USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 158 hydrogens (19 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 28 3HD H1 : A 28 3HD C1 : A 2 THR OG1 :(H bumps) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= -0.16 USER MOD Single : A 8 ASN : amide:sc= -0.89 K(o=-0.89,f=-6.5!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 17 ASN : amide:sc= 0.112 K(o=0.11,f=-3.1!) USER MOD Single : A 20 ASN : amide:sc= -0.156 K(o=-0.16,f=-4!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 3HD O2 : rot 154:sc= 0.0559 USER MOD Single : A 28 3HD O4 : rot -150:sc= 0.728 USER MOD Single : A 28 3HD O6 : rot 180:sc= 0.88 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 13.689 2.784 -5.581 1.00 73.44 N HETATM 2 CA PCA A 1 12.651 2.010 -4.880 1.00 25.12 C HETATM 3 CB PCA A 1 13.224 0.590 -4.823 1.00 20.55 C HETATM 4 CG PCA A 1 14.328 0.584 -5.884 1.00 12.33 C HETATM 5 CD PCA A 1 14.604 2.050 -6.205 1.00 33.22 C HETATM 6 OE PCA A 1 15.519 2.508 -6.920 1.00 0.25 O HETATM 7 C PCA A 1 12.376 2.558 -3.482 1.00 4.21 C HETATM 8 O PCA A 1 13.321 2.738 -2.715 1.00 40.41 O HETATM 0 H2 PCA A 1 13.845 2.379 -6.526 1.00 73.44 H new HETATM 0 HA PCA A 1 11.689 2.055 -5.390 1.00 25.12 H new HETATM 0 HB2 PCA A 1 13.621 0.361 -3.834 1.00 20.55 H new HETATM 0 HB3 PCA A 1 12.460 -0.156 -5.040 1.00 20.55 H new HETATM 0 HG2 PCA A 1 15.225 0.090 -5.512 1.00 12.33 H new HETATM 0 HG3 PCA A 1 14.011 0.042 -6.775 1.00 12.33 H new ATOM 15 N THR A 2 11.109 2.814 -3.171 1.00 42.01 N ATOM 16 CA THR A 2 10.734 3.341 -1.864 1.00 44.41 C ATOM 17 C THR A 2 9.428 2.717 -1.383 1.00 54.34 C ATOM 18 O THR A 2 8.666 2.161 -2.173 1.00 3.55 O ATOM 19 CB THR A 2 10.592 4.862 -1.924 1.00 61.41 C ATOM 20 OG1 THR A 2 9.440 5.245 -2.687 1.00 20.30 O ATOM 21 CG2 THR A 2 11.811 5.497 -2.558 1.00 54.01 C ATOM 0 H THR A 2 10.325 2.665 -3.806 1.00 42.01 H new ATOM 0 HA THR A 2 11.523 3.085 -1.157 1.00 44.41 H new ATOM 0 HB THR A 2 10.485 5.209 -0.896 1.00 61.41 H new ATOM 0 HG21 THR A 2 11.683 6.579 -2.588 1.00 54.01 H new ATOM 0 HG22 THR A 2 12.696 5.252 -1.971 1.00 54.01 H new ATOM 0 HG23 THR A 2 11.933 5.118 -3.573 1.00 54.01 H new ATOM 28 N CYS A 3 9.174 2.815 -0.081 1.00 53.04 N ATOM 29 CA CYS A 3 7.959 2.263 0.504 1.00 25.22 C ATOM 30 C CYS A 3 7.351 3.231 1.514 1.00 75.11 C ATOM 31 O CYS A 3 8.034 3.706 2.422 1.00 31.20 O ATOM 32 CB CYS A 3 8.253 0.920 1.176 1.00 4.40 C ATOM 33 SG CYS A 3 8.205 -0.508 0.044 1.00 12.41 S ATOM 0 H CYS A 3 9.794 3.272 0.588 1.00 53.04 H new ATOM 