USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 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+ -160:sc= 1.24 (180deg=1.24) 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+ 179:sc= 0.919 (180deg=0.812) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0308 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= -0.044 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.962 1.515 5.208 1.00 0.00 N ATOM 2 CA LEU A 1 3.736 0.587 4.354 1.00 0.00 C ATOM 3 C LEU A 1 2.935 -0.682 4.095 1.00 0.00 C ATOM 4 O LEU A 1 2.386 -1.285 5.017 1.00 0.00 O ATOM 5 CB LEU A 1 5.068 0.232 5.023 1.00 0.00 C ATOM 6 CG LEU A 1 5.971 -0.733 4.241 1.00 0.00 C ATOM 7 CD1 LEU A 1 6.449 -0.106 2.939 1.00 0.00 C ATOM 8 CD2 LEU A 1 7.154 -1.151 5.097 1.00 0.00 C ATOM 0 H1 LEU A 1 3.340 2.478 5.106 1.00 0.00 H new ATOM 0 H2 LEU A 1 1.963 1.503 4.918 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.037 1.217 6.202 1.00 0.00 H new ATOM 0 HA LEU A 1 3.939 1.080 3.403 1.00 0.00 H new ATOM 0 HB2 LEU A 1 5.621 1.154 5.201 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.858 -0.207 5.998 1.00 0.00 H new ATOM 0 HG LEU A 1 5.387 -1.618 3.989 1.00 0.00 H new ATOM 0 HD11 LEU A 1 7.086 -0.813 2.407 1.00 0.00 H new ATOM 0 HD12 LEU A 1 5.589 0.145 2.319 1.00 0.00 H new ATOM 0 HD13 LEU A 1 7.015 0.800 3.158 1.00 0.00 H new ATOM 0 HD21 LEU A 1 7.788 -1.835 4.533 1.00 0.00 H new ATOM 0 HD22 LEU A 1 7.731 -0.269 5.376 1.00 0.00 H new ATOM 0 HD23 LEU A 1 6.794 -1.649 5.997 1.00 0.00 H new ATOM 22 N CYS A 2 2.869 -1.076 2.837 1.00 0.00 N ATOM 23 CA CYS A 2 2.129 -2.250 2.435 1.00 0.00 C ATOM 24 C CYS A 2 3.075 -3.324 1.920 1.00 0.00 C ATOM 25 O CYS A 2 3.875 -3.075 1.017 1.00 0.00 O ATOM 26 CB CYS A 2 1.133 -1.860 1.350 1.00 0.00 C ATOM 27 SG CYS A 2 0.085 -0.441 1.799 1.00 0.00 S ATOM 0 H CYS A 2 3.328 -0.589 2.067 1.00 0.00 H new ATOM 0 HA CYS A 2 1.594 -2.653 3.295 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.678 -1.624 0.436 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.496 -2.716 1.129 1.00 0.00 H new ATOM 32 N LEU A 3 2.994 -4.508 2.509 1.00 0.00 N ATOM 33 CA LEU A 3 3.843 -5.618 2.106 1.00 0.00 C ATOM 34 C LEU A 3 3.004 -6.819 1.684 1.00 0.00 C ATOM 35 O LEU A 3 3.128 -7.309 0.562 1.00 0.00 O ATOM 36 CB LEU A 3 4.788 -6.006 3.247 1.00 0.00 C ATOM 37 CG LEU A 3 5.759 -4.910 3.698 1.00 0.00 C ATOM 38 CD1 LEU A 3 6.582 -5.379 4.888 1.00 0.00 C ATOM 39 CD2 LEU A 3 6.676 -4.493 2.556 1.00 0.00 C ATOM 0 H LEU A 3 2.348 -4.724 3.268 1.00 0.00 H new ATOM 0 HA LEU A 3 4.437 -5.299 1.250 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.188 -6.312 4.104 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.367 -6.876 2.937 1.00 0.00 H new ATOM 0 HG LEU A 3 5.170 -4.044 4.001 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.265 -4.586 5.193 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.917 -5.624 5.716 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.154 -6.264 4.609 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.356 -3.714 2.901 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.252 -5.355 2.219 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.077 -4.111 1.729 1.00 0.00 H new ATOM 51 N SER A 4 2.134 -7.274 2.572 1.00 0.00 N ATOM 52 CA SER A 4 1.307 -8.441 2.304 1.00 0.00 C ATOM 53 C SER A 4 -0.073 -8.026 1.801 1.00 0.00 C ATOM 54 O SER A 4 -1.097 -8.565 2.222 1.00 0.00 O ATOM 55 CB SER A 4 1.182 -9.286 3.567 1.00 0.00 C ATOM 56 OG SER A 4 2.462 -9.673 4.044 1.00 0.00 O ATOM 0 H SER A 4 1.982 -6.851 3.488 1.00 0.00 H new ATOM 0 HA SER A 4 1.784 -9.034 1.524 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.658 -8.721 4.337 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.583 -10.173 3.359 1.00 0.00 H new ATOM 0 HG SER A 4 2.359 -10.213 4.856 1.00 0.00 H new ATOM 62 N CYS A 5 -0.088 -7.059 0.901 1.00 0.00 N ATOM 63 CA CYS A 5 -1.324 -6.565 0.325 1.00 0.00 C ATOM 64 C CYS A 5 -1.069 -5.945 -1.037 1.00 0.00 C ATOM 65 O CYS A 5 0.034 -5.479 -1.323 1.00 0.00 O ATOM 66 CB CYS A 5 -1.967 -5.545 1.257 1.00 0.00 C ATOM 67 SG CYS A 5 -0.793 -4.412 2.054 1.00 0.00 S ATOM 0 H CYS A 5 0.751 -6.597 0.551 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.006 -7.406 0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.691 -4.959 0.691 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.522 -6.077 2.030 1.00 0.00 H new ATOM 72 N ARG A 6 -2.093 -5.943 -1.872 1.00 0.00 N ATOM 73 CA ARG A 6 -1.974 -5.432 -3.226 1.00 0.00 C ATOM 74 C ARG A 6 -2.324 -3.956 -3.259 1.00 0.00 C ATOM 75 O ARG A 6 -3.179 -3.494 -2.500 1.00 0.00 O ATOM 76 CB ARG A 6 -2.889 -6.211 -4.169 1.00 0.00 C ATOM 77 CG ARG A 6 -2.614 -7.705 -4.183 1.00 0.00 C ATOM 78 CD ARG A 6 -3.415 -8.414 -5.262 1.00 0.00 C ATOM 79 NE ARG A 6 -2.935 -8.083 -6.604 1.00 0.00 N ATOM 80 CZ ARG A 6 -3.483 -8.544 -7.726 1.00 0.00 C ATOM 81 NH1 ARG A 6 -4.553 -9.328 -7.675 1.00 0.00 N1+ ATOM 82 NH2 ARG A 6 -2.958 -8.221 -8.900 1.00 0.00 N ATOM 0 H ARG A 6 -3.022 -6.292 -1.634 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.943 -5.557 -3.558 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -3.926 -6.043 -3.877 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.775 -5.819 -5.180 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.550 -7.878 -4.347 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.860 -8.129 -3.209 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.354 -9.492 -5.110 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.466 -8.139 -5.174 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.131 -7.461 -6.685 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.959 -9.579 -6.773 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.970 -9.679 -8.537 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.135 -7.620 -8.943 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.377 -8.574 -9.760 1.00 0.00 H new ATOM 96 N GLY A 7 -1.663 -3.219 -4.131 1.00 0.00 N ATOM 97 CA GLY A 7 -1.883 -1.795 -4.196 1.00 0.00 C ATOM 98 C GLY A 7 -1.383 -1.189 -5.482 1.00 0.00 C ATOM 99 O GLY A 7 -1.060 -1.906 -6.430 1.00 0.00 O ATOM 0 H GLY A 7 -0.978 -3.581 -4.795 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.949 -1.591 -4.093 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.383 -1.315 -3.354 1.00 0.00 H new ATOM 103 N GLY A 8 -1.323 