USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 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 180:sc= 0 USER MOD Set 1.2: A 19 ASN : amide:sc= -2.57 X(o=-2.6,f=-2.5) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 53:sc= -0.256 USER MOD Single : A 10 THR OG1 : rot -94:sc= -0.11! USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -5.03! K(o=-5!,f=-2.6) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.676 -0.711 -6.704 1.00 0.00 N ATOM 2 CA SER A 1 -3.790 -0.162 -5.876 1.00 0.00 C ATOM 3 C SER A 1 -4.301 -1.273 -4.954 1.00 0.00 C ATOM 4 O SER A 1 -4.448 -2.409 -5.362 1.00 0.00 O ATOM 5 CB SER A 1 -4.922 0.317 -6.792 1.00 0.00 C ATOM 6 OG SER A 1 -4.460 1.570 -7.275 1.00 0.00 O ATOM 0 H3 SER A 1 -2.316 0.031 -7.337 1.00 0.00 H new ATOM 0 HA SER A 1 -3.438 0.681 -5.282 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.101 -0.384 -7.607 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.861 0.420 -6.248 1.00 0.00 H new ATOM 0 HG SER A 1 -5.129 1.955 -7.879 1.00 0.00 H new ATOM 12 N CYS A 2 -4.551 -0.884 -3.734 1.00 0.00 N ATOM 13 CA CYS A 2 -5.052 -1.818 -2.685 1.00 0.00 C ATOM 14 C CYS A 2 -6.556 -1.572 -2.439 1.00 0.00 C ATOM 15 O CYS A 2 -6.981 -1.296 -1.334 1.00 0.00 O ATOM 16 CB CYS A 2 -4.187 -1.547 -1.454 1.00 0.00 C ATOM 17 SG CYS A 2 -3.994 0.185 -0.970 1.00 0.00 S ATOM 0 H CYS A 2 -4.424 0.075 -3.411 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.973 -2.867 -2.970 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.613 -2.092 -0.611 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.196 -1.963 -1.635 1.00 0.00 H new ATOM 22 N VAL A 3 -7.289 -1.699 -3.521 1.00 0.00 N ATOM 23 CA VAL A 3 -8.783 -1.512 -3.578 1.00 0.00 C ATOM 24 C VAL A 3 -9.540 -1.958 -2.328 1.00 0.00 C ATOM 25 O VAL A 3 -10.126 -1.172 -1.612 1.00 0.00 O ATOM 26 CB VAL A 3 -9.296 -2.287 -4.814 1.00 0.00 C ATOM 27 CG1 VAL A 3 -10.847 -2.386 -4.858 1.00 0.00 C ATOM 28 CG2 VAL A 3 -8.817 -1.522 -6.026 1.00 0.00 C ATOM 0 H VAL A 3 -6.886 -1.941 -4.426 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.975 -0.441 -3.644 1.00 0.00 H new ATOM 0 HB VAL A 3 -8.918 -3.309 -4.780 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.151 -2.940 -5.746 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.204 -2.904 -3.968 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.275 -1.384 -4.891 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -9.153 -2.028 -6.931 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -9.224 -0.511 -6.003 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.728 -1.475 -6.019 1.00 0.00 H new ATOM 38 N TYR A 4 -9.504 -3.236 -2.121 1.00 0.00 N ATOM 39 CA TYR A 4 -10.194 -3.823 -0.935 1.00 0.00 C ATOM 40 C TYR A 4 -9.052 -4.421 -0.135 1.00 0.00 C ATOM 41 O TYR A 4 -8.875 -4.158 1.039 1.00 0.00 O ATOM 42 CB TYR A 4 -11.171 -4.897 -1.411 1.00 0.00 C ATOM 43 CG TYR A 4 -12.618 -4.364 -1.431 1.00 0.00 C ATOM 44 CD1 TYR A 4 -12.936 -3.153 -2.023 1.00 0.00 C ATOM 45 CD2 TYR A 4 -13.631 -5.103 -0.850 1.00 0.00 C ATOM 46 CE1 TYR A 4 -14.237 -2.696 -2.032 1.00 0.00 C ATOM 47 CE2 TYR A 4 -14.932 -4.643 -0.859 1.00 