0 HA CYS A 3 7.239 2.107 -0.299 1.00 25.22 H new ATOM 0 HB2 CYS A 3 9.237 0.967 1.642 1.00 4.40 H new ATOM 0 HB3 CYS A 3 7.529 0.760 1.975 1.00 4.40 H new ATOM 38 N VAL A 4 6.064 3.521 1.350 1.00 43.14 N ATOM 39 CA VAL A 4 5.364 4.434 2.248 1.00 14.02 C ATOM 40 C VAL A 4 4.541 3.672 3.280 1.00 5.42 C ATOM 41 O VAL A 4 4.403 2.451 3.202 1.00 2.53 O ATOM 42 CB VAL A 4 4.435 5.389 1.471 1.00 21.40 C ATOM 43 CG1 VAL A 4 5.229 6.214 0.471 1.00 41.44 C ATOM 44 CG2 VAL A 4 3.327 4.612 0.773 1.00 2.42 C ATOM 0 H VAL A 4 5.484 3.137 0.604 1.00 43.14 H new ATOM 0 HA VAL A 4 6.129 5.019 2.758 1.00 14.02 H new ATOM 0 HB VAL A 4 3.973 6.072 2.184 1.00 21.40 H new ATOM 0 HG11 VAL A 4 4.555 6.881 -0.067 1.00 41.44 H new ATOM 0 HG12 VAL A 4 5.978 6.804 0.999 1.00 41.44 H new ATOM 0 HG13 VAL A 4 5.724 5.550 -0.238 1.00 41.44 H new ATOM 0 HG21 VAL A 4 2.683 5.304 0.231 1.00 2.42 H new ATOM 0 HG22 VAL A 4 3.766 3.901 0.073 1.00 2.42 H new ATOM 0 HG23 VAL A 4 2.737 4.073 1.515 1.00 2.42 H new ATOM 54 N SER A 5 3.992 4.402 4.247 1.00 4.40 N ATOM 55 CA SER A 5 3.179 3.796 5.294 1.00 11.00 C ATOM 56 C SER A 5 1.985 3.057 4.698 1.00 0.21 C ATOM 57 O SER A 5 1.860 1.842 4.841 1.00 72.34 O ATOM 58 CB SER A 5 2.693 4.867 6.273 1.00 24.11 C ATOM 59 OG SER A 5 1.892 5.834 5.615 1.00 3.42 O ATOM 0 H SER A 5 4.096 5.414 4.326 1.00 4.40 H new ATOM 0 HA SER A 5 3.798 3.076 5.829 1.00 11.00 H new ATOM 0 HB2 SER A 5 2.120 4.399 7.073 1.00 24.11 H new ATOM 0 HB3 SER A 5 3.550 5.355 6.738 1.00 24.11 H new ATOM 0 HG SER A 5 1.593 6.506 6.262 1.00 3.42 H new ATOM 65 N CYS A 6 1.108 3.801 4.028 1.00 40.22 N ATOM 66 CA CYS A 6 -0.075 3.215 3.411 1.00 51.14 C ATOM 67 C CYS A 6 -0.448 3.950 2.129 1.00 51.42 C ATOM 68 O CYS A 6 -0.442 5.180 2.084 1.00 71.14 O ATOM 69 CB CYS A 6 -1.262 3.273 4.373 1.00 3.22 C ATOM 70 SG CYS A 6 -1.004 2.427 5.964 1.00 23.40 S ATOM 0 H CYS A 6 1.196 4.809 3.900 1.00 40.22 H new ATOM 0 HA CYS A 6 0.160 2.178 3.173 1.00 51.14 H new ATOM 0 HB2 CYS A 6 -1.501 4.318 4.569 1.00 3.22 H new ATOM 0 HB3 CYS A 6 -2.130 2.834 3.882 1.00 3.22 H new ATOM 75 N VAL A 7 -0.802 3.191 1.099 1.00 0.30 N ATOM 76 CA VAL A 7 -1.213 3.772 -0.172 1.00 63.13 C ATOM 77 C VAL A 7 -2.629 3.323 -0.510 1.00 75.41 C ATOM 78 O VAL A 7 -2.901 2.127 -0.602 1.00 21.24 O ATOM 79 CB VAL A 7 -0.264 3.374 -1.320 1.00 33.10 C ATOM 80 CG1 VAL A 7 0.998 4.223 -1.290 1.00 64.55 C ATOM 81 CG2 VAL A 7 0.076 1.894 -1.246 1.00 15.31 C ATOM 0 H VAL A 7 -0.813 2.171 1.120 1.00 0.30 H new ATOM 0 HA VAL A 