USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 197 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 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 22 SER OG : rot 67:sc= 1.09 USER MOD Set 1.2: A 27 LYS NZ :NH3+ 161:sc= 1.16 (180deg=-0.113) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.223 (180deg=-0.223) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.312 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 129:sc= -1.25 USER MOD Single : A 17 GLN : amide:sc= -0.151 X(o=-0.15,f=-0.15) USER MOD Single : A 20 THR OG1 : rot -65:sc= 1.17 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.0308 F(o=-1.7!,f=-0.031) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.794 7.020 5.328 1.00 0.00 N ATOM 2 CA GLY A 1 3.258 8.194 4.663 1.00 0.00 C ATOM 3 C GLY A 1 3.717 8.329 3.220 1.00 0.00 C ATOM 4 O GLY A 1 3.527 9.375 2.603 1.00 0.00 O ATOM 0 H2 GLY A 1 3.444 6.986 6.307 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.169 8.152 4.688 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.556 9.084 5.217 1.00 0.00 H new ATOM 8 N LEU A 2 4.297 7.269 2.673 1.00 0.00 N ATOM 9 CA LEU A 2 4.766 7.274 1.294 1.00 0.00 C ATOM 10 C LEU A 2 4.272 6.027 0.566 1.00 0.00 C ATOM 11 O LEU A 2 4.493 4.906 1.016 1.00 0.00 O ATOM 12 CB LEU A 2 6.297 7.329 1.247 1.00 0.00 C ATOM 13 CG LEU A 2 6.929 8.597 1.825 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.443 8.475 1.841 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.504 9.820 1.023 1.00 0.00 C ATOM 0 H LEU A 2 4.454 6.390 3.166 1.00 0.00 H new ATOM 0 HA LEU A 2 4.367 8.159 0.799 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.691 6.469 1.788 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.615 7.226 0.210 1.00 0.00 H new ATOM 0 HG LEU A 2 6.580 8.719 2.850 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.877 9.385 2.255 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.733 7.623 2.456 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.807 8.329 0.824 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.963 10.712 1.449 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.825 9.706 -0.012 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.419 9.919 1.058 1.00 0.00 H new ATOM 27 N PRO A 3 3.587 6.203 -0.570 1.00 0.00 N ATOM 28 CA PRO A 3 3.052 5.092 -1.366 1.00 0.00 C ATOM 29 C PRO A 3 4.138 4.374 -2.167 1.00 0.00 C ATOM 30 O PRO A 3 3.986 4.132 -3.363 1.00 0.00 O ATOM 31 CB PRO A 3 2.054 5.774 -2.316 1.00 0.00 C ATOM 32 CG PRO A 3 1.986 7.207 -1.892 1.00 0.00 C ATOM 33 CD PRO A 3 3.271 7.497 -1.178 1.00 0.00 C ATOM 0 HA PRO A 3 2.604 4.324 -0.736 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.383 5.690 -3.352 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.073 5.303 -2.254 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.864 7.862 -2.755 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.131 7.379 -1.238 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.052 7.826 -1.863 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.153 8.280 -0.429 1.00 0.00 H new ATOM 41 N VAL A 4 5.235 4.047 -1.505 1.00 0.00 N ATOM 42 CA VAL A 4 6.351 3.378 -2.162 1.00 0.00 C ATOM 43 C VAL A 4 6.435 1.895 -1.807 1.00 0.00 C ATOM 44 O VAL A 4 7.511 1.369 -1.522 1.00 0.00 O ATOM 45 CB VAL A 4 7.694 4.056 -1.840 1.00 0.00 C ATOM 46 CG1 VAL A 4 7.834 5.361 -2.609 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.843 4.302 -0.346 1.00 0.00 C ATOM 0 H VAL A 4 5.379 4.233 -0.513 1.00 0.00 H new ATOM 0 HA VAL A 4 6.157 3.464 -3.231 1.00 0.00 H new ATOM 0 