USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 203 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 30 GLU C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 30 GLU C :(NH2R) USER MOD Set 1.1: A 18 SER OG : rot -79:sc= 0.683 USER MOD Set 1.2: A 19 ASN :FLIP amide:sc= -1.52 F(o=-2.5,f=-0.83) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc=-0.00065 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.405 USER MOD Single : A 10 THR OG1 : rot -76:sc= -0.0621 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc=-0.00208 USER MOD Single : A 24 ASN :FLIP amide:sc= -1.99 F(o=-4.8!,f=-2) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.729 -0.942 -6.365 1.00 0.00 N ATOM 2 CA SER A 1 -3.793 -0.393 -5.469 1.00 0.00 C ATOM 3 C SER A 1 -4.292 -1.460 -4.489 1.00 0.00 C ATOM 4 O SER A 1 -4.270 -2.641 -4.780 1.00 0.00 O ATOM 5 CB SER A 1 -4.969 0.113 -6.331 1.00 0.00 C ATOM 6 OG SER A 1 -5.300 -0.981 -7.176 1.00 0.00 O ATOM 0 H3 SER A 1 -2.408 -0.199 -7.019 1.00 0.00 H new ATOM 0 HA SER A 1 -3.373 0.429 -4.890 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.817 0.404 -5.711 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.684 0.990 -6.913 1.00 0.00 H new ATOM 0 HG SER A 1 -6.048 -0.731 -7.757 1.00 0.00 H new ATOM 12 N CYS A 2 -4.727 -0.984 -3.352 1.00 0.00 N ATOM 13 CA CYS A 2 -5.254 -1.859 -2.268 1.00 0.00 C ATOM 14 C CYS A 2 -6.791 -1.758 -2.219 1.00 0.00 C ATOM 15 O CYS A 2 -7.383 -1.799 -1.157 1.00 0.00 O ATOM 16 CB CYS A 2 -4.634 -1.393 -0.940 1.00 0.00 C ATOM 17 SG CYS A 2 -2.990 -0.642 -0.952 1.00 0.00 S ATOM 0 H CYS A 2 -4.738 0.010 -3.125 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.992 -2.901 -2.451 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.320 -0.674 -0.492 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.596 -2.256 -0.275 1.00 0.00 H new ATOM 22 N VAL A 3 -7.359 -1.637 -3.395 1.00 0.00 N ATOM 23 CA VAL A 3 -8.847 -1.512 -3.628 1.00 0.00 C ATOM 24 C VAL A 3 -9.719 -2.070 -2.506 1.00 0.00 C ATOM 25 O VAL A 3 -10.535 -1.372 -1.935 1.00 0.00 O ATOM 26 CB VAL A 3 -9.197 -2.230 -4.947 1.00 0.00 C ATOM 27 CG1 VAL A 3 -10.669 -1.937 -5.333 1.00 0.00 C ATOM 28 CG2 VAL A 3 -8.269 -1.683 -6.030 1.00 0.00 C ATOM 0 H VAL A 3 -6.820 -1.618 -4.261 1.00 0.00 H new ATOM 0 HA VAL A 3 -9.065 -0.445 -3.667 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.074 -3.308 -4.838 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.909 -2.447 -6.266 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.330 -2.294 -4.543 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.805 -0.863 -5.462 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.490 -2.171 -6.979 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.421 -0.608 -6.130 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.233 -1.879 -5.754 1.00 0.00 H new ATOM 38 N TYR A 4 -9.503 -3.326 -2.244 1.00 0.00 N ATOM 39 CA TYR A 4 -10.259 -4.027 -1.177 1.00 0.00 C ATOM 40 C TYR A 4 -9.157 -4.606 -0.301 1.00 0.00 C ATOM 41 O TYR A 4 -9.071 -4.354 0.885 1.00 0.00 O ATOM 42 CB TYR A 4 -11.105 -5.124 -1.813 1.00 0.00 C ATOM 43 CG TYR A 4 -12.509 -4.580 -2.122 1.00 0.00 C ATOM 44 CD1 