USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 238 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 Single : A 6 ASN : amide:sc= -0.0376 K(o=-0.038,f=-1.8!) USER MOD Single : A 15 CYS SG : rot 86:sc= -0.862 USER MOD Single : A 18 THR OG1 : rot 23:sc= -1.37! USER MOD Single : A 24 MET CE :methyl -164:sc= 0 (180deg=-0.327) USER MOD Single : A 26 THR OG1 : rot -170:sc= -0.0425 USER MOD Single : A 28 SER OG : rot -160:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 135:sc= -0.0639 (180deg=-0.565) USER MOD Single : A 32 THR OG1 : rot -84:sc= 1.2 USER MOD Single : A 33 THR OG1 : rot 48:sc= 0.431 USER MOD Single : A 35 ASN : amide:sc= -0.0113 X(o=-0.011,f=-0.44) USER MOD Single : A 37 THR OG1 : rot 163:sc= -0.269 USER MOD ----------------------------------------------------------------- ATOM 50 N GLU A 5 16.790 -0.494 13.123 1.00 41.67 N ATOM 51 CA GLU A 5 15.422 0.008 13.185 1.00 41.21 C ATOM 52 C GLU A 5 15.277 1.034 14.305 1.00 41.92 C ATOM 53 O GLU A 5 16.167 1.183 15.139 1.00 74.72 O ATOM 54 CB GLU A 5 14.464 -1.157 13.416 1.00 49.24 C ATOM 55 CG GLU A 5 14.867 -1.882 14.693 1.00 55.48 C ATOM 56 CD GLU A 5 14.062 -3.168 14.843 1.00 92.06 C ATOM 57 OE1 GLU A 5 13.249 -3.440 13.975 1.00206.49 O ATOM 58 OE2 GLU A 5 14.272 -3.864 15.823 1.00197.24 O1- ATOM 0 HA GLU A 5 15.181 0.496 12.240 1.00 41.21 H new ATOM 0 HB2 GLU A 5 13.440 -0.792 13.497 1.00 49.24 H new ATOM 0 HB3 GLU A 5 14.493 -1.842 12.569 1.00 49.24 H new ATOM 0 HG2 GLU A 5 15.932 -2.112 14.669 1.00 55.48 H new ATOM 0 HG3 GLU A 5 14.699 -1.236 15.555 1.00 55.48 H new ATOM 65 N ASN A 6 14.155 1.743 14.313 1.00 50.73 N ATOM 66 CA ASN A 6 13.915 2.759 15.331 1.00 71.04 C ATOM 67 C ASN A 6 13.912 2.142 16.727 1.00 65.17 C ATOM 68 O ASN A 6 14.435 2.729 17.674 1.00 94.86 O ATOM 69 CB ASN A 6 12.572 3.448 15.077 1.00 94.83 C ATOM 70 CG ASN A 6 12.668 4.342 13.847 1.00160.94 C ATOM 71 OD1 ASN A 6 13.766 4.721 13.438 1.00219.73 O ATOM 72 ND2 ASN A 6 11.577 4.702 13.228 1.00244.88 N ATOM 0 H ASN A 6 13.403 1.635 13.633 1.00 50.73 H new ATOM 0 HA ASN A 6 14.720 3.492 15.274 1.00 71.04 H new ATOM 0 HB2 ASN A 6 11.792 2.700 14.933 1.00 94.83 H new ATOM 0 HB3 ASN A 6 12.288 4.041 15.946 1.00 94.83 H new ATOM 0 HD21 ASN A 6 11.632 5.299 12.403 1.00244.88 H new ATOM 0 HD22 ASN A 6 10.669 4.386 13.569 1.00244.88 H new ATOM 79 N GLY A 7 13.318 0.955 16.850 1.00 51.80 N ATOM 80 CA GLY A 7 13.248 0.260 18.140 1.00 71.47 C ATOM 81 C GLY A 7 14.024 -1.049 18.102 1.00 41.04 