HB VAL A 4 8.491 3.381 -2.152 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.790 5.825 -2.367 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.789 5.159 -3.679 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.024 6.035 -2.332 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.802 4.782 -0.150 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.036 4.949 -0.002 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.798 3.351 0.186 1.00 0.00 H new ATOM 57 N CYS A 5 5.302 1.227 -1.847 1.00 0.00 N ATOM 58 CA CYS A 5 5.252 -0.202 -1.558 1.00 0.00 C ATOM 59 C CYS A 5 5.255 -0.992 -2.860 1.00 0.00 C ATOM 60 O CYS A 5 5.806 -2.086 -2.934 1.00 0.00 O ATOM 61 CB CYS A 5 4.012 -0.557 -0.733 1.00 0.00 C ATOM 62 SG CYS A 5 3.801 0.467 0.759 1.00 0.00 S ATOM 0 H CYS A 5 4.400 1.645 -2.076 1.00 0.00 H new ATOM 0 HA CYS A 5 6.133 -0.463 -0.972 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.127 -0.453 -1.361 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.072 -1.604 -0.438 1.00 0.00 H new ATOM 67 N GLY A 6 4.633 -0.416 -3.886 1.00 0.00 N ATOM 68 CA GLY A 6 4.563 -1.068 -5.180 1.00 0.00 C ATOM 69 C GLY A 6 3.497 -2.140 -5.218 1.00 0.00 C ATOM 70 O GLY A 6 3.622 -3.126 -5.941 1.00 0.00 O ATOM 0 H GLY A 6 4.175 0.494 -3.842 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.357 -0.324 -5.950 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.531 -1.511 -5.416 1.00 0.00 H new ATOM 74 N GLU A 7 2.440 -1.936 -4.444 1.00 0.00 N ATOM 75 CA GLU A 7 1.334 -2.879 -4.383 1.00 0.00 C ATOM 76 C GLU A 7 0.006 -2.144 -4.404 1.00 0.00 C ATOM 77 O GLU A 7 -0.090 -0.990 -3.975 1.00 0.00 O ATOM 78 CB GLU A 7 1.401 -3.725 -3.115 1.00 0.00 C ATOM 79 CG GLU A 7 2.646 -4.584 -2.996 1.00 0.00 C ATOM 80 CD GLU A 7 2.700 -5.324 -1.678 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.886 -5.005 -0.779 1.00 0.00 O ATOM 82 OE2 GLU A 7 3.567 -6.200 -1.523 1.00 0.00 O ATOM 0 H GLU A 7 2.326 -1.118 -3.845 1.00 0.00 H new ATOM 0 HA GLU A 7 1.413 -3.529 -5.255 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.347 -3.065 -2.250 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.524 -4.371 -3.078 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.671 -5.302 -3.816 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.531 -3.955 -3.095 1.00 0.00 H new ATOM 89 N THR A 8 -1.013 -2.828 -4.886 1.00 0.00 N ATOM 90 CA THR A 8 -2.350 -2.272 -4.951 1.00 0.00 C ATOM 91 C THR A 8 -3.191 -2.813 -3.808 1.00 0.00 C ATOM 92 O THR A 8 -3.067 -3.979 -3.440 1.00 0.00 O ATOM 93 CB THR A 8 -3.044 -2.605 -6.280 1.00 0.00 C ATOM 94 OG1 THR A 8 -3.022 -4.022 -6.498 1.00 0.00 O ATOM 95 CG2 THR A 8 -2.373 -1.892 -7.443 1.00 0.00 C ATOM 0 H THR A 8 -0.938 -3.781 -5.242 1.00 0.00 H new ATOM 0 HA THR A 8 -2.256 -1.189 -4.874 1.00 0.00 H new ATOM 0 HB THR A 8 -4.077 -2.261 -6.221 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.467 -4.229 -7.346 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.886 -2.147 -8.371 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.421 -0.814 -7.286 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.330 -2.203 -7.508 1.00 0.00 H new ATOM 103 N CYS A 9 -4.049 -1.979 -3.253 1.00 0.00 N ATOM 104 CA CYS A 9 -4.895 -2.409 -2.152 1.00 0.00 C ATOM 105 C CYS A 9 -6.366 -2.230 -2.486 1.00 0.00 C ATOM 106 O CYS A 9 -7.156 -1.811 -1.647 1.00 0.00 O ATOM 107 CB CYS A 9 -4.565 -1.646 -0.867 1.00 0.00 C ATOM 108 SG CYS A 9 -5.189 -2.449 0.646 1.00 0.00 S ATOM 0 H CYS A 9 -4.180 -1.009 -3.541 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.697 -3.469 -1.992 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.483 -1.535 -0.789 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.984 -0.642 -0.934 1.00 0.00 H new ATOM 113 N THR A 10 -6.751 -2.568 -3.707 1.00 0.00 N ATOM 114 CA THR A 10 -8.146 -2.450 -4.088 1.00 0.00 C ATOM 115 C THR A 10 -8.946 -3.557 -3.406 1.00 0.00 C ATOM 116 O THR A 10 -10.138 -3.415 -3.151 1.00 0.00 O ATOM 117 CB THR A 10 -8.349 -2.482 -5.619 1.00 0.00 C ATOM 118 OG1 THR A 10 -9.717 -2.197 -5.940 1.00 0.00 O ATOM 119 CG2 THR A 10 -7.956 -3.825 -6.214 1.00 0.00 C ATOM 0 H THR A 10 -6.130 -2.919 -4.436 1.00 0.00 H new ATOM 0 HA THR A 10 -8.506 -1.476 -3.756 1.00 0.00 H new ATOM 0 HB THR A 10 -7.701 -1.720 -6.051 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.836 -2.218 -6.913 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.114 -3.805 -7.292 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.905 -4.022 -6.005 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.567 -4.612 -5.772 1.00 0.00 H new ATOM 127 N LEU A 11 -8.254 -4.652 -3.097 1.00 0.00 N ATOM 128 CA LEU A 11 -8.861 -5.788 -2.413 1.00 0.00 C ATOM 129 C LEU A 11 -8.928 -5.530 -0.908 1.00 0.00 C ATOM 130 O LEU A 11 -9.675 -6.191 -0.190 1.00 0.00 O ATOM 131 CB LEU A 11 -8.076 -7.089 -2.667 1.00 0.00 C ATOM 132 CG LEU A 11 -8.063 -7.610 -4.111 1.00 0.00 C ATOM 133 CD1 LEU A 11 -9.437 -7.475 -4.753 1.00 0.00 C ATOM 134 CD2 LEU A 11 -7.001 -6.902 -4.937 1.00 0.00 C ATOM 0 H LEU A 11 -7.265 -4.775 -3.312 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.868 -5.906 -2.813 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.044 -6.932 -2.352 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.490 -7.868 -2.027 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.811 -8.670 -4.082 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.400 -7.851 -5.775 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.164 -8.051 -4.181 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.732 -6.426 -4.763 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.013 -7.290 -5.955 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.207 -5.832 -4.954 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.020 -7.076 -4.495 1.00 0.00 H new ATOM 146 N GLY A 12 -8.121 -4.578 -0.437 1.00 0.00 N ATOM 147 CA GLY A 12 -8.086 -4.270 0.981 1.00 0.00 C ATOM 148 C GLY A 12 -7.036 -5.093 1.701 1.00 0.00 C ATOM 149 O GLY A 12 -7.215 -5.482 2.855 1.00 0.00 O ATOM 0 H GLY A 12 -7.493 -4.017 -1.013 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.877 -3.209 1.119 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.065 -4.462 1.421 1.00 0.00 H new ATOM 153 N THR A 13 -5.932 -5.348 1.009 1.00 0.00 N ATOM 154 CA THR A 13 -4.827 -6.123 1.554 1.00 0.00 C ATOM 155 C THR A 13 -3.490 -5.588 1.041 1.00 0.00 C ATOM 156 O THR A 13 -3.369 -5.241 -0.134 1.00 0.00 O ATOM 157 CB THR A 13 -4.940 -7.611 1.157 1.00 0.00 C ATOM 158 OG1 THR A 13 -5.195 -7.721 -0.250 1.00 0.00 O ATOM 159 CG2 THR A 13 -6.042 -8.316 1.935 1.00 0.00 C ATOM 0 H THR A 13 -5.779 -5.023 0.054 1.00 0.00 H new ATOM 0 HA THR A 13 -4.874 -6.032 2.639 1.00 0.00 H new ATOM 0 HB THR A 13 -3.994 -8.095 1.400 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.264 -8.667 -0.497 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.092 -9.361 1.629 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.827 -8.260 3.002 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.997 -7.832 1.732 1.00 0.00 H new ATOM 167 N CYS A 14 -2.492 -5.557 1.915 1.00 0.00 N ATOM 168 CA CYS A 14 -1.160 -5.105 1.559 1.00 0.00 C ATOM 169 C CYS A 14 -0.155 -6.129 2.055 1.00 0.00 C ATOM 170 O CYS A 14 -0.133 -6.471 3.239 1.00 0.00 O ATOM 171 CB CYS A 14 -0.850 -3.730 2.163 1.00 0.00 C ATOM 172 SG CYS A 14 -1.846 -2.359 1.484 1.00 0.00 S ATOM 0 H CYS A 14 -2.587 -5.845 2.889 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.100 -5.005 0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.008 -3.777 3.240 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.205 -3.508 2.005 1.00 0.00 H new ATOM 177 N TYR A 15 0.650 -6.626 1.143 1.00 0.00 N ATOM 178 CA TYR A 15 1.658 -7.627 1.458 1.00 0.00 C ATOM 179 C TYR A 15 2.936 -6.967 1.962 1.00 0.00 C ATOM 180 O TYR A 15 3.722 -7.583 2.692 1.00 0.00 O ATOM 181 CB TYR A 15 1.968 -8.495 0.231 1.00 0.00 C ATOM 182 CG TYR A 15 0.827 -9.393 -0.211 1.00 0.00 C ATOM 183 CD1 TYR A 15 -0.400 -8.866 -0.599 1.00 0.00 C ATOM 184 CD2 TYR A 15 0.983 -10.774 -0.239 1.00 0.00 C ATOM 185 CE1 TYR A 15 -1.436 -9.688 -1.000 1.00 0.00 C ATOM 186 CE2 TYR A 15 -0.049 -11.601 -0.640 1.00 0.00 C ATOM 187 CZ TYR A 15 -1.255 -11.053 -1.019 1.00 0.00 C ATOM 188 OH TYR A 15 -2.283 -11.877 -1.417 1.00 0.00 O ATOM 0 H TYR A 15 0.629 -6.351 0.161 1.00 0.00 H new ATOM 0 HA TYR A 15 1.258 -8.265 2.246 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.243 -7.844 -0.599 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.837 -9.115 0.451 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.546 -7.796 -0.587 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.926 -11.208 0.058 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.383 -9.262 -1.297 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.089 -12.672 -0.656 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.989 -12.811 -1.373 1.00 0.00 H new ATOM 198 N THR A 16 3.152 -5.721 1.560 1.00 0.00 N ATOM 199 CA THR A 16 4.337 -4.995 1.959 1.00 0.00 C ATOM 200 C THR A 16 4.335 -4.674 3.448 1.00 0.00 C ATOM 201 O THR A 16 3.286 -4.579 4.086 1.00 0.00 O ATOM 202 CB THR A 16 4.516 -3.711 1.158 1.00 0.00 C ATOM 203 OG1 THR A 16 3.239 -3.226 0.715 1.00 0.00 O ATOM 204 CG2 THR A 16 5.435 -3.932 -0.034 1.00 0.00 C ATOM 0 H THR A 16 2.517 -5.197 0.957 1.00 0.00 H new ATOM 0 HA THR A 16 5.179 -5.655 1.748 1.00 0.00 H new ATOM 0 HB THR A 16 4.977 -2.966 1.807 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.148 -2.280 0.954 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.544 -2.999 -0.587 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.413 -4.263 0.317 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.007 -4.693 -0.687 1.00 0.00 H new ATOM 212 N GLN A 17 5.526 -4.520 3.990 1.00 0.00 N ATOM 213 CA GLN A 17 5.697 -4.230 5.407 1.00 0.00 C ATOM 214 C GLN A 17 5.621 -2.737 5.684 1.00 0.00 C ATOM 215 O GLN A 17 6.163 -1.928 4.926 1.00 0.00 O ATOM 216 CB GLN A 17 7.025 -4.801 5.905 1.00 0.00 C ATOM 217 CG GLN A 17 7.105 -6.313 5.784 1.00 0.00 C ATOM 218 CD GLN A 17 5.979 -7.009 6.527 1.00 0.00 C ATOM 219 OE1 GLN A 17 5.875 -6.910 7.746 1.00 0.00 O ATOM 220 NE2 GLN A 17 5.118 -7.700 5.795 1.00 0.00 N ATOM 0 H GLN A 17 6.400 -4.591 3.469 1.00 0.00 H new ATOM 0 HA GLN A 17 4.880 -4.707 5.949 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.842 -4.353 5.339 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.167 -4.518 6.948 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.071 -6.594 4.731 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.063 -6.657 6.175 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.240 -7.758 4.784 1.00 0.00 H new ATOM 0 HE22 GLN A 17 4.333 -8.174 