USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 LEU N :NH3+ -177:sc= 0.274 (180deg=0.27) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -159:sc= 0.597 (180deg=-1.25!) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.532 USER MOD Single : A 20 ASN : amide:sc= -0.24 X(o=-0.24,f=-0.56) USER MOD Single : A 22 LYS NZ :NH3+ -161:sc= -0.0785 (180deg=-0.396) USER MOD Single : A 27 SER OG : rot 180:sc= -0.0664 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.682 1.186 5.021 1.00 0.00 N ATOM 2 CA LEU A 1 4.151 0.366 3.882 1.00 0.00 C ATOM 3 C LEU A 1 3.193 -0.790 3.634 1.00 0.00 C ATOM 4 O LEU A 1 2.850 -1.535 4.551 1.00 0.00 O ATOM 5 CB LEU A 1 5.561 -0.179 4.157 1.00 0.00 C ATOM 6 CG LEU A 1 6.136 -1.114 3.082 1.00 0.00 C ATOM 7 CD1 LEU A 1 6.392 -0.368 1.781 1.00 0.00 C ATOM 8 CD2 LEU A 1 7.417 -1.766 3.577 1.00 0.00 C ATOM 0 H1 LEU A 1 4.317 2.000 5.147 1.00 0.00 H new ATOM 0 H2 LEU A 1 2.718 1.525 4.831 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.682 0.610 5.887 1.00 0.00 H new ATOM 0 HA LEU A 1 4.184 0.999 2.995 1.00 0.00 H new ATOM 0 HB2 LEU A 1 6.240 0.665 4.278 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.545 -0.714 5.107 1.00 0.00 H new ATOM 0 HG LEU A 1 5.398 -1.891 2.885 1.00 0.00 H new ATOM 0 HD11 LEU A 1 6.799 -1.057 1.041 1.00 0.00 H new ATOM 0 HD12 LEU A 1 5.456 0.051 1.412 1.00 0.00 H new ATOM 0 HD13 LEU A 1 7.105 0.437 1.958 1.00 0.00 H new ATOM 0 HD21 LEU A 1 7.812 -2.425 2.804 1.00 0.00 H new ATOM 0 HD22 LEU A 1 8.152 -0.995 3.807 1.00 0.00 H new ATOM 0 HD23 LEU A 1 7.206 -2.346 4.476 1.00 0.00 H new ATOM 22 N CYS A 2 2.753 -0.927 2.395 1.00 0.00 N ATOM 23 CA CYS A 2 1.877 -2.018 2.011 1.00 0.00 C ATOM 24 C CYS A 2 2.697 -3.253 1.671 1.00 0.00 C ATOM 25 O CYS A 2 2.947 -3.552 0.503 1.00 0.00 O ATOM 26 CB CYS A 2 1.028 -1.603 0.814 1.00 0.00 C ATOM 27 SG CYS A 2 0.128 -0.040 1.056 1.00 0.00 S ATOM 0 H CYS A 2 2.991 -0.291 1.634 1.00 0.00 H new ATOM 0 HA CYS A 2 1.219 -2.256 2.846 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.672 -1.509 -0.061 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.310 -2.395 0.598 1.00 0.00 H new ATOM 32 N LEU A 3 3.127 -3.957 2.702 1.00 0.00 N ATOM 33 CA LEU A 3 3.995 -5.106 2.530 1.00 0.00 C ATOM 34 C LEU A 3 3.187 -6.395 2.401 1.00 0.00 C ATOM 35 O LEU A 3 3.535 -7.279 1.624 1.00 0.00 O ATOM 36 CB LEU A 3 4.964 -5.202 3.709 1.00 0.00 C ATOM 37 CG LEU A 3 6.096 -6.222 3.555 1.00 0.00 C ATOM 38 CD1 LEU A 3 6.957 -5.894 2.345 1.00 0.00 C ATOM 39 CD2 LEU A 3 6.946 -6.262 4.817 1.00 0.00 C ATOM 0 H LEU A 3 2.887 -3.751 3.672 1.00 0.00 H new ATOM 0 HA LEU A 3 4.561 -4.975 1.608 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.405 -4.219 3.874 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.395 -5.451 4.605 1.00 0.00 H new ATOM 0 HG LEU A 3 5.653 -7.206 3.401 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.755 -6.632 2.255 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.342 -5.913 1.445 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.392 -4.902 2.466 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.747 -6.991 4.693 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.377 -5.277 4.997 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.324 -6.546 5.666 1.00 0.00 H new ATOM 51 N SER A 4 2.097 -6.490 3.147 1.00 0.00 N ATOM 52 CA SER A 4 1.286 -7.700 3.153 1.00 0.00 C ATOM 53 C SER A 4 0.154 -7.625 2.125 1.00 0.00 C ATOM 54 O SER A 4 -0.798 -8.405 2.176 1.00 0.00 O ATOM 55 CB SER A 4 0.716 -7.930 4.552 1.00 0.00 C ATOM 56 OG SER A 4 1.754 -7.982 5.521 1.00 0.00 O ATOM 0 H SER A 4 1.753 -5.746 3.755 1.00 0.00 H new ATOM 0 HA SER A 4 1.925 -8.539 2.877 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.020 -7.129 4.802 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.150 -8.861 4.570 1.00 0.00 H new ATOM 0 HG SER A 4 1.366 -8.128 6.409 1.00 0.00 H new ATOM 62 N CYS A 5 0.269 -6.699 1.184 1.00 0.00 N ATOM 63 CA CYS A 5 -0.775 -6.484 0.195 1.00 0.00 C ATOM 64 C CYS A 5 -0.230 -5.753 -1.024 1.00 0.00 C ATOM 65 O CYS A 5 0.886 -5.229 -1.000 1.00 0.00 O ATOM 66 CB CYS A 5 -1.914 -5.680 0.818 1.00 0.00 C ATOM 67 SG CYS A 5 -1.362 -4.207 1.729 1.00 0.00 S ATOM 0 H CYS A 5 1.077 -6.084 1.085 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.148 -7.455 -0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.601 -5.372 0.030 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.474 -6.325 1.495 1.00 0.00 H new ATOM 72 N ARG A 6 -1.016 -5.741 -2.089 1.00 0.00 N ATOM 73 CA ARG A 6 -0.656 -5.040 -3.311 1.00 0.00 C ATOM 74 C ARG A 6 -1.622 -3.893 -3.567 1.00 0.00 C ATOM 75 O ARG A 6 -2.522 -3.633 -2.760 1.00 0.00 O ATOM 76 CB ARG A 6 -0.674 -5.997 -4.505 1.00 0.00 C ATOM 77 CG ARG A 6 0.374 -7.093 -4.439 1.00 0.00 C ATOM 78 CD ARG A 6 0.287 -8.021 -5.642 1.00 0.00 C ATOM 79 NE ARG A 6 1.312 -9.063 -5.612 1.00 0.00 N ATOM 80 CZ ARG A 6 1.625 -9.826 -6.657 1.00 0.00 C ATOM 81 NH1 ARG A 6 0.983 -9.673 -7.809 1.00 0.00 N1+ ATOM 82 NH2 ARG A 6 2.580 -10.741 -6.548 1.00 0.00 N ATOM 0 H ARG A 6 -1.918 -6.215 -2.131 1.00 0.00 H new ATOM 0 HA ARG A 6 0.351 -4.642 -3.189 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.660 -6.456 -4.574 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.526 -5.422 -5.419 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.367 -6.646 -4.394 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.242 -7.669 -3.523 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.699 -8.485 -5.670 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.391 -7.438 -6.557 1.00 0.00 H new ATOM 0 HE ARG A 6 1.817 -9.214 -4.739 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.249 -8.970 -7.894 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.224 -10.258 -8.609 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.074 -10.860 -5.664 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.820 -11.326 -7.349 1.00 0.00 H new ATOM 96 N GLY A 7 -1.436 -3.223 -4.691 1.00 0.00 N ATOM 97 CA GLY A 7 -2.295 -2.119 -5.058 1.00 0.00 C ATOM 98 C GLY A 7 -1.548 -0.805 -5.089 1.00 0.00 C ATOM 99 O GLY A 7 -0.830 -0.468 -4.149 1.00 0.00 O ATOM 0 H GLY A 7 -0.697 -3.427 -5.363 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.732 -2.310 -6.038 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.120 -2.050 -4.349 1.00 