C ATOM 82 O GLY A 7 13.442 -2.132 18.164 1.00 44.54 O ATOM 0 H GLY A 7 12.879 0.455 16.077 1.00 51.80 H new ATOM 0 HA2 GLY A 7 13.650 0.902 18.924 1.00 71.47 H new ATOM 0 HA3 GLY A 7 12.207 0.061 18.393 1.00 71.47 H new ATOM 86 N ASP A 8 15.340 -0.940 18.002 1.00 27.00 N ATOM 87 CA ASP A 8 16.194 -2.123 17.955 1.00 14.15 C ATOM 88 C ASP A 8 16.078 -2.920 19.248 1.00 9.37 C ATOM 89 O ASP A 8 15.894 -4.137 19.228 1.00 14.61 O ATOM 90 CB ASP A 8 17.651 -1.712 17.748 1.00 15.06 C ATOM 91 CG ASP A 8 18.515 -2.951 17.538 1.00 21.22 C ATOM 92 OD1 ASP A 8 18.017 -4.042 17.768 1.00119.56 O ATOM 93 OD2 ASP A 8 19.661 -2.795 17.152 1.00133.27 O1- ATOM 0 H ASP A 8 15.840 -0.052 17.952 1.00 27.00 H new ATOM 0 HA ASP A 8 15.867 -2.745 17.122 1.00 14.15 H new ATOM 0 HB2 ASP A 8 17.732 -1.051 16.885 1.00 15.06 H new ATOM 0 HB3 ASP A 8 18.007 -1.152 18.613 1.00 15.06 H new ATOM 98 N CYS A 9 16.191 -2.223 20.368 1.00 5.93 N ATOM 99 CA CYS A 9 16.099 -2.867 21.671 1.00 7.54 C ATOM 100 C CYS A 9 14.706 -3.457 21.862 1.00 14.60 C ATOM 101 O CYS A 9 14.545 -4.571 22.364 1.00 25.78 O ATOM 102 CB CYS A 9 16.392 -1.850 22.764 1.00 6.63 C ATOM 103 SG CYS A 9 18.127 -1.388 22.651 1.00 10.91 S ATOM 0 H CYS A 9 16.346 -1.215 20.402 1.00 5.93 H new ATOM 0 HA CYS A 9 16.831 -3.672 21.728 1.00 7.54 H new ATOM 0 HB2 CYS A 9 15.756 -0.972 22.647 1.00 6.63 H new ATOM 0 HB3 CYS A 9 16.174 -2.273 23.745 1.00 6.63 H new ATOM 108 N ALA A 10 13.707 -2.694 21.437 1.00 16.26 N ATOM 109 CA ALA A 10 12.312 -3.114 21.529 1.00 32.04 C ATOM 110 C ALA A 10 11.440 -2.139 20.742 1.00 45.47 C ATOM 111 O ALA A 10 11.876 -1.036 20.419 1.00119.04 O ATOM 112 CB ALA A 10 11.859 -3.166 22.991 1.00 30.10 C ATOM 0 H ALA A 10 13.838 -1.772 21.021 1.00 16.26 H new ATOM 0 HA ALA A 10 12.213 -4.114 21.107 1.00 32.04 H new ATOM 0 HB1 ALA A 10 10.817 -3.481 23.038 1.00 30.10 H new ATOM 0 HB2 ALA A 10 12.478 -3.877 23.539 1.00 30.10 H new ATOM 0 HB3 ALA A 10 11.960 -2.177 23.438 1.00 30.10 H new ATOM 118 N ALA A 11 10.216 -2.546 20.425 1.00 30.62 N ATOM 119 CA ALA A 11 9.320 -1.679 19.663 1.00 35.24 C ATOM 120 C ALA A 11 9.073 -0.371 20.409 1.00 22.78 C ATOM 121 O ALA A 11 9.140 0.710 19.821 1.00 53.33 O ATOM 122 CB ALA A 11 7.988 -2.391 19.421 1.00 60.49 C ATOM 0 H ALA A 11 9.825 -3.454 20.677 1.00 30.62 H new ATOM 0 HA ALA A 11 9.791 -1.453 18.706 1.00 35.24 H new ATOM 0 HB1 ALA A 11 7.325 -1.739 18.852 1.00 60.49 H new ATOM 0 HB2 ALA A 11 8.163 -3.309 18.860 1.00 60.49 H new ATOM 0 HB3 ALA