USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 206 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 VAL N :NH3+ -113:sc=-0.00457 (180deg=-0.244) USER MOD Single : A 11 SER OG : rot 180:sc= -0.0286 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 140:sc= 0.548 USER MOD Single : A 17 GLN : amide:sc= 0.223 X(o=0.22,f=-0.1) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 178:sc= 2.34 (180deg=2.31) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.415 -0.489 -7.587 1.00 0.00 N ATOM 2 CA VAL A 1 -6.168 -0.030 -6.406 1.00 0.00 C ATOM 3 C VAL A 1 -6.318 1.484 -6.522 1.00 0.00 C ATOM 4 O VAL A 1 -5.554 2.064 -7.290 1.00 0.00 O ATOM 5 CB VAL A 1 -5.461 -0.413 -5.093 1.00 0.00 C ATOM 6 CG1 VAL A 1 -5.390 -1.937 -4.920 1.00 0.00 C ATOM 7 CG2 VAL A 1 -4.050 0.182 -4.994 1.00 0.00 C ATOM 0 H1 VAL A 1 -6.033 -1.069 -8.189 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.080 0.334 -8.127 1.00 0.00 H new ATOM 0 H3 VAL A 1 -4.600 -1.057 -7.280 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.144 -0.514 -6.379 1.00 0.00 H new ATOM 0 HB VAL A 1 -6.064 0.010 -4.289 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -4.885 -2.174 -3.983 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -6.399 -2.349 -4.902 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -4.835 -2.372 -5.751 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -3.594 -0.117 -4.050 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -3.442 -0.183 -5.822 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.110 1.269 -5.039 1.00 0.00 H new ATOM 19 N GLY A 2 -7.258 2.102 -5.801 1.00 0.00 N ATOM 20 CA GLY A 2 -7.437 3.547 -5.841 1.00 0.00 C ATOM 21 C GLY A 2 -6.240 4.250 -5.203 1.00 0.00 C ATOM 22 O GLY A 2 -5.508 4.970 -5.871 1.00 0.00 O ATOM 0 H GLY A 2 -7.907 1.617 -5.181 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.553 3.877 -6.873 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -8.351 3.821 -5.314 1.00 0.00 H new ATOM 26 N GLU A 3 -6.049 4.027 -3.902 1.00 0.00 N ATOM 27 CA GLU A 3 -4.973 4.533 -3.074 1.00 0.00 C ATOM 28 C GLU A 3 -5.225 3.925 -1.692 1.00 0.00 C ATOM 29 O GLU A 3 -6.298 3.359 -1.470 1.00 0.00 O ATOM 30 CB GLU A 3 -4.956 6.070 -3.035 1.00 0.00 C ATOM 31 CG GLU A 3 -6.350 6.673 -2.834 1.00 0.00 C ATOM 32 CD GLU A 3 -6.263 8.143 -2.452 1.00 0.00 C ATOM 33 OE1 GLU A 3 -6.128 8.447 -1.265 1.00 0.00 O ATOM 34 OE2 GLU A 3 -6.333 9.038 -3.472 1.00 0.00 O ATOM 0 H GLU A 3 -6.694 3.444 -3.368 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.993 4.256 -3.464 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.302 6.401 -2.229 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.532 6.448 -3.965 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.931 6.566 -3.750 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.878 6.123 -2.055 1.00 0.00 H new ATOM 42 N CYS A 4 -4.274 4.031 -0.767 1.00 0.00 N ATOM 43 CA CYS A 4 -4.520 3.621 0.613 1.00 0.00 C ATOM 44 C CYS A 4 -5.612 4.488 1.223 1.00 0.00 C ATOM 45 O CYS A 4 -5.679 5.698 0.992 1.00 0.00 O ATOM 46 CB CYS A 4 -3.295 3.734 1.528 1.00 0.00 C ATOM 47 SG CYS A 4 -1.671 3.393 0.831 1.00 0.00 S ATOM 0 H CYS A 4 -3.337 4.393 -0.944 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.804 2.570 0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.276 4.745 1.934 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.445 3.056 2.368 1.00 0.00 H new ATOM 52 N VAL A 5 -6.388 3.885 2.115 1.00 0.00 N ATOM 53 CA VAL A 5 -7.429 4.560 2.867 1.00 0.00 C ATOM 54 C VAL A 5 -6.767 5.145 4.111 1.00 0.00 C ATOM 55 O VAL A 5 -6.948 4.706 5.251 1.00 0.00 O ATOM 56 CB VAL A 5 -8.606 3.616 3.120 1.00 0.00 C ATOM 57 CG1 VAL A 5 -9.758 4.405 3.750 1.00 0.00 C ATOM 58 CG2 VAL A 5 -9.056 3.009 1.783 1.00 0.00 C ATOM 0 H VAL A 5 -6.307 2.893 2.338 1.00 0.00 H new ATOM 0 HA VAL A 5 -7.881 5.387 2.320 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.307 2.816 3.798 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -10.600 3.737 3.932 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.428 4.839 4.694 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.067 5.201 3.073 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.895 2.334 1.954 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.363 3.806 1.106 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.229 2.455 1.339 1.00 0.00 H new ATOM 68 N ARG A 6 -5.919 6.128 3.815 1.00 0.00 N ATOM 69 CA ARG A 6 -5.025 6.798 4.748 1.00 0.00 C ATOM 70 C ARG A 6 -4.264 5.773 5.598 1.00 0.00 C ATOM 71 O ARG A 6 -4.264 5.852 6.825 1.00 0.00 O ATOM 72 CB ARG A 6 -5.788 7.849 5.568 1.00 0.00 C ATOM 73 CG ARG A 6 -6.549 8.873 4.707 1.00 0.00 C ATOM 74 CD ARG A 6 -5.675 9.931 4.009 1.00 0.00 C ATOM 75 NE ARG A 6 -4.823 9.392 2.934 1.00 0.00 N ATOM 76 CZ ARG A 6 -5.236 8.989 1.720 1.00 0.00 C ATOM 77 NH1 ARG A 6 -6.524 9.063 1.378 1.00 0.00 N ATOM 78 NH2 ARG A 6 -4.363 8.507 0.833 1.00 0.00 N ATOM 0 H ARG A 6 -5.835 6.495 2.867 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.264 7.348 4.195 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.496 7.342 6.224 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.083 8.379 6.209 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.114 8.334 3.946 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.274 9.385 5.339 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.321 10.704 3.593 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.041 10.412 4.754 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.825 9.318 3.130 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.208 9.429 2.041 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.825 8.754 0.454 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -3.374 8.442 1.074 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.685 8.203 -0.086 1.00 0.00 H new ATOM 92 N GLY A 7 -3.639 4.809 4.913 1.00 0.00 N ATOM 93 CA GLY A 7 -2.747 3.810 5.470 1.00 0.00 C ATOM 94 C GLY A 7 -3.444 2.503 5.848 1.00 0.00 C ATOM 95 O GLY A 7 -3.018 1.824 6.776 1.00 0.00 O ATOM 0 H GLY A 7 -3.754 4.707 3.905 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.960 3.595 4.747 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.263 4.222 6.355 1.00 0.00 H new ATOM 99 N ARG A 8 -4.523 2.153 5.138 1.00 0.00 N ATOM 100 CA ARG A 8 -5.346 0.982 5.337 1.00 0.00 C ATOM 101 C ARG A 8 -5.739 0.481 