6.242 1.00 0.00 H new ATOM 229 N GLY A 18 4.934 -2.390 6.771 1.00 0.00 N ATOM 230 CA GLY A 18 4.767 -0.998 7.160 1.00 0.00 C ATOM 231 C GLY A 18 3.918 -0.228 6.172 1.00 0.00 C ATOM 232 O GLY A 18 3.911 1.002 6.168 1.00 0.00 O ATOM 0 H GLY A 18 4.484 -3.058 7.397 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.307 -0.951 8.147 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.746 -0.525 7.242 1.00 0.00 H new ATOM 236 N CYS A 19 3.210 -0.964 5.337 1.00 0.00 N ATOM 237 CA CYS A 19 2.351 -0.386 4.321 1.00 0.00 C ATOM 238 C CYS A 19 0.897 -0.410 4.769 1.00 0.00 C ATOM 239 O CYS A 19 0.414 -1.409 5.300 1.00 0.00 O ATOM 240 CB CYS A 19 2.565 -1.152 3.018 1.00 0.00 C ATOM 241 SG CYS A 19 4.198 -0.816 2.280 1.00 0.00 S ATOM 0 H CYS A 19 3.214 -1.984 5.344 1.00 0.00 H new ATOM 0 HA CYS A 19 2.606 0.661 4.159 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.467 -2.221 3.207 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.784 -0.881 2.307 1.00 0.00 H new ATOM 246 N THR A 20 0.211 0.703 4.567 1.00 0.00 N ATOM 247 CA THR A 20 -1.181 0.830 4.961 1.00 0.00 C ATOM 248 C THR A 20 -2.073 0.874 3.736 1.00 0.00 C ATOM 249 O THR A 20 -1.687 1.432 2.706 1.00 0.00 O ATOM 250 CB THR A 20 -1.410 2.098 5.812 1.00 0.00 C ATOM 251 OG1 THR A 20 -0.879 3.248 5.137 1.00 0.00 O ATOM 252 CG2 THR A 20 -0.752 1.961 7.177 1.00 0.00 C ATOM 0 H THR A 20 0.600 1.538 4.129 1.00 0.00 H new ATOM 0 HA THR A 20 -1.434 -0.042 5.565 1.00 0.00 H new ATOM 0 HB THR A 20 -2.484 2.222 5.952 1.00 0.00 H new ATOM 0 HG1 THR A 20 0.095 3.167 5.070 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.927 2.867 7.758 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.177 1.105 7.702 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.320 1.813 7.051 1.00 0.00 H new ATOM 260 N CYS A 21 -3.253 0.284 3.835 1.00 0.00 N ATOM 261 CA CYS A 21 -4.174 0.266 2.715 1.00 0.00 C ATOM 262 C CYS A 21 -4.610 1.680 2.364 1.00 0.00 C ATOM 263 O CYS A 21 -5.214 2.385 3.169 1.00 0.00 O ATOM 264 CB CYS A 21 -5.396 -0.596 3.023 1.00 0.00 C ATOM 265 SG CYS A 21 -6.355 -1.049 1.544 1.00 0.00 S ATOM 0 H CYS A 21 -3.592 -0.185 4.674 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.655 -0.168 1.861 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.071 -1.505 3.529 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.044 -0.060 3.716 1.00 0.00 H new ATOM 270 N SER A 22 -4.289 2.083 1.153 1.00 0.00 N ATOM 271 CA SER A 22 -4.627 3.397 0.652 1.00 0.00 C ATOM 272 C SER A 22 -5.146 3.254 -0.765 1.00 0.00 C ATOM 273 O SER A 22 -4.430 3.562 -1.717 1.00 0.00 O ATOM 274 CB SER A 22 -3.397 4.305 0.679 1.00 0.00 C ATOM 275 OG SER A 22 -2.822 4.344 1.976 1.00 0.00 O ATOM 0 H SER A 22 -3.782 1.503 0.484 1.00 0.00 H new ATOM 0 HA SER A 22 -5.394 3.848 1.281 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.660 3.946 -0.039 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.677 5.312 0.371 1.00 0.00 H new ATOM 0 HG SER A 22 -2.446 3.466 2.194 1.00 0.00 H new ATOM 281 N TRP A 23 -6.370 2.733 -0.880 1.00 0.00 N ATOM 282 CA TRP A 23 -7.017 2.477 -2.169 1.00 0.00 C ATOM 283 C TRP A 23 -6.646 3.521 -3.219 1.00 0.00 C ATOM 284 O TRP A 23 -6.764 4.726 -2.990 1.00 0.00 O ATOM 285 CB TRP A 23 -8.539 2.437 -2.001 1.00 0.00 C ATOM 286 CG TRP A 23 -9.258 1.940 -3.219 1.00 0.00 C ATOM 287 CD1 TRP A 23 -9.277 0.661 -3.696 1.00 0.00 C ATOM 288 CD2 TRP A 23 -10.046 2.718 -4.129 1.00 0.00 C ATOM 289 NE1 TRP A 23 -10.035 0.593 -4.838 1.00 0.00 N ATOM 290 CE2 TRP A 23 -10.520 1.841 -5.124 1.00 0.00 C ATOM 291 CE3 TRP A 23 -10.403 