7 -1.177 4.856 -0.065 1.00 63.13 H new ATOM 0 HB VAL A 7 -0.773 3.557 -2.266 1.00 33.10 H new ATOM 0 HG11 VAL A 7 1.655 3.927 -2.108 1.00 64.55 H new ATOM 0 HG12 VAL A 7 0.732 5.274 -1.400 1.00 64.55 H new ATOM 0 HG13 VAL A 7 1.512 4.077 -0.340 1.00 64.55 H new ATOM 0 HG21 VAL A 7 0.747 1.633 -2.065 1.00 15.31 H new ATOM 0 HG22 VAL A 7 0.564 1.680 -0.295 1.00 15.31 H new ATOM 0 HG23 VAL A 7 -0.839 1.306 -1.325 1.00 15.31 H new ATOM 91 N ASN A 8 -3.531 4.282 -0.675 1.00 34.20 N ATOM 92 CA ASN A 8 -4.923 3.971 -0.978 1.00 34.41 C ATOM 93 C ASN A 8 -5.117 3.616 -2.449 1.00 13.23 C ATOM 94 O ASN A 8 -4.432 4.143 -3.326 1.00 44.04 O ATOM 95 CB ASN A 8 -5.824 5.148 -0.598 1.00 34.12 C ATOM 96 CG ASN A 8 -7.265 4.730 -0.389 1.00 63.51 C ATOM 97 OD1 ASN A 8 -7.906 4.193 -1.292 1.00 3.43 O ATOM 98 ND2 ASN A 8 -7.782 4.976 0.808 1.00 0.11 N ATOM 0 H ASN A 8 -3.325 5.279 -0.605 1.00 34.20 H new ATOM 0 HA ASN A 8 -5.201 3.098 -0.387 1.00 34.41 H new ATOM 0 HB2 ASN A 8 -5.447 5.611 0.314 1.00 34.12 H new ATOM 0 HB3 ASN A 8 -5.778 5.904 -1.381 1.00 34.12 H new ATOM 0 HD21 ASN A 8 -8.748 4.718 1.009 1.00 0.11 H new ATOM 0 HD22 ASN A 8 -7.213 5.423 1.527 1.00 0.11 H new ATOM 105 N PHE A 9 -6.063 2.719 -2.702 1.00 11.32 N ATOM 106 CA PHE A 9 -6.374 2.276 -4.055 1.00 14.24 C ATOM 107 C PHE A 9 -7.877 2.075 -4.216 1.00 20.23 C ATOM 108 O PHE A 9 -8.510 1.381 -3.417 1.00 63.24 O ATOM 109 CB PHE A 9 -5.640 0.972 -4.373 1.00 22.13 C ATOM 110 CG PHE A 9 -4.143 1.087 -4.304 1.00 65.32 C ATOM 111 CD1 PHE A 9 -3.484 2.125 -4.941 1.00 73.22 C ATOM 112 CD2 PHE A 9 -3.397 0.153 -3.604 1.00 1.41 C ATOM 113 CE1 PHE A 9 -2.107 2.231 -4.881 1.00 61.44 C ATOM 114 CE2 PHE A 9 -2.020 0.253 -3.540 1.00 11.03 C ATOM 115 CZ PHE A 9 -1.374 1.293 -4.179 1.00 24.22 C ATOM 0 H PHE A 9 -6.633 2.280 -1.979 1.00 11.32 H new ATOM 0 HA PHE A 9 -6.043 3.046 -4.751 1.00 14.24 H new ATOM 0 HB2 PHE A 9 -5.969 0.201 -3.676 1.00 22.13 H new ATOM 0 HB3 PHE A 9 -5.924 0.640 -5.372 1.00 22.13 H new ATOM 0 HD1 PHE A 9 -4.052 2.860 -5.491 1.00 73.22 H new ATOM 0 HD2 PHE A 9 -3.897 -0.662 -3.103 1.00 1.41 H new ATOM 0 HE1 PHE A 9 -1.605 3.045 -5.382 1.00 61.44 H new ATOM 0 HE2 PHE A 9 -1.450 -0.482 -2.991 1.00 11.03 H new ATOM 0 HZ PHE A 9 -0.298 1.373 -4.130 1.00 24.22 H new ATOM 125 N GLY A 10 -8.442 2.688 -5.251 1.00 13.11 N ATOM 126 CA GLY A 10 -9.866 2.567 -5.497 1.00 2.00 C ATOM 127 C GLY A 10 -10.705 3.093 -4.346 1.00 2.45 C ATOM 128 O GLY A 10 -11.891 2.781 -4.243 1.00 13.25 O ATOM 0 H GLY A 10 -7.939 3.266 -5.924 1.00 13.11 H new ATOM 0 HA2 GLY A 10 -10.121 3.111 -6.406 1.00 2.00 H new ATOM 0 HA3 GLY A 10 -10.113 1.520 -5.673 1.00 2.00 H new ATOM 132 N ASN A 11 -10.091 3.894 -3.479 1.00 5.55 N ATOM 133 CA ASN A 11 -10.792 4.463 -2.333 1.00 73.25 C ATOM 134 C ASN A 11 -11.414 3.365 -1.474 1.00 72.24 C ATOM 135 O ASN A 11 -12.578 3.454 -1.083 1.00 72.11 O ATOM 136 CB ASN A 11 -11.874 5.436 -2.805 1.00 51.32 C ATOM 137 CG ASN A 11 -11.995 6.647 -1.900 1.00 34.21 C ATOM 138 OD1 ASN A 11 -11.843 6.545 -0.683 1.00 21.33 O ATOM 139 ND2 ASN A 11 -12.271 7.803 -2.493 1.00 40.33 N ATOM 0 H ASN A 11 -9.110 4.163 -3.549 1.00 5.55 H new ATOM 0 HA ASN A 11 -10.067 5.004 -1.725 1.00 73.25 H new ATOM 0 HB2 ASN A 11 -11.646 5.765 -3.819 1.00 51.32 H new ATOM 0 HB3 ASN A 11 -12.832 4.918 -2.845 1.00 51.32 H new ATOM 0 HD21 ASN A 11 -12.365 8.652 -1.936 1.00 40.33 H new ATOM 0 HD22 ASN A 11 -12.389 7.841 -3.505 1.00 40.33 H new ATOM 146 N GLY A 12 -10.631 2.329 -1.186 1.00 0.52 N ATOM 147 CA GLY A 12 -11.128 1.233 -0.377 1.00 33.10 C ATOM 148 C GLY A 12 -10.029 0.295 0.086 1.00 44.54 C ATOM 149 O GLY A 12 -10.061 -0.198 1.215 1.00 63.24 O ATOM 0 H GLY A 12 -9.665 2.230 -1.498 1.00 0.52 H new ATOM 0 HA2 GLY A 12 -11.645 1.636 0.494 1.00 33.10 H new ATOM 0 HA3 GLY A 12 -11.863 0.668 -0.951 1.00 33.10 H new ATOM 153 N PHE A 13 -9.058 0.040 -0.786 1.00 1.43 N ATOM 154 CA PHE A 13 -7.954 -0.853 -0.452 1.00 73.13 C ATOM 155 C PHE A 13 -6.669 -0.069 -0.209 1.00 13.43 C ATOM 156 O PHE A 13 -6.505 1.041 -0.708 1.00 25.40 O ATOM 157 CB PHE A 13 -7.737 -1.874 -1.570 1.00 0.35 C ATOM 158 CG PHE A 13 -8.736 -2.995 -1.560 1.00 13.30 C ATOM 159 CD1 PHE A 13 -10.071 -2.755 -1.849 1.00 14.21 C ATOM 160 CD2 PHE A 13 -8.342 -4.289 -1.262 1.00 72.55 C ATOM 161 CE1 PHE A 13 -10.992 -3.785 -1.840 1.00 72.15 C ATOM 162 CE2 PHE A 13 -9.258 -5.323 -1.252 1.00 35.32 C ATOM 163 CZ PHE A 13 -10.585 -5.071 -1.542 1.00 34.52 C ATOM 0 H PHE A 13 -9.013 0.437 -1.725 1.00 1.43 H new ATOM 0 HA PHE A 13 -8.215 -1.379 0.466 1.00 73.13 H new ATOM 0 HB2 PHE A 13 -7.785 -1.363 -2.532 1.00 0.35 H new ATOM 0 HB3 PHE A 13 -6.734 -2.291 -1.481 1.00 0.35 H new ATOM 0 HD1 PHE A 13 -10.394 -1.752 -2.084 1.00 14.21 H new ATOM 0 HD2 PHE A 13 -7.306 -4.492 -1.035 1.00 72.55 H new ATOM 0 HE1 PHE A 13 -12.029 -3.585 -2.066 1.00 72.15 H new ATOM 0 HE2 PHE A 13 -8.937 -6.327 -1.018 1.00 35.32 H new ATOM 0 HZ PHE A 13 -11.303 -5.878 -1.536 1.00 34.52 H new ATOM 173 N CYS A 14 -5.758 -0.657 0.559 1.00 