USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 SER H1 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD NoAdj-H: A 1 SER H3 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Set 1.1: A 14 LYS NZ :NH3+ -138:sc= 1.5 (180deg=0.887) USER MOD Set 1.2: A 32 TYR OH : rot 180:sc= 0.385 USER MOD Single : A 1 SER N :NH3+ -97:sc= -1.43 (180deg=-5.84!) USER MOD Single : A 1 SER OG : rot 180:sc= -0.0553 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.118 USER MOD Single : A 30 ASN : amide:sc= -3.93! C(o=-3.9!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.134 11.554 1.580 1.00 0.00 N ATOM 2 CA SER A 1 0.851 12.197 2.901 1.00 0.00 C ATOM 3 C SER A 1 2.179 12.406 3.645 1.00 0.00 C ATOM 4 O SER A 1 2.998 13.194 3.214 1.00 0.00 O ATOM 5 CB SER A 1 -0.151 11.284 3.698 1.00 0.00 C ATOM 6 OG SER A 1 -0.447 12.025 4.873 1.00 0.00 O ATOM 0 H2 SER A 1 1.173 12.284 0.840 1.00 0.00 H new ATOM 0 HA SER A 1 0.385 13.175 2.780 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.052 11.082 3.118 1.00 0.00 H new ATOM 0 HB3 SER A 1 0.296 10.319 3.939 1.00 0.00 H new ATOM 0 HG SER A 1 -1.075 11.519 5.430 1.00 0.00 H new ATOM 12 N GLY A 2 2.351 11.704 4.728 1.00 0.00 N ATOM 13 CA GLY A 2 3.595 11.808 5.551 1.00 0.00 C ATOM 14 C GLY A 2 3.348 12.729 6.747 1.00 0.00 C ATOM 15 O GLY A 2 3.436 13.936 6.627 1.00 0.00 O ATOM 0 H GLY A 2 1.664 11.043 5.090 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.897 10.820 5.897 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.413 12.196 4.944 1.00 0.00 H new ATOM 19 N SER A 3 3.045 12.120 7.865 1.00 0.00 N ATOM 20 CA SER A 3 2.777 12.885 9.123 1.00 0.00 C ATOM 21 C SER A 3 4.114 13.066 9.858 1.00 0.00 C ATOM 22 O SER A 3 4.995 13.731 9.348 1.00 0.00 O ATOM 23 CB SER A 3 1.752 12.075 9.955 1.00 0.00 C ATOM 24 OG SER A 3 0.610 11.994 9.114 1.00 0.00 O ATOM 0 H SER A 3 2.971 11.107 7.962 1.00 0.00 H new ATOM 0 HA SER A 3 2.359 13.874 8.934 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.134 11.085 10.205 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.520 12.573 10.896 1.00 0.00 H new ATOM 0 HG SER A 3 -0.096 11.489 9.569 1.00 0.00 H new ATOM 30 N ASP A 4 4.236 12.479 11.022 1.00 0.00 N ATOM 31 CA ASP A 4 5.500 12.587 11.821 1.00 0.00 C ATOM 32 C ASP A 4 6.672 11.960 11.043 1.00 0.00 C ATOM 33 O ASP A 4 7.823 12.253 11.302 1.00 0.00 O ATOM 34 CB ASP A 4 5.302 11.854 13.157 1.00 0.00 C ATOM 35 CG ASP A 4 4.121 12.488 13.912 1.00 0.00 C ATOM 36 OD1 ASP A 4 3.013 12.041 13.661 1.00 0.00 O ATOM 37 OD2 ASP A 4 4.392 13.384 14.696 1.00 0.00 O ATOM 0 H ASP A 4 3.504 11.921 11.461 1.00 0.00 H new ATOM 0 HA ASP A 4 5.731 13.636 12.006 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.110 10.796 12.980 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.209 11.917 13.758 1.00 0.00 H new ATOM 42 N GLY A 5 6.317 11.111 10.109 1.00 0.00 N ATOM 43 CA GLY A 5 7.314 10.407 9.251 1.00 0.00 C ATOM 44 C GLY A 5 6.625 9.984 7.948 1.00 0.00 C ATOM 45 O GLY A 5 5.436 9.726 7.934 1.00 0.00 O ATOM 0 H GLY A 5 5.347 10.872 9.902 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.159 11.062 9.037 1.00 0.00 H new ATOM 0 HA3 GLY A 5 7.711 9.534 9.770 1.00 0.00 H new ATOM 49 N GLY A 6 7.395 9.925 6.890 1.00 0.00 N ATOM 50 CA GLY A 6 6.829 9.524 5.568 1.00 0.00 C ATOM 51 C GLY A 6 7.880 9.637 4.464 1.00 0.00 C ATOM 52 O GLY A 6 8.018 10.673 3.843 1.00 0.00 O ATOM 0 H GLY A 6 8.393 10.138 6.886 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.462 8.499 5.622 