0.00 C ATOM 48 CZ TYR A 4 -15.244 -3.437 -1.450 1.00 0.00 C ATOM 49 OH TYR A 4 -16.545 -2.978 -1.459 1.00 0.00 O ATOM 0 H TYR A 4 -9.026 -3.908 -2.721 1.00 0.00 H new ATOM 0 HA TYR A 4 -10.776 -3.111 -0.350 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -10.890 -5.231 -2.410 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.109 -5.765 -0.755 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -12.158 -2.561 -2.482 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -13.402 -6.050 -0.384 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -14.469 -1.750 -2.499 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -15.712 -5.232 -0.400 1.00 0.00 H new ATOM 0 HH TYR A 4 -17.124 -3.626 -1.006 1.00 0.00 H new ATOM 59 N ILE A 5 -8.313 -5.221 -0.852 1.00 0.00 N ATOM 60 CA ILE A 5 -7.137 -5.911 -0.295 1.00 0.00 C ATOM 61 C ILE A 5 -6.048 -4.841 -0.101 1.00 0.00 C ATOM 62 O ILE A 5 -5.844 -4.055 -1.003 1.00 0.00 O ATOM 63 CB ILE A 5 -6.650 -6.991 -1.288 1.00 0.00 C ATOM 64 CG1 ILE A 5 -6.829 -6.529 -2.771 1.00 0.00 C ATOM 65 CG2 ILE A 5 -7.440 -8.288 -1.037 1.00 0.00 C ATOM 66 CD1 ILE A 5 -5.783 -7.216 -3.666 1.00 0.00 C ATOM 0 H ILE A 5 -8.490 -5.426 -1.835 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.374 -6.402 0.649 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.586 -7.162 -1.127 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.833 -6.773 -3.118 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.723 -5.446 -2.839 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.105 -9.058 -1.732 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.272 -8.624 -0.014 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.503 -8.101 -1.187 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.915 -6.888 -4.697 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.782 -6.950 -3.326 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.910 -8.297 -3.610 1.00 0.00 H new ATOM 78 N PRO A 6 -5.384 -4.817 1.032 1.00 0.00 N ATOM 79 CA PRO A 6 -4.224 -3.910 1.272 1.00 0.00 C ATOM 80 C PRO A 6 -3.128 -4.106 0.213 1.00 0.00 C ATOM 81 O PRO A 6 -3.246 -4.921 -0.682 1.00 0.00 O ATOM 82 CB PRO A 6 -3.725 -4.223 2.679 1.00 0.00 C ATOM 83 CG PRO A 6 -4.488 -5.454 3.153 1.00 0.00 C ATOM 84 CD PRO A 6 -5.690 -5.663 2.210 1.00 0.00 C ATOM 0 HA PRO A 6 -4.517 -2.863 1.191 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.651 -4.411 2.675 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.899 -3.380 3.347 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.840 -6.330 3.144 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.828 -5.319 4.180 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.798 -6.711 1.930 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.624 -5.362 2.684 1.00 0.00 H new ATOM 92 N CYS A 7 -2.083 -3.338 0.366 1.00 0.00 N ATOM 93 CA CYS A 7 -0.944 -3.420 -0.596 1.00 0.00 C ATOM 94 C CYS A 7 -0.203 -4.755 -0.459 1.00 0.00 C ATOM 95 O CYS A 7 -0.100 -5.499 -1.415 1.00 0.00 O ATOM 96 CB CYS A 7 0.013 -2.256 -0.328 1.00 0.00 C ATOM 97 SG CYS A 7 1.404 -2.134 -1.476 1.00 0.00 S ATOM 0 H CYS A 7 -1.968 -2.656 1.116 