3.956 1.00 0.00 C ATOM 102 O ARG A 8 -6.200 1.277 3.138 1.00 0.00 O ATOM 103 CB ARG A 8 -6.617 1.344 6.099 1.00 0.00 C ATOM 104 CG ARG A 8 -6.209 2.053 7.376 1.00 0.00 C ATOM 105 CD ARG A 8 -7.445 2.391 8.211 1.00 0.00 C ATOM 106 NE ARG A 8 -7.120 3.298 9.323 1.00 0.00 N ATOM 107 CZ ARG A 8 -6.618 4.537 9.179 1.00 0.00 C ATOM 108 NH1 ARG A 8 -6.553 5.107 7.972 1.00 0.00 N ATOM 109 NH2 ARG A 8 -6.157 5.198 10.246 1.00 0.00 N ATOM 0 H ARG A 8 -4.855 2.726 4.362 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.800 0.231 5.908 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.255 1.987 5.493 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.193 0.447 6.328 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.534 1.420 7.952 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.663 2.965 7.136 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.199 2.852 7.574 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.880 1.473 8.606 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.288 2.963 10.272 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.886 4.602 7.151 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.171 6.047 7.872 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.186 4.762 11.168 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.776 6.138 10.138 1.00 0.00 H new ATOM 123 N CYS A 9 -5.525 -0.799 3.680 1.00 0.00 N ATOM 124 CA CYS A 9 -6.085 -1.491 2.534 1.00 0.00 C ATOM 125 C CYS A 9 -6.573 -2.872 2.974 1.00 0.00 C ATOM 126 O CYS A 9 -6.207 -3.316 4.063 1.00 0.00 O ATOM 127 CB CYS A 9 -5.059 -1.585 1.414 1.00 0.00 C ATOM 128 SG CYS A 9 -5.281 -0.300 0.169 1.00 0.00 S ATOM 0 H CYS A 9 -4.941 -1.397 4.265 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.935 -0.932 2.142 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.057 -1.509 1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.132 -2.564 0.939 1.00 0.00 H new ATOM 133 N PRO A 10 -7.404 -3.552 2.165 1.00 0.00 N ATOM 134 CA PRO A 10 -7.972 -4.837 2.534 1.00 0.00 C ATOM 135 C PRO A 10 -6.913 -5.928 2.675 1.00 0.00 C ATOM 136 O PRO A 10 -5.763 -5.774 2.269 1.00 0.00 O ATOM 137 CB PRO A 10 -8.951 -5.209 1.415 1.00 0.00 C ATOM 138 CG PRO A 10 -9.249 -3.880 0.729 1.00 0.00 C ATOM 139 CD PRO A 10 -7.933 -3.122 0.880 1.00 0.00 C ATOM 0 HA PRO A 10 -8.458 -4.758 3.506 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.511 -5.926 0.722 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.858 -5.665 1.813 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.520 -4.017 -0.318 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.076 -3.354 1.206 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.244 -3.359 0.069 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.092 -2.044 0.858 1.00 0.00 H new ATOM 147 N SER A 11 -7.348 -7.079 3.185 1.00 0.00 N ATOM 148 CA SER A 11 -6.604 -8.333 3.227 1.00 0.00 C ATOM 149 C SER A 11 -5.123 -8.202 3.571 1.00 0.00 C ATOM 150 O SER A 11 -4.256 -8.858 2.994 1.00 0.00 O ATOM 151 CB SER A 11 -6.847 -9.086 1.913 1.00 0.00 C ATOM 152 OG SER A 11 -6.428 -8.295 0.813 1.00 0.00 O ATOM 0 H SER A 11 -8.276 -7.165 3.600 1.00 0.00 H new ATOM 0 HA SER A 11 -6.988 -8.912 