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 H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= -0.0917 (180deg=-0.0917) USER MOD Single : A 1 SER OG : rot 180:sc=-0.00103 USER MOD Single : A 3 SER OG : rot 150:sc= -1.1 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -163:sc= -0.0169 (180deg=-0.39) USER MOD Single : A 14 LYS NZ :NH3+ -102:sc= 1.52 (180deg=-0.499) USER MOD Single : A 19 SER OG : rot 180:sc= 0.373 USER MOD Single : A 30 ASN : amide:sc= -0.935 K(o=-0.94,f=-9.4!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.805 10.900 2.248 1.00 0.00 N ATOM 2 CA SER A 1 3.954 10.871 3.206 1.00 0.00 C ATOM 3 C SER A 1 3.672 11.872 4.343 1.00 0.00 C ATOM 4 O SER A 1 3.294 12.995 4.064 1.00 0.00 O ATOM 5 CB SER A 1 5.242 11.265 2.458 1.00 0.00 C ATOM 6 OG SER A 1 4.970 12.536 1.883 1.00 0.00 O ATOM 0 H3 SER A 1 2.981 10.228 1.474 1.00 0.00 H new ATOM 0 HA SER A 1 4.078 9.872 3.625 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.092 11.315 3.139 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.491 10.532 1.691 1.00 0.00 H new ATOM 0 HG SER A 1 5.758 12.847 1.390 1.00 0.00 H new ATOM 12 N GLY A 2 3.854 11.466 5.579 1.00 0.00 N ATOM 13 CA GLY A 2 3.588 12.417 6.704 1.00 0.00 C ATOM 14 C GLY A 2 3.444 11.801 8.105 1.00 0.00 C ATOM 15 O GLY A 2 2.756 12.375 8.928 1.00 0.00 O ATOM 0 H GLY A 2 4.169 10.535 5.853 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.398 13.145 6.734 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.674 12.966 6.477 1.00 0.00 H new ATOM 19 N SER A 3 4.069 10.676 8.361 1.00 0.00 N ATOM 20 CA SER A 3 3.953 10.048 9.722 1.00 0.00 C ATOM 21 C SER A 3 5.235 9.255 10.050 1.00 0.00 C ATOM 22 O SER A 3 6.321 9.746 9.805 1.00 0.00 O ATOM 23 CB SER A 3 2.695 9.129 9.728 1.00 0.00 C ATOM 24 OG SER A 3 3.003 8.068 8.837 1.00 0.00 O ATOM 0 H SER A 3 4.650 10.167 7.695 1.00 0.00 H new ATOM 0 HA SER A 3 3.841 10.813 10.490 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.487 8.754 10.730 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.809 9.673 9.401 1.00 0.00 H new ATOM 0 HG SER A 3 2.537 7.255 9.123 1.00 0.00 H new ATOM 30 N ASP A 4 5.075 8.067 10.588 1.00 0.00 N ATOM 31 CA ASP A 4 6.233 7.186 10.956 1.00 0.00 C ATOM 32 C ASP A 4 7.215 7.089 9.785 1.00 0.00 C ATOM 33 O ASP A 4 8.417 7.103 9.965 1.00 0.00 O ATOM 34 CB ASP A 4 5.698 5.789 11.310 1.00 0.00 C ATOM 35 CG ASP A 4 4.674 5.909 12.452 1.00 0.00 C ATOM 36 OD1 ASP A 4 3.512 6.092 12.122 1.00 0.00 O ATOM 37 OD2 ASP A 4 5.109 5.813 13.589 1.00 0.00 O ATOM 0 H ASP A 4 4.162 7.660 10.793 1.00 0.00 H new ATOM 0 HA ASP A 4 6.758 7.609 11.812 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.233 5.333 10.436 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.519 5.138 11.610 1.00 0.00 H new ATOM 42 N GLY A 5 6.635 6.994 8.617 1.00 0.00 N ATOM 43 CA GLY A 5 7.432 6.896 7.364 1.00 0.00 C ATOM 44 C GLY A 5 7.867 8.315 6.990 1.00 0.00 C ATOM 45 O GLY A 5 9.040 8.580 6.808 1.00 0.00 O ATOM 0 H GLY A 5 5.624 6.980 8.479 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.300 6.254 7.510 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.838 6.453 6.565 1.00 0.00 H new ATOM 49 N GLY A 6 6.889 9.183 6.892 1.00 0.00 N ATOM 50 CA GLY A 6 7.145 10.615 6.535 1.00 0.00 C ATOM 51 C GLY A 6 7.735 10.789 5.127 1.00 0.00 C ATOM 52 O GLY A 6 8.034 11.897 4.724 1.00 0.00 O ATOM 0 H GLY A 6 5.907 8.956 7.047 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.211 11.173 6.602 