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.331 -3.358 -1.613 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.552 -1.325 -0.364 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.404 -2.352 0.685 1.00 0.00 H new ATOM 102 N THR A 8 0.279 -4.999 0.736 1.00 0.00 N ATOM 103 CA THR A 8 1.038 -6.249 1.091 1.00 0.00 C ATOM 104 C THR A 8 1.950 -6.802 0.002 1.00 0.00 C ATOM 105 O THR A 8 2.037 -7.994 -0.230 1.00 0.00 O ATOM 106 CB THR A 8 0.023 -7.334 1.515 1.00 0.00 C ATOM 107 OG1 THR A 8 -1.041 -7.307 0.571 1.00 0.00 O ATOM 108 CG2 THR A 8 -0.592 -6.904 2.822 1.00 0.00 C ATOM 0 H THR A 8 0.173 -4.353 1.518 1.00 0.00 H new ATOM 0 HA THR A 8 1.712 -5.968 1.900 1.00 0.00 H new ATOM 0 HB THR A 8 0.506 -8.309 1.584 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.676 -7.378 -0.336 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.315 -7.652 3.148 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.189 -6.802 3.575 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.096 -5.946 2.690 1.00 0.00 H new ATOM 116 N VAL A 9 2.606 -5.876 -0.632 1.00 0.00 N ATOM 117 CA VAL A 9 3.551 -6.229 -1.727 1.00 0.00 C ATOM 118 C VAL A 9 4.681 -5.200 -1.679 1.00 0.00 C ATOM 119 O VAL A 9 5.808 -5.532 -1.372 1.00 0.00 O ATOM 120 CB VAL A 9 2.793 -6.189 -3.094 1.00 0.00 C ATOM 121 CG1 VAL A 9 3.800 -6.217 -4.273 1.00 0.00 C ATOM 122 CG2 VAL A 9 1.881 -7.437 -3.208 1.00 0.00 C ATOM 0 H VAL A 9 2.528 -4.878 -0.438 1.00 0.00 H new ATOM 0 HA VAL A 9 3.959 -7.233 -1.612 1.00 0.00 H new ATOM 0 HB VAL A 9 2.204 -5.273 -3.138 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.256 -6.189 -5.217 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.460 -5.352 -4.208 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.393 -7.130 -4.223 1.00 0.00 H new ATOM 0 HG21 VAL A 9 1.350 -7.414 -4.160 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.490 -8.339 -3.154 1.00 0.00 H new ATOM 0 HG23 VAL A 9 1.160 -7.437 -2.390 1.00 0.00 H new ATOM 132 N THR A 10 4.335 -3.977 -1.987 1.00 0.00 N ATOM 133 CA THR A 10 5.353 -2.880 -1.969 1.00 0.00 C ATOM 134 C THR A 10 5.455 -2.369 -0.522 1.00 0.00 C ATOM 135 O THR A 10 6.348 -1.618 -0.186 1.00 0.00 O ATOM 136 CB THR A 10 4.916 -1.743 -2.923 1.00 0.00 C ATOM 137 OG1 THR A 10 3.771 -1.151 -2.337 1.00 0.00 O ATOM 138 CG2 THR A 10 4.413 -2.279 -4.280 1.00 0.00 C ATOM 0 H THR A 10 3.393 -3.689 -2.250 1.00 0.00 H new ATOM 0 HA THR A 10 6.324 -3.242 -2.307 1.00 0.00 H new ATOM 0 HB THR A 10 5.767 -1.079 -3.074 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.963 -1.558 -2.714 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.118 -1.443 -4.915 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.210 -2.841 -4.767 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.555 -2.932 -4.118 1.00 0.00 H new ATOM 146 N ALA A 11 4.525 -2.797 0.297 1.00 0.00 N ATOM 147 CA ALA A 11 4.497 -2.393 1.728 1.00 0.00 C ATOM 148 C ALA A 11 5.803 -2.817 2.427 1.00 0.00 C ATOM 149 O ALA A 11 6.138 -2.309 3.479 1.00 0.00 O ATOM 150 CB ALA A 11 3.293 -3.065 2.397 1.00 0.00 C ATOM 0 H ALA A 11 3.769 -3.424 0.022 1.00 0.00 H new ATOM 0 HA ALA