TYR A 4 -13.424 -4.374 -1.106 1.00 0.00 C ATOM 45 CD2 TYR A 4 -12.878 -4.287 -3.421 1.00 0.00 C ATOM 46 CE1 TYR A 4 -14.683 -3.882 -1.385 1.00 0.00 C ATOM 47 CE2 TYR A 4 -14.136 -3.796 -3.699 1.00 0.00 C ATOM 48 CZ TYR A 4 -15.047 -3.591 -2.683 1.00 0.00 C ATOM 49 OH TYR A 4 -16.306 -3.098 -2.962 1.00 0.00 O ATOM 0 H TYR A 4 -8.822 -3.906 -2.734 1.00 0.00 H new ATOM 0 HA TYR A 4 -10.943 -3.394 -0.612 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -10.631 -5.477 -2.729 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.175 -5.979 -1.140 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -13.151 -4.600 -0.086 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -12.175 -4.444 -4.226 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -15.388 -3.724 -0.582 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -14.410 -3.570 -4.719 1.00 0.00 H new ATOM 0 HH TYR A 4 -16.392 -2.948 -3.927 1.00 0.00 H new ATOM 59 N ILE A 5 -8.345 -5.379 -0.970 1.00 0.00 N ATOM 60 CA ILE A 5 -7.188 -6.057 -0.353 1.00 0.00 C ATOM 61 C ILE A 5 -6.125 -5.000 0.003 1.00 0.00 C ATOM 62 O ILE A 5 -6.077 -3.988 -0.657 1.00 0.00 O ATOM 63 CB ILE A 5 -6.619 -7.068 -1.362 1.00 0.00 C ATOM 64 CG1 ILE A 5 -6.472 -6.423 -2.781 1.00 0.00 C ATOM 65 CG2 ILE A 5 -7.565 -8.280 -1.439 1.00 0.00 C ATOM 66 CD1 ILE A 5 -5.303 -7.080 -3.535 1.00 0.00 C ATOM 0 H ILE A 5 -8.450 -5.571 -1.966 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.485 -6.582 0.555 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.630 -7.381 -1.029 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.396 -6.548 -3.345 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.299 -5.351 -2.687 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.171 -9.004 -2.152 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.642 -8.744 -0.456 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.552 -7.951 -1.764 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.206 -6.627 -4.522 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.380 -6.932 -2.975 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.494 -8.148 -3.643 1.00 0.00 H new ATOM 78 N PRO A 6 -5.311 -5.226 1.005 1.00 0.00 N ATOM 79 CA PRO A 6 -4.087 -4.406 1.263 1.00 0.00 C ATOM 80 C PRO A 6 -3.114 -4.448 0.067 1.00 0.00 C ATOM 81 O PRO A 6 -3.402 -5.046 -0.953 1.00 0.00 O ATOM 82 CB PRO A 6 -3.472 -4.982 2.537 1.00 0.00 C ATOM 83 CG PRO A 6 -4.192 -6.307 2.813 1.00 0.00 C ATOM 84 CD PRO A 6 -5.501 -6.304 2.004 1.00 0.00 C ATOM 0 HA PRO A 6 -4.326 -3.350 1.389 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.401 -5.142 2.412 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.596 -4.293 3.372 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.565 -7.151 2.524 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.400 -6.415 3.877 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.673 -7.267 1.523 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.363 -6.108 2.642 1.00 0.00 H new ATOM 92 N CYS A 7 -1.986 -3.808 0.238 1.00 0.00 N ATOM 93 CA CYS A 7 -0.959 -3.775 -0.853 1.00 0.00 C ATOM 94 C CYS A 7 -0.205 -5.105 -0.851 1.00 0.00 C ATOM 95 O CYS A 7 -0.119 -5.766 -1.866 1.00 0.00 O ATOM 96 CB CYS A 7 0.033 -2.617 -0.611 1.00 0.00 C ATOM 97 SG CYS A 7 1.186 -2.268 -1.959 1.00 0.00 S ATOM 0 H CYS A 7 -1.729 -3.305 1.087 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.448 -3.621 -1.815 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.539 -1.712 -0.405 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.610 -2.841 0.286 1.00 0.00 H new ATOM 102 N THR A 8 0.307 -5.439 0.311 1.00 0.00 N ATOM 103 CA THR A 8 1.087 -6.702 0.551 1.00 0.00 C ATOM 104 C THR A 8 2.027 -7.101 -0.582 1.00 0.00 C ATOM 105 O THR A 8 2.207 -8.260 -0.903 1.00 0.00 O ATOM 106 CB THR A 8 0.088 -7.854 0.835 1.00 0.00 C ATOM 107 OG1 THR A 8 -1.042 -7.678 -0.011 1.00 0.00 O ATOM 108 CG2 THR A 8 -0.436 -7.654 2.237 1.00 0.00 C ATOM 0 H THR A 8 0.211 -4.859 1.144 1.00 0.00 H new ATOM 0 HA THR A 8 1.736 -6.507 1.405 1.00 0.00 H new ATOM 0 HB THR A 8 0.569 -8.821 0.689 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.687 -8.398 0.151 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.145 -8.447 2.477 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.394 -7.683 2.943 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.936 -6.688 2.304 1.00 0.00 H new ATOM 116 N VAL A 9 2.598 -6.077 -1.147 1.00 0.00 N ATOM 117 CA VAL A 9 3.556 -6.256 -2.273 1.00 0.00 C ATOM 118 C VAL A 9 4.672 -5.227 -2.072 1.00 0.00 C ATOM 119 O VAL A 9 5.818 -5.582 -1.876 1.00 0.00 O ATOM 120 CB VAL A 9 2.805 -6.030 -3.630 1.00 0.00 C ATOM 121 CG1 VAL A 9 3.824 -5.930 -4.794 1.00 0.00 C ATOM 122 CG2 VAL A 9 1.881 -7.241 -3.916 1.00 0.00 C ATOM 0 H VAL A 9 2.440 -5.108 -0.872 1.00 0.00 H new ATOM 0 HA VAL A 9 3.978 -7.261 -2.296 1.00 0.00 H new ATOM 0 HB VAL A 9 2.227 -5.109 -3.556 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.291 -5.773 -5.732 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.499 -5.093 -4.616 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.400 -6.854 -4.854 1.00 0.00 H new ATOM 0 HG21 VAL A 9 1.358 -7.085 -4.860 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.480 -8.149 -3.979 1.00 0.00 H new ATOM 0 HG23 VAL A 9 1.154 -7.342 -3.111 1.00 0.00 H new ATOM 132 N THR A 10 4.290 -3.977 -2.129 1.00 0.00 N ATOM 133 CA THR A 10 5.271 -2.861 -1.949 1.00 0.00 C ATOM 134 C THR A 10 5.317 -2.449 -0.469 1.00 0.00 C ATOM 135 O THR A 10 6.172 -1.687 -0.067 1.00 0.00 O ATOM 136 CB THR A 10 4.852 -1.657 -2.823 1.00 0.00 C ATOM 137 OG1 THR A 10 3.658 -1.157 -2.250 1.00 0.00 O ATOM 138 CG2 THR A 10 4.434 -2.075 -4.248 1.00 0.00 C ATOM 0 H THR A 10 3.329 -3.677 -2.294 1.00 0.00 H new ATOM 0 HA THR A 10 6.262 -3.194 -2.256 1.00 0.00 H new ATOM 0 HB THR A 10 5.692 -0.963 -2.869 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.911 -1.746 -2.485 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.150 -1.190 -4.818 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.270 -2.571 -4.741 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.587 -2.759 -4.193 1.00 0.00 H new ATOM 146 N ALA A 11 4.391 -2.964 0.306 1.00 0.00 N ATOM 147 CA ALA A 11 4.332 -2.647 1.762 1.00 0.00 C ATOM 148 C ALA A 11 5.662 -3.005 2.458 1.00 0.00 C ATOM 149 O ALA A 11 5.951 -2.524 3.537 