61.52 N ATOM 174 CA CYS A 14 -4.485 -0.015 0.863 1.00 0.02 C ATOM 175 C CYS A 14 -3.315 -0.885 0.422 1.00 44.23 C ATOM 176 O CYS A 14 -3.471 -2.084 0.184 1.00 53.21 O ATOM 177 CB CYS A 14 -4.366 0.280 2.359 1.00 2.04 C ATOM 178 SG CYS A 14 -5.119 1.857 2.867 1.00 60.11 S ATOM 0 H CYS A 14 -5.878 -1.577 0.982 1.00 61.52 H new ATOM 0 HA CYS A 14 -4.454 0.925 0.312 1.00 0.02 H new ATOM 0 HB2 CYS A 14 -4.835 -0.531 2.917 1.00 2.04 H new ATOM 0 HB3 CYS A 14 -3.311 0.288 2.634 1.00 2.04 H new ATOM 183 N GLY A 15 -2.145 -0.270 0.321 1.00 22.13 N ATOM 184 CA GLY A 15 -0.957 -0.993 -0.085 1.00 12.45 C ATOM 185 C GLY A 15 0.267 -0.560 0.695 1.00 71.12 C ATOM 186 O GLY A 15 0.363 0.588 1.130 1.00 20.21 O ATOM 0 H GLY A 15 -1.997 0.721 0.514 1.00 22.13 H new ATOM 0 HA2 GLY A 15 -1.117 -2.062 0.057 1.00 12.45 H new ATOM 0 HA3 GLY A 15 -0.783 -0.835 -1.149 1.00 12.45 H new ATOM 190 N ASP A 16 1.205 -1.480 0.872 1.00 73.22 N ATOM 191 CA ASP A 16 2.433 -1.189 1.602 1.00 63.22 C ATOM 192 C ASP A 16 3.454 -0.499 0.701 1.00 1.12 C ATOM 193 O ASP A 16 4.491 -0.031 1.169 1.00 3.42 O ATOM 194 CB ASP A 16 3.027 -2.484 2.160 1.00 41.31 C ATOM 195 CG ASP A 16 3.589 -3.373 1.066 1.00 14.14 C ATOM 196 OD1 ASP A 16 3.240 -3.152 -0.116 1.00 14.32 O ATOM 197 OD2 ASP A 16 4.383 -4.281 1.383 1.00 65.52 O ATOM 0 H ASP A 16 1.140 -2.435 0.520 1.00 73.22 H new ATOM 0 HA ASP A 16 2.190 -0.516 2.424 1.00 63.22 H new ATOM 0 HB2 ASP A 16 3.817 -2.243 2.872 1.00 41.31 H new ATOM 0 HB3 ASP A 16 2.258 -3.028 2.709 1.00 41.31 H new ATOM 202 N ASN A 17 3.162 -0.457 -0.598 1.00 43.12 N ATOM 203 CA ASN A 17 4.060 0.155 -1.570 1.00 51.42 C ATOM 204 C ASN A 17 5.260 -0.753 -1.845 1.00 1.40 C ATOM 205 O ASN A 17 6.193 -0.366 -2.547 1.00 20.52 O ATOM 206 CB ASN A 17 4.540 1.524 -1.079 1.00 4.12 C ATOM 207 CG ASN A 17 4.756 2.504 -2.216 1.00 54.54 C ATOM 208 OD1 ASN A 17 3.818 3.159 -2.673 1.00 60.41 O ATOM 209 ND2 ASN A 17 5.997 2.610 -2.678 1.00 45.03 N ATOM 0 H ASN A 17 2.307 -0.841 -1.000 1.00 43.12 H new ATOM 0 HA ASN A 17 3.506 0.292 -2.499 1.00 51.42 H new ATOM 0 HB2 ASN A 17 3.808 1.934 -0.384 1.00 4.12 H new ATOM 0 HB3 ASN A 17 5.471 1.402 -0.526 1.00 4.12 H new ATOM 0 HD21 ASN A 17 6.204 3.254 -3.442 1.00 45.03 H new ATOM 0 HD22 ASN A 17 6.743 2.048 -2.269 1.00 45.03 H new ATOM 216 N CYS A 18 5.225 -1.965 -1.288 1.00 44.22 N ATOM 217 CA CYS A 18 6.302 -2.926 -1.474 1.00 72.33 C ATOM 218 C CYS A 18 5.787 -4.201 -2.145 1.00 12.32 C ATOM 219 O CYS A 18 6.569 -5.083 -2.502 1.00 52.12 O ATOM 