0.132 -5.512 1.00 0.00 N ATOM 104 CA GLY A 8 -0.890 0.835 -6.700 1.00 0.00 C ATOM 105 C GLY A 8 0.615 0.859 -6.863 1.00 0.00 C ATOM 106 O GLY A 8 1.290 -0.156 -6.677 1.00 0.00 O ATOM 0 H GLY A 8 -1.569 0.735 -4.727 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.336 0.364 -7.576 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.262 1.859 -6.664 1.00 0.00 H new ATOM 110 N ASP A 9 1.137 2.028 -7.201 1.00 0.00 N ATOM 111 CA ASP A 9 2.563 2.201 -7.453 1.00 0.00 C ATOM 112 C ASP A 9 3.369 1.997 -6.176 1.00 0.00 C ATOM 113 O ASP A 9 2.818 2.085 -5.079 1.00 0.00 O ATOM 114 CB ASP A 9 2.827 3.597 -8.033 1.00 0.00 C ATOM 115 CG ASP A 9 4.290 3.850 -8.339 1.00 0.00 C ATOM 116 OD1 ASP A 9 4.918 4.664 -7.631 1.00 0.00 O ATOM 117 OD2 ASP A 9 4.820 3.230 -9.284 1.00 0.00 O1- ATOM 0 H ASP A 9 0.589 2.881 -7.309 1.00 0.00 H new ATOM 0 HA ASP A 9 2.879 1.450 -8.177 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.245 3.720 -8.946 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.475 4.349 -7.327 1.00 0.00 H new ATOM 122 N TYR A 10 4.656 1.702 -6.318 1.00 0.00 N ATOM 123 CA TYR A 10 5.538 1.506 -5.175 1.00 0.00 C ATOM 124 C TYR A 10 5.377 2.629 -4.158 1.00 0.00 C ATOM 125 O TYR A 10 5.173 2.377 -2.972 1.00 0.00 O ATOM 126 CB TYR A 10 6.991 1.434 -5.636 1.00 0.00 C ATOM 127 CG TYR A 10 7.980 1.320 -4.501 1.00 0.00 C ATOM 128 CD1 TYR A 10 8.717 2.421 -4.086 1.00 0.00 C ATOM 129 CD2 TYR A 10 8.171 0.114 -3.844 1.00 0.00 C ATOM 130 CE1 TYR A 10 9.617 2.323 -3.044 1.00 0.00 C ATOM 131 CE2 TYR A 10 9.069 0.007 -2.801 1.00 0.00 C ATOM 132 CZ TYR A 10 9.791 1.114 -2.407 1.00 0.00 C ATOM 133 OH TYR A 10 10.684 1.014 -1.363 1.00 0.00 O ATOM 0 H TYR A 10 5.115 1.593 -7.223 1.00 0.00 H new ATOM 0 HA TYR A 10 5.263 0.566 -4.697 1.00 0.00 H new ATOM 0 HB2 TYR A 10 7.111 0.577 -6.299 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.223 2.324 -6.221 1.00 0.00 H new ATOM 0 HD1 TYR A 10 8.584 3.369 -4.586 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.609 -0.755 -4.153 1.00 0.00 H new ATOM 0 HE1 TYR A 10 10.181 3.189 -2.730 1.00 0.00 H new ATOM 0 HE2 TYR A 10 9.205 -0.938 -2.296 1.00 0.00 H new ATOM 0 HH TYR A 10 10.687 0.095 -1.022 1.00 0.00 H new ATOM 143 N ASP A 11 5.441 3.865 -4.640 1.00 0.00 N ATOM 144 CA ASP A 11 5.322 5.040 -3.780 1.00 0.00 C ATOM 145 C ASP A 11 4.029 4.990 -2.971 1.00 0.00 C ATOM 146 O ASP A 11 3.992 5.380 -1.802 1.00 0.00 O ATOM 147 CB ASP A 11 5.360 6.308 -4.633 1.00 0.00 C ATOM 148 CG ASP A 11 5.305 7.579 -3.808 1.00 0.00 C ATOM 149 OD1 ASP A 11 4.188 8.050 -3.503 1.00 0.00 O ATOM 150 OD2 ASP A 11 6.376 8.122 -3.469 1.00 0.00 O1- ATOM 0 H ASP A 11 5.575 4.081 -5.628 1.00 0.00 H new ATOM 0 HA ASP A 11 6.160 5.049 -3.083 1.00 0.00 H new ATOM 0 HB2 ASP A 11 6.271 6.309 -5.232 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.521 6.296 -5.329 1.00 0.00 H new ATOM 155 N CYS A 12 2.980 4.474 -3.598 1.00 0.00 N ATOM 156 CA CYS A 12 1.682 4.335 -2.957 1.00 0.00 C ATOM 157 C CYS A 12 1.721 3.236 -1.901 1.00 0.00 C ATOM 158 O CYS A 12 1.029 3.307 -0.890 1.00 0.00 O ATOM 159 CB CYS A 12 0.616 4.021 -4.012 1.00 0.00 C ATOM 160 SG CYS A 12 -1.003 3.508 -3.341 1.00 0.00 S ATOM 0 H CYS A 12 3.006 4.141 -4.562 1.00 0.00 H new ATOM 0 HA CYS A 12 1.431 5.274 -2.463 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.471 4.904 -4.635 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.991 3.230 -4.662 1.00 0.00 H new ATOM 165 N ARG A 13 2.558 2.234 -2.129 1.00 0.00 N ATOM 166 CA ARG A 13 2.660 1.104 -1.218 1.00 0.00 C ATOM 167 C ARG A 13 3.523 1.463 -0.017 1.00 0.00 C ATOM 168 O ARG A 13 3.420 0.851 1.041 1.00 0.00 O ATOM 169 CB ARG A 13 3.244 -0.113 -1.939 1.00 0.00 C ATOM 170 CG ARG A 13 2.482 -0.492 -3.198 1.00 0.00 C ATOM 171 CD ARG A 13 3.022 -1.770 -3.819 1.00 0.00 C ATOM 172 NE ARG A 13 2.351 -2.090 -5.076 1.00 0.00 N ATOM 173 CZ ARG A 13 2.208 -3.323 -5.555 1.00 0.00 C ATOM 174 NH1 ARG A 13 2.684 -4.362 -4.881 1.00 0.00 N1+ ATOM 175 NH2 ARG A 13 1.590 -3.513 -6.710 1.00 0.00 N ATOM 0 H ARG A 13 3.177 2.181 -2.938 1.00 0.00 H new ATOM 0 HA ARG A 13 1.658 0.856 -0.867 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.282 0.092 -2.200 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.249 -0.963 -1.256 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.426 -0.621 -2.959 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.548 0.320 -3.922 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.092 -1.664 -3.996 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.895 -2.596 -3.119 1.00 0.00 H new ATOM 0 HE ARG A 13 1.967 -1.319 -5.622 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.162 -4.217 -3.992 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.572 -5.305 -5.252 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.225 -2.715 -7.230 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.479 -4.457 -7.080 1.00 0.00 H new ATOM 189 N VAL A 14 4.368 2.465 -0.182 1.00 0.00 N ATOM 190 CA VAL A 14 5.255 2.889 0.884 1.00 0.00 C ATOM 191 C VAL A 14 4.511 3.749 1.896 1.00 0.00 C ATOM 192 O VAL A 14 4.573 3.503 3.102 1.00 0.00 O ATOM 193 CB VAL A 14 6.460 3.672 0.333 1.00 0.00 C ATOM 194 CG1 VAL A 14 7.353 4.162 1.462 1.00 0.00 C ATOM 195 CG2 VAL A 14 7.254 2.807 -0.626 1.00 0.00 C ATOM 0 H VAL A 14 4.458 3.000 -1.046 1.00 0.00 H new ATOM 0 HA VAL A 14 5.621 1.989 1.378 1.00 0.00 H new ATOM 0 HB VAL A 14 6.083 4.542 -0.205 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.197 4.712 1.046 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.782 4.817 2.120 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.721 3.308 2.031 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.103 3.373 -1.008 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.614 1.921 -0.104 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.616 2.505 -1.456 1.00 0.00 H new ATOM 205 N LYS A 15 3.790 4.738 1.397 1.00 0.00 N ATOM 206 CA LYS A 15 3.079 5.672 2.261 1.00 0.00 C ATOM 207 C LYS A 15 1.631 5.245 2.466 1.00 0.00 C ATOM 208 O LYS A 15 0.835 5.980 3.044 1.00 0.00 O ATOM 209 CB LYS A 15 3.124 7.079 1.670 1.00 0.00 C ATOM 210 CG LYS A 15 2.490 7.182 0.294 1.00 0.00 C ATOM 211 CD LYS A 15 2.331 8.628 -0.150 1.00 0.00 C ATOM 212 CE LYS A 15 3.652 9.387 -0.113 1.00 0.00 C ATOM 213 NZ LYS A 15 4.681 8.768 -0.989 1.00 0.00 N1+ ATOM 0 H LYS A 15 3.680 4.917 0.399 1.00 0.00 H new ATOM 0 HA LYS A 15 3.576 5.671 3.231 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.615 7.765 2.347 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.162 7.405 1.608 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.104 6.645 -0.430 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.514 6.697 0.307 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.927 8.654 -1.162 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.608 9.128 0.495 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.485 10.418 -0.424 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.022 9.419 0.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.557 9.327 -0.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.873 7.798 -0.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.334 8.745 -1.969 1.00 0.00 H new ATOM 227 N GLY A 16 1.296 4.063 1.981 1.00 0.00 N ATOM 228 CA GLY A 16 -0.058 3.581 2.105 1.00 0.00 C ATOM 229 C GLY A 16 -0.251 2.690 3.309 1.00 0.00 C ATOM 230 O GLY A 16 0.703 2.092 3.811 1.00 0.00 O ATOM 0 H GLY A 16 1.938 3.429 1.504 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.737 4.431 2.174 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.327 3.030 1.204 1.00 0.00 H new ATOM 234 N THR A 17 -1.485 2.612 3.773 1.00 0.00 N ATOM 235 CA THR A 17 -1.839 1.745 4.877 1.00 0.00 C ATOM 236 C THR A 17 -2.332 0.406 4.357 1.00 0.00 C ATOM 237 O THR A 17 -3.175 0.348 3.461 1.00 0.00 O ATOM 238 CB THR A 17 -2.924 2.382 5.759 1.00 0.00 C ATOM 239 OG1 THR A 17 -3.933 2.985 4.933 1.00 0.00 O ATOM 240 CG2 THR A 17 -2.327 3.425 6.692 1.00 0.00 C ATOM 0 H THR A 17 -2.267 3.147 3.395 1.00 0.00 H new ATOM 0 HA THR A 17 -0.944 1.595 5.481 1.00 0.00 H new ATOM 0 HB THR A 17 -3.374 1.598 6.367 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.623 3.388 5.501 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.117 3.860 7.305 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.585 2.954 7.337 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.851 4.209 6.104 1.00 0.00 H new ATOM 248 N CYS A 18 -1.798 -0.663 4.907 1.00 0.00 N ATOM 249 CA CYS A 18 -2.161 -1.998 4.474 1.00 0.00 C ATOM 250 C CYS A 18 -3.388 -2.484 5.229 1.00 0.00 C ATOM 251 O CYS A 18 -3.323 -2.748 6.432 1.00 0.00 O ATOM 252 CB CYS A 18 -0.986 -2.947 4.698 1.00 0.00 C ATOM 253 SG CYS A 18 -1.238 -4.614 4.022 1.00 0.00 S ATOM 0 H CYS A 18 -1.108 -0.635 5.658 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.401 -1.975 3.411 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.093 -2.515 4.246 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.796 -3.026 5.768 1.00 0.00 H new ATOM 258 N GLU A 19 -4.511 -2.584 4.530 1.00 0.00 N ATOM 259 CA GLU A 19 -5.751 -3.035 5.142 1.00 0.00 C ATOM 260 C GLU A 19 -6.486 -4.023 4.250 1.00 0.00 C ATOM 261 O GLU A 19 -6.751 -3.737 3.082 1.00 0.00 O ATOM 262 CB GLU A 19 -6.679 -1.857 5.435 1.00 0.00 C ATOM 263 CG GLU A 19 -6.141 -0.870 6.455 1.00 0.00 C ATOM 264 CD GLU A 19 -7.177 0.157 6.854 1.00 0.00 C ATOM 265 OE1 GLU A 19 -7.883 -0.069 7.856 1.00 0.00 O ATOM 266 OE2 GLU A 19 -7.300 1.190 6.164 1.00 0.00 