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.975 10.157 5.327 1.00 0.00 H new ATOM 56 N VAL A 7 8.589 8.555 4.262 1.00 0.00 N ATOM 57 CA VAL A 7 9.658 8.501 3.214 1.00 0.00 C ATOM 58 C VAL A 7 9.003 7.916 1.945 1.00 0.00 C ATOM 59 O VAL A 7 9.500 7.004 1.313 1.00 0.00 O ATOM 60 CB VAL A 7 10.802 7.597 3.737 1.00 0.00 C ATOM 61 CG1 VAL A 7 12.032 7.662 2.798 1.00 0.00 C ATOM 62 CG2 VAL A 7 11.236 8.040 5.156 1.00 0.00 C ATOM 0 H VAL A 7 8.471 7.690 4.789 1.00 0.00 H new ATOM 0 HA VAL A 7 10.080 9.480 2.987 1.00 0.00 H new ATOM 0 HB VAL A 7 10.425 6.575 3.768 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.821 7.019 3.187 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.747 7.325 1.801 1.00 0.00 H new ATOM 0 HG13 VAL A 7 12.394 8.689 2.744 1.00 0.00 H new ATOM 0 HG21 VAL A 7 12.040 7.394 5.509 1.00 0.00 H new ATOM 0 HG22 VAL A 7 11.586 9.072 5.124 1.00 0.00 H new ATOM 0 HG23 VAL A 7 10.387 7.966 5.836 1.00 0.00 H new ATOM 72 N CYS A 8 7.873 8.489 1.627 1.00 0.00 N ATOM 73 CA CYS A 8 7.084 8.062 0.432 1.00 0.00 C ATOM 74 C CYS A 8 7.506 8.851 -0.826 1.00 0.00 C ATOM 75 O CYS A 8 7.775 10.032 -0.725 1.00 0.00 O ATOM 76 CB CYS A 8 5.605 8.306 0.703 1.00 0.00 C ATOM 77 SG CYS A 8 4.435 7.717 -0.545 1.00 0.00 S ATOM 0 H CYS A 8 7.454 9.253 2.157 1.00 0.00 H new ATOM 0 HA CYS A 8 7.272 7.003 0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.352 7.836 1.653 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.456 9.378 0.828 1.00 0.00 H new ATOM 82 N PRO A 9 7.556 8.200 -1.970 1.00 0.00 N ATOM 83 CA PRO A 9 7.608 8.895 -3.288 1.00 0.00 C ATOM 84 C PRO A 9 6.215 9.454 -3.620 1.00 0.00 C ATOM 85 O PRO A 9 5.219 8.978 -3.108 1.00 0.00 O ATOM 86 CB PRO A 9 8.070 7.844 -4.290 1.00 0.00 C ATOM 87 CG PRO A 9 7.887 6.472 -3.612 1.00 0.00 C ATOM 88 CD PRO A 9 7.578 6.715 -2.120 1.00 0.00 C ATOM 0 HA PRO A 9 8.292 9.744 -3.299 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.486 7.902 -5.208 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.113 8.004 -4.565 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.075 5.919 -4.084 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.789 5.870 -3.721 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.621 6.275 -1.838 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.337 6.264 -1.481 1.00 0.00 H new ATOM 96 N LYS A 10 6.190 10.449 -4.469 1.00 0.00 N ATOM 97 CA LYS A 10 4.895 11.081 -4.874 1.00 0.00 C ATOM 98 C LYS A 10 4.221 10.203 -5.942 1.00 0.00 C ATOM 99 O LYS A 10 4.332 10.452 -7.128 1.00 0.00 O ATOM 100 CB LYS A 10 5.196 12.494 -5.420 1.00 0.00 C ATOM 101 CG LYS A 10 5.875 13.335 -4.308 1.00 0.00 C ATOM 102 CD LYS A 10 6.137 14.783 -4.792 1.00 0.00 C ATOM 103 CE LYS A 10 7.161 14.805 -5.946 1.00 0.00 C ATOM 104 NZ LYS A 10 7.430 16.213 -6.352 1.00 0.00 N ATOM 0 H LYS A 10 7.018 10.855 -4.904 1.00 0.00 H new ATOM 0 HA LYS A 10 4.216 11.166 -4.025 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.846 12.429 -6.292 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.274 12.976 -5.745 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.241 13.353 -3.422 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.816 12.869 -4.017 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.202 15.234 -5.123 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.506 15.386 -3.962 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.087 14.324 -5.632 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.779 14.238 -6.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.120 16.224 -7.