220 CB CYS A 18 6.942 -3.272 -0.128 1.00 35.14 C ATOM 221 SG CYS A 18 7.069 -1.870 1.032 1.00 0.32 S ATOM 0 H CYS A 18 4.459 -2.300 -0.704 1.00 44.22 H new ATOM 0 HA CYS A 18 7.052 -2.472 -2.122 1.00 72.33 H new ATOM 0 HB2 CYS A 18 6.361 -4.065 0.343 1.00 35.14 H new ATOM 0 HB3 CYS A 18 7.941 -3.671 -0.307 1.00 35.14 H new ATOM 226 N GLY A 19 4.467 -4.293 -2.316 1.00 42.54 N ATOM 227 CA GLY A 19 3.880 -5.462 -2.945 1.00 3.24 C ATOM 228 C GLY A 19 2.740 -6.065 -2.139 1.00 15.31 C ATOM 229 O GLY A 19 2.273 -7.162 -2.448 1.00 34.21 O ATOM 0 H GLY A 19 3.797 -3.579 -2.030 1.00 42.54 H new ATOM 0 HA2 GLY A 19 3.513 -5.189 -3.934 1.00 3.24 H new ATOM 0 HA3 GLY A 19 4.654 -6.216 -3.089 1.00 3.24 H new ATOM 233 N ASN A 20 2.287 -5.356 -1.105 1.00 14.44 N ATOM 234 CA ASN A 20 1.196 -5.847 -0.268 1.00 74.52 C ATOM 235 C ASN A 20 -0.084 -5.050 -0.497 1.00 63.21 C ATOM 236 O ASN A 20 -0.045 -3.850 -0.765 1.00 34.42 O ATOM 237 CB ASN A 20 1.581 -5.778 1.210 1.00 35.43 C ATOM 238 CG ASN A 20 0.624 -6.556 2.093 1.00 24.24 C ATOM 239 OD1 ASN A 20 -0.194 -7.335 1.603 1.00 63.33 O ATOM 240 ND2 ASN A 20 0.722 -6.348 3.400 1.00 23.31 N ATOM 0 H ASN A 20 2.657 -4.446 -0.829 1.00 14.44 H new ATOM 0 HA ASN A 20 1.013 -6.885 -0.547 1.00 74.52 H new ATOM 0 HB2 ASN A 20 2.590 -6.170 1.339 1.00 35.43 H new ATOM 0 HB3 ASN A 20 1.601 -4.736 1.529 1.00 35.43 H new ATOM 0 HD21 ASN A 20 0.104 -6.843 4.043 1.00 23.31 H new ATOM 0 HD22 ASN A 20 1.415 -5.693 3.762 1.00 23.31 H new ATOM 247 N SER A 21 -1.219 -5.733 -0.378 1.00 21.31 N ATOM 248 CA SER A 21 -2.521 -5.101 -0.558 1.00 42.41 C ATOM 249 C SER A 21 -3.520 -5.652 0.455 1.00 14.35 C ATOM 250 O SER A 21 -3.511 -6.844 0.762 1.00 1.41 O ATOM 251 CB SER A 21 -3.028 -5.324 -1.981 1.00 3.41 C ATOM 252 OG SER A 21 -3.696 -6.568 -2.100 1.00 33.45 O ATOM 0 H SER A 21 -1.262 -6.728 -0.157 1.00 21.31 H new ATOM 0 HA SER A 21 -2.414 -4.029 -0.393 1.00 42.41 H new ATOM 0 HB2 SER A 21 -3.706 -4.517 -2.259 1.00 3.41 H new ATOM 0 HB3 SER A 21 -2.190 -5.290 -2.677 1.00 3.41 H new ATOM 0 HG SER A 21 -4.011 -6.683 -3.021 1.00 33.45 H new ATOM 258 N TRP A 22 -4.368 -4.777 0.988 1.00 13.20 N ATOM 259 CA TRP A 22 -5.353 -5.185 1.983 1.00 44.13 C ATOM 260 C TRP A 22 -6.462 -4.147 2.123 1.00 64.51 C ATOM 261 O TRP A 22 -6.230 -2.951 1.952 1.00 55.04 O ATOM 262 CB TRP A 22 -4.664 -5.380 3.331 1.00 64.42 C ATOM 263 CG TRP A 22 -4.041 -4.120 3.843 1.00 61.41 C ATOM 264 CD1 TRP A 22 -4.583 -3.255 4.743 1.00 32.45 C ATOM 265 CD2 TRP A 22 -2.770 -3.573 3.470 1.00 52.43 C ATOM 266 NE1 TRP A 22 -3.728 -2.201 4.960 1.00 32.21 N ATOM 267 CE2 TRP A 22 -2.607 -2.374 4.190 1.00 73.33 C ATOM 268 CE3 TRP A 22 -1.752 -3.982 2.603 1.00 1.42 C ATOM 269 CZ2 TRP A 22 -1.470 -1.578 4.064 1.00 23.30 C ATOM 270 CZ3 TRP A 22 -0.626 -3.194 2.478 1.00 21.21 C ATOM 271 CH2 TRP A 22 -0.491 -2.003 3.204 1.00 32.42 C ATOM 0 H TRP A 22 -4.393 -3.786 0.749 1.00 13.20 H new ATOM 0 HA TRP A 22 -5.803 -6.122 1.654 1.00 44.13 H new ATOM 0 HB2 TRP A 22 -5.391 -5.744 4.058 1.00 64.42 H new ATOM 0 HB3 TRP A 22 -3.897 -6.148 3.236 1.00 64.42 H new ATOM 0 HD1 TRP A 22 -5.545 -3.379 5.218 1.00 32.45 H new ATOM 0 HE1 TRP A 22 -3.899 -1.418 5.591 1.00 32.21 H new ATOM 0 HE3 TRP A 22 -1.845 -4.899 2.041 1.00 1.42 H new ATOM 0 HZ2 TRP A 22 -1.364 -0.660 4.623 1.00 23.30 H new ATOM 0 HZ3 TRP A 22 0.165 -3.500 1.809 1.00 21.21 H new ATOM 0 HH2 TRP A 22 0.402 -1.408 3.083 1.00 32.42 H new ATOM 282 N ALA A 23 -7.665 -4.608 2.451 1.00 53.51 N ATOM 283 CA ALA A 23 -8.801 -3.710 2.630 1.00 12.10 C ATOM 284 C ALA A 23 -8.539 -2.753 3.786 1.00 64.42 C ATOM 285 O ALA A 23 -8.134 -3.176 4.869 1.00 1.34 O ATOM 286 CB ALA A 23 -10.075 -4.505 2.872 1.00 11.04 C ATOM 0 H ALA A 23 -7.878 -5.595 2.598 1.00 53.51 H new ATOM 0 HA ALA A 23 -8.930 -3.126 1.719 1.00 12.10 H new ATOM 0 HB1 ALA A 23 -10.912 -3.819 3.003 1.00 11.04 H new ATOM 0 HB2 ALA A 23 -10.267 -5.153 2.017 1.00 11.04 H new ATOM 0 HB3 ALA A 23 -9.960 -5.113 3.769 1.00 11.04 H new ATOM 292 N CYS A 24 -8.754 -1.463 3.553 1.00 20.14 N ATOM 293 CA CYS A 24 -8.517 -0.461 4.584 1.00 44.51 C ATOM 294 C CYS A 24 -9.592 0.619 4.586 1.00 53.11 C ATOM 295 O CYS A 24 -10.350 0.764 3.628 1.00 71.43 O ATOM 296 CB CYS A 24 -7.144 0.184 4.382 1.00 20.10 C ATOM 297 SG CYS A 24 -7.088 1.410 3.032 1.00 42.05 S ATOM 0 H CYS A 24 -9.090 -1.089 2.665 1.00 20.14 H new ATOM 0 HA CYS A 24 -8.550 -0.970 5.547 1.00 44.51 H new ATOM 0 HB2 CYS A 24 -6.842 0.668 5.311 1.00 20.10 H new ATOM 0 HB3 CYS A 24 -6.413 -0.599 4.178 1.00 20.10 H new ATOM 302 N SER A 25 -9.626 1.390 5.667 1.00 24.43 N ATOM 303 CA SER A 25 -10.579 2.482 5.805 1.00 72.24 C ATOM 304 C SER A 25 -9.870 3.827 5.639 1.00 11.12 C ATOM 305 O SER A 25 -10.508 4.849 5.384 1.00 1.15 O ATOM 306 CB SER A 25 -11.271 2.417 7.167 1.00 21.40 C ATOM 307 OG SER A 25 -10.357 2.678 8.218 1.00 4.20 O ATOM 0 H SER A 25 -9.000 1.277 6.464 1.00 24.43 H new ATOM 0 HA SER A 25 -11.334 2.383 5.025 1.00 72.24 H new ATOM 0 HB2 SER A 25 -12.084 3.142 7.200 1.00 21.40 