4.068 -4.195 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -11.329 2.274 -6.172 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.206 4.495 -5.236 1.00 0.00 C ATOM 294 CH2 TRP A 23 -11.662 3.600 -6.211 1.00 0.00 C ATOM 0 H TRP A 23 -6.943 2.475 -0.077 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.658 1.509 -2.520 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -8.787 1.797 -1.155 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.897 3.438 -1.759 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.769 -0.176 -3.241 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.209 -0.250 -5.385 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.058 4.765 -3.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -11.681 1.587 -6.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.486 5.536 -5.298 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.290 3.964 -7.011 1.00 0.00 H new ATOM 305 N PRO A 24 -6.176 3.056 -4.383 1.00 0.00 N ATOM 306 CA PRO A 24 -6.028 1.640 -4.680 1.00 0.00 C ATOM 307 C PRO A 24 -4.600 1.105 -4.497 1.00 0.00 C ATOM 308 O PRO A 24 -4.199 0.172 -5.190 1.00 0.00 O ATOM 309 CB PRO A 24 -6.419 1.605 -6.158 1.00 0.00 C ATOM 310 CG PRO A 24 -6.032 2.954 -6.706 1.00 0.00 C ATOM 311 CD PRO A 24 -5.768 3.868 -5.529 1.00 0.00 C ATOM 0 HA PRO A 24 -6.622 1.015 -4.013 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.899 0.804 -6.683 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.487 1.424 -6.278 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.145 2.872 -7.334 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.829 3.356 -7.332 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.718 4.154 -5.468 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.346 4.790 -5.596 1.00 0.00 H new ATOM 319 N ILE A 25 -3.833 1.679 -3.573 1.00 0.00 N ATOM 320 CA ILE A 25 -2.453 1.233 -3.341 1.00 0.00 C ATOM 321 C ILE A 25 -2.154 1.063 -1.851 1.00 0.00 C ATOM 322 O ILE A 25 -3.062 1.028 -1.024 1.00 0.00 O ATOM 323 CB ILE A 25 -1.438 2.241 -3.929 1.00 0.00 C ATOM 324 CG1 ILE A 25 -1.521 3.577 -3.173 1.00 0.00 C ATOM 325 CG2 ILE A 25 -1.677 2.441 -5.422 1.00 0.00 C ATOM 326 CD1 ILE A 25 -0.751 4.703 -3.827 1.00 0.00 C ATOM 0 H ILE A 25 -4.136 2.448 -2.975 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.353 0.269 -3.839 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.433 1.837 -3.805 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.568 3.869 -3.086 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.145 3.434 -2.160 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.952 3.154 -5.814 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.565 1.488 -5.939 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.685 2.824 -5.581 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.859 5.611 -3.233 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.303 4.434 -3.890 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.142 4.876 -4.830 1.00 0.00 H new ATOM 338 N CYS A 26 -0.873 0.974 -1.524 1.00 0.00 N ATOM 339 CA CYS A 26 -0.431 0.831 -0.143 1.00 0.00 C ATOM 340 C CYS A 26 0.577 1.933 0.184 1.00 0.00 C ATOM 341 O CYS A 26 1.421 2.279 -0.647 1.00 0.00 O ATOM 342 CB CYS A 26 0.178 -0.557 0.084 1.00 0.00 C ATOM 343 SG CYS A 26 -0.956 -1.936 -0.295 1.00 0.00 S ATOM 0 H CYS A 26 -0.113 0.999 -2.204 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.288 0.930 0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.072 -0.655 -0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.497 -0.637 1.123 1.00 0.00 H