0.00 H new ATOM 103 N GLY A 8 -1.701 -0.074 -6.182 1.00 0.00 N ATOM 104 CA GLY A 8 -1.052 1.214 -6.310 1.00 0.00 C ATOM 105 C GLY A 8 0.387 1.091 -6.766 1.00 0.00 C ATOM 106 O GLY A 8 0.909 -0.016 -6.906 1.00 0.00 O ATOM 0 H GLY A 8 -2.265 -0.351 -6.986 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.605 1.828 -7.021 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.084 1.731 -5.351 1.00 0.00 H new ATOM 110 N ASP A 9 1.030 2.223 -6.995 1.00 0.00 N ATOM 111 CA ASP A 9 2.426 2.239 -7.402 1.00 0.00 C ATOM 112 C ASP A 9 3.320 2.215 -6.176 1.00 0.00 C ATOM 113 O ASP A 9 2.824 2.195 -5.051 1.00 0.00 O ATOM 114 CB ASP A 9 2.730 3.484 -8.240 1.00 0.00 C ATOM 115 CG ASP A 9 2.820 4.743 -7.402 1.00 0.00 C ATOM 116 OD1 ASP A 9 1.798 5.144 -6.805 1.00 0.00 O ATOM 117 OD2 ASP A 9 3.916 5.336 -7.337 1.00 0.00 O1- ATOM 0 H ASP A 9 0.606 3.147 -6.906 1.00 0.00 H new ATOM 0 HA ASP A 9 2.620 1.355 -8.010 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.670 3.338 -8.772 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.953 3.609 -8.994 1.00 0.00 H new ATOM 122 N TYR A 10 4.628 2.230 -6.392 1.00 0.00 N ATOM 123 CA TYR A 10 5.586 2.204 -5.293 1.00 0.00 C ATOM 124 C TYR A 10 5.302 3.320 -4.297 1.00 0.00 C ATOM 125 O TYR A 10 5.225 3.083 -3.095 1.00 0.00 O ATOM 126 CB TYR A 10 7.009 2.346 -5.827 1.00 0.00 C ATOM 127 CG TYR A 10 8.062 2.352 -4.744 1.00 0.00 C ATOM 128 CD1 TYR A 10 8.517 3.545 -4.198 1.00 0.00 C ATOM 129 CD2 TYR A 10 8.592 1.166 -4.264 1.00 0.00 C ATOM 130 CE1 TYR A 10 9.471 3.553 -3.202 1.00 0.00 C ATOM 131 CE2 TYR A 10 9.549 1.165 -3.270 1.00 0.00 C ATOM 132 CZ TYR A 10 9.986 2.360 -2.742 1.00 0.00 C ATOM 133 OH TYR A 10 10.932 2.360 -1.742 1.00 0.00 O ATOM 0 H TYR A 10 5.052 2.260 -7.319 1.00 0.00 H new ATOM 0 HA TYR A 10 5.485 1.246 -4.783 1.00 0.00 H new ATOM 0 HB2 TYR A 10 7.213 1.527 -6.516 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.083 3.271 -6.400 1.00 0.00 H new ATOM 0 HD1 TYR A 10 8.118 4.481 -4.559 1.00 0.00 H new ATOM 0 HD2 TYR A 10 8.251 0.227 -4.674 1.00 0.00 H new ATOM 0 HE1 TYR A 10 9.813 4.489 -2.785 1.00 0.00 H new ATOM 0 HE2 TYR A 10 9.954 0.232 -2.908 1.00 0.00 H new ATOM 0 HH TYR A 10 11.189 1.437 -1.534 1.00 0.00 H new ATOM 143 N ASP A 11 5.123 4.530 -4.814 1.00 0.00 N ATOM 144 CA ASP A 11 4.902 5.706 -3.978 1.00 0.00 C ATOM 145 C ASP A 11 3.616 5.571 -3.166 1.00 0.00 C ATOM 146 O ASP A 11 3.487 6.136 -2.079 1.00 0.00 O ATOM 147 CB ASP A 11 4.857 6.962 -4.847 1.00 0.00 C ATOM 148 CG ASP A 11 4.602 8.218 -4.044 1.00 0.00 C ATOM 149 OD1 ASP A 11 5.500 8.639 -3.284 1.00 0.00 O ATOM 150 OD2 ASP A 11 3.505 8.800 -4.179 1.00 0.00 O1- ATOM 0 H ASP A 11 5.127 4.724 -5.815 1.00 0.00 H new ATOM 0 HA ASP A 11 5.732 5.789 -3.276 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.801 7.063 -5.382 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.075 6.851 -5.599 1.00 0.00 H new ATOM 155 N CYS A 12 2.670 4.812 -3.691 1.00 0.00 N ATOM 156 CA CYS A 12 1.438 4.532 -2.973 1.00 0.00 C ATOM 157 C CYS A 12 1.679 3.496 -1.879 1.00 0.00 C ATOM 158 O CYS A 12 1.187 3.630 -0.760 1.00 0.00 O ATOM 159 CB CYS A 12 0.367 4.042 -3.949 1.00 0.00 C ATOM 