O1- ATOM 0 H GLU A 19 -4.587 -2.358 3.538 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.479 -3.528 6.075 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.877 -1.326 4.504 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.634 -2.243 5.791 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.807 -1.410 7.341 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -5.268 -0.363 6.043 1.00 0.00 H new ATOM 273 N ASN A 20 -6.810 -5.180 4.817 1.00 0.00 N ATOM 274 CA ASN A 20 -7.652 -6.183 4.161 1.00 0.00 C ATOM 275 C ASN A 20 -7.095 -6.598 2.804 1.00 0.00 C ATOM 276 O ASN A 20 -7.841 -6.753 1.835 1.00 0.00 O ATOM 277 CB ASN A 20 -9.079 -5.656 3.996 1.00 0.00 C ATOM 278 CG ASN A 20 -9.741 -5.335 5.320 1.00 0.00 C ATOM 279 OD1 ASN A 20 -9.626 -4.219 5.828 1.00 0.00 O ATOM 280 ND2 ASN A 20 -10.442 -6.304 5.886 1.00 0.00 N ATOM 0 H ASN A 20 -6.496 -5.453 5.748 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.661 -7.065 4.802 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.061 -4.759 3.377 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.677 -6.398 3.466 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -10.912 -6.140 6.776 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.512 -7.215 5.432 1.00 0.00 H new ATOM 287 N GLY A 21 -5.784 -6.763 2.739 1.00 0.00 N ATOM 288 CA GLY A 21 -5.147 -7.189 1.508 1.00 0.00 C ATOM 289 C GLY A 21 -5.042 -6.077 0.485 1.00 0.00 C ATOM 290 O GLY A 21 -4.627 -6.306 -0.651 1.00 0.00 O ATOM 0 H GLY A 21 -5.145 -6.609 3.519 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.149 -7.565 1.732 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.711 -8.018 1.080 1.00 0.00 H new ATOM 294 N LYS A 22 -5.388 -4.862 0.890 1.00 0.00 N ATOM 295 CA LYS A 22 -5.357 -3.721 -0.009 1.00 0.00 C ATOM 296 C LYS A 22 -4.536 -2.584 0.575 1.00 0.00 C ATOM 297 O LYS A 22 -4.642 -2.265 1.758 1.00 0.00 O ATOM 298 CB LYS A 22 -6.776 -3.233 -0.308 1.00 0.00 C ATOM 299 CG LYS A 22 -7.570 -4.153 -1.227 1.00 0.00 C ATOM 300 CD LYS A 22 -7.024 -4.144 -2.649 1.00 0.00 C ATOM 301 CE LYS A 22 -7.204 -2.785 -3.315 1.00 0.00 C ATOM 302 NZ LYS A 22 -6.719 -2.784 -4.720 1.00 0.00 N1+ ATOM 0 H LYS A 22 -5.694 -4.643 1.838 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.888 -4.045 -0.938 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.316 -3.122 0.632 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.720 -2.244 -0.762 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.543 -5.169 -0.834 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.615 -3.842 -1.237 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.966 -4.404 -2.634 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.532 -4.908 -3.238 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.258 -2.509 -3.295 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.665 -2.028 -2.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.860 -1.841 -5.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.707 -3.022 -4.