H new ATOM 0 HB3 SER A 25 -11.717 1.432 7.305 1.00 21.40 H new ATOM 0 HG SER A 25 -10.825 2.632 9.078 1.00 4.20 H new ATOM 313 N GLY A 26 -8.544 3.817 5.786 1.00 21.32 N ATOM 314 CA GLY A 26 -7.767 5.036 5.648 1.00 60.21 C ATOM 315 C GLY A 26 -6.734 5.194 6.749 1.00 45.54 C ATOM 316 O GLY A 26 -7.053 5.656 7.845 1.00 1.33 O ATOM 0 H GLY A 26 -7.996 2.984 5.999 1.00 21.32 H new ATOM 0 HA2 GLY A 26 -7.265 5.036 4.680 1.00 60.21 H new ATOM 0 HA3 GLY A 26 -8.439 5.894 5.658 1.00 60.21 H new ATOM 320 N CYS A 27 -5.490 4.814 6.458 1.00 51.11 N ATOM 321 CA CYS A 27 -4.409 4.922 7.436 1.00 4.22 C ATOM 322 C CYS A 27 -4.279 6.354 7.948 1.00 72.32 C ATOM 323 O CYS A 27 -3.954 6.527 9.142 1.00 1.10 O ATOM 324 CB CYS A 27 -3.080 4.469 6.826 1.00 61.11 C ATOM 325 SG CYS A 27 -2.785 2.671 6.912 1.00 32.35 S ATOM 326 OXT CYS A 27 -4.501 7.289 7.152 1.00 30.91 O ATOM 0 H CYS A 27 -5.207 4.430 5.556 1.00 51.11 H new ATOM 0 HA CYS A 27 -4.654 4.271 8.275 1.00 4.22 H new ATOM 0 HB2 CYS A 27 -3.049 4.780 5.782 1.00 61.11 H new ATOM 0 HB3 CYS A 27 -2.266 4.983 7.337 1.00 61.11 H new TER 331 CYS A 27 HETATM 332 C1 3HD A 28 8.874 6.478 -2.226 1.00 0.00 C HETATM 333 C2 3HD A 28 7.484 6.715 -2.810 1.00 0.00 C HETATM 334 O2 3HD A 28 6.951 7.927 -2.294 1.00 0.00 O HETATM 335 C3 3HD A 28 7.562 6.798 -4.329 1.00 0.00 C HETATM 336 O3 3HD A 28 6.287 7.147 -4.850 1.00 0.00 O HETATM 337 CH3 3HD A 28 5.998 6.476 -6.068 1.00 0.00 C HETATM 338 C4 3HD A 28 8.589 7.850 -4.737 1.00 0.00 C HETATM 339 O4 3HD A 28 8.752 7.839 -6.148 1.00 0.00 O HETATM 340 C5 3HD A 28 9.928 7.561 -4.066 1.00 0.00 C HETATM 341 O5 3HD A 28 9.766 7.518 -2.636 1.00 0.00 O HETATM 342 C6 3HD A 28 10.964 8.626 -4.365 1.00 0.00 C HETATM 343 O6 3HD A 28 11.281 8.661 -5.749 1.00 0.00 O HETATM 0 HO6 3HD A 28 11.950 9.358 -5.914 1.00 0.00 H new HETATM 0 HO4 3HD A 28 9.663 8.120 -6.374 1.00 0.00 H new HETATM 0 HO2 3HD A 28 6.307 8.299 -2.932 1.00 0.00 H new HETATM 0 HC1 3HD A 28 8.818 6.445 -1.138 1.00 0.00 H new HETATM 0 H62 3HD A 28 10.589 9.600 -4.051 1.00 0.00 H new HETATM 0 H61 3HD A 28 11.867 8.430 -3.787 1.00 0.00 H new HETATM 0 H5 3HD A 28 10.268 6.604 -4.461 1.00 0.00 H new HETATM 0 H4 3HD A 28 8.235 8.831 -4.420 1.00 0.00 H new HETATM 0 H33 3HD A 28 6.749 6.736 -6.814 1.00 0.00 H new HETATM 0 H32 3HD A 28 6.010 5.399 -5.902 1.00 0.00 H new HETATM 0 H31 3HD A 28 5.013 6.777 -6.424 1.00 0.00 H new HETATM 0 H3 3HD A 28 7.865 5.830 -4.728 1.00 0.00 H new HETATM 0 H2 3HD A 28 6.836 5.884 -2.532 1.00 0.00 H new