160 SG CYS A 12 -1.137 3.366 -3.164 1.00 0.00 S ATOM 0 H CYS A 12 2.731 4.378 -4.612 1.00 0.00 H new ATOM 0 HA CYS A 12 1.090 5.450 -2.500 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.080 4.870 -4.597 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.802 3.274 -4.588 1.00 0.00 H new ATOM 165 N ARG A 13 2.480 2.488 -2.196 1.00 0.00 N ATOM 166 CA ARG A 13 2.706 1.370 -1.286 1.00 0.00 C ATOM 167 C ARG A 13 3.678 1.749 -0.175 1.00 0.00 C ATOM 168 O ARG A 13 3.579 1.247 0.945 1.00 0.00 O ATOM 169 CB ARG A 13 3.247 0.164 -2.057 1.00 0.00 C ATOM 170 CG ARG A 13 2.397 -0.208 -3.258 1.00 0.00 C ATOM 171 CD ARG A 13 2.901 -1.465 -3.942 1.00 0.00 C ATOM 172 NE ARG A 13 2.225 -1.700 -5.216 1.00 0.00 N ATOM 173 CZ ARG A 13 2.289 -2.840 -5.895 1.00 0.00 C ATOM 174 NH1 ARG A 13 2.947 -3.874 -5.394 1.00 0.00 N1+ ATOM 175 NH2 ARG A 13 1.679 -2.947 -7.070 1.00 0.00 N ATOM 0 H ARG A 13 2.986 2.420 -3.079 1.00 0.00 H new ATOM 0 HA ARG A 13 1.750 1.111 -0.831 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.262 0.380 -2.391 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.308 -0.691 -1.384 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.365 -0.357 -2.940 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.395 0.617 -3.971 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.975 -1.381 -4.111 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.747 -2.322 -3.286 1.00 0.00 H new ATOM 0 HE ARG A 13 1.669 -0.941 -5.609 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.405 -3.796 -4.486 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.996 -4.749 -5.916 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.162 -2.154 -7.450 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.728 -3.822 -7.592 1.00 0.00 H new ATOM 189 N VAL A 14 4.606 2.645 -0.484 1.00 0.00 N ATOM 190 CA VAL A 14 5.650 3.024 0.456 1.00 0.00 C ATOM 191 C VAL A 14 5.075 3.774 1.656 1.00 0.00 C ATOM 192 O VAL A 14 5.600 3.690 2.763 1.00 0.00 O ATOM 193 CB VAL A 14 6.754 3.873 -0.229 1.00 0.00 C ATOM 194 CG1 VAL A 14 6.206 5.190 -0.751 1.00 0.00 C ATOM 195 CG2 VAL A 14 7.909 4.128 0.725 1.00 0.00 C ATOM 0 H VAL A 14 4.656 3.124 -1.383 1.00 0.00 H new ATOM 0 HA VAL A 14 6.104 2.100 0.814 1.00 0.00 H new ATOM 0 HB VAL A 14 7.120 3.300 -1.081 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.009 5.756 -1.224 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.421 4.994 -1.482 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.794 5.767 0.077 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.671 4.725 0.223 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.546 4.666 1.601 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.340 3.177 1.036 1.00 0.00 H new ATOM 205 N LYS A 15 3.973 4.478 1.443 1.00 0.00 N ATOM 206 CA LYS A 15 3.369 5.259 2.508 1.00 0.00 C ATOM 207 C LYS A 15 1.880 4.964 2.621 1.00 0.00 C ATOM 208 O LYS A 15 1.103 5.783 3.118 1.00 0.00 O ATOM 209 CB LYS A 15 3.600 6.750 2.275 1.00 0.00 C ATOM 210 CG LYS A 15 2.916 7.287 1.030 1.00 0.00 C ATOM 211 CD LYS A 15 3.036 8.800 0.933 1.00 0.00 C ATOM 212 CE LYS A 15 2.497 9.491 2.181 1.00 0.00 C ATOM 213 NZ LYS A 15 1.102 