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.545 16.658 -6.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.813 16.741 -5.542 1.00 0.00 H new ATOM 118 N ILE A 11 3.539 9.191 -5.467 1.00 0.00 N ATOM 119 CA ILE A 11 2.824 8.238 -6.375 1.00 0.00 C ATOM 120 C ILE A 11 1.327 8.568 -6.421 1.00 0.00 C ATOM 121 O ILE A 11 0.788 9.202 -5.534 1.00 0.00 O ATOM 122 CB ILE A 11 3.057 6.793 -5.847 1.00 0.00 C ATOM 123 CG1 ILE A 11 4.574 6.507 -5.667 1.00 0.00 C ATOM 124 CG2 ILE A 11 2.456 5.736 -6.805 1.00 0.00 C ATOM 125 CD1 ILE A 11 5.386 6.697 -6.971 1.00 0.00 C ATOM 0 H ILE A 11 3.445 8.981 -4.473 1.00 0.00 H new ATOM 0 HA ILE A 11 3.211 8.324 -7.390 1.00 0.00 H new ATOM 0 HB ILE A 11 2.555 6.722 -4.882 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.974 7.168 -4.898 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.705 5.486 -5.310 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.637 4.738 -6.405 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.383 5.900 -6.900 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.925 5.825 -7.785 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.437 6.482 -6.779 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.010 6.017 -7.736 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.283 7.725 -7.317 1.00 0.00 H new ATOM 137 N LEU A 12 0.722 8.104 -7.483 1.00 0.00 N ATOM 138 CA LEU A 12 -0.743 8.319 -7.721 1.00 0.00 C ATOM 139 C LEU A 12 -1.512 6.990 -7.641 1.00 0.00 C ATOM 140 O LEU A 12 -2.464 6.760 -8.361 1.00 0.00 O ATOM 141 CB LEU A 12 -0.921 8.968 -9.119 1.00 0.00 C ATOM 142 CG LEU A 12 -0.150 10.316 -9.221 1.00 0.00 C ATOM 143 CD1 LEU A 12 -0.305 10.871 -10.652 1.00 0.00 C ATOM 144 CD2 LEU A 12 -0.717 11.353 -8.223 1.00 0.00 C ATOM 0 H LEU A 12 1.191 7.571 -8.215 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.147 8.976 -6.951 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.563 8.283 -9.888 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.980 9.138 -9.311 1.00 0.00 H new ATOM 0 HG LEU A 12 0.899 10.137 -8.985 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.231 11.816 -10.736 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.105 10.157 -11.366 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.361 11.033 -10.867 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.162 12.287 -8.314 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.769 11.534 -8.444 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.621 10.971 -7.207 1.00 0.00 H new ATOM 156 N LYS A 13 -1.055 6.155 -6.743 1.00 0.00 N ATOM 157 CA LYS A 13 -1.682 4.815 -6.523 1.00 0.00 C ATOM 158 C LYS A 13 -2.753 4.987 -5.450 1.00 0.00 C ATOM 159 O LYS A 13 -2.439 5.421 -4.361 1.00 0.00 O ATOM 160 CB LYS A 13 -0.610 3.812 -6.039 1.00 0.00 C ATOM 161 CG LYS A 13 0.219 3.237 -7.210 1.00 0.00 C ATOM 162 CD LYS A 13 -0.387 1.901 -7.720 1.00 0.00 C ATOM 163 CE LYS A 13 -1.796 2.088 -8.315 1.00 0.00 C ATOM 164 NZ LYS A 13 -2.274 0.797 -8.881 1.00 0.00 N ATOM 0 H LYS A 13 -0.256 6.350 -6.140 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.118 4.433 -7.446 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.056 4.307 -5.332 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.094 2.996 -5.503 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.252 3.960 -8.025 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.247 3.074 -6.886 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.270 1.472 -8.476 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.434 1.188 -6.897 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.484 2.436 -7.544 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.775 2.852 -9.