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.250 -3.488 -5.271 1.00 0.00 H new ATOM 316 N CYS A 23 -3.708 -1.993 -0.261 1.00 0.00 N ATOM 317 CA CYS A 23 -2.919 -0.842 0.131 1.00 0.00 C ATOM 318 C CYS A 23 -3.707 0.435 -0.115 1.00 0.00 C ATOM 319 O CYS A 23 -4.264 0.631 -1.197 1.00 0.00 O ATOM 320 CB CYS A 23 -1.614 -0.801 -0.653 1.00 0.00 C ATOM 321 SG CYS A 23 -0.400 0.376 0.011 1.00 0.00 S ATOM 0 H CYS A 23 -3.563 -2.294 -1.225 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.688 -0.923 1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.174 -1.798 -0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.831 -0.540 -1.689 1.00 0.00 H new ATOM 326 N VAL A 24 -3.769 1.289 0.891 1.00 0.00 N ATOM 327 CA VAL A 24 -4.518 2.529 0.792 1.00 0.00 C ATOM 328 C VAL A 24 -3.604 3.728 1.005 1.00 0.00 C ATOM 329 O VAL A 24 -3.231 4.040 2.133 1.00 0.00 O ATOM 330 CB VAL A 24 -5.652 2.578 1.834 1.00 0.00 C ATOM 331 CG1 VAL A 24 -6.610 3.716 1.528 1.00 0.00 C ATOM 332 CG2 VAL A 24 -6.391 1.250 1.898 1.00 0.00 C ATOM 0 H VAL A 24 -3.308 1.146 1.789 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.948 2.568 -0.209 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.207 2.760 2.812 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.404 3.734 2.275 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -6.070 4.662 1.550 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -7.045 3.569 0.539 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.186 1.312 2.641 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -6.823 1.026 0.922 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.695 0.459 2.177 1.00 0.00 H new ATOM 342 N CYS A 25 -3.242 4.398 -0.074 1.00 0.00 N ATOM 343 CA CYS A 25 -2.370 5.559 0.015 1.00 0.00 C ATOM 344 C CYS A 25 -3.175 6.848 -0.109 1.00 0.00 C ATOM 345 O CYS A 25 -2.995 7.631 -1.044 1.00 0.00 O ATOM 346 CB CYS A 25 -1.276 5.493 -1.055 1.00 0.00 C ATOM 347 SG CYS A 25 -1.888 5.241 -2.756 1.00 0.00 S ATOM 0 H CYS A 25 -3.537 4.160 -1.021 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.889 5.554 0.993 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.700 6.418 -1.024 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.591 4.682 -0.806 1.00 0.00 H new ATOM 352 N GLY A 26 -4.065 7.062 0.846 1.00 0.00 N ATOM 353 CA GLY A 26 -4.917 8.232 0.820 1.00 0.00 C ATOM 354 C GLY A 26 -5.422 8.601 2.200 1.00 0.00 C ATOM 355 O GLY A 26 -4.754 8.333 3.201 1.00 0.00 O ATOM 0 H GLY A 26 -4.213 6.443 1.643 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.365 9.073 0.400 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.766 8.047 0.161 1.00 0.00 H new ATOM 359 N SER A 27 -6.593 9.217 2.259 1.00 0.00 N ATOM 360 CA SER A 27 -7.194 9.614 3.523 1.00 0.00 C ATOM 361 C SER A 27 -8.714 9.666 3.384 1.00 0.00 C ATOM 362 O SER A 27 -9.382 8.678 3.760 1.00 0.00 O ATOM 363 CB SER A 27 -6.654 10.977 3.970 1.00 0.00 C ATOM 364 OG SER A 27 -5.243 10.943 4.113 1.00 0.00 O ATOM 365 OXT SER A 27 -9.230 10.681 2.869 1.00 0.00 O1- ATOM 0 H SER A 27 -7.150 9.454 1.438 1.00 0.00 H new ATOM 0 HA SER A 27 -6.933 8.876 4.281 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.931 11.739 3.241 1.00 0.00 H new ATOM 0 HB3 SER A 27 -7.112 11.261 4.917 1.00 0.00 H new ATOM 0 HG SER A 27 -4.922 11.824 4.397 1.00 0.00 H new TER 371 SER A 27