A 11 7.526 -2.633 20.378 1.00 60.49 H new ATOM 128 N ASP A 12 8.795 -0.473 21.703 1.00 18.98 N ATOM 129 CA ASP A 12 8.548 0.713 22.518 1.00 31.05 C ATOM 130 C ASP A 12 9.840 1.494 22.747 1.00 22.98 C ATOM 131 O ASP A 12 9.839 2.724 22.769 1.00 37.14 O ATOM 132 CB ASP A 12 7.954 0.301 23.866 1.00 48.35 C ATOM 133 CG ASP A 12 6.523 -0.194 23.678 1.00104.83 C ATOM 134 OD1 ASP A 12 5.997 -0.789 24.602 1.00258.73 O ATOM 135 OD2 ASP A 12 5.977 0.030 22.610 1.00213.46 O1- ATOM 0 H ASP A 12 8.735 -1.357 22.209 1.00 18.98 H new ATOM 0 HA ASP A 12 7.844 1.353 21.987 1.00 31.05 H new ATOM 0 HB2 ASP A 12 8.562 -0.483 24.316 1.00 48.35 H new ATOM 0 HB3 ASP A 12 7.967 1.148 24.552 1.00 48.35 H new ATOM 140 N GLU A 13 10.934 0.762 22.931 1.00 17.60 N ATOM 141 CA GLU A 13 12.235 1.380 23.179 1.00 12.01 C ATOM 142 C GLU A 13 12.796 2.014 21.907 1.00 10.07 C ATOM 143 O GLU A 13 12.366 1.691 20.799 1.00 12.81 O ATOM 144 CB GLU A 13 13.203 0.320 23.704 1.00 11.74 C ATOM 145 CG GLU A 13 12.740 -0.136 25.093 1.00 13.49 C ATOM 146 CD GLU A 13 13.457 -1.419 25.494 1.00142.36 C ATOM 147 OE1 GLU A 13 14.089 -2.010 24.639 1.00339.06 O ATOM 148 OE2 GLU A 13 13.357 -1.795 26.649 1.00335.28 O1- ATOM 0 H GLU A 13 10.947 -0.258 22.913 1.00 17.60 H new ATOM 0 HA GLU A 13 12.111 2.169 23.920 1.00 12.01 H new ATOM 0 HB2 GLU A 13 13.238 -0.529 23.021 1.00 11.74 H new ATOM 0 HB3 GLU A 13 14.213 0.727 23.759 1.00 11.74 H new ATOM 0 HG2 GLU A 13 12.941 0.645 25.826 1.00 13.49 H new ATOM 0 HG3 GLU A 13 11.662 -0.299 25.089 1.00 13.49 H new ATOM 155 N CYS A 14 13.759 2.925 22.078 1.00 9.12 N ATOM 156 CA CYS A 14 14.384 3.617 20.947 1.00 10.69 C ATOM 157 C CYS A 14 15.832 3.169 20.784 1.00 9.56 C ATOM 158 O CYS A 14 16.440 2.664 21.723 1.00 13.62 O ATOM 159 CB CYS A 14 14.343 5.130 21.179 1.00 13.96 C ATOM 160 SG CYS A 14 15.130 5.978 19.785 1.00 42.96 S ATOM 0 H CYS A 14 14.123 3.201 22.990 1.00 9.12 H new ATOM 0 HA CYS A 14 13.832 3.370 20.040 1.00 10.69 H new ATOM 0 HB2 CYS A 14 13.311 5.464 21.286 1.00 13.96 H new ATOM 0 HB3 CYS A 14 14.857 5.380 22.107 1.00 13.96 H new ATOM 165 N CYS A 15 16.376 3.366 19.585 1.00 9.60 N ATOM 166 CA CYS A 15 17.759 2.988 19.297 1.00 9.28 C ATOM 167 C CYS A 15 18.337 3.936 18.255 1.00 9.92 C ATOM 168 O CYS A 15 17.719 4.173 17.218 1.00 13.31 O ATOM 169 CB CYS A 15 17.816 1.554 18.767 1.00 12.90 C ATOM 170 SG CYS A 15 19.544 1.034 18.591 1.00 39.11 S ATOM 0 H CYS A 15 15.881 3.785 18.797 1.00 9.60 H new ATOM 0 HA CYS A 15 18.342 