4.067 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.303 -10.030 1.920 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.905 -9.329 1.814 1.00 0.00 H new ATOM 0 HG SER A 11 -6.586 -8.785 -0.021 1.00 0.00 H new ATOM 158 N GLY A 12 -4.861 -7.372 4.569 1.00 0.00 N ATOM 159 CA GLY A 12 -3.529 -7.045 5.048 1.00 0.00 C ATOM 160 C GLY A 12 -2.579 -6.679 3.906 1.00 0.00 C ATOM 161 O GLY A 12 -1.478 -7.228 3.816 1.00 0.00 O ATOM 0 H GLY A 12 -5.597 -6.891 5.085 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.591 -6.212 5.748 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.124 -7.894 5.598 1.00 0.00 H new ATOM 165 N MET A 13 -3.020 -5.810 2.996 1.00 0.00 N ATOM 166 CA MET A 13 -2.131 -5.182 2.023 1.00 0.00 C ATOM 167 C MET A 13 -1.249 -4.169 2.755 1.00 0.00 C ATOM 168 O MET A 13 -1.692 -3.558 3.726 1.00 0.00 O ATOM 169 CB MET A 13 -2.951 -4.495 0.935 1.00 0.00 C ATOM 170 CG MET A 13 -3.559 -5.486 -0.062 1.00 0.00 C ATOM 171 SD MET A 13 -4.602 -4.703 -1.317 1.00 0.00 S ATOM 172 CE MET A 13 -5.322 -6.173 -2.080 1.00 0.00 C ATOM 0 H MET A 13 -3.996 -5.524 2.914 1.00 0.00 H new ATOM 0 HA MET A 13 -1.503 -5.935 1.547 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.750 -3.916 1.399 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.317 -3.789 0.399 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.755 -6.030 -0.558 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.151 -6.221 0.484 1.00 0.00 H new ATOM 0 HE1 MET A 13 -5.997 -5.873 -2.882 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.527 -6.797 -2.489 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.877 -6.737 -1.330 1.00 0.00 H new ATOM 182 N CYS A 14 -0.018 -3.959 2.280 1.00 0.00 N ATOM 183 CA CYS A 14 0.808 -2.879 2.795 1.00 0.00 C ATOM 184 C CYS A 14 0.410 -1.618 2.055 1.00 0.00 C ATOM 185 O CYS A 14 0.244 -1.648 0.835 1.00 0.00 O ATOM 186 CB CYS A 14 2.297 -3.110 2.520 1.00 0.00 C ATOM 187 SG CYS A 14 3.156 -4.320 3.537 1.00 0.00 S ATOM 0 H CYS A 14 0.419 -4.519 1.548 1.00 0.00 H new ATOM 0 HA CYS A 14 0.659 -2.814 3.873 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.403 -3.412 1.478 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.811 -2.155 2.629 1.00 0.00 H new ATOM 192 N CYS A 15 0.281 -0.508 2.781 1.00 0.00 N ATOM 193 CA CYS A 15 0.189 0.790 2.140 1.00 0.00 C ATOM 194 C CYS A 15 1.586 1.124 1.618 1.00 0.00 C ATOM 195 O CYS A 15 2.594 0.834 2.268 1.00 0.00 O ATOM 196 CB CYS A 15 -0.316 1.850 3.118 1.00 0.00 C ATOM 197 SG CYS A 15 -0.330 3.518 2.416 1.00 0.00 S ATOM 0 H CYS A 15 0.239 -0.487 3.800 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.528 0.771 1.319 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.325 1.589 3.438 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.313 1.843 4.008 1.00 0.00 H new ATOM 202 N SER A 16 1.663 1.672 0.413 1.00 0.00 N ATOM 203 CA SER A 16 2.909 1.954 -0.266 1.00 0.00 C ATOM 204 C SER A 16 3.635 3.109 0.447 1.00 0.00 C ATOM 205 O SER A 16 3.299 3.532 1.559 1.00 0.00 O ATOM 206 CB SER A 16 2.604 2.412 -1.706 1.00 0.00 C ATOM 207 OG SER A 16 3.765 2.522 -2.511 1.00 0.00 O ATOM 0 H SER A 16 0.839 1.937 -0.127 1.00 0.00 H new ATOM 0 HA SER