1.00 0.00 O ATOM 150 CB ALA A 11 3.181 -3.442 2.390 1.00 0.00 C ATOM 0 H ALA A 11 3.663 -3.601 -0.019 1.00 0.00 H new ATOM 0 HA ALA A 11 4.165 -1.578 1.891 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.125 -3.221 3.456 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.242 -3.163 1.911 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.356 -4.509 2.250 1.00 0.00 H new ATOM 156 N LEU A 12 6.419 -3.848 1.795 1.00 0.00 N ATOM 157 CA LEU A 12 7.742 -4.321 2.291 1.00 0.00 C ATOM 158 C LEU A 12 8.676 -3.166 2.680 1.00 0.00 C ATOM 159 O LEU A 12 9.387 -3.263 3.661 1.00 0.00 O ATOM 160 CB LEU A 12 8.394 -5.182 1.178 1.00 0.00 C ATOM 161 CG LEU A 12 8.091 -6.689 1.431 1.00 0.00 C ATOM 162 CD1 LEU A 12 7.946 -7.429 0.081 1.00 0.00 C ATOM 163 CD2 LEU A 12 9.251 -7.320 2.237 1.00 0.00 C ATOM 0 H LEU A 12 6.156 -4.241 0.891 1.00 0.00 H new ATOM 0 HA LEU A 12 7.582 -4.906 3.197 1.00 0.00 H new ATOM 0 HB2 LEU A 12 8.010 -4.883 0.203 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.471 -5.016 1.161 1.00 0.00 H new ATOM 0 HG LEU A 12 7.161 -6.777 1.993 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.734 -8.482 0.264 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.128 -6.988 -0.489 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.873 -7.339 -0.485 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.039 -8.374 2.414 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.179 -7.226 1.673 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.353 -6.805 3.192 1.00 0.00 H new ATOM 175 N LEU A 13 8.640 -2.112 1.903 1.00 0.00 N ATOM 176 CA LEU A 13 9.494 -0.930 2.173 1.00 0.00 C ATOM 177 C LEU A 13 8.786 0.073 3.095 1.00 0.00 C ATOM 178 O LEU A 13 9.413 0.968 3.626 1.00 0.00 O ATOM 179 CB LEU A 13 9.868 -0.253 0.822 1.00 0.00 C ATOM 180 CG LEU A 13 8.598 0.215 0.053 1.00 0.00 C ATOM 181 CD1 LEU A 13 8.657 1.737 -0.230 1.00 0.00 C ATOM 182 CD2 LEU A 13 8.506 -0.544 -1.294 1.00 0.00 C ATOM 0 H LEU A 13 8.042 -2.026 1.081 1.00 0.00 H new ATOM 0 HA LEU A 13 10.399 -1.261 2.683 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.518 0.602 1.009 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.432 -0.953 0.206 1.00 0.00 H new ATOM 0 HG LEU A 13 7.723 0.004 0.668 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.760 2.042 -0.768 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.717 2.280 0.713 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.536 1.961 -0.834 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.618 -0.219 -1.835 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.393 -0.333 -1.892 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.443 -1.616 -1.104 1.00 0.00 H new ATOM 194 N GLY A 14 7.499 -0.125 3.251 1.00 0.00 N ATOM 195 CA GLY A 14 6.660 0.758 4.117 1.00 0.00 C ATOM 196 C GLY A 14 5.634 1.531 3.288 1.00 0.00 C ATOM 197 O GLY A 14 5.230 2.611 3.676 1.00 0.00 O ATOM 0 H GLY A 14 6.984 -0.882 2.802 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.147 0.155 4.866 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.299 1.458 4.655 1.00 0.00 H new ATOM 201 N CYS A 15 5.240 0.961 2.173 1.00 0.00 N ATOM 202 CA CYS A 15 4.239 