3.050 20.216 1.00 9.28 H new ATOM 0 HB2 CYS A 15 17.292 0.883 19.448 1.00 12.90 H new ATOM 0 HB3 CYS A 15 17.308 1.491 17.805 1.00 12.90 H new ATOM 0 HG CYS A 15 19.975 0.570 19.726 1.00 39.11 H new ATOM 175 N VAL A 16 19.520 4.480 18.527 1.00 9.56 N ATOM 176 CA VAL A 16 20.151 5.403 17.588 1.00 11.99 C ATOM 177 C VAL A 16 21.666 5.299 17.678 1.00 7.73 C ATOM 178 O VAL A 16 22.240 5.351 18.766 1.00 8.83 O ATOM 179 CB VAL A 16 19.706 6.833 17.889 1.00 18.37 C ATOM 180 CG1 VAL A 16 20.223 7.257 19.264 1.00 39.61 C ATOM 181 CG2 VAL A 16 20.262 7.775 16.819 1.00115.21 C ATOM 0 H VAL A 16 20.055 4.301 19.377 1.00 9.56 H new ATOM 0 HA VAL A 16 19.844 5.138 16.576 1.00 11.99 H new ATOM 0 HB VAL A 16 18.617 6.880 17.886 1.00 18.37 H new ATOM 0 HG11 VAL A 16 19.903 8.278 19.474 1.00 39.61 H new ATOM 0 HG12 VAL A 16 19.823 6.587 20.025 1.00 39.61 H new ATOM 0 HG13 VAL A 16 21.312 7.209 19.274 1.00 39.61 H new ATOM 0 HG21 VAL A 16 19.945 8.796 17.033 1.00115.21 H new ATOM 0 HG22 VAL A 16 21.351 7.725 16.821 1.00115.21 H new ATOM 0 HG23 VAL A 16 19.887 7.476 15.840 1.00115.21 H new ATOM 191 N ASP A 17 22.309 5.144 16.526 1.00 14.34 N ATOM 192 CA ASP A 17 23.763 5.023 16.475 1.00 11.90 C ATOM 193 C ASP A 17 24.411 6.384 16.255 1.00 13.15 C ATOM 194 O ASP A 17 24.183 7.038 15.236 1.00 25.96 O ATOM 195 CB ASP A 17 24.162 4.083 15.336 1.00 20.80 C ATOM 196 CG ASP A 17 23.520 2.716 15.544 1.00 28.72 C ATOM 197 OD1 ASP A 17 22.910 2.223 14.609 1.00135.42 O ATOM 198 OD2 ASP A 17 23.648 2.182 16.633 1.00114.17 O1- ATOM 0 H ASP A 17 21.849 5.099 15.617 1.00 14.34 H new ATOM 0 HA ASP A 17 24.108 4.620 17.427 1.00 11.90 H new ATOM 0 HB2 ASP A 17 23.847 4.501 14.380 1.00 20.80 H new ATOM 0 HB3 ASP A 17 25.247 3.983 15.298 1.00 20.80 H new ATOM 203 N THR A 18 25.236 6.800 17.215 1.00 11.55 N ATOM 204 CA THR A 18 25.939 8.080 17.128 1.00 17.10 C ATOM 205 C THR A 18 27.395 7.848 16.756 1.00 10.63 C ATOM 206 O THR A 18 27.911 6.743 16.914 1.00 6.49 O ATOM 207 CB THR A 18 25.870 8.811 18.472 1.00 28.52 C ATOM 208 OG1 THR A 18 26.236 7.918 19.511 1.00 26.49 O ATOM 209 CG2 THR A 18 24.452 9.325 18.708 1.00 45.38 C ATOM 0 H THR A 18 25.434 6.269 18.063 1.00 11.55 H new ATOM 0 HA THR A 18 25.461 8.689 16.361 1.00 17.10 H new ATOM 0 HB THR A 18 26.557 9.657 18.461 1.00 28.52 H new ATOM 0 HG1 THR A 18 26.776 7.189 19.141 1.00 26.49 H new ATOM 0 HG21 THR A 18 24.408 9.844 19.665 1.00 45.38 H new ATOM 0 HG22 THR A 18 24.177 10.013 17.909 1.00 45.38 H new ATOM 0 HG23 