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.828 11.049 7.265 1.00 0.00 H new ATOM 56 N VAL A 7 7.882 9.692 4.425 1.00 0.00 N ATOM 57 CA VAL A 7 8.444 9.705 3.039 1.00 0.00 C ATOM 58 C VAL A 7 7.680 8.665 2.211 1.00 0.00 C ATOM 59 O VAL A 7 7.352 7.600 2.701 1.00 0.00 O ATOM 60 CB VAL A 7 9.959 9.343 3.086 1.00 0.00 C ATOM 61 CG1 VAL A 7 10.558 9.376 1.658 1.00 0.00 C ATOM 62 CG2 VAL A 7 10.730 10.351 3.968 1.00 0.00 C ATOM 0 H VAL A 7 7.629 8.764 4.765 1.00 0.00 H new ATOM 0 HA VAL A 7 8.339 10.693 2.591 1.00 0.00 H new ATOM 0 HB VAL A 7 10.055 8.342 3.507 1.00 0.00 H new ATOM 0 HG11 VAL A 7 11.617 9.122 1.702 1.00 0.00 H new ATOM 0 HG12 VAL A 7 10.037 8.655 1.028 1.00 0.00 H new ATOM 0 HG13 VAL A 7 10.442 10.375 1.238 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.786 10.082 3.989 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.619 11.354 3.556 1.00 0.00 H new ATOM 0 HG23 VAL A 7 10.330 10.328 4.982 1.00 0.00 H new ATOM 72 N CYS A 8 7.422 9.016 0.977 1.00 0.00 N ATOM 73 CA CYS A 8 6.683 8.102 0.053 1.00 0.00 C ATOM 74 C CYS A 8 7.134 8.355 -1.402 1.00 0.00 C ATOM 75 O CYS A 8 7.262 9.502 -1.785 1.00 0.00 O ATOM 76 CB CYS A 8 5.178 8.370 0.194 1.00 0.00 C ATOM 77 SG CYS A 8 4.069 7.361 -0.815 1.00 0.00 S ATOM 0 H CYS A 8 7.695 9.908 0.565 1.00 0.00 H new ATOM 0 HA CYS A 8 6.895 7.063 0.307 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.905 8.231 1.240 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.996 9.418 -0.046 1.00 0.00 H new ATOM 82 N PRO A 9 7.367 7.311 -2.176 1.00 0.00 N ATOM 83 CA PRO A 9 7.532 7.430 -3.654 1.00 0.00 C ATOM 84 C PRO A 9 6.309 8.146 -4.249 1.00 0.00 C ATOM 85 O PRO A 9 5.252 7.567 -4.413 1.00 0.00 O ATOM 86 CB PRO A 9 7.695 5.996 -4.181 1.00 0.00 C ATOM 87 CG PRO A 9 7.762 5.065 -2.962 1.00 0.00 C ATOM 88 CD PRO A 9 7.504 5.904 -1.702 1.00 0.00 C ATOM 0 HA PRO A 9 8.401 8.024 -3.937 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.858 5.726 -4.825 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.600 5.908 -4.782 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.020 4.271 -3.049 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.738 4.584 -2.905 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.600 5.574 -1.190 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.326 5.808 -0.992 1.00 0.00 H new ATOM 96 N LYS A 10 6.530 9.400 -4.540 1.00 0.00 N ATOM 97 CA LYS A 10 5.482 10.289 -5.128 1.00 0.00 C ATOM 98 C LYS A 10 5.027 9.824 -6.526 1.00 0.00 C ATOM 99 O LYS A 10 5.490 10.299 -7.545 1.00 0.00 O ATOM 100 CB LYS A 10 6.067 11.733 -5.171 1.00 0.00 C ATOM 101 CG LYS A 10 7.508 11.737 -5.764 1.00 0.00 C ATOM 102 CD LYS A 10 8.019 13.184 -5.969 1.00 0.00 C ATOM 103 CE LYS A 10 8.171 13.910 -4.616 1.00 0.00 C ATOM 104 NZ LYS A 10 8.716 15.277 -4.839 1.00 0.00 N ATOM 0 H LYS A 10 7.427 9.862 -4.389 1.00 0.00 H new ATOM 0 HA LYS A 10 4.586 10.254 -4.508 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.421 12.373 -5.773 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.083 12.152 -4.165 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.182 11.201 -5.096 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.515 11.207 -6.716 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.978 13.166 -6.486 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.324 13.733 -6.605 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.205 13.970 -4.114 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.835 13.345 -3.