A 11 4.408 -1.310 1.807 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.255 -2.780 3.449 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.376 -2.745 1.902 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.390 -4.148 2.317 1.00 0.00 H new ATOM 156 N LEU A 12 6.490 -3.745 1.799 1.00 0.00 N ATOM 157 CA LEU A 12 7.779 -4.282 2.317 1.00 0.00 C ATOM 158 C LEU A 12 8.803 -3.172 2.578 1.00 0.00 C ATOM 159 O LEU A 12 9.543 -3.238 3.541 1.00 0.00 O ATOM 160 CB LEU A 12 8.361 -5.280 1.291 1.00 0.00 C ATOM 161 CG LEU A 12 7.443 -6.527 1.147 1.00 0.00 C ATOM 162 CD1 LEU A 12 7.931 -7.368 -0.054 1.00 0.00 C ATOM 163 CD2 LEU A 12 7.509 -7.396 2.426 1.00 0.00 C ATOM 0 H LEU A 12 6.193 -4.163 0.917 1.00 0.00 H new ATOM 0 HA LEU A 12 7.577 -4.777 3.267 1.00 0.00 H new ATOM 0 HB2 LEU A 12 8.470 -4.790 0.323 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.357 -5.591 1.605 1.00 0.00 H new ATOM 0 HG LEU A 12 6.415 -6.198 0.993 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.295 -8.246 -0.166 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.883 -6.767 -0.962 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.960 -7.685 0.118 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.861 -8.265 2.309 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.535 -7.727 2.588 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.178 -6.809 3.282 1.00 0.00 H new ATOM 175 N LEU A 13 8.812 -2.184 1.714 1.00 0.00 N ATOM 176 CA LEU A 13 9.757 -1.053 1.864 1.00 0.00 C ATOM 177 C LEU A 13 9.146 0.062 2.726 1.00 0.00 C ATOM 178 O LEU A 13 9.842 0.971 3.134 1.00 0.00 O ATOM 179 CB LEU A 13 10.140 -0.519 0.447 1.00 0.00 C ATOM 180 CG LEU A 13 8.911 0.014 -0.333 1.00 0.00 C ATOM 181 CD1 LEU A 13 9.151 1.474 -0.794 1.00 0.00 C ATOM 182 CD2 LEU A 13 8.681 -0.865 -1.585 1.00 0.00 C ATOM 0 H LEU A 13 8.194 -2.121 0.905 1.00 0.00 H new ATOM 0 HA LEU A 13 10.657 -1.399 2.373 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.877 0.278 0.548 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.612 -1.318 -0.125 1.00 0.00 H new ATOM 0 HG LEU A 13 8.042 -0.019 0.324 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.278 1.831 -1.340 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.319 2.108 0.077 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.025 1.511 -1.444 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.817 -0.494 -2.137 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.563 -0.827 -2.224 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.500 -1.895 -1.278 1.00 0.00 H new ATOM 194 N GLY A 14 7.861 -0.054 2.973 1.00 0.00 N ATOM 195 CA GLY A 14 7.119 0.947 3.803 1.00 0.00 C ATOM 196 C GLY A 14 5.930 1.573 3.070 1.00 0.00 C ATOM 197 O GLY A 14 5.446 2.607 3.492 1.00 0.00 O ATOM 0 H GLY A 14 7.284 -0.819 2.625 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.763 0.463 4.713 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.806 1.736 4.109 1.00 0.00 H new ATOM 201 N CYS A 15 5.483 0.947 2.008 1.00 0.00 N ATOM 202 CA CYS A 15 4.323 1.518 1.255 1.00 0.00 C ATOM 203 C CYS A 15 2.962 1.149 1.873 1.00 0.00 C ATOM 204 O CYS A 15 