THR A 18 23.758 8.485 18.719 1.00 45.38 H new ATOM 217 N VAL A 19 28.052 8.899 16.278 1.00 16.32 N ATOM 218 CA VAL A 19 29.442 8.823 15.896 1.00 13.34 C ATOM 219 C VAL A 19 29.895 10.173 15.383 1.00 25.88 C ATOM 220 O VAL A 19 29.389 10.692 14.387 1.00 42.11 O ATOM 221 CB VAL A 19 29.679 7.760 14.824 1.00 15.48 C ATOM 222 CG1 VAL A 19 28.736 7.982 13.637 1.00 29.06 C ATOM 223 CG2 VAL A 19 31.136 7.853 14.350 1.00 20.67 C ATOM 0 H VAL A 19 27.632 9.819 16.148 1.00 16.32 H new ATOM 0 HA VAL A 19 30.019 8.540 16.776 1.00 13.34 H new ATOM 0 HB VAL A 19 29.483 6.773 15.243 1.00 15.48 H new ATOM 0 HG11 VAL A 19 28.916 7.217 12.881 1.00 29.06 H new ATOM 0 HG12 VAL A 19 27.702 7.920 13.977 1.00 29.06 H new ATOM 0 HG13 VAL A 19 28.918 8.967 13.207 1.00 29.06 H new ATOM 0 HG21 VAL A 19 31.318 7.099 13.584 1.00 20.67 H new ATOM 0 HG22 VAL A 19 31.321 8.844 13.935 1.00 20.67 H new ATOM 0 HG23 VAL A 19 31.805 7.682 15.194 1.00 20.67 H new ATOM 233 N PHE A 20 30.838 10.733 16.097 1.00 24.58 N ATOM 234 CA PHE A 20 31.389 12.039 15.778 1.00 40.34 C ATOM 235 C PHE A 20 32.762 11.917 15.138 1.00 40.37 C ATOM 236 O PHE A 20 32.970 12.343 14.002 1.00 66.02 O ATOM 237 CB PHE A 20 31.493 12.868 17.065 1.00 48.79 C ATOM 238 CG PHE A 20 31.873 11.989 18.246 1.00 35.75 C ATOM 239 CD1 PHE A 20 30.974 11.025 18.743 1.00 30.20 C ATOM 240 CD2 PHE A 20 33.120 12.156 18.864 1.00 40.95 C ATOM 241 CE1 PHE A 20 31.329 10.240 19.843 1.00 30.41 C ATOM 242 CE2 PHE A 20 33.470 11.364 19.964 1.00 45.84 C ATOM 243 CZ PHE A 20 32.575 10.406 20.452 1.00 40.81 C ATOM 0 H PHE A 20 31.252 10.299 16.922 1.00 24.58 H new ATOM 0 HA PHE A 20 30.727 12.530 15.065 1.00 40.34 H new ATOM 0 HB2 PHE A 20 32.237 13.654 16.937 1.00 48.79 H new ATOM 0 HB3 PHE A 20 30.541 13.360 17.264 1.00 48.79 H new ATOM 0 HD1 PHE A 20 30.010 10.893 18.274 1.00 30.20 H new ATOM 0 HD2 PHE A 20 33.812 12.897 18.491 1.00 40.95 H new ATOM 0 HE1 PHE A 20 30.638 9.503 20.224 1.00 30.41 H new ATOM 0 HE2 PHE A 20 34.433 11.493 20.437 1.00 45.84 H new ATOM 0 HZ PHE A 20 32.847 9.795 21.300 1.00 40.81 H new ATOM 253 N GLU A 21 33.706 11.372 15.891 1.00 41.31 N ATOM 254 CA GLU A 21 35.067 11.238 15.424 1.00 56.16 C ATOM 255 C GLU A 21 35.386 9.814 15.002 1.00 58.61 C ATOM 256 O GLU A 21 34.532 8.928 15.034 1.00201.19 O ATOM 257 CB GLU A 21 35.974 11.670 16.555 1.00 57.37 C ATOM 258 CG GLU A 21 35.899 10.663 17.704 1.00193.56 C ATOM 259 CD GLU A 21 36.618 11.223 18.928 1.00304.62 C ATOM 260 OE1 GLU A 21 36.542 