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.817 15.764 -3.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.646 15.209 -5.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.066 15.815 -5.448 1.00 0.00 H new ATOM 118 N ILE A 11 4.115 8.885 -6.508 1.00 0.00 N ATOM 119 CA ILE A 11 3.544 8.302 -7.757 1.00 0.00 C ATOM 120 C ILE A 11 2.014 8.333 -7.618 1.00 0.00 C ATOM 121 O ILE A 11 1.493 8.172 -6.531 1.00 0.00 O ATOM 122 CB ILE A 11 4.060 6.849 -7.902 1.00 0.00 C ATOM 123 CG1 ILE A 11 5.622 6.851 -7.933 1.00 0.00 C ATOM 124 CG2 ILE A 11 3.506 6.267 -9.222 1.00 0.00 C ATOM 125 CD1 ILE A 11 6.182 5.413 -7.943 1.00 0.00 C ATOM 0 H ILE A 11 3.732 8.487 -5.650 1.00 0.00 H new ATOM 0 HA ILE A 11 3.841 8.862 -8.643 1.00 0.00 H new ATOM 0 HB ILE A 11 3.728 6.242 -7.060 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.970 7.386 -8.817 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.005 7.387 -7.065 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.858 5.243 -9.344 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.416 6.276 -9.194 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.852 6.872 -10.060 1.00 0.00 H new ATOM 0 HD11 ILE A 11 7.271 5.447 -7.965 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.853 4.888 -7.046 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.818 4.887 -8.825 1.00 0.00 H new ATOM 137 N LEU A 12 1.349 8.539 -8.728 1.00 0.00 N ATOM 138 CA LEU A 12 -0.141 8.593 -8.740 1.00 0.00 C ATOM 139 C LEU A 12 -0.727 7.193 -8.486 1.00 0.00 C ATOM 140 O LEU A 12 -1.029 6.453 -9.404 1.00 0.00 O ATOM 141 CB LEU A 12 -0.617 9.136 -10.117 1.00 0.00 C ATOM 142 CG LEU A 12 -0.097 10.586 -10.372 1.00 0.00 C ATOM 143 CD1 LEU A 12 1.320 10.608 -11.001 1.00 0.00 C ATOM 144 CD2 LEU A 12 -1.080 11.339 -11.293 1.00 0.00 C ATOM 0 H LEU A 12 1.786 8.674 -9.640 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.488 9.256 -7.948 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.264 8.477 -10.911 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.706 9.127 -10.156 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.032 11.079 -9.402 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.633 11.640 -11.157 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.023 10.113 -10.331 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.302 10.086 -11.958 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.713 12.350 -11.468 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.163 10.813 -12.244 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.060 11.386 -10.818 1.00 0.00 H new ATOM 156 N LYS A 13 -0.859 6.883 -7.221 1.00 0.00 N ATOM 157 CA LYS A 13 -1.408 5.573 -6.768 1.00 0.00 C ATOM 158 C LYS A 13 -2.569 5.813 -5.798 1.00 0.00 C ATOM 159 O LYS A 13 -2.581 6.800 -5.088 1.00 0.00 O ATOM 160 CB LYS A 13 -0.306 4.791 -6.055 1.00 0.00 C ATOM 161 CG LYS A 13 0.833 4.418 -7.023 1.00 0.00 C ATOM 162 CD LYS A 13 1.864 3.561 -6.250 1.00 0.00 C ATOM 163 CE LYS A 13 3.027 3.158 -7.173 1.00 0.00 C ATOM 164 NZ LYS A 13 2.521 2.374 -8.336 1.00 0.00 N ATOM 0 H LYS A 13 -0.599 7.509 -6.459 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.766 5.007 -7.628 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.092 5.387 -5.234 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.725 3.885 -5.617 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.441 3.863 -7.876 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.306 5.317 -7.418 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.246 4.122 -5.397 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.380 2.668 -5.854 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.545 4.050 -7.525 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.753 2.566 -6.