1.650 1.304 1.00 0.00 C ATOM 203 C CYS A 15 2.797 1.445 1.816 1.00 0.00 C ATOM 204 O CYS A 15 2.046 0.604 1.361 1.00 0.00 O ATOM 205 CB CYS A 15 4.408 1.119 -0.141 1.00 0.00 C ATOM 206 SG CYS A 15 4.152 2.385 -1.410 1.00 0.00 S ATOM 0 H CYS A 15 5.566 0.057 1.832 1.00 0.00 H new ATOM 0 HA CYS A 15 4.417 2.725 1.327 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.409 0.702 -0.252 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.703 0.304 -0.305 1.00 0.00 H new ATOM 211 N SER A 16 2.489 2.271 2.785 1.00 0.00 N ATOM 212 CA SER A 16 1.160 2.303 3.475 1.00 0.00 C ATOM 213 C SER A 16 -0.016 2.550 2.521 1.00 0.00 C ATOM 214 O SER A 16 -0.033 3.528 1.798 1.00 0.00 O ATOM 215 CB SER A 16 1.183 3.413 4.525 1.00 0.00 C ATOM 216 OG SER A 16 2.286 3.092 5.361 1.00 0.00 O ATOM 0 H SER A 16 3.145 2.964 3.145 1.00 0.00 H new ATOM 0 HA SER A 16 1.006 1.321 3.923 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.307 4.393 4.064 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.252 3.443 5.091 1.00 0.00 H new ATOM 0 HG SER A 16 2.369 3.767 6.067 1.00 0.00 H new ATOM 222 N CYS A 17 -0.968 1.653 2.564 1.00 0.00 N ATOM 223 CA CYS A 17 -2.178 1.757 1.689 1.00 0.00 C ATOM 224 C CYS A 17 -3.068 2.972 2.009 1.00 0.00 C ATOM 225 O CYS A 17 -4.051 2.873 2.718 1.00 0.00 O ATOM 226 CB CYS A 17 -2.981 0.458 1.839 1.00 0.00 C ATOM 227 SG CYS A 17 -2.355 -0.976 0.936 1.00 0.00 S ATOM 0 H CYS A 17 -0.959 0.839 3.178 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.840 1.903 0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.026 0.203 2.898 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.004 0.648 1.513 1.00 0.00 H new ATOM 232 N SER A 18 -2.673 4.091 1.460 1.00 0.00 N ATOM 233 CA SER A 18 -3.421 5.367 1.659 1.00 0.00 C ATOM 234 C SER A 18 -4.421 5.420 0.500 1.00 0.00 C ATOM 235 O SER A 18 -4.003 5.359 -0.639 1.00 0.00 O ATOM 236 CB SER A 18 -2.431 6.541 1.592 1.00 0.00 C ATOM 237 OG SER A 18 -3.231 7.694 1.818 1.00 0.00 O ATOM 0 H SER A 18 -1.846 4.175 0.870 1.00 0.00 H new ATOM 0 HA SER A 18 -3.929 5.425 2.622 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.650 6.445 2.347 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.934 6.586 0.623 1.00 0.00 H new ATOM 0 HG SER A 18 -3.710 7.926 0.995 1.00 0.00 H new ATOM 243 N ASN A 19 -5.690 5.527 0.821 1.00 0.00 N ATOM 244 CA ASN A 19 -6.794 5.590 -0.199 1.00 0.00 C ATOM 245 C ASN A 19 -6.593 4.511 -1.273 1.00 0.00 C ATOM 246 O ASN A 19 -6.682 4.738 -2.464 1.00 0.00 O ATOM 247 CB ASN A 19 -6.840 7.017 -0.858 1.00 0.00 C ATOM 248 CG ASN A 19 -5.487 7.500 -1.392 1.00 0.00 C ATOM 249 OD1 ASN A 19 -4.732 8.234 -0.621 1.00 0.00 O flip ATOM 250 ND2 ASN A 19 -5.104 7.216 -2.509 1.00 0.00 N flip ATOM 0 H ASN A 19 -6.020 5.575 1.785 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.744 5.405 0.302 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.559 7.005 -1.677 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.206 7.734 -0.123 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -5.688 6.643 -3.118 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.198 7.551 -2.838 1.00 0.00 H new ATOM 257 N ARG A 20 -6.320 3.345 -0.748 1.00 0.00 N ATOM 258 CA ARG A 20 -6.074 2.111 -1.559 1.00 0.00 C ATOM 259 C ARG A 20 -4.933 2.286 -2.573 1.00 0.00 C ATOM 260 O ARG A 20 -4.975 1.796 -3.683 1.00 0.00 O ATOM 261 CB ARG A 20 -7.392 1.710 -2.289 1.00 0.00 C ATOM 262 CG ARG A 20 -8.363 1.017 -1.289 1.00 0.00 C ATOM 263 CD ARG A 20 -9.706 1.742 -1.301 1.00 0.00 C ATOM 264 NE ARG A 20 -9.573 2.992 -0.490 1.00 0.00 N ATOM 265 CZ ARG A 20 -10.621 3.692 -0.135 1.00 0.00 C ATOM 266 NH1 ARG A 20 -11.822 3.316 -0.489 1.00 0.00 N ATOM 267 NH2 ARG A 20 -10.432 4.769 0.575 1.00 0.00 N ATOM 0 H ARG A 20 -6.254 3.191 0.258 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.764 1.319 -0.877 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.865 2.595 -2.715 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.169 1.038 -3.117 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.500 -0.029 -1.563 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.939 1.030 -0.285 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.999 1.982 -2.323 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.486 1.103 -0.888 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.645 3.306 -0.207 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.948 2.471 -1.046 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.633 3.868 -0.208 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.487 5.046 0.839 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.229 5.334 0.866 1.00 0.00 H new ATOM 281 N VAL A 21 -3.941 3.017 -2.140 1.00 0.00 N ATOM 282 CA VAL A 21 -2.732 3.287 -2.978 1.00 0.00 C ATOM 283 C VAL A 21 -1.517 3.112 -2.059 1.00 0.00 C ATOM 284 O VAL A 21 -1.394 3.826 -1.081 1.00 0.00 O ATOM 285 CB VAL A 21 -2.781 4.734 -3.545 1.00 0.00 C ATOM 286 CG1 VAL A 21 -1.437 5.087 -4.238 1.00 0.00 C ATOM 287 CG2 VAL A 21 -3.892 4.808 -4.611 1.00 0.00 C ATOM 0 H VAL A 21 -3.916 3.450 -1.217 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.681 2.607 -3.828 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.968 5.428 -2.726 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.486 6.103 -4.630 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.625 5.016 -3.514 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.256 4.390 -5.056 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.939 5.818 -5.018 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.674 4.103 -5.413 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.850 4.556 -4.156 1.00 0.00 H new ATOM 297 N CYS A 22 -0.660 2.176 -2.388 1.00 0.00 N ATOM 298 CA CYS A 22 0.562 1.929 -1.555 1.00 0.00 C ATOM 299 C CYS A 22 1.350 3.263 -1.524 1.00 0.00 C ATOM 300 O CYS A 22 1.696 3.786 -2.565 1.00 0.00 O ATOM 301 CB CYS A 22 1.365 0.798 -2.218 1.00 0.00 C ATOM 302 SG CYS A 22 0.479 -0.626 -2.906 1.00 0.00 S ATOM 0 H CYS A 22 -0.754 1.569 -3.202 1.00 0.00 H new ATOM 0 HA CYS A 22 0.334 1.623 -0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.952 1.240 -3.023 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.071 0.420 -1.479 1.00 0.00 H new ATOM 307 N TYR A 23 1.600 3.765 -0.336 1.00 0.00 N ATOM 308 CA TYR A 23 2.344 5.062 -0.164 1.00 0.00 C ATOM 309 C TYR A 23 3.435 5.105 