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.225 0.925 -9.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.622 0.483 -9.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.309 0.080 -8.129 1.00 0.00 H new ATOM 178 N LYS A 14 -3.978 4.646 -5.772 1.00 0.00 N ATOM 179 CA LYS A 14 -5.074 4.788 -4.769 1.00 0.00 C ATOM 180 C LYS A 14 -4.725 4.116 -3.442 1.00 0.00 C ATOM 181 O LYS A 14 -4.046 3.108 -3.387 1.00 0.00 O ATOM 182 CB LYS A 14 -6.365 4.139 -5.249 1.00 0.00 C ATOM 183 CG LYS A 14 -7.008 4.854 -6.454 1.00 0.00 C ATOM 184 CD LYS A 14 -7.652 6.177 -5.984 1.00 0.00 C ATOM 185 CE LYS A 14 -8.510 6.760 -7.114 1.00 0.00 C ATOM 186 NZ LYS A 14 -9.127 8.039 -6.664 1.00 0.00 N ATOM 0 H LYS A 14 -4.262 4.278 -6.680 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.202 5.862 -4.636 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.162 3.103 -5.519 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.079 4.120 -4.426 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.255 5.054 -7.216 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.761 4.213 -6.911 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.266 6.001 -5.101 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.878 6.889 -5.697 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.897 6.932 -7.998 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.287 6.050 -7.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.116 8.078 -6.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.095 8.094 -5.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.601 8.840 -7.069 1.00 0.00 H new ATOM 200 N CYS A 15 -5.232 4.742 -2.421 1.00 0.00 N ATOM 201 CA CYS A 15 -5.022 4.255 -1.028 1.00 0.00 C ATOM 202 C CYS A 15 -6.349 4.257 -0.263 1.00 0.00 C ATOM 203 O CYS A 15 -6.959 5.290 -0.063 1.00 0.00 O ATOM 204 CB CYS A 15 -4.004 5.165 -0.338 1.00 0.00 C ATOM 205 SG CYS A 15 -4.388 6.920 -0.122 1.00 0.00 S ATOM 0 H CYS A 15 -5.796 5.589 -2.493 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.643 3.233 -1.046 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.809 4.748 0.650 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.073 5.100 -0.901 1.00 0.00 H new ATOM 210 N ARG A 16 -6.753 3.077 0.136 1.00 0.00 N ATOM 211 CA ARG A 16 -8.029 2.899 0.900 1.00 0.00 C ATOM 212 C ARG A 16 -7.770 3.346 2.345 1.00 0.00 C ATOM 213 O ARG A 16 -8.585 3.987 2.978 1.00 0.00 O ATOM 214 CB ARG A 16 -8.428 1.412 0.866 1.00 0.00 C ATOM 215 CG ARG A 16 -8.552 0.938 -0.597 1.00 0.00 C ATOM 216 CD ARG A 16 -8.893 -0.563 -0.620 1.00 0.00 C ATOM 217 NE ARG A 16 -8.972 -1.012 -2.046 1.00 0.00 N ATOM 218 CZ ARG A 16 -7.898 -1.244 -2.761 1.00 0.00 C ATOM 219 NH1 ARG A 16 -6.707 -1.088 -2.248 1.00 0.00 N ATOM 220 NH2 ARG A 16 -8.057 -1.632 -3.996 1.00 0.00 N ATOM 0 H ARG A 16 -6.242 2.211 -0.039 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.837 3.488 0.466 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.682 0.814 1.390 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.375 1.268 1.386 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.327 1.506 -1.111 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.618 1.119 -1.130 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.132 -1.132 -0.086 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.841 -0.744 -0.113 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.889 -1.141 -2.474 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.605 -0.782 -1.280 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.879 -1.272 -2.815 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.996 -1.746 -4.378 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.242 -1.821 -4.580 1.00 0.00 H new ATOM 234 N ARG A 17 -6.602 2.963 2.789 1.00 0.00 N ATOM 235 CA ARG A 17 -6.089 3.263 4.157 1.00 0.00 C ATOM 236 C ARG A 17 -4.614 3.670 4.019 1.00 0.00 C ATOM 237 O ARG A 17 -4.033 3.546 2.959 1.00 0.00 O ATOM 238 CB ARG A 17 -6.247 1.992 5.040 1.00 0.00 C ATOM 239 CG ARG A 17 -5.698 0.755 4.300 1.00 0.00 C ATOM 240 CD ARG A 17 -5.844 -0.517 5.151 1.00 0.00 C ATOM 241 NE ARG A 17 -5.614 -1.699 4.257 1.00 0.00 N ATOM 242 CZ ARG A 17 -4.436 -1.991 3.761 1.00 0.00 C ATOM 243 NH1 ARG A 17 -3.393 -1.256 4.033 1.00 0.00 N ATOM 244 NH2 ARG A 17 -4.342 -3.036 2.987 1.00 0.00 N ATOM 0 H ARG A 17 -5.947 2.423 2.223 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.643 4.074 4.630 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.715 2.127 5.982 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.298 1.840 5.286 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.230 0.627 3.357 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.648 0.912 4.055 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.125 -0.513 5.970 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.837 -0.565 5.599 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.405 -2.300 4.026 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.487 -0.441 4.639 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.483 -1.496 3.639 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.170 -3.597 2.785 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.441 -3.293 2.584 1.00 0.00 H new ATOM 258 N ASP A 18 -4.051 4.144 5.099 1.00 0.00 N ATOM 259 CA ASP A 18 -2.631 4.584 5.123 1.00 0.00 C ATOM 260 C ASP A 18 -1.622 3.600 4.518 1.00 0.00 C ATOM 261 O ASP A 18 -0.896 3.947 3.606 1.00 0.00 O ATOM 262 CB ASP A 18 -2.315 4.878 6.582 1.00 0.00 C ATOM 263 CG ASP A 18 -3.170 6.078 7.038 1.00 0.00 C ATOM 264 OD1 ASP A 18 -2.884 7.170 6.569 1.00 0.00 O ATOM 265 OD2 ASP A 18 -4.067 5.836 7.830 1.00 0.00 O ATOM 0 H ASP A 18 -4.535 4.246 5.991 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.526 5.457 4.479 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.529 4.005 7.199 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.255 5.101 6.702 1.00 0.00 H new ATOM 270 N SER A 19 -1.612 2.404 5.041 1.00 0.00 N ATOM 271 CA SER A 19 -0.670 1.352 4.543 1.00 0.00 C ATOM 272 C SER A 19 -1.164 0.607 3.294 1.00 0.00 C ATOM 273 O SER A 19 -0.654 -0.437 2.935 1.00 0.00 O ATOM 274 CB SER A 19 -0.444 0.387 5.684 1.00 0.00 C ATOM 275 OG SER A 19 -1.725 -0.143 5.993 1.00 0.00 O ATOM 0 H SER A 19 -2.222 2.104 5.801 1.00 0.00 H new ATOM 0 HA SER A 19 0.253 1.837 4.227 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.249 -0.404 5.397 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.011 0.894 6.546 1.00 0.00 H new ATOM 0 HG SER A 19 -1.645 -0.783 6.731 1.00 0.00 H new ATOM 281 N ASP A 20 -2.151 1.189 2.675 1.00 0.00 N ATOM 282 CA ASP A 20 -2.756 0.598 1.433 1.00 0.00 C ATOM 283 C ASP A 20 -1.823 0.893 0.252 1.00 0.00 C ATOM 284 O ASP A 20 -1.930 0.307 -0.808 1.00 0.00 O ATOM 285 CB ASP A 20 -4.115 1.233 1.170 1.00 0.00 C ATOM 286 CG ASP A 20 -4.905 0.415 0.136 1.00 0.00 C ATOM 287 