10.599 19.975 1.00451.81 O ATOM 261 OE2 GLU A 21 37.235 12.266 18.801 1.00442.88 O1- ATOM 0 H GLU A 21 33.547 11.015 16.833 1.00 41.31 H new ATOM 0 HA GLU A 21 35.214 11.860 14.541 1.00 56.16 H new ATOM 0 HB2 GLU A 21 37.001 11.750 16.198 1.00 57.37 H new ATOM 0 HB3 GLU A 21 35.682 12.659 16.908 1.00 57.37 H new ATOM 0 HG2 GLU A 21 34.858 10.452 17.947 1.00193.56 H new ATOM 0 HG3 GLU A 21 36.354 9.719 17.403 1.00193.56 H new ATOM 268 N GLY A 22 36.631 9.617 14.592 1.00 86.70 N ATOM 269 CA GLY A 22 37.097 8.303 14.141 1.00104.66 C ATOM 270 C GLY A 22 37.745 7.521 15.278 1.00 71.50 C ATOM 271 O GLY A 22 38.035 6.333 15.140 1.00 89.87 O ATOM 0 H GLY A 22 37.341 10.348 14.560 1.00 86.70 H new ATOM 0 HA2 GLY A 22 36.257 7.736 13.740 1.00104.66 H new ATOM 0 HA3 GLY A 22 37.814 8.429 13.329 1.00104.66 H new ATOM 275 N ASP A 23 37.975 8.195 16.396 1.00 44.68 N ATOM 276 CA ASP A 23 38.596 7.555 17.550 1.00 43.33 C ATOM 277 C ASP A 23 37.745 6.397 18.053 1.00 37.55 C ATOM 278 O ASP A 23 38.258 5.321 18.362 1.00 61.37 O ATOM 279 CB ASP A 23 38.779 8.574 18.673 1.00 40.74 C ATOM 280 CG ASP A 23 39.551 7.947 19.827 1.00141.86 C ATOM 281 OD1 ASP A 23 39.912 8.674 20.738 1.00328.18 O ATOM 282 OD2 ASP A 23 39.771 6.747 19.785 1.00304.58 O1- ATOM 0 H ASP A 23 37.743 9.179 16.530 1.00 44.68 H new ATOM 0 HA ASP A 23 39.567 7.167 17.242 1.00 43.33 H new ATOM 0 HB2 ASP A 23 39.314 9.447 18.299 1.00 40.74 H new ATOM 0 HB3 ASP A 23 37.806 8.921 19.022 1.00 40.74 H new ATOM 287 N MET A 24 36.442 6.628 18.141 1.00 23.24 N ATOM 288 CA MET A 24 35.521 5.601 18.618 1.00 32.50 C ATOM 289 C MET A 24 34.092 5.899 18.175 1.00 25.13 C ATOM 290 O MET A 24 33.801 6.979 17.663 1.00 54.40 O ATOM 291 CB MET A 24 35.581 5.516 20.145 1.00 47.36 C ATOM 292 CG MET A 24 35.163 6.858 20.752 1.00151.73 C ATOM 293 SD MET A 24 35.345 6.788 22.551 1.00209.23 S ATOM 294 CE MET A 24 34.735 8.454 22.907 1.00243.29 C ATOM 0 H MET A 24 35.999 7.512 17.890 1.00 23.24 H new ATOM 0 HA MET A 24 35.823 4.646 18.187 1.00 32.50 H new ATOM 0 HB2 MET A 24 34.923 4.724 20.501 1.00 47.36 H new ATOM 0 HB3 MET A 24 36.591 5.259 20.465 1.00 47.36 H new ATOM 0 HG2 MET A 24 35.777 7.661 20.344 1.00151.73 H new ATOM 0 HG3 MET A 24 34.129 7.082 20.489 1.00151.73 H new ATOM 0 HE1 MET A 24 35.018 8.736 23.921 1.00243.29 H new ATOM 0 HE2 MET A 24 35.170 9.160 22.199 1.00243.29 H new ATOM 0 HE3 MET A 24 33.649 8.471 22.816 1.00243.29 H new ATOM 304 N VAL A 25 33.204 4.926 18.380 1.00 22.44 N ATOM 305 