A 16 3.527 1.056 -0.264 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.915 1.705 -2.168 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.098 3.377 -1.675 1.00 0.00 H new ATOM 0 HG SER A 16 3.572 2.185 -3.411 1.00 0.00 H new ATOM 213 N GLN A 17 4.631 3.629 -0.255 1.00 0.00 N ATOM 214 CA GLN A 17 5.259 4.915 -0.032 1.00 0.00 C ATOM 215 C GLN A 17 4.714 5.896 -1.087 1.00 0.00 C ATOM 216 O GLN A 17 4.689 7.100 -0.860 1.00 0.00 O ATOM 217 CB GLN A 17 6.774 4.759 0.008 1.00 0.00 C ATOM 218 CG GLN A 17 7.307 4.506 -1.390 1.00 0.00 C ATOM 219 CD GLN A 17 8.736 3.976 -1.386 1.00 0.00 C ATOM 220 OE1 GLN A 17 9.662 4.630 -1.853 1.00 0.00 O ATOM 221 NE2 GLN A 17 8.941 2.777 -0.852 1.00 0.00 N ATOM 0 H GLN A 17 5.045 3.131 -1.043 1.00 0.00 H new ATOM 0 HA GLN A 17 5.011 5.338 0.941 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.230 5.658 0.422 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.045 3.932 0.665 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.660 3.791 -1.898 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.269 5.433 -1.963 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.157 2.249 -0.469 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.882 2.385 -0.825 1.00 0.00 H new ATOM 230 N PHE A 18 4.199 5.375 -2.213 1.00 0.00 N ATOM 231 CA PHE A 18 3.668 6.078 -3.342 1.00 0.00 C ATOM 232 C PHE A 18 2.147 6.259 -3.251 1.00 0.00 C ATOM 233 O PHE A 18 1.506 6.630 -4.228 1.00 0.00 O ATOM 234 CB PHE A 18 4.028 5.193 -4.515 1.00 0.00 C ATOM 235 CG PHE A 18 5.470 4.722 -4.621 1.00 0.00 C ATOM 236 CD1 PHE A 18 6.523 5.656 -4.625 1.00 0.00 C ATOM 237 CD2 PHE A 18 5.762 3.347 -4.713 1.00 0.00 C ATOM 238 CE1 PHE A 18 7.858 5.214 -4.662 1.00 0.00 C ATOM 239 CE2 PHE A 18 7.095 2.904 -4.714 1.00 0.00 C ATOM 240 CZ PHE A 18 8.144 3.838 -4.692 1.00 0.00 C ATOM 0 H PHE A 18 4.150 4.365 -2.345 1.00 0.00 H new ATOM 0 HA PHE A 18 4.071 7.088 -3.418 1.00 0.00 H new ATOM 0 HB2 PHE A 18 3.388 4.312 -4.481 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.781 5.731 -5.431 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.306 6.714 -4.600 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.957 2.630 -4.783 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.664 5.933 -4.667 1.00 0.00 H new ATOM 0 HE2 PHE A 18 7.313 1.846 -4.732 1.00 0.00 H new ATOM 0 HZ PHE A 18 9.169 3.499 -4.698 1.00 0.00 H new ATOM 250 N GLY A 19 1.558 5.940 -2.095 1.00 0.00 N ATOM 251 CA GLY A 19 0.172 6.177 -1.766 1.00 0.00 C ATOM 252 C GLY A 19 -0.811 5.138 -2.316 1.00 0.00 C ATOM 253 O GLY A 19 -1.998 5.195 -1.995 1.00 0.00 O ATOM 0 H GLY A 19 2.069 5.489 -1.336 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.072 6.211 -0.681 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.112 7.159 -2.143 1.00 0.00 H new ATOM 257 N TYR A 20 -0.320 4.148 -3.068 1.00 0.00 N ATOM 258 CA TYR A 20 -1.101 2.975 -3.466 1.00 0.00 C ATOM 259 C TYR A 20 -0.872 1.883 -2.436 1.00 0.00 C ATOM 260 O TYR A 20 -0.304 2.163 -1.390 1.00 0.00 O ATOM 261 CB TYR A 20 -0.718 2.531 -4.881 1.00 0.00 C ATOM 262 CG TYR A 20 -0.959 3.639 -5.885 1.00 0.00 C ATOM 263 CD1 TYR A 20 -2.268 3.914 -6.323 1.00 0.00 C ATOM 264 CD2 