OD1 ASP A 20 -5.537 -0.531 0.577 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.838 0.776 -1.028 1.00 0.00 O ATOM 0 H ASP A 20 -2.577 2.065 2.977 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.883 -0.477 1.558 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.679 1.295 2.100 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.982 2.253 0.810 1.00 0.00 H new ATOM 293 N CYS A 21 -0.930 1.813 0.508 1.00 0.00 N ATOM 294 CA CYS A 21 0.072 2.250 -0.498 1.00 0.00 C ATOM 295 C CYS A 21 1.322 1.349 -0.378 1.00 0.00 C ATOM 296 O CYS A 21 1.586 0.857 0.703 1.00 0.00 O ATOM 297 CB CYS A 21 0.458 3.676 -0.211 1.00 0.00 C ATOM 298 SG CYS A 21 1.626 4.284 -1.439 1.00 0.00 S ATOM 0 H CYS A 21 -0.855 2.293 1.405 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.343 2.175 -1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.433 4.305 -0.208 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.900 3.744 0.783 1.00 0.00 H new ATOM 303 N PRO A 22 2.062 1.144 -1.449 1.00 0.00 N ATOM 304 CA PRO A 22 3.392 0.468 -1.370 1.00 0.00 C ATOM 305 C PRO A 22 4.398 1.369 -0.631 1.00 0.00 C ATOM 306 O PRO A 22 4.210 2.568 -0.549 1.00 0.00 O ATOM 307 CB PRO A 22 3.800 0.190 -2.821 1.00 0.00 C ATOM 308 CG PRO A 22 2.609 0.607 -3.707 1.00 0.00 C ATOM 309 CD PRO A 22 1.720 1.523 -2.857 1.00 0.00 C ATOM 0 HA PRO A 22 3.360 -0.464 -0.805 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.695 0.754 -3.086 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.035 -0.865 -2.961 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.956 1.126 -4.600 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.052 -0.268 -4.043 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.929 2.575 -3.050 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.663 1.364 -3.069 1.00 0.00 H new ATOM 317 N GLY A 23 5.437 0.759 -0.119 1.00 0.00 N ATOM 318 CA GLY A 23 6.484 1.529 0.624 1.00 0.00 C ATOM 319 C GLY A 23 6.014 1.938 2.015 1.00 0.00 C ATOM 320 O GLY A 23 5.026 1.443 2.524 1.00 0.00 O ATOM 0 H GLY A 23 5.607 -0.245 -0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.386 0.924 0.710 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.751 2.420 0.055 1.00 0.00 H new ATOM 324 N ALA A 24 6.764 2.850 2.576 1.00 0.00 N ATOM 325 CA ALA A 24 6.461 3.380 3.940 1.00 0.00 C ATOM 326 C ALA A 24 5.399 4.492 3.832 1.00 0.00 C ATOM 327 O ALA A 24 5.188 5.251 4.758 1.00 0.00 O ATOM 328 CB ALA A 24 7.766 3.916 4.527 1.00 0.00 C ATOM 0 H ALA A 24 7.590 3.258 2.138 1.00 0.00 H new ATOM 0 HA ALA A 24 6.062 2.601 4.590 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.580 4.312 5.525 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.497 3.109 4.586 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.153 4.710 3.888 1.00 0.00 H new ATOM 334 N CYS A 25 4.768 4.535 2.685 1.00 0.00 N ATOM 335 CA CYS A 25 3.708 5.545 2.393 1.00 0.00 C ATOM 336 C CYS A 25 2.464 5.475 3.272 1.00 0.00 C ATOM 337 O CYS A 25 2.105 4.433 3.787 1.00 0.00 O ATOM 338 CB CYS A 25 3.264 5.389 0.950 1.00 0.00 C ATOM 339 SG CYS A 25 4.498 5.711 -0.332 1.00 0.00 S ATOM 0 H CYS A 25 4.951 3.890 1.916 1.00 0.00 H new ATOM 0 HA CYS A 25 4.173 6.508 2.602 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.896 4.371 0.817 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.420 6.057 0.782 1.00 0.00 H new ATOM 344 N ILE A 26 1.858 6.630 3.395 1.00 0.00 N ATOM 345 CA ILE A 26 0.618 6.779 4.202 1.00 0.00 C ATOM 346 C ILE A 26 -0.441 7.161 3.144 1.00 0.00 C ATOM 347 O ILE A 