.077 -6.043 -1.894 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.814 -6.292 -1.601 1.00 0.00 H new ATOM 70 N PRO A 5 -5.149 -1.774 -4.595 1.00 0.00 N ATOM 71 CA PRO A 5 -4.638 -1.021 -5.737 1.00 0.00 C ATOM 72 C PRO A 5 -3.531 -0.064 -5.317 1.00 0.00 C ATOM 73 O PRO A 5 -2.730 0.384 -6.137 1.00 0.00 O ATOM 74 CB PRO A 5 -5.896 -0.276 -6.226 1.00 0.00 C ATOM 75 CG PRO A 5 -7.013 -0.896 -5.441 1.00 0.00 C ATOM 76 CD PRO A 5 -6.403 -1.207 -4.132 1.00 0.00 C ATOM 0 HA PRO A 5 -4.181 -1.642 -6.508 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.823 0.795 -6.039 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.043 -0.403 -7.298 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.855 -0.211 -5.336 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.392 -1.795 -5.928 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.261 -0.321 -3.512 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -6.994 -1.913 -3.549 1.00 0.00 H new ATOM 84 N GLN A 6 -3.482 0.216 -4.019 1.00 0.00 N ATOM 85 CA GLN A 6 -2.464 1.084 -3.452 1.00 0.00 C ATOM 86 C GLN A 6 -1.530 0.275 -2.550 1.00 0.00 C ATOM 87 O GLN A 6 -0.489 0.768 -2.118 1.00 0.00 O ATOM 88 CB GLN A 6 -3.112 2.218 -2.654 1.00 0.00 C ATOM 89 CG GLN A 6 -2.124 3.273 -2.183 1.00 0.00 C ATOM 90 CD GLN A 6 -2.793 4.396 -1.416 1.00 0.00 C ATOM 91 OE1 GLN A 6 -2.585 5.574 -1.710 1.00 0.00 O ATOM 92 NE2 GLN A 6 -3.602 4.038 -0.427 1.00 0.00 N ATOM 0 H GLN A 6 -4.144 -0.152 -3.336 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.884 1.519 -4.266 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.874 2.695 -3.270 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.621 1.796 -1.787 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.371 2.804 -1.550 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.602 3.687 -3.045 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.746 3.050 -0.218 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.080 4.751 0.124 1.00 0.00 H new ATOM 101 N LEU A 7 -1.914 -0.976 -2.275 1.00 0.00 N ATOM 102 CA LEU A 7 -1.116 -1.856 -1.431 1.00 0.00 C ATOM 103 C LEU A 7 0.195 -2.219 -2.116 1.00 0.00 C ATOM 104 O LEU A 7 1.227 -2.391 -1.467 1.00 0.00 O ATOM 105 CB LEU A 7 -1.903 -3.126 -1.097 1.00 0.00 C ATOM 106 CG LEU A 7 -2.044 -3.424 0.397 1.00 0.00 C ATOM 107 CD1 LEU A 7 -2.678 -2.246 1.118 1.00 0.00 C ATOM 108 CD2 LEU A 7 -2.862 -4.688 0.612 1.00 0.00 C ATOM 0 H LEU A 7 -2.774 -1.397 -2.627 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.887 -1.327 -0.506 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.899 -3.043 -1.531 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.416 -3.974 -1.577 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.049 -3.584 0.813 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.770 -2.476 2.179 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.052 -1.362 0.991 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.667 -2.054 0.701 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.953 -4.885 1.680 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.855 -4.556 0.182 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.366 -5.529 0.128 1.00 0.00 H new ATOM 120 N VAL A 8 0.144 -2.317 -3.436 1.00 0.00 N ATOM 121 CA VAL A 8 1.321 -2.646 -4.229 1.00 0.00 C ATOM 122 C VAL A 8 2.313 -1.508 -4.173 1.00 0.00 C ATOM 123 O VAL A 8 3.414 -1.635 -3.625 1.00 0.00 O ATOM 124 CB VAL A 8 0.956 -2.932 -5.697 1.00 0.00 C ATOM 125 CG1 VAL A 8 2.162 -3.470 -6.452 1.00 0.00 C ATOM 126 CG2 VAL A 8 -0.211 -3.905 -5.777 1.00 0.00 C ATOM 0 H VAL A 8 -0.704 -2.173 -3.984 1.00 0.00 H new ATOM 0 HA VAL A 8 1.763 -3.548 -3.806 1.00 0.00 H new ATOM 0 HB VAL A 8 0.651 -1.996 -6.166 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.885 -3.666 -7.488 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.966 -2.735 -6.425 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.500 -4.395 -5.985 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.455 -4.095 -6.822 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.063 -4.842 -5.292 