2.332 0.161 1.546 1.00 0.00 O ATOM 205 CB CYS A 15 4.407 1.037 -0.214 1.00 0.00 C ATOM 206 SG CYS A 15 4.140 2.349 -1.433 1.00 0.00 S ATOM 0 H CYS A 15 5.865 0.078 1.634 1.00 0.00 H new ATOM 0 HA CYS A 15 4.386 2.605 1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.387 0.591 -0.384 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.667 0.252 -0.372 1.00 0.00 H new ATOM 211 N SER A 16 2.574 2.012 2.776 1.00 0.00 N ATOM 212 CA SER A 16 1.288 1.891 3.528 1.00 0.00 C ATOM 213 C SER A 16 0.102 2.167 2.600 1.00 0.00 C ATOM 214 O SER A 16 0.065 3.194 1.951 1.00 0.00 O ATOM 215 CB SER A 16 1.273 2.908 4.661 1.00 0.00 C ATOM 216 OG SER A 16 2.325 2.494 5.522 1.00 0.00 O ATOM 0 H SER A 16 3.122 2.833 3.034 1.00 0.00 H new ATOM 0 HA SER A 16 1.205 0.879 3.926 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.438 3.919 4.289 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.314 2.912 5.179 1.00 0.00 H new ATOM 0 HG SER A 16 2.383 3.106 6.285 1.00 0.00 H new ATOM 222 N CYS A 17 -0.828 1.248 2.573 1.00 0.00 N ATOM 223 CA CYS A 17 -2.032 1.408 1.700 1.00 0.00 C ATOM 224 C CYS A 17 -2.882 2.636 2.079 1.00 0.00 C ATOM 225 O CYS A 17 -3.785 2.555 2.890 1.00 0.00 O ATOM 226 CB CYS A 17 -2.893 0.134 1.797 1.00 0.00 C ATOM 227 SG CYS A 17 -4.506 0.236 0.982 1.00 0.00 S ATOM 0 H CYS A 17 -0.806 0.388 3.121 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.683 1.565 0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.336 -0.697 1.364 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.049 -0.102 2.850 1.00 0.00 H new ATOM 232 N SER A 18 -2.548 3.742 1.464 1.00 0.00 N ATOM 233 CA SER A 18 -3.265 5.032 1.701 1.00 0.00 C ATOM 234 C SER A 18 -4.139 5.291 0.472 1.00 0.00 C ATOM 235 O SER A 18 -3.672 5.134 -0.639 1.00 0.00 O ATOM 236 CB SER A 18 -2.239 6.162 1.871 1.00 0.00 C ATOM 237 OG SER A 18 -3.016 7.280 2.277 1.00 0.00 O ATOM 0 H SER A 18 -1.786 3.806 0.788 1.00 0.00 H new ATOM 0 HA SER A 18 -3.876 4.987 2.603 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.487 5.908 2.618 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.709 6.362 0.940 1.00 0.00 H new ATOM 0 HG SER A 18 -2.430 8.054 2.411 1.00 0.00 H new ATOM 243 N ASN A 19 -5.369 5.674 0.719 1.00 0.00 N ATOM 244 CA ASN A 19 -6.371 5.974 -0.357 1.00 0.00 C ATOM 245 C ASN A 19 -6.399 4.861 -1.419 1.00 0.00 C ATOM 246 O ASN A 19 -6.458 5.094 -2.612 1.00 0.00 O ATOM 247 CB ASN A 19 -6.028 7.379 -0.995 1.00 0.00 C ATOM 248 CG ASN A 19 -4.672 7.430 -1.713 1.00 0.00 C ATOM 249 OD1 ASN A 19 -4.551 7.084 -2.872 1.00 0.00 O ATOM 250 ND2 ASN A 19 -3.625 7.856 -1.061 1.00 0.00 N ATOM 0 H ASN A 19 -5.735 5.796 1.663 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.370 6.014 0.077 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.812 7.645 -1.704 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.039 8.135 -0.210 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.717 7.896 -1.524 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.714 8.149 -0.088 1.00 0.00 H new ATOM 257 N ARG A 20 -6.356 3.661 -0.892 1.00 0.00 N ATOM 258 CA ARG A 20 -6.373 2.399 -1.707 1.00 0.00 C ATOM 