9.079 2.489 1.00 0.00 N1+ ATOM 0 H LYS A 15 3.483 4.524 0.549 1.00 0.00 H new ATOM 0 HA LYS A 15 3.844 4.976 3.447 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.242 7.304 3.143 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.671 6.935 2.198 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.358 6.829 0.145 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.863 7.005 1.042 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.081 9.073 0.789 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.490 9.153 0.058 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.139 9.258 3.030 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.533 10.571 2.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.654 9.796 3.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.564 8.987 1.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.111 8.165 2.985 1.00 0.00 H new ATOM 227 N GLY A 16 1.485 3.801 2.138 1.00 0.00 N ATOM 228 CA GLY A 16 0.107 3.392 2.240 1.00 0.00 C ATOM 229 C GLY A 16 -0.116 2.444 3.393 1.00 0.00 C ATOM 230 O GLY A 16 0.838 1.857 3.919 1.00 0.00 O ATOM 0 H GLY A 16 2.098 3.130 1.675 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.524 4.272 2.366 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.199 2.911 1.311 1.00 0.00 H new ATOM 234 N THR A 17 -1.367 2.303 3.784 1.00 0.00 N ATOM 235 CA THR A 17 -1.736 1.399 4.855 1.00 0.00 C ATOM 236 C THR A 17 -2.246 0.087 4.279 1.00 0.00 C ATOM 237 O THR A 17 -3.066 0.083 3.362 1.00 0.00 O ATOM 238 CB THR A 17 -2.821 2.016 5.752 1.00 0.00 C ATOM 239 OG1 THR A 17 -3.920 2.465 4.948 1.00 0.00 O ATOM 240 CG2 THR A 17 -2.266 3.179 6.559 1.00 0.00 C ATOM 0 H THR A 17 -2.151 2.808 3.372 1.00 0.00 H new ATOM 0 HA THR A 17 -0.847 1.215 5.459 1.00 0.00 H new ATOM 0 HB THR A 17 -3.166 1.250 6.447 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.609 2.856 5.525 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.055 3.597 7.185 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.450 2.827 7.190 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.895 3.948 5.881 1.00 0.00 H new ATOM 248 N CYS A 18 -1.758 -1.014 4.810 1.00 0.00 N ATOM 249 CA CYS A 18 -2.159 -2.325 4.336 1.00 0.00 C ATOM 250 C CYS A 18 -3.437 -2.761 5.039 1.00 0.00 C ATOM 251 O CYS A 18 -3.397 -3.320 6.137 1.00 0.00 O ATOM 252 CB CYS A 18 -1.044 -3.333 4.593 1.00 0.00 C ATOM 253 SG CYS A 18 -1.210 -4.869 3.641 1.00 0.00 S ATOM 0 H CYS A 18 -1.081 -1.029 5.573 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.347 -2.276 3.264 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.087 -2.870 4.354 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.024 -3.576 5.655 1.00 0.00 H new ATOM 258 N GLU A 19 -4.566 -2.502 4.402 1.00 0.00 N ATOM 259 CA GLU A 19 -5.860 -2.731 5.020 1.00 0.00 C ATOM 260 C GLU A 19 -6.681 -3.736 4.232 1.00 0.00 C ATOM 261 O GLU A 19 -7.052 -3.482 3.088 1.00 0.00 O ATOM 262 CB GLU A 19 -6.627 -1.416 5.129 1.00 0.00 C ATOM 263 CG GLU A 19 -6.055 -0.453 6.156 1.00 0.00 C ATOM 264 CD GLU A 19 -6.250 -0.939 7.577 1.00 0.00 C ATOM 265 OE1 GLU A 19 -5.323 -1.562 8.132 1.00 0.00 O ATOM 266 OE2 GLU A 19 -7.335 -0.693 