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.312 1.870 -8.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.813 1.686 -8.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.084 3.019 -9.026 1.00 0.00 H new ATOM 178 N LYS A 14 -3.508 4.901 -5.799 1.00 0.00 N ATOM 179 CA LYS A 14 -4.691 5.016 -4.896 1.00 0.00 C ATOM 180 C LYS A 14 -4.424 4.288 -3.580 1.00 0.00 C ATOM 181 O LYS A 14 -3.625 3.373 -3.511 1.00 0.00 O ATOM 182 CB LYS A 14 -5.923 4.381 -5.545 1.00 0.00 C ATOM 183 CG LYS A 14 -6.385 5.152 -6.806 1.00 0.00 C ATOM 184 CD LYS A 14 -6.950 6.550 -6.447 1.00 0.00 C ATOM 185 CE LYS A 14 -8.245 6.444 -5.616 1.00 0.00 C ATOM 186 NZ LYS A 14 -8.724 7.809 -5.266 1.00 0.00 N ATOM 0 H LYS A 14 -3.504 4.073 -6.394 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.869 6.076 -4.713 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.698 3.349 -5.815 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.738 4.351 -4.821 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.546 5.264 -7.492 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.148 4.574 -7.327 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.203 7.112 -5.887 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.149 7.108 -7.362 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.010 5.913 -6.182 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.062 5.868 -4.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.475 8.022 -4.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.276 8.506 -5.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.757 7.854 -5.380 1.00 0.00 H new ATOM 200 N CYS A 15 -5.124 4.739 -2.574 1.00 0.00 N ATOM 201 CA CYS A 15 -4.995 4.140 -1.211 1.00 0.00 C ATOM 202 C CYS A 15 -6.291 4.244 -0.395 1.00 0.00 C ATOM 203 O CYS A 15 -6.826 5.327 -0.245 1.00 0.00 O ATOM 204 CB CYS A 15 -3.871 4.857 -0.473 1.00 0.00 C ATOM 205 SG CYS A 15 -4.033 6.645 -0.263 1.00 0.00 S ATOM 0 H CYS A 15 -5.790 5.509 -2.639 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.777 3.079 -1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.775 4.408 0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.939 4.662 -1.004 1.00 0.00 H new ATOM 210 N ARG A 16 -6.767 3.125 0.105 1.00 0.00 N ATOM 211 CA ARG A 16 -8.023 3.149 0.925 1.00 0.00 C ATOM 212 C ARG A 16 -7.599 3.710 2.288 1.00 0.00 C ATOM 213 O ARG A 16 -8.146 4.683 2.771 1.00 0.00 O ATOM 214 CB ARG A 16 -8.617 1.727 1.153 1.00 0.00 C ATOM 215 CG ARG A 16 -9.482 1.210 -0.028 1.00 0.00 C ATOM 216 CD ARG A 16 -8.657 0.541 -1.137 1.00 0.00 C ATOM 217 NE ARG A 16 -7.836 1.562 -1.850 1.00 0.00 N ATOM 218 CZ ARG A 16 -6.948 1.203 -2.741 1.00 0.00 C ATOM 219 NH1 ARG A 16 -6.751 -0.058 -3.021 1.00 0.00 N ATOM 220 NH2 ARG A 16 -6.272 2.140 -3.336 1.00 0.00 N ATOM 0 H ARG A 16 -6.344 2.205 -0.018 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.787 3.736 0.416 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.800 1.026 1.326 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.225 1.739 2.058 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.214 0.497 0.351 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.040 2.044 -0.453 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.009 -0.224 -0.708 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.320 