0.921 1.00 0.00 C ATOM 310 O TYR A 23 3.219 4.671 2.033 1.00 0.00 O ATOM 311 CB TYR A 23 1.307 6.163 0.141 1.00 0.00 C ATOM 312 CG TYR A 23 1.299 7.199 -0.983 1.00 0.00 C ATOM 313 CD1 TYR A 23 2.303 8.142 -1.075 1.00 0.00 C ATOM 314 CD2 TYR A 23 0.282 7.202 -1.912 1.00 0.00 C ATOM 315 CE1 TYR A 23 2.285 9.072 -2.088 1.00 0.00 C ATOM 316 CE2 TYR A 23 0.264 8.133 -2.924 1.00 0.00 C ATOM 317 CZ TYR A 23 1.267 9.075 -3.020 1.00 0.00 C ATOM 318 OH TYR A 23 1.253 10.008 -4.036 1.00 0.00 O ATOM 0 H TYR A 23 1.316 3.324 0.539 1.00 0.00 H new ATOM 0 HA TYR A 23 2.887 5.205 -1.099 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.316 5.722 0.247 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.544 6.645 1.089 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.104 8.149 -0.350 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.507 6.468 -1.845 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.074 9.806 -2.155 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.539 8.127 -3.647 1.00 0.00 H new ATOM 0 HH TYR A 23 0.466 9.864 -4.602 1.00 0.00 H new ATOM 328 N ASN A 24 4.570 5.645 0.557 1.00 0.00 N ATOM 329 CA ASN A 24 5.727 5.770 1.503 1.00 0.00 C ATOM 330 C ASN A 24 6.402 7.101 1.148 1.00 0.00 C ATOM 331 O ASN A 24 7.557 7.156 0.769 1.00 0.00 O ATOM 332 CB ASN A 24 6.697 4.576 1.295 1.00 0.00 C ATOM 333 CG ASN A 24 7.544 4.352 2.537 1.00 0.00 C ATOM 334 OD1 ASN A 24 8.150 3.209 2.629 1.00 0.00 O flip ATOM 335 ND2 ASN A 24 7.672 5.182 3.415 1.00 0.00 N flip ATOM 0 H ASN A 24 4.750 6.014 -0.377 1.00 0.00 H new ATOM 0 HA ASN A 24 5.419 5.754 2.548 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.129 3.674 1.068 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.342 4.770 0.438 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.195 6.080 3.341 1.00 0.00 H new ATOM 0 HD22 ASN A 24 8.257 4.980 4.226 1.00 0.00 H new ATOM 342 N GLY A 25 5.628 8.150 1.288 1.00 0.00 N ATOM 343 CA GLY A 25 6.092 9.526 0.986 1.00 0.00 C ATOM 344 C GLY A 25 5.861 9.787 -0.514 1.00 0.00 C ATOM 345 O GLY A 25 5.591 10.894 -0.937 1.00 0.00 O ATOM 0 H GLY A 25 4.662 8.099 1.611 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.547 10.253 1.588 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.148 9.635 1.234 1.00 0.00 H new ATOM 349 N ILE A 26 5.982 8.714 -1.253 1.00 0.00 N ATOM 350 CA ILE A 26 5.803 8.691 -2.731 1.00 0.00 C ATOM 351 C ILE A 26 5.277 7.260 -3.003 1.00 0.00 C ATOM 352 O ILE A 26 5.679 6.340 -2.313 1.00 0.00 O ATOM 353 CB ILE A 26 7.194 8.978 -3.384 1.00 0.00 C ATOM 354 CG1 ILE A 26 7.021 9.647 -4.775 1.00 0.00 C ATOM 355 CG2 ILE A 26 8.046 7.694 -3.525 1.00 0.00 C ATOM 356 CD1 ILE A 26 8.263 10.492 -5.108 1.00 0.00 C ATOM 0 H ILE A 26 6.212 7.800 -0.862 1.00 0.00 H new ATOM 0 HA ILE A 26 5.117 9.433 -3.140 1.00 0.00 H new ATOM 0 HB ILE A 26 7.722 9.660 -2.718 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.874 8.884 -5.539 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.131 10.276 -4.777 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.004 7.941 -3.983 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.217 7.260 -2.540 