259 C ARG A 20 -5.231 2.334 -2.736 1.00 0.00 C ATOM 260 O ARG A 20 -5.347 1.760 -3.803 1.00 0.00 O ATOM 261 CB ARG A 20 -7.763 2.301 -2.403 1.00 0.00 C ATOM 262 CG ARG A 20 -8.692 1.355 -1.603 1.00 0.00 C ATOM 263 CD ARG A 20 -10.157 1.682 -1.967 1.00 0.00 C ATOM 264 NE ARG A 20 -10.361 1.406 -3.423 1.00 0.00 N ATOM 265 CZ ARG A 20 -11.537 1.102 -3.917 1.00 0.00 C ATOM 266 NH1 ARG A 20 -12.591 1.030 -3.149 1.00 0.00 N ATOM 267 NH2 ARG A 20 -11.615 0.876 -5.199 1.00 0.00 N ATOM 0 H ARG A 20 -6.308 3.497 0.114 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.212 1.549 -1.044 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.213 3.291 -2.475 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.643 1.931 -3.421 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.467 0.315 -1.838 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.530 1.482 -0.533 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.839 1.078 -1.368 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.378 2.726 -1.746 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.559 1.456 -4.052 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.507 1.212 -2.149 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.498 0.792 -3.549 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.779 0.939 -5.780 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.512 0.637 -5.621 1.00 0.00 H new ATOM 281 N VAL A 21 -4.154 2.958 -2.347 1.00 0.00 N ATOM 282 CA VAL A 21 -2.907 3.028 -3.174 1.00 0.00 C ATOM 283 C VAL A 21 -1.705 2.773 -2.251 1.00 0.00 C ATOM 284 O VAL A 21 -1.670 3.317 -1.164 1.00 0.00 O ATOM 285 CB VAL A 21 -2.807 4.438 -3.823 1.00 0.00 C ATOM 286 CG1 VAL A 21 -1.420 4.641 -4.486 1.00 0.00 C ATOM 287 CG2 VAL A 21 -3.891 4.577 -4.912 1.00 0.00 C ATOM 0 H VAL A 21 -4.082 3.443 -1.453 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.922 2.280 -3.967 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.946 5.186 -3.042 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.372 5.634 -4.934 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.639 4.545 -3.732 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.272 3.887 -5.259 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.823 5.564 -5.369 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.740 3.813 -5.675 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.876 4.452 -4.463 1.00 0.00 H new ATOM 297 N CYS A 22 -0.758 1.973 -2.680 1.00 0.00 N ATOM 298 CA CYS A 22 0.438 1.705 -1.810 1.00 0.00 C ATOM 299 C CYS A 22 1.139 3.066 -1.630 1.00 0.00 C ATOM 300 O CYS A 22 1.432 3.721 -2.613 1.00 0.00 O ATOM 301 CB CYS A 22 1.369 0.727 -2.510 1.00 0.00 C ATOM 302 SG CYS A 22 0.753 -0.918 -2.952 1.00 0.00 S ATOM 0 H CYS A 22 -0.757 1.498 -3.583 1.00 0.00 H new ATOM 0 HA CYS A 22 0.156 1.270 -0.851 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.717 1.204 -3.426 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.241 0.590 -1.871 1.00 0.00 H new ATOM 307 N TYR A 23 1.385 3.452 -0.401 1.00 0.00 N ATOM 308 CA TYR A 23 2.053 4.770 -0.132 1.00 0.00 C ATOM 309 C TYR A 23 3.177 4.820 0.915 1.00 0.00 C ATOM 310 O