TYR A 20 0.078 4.544 -6.178 1.00 0.00 C ATOM 265 CE1 TYR A 20 -2.538 5.098 -7.029 1.00 0.00 C ATOM 266 CE2 TYR A 20 -0.203 5.745 -6.850 1.00 0.00 C ATOM 267 CZ TYR A 20 -1.517 6.033 -7.253 1.00 0.00 C ATOM 268 OH TYR A 20 -1.802 7.211 -7.876 1.00 0.00 O ATOM 0 H TYR A 20 0.637 4.139 -3.420 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.165 3.212 -3.496 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.332 2.239 -4.902 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.299 1.652 -5.159 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.065 3.215 -6.116 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.092 4.315 -5.886 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.534 5.289 -7.400 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.591 6.447 -7.057 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.985 7.747 -7.953 1.00 0.00 H new ATOM 278 N CYS A 21 -1.296 0.649 -2.684 1.00 0.00 N ATOM 279 CA CYS A 21 -1.241 -0.397 -1.671 1.00 0.00 C ATOM 280 C CYS A 21 -1.256 -1.766 -2.336 1.00 0.00 C ATOM 281 O CYS A 21 -1.712 -1.893 -3.473 1.00 0.00 O ATOM 282 CB CYS A 21 -2.409 -0.270 -0.695 1.00 0.00 C ATOM 283 SG CYS A 21 -3.980 -0.888 -1.323 1.00 0.00 S ATOM 0 H CYS A 21 -1.682 0.349 -3.579 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.314 -0.285 -1.108 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.161 -0.808 0.220 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.528 0.779 -0.425 1.00 0.00 H new ATOM 288 N GLY A 22 -0.720 -2.770 -1.645 1.00 0.00 N ATOM 289 CA GLY A 22 -0.569 -4.112 -2.136 1.00 0.00 C ATOM 290 C GLY A 22 0.282 -4.860 -1.122 1.00 0.00 C ATOM 291 O GLY A 22 1.067 -4.266 -0.385 1.00 0.00 O ATOM 0 H GLY A 22 -0.370 -2.653 -0.694 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.541 -4.592 -2.254 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.092 -4.113 -3.116 1.00 0.00 H new ATOM 295 N LYS A 23 0.102 -6.169 -1.038 1.00 0.00 N ATOM 296 CA LYS A 23 0.844 -7.002 -0.106 1.00 0.00 C ATOM 297 C LYS A 23 2.200 -7.348 -0.733 1.00 0.00 C ATOM 298 O LYS A 23 2.387 -8.464 -1.212 1.00 0.00 O ATOM 299 CB LYS A 23 0.022 -8.260 0.227 1.00 0.00 C ATOM 300 CG LYS A 23 0.677 -9.089 1.345 1.00 0.00 C ATOM 301 CD LYS A 23 0.062 -10.493 1.458 1.00 0.00 C ATOM 302 CE LYS A 23 -1.440 -10.490 1.770 1.00 0.00 C ATOM 303 NZ LYS A 23 -1.742 -9.830 3.054 1.00 0.00 N ATOM 0 H LYS A 23 -0.563 -6.684 -1.615 1.00 0.00 H new ATOM 0 HA LYS A 23 1.024 -6.474 0.831 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.983 -7.968 0.532 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.082 -8.874 -0.668 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.746 -9.176 1.152 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.566 -8.567 2.296 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.228 -11.028 0.523 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.584 -11.046 2.239 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.975 -9.982 0.968 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.806 -11.516 1.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.771 -9.822 3.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.281 -10.350 3.