0.039 -1.842 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.968 2.551 -1.640 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.293 -0.777 -2.542 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.055 -0.323 -3.718 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.442 3.118 -3.103 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.571 1.897 -4.036 1.00 0.00 H new ATOM 234 N ARG A 17 -6.618 3.045 2.844 1.00 0.00 N ATOM 235 CA ARG A 17 -6.043 3.420 4.172 1.00 0.00 C ATOM 236 C ARG A 17 -4.568 3.800 3.989 1.00 0.00 C ATOM 237 O ARG A 17 -4.017 3.660 2.915 1.00 0.00 O ATOM 238 CB ARG A 17 -6.158 2.224 5.148 1.00 0.00 C ATOM 239 CG ARG A 17 -5.411 0.978 4.602 1.00 0.00 C ATOM 240 CD ARG A 17 -5.462 -0.173 5.629 1.00 0.00 C ATOM 241 NE ARG A 17 -4.729 0.242 6.870 1.00 0.00 N ATOM 242 CZ ARG A 17 -5.339 0.706 7.933 1.00 0.00 C ATOM 243 NH1 ARG A 17 -6.640 0.839 7.966 1.00 0.00 N ATOM 244 NH2 ARG A 17 -4.603 1.034 8.958 1.00 0.00 N ATOM 0 H ARG A 17 -6.178 2.230 2.417 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.592 4.267 4.584 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.746 2.502 6.118 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.209 1.981 5.306 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.864 0.657 3.664 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.374 1.234 4.385 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.497 -0.418 5.868 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.011 -1.072 5.209 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.712 0.160 6.887 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.200 0.579 7.154 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.094 1.202 8.804 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.590 0.926 8.914 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.040 1.399 9.804 1.00 0.00 H new ATOM 258 N ASP A 18 -3.978 4.268 5.057 1.00 0.00 N ATOM 259 CA ASP A 18 -2.554 4.686 5.063 1.00 0.00 C ATOM 260 C ASP A 18 -1.578 3.660 4.480 1.00 0.00 C ATOM 261 O ASP A 18 -0.830 3.960 3.569 1.00 0.00 O ATOM 262 CB ASP A 18 -2.217 5.005 6.510 1.00 0.00 C ATOM 263 CG ASP A 18 -3.031 6.237 6.947 1.00 0.00 C ATOM 264 OD1 ASP A 18 -2.586 7.329 6.628 1.00 0.00 O ATOM 265 OD2 ASP A 18 -4.056 6.017 7.572 1.00 0.00 O ATOM 0 H ASP A 18 -4.447 4.380 5.956 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.437 5.547 4.404 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.449 4.153 7.149 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.150 5.201 6.615 1.00 0.00 H new ATOM 270 N SER A 19 -1.629 2.477 5.028 1.00 0.00 N ATOM 271 CA SER A 19 -0.730 1.377 4.562 1.00 0.00 C ATOM 272 C SER A 19 -1.156 0.747 3.227 1.00 0.00 C ATOM 273 O SER A 19 -0.521 -0.173 2.747 1.00 0.00 O ATOM 274 CB SER A 19 -0.703 0.331 5.661 1.00 0.00 C ATOM 275 OG SER A 19 -2.036 -0.154 5.748 1.00 0.00 O ATOM 0 H SER A 19 -2.261 2.221 5.787 1.00 0.00 H new ATOM 0 HA SER A 19 0.258 1.795 4.370 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.007 -0.473 5.422 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.379 0.763 6.608 1.00 0.00 H new ATOM 0 HG SER A 19 -2.089 -0.841 6.445 1.00 0.00 H new ATOM 281 N ASP A 20 -2.217 1.268 2.670 1.00 0.00 N ATOM 282 CA ASP A 20 -2.735 0.742 1.362 1.00 0.00 C ATOM 283 C ASP A 20 -1.753 1.163 0.256 1.00 0.00 C ATOM 284 O ASP A 20 -1.749 0.620 -0.831 1.00 0.00 O ATOM 285 CB ASP A 20 -4.119 1.340 1.080 1.00 0.00 C ATOM 286 CG ASP A 20 -4.842 0.549 -0.028 1.00 0.00 C ATOM 287 OD1 ASP A 20 -4.468 0.716 -1.177 1.00 0.00 O ATOM 288 OD2 ASP A 20 -5.739 -0.187 0.343 1.00 0.00 O ATOM 0 H ASP A 20 -2.754 2.041 3.064 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.822 -0.344 1.396 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.718 1.328 1.991 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.015 2.383 0.780 1.00 0.00 H new ATOM 293 N CYS A 21 -0.941 2.130 0.597 1.00 0.00 N ATOM 294 CA CYS A 21 0.076 2.662 -0.349 1.00 0.00 C ATOM 295 C CYS A 21 1.363 1.820 -0.192 1.00 0.00 C ATOM 296 O CYS A 21 1.651 1.395 0.910 1.00 0.00 O ATOM 297 CB CYS A 21 0.378 4.097 -0.002 1.00 0.00 C ATOM 298 SG CYS A 21 1.600 4.790 -1.129 1.00 0.00 S ATOM 0 H CYS A 21 -0.943 2.581 1.512 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.293 2.609 -1.373 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.538 4.686 -0.046 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.747 4.157 1.022 1.00 0.00 H new ATOM 303 N PRO A 22 2.109 1.591 -1.257 1.00 0.00 N ATOM 304 CA PRO A 22 3.379 0.804 -1.177 1.00 0.00 C ATOM 305 C PRO A 22 4.440 1.599 -0.399 1.00 0.00 C ATOM 306 O PRO A 22 4.287 2.787 -0.204 1.00 0.00 O ATOM 307 CB PRO A 22 3.795 0.536 -2.626 1.00 0.00 C ATOM 308 CG PRO A 22 2.717 1.161 -3.533 1.00 0.00 C ATOM 309 CD PRO A 22 1.830 2.057 -2.654 1.00 0.00 C ATOM 0 HA PRO A 22 3.256 -0.137 -0.642 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.772 0.973 -2.833 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.879 -0.535 -2.810 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.179 1.744 -4.330 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.121 0.383 -4.011 1.00 0.00 H new ATOM 0 HD2 PRO A 22 2.079 3.111 -2.780 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.776 1.946 -2.908 1.00 0.00 H new ATOM 317 N GLY A 23 5.485 0.932 0.026 1.00 0.00 N ATOM 318 CA GLY A 23 6.564 1.634 0.792 1.00 0.00 C ATOM 319 C GLY A 23 6.132 1.970 2.213 1.00 0.00 C ATOM 320 O GLY A 23 5.216 1.382 2.755 1.00 0.00 O ATOM 0 H GLY A 23 5.638 -0.065 -0.123 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.454 1.005 0.823 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.840 2.551 0.271 1.00 0.00 H new ATOM 324 N ALA A 24 6.830 2.931 2.762 1.00 0.00 N ATOM 325 CA ALA A 24 6.549 3.398 4.153 1.00 0.00 C ATOM 326 C ALA A 24 5.474 4.498 4.089 1.00 0.00 C ATOM 327 O ALA A 24 5.290 5.267 5.012 1.00 0.00 O ATOM 328 CB ALA A 24 7.860 3.926 4.734 1.00 0.00 C ATOM 0 H ALA A 24 7.595 3.420 2.297 1.00 0.00 H new ATOM 0 HA ALA A 24 6.176 2.595 4.789 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.692 4.277 5.752 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.602 3.127 4.743 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.223 4.751 4.122 1.00 0.00 H new ATOM 334 N CYS A 25 4.798 4.515 2.968 1.00 0.00 N ATOM 335 CA CYS A 25 3.715 5.503 2.702 1.00 0.00 C ATOM 336 C CYS A 25 2.502 5.407 3.634 1.00 0.00 C ATOM 337 O CYS A 25 2.254 4.414 4.289 1.00 0.00 O ATOM 338 CB CYS A 25 3.222 5.315 1.282 1.00 0.00 C ATOM 339 SG CYS A 25 4.402 5.515 -0.073 1.00 0.00 S ATOM 0 H CYS A 25 4.960 3.861 2.202 1.00 0.00 H new ATOM 0 HA CYS A 25 4.164 6.481 2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.798 4.313 1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.406 6.019 1.118 1.00 0.00 H new ATOM 344 N ILE A 26 1.799 6.507 3.623 1.00 0.00 N ATOM 345 CA ILE A 26 0.558 6.707 4.418 1.00 0.00 C ATOM 346 C ILE A 26 -0.468 7.058 3.320 1.00 0.00 C ATOM 347 O ILE A 