TYR A 23 2.944 4.559 2.078 1.00 0.00 O ATOM 311 CB TYR A 23 0.947 5.767 0.272 1.00 0.00 C ATOM 312 CG TYR A 23 0.861 6.881 -0.769 1.00 0.00 C ATOM 313 CD1 TYR A 23 1.783 7.909 -0.770 1.00 0.00 C ATOM 314 CD2 TYR A 23 -0.139 6.869 -1.719 1.00 0.00 C ATOM 315 CE1 TYR A 23 1.702 8.910 -1.708 1.00 0.00 C ATOM 316 CE2 TYR A 23 -0.220 7.870 -2.657 1.00 0.00 C ATOM 317 CZ TYR A 23 0.702 8.900 -2.659 1.00 0.00 C ATOM 318 OH TYR A 23 0.623 9.904 -3.601 1.00 0.00 O ATOM 0 H TYR A 23 1.152 2.911 0.432 1.00 0.00 H new ATOM 0 HA TYR A 23 2.575 5.011 -1.058 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.011 5.252 0.350 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.163 6.188 1.254 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.570 7.926 -0.031 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.863 6.068 -1.726 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.427 9.711 -1.701 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.007 7.852 -3.396 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.141 9.738 -4.193 1.00 0.00 H new ATOM 328 N ASN A 24 4.359 5.163 0.465 1.00 0.00 N ATOM 329 CA ASN A 24 5.553 5.265 1.367 1.00 0.00 C ATOM 330 C ASN A 24 6.041 6.713 1.207 1.00 0.00 C ATOM 331 O ASN A 24 7.181 6.970 0.871 1.00 0.00 O ATOM 332 CB ASN A 24 6.641 4.260 0.909 1.00 0.00 C ATOM 333 CG ASN A 24 7.676 4.062 2.006 1.00 0.00 C ATOM 334 OD1 ASN A 24 7.784 4.804 2.964 1.00 0.00 O ATOM 335 ND2 ASN A 24 8.470 3.046 1.881 1.00 0.00 N ATOM 0 H ASN A 24 4.552 5.382 -0.512 1.00 0.00 H new ATOM 0 HA ASN A 24 5.321 5.030 2.406 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.180 3.305 0.658 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.126 4.627 0.004 1.00 0.00 H new ATOM 0 HD21 ASN A 24 9.186 2.868 2.586 1.00 0.00 H new ATOM 0 HD22 ASN A 24 8.380 2.424 1.078 1.00 0.00 H new ATOM 342 N GLY A 25 5.133 7.626 1.462 1.00 0.00 N ATOM 343 CA GLY A 25 5.416 9.078 1.349 1.00 0.00 C ATOM 344 C GLY A 25 5.128 9.485 -0.108 1.00 0.00 C ATOM 345 O GLY A 25 4.626 10.555 -0.389 1.00 0.00 O ATOM 0 H GLY A 25 4.180 7.409 1.752 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.792 9.647 2.038 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.453 9.290 1.610 1.00 0.00 H new ATOM 349 N ILE A 26 5.475 8.571 -0.975 1.00 0.00 N ATOM 350 CA ILE A 26 5.304 8.696 -2.447 1.00 0.00 C ATOM 351 C ILE A 26 5.003 7.237 -2.869 1.00 0.00 C ATOM 352 O ILE A 26 5.584 6.325 -2.309 1.00 0.00 O ATOM 353 CB ILE A 26 6.640 9.255 -3.047 1.00 0.00 C ATOM 354 CG1 ILE A 26 6.362 10.020 -4.373 1.00 0.00 C ATOM 355 CG2 ILE A 26 7.673 8.135 -3.304 1.00 0.00 C ATOM 356 CD1 ILE A 26 7.446 11.090 -4.599 1.00 0.00 C ATOM 0 H ILE A 26 5.898 7.686 -0.697 1.00 0.00 H new ATOM 0 HA ILE A 26 4.521 9.374 -2.786 1.00 0.00 H new ATOM 0 HB ILE A 26 7.060 9.939 -2.310 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.348 9.322 -5.210 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.379 10.489 -4.333 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.583 8.568 -3.720 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.906 7.633 -2.365 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.260 