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.519 6.975 -4.152 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.135 10.958 -6.085 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.390 11.266 -4.351 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.145 9.852 -5.125 1.00 0.00 H new ATOM 368 N PRO A 27 4.408 7.082 -3.970 1.00 0.00 N ATOM 369 CA PRO A 27 3.713 5.788 -4.177 1.00 0.00 C ATOM 370 C PRO A 27 4.695 4.700 -4.637 1.00 0.00 C ATOM 371 O PRO A 27 5.869 4.956 -4.829 1.00 0.00 O ATOM 372 CB PRO A 27 2.634 6.070 -5.200 1.00 0.00 C ATOM 373 CG PRO A 27 3.000 7.358 -5.866 1.00 0.00 C ATOM 374 CD PRO A 27 3.990 8.091 -4.971 1.00 0.00 C ATOM 0 HA PRO A 27 3.278 5.402 -3.255 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.571 5.262 -5.929 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.657 6.145 -4.722 1.00 0.00 H new ATOM 0 HG2 PRO A 27 3.441 7.168 -6.845 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.111 7.968 -6.029 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.842 8.460 -5.542 1.00 0.00 H new ATOM 0 HD3 PRO A 27 3.528 8.955 -4.494 1.00 0.00 H new ATOM 382 N CYS A 28 4.171 3.515 -4.798 1.00 0.00 N ATOM 383 CA CYS A 28 5.001 2.348 -5.243 1.00 0.00 C ATOM 384 C CYS A 28 4.173 1.476 -6.200 1.00 0.00 C ATOM 385 O CYS A 28 4.491 0.324 -6.421 1.00 0.00 O ATOM 386 CB CYS A 28 5.429 1.541 -3.992 1.00 0.00 C ATOM 387 SG CYS A 28 5.846 2.487 -2.506 1.00 0.00 S ATOM 0 H CYS A 28 3.187 3.299 -4.638 1.00 0.00 H new ATOM 0 HA CYS A 28 5.893 2.687 -5.770 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.622 0.853 -3.740 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.293 0.933 -4.260 1.00 0.00 H new ATOM 392 N ALA A 29 3.136 2.075 -6.738 1.00 0.00 N ATOM 393 CA ALA A 29 2.202 1.393 -7.694 1.00 0.00 C ATOM 394 C ALA A 29 1.381 0.320 -6.964 1.00 0.00 C ATOM 395 O ALA A 29 1.627 0.039 -5.806 1.00 0.00 O ATOM 396 CB ALA A 29 3.011 0.738 -8.848 1.00 0.00 C ATOM 0 H ALA A 29 2.890 3.046 -6.546 1.00 0.00 H new ATOM 0 HA ALA A 29 1.522 2.137 -8.108 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.326 0.245 -9.538 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.572 1.506 -9.380 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.703 0.003 -8.436 1.00 0.00 H new ATOM 402 N GLU A 30 0.431 -0.237 -7.677 1.00 0.00 N ATOM 403 CA GLU A 30 -0.476 -1.304 -7.136 1.00 0.00 C ATOM 404 C GLU A 30 -1.466 -0.681 -6.141 1.00 0.00 C ATOM 405 O GLU A 30 -1.069 0.005 -5.219 1.00 0.00 O ATOM 406 CB GLU A 30 0.359 -2.413 -6.417 1.00 0.00 C ATOM 407 CG GLU A 30 -0.463 -3.723 -6.317 1.00 0.00 C ATOM 408 CD GLU A 30 0.086 -4.750 -7.322 1.00 0.00 C ATOM 409 OE1 GLU A 30 -0.387 -4.716 -8.446 1.00 0.00 O ATOM 410 OE2 GLU A 30 0.949 -5.510 -6.908 1.00 0.00 O ATOM 0 H GLU A 30 0.240 0.013 -8.647 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.023 -1.755 -7.964 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.283 -2.596 -6.966 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.642 -2.076 -5.420 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -0.408 -4.123 -5.305 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.514 -3.522 -6.523 1.00 0.00 H new TER 417 GLU A 30