new ATOM 348 N LYS A 27 0.459 2.516 1.373 1.00 0.00 N ATOM 349 CA LYS A 27 1.329 3.615 1.786 1.00 0.00 C ATOM 350 C LYS A 27 2.144 3.263 3.033 1.00 0.00 C ATOM 351 O LYS A 27 1.585 3.000 4.095 1.00 0.00 O ATOM 352 CB LYS A 27 0.460 4.845 2.068 1.00 0.00 C ATOM 353 CG LYS A 27 1.243 6.125 2.282 1.00 0.00 C ATOM 354 CD LYS A 27 0.363 7.268 2.783 1.00 0.00 C ATOM 355 CE LYS A 27 -0.809 7.549 1.853 1.00 0.00 C ATOM 356 NZ LYS A 27 -2.059 6.877 2.309 1.00 0.00 N ATOM 0 H LYS A 27 -0.234 2.245 2.071 1.00 0.00 H new ATOM 0 HA LYS A 27 2.037 3.816 0.982 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.228 4.988 1.235 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.147 4.652 2.953 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.042 5.943 3.001 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.717 6.419 1.346 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.015 7.024 3.776 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.967 8.170 2.885 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.976 8.625 1.796 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.562 7.211 0.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.881 7.332 1.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.031 5.873 2.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.139 6.957 3.343 1.00 0.00 H new ATOM 370 N ARG A 28 3.462 3.295 2.901 1.00 0.00 N ATOM 371 CA ARG A 28 4.362 3.016 4.014 1.00 0.00 C ATOM 372 C ARG A 28 4.997 4.300 4.517 1.00 0.00 C ATOM 373 O ARG A 28 5.550 5.068 3.736 1.00 0.00 O ATOM 374 CB ARG A 28 5.463 2.036 3.606 1.00 0.00 C ATOM 375 CG ARG A 28 6.168 2.401 2.309 1.00 0.00 C ATOM 376 CD ARG A 28 7.437 1.587 2.109 1.00 0.00 C ATOM 377 NE ARG A 28 7.239 0.173 2.417 1.00 0.00 N ATOM 378 CZ ARG A 28 8.135 -0.777 2.162 1.00 0.00 C ATOM 379 NH1 ARG A 28 9.247 -0.488 1.492 1.00 0.00 N ATOM 380 NH2 ARG A 28 7.907 -2.021 2.569 1.00 0.00 N ATOM 0 H ARG A 28 3.937 3.514 2.025 1.00 0.00 H new ATOM 0 HA ARG A 28 3.769 2.565 4.809 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.201 1.982 4.406 1.00 0.00 H new ATOM 0 HB3 ARG A 28 5.030 1.041 3.504 1.00 0.00 H new ATOM 0 HG2 ARG A 28 5.493 2.235 1.469 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.414 3.463 2.315 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.773 1.689 1.077 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.228 1.988 2.743 1.00 0.00 H new ATOM 0 HE ARG A 28 6.360 -0.103 2.854 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.416 0.465 1.171 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.931 -1.220 1.299 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.049 -2.243 3.074 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.590 -2.754 2.377 1.00 0.00 H new ATOM 394 N ASN A 29 4.918 4.518 5.824 1.00 0.00 N ATOM 395 CA ASN A 29 5.495 5.711 6.464 1.00 0.00 C ATOM 396 C ASN A 29 5.043 7.000 5.776 1.00 0.00 C ATOM 397 O ASN A 29 5.806 7.955 5.663 1.00 0.00 O ATOM 398 CB ASN A 29 7.030 5.637 6.471 1.00 0.00 C ATOM 399 CG ASN A 29 7.584 4.644 7.481 1.00 0.00 C ATOM 400 OD1 ASN A 29 6.719 4.069 8.306 1.00 0.00 O flip ATOM 401 ND2 ASN A 29 8.788 4.405 7.530 1.00 0.00 N flip ATOM 0 H ASN A 29 4.456 3.881 6.474 1.00 0.00 H new ATOM 0 HA ASN A 29 5.132 5.730 7.491 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.377 5.362 5.475 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.433 6.626 6.687 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.426 4.865 6.880 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.150 3.747 8.220 1.00 0.00 H new