7.414 -4.009 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.245 11.621 -5.529 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.439 11.796 -3.769 1.00 0.00 H new ATOM 0 HD13 ILE A 26 8.423 10.611 -4.659 1.00 0.00 H new ATOM 368 N PRO A 27 4.122 7.028 -3.818 1.00 0.00 N ATOM 369 CA PRO A 27 3.552 5.684 -4.082 1.00 0.00 C ATOM 370 C PRO A 27 4.601 4.683 -4.588 1.00 0.00 C ATOM 371 O PRO A 27 5.743 5.025 -4.829 1.00 0.00 O ATOM 372 CB PRO A 27 2.438 5.909 -5.084 1.00 0.00 C ATOM 373 CG PRO A 27 2.660 7.262 -5.678 1.00 0.00 C ATOM 374 CD PRO A 27 3.572 8.049 -4.744 1.00 0.00 C ATOM 0 HA PRO A 27 3.177 5.230 -3.165 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.452 5.140 -5.857 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.464 5.855 -4.598 1.00 0.00 H new ATOM 0 HG2 PRO A 27 3.112 7.174 -6.666 1.00 0.00 H new ATOM 0 HG3 PRO A 27 1.710 7.781 -5.808 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.365 8.554 -5.295 1.00 0.00 H new ATOM 0 HD3 PRO A 27 3.020 8.818 -4.204 1.00 0.00 H new ATOM 382 N CYS A 28 4.147 3.467 -4.729 1.00 0.00 N ATOM 383 CA CYS A 28 5.013 2.343 -5.211 1.00 0.00 C ATOM 384 C CYS A 28 4.170 1.477 -6.161 1.00 0.00 C ATOM 385 O CYS A 28 4.404 0.292 -6.300 1.00 0.00 O ATOM 386 CB CYS A 28 5.492 1.530 -3.979 1.00 0.00 C ATOM 387 SG CYS A 28 5.859 2.481 -2.484 1.00 0.00 S ATOM 0 H CYS A 28 3.185 3.195 -4.525 1.00 0.00 H new ATOM 0 HA CYS A 28 5.891 2.705 -5.745 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.726 0.793 -3.736 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.388 0.977 -4.261 1.00 0.00 H new ATOM 392 N ALA A 29 3.213 2.124 -6.787 1.00 0.00 N ATOM 393 CA ALA A 29 2.280 1.457 -7.752 1.00 0.00 C ATOM 394 C ALA A 29 1.387 0.442 -7.017 1.00 0.00 C ATOM 395 O ALA A 29 1.482 0.301 -5.813 1.00 0.00 O ATOM 396 CB ALA A 29 3.103 0.741 -8.857 1.00 0.00 C ATOM 0 H ALA A 29 3.036 3.121 -6.663 1.00 0.00 H new ATOM 0 HA ALA A 29 1.641 2.212 -8.210 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.425 0.256 -9.559 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.713 1.472 -9.388 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.750 -0.008 -8.401 1.00 0.00 H new ATOM 402 N GLU A 30 0.551 -0.223 -7.778 1.00 0.00 N ATOM 403 CA GLU A 30 -0.399 -1.254 -7.242 1.00 0.00 C ATOM 404 C GLU A 30 -1.438 -0.645 -6.286 1.00 0.00 C ATOM 405 O GLU A 30 -1.105 -0.146 -5.227 1.00 0.00 O ATOM 406 CB GLU A 30 0.400 -2.368 -6.495 1.00 0.00 C ATOM 407 CG GLU A 30 -0.559 -3.505 -6.052 1.00 0.00 C ATOM 408 CD GLU A 30 0.106 -4.328 -4.934 1.00 0.00 C ATOM 409 OE1 GLU A 30 0.085 -3.849 -3.812 1.00 0.00 O ATOM 410 OE2 GLU A 30 0.599 -5.393 -5.268 1.00 0.00 O ATOM 0 H GLU A 30 0.485 -0.089 -8.787 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.935 -1.676 -8.092 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.176 -2.769 -7.147 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.902 -1.945 -5.625 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.500 -3.085 -5.698 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.795 -4.147 -6.900 1.00 0.00 H new TER 417 GLU A 30