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.387 -8.853 3.034 1.00 0.00 H new ATOM 317 N GLY A 24 3.163 -6.419 -0.726 1.00 0.00 N ATOM 318 CA GLY A 24 4.511 -6.767 -1.144 1.00 0.00 C ATOM 319 C GLY A 24 5.540 -5.653 -0.931 1.00 0.00 C ATOM 320 O GLY A 24 5.160 -4.489 -0.784 1.00 0.00 O ATOM 0 H GLY A 24 3.033 -5.448 -0.442 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.832 -7.653 -0.596 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.494 -7.034 -2.201 1.00 0.00 H new ATOM 324 N PRO A 25 6.843 -5.999 -0.937 1.00 0.00 N ATOM 325 CA PRO A 25 7.956 -5.090 -0.678 1.00 0.00 C ATOM 326 C PRO A 25 7.878 -3.774 -1.449 1.00 0.00 C ATOM 327 O PRO A 25 8.144 -2.717 -0.883 1.00 0.00 O ATOM 328 CB PRO A 25 9.223 -5.866 -1.047 1.00 0.00 C ATOM 329 CG PRO A 25 8.828 -7.311 -0.760 1.00 0.00 C ATOM 330 CD PRO A 25 7.356 -7.345 -1.169 1.00 0.00 C ATOM 0 HA PRO A 25 7.940 -4.786 0.369 1.00 0.00 H new ATOM 0 HB2 PRO A 25 9.496 -5.721 -2.092 1.00 0.00 H new ATOM 0 HB3 PRO A 25 10.078 -5.553 -0.448 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.425 -8.016 -1.338 1.00 0.00 H new ATOM 0 HG3 PRO A 25 8.962 -7.566 0.291 1.00 0.00 H new ATOM 0 HD2 PRO A 25 7.248 -7.628 -2.216 1.00 0.00 H new ATOM 0 HD3 PRO A 25 6.805 -8.079 -0.582 1.00 0.00 H new ATOM 338 N LYS A 26 7.503 -3.846 -2.732 1.00 0.00 N ATOM 339 CA LYS A 26 7.347 -2.686 -3.605 1.00 0.00 C ATOM 340 C LYS A 26 6.473 -1.607 -2.958 1.00 0.00 C ATOM 341 O LYS A 26 6.665 -0.419 -3.209 1.00 0.00 O ATOM 342 CB LYS A 26 6.742 -3.120 -4.948 1.00 0.00 C ATOM 343 CG LYS A 26 7.705 -3.998 -5.760 1.00 0.00 C ATOM 344 CD LYS A 26 7.062 -4.541 -7.046 1.00 0.00 C ATOM 345 CE LYS A 26 6.675 -3.423 -8.029 1.00 0.00 C ATOM 346 NZ LYS A 26 6.198 -3.957 -9.323 1.00 0.00 N ATOM 0 H LYS A 26 7.297 -4.730 -3.197 1.00 0.00 H new ATOM 0 HA LYS A 26 8.335 -2.257 -3.773 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.817 -3.668 -4.768 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.481 -2.236 -5.530 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.591 -3.418 -6.017 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.038 -4.833 -5.143 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.756 -5.225 -7.534 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.174 -5.118 -6.789 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.896 -2.804 -7.584 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.536 -2.777 -8.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.949 -3.168 -9.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.949 -4.527 -9.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.360 -4.552 -9.165 1.00 0.00 H new ATOM 360 N TYR A 27 5.507 -2.022 -2.136 1.00 0.00 N ATOM 361 CA TYR A 27 4.673 -1.136 -1.373 1.00 0.00 C ATOM 362 C TYR A 27 5.275 -0.952 0.013 1.00 0.00 C ATOM 363 O TYR A 27 5.545 0.169 0.423 1.00 0.00 O ATOM 364 CB TYR A 27 3.301 -1.775 -1.237 1.00 0.00 C ATOM 365 CG TYR A 27 2.583 -2.038 -2.547 1.00 0.00 C ATOM 366 CD1 TYR A 27 2.829 -3.214 -3.281 1.00 0.00 C ATOM 367 CD2 TYR A 27 1.741 -1.056 -3.086 1.00 0.00 C ATOM 368 CE1 TYR A 27 2.268 -3.373 -4.561 1.00 0.00 C ATOM 369 CE2 TYR A 27 1.204 -1.195 -4.375 