8.145 1.00 0.00 O1- ATOM 0 H GLU A 19 -4.612 -2.131 3.453 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.686 -3.139 6.016 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.635 -0.929 4.154 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.664 -1.632 5.386 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.991 -0.314 5.966 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.530 0.521 6.040 1.00 0.00 H new ATOM 273 N ASN A 20 -6.945 -4.879 4.855 1.00 0.00 N ATOM 274 CA ASN A 20 -7.811 -5.908 4.278 1.00 0.00 C ATOM 275 C ASN A 20 -7.261 -6.391 2.934 1.00 0.00 C ATOM 276 O ASN A 20 -8.003 -6.642 1.984 1.00 0.00 O ATOM 277 CB ASN A 20 -9.240 -5.360 4.136 1.00 0.00 C ATOM 278 CG ASN A 20 -10.276 -6.430 3.838 1.00 0.00 C ATOM 279 OD1 ASN A 20 -10.607 -6.694 2.681 1.00 0.00 O ATOM 280 ND2 ASN A 20 -10.803 -7.042 4.883 1.00 0.00 N ATOM 0 H ASN A 20 -6.568 -5.121 5.771 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.836 -6.770 4.945 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.516 -4.846 5.057 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.258 -4.617 3.338 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -11.512 -7.763 4.748 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.501 -6.794 5.825 1.00 0.00 H new ATOM 287 N GLY A 21 -5.942 -6.512 2.864 1.00 0.00 N ATOM 288 CA GLY A 21 -5.302 -6.976 1.649 1.00 0.00 C ATOM 289 C GLY A 21 -5.250 -5.904 0.580 1.00 0.00 C ATOM 290 O GLY A 21 -4.911 -6.175 -0.571 1.00 0.00 O ATOM 0 H GLY A 21 -5.303 -6.297 3.629 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.289 -7.307 1.878 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.841 -7.842 1.265 1.00 0.00 H new ATOM 294 N LYS A 22 -5.573 -4.681 0.966 1.00 0.00 N ATOM 295 CA LYS A 22 -5.619 -3.573 0.036 1.00 0.00 C ATOM 296 C LYS A 22 -4.680 -2.466 0.483 1.00 0.00 C ATOM 297 O LYS A 22 -4.752 -1.998 1.620 1.00 0.00 O ATOM 298 CB LYS A 22 -7.056 -3.046 -0.065 1.00 0.00 C ATOM 299 CG LYS A 22 -7.215 -1.818 -0.947 1.00 0.00 C ATOM 300 CD LYS A 22 -6.856 -2.110 -2.394 1.00 0.00 C ATOM 301 CE LYS A 22 -7.192 -0.930 -3.297 1.00 0.00 C ATOM 302 NZ LYS A 22 -8.650 -0.632 -3.297 1.00 0.00 N1+ ATOM 0 H LYS A 22 -5.809 -4.433 1.927 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.296 -3.919 -0.946 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.695 -3.840 -0.451 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.414 -2.807 0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.244 -1.463 -0.893 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.581 -1.016 -0.570 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.792 -2.336 -2.468 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.395 -2.995 -2.733 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.641 -0.050 -2.965 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.865 -1.146 -4.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.888 -0.063 -4.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.186 -1.523 -3.