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.078 -3.476 -5.274 1.00 0.00 H new ATOM 136 N CYS A 9 1.902 -0.379 -4.714 1.00 0.00 N ATOM 137 CA CYS A 9 2.739 0.802 -4.697 1.00 0.00 C ATOM 138 C CYS A 9 3.050 1.170 -3.264 1.00 0.00 C ATOM 139 O CYS A 9 4.135 1.671 -2.971 1.00 0.00 O ATOM 140 CB CYS A 9 2.064 1.967 -5.424 1.00 0.00 C ATOM 141 SG CYS A 9 2.370 2.003 -7.206 1.00 0.00 S ATOM 0 H CYS A 9 0.997 -0.255 -5.169 1.00 0.00 H new ATOM 0 HA CYS A 9 3.669 0.586 -5.224 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.989 1.914 -5.252 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.411 2.904 -4.988 1.00 0.00 H new ATOM 0 HG CYS A 9 1.756 3.022 -7.731 1.00 0.00 H new ATOM 147 N ARG A 10 2.125 0.867 -2.352 1.00 0.00 N ATOM 148 CA ARG A 10 2.390 1.133 -0.954 1.00 0.00 C ATOM 149 C ARG A 10 3.076 -0.043 -0.304 1.00 0.00 C ATOM 150 O ARG A 10 3.337 -0.024 0.874 1.00 0.00 O ATOM 151 CB ARG A 10 1.213 1.561 -0.114 1.00 0.00 C ATOM 152 CG ARG A 10 1.725 2.188 1.176 1.00 0.00 C ATOM 153 CD ARG A 10 0.996 1.647 2.396 1.00 0.00 C ATOM 154 NE ARG A 10 1.517 0.349 2.816 1.00 0.00 N ATOM 155 CZ ARG A 10 1.256 -0.207 3.997 1.00 0.00 C ATOM 156 NH1 ARG A 10 0.480 0.417 4.874 1.00 0.00 N ATOM 157 NH2 ARG A 10 1.771 -1.390 4.301 1.00 0.00 N ATOM 0 H ARG A 10 1.216 0.451 -2.555 1.00 0.00 H new ATOM 0 HA ARG A 10 3.043 2.005 -0.982 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.600 2.276 -0.662 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.579 0.703 0.110 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.793 1.994 1.275 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.601 3.270 1.129 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.088 2.357 3.218 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.067 1.555 2.172 1.00 0.00 H new ATOM 0 HE ARG A 10 2.116 -0.161 2.167 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.080 1.327 4.645 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.283 -0.013 5.778 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.367 -1.874 3.630 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.571 -1.816 5.206 1.00 0.00 H new ATOM 171 N LEU A 11 3.383 -1.046 -1.097 1.00 0.00 N ATOM 172 CA LEU A 11 4.118 -2.194 -0.632 1.00 0.00 C ATOM 173 C LEU A 11 5.547 -1.711 -0.544 1.00 0.00 C ATOM 174 O LEU A 11 6.264 -1.938 0.439 1.00 0.00 O ATOM 175 CB LEU A 11 3.993 -3.380 -1.594 1.00 0.00 C ATOM 176 CG LEU A 11 3.937 -4.754 -0.923 1.00 0.00 C ATOM 177 CD1 LEU A 11 3.766 -5.849 -1.964 1.00 0.00 C ATOM 178 CD2 LEU A 11 5.191 -4.994 -0.096 1.00 0.00 C ATOM 0 H LEU A 11 3.128 -1.085 -2.084 1.00 0.00 H new ATOM 0 HA LEU A 11 3.740 -2.560 0.322 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.093 -3.248 -2.194 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.839 -3.362 -2.281 1.00 0.00 H new ATOM 0 HG LEU A 11 3.075 -4.777 -0.256 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.728 -6.819 -1.469 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.839 -5.686 -2.514 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.608 -5.828 -2.656 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.134 -5.976 0.374 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.067 -4.951 -0.743 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.271 -4.227 0.674 1.00 0.00 H new ATOM 190 N VAL A 12 5.921 -0.923 -1.550 1.00 0.00 N ATOM 191 CA VAL A 12 7.224 -0.297 -1.537 1.00 0.00 C ATOM 192 C VAL A 12 7.216 0.713 -0.416 1.00 0.00 C ATOM 193 O VAL A 12 8.137 0.790 0.407 1.00 0.00 O ATOM 194 CB VAL A 12 7.570 0.389 -2.874 1.00 0.00 C ATOM 195 CG1 VAL A 12 8.984 0.946 -2.840 1.00 0.00 C ATOM 196 CG2 VAL A 12 7.398 -0.581 -4.032 1.00 0.00 C ATOM 0 H VAL A 12 5.347 -0.711 -2.366 1.00 0.00 H new ATOM 0 HA VAL A 12 7.988 -1.060 -1.388 1.00 0.00 H new ATOM 0 HB VAL A 12 6.882 1.221 -3.022 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.209 1.426 -3.792 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.068 1.678 -2.036 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.691 0.134 -2.667 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.647 -0.079 -4.967 1.00 0.00 H new ATOM 0 HG22 VAL A 12 8.060 -1.436 -3.892 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.364 -0.925 -4.068 1.00 0.00 H new ATOM 206 N LEU A 13 6.111 1.426 -0.327 1.00 0.00 N ATOM 207 CA LEU A 13 5.938 2.355 0.753 1.00 0.00 C ATOM 208 C LEU A 13 5.440 1.602 1.970 1.00 0.00 C ATOM 209 O LEU A 13 5.234 2.185 3.032 1.00 0.00 O ATOM 210 CB LEU A 13 5.032 3.530 0.409 1.00 0.00 C ATOM 211 CG LEU A 13 4.963 3.908 -1.074 1.00 0.00 C ATOM 212 CD1 LEU A 13 3.553 4.332 -1.454 1.00 0.00 C ATOM 213 CD2 LEU A 13 5.955 5.020 -1.384 1.00 0.00 C ATOM 0 H LEU A 13 5.333 1.376 -0.984 1.00 0.00 H new ATOM 0 HA LEU A 13 6.908 2.805 0.965 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.024 3.300 0.753 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.369 4.401 0.971 1.00 0.00 H new ATOM 0 HG LEU A 13 5.228 3.031 -1.665 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.525 4.596 -2.511 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.863 3.509 -1.267 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.259 5.195 -0.856 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.894 5.278 -2.441 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.718 5.897 -0.783 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.965 4.682 -1.150 1.00 0.00 H new ATOM 225 N ARG A 14 5.282 0.279 1.831 1.00 0.00 N ATOM 226 CA ARG A 14 4.861 -0.518 2.952 1.00 0.00 C ATOM 227 C ARG A 14 5.993 -0.408 3.951 1.00 0.00 C ATOM 228 O ARG A 14 5.806 -0.241 5.157 1.00 0.00 O ATOM 229 CB ARG A 14 4.610 -1.985 2.584 1.00 0.00 C ATOM 230 CG ARG A 14 4.613 -2.929 3.778 1.00 0.00 C ATOM 231 CD ARG A 14 6.007 -3.466 4.061 1.00 0.00 C ATOM 232 NE ARG A 14 6.213 -4.790 3.478 1.00 0.00 N ATOM 233 CZ ARG A 14 7.220 -5.596 3.807 1.00 0.00 C ATOM 234 NH1 ARG A 14 8.115 -5.217 4.712 1.00 0.00 N ATOM 235 NH2 ARG A 14 7.333 -6.784 3.229 1.00 0.00 N ATOM 0 H ARG A 14 5.440 -0.238 0.966 1.00 0.00 H new ATOM 0 HA ARG A 14 3.909 -0.159 3.342 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.650 -2.062 2.074 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.373 -2.308 1.876 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.238 -2.406 4.658 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.934 -3.760 3.588 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.750 -2.775 3.662 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.164 -3.516 5.138 1.00 0.00 H new ATOM 0 HE ARG A 14 5.546 -5.116 2.778 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.033 -4.304 5.159 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.884 -5.839 4.960 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.649 -7.080 2.533 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.104 -7.402 3.481 1.00 0.00 H new ATOM 249 N CYS A 15 7.190 -0.453 3.362 1.00 0.00 N ATOM 250 CA CYS A 15 8.445 -0.312 4.078 1.00 0.00 C ATOM 251 C CYS A 15 8.822 1.166 4.189 1.00 0.00 C ATOM 252 O CYS A 15 9.696 1.532 4.975 1.00 0.00 O ATOM 253 CB CYS A 15 9.545 -1.055 3.325 1.00 0.00 C ATOM 254 SG CYS A 15 10.289 -2.422 4.246 1.00 0.00 S ATOM 0 H CYS A 15 7.309 -0.591 2.358 1.00 0.00 H new ATOM 0 HA CYS A 15 8.333 -0.730 5.078 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.133 -1.443 2.393 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.328 -0.345 3.056 1.00 0.00 H new ATOM 0 HG CYS A 15 11.207 -2.986 3.519 1.00 0.00 H new ATOM 260 N SER A 16 8.171 2.002 3.365 1.00 0.00 N ATOM 261 CA SER A 16 8.438 3.448 3.324 1.00 0.00 C ATOM 262 C SER A 16 8.961 3.970 4.663 1.00 0.00 C ATOM 263 O SER A 16 8.344 3.652 5.702 1.00 0.00 O ATOM 264 CB SER A 16 7.168 4.228 2.968 1.00 0.00 C ATOM 265 OG SER A 16 7.230 5.559 3.454 1.00 0.00 O ATOM 266 OXT SER A 16 9.982 4.690 4.659 1.00 0.00 O ATOM 0 H SER A 16 7.449 1.697 2.712 1.00 0.00 H new ATOM 0 HA SER A 16 9.200 3.599 2.559 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.036 4.239 1.886 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.298 3.724 3.390 1.00 0.00 H new ATOM 0 HG SER A 16 6.408 6.034 3.212 1.00 0.00 H new TER 272 SER A 16