1.00 0.00 C ATOM 370 CZ TYR A 27 1.460 -2.361 -5.110 1.00 0.00 C ATOM 371 OH TYR A 27 0.931 -2.523 -6.355 1.00 0.00 O ATOM 0 H TYR A 27 5.290 -3.008 -1.990 1.00 0.00 H new ATOM 0 HA TYR A 27 4.596 -0.168 -1.868 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.408 -2.719 -0.703 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.676 -1.129 -0.621 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.448 -3.993 -2.862 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.502 -0.180 -2.501 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.458 -4.275 -5.124 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.597 -0.408 -4.798 1.00 0.00 H new ATOM 0 HH TYR A 27 0.396 -1.735 -6.588 1.00 0.00 H new ATOM 381 N CYS A 28 5.487 -2.056 0.730 1.00 0.00 N ATOM 382 CA CYS A 28 5.816 -2.048 2.160 1.00 0.00 C ATOM 383 C CYS A 28 7.074 -1.223 2.442 1.00 0.00 C ATOM 384 O CYS A 28 7.138 -0.498 3.440 1.00 0.00 O ATOM 385 CB CYS A 28 6.040 -3.473 2.698 1.00 0.00 C ATOM 386 SG CYS A 28 4.813 -4.767 2.364 1.00 0.00 S ATOM 0 H CYS A 28 5.435 -2.993 0.331 1.00 0.00 H new ATOM 0 HA CYS A 28 4.962 -1.598 2.666 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.995 -3.822 2.306 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.148 -3.399 3.780 1.00 0.00 H new ATOM 391 N GLY A 29 8.044 -1.263 1.531 1.00 0.00 N ATOM 392 CA GLY A 29 9.194 -0.382 1.534 1.00 0.00 C ATOM 393 C GLY A 29 8.766 1.070 1.760 1.00 0.00 C ATOM 394 O GLY A 29 7.697 1.481 1.302 1.00 0.00 O ATOM 0 H GLY A 29 8.046 -1.926 0.756 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.889 -0.687 2.316 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.725 -0.466 0.586 1.00 0.00 H new ATOM 398 N ARG A 30 9.561 1.841 2.501 1.00 0.00 N ATOM 399 CA ARG A 30 9.274 3.242 2.792 1.00 0.00 C ATOM 400 C ARG A 30 10.008 4.158 1.811 1.00 0.00 C ATOM 401 O ARG A 30 9.594 5.298 1.630 1.00 0.00 O ATOM 402 CB ARG A 30 9.638 3.565 4.247 1.00 0.00 C ATOM 403 CG ARG A 30 8.863 2.742 5.291 1.00 0.00 C ATOM 404 CD ARG A 30 7.341 2.946 5.228 1.00 0.00 C ATOM 405 NE ARG A 30 6.712 2.086 4.213 1.00 0.00 N ATOM 406 CZ ARG A 30 5.594 2.360 3.533 1.00 0.00 C ATOM 407 NH1 ARG A 30 4.835 3.417 3.812 1.00 0.00 N ATOM 408 NH2 ARG A 30 5.222 1.558 2.548 1.00 0.00 N ATOM 409 OXT ARG A 30 11.093 3.637 1.174 1.00 0.00 O ATOM 0 H ARG A 30 10.429 1.506 2.919 1.00 0.00 H new ATOM 0 HA ARG A 30 8.206 3.418 2.666 1.00 0.00 H new ATOM 0 HB2 ARG A 30 10.706 3.396 4.388 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.456 4.624 4.428 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.086 1.685 5.146 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.216 3.009 6.287 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.906 2.733 6.204 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.124 3.990 5.004 1.00 0.00 H new ATOM 0 HE ARG A 30 7.172 1.198 4.009 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.100 4.050 4.567 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.988 3.594 3.271 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.786 0.741 2.315 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.371 1.757 2.022 1.00 0.00 H new TER 424 ARG A 30