26 -0.176 6.896 2.148 1.00 0.00 O ATOM 348 CB ILE A 26 0.732 7.899 5.452 1.00 0.00 C ATOM 349 CG1 ILE A 26 1.960 8.838 5.186 1.00 0.00 C ATOM 350 CG2 ILE A 26 0.791 7.349 6.893 1.00 0.00 C ATOM 351 CD1 ILE A 26 3.331 8.181 5.535 1.00 0.00 C ATOM 0 H ILE A 26 2.054 7.319 3.061 1.00 0.00 H new ATOM 0 HA ILE A 26 0.273 5.847 5.024 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.148 8.528 5.313 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.963 9.131 4.136 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.844 9.750 5.771 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.910 8.176 7.593 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.132 6.815 7.117 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.637 6.668 6.988 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.136 8.886 5.327 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.348 7.913 6.591 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.469 7.284 4.931 1.00 0.00 H new ATOM 363 N CYS A 27 -1.631 7.521 3.693 1.00 0.00 N ATOM 364 CA CYS A 27 -2.652 7.869 2.653 1.00 0.00 C ATOM 365 C CYS A 27 -3.268 9.244 2.859 1.00 0.00 C ATOM 366 O CYS A 27 -3.714 9.580 3.939 1.00 0.00 O ATOM 367 CB CYS A 27 -3.740 6.803 2.680 1.00 0.00 C ATOM 368 SG CYS A 27 -5.063 6.912 1.453 1.00 0.00 S ATOM 0 H CYS A 27 -1.919 7.673 4.659 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.152 7.901 1.685 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.259 5.831 2.567 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.199 6.819 3.669 1.00 0.00 H new ATOM 373 N ARG A 28 -3.261 9.994 1.786 1.00 0.00 N ATOM 374 CA ARG A 28 -3.835 11.377 1.818 1.00 0.00 C ATOM 375 C ARG A 28 -5.366 11.312 1.921 1.00 0.00 C ATOM 376 O ARG A 28 -5.967 10.269 1.747 1.00 0.00 O ATOM 377 CB ARG A 28 -3.465 12.132 0.538 1.00 0.00 C ATOM 378 CG ARG A 28 -1.940 12.193 0.316 1.00 0.00 C ATOM 379 CD ARG A 28 -1.251 13.020 1.416 1.00 0.00 C ATOM 380 NE ARG A 28 0.191 13.165 1.041 1.00 0.00 N ATOM 381 CZ ARG A 28 1.071 13.667 1.872 1.00 0.00 C ATOM 382 NH1 ARG A 28 0.716 14.056 3.067 1.00 0.00 N ATOM 383 NH2 ARG A 28 2.307 13.764 1.466 1.00 0.00 N ATOM 0 H ARG A 28 -2.881 9.708 0.884 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.427 11.896 2.685 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.935 11.646 -0.317 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.864 13.145 0.588 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.530 11.183 0.306 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.729 12.632 -0.659 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.722 13.999 1.510 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.347 12.526 2.383 1.00 0.00 H new ATOM 0 HE ARG A 28 0.496 12.865 0.115 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.256 13.971 3.363 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.411 14.445 3.704 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.562 13.454 0.528 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.019 14.150 2.086 1.00 0.00 H new ATOM 397 N GLY A 29 -5.942 12.452 2.202 1.00 0.00 N ATOM 398 CA GLY A 29 -7.428 12.561 2.340 1.00 0.00 C ATOM 399 C GLY A 29 -8.134 12.498 0.979 1.00 0.00 C ATOM 400 O GLY A 29 -9.333 12.306 0.917 1.00 0.00 O ATOM 0 H GLY A 29 -5.438 13.327 2.344 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.794 11.755 2.977 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.679 13.498 2.836 1.00 0.00 H new ATOM 404 N ASN A 30 -7.365 12.660 -0.070 1.00 0.00 N ATOM 405 CA ASN A 30 -7.929 12.622 -1.456 1.00 0.00 C ATOM 406 C ASN A 30 -8.127 11.182 -1.967 1.00 0.00 C ATOM 407 O ASN A 30 -8.712 10.980 -3.014 1.00 0.00 O ATOM 408 CB ASN A 30 -6.969 13.408 -2.385 1.00 0.00 C ATOM 409 CG ASN A 30 -5.521 12.925 -2.218 1.00 0.00 C ATOM 410 OD1 ASN A 30 -5.228 11.750 -2.289 1.00 0.00 O ATOM 411 ND2 ASN A 30 -4.583 13.803 -1.990 1.00 0.00 N ATOM 0 H ASN A 30 -6.358 12.819 -0.024 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.918 13.080 -1.450 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.280 13.285 -3.423 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.029 14.473 -2.159 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.617 13.498 -1.874 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.816 14.794 -1.928 1.00 0.00 H new ATOM 418 N GLY A 31 -7.634 10.231 -1.212 1.00 0.00 N ATOM 419 CA GLY A 31 -7.762 8.789 -1.595 1.00 0.00 C ATOM 420 C GLY A 31 -6.554 8.292 -2.397 1.00 0.00 C ATOM 421 O GLY A 31 -6.657 7.312 -3.109 1.00 0.00 O ATOM 0 H GLY A 31 -7.141 10.395 -0.334 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.872 8.184 -0.695 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.669 8.651 -2.184 1.00 0.00 H new ATOM 425 N TYR A 32 -5.450 8.981 -2.255 1.00 0.00 N ATOM 426 CA TYR A 32 -4.196 8.600 -2.980 1.00 0.00 C ATOM 427 C TYR A 32 -3.022 8.647 -2.004 1.00 0.00 C ATOM 428 O TYR A 32 -3.047 9.369 -1.028 1.00 0.00 O ATOM 429 CB TYR A 32 -3.857 9.576 -4.119 1.00 0.00 C ATOM 430 CG TYR A 32 -4.933 9.654 -5.216 1.00 0.00 C ATOM 431 CD1 TYR A 32 -6.181 10.191 -4.965 1.00 0.00 C ATOM 432 CD2 TYR A 32 -4.652 9.192 -6.489 1.00 0.00 C ATOM 433 CE1 TYR A 32 -7.128 10.264 -5.963 1.00 0.00 C ATOM 434 CE2 TYR A 32 -5.600 9.266 -7.487 1.00 0.00 C ATOM 435 CZ TYR A 32 -6.845 9.803 -7.230 1.00 0.00 C ATOM 436 OH TYR A 32 -7.796 9.876 -8.228 1.00 0.00 O ATOM 0 H TYR A 32 -5.362 9.804 -1.659 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.360 7.605 -3.394 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.708 10.571 -3.699 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.912 9.276 -4.572 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -6.417 10.557 -3.977 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.681 8.770 -6.703 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -8.099 10.686 -5.751 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.367 8.901 -8.476 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.428 9.507 -9.058 1.00 0.00 H new ATOM 446 N CYS A 33 -2.039 7.852 -2.331 1.00 0.00 N ATOM 447 CA CYS A 33 -0.777 7.728 -1.526 1.00 0.00 C ATOM 448 C CYS A 33 -0.212 9.053 -0.978 1.00 0.00 C ATOM 449 O CYS A 33 -0.448 10.109 -1.533 1.00 0.00 O ATOM 450 CB CYS A 33 0.309 7.068 -2.402 1.00 0.00 C ATOM 451 SG CYS A 33 0.399 5.288 -2.666 1.00 0.00 S ATOM 0 H CYS A 33 -2.056 7.256 -3.159 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.045 7.129 -0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.232 7.525 -3.389 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.270 7.369 -1.985 1.00 0.00 H new ATOM 456 N GLY A 34 0.530 8.935 0.100 1.00 0.00 N ATOM 457 CA GLY A 34 1.143 10.138 0.741 1.00 0.00 C ATOM 458 C GLY A 34 2.313 9.832 1.672 1.00 0.00 C ATOM 459 O GLY A 34 2.714 8.698 1.837 1.00 0.00 O ATOM 0 H GLY A 34 0.737 8.050 0.564 1.00 0.00 H new ATOM 0 HA2 GLY A 34 1.485 10.816 -0.041 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.374 10.665 1.306 1.00 0.00 H new TER 463 GLY A 34