26 -0.128 7.221 1.967 1.00 0.00 O ATOM 348 CB ILE A 26 0.786 7.921 5.288 1.00 0.00 C ATOM 349 CG1 ILE A 26 2.143 8.700 5.266 1.00 0.00 C ATOM 350 CG2 ILE A 26 0.588 7.321 6.689 1.00 0.00 C ATOM 351 CD1 ILE A 26 3.373 7.849 5.667 1.00 0.00 C ATOM 0 H ILE A 26 2.182 7.493 2.958 1.00 0.00 H new ATOM 0 HA ILE A 26 0.355 5.882 4.763 1.00 0.00 H new ATOM 0 HB ILE A 26 0.025 8.659 5.033 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.303 9.099 4.264 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.070 9.553 5.941 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.703 8.103 7.439 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.411 6.891 6.763 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.332 6.543 6.860 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.271 8.465 5.625 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.239 7.471 6.681 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.476 7.011 4.978 1.00 0.00 H new ATOM 363 N CYS A 27 -1.655 7.410 3.563 1.00 0.00 N ATOM 364 CA CYS A 27 -2.717 7.778 2.573 1.00 0.00 C ATOM 365 C CYS A 27 -3.141 9.238 2.646 1.00 0.00 C ATOM 366 O CYS A 27 -3.552 9.715 3.687 1.00 0.00 O ATOM 367 CB CYS A 27 -3.924 6.878 2.814 1.00 0.00 C ATOM 368 SG CYS A 27 -5.316 7.007 1.669 1.00 0.00 S ATOM 0 H CYS A 27 -1.957 7.376 4.537 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.301 7.636 1.575 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.578 5.844 2.805 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.297 7.080 3.818 1.00 0.00 H new ATOM 373 N ARG A 28 -3.023 9.901 1.521 1.00 0.00 N ATOM 374 CA ARG A 28 -3.415 11.348 1.466 1.00 0.00 C ATOM 375 C ARG A 28 -4.940 11.502 1.540 1.00 0.00 C ATOM 376 O ARG A 28 -5.681 10.541 1.449 1.00 0.00 O ATOM 377 CB ARG A 28 -2.936 11.991 0.161 1.00 0.00 C ATOM 378 CG ARG A 28 -1.405 12.000 0.115 1.00 0.00 C ATOM 379 CD ARG A 28 -0.908 12.717 -1.149 1.00 0.00 C ATOM 380 NE ARG A 28 -1.259 11.900 -2.352 1.00 0.00 N ATOM 381 CZ ARG A 28 -0.849 12.248 -3.547 1.00 0.00 C ATOM 382 NH1 ARG A 28 -0.134 13.328 -3.717 1.00 0.00 N ATOM 383 NH2 ARG A 28 -1.167 11.487 -4.557 1.00 0.00 N ATOM 0 H ARG A 28 -2.676 9.509 0.646 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.949 11.842 2.318 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.331 11.440 -0.692 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.317 13.010 0.086 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.012 12.498 1.001 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.029 10.977 0.131 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.361 13.706 -1.222 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.171 12.864 -1.097 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.826 11.059 -2.240 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.110 13.909 -2.915 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.180 13.590 -4.651 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.722 10.644 -4.406 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.861 11.734 -5.498 1.00 0.00 H new ATOM 397 N GLY A 29 -5.344 12.734 1.700 1.00 0.00 N ATOM 398 CA GLY A 29 -6.798 13.073 1.795 1.00 0.00 C ATOM 399 C GLY A 29 -7.477 12.980 0.424 1.00 0.00 C ATOM 400 O GLY A 29 -8.686 12.888 0.341 1.00 0.00 O ATOM 0 H GLY A 29 -4.717 13.536 1.770 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.288 12.395 2.494 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.914 14.081 2.194 1.00 0.00 H new ATOM 404 N ASN A 30 -6.669 13.007 -0.607 1.00 0.00 N ATOM 405 CA ASN A 30 -7.203 12.923 -2.005 1.00 0.00 C ATOM 406 C ASN A 30 -7.510 11.472 -2.421 1.00 0.00 C ATOM 407 O ASN A 30 -7.953 11.228 -3.527 1.00 0.00 O ATOM 408 CB ASN A 30 -6.158 13.560 -2.958 1.00 0.00 C ATOM 409 CG ASN A 30 -4.768 12.937 -2.762 1.00 0.00 C ATOM 410 OD1 ASN A 30 -4.618 11.745 -2.586 1.00 0.00 O ATOM 411 ND2 ASN A 30 -3.721 13.716 -2.787 1.00 0.00 N ATOM 0 H ASN A 30 -5.654 13.084 -0.541 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.148 13.464 -2.060 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.476 13.425 -3.992 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.106 14.634 -2.778 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.789 13.322 -2.659 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.835 14.719 -2.934 1.00 0.00 H new ATOM 418 N GLY A 31 -7.265 10.554 -1.517 1.00 0.00 N ATOM 419 CA GLY A 31 -7.520 9.106 -1.791 1.00 0.00 C ATOM 420 C GLY A 31 -6.379 8.452 -2.577 1.00 0.00 C ATOM 421 O GLY A 31 -6.594 7.473 -3.264 1.00 0.00 O ATOM 0 H GLY A 31 -6.894 10.751 -0.588 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.656 8.579 -0.847 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.449 9.003 -2.351 1.00 0.00 H new ATOM 425 N TYR A 32 -5.203 9.016 -2.449 1.00 0.00 N ATOM 426 CA TYR A 32 -4.001 8.476 -3.161 1.00 0.00 C ATOM 427 C TYR A 32 -2.776 8.474 -2.247 1.00 0.00 C ATOM 428 O TYR A 32 -2.686 9.213 -1.287 1.00 0.00 O ATOM 429 CB TYR A 32 -3.625 9.328 -4.378 1.00 0.00 C ATOM 430 CG TYR A 32 -4.684 9.346 -5.482 1.00 0.00 C ATOM 431 CD1 TYR A 32 -4.660 8.392 -6.479 1.00 0.00 C ATOM 432 CD2 TYR A 32 -5.658 10.323 -5.511 1.00 0.00 C ATOM 433 CE1 TYR A 32 -5.595 8.415 -7.491 1.00 0.00 C ATOM 434 CE2 TYR A 32 -6.593 10.347 -6.522 1.00 0.00 C ATOM 435 CZ TYR A 32 -6.568 9.395 -7.519 1.00 0.00 C ATOM 436 OH TYR A 32 -7.501 9.423 -8.534 1.00 0.00 O ATOM 0 H TYR A 32 -5.022 9.839 -1.874 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.271 7.466 -3.469 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.442 10.351 -4.049 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.689 8.955 -4.794 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -3.903 7.622 -6.466 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -5.687 11.074 -4.736 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -5.567 7.663 -8.266 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -7.351 11.117 -6.534 1.00 0.00 H new ATOM 0 HH TYR A 32 -8.111 10.178 -8.397 1.00 0.00 H new ATOM 446 N CYS A 33 -1.874 7.610 -2.619 1.00 0.00 N ATOM 447 CA CYS A 33 -0.575 7.414 -1.898 1.00 0.00 C ATOM 448 C CYS A 33 0.178 8.717 -1.595 1.00 0.00 C ATOM 449 O CYS A 33 0.117 9.656 -2.365 1.00 0.00 O ATOM 450 CB CYS A 33 0.382 6.555 -2.739 1.00 0.00 C ATOM 451 SG CYS A 33 0.303 4.762 -2.880 1.00 0.00 S ATOM 0 H CYS A 33 -1.987 7.002 -3.430 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.854 6.938 -0.958 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.314 6.939 -3.757 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.385 6.784 -2.379 1.00 0.00 H new ATOM 456 N GLY A 34 0.869 8.712 -0.480 1.00 0.00 N ATOM 457 CA GLY A 34 1.662 9.905 -0.055 1.00 0.00 C ATOM 458 C GLY A 34 1.416 10.284 1.399 1.00 0.00 C ATOM 459 O GLY A 34 1.494 9.436 2.265 1.00 0.00 O ATOM 0 H GLY A 34 0.916 7.920 0.161 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.723 9.701 -0.199 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.410 10.751 -0.695 1.00 0.00 H new TER 463 GLY A 34