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.896 -0.102 -2.437 1.00 0.00 H new ATOM 316 N CYS A 23 -3.783 -2.074 -0.403 1.00 0.00 N ATOM 317 CA CYS A 23 -2.913 -0.946 -0.140 1.00 0.00 C ATOM 318 C CYS A 23 -3.706 0.347 -0.226 1.00 0.00 C ATOM 319 O CYS A 23 -4.165 0.740 -1.301 1.00 0.00 O ATOM 320 CB CYS A 23 -1.754 -0.916 -1.130 1.00 0.00 C ATOM 321 SG CYS A 23 -0.549 0.406 -0.800 1.00 0.00 S ATOM 0 H CYS A 23 -3.639 -2.520 -1.309 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.503 -1.050 0.865 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.241 -1.878 -1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.151 -0.791 -2.138 1.00 0.00 H new ATOM 326 N VAL A 24 -3.884 0.990 0.909 1.00 0.00 N ATOM 327 CA VAL A 24 -4.653 2.215 0.979 1.00 0.00 C ATOM 328 C VAL A 24 -3.738 3.404 1.227 1.00 0.00 C ATOM 329 O VAL A 24 -3.369 3.700 2.364 1.00 0.00 O ATOM 330 CB VAL A 24 -5.721 2.146 2.088 1.00 0.00 C ATOM 331 CG1 VAL A 24 -6.590 3.395 2.079 1.00 0.00 C ATOM 332 CG2 VAL A 24 -6.577 0.896 1.937 1.00 0.00 C ATOM 0 H VAL A 24 -3.503 0.681 1.803 1.00 0.00 H new ATOM 0 HA VAL A 24 -5.158 2.340 0.021 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.208 2.094 3.048 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.337 3.324 2.870 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.966 4.273 2.246 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -7.090 3.483 1.115 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.324 0.868 2.730 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -7.077 0.912 0.969 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.944 0.011 2.004 1.00 0.00 H new ATOM 342 N CYS A 25 -3.355 4.064 0.156 1.00 0.00 N ATOM 343 CA CYS A 25 -2.557 5.269 0.256 1.00 0.00 C ATOM 344 C CYS A 25 -3.470 6.487 0.201 1.00 0.00 C ATOM 345 O CYS A 25 -3.642 7.103 -0.849 1.00 0.00 O ATOM 346 CB CYS A 25 -1.505 5.308 -0.856 1.00 0.00 C ATOM 347 SG CYS A 25 -2.161 5.002 -2.534 1.00 0.00 S ATOM 0 H CYS A 25 -3.584 3.786 -0.798 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.026 5.277 1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.017 6.283 -0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.738 4.565 -0.639 1.00 0.00 H new ATOM 352 N GLY A 26 -4.081 6.800 1.340 1.00 0.00 N ATOM 353 CA GLY A 26 -5.054 7.879 1.409 1.00 0.00 C ATOM 354 C GLY A 26 -4.494 9.205 0.937 1.00 0.00 C ATOM 355 O GLY A 26 -5.132 9.914 0.155 1.00 0.00 O ATOM 0 H GLY A 26 -3.918 6.321 2.225 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.921 7.619 0.802 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.403 7.982 2.436 1.00 0.00 H new ATOM 359 N SER A 27 -3.308 9.541 1.406 1.00 0.00 N ATOM 360 CA SER A 27 -2.657 10.777 1.015 1.00 0.00 C ATOM 361 C SER A 27 -1.144 10.625 1.120 1.00 0.00 C ATOM 362 O SER A 27 -0.517 11.351 1.917 1.00 0.00 O ATOM 363 CB SER A 27 -3.135 11.931 1.899 1.00 0.00 C ATOM 364 OG SER A 27 -4.544 12.094 1.822 1.00 0.00 O ATOM 365 OXT SER A 27 -0.586 9.746 0.431 1.00 0.00 O1- ATOM 0 H SER A 27 -2.773 8.972 2.062 1.00 0.00 H new ATOM 0 HA SER A 27 -2.918 11.000 -0.019 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.845 11.744 2.933 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.643 12.854 1.592 1.00 0.00 H new ATOM 0 HG SER A 27 -4.819 12.837 2.398 1.00 0.00 H new TER 371 SER A 27