CA VAL A 25 31.792 5.069 18.007 1.00 15.37 C ATOM 306 C VAL A 25 30.900 4.954 19.238 1.00 17.47 C ATOM 307 O VAL A 25 31.184 4.189 20.160 1.00 29.52 O ATOM 308 CB VAL A 25 31.405 3.991 16.989 1.00 23.36 C ATOM 309 CG1 VAL A 25 29.888 4.029 16.740 1.00 58.39 C ATOM 310 CG2 VAL A 25 32.152 4.252 15.676 1.00 55.25 C ATOM 0 H VAL A 25 33.436 4.027 18.803 1.00 22.44 H new ATOM 0 HA VAL A 25 31.652 6.054 17.561 1.00 15.37 H new ATOM 0 HB VAL A 25 31.675 3.008 17.376 1.00 23.36 H new ATOM 0 HG11 VAL A 25 29.619 3.260 16.015 1.00 58.39 H new ATOM 0 HG12 VAL A 25 29.361 3.846 17.676 1.00 58.39 H new ATOM 0 HG13 VAL A 25 29.607 5.008 16.352 1.00 58.39 H new ATOM 0 HG21 VAL A 25 31.882 3.489 14.946 1.00 55.25 H new ATOM 0 HG22 VAL A 25 31.879 5.235 15.291 1.00 55.25 H new ATOM 0 HG23 VAL A 25 33.227 4.218 15.856 1.00 55.25 H new ATOM 320 N THR A 26 29.825 5.738 19.245 1.00 13.60 N ATOM 321 CA THR A 26 28.881 5.756 20.363 1.00 21.19 C ATOM 322 C THR A 26 27.490 5.298 19.924 1.00 16.55 C ATOM 323 O THR A 26 26.973 5.738 18.897 1.00 11.43 O ATOM 324 CB THR A 26 28.799 7.178 20.908 1.00 27.07 C ATOM 325 OG1 THR A 26 30.077 7.563 21.398 1.00 34.75 O ATOM 326 CG2 THR A 26 27.774 7.245 22.044 1.00 44.39 C ATOM 0 H THR A 26 29.584 6.374 18.485 1.00 13.60 H new ATOM 0 HA THR A 26 29.234 5.068 21.132 1.00 21.19 H new ATOM 0 HB THR A 26 28.489 7.854 20.111 1.00 27.07 H new ATOM 0 HG1 THR A 26 29.998 8.407 21.889 1.00 34.75 H new ATOM 0 HG21 THR A 26 27.722 8.264 22.427 1.00 44.39 H new ATOM 0 HG22 THR A 26 26.795 6.948 21.668 1.00 44.39 H new ATOM 0 HG23 THR A 26 28.075 6.571 22.846 1.00 44.39 H new ATOM 334 N ARG A 27 26.886 4.416 20.723 1.00 22.38 N ATOM 335 CA ARG A 27 25.545 3.895 20.438 1.00 20.21 C ATOM 336 C ARG A 27 24.641 4.108 21.651 1.00 16.96 C ATOM 337 O ARG A 27 25.106 4.066 22.789 1.00 20.06 O ATOM 338 CB ARG A 27 25.620 2.399 20.122 1.00 22.14 C ATOM 339 CG ARG A 27 26.499 2.176 18.889 1.00124.30 C ATOM 340 CD ARG A 27 26.747 0.678 18.706 1.00109.38 C ATOM 341 NE ARG A 27 27.517 0.152 19.829 1.00227.73 N ATOM 342 CZ ARG A 27 27.790 -1.145 19.928 1.00426.12 C ATOM 343 NH1 ARG A 27 28.477 -1.592 20.944 1.00767.09 N1+ ATOM 344 NH2 ARG A 27 27.372 -1.972 19.008 1.00581.78 N ATOM 0 H ARG A 27 27.305 4.046 21.576 1.00 22.38 H new ATOM 0 HA ARG A 27 25.136 4.426 19.578 1.00 20.21 H new ATOM 0 HB2 ARG A 27 26.029 1.857 20.975 1.00 22.14 H new ATOM 0 HB3 ARG A 27 24.620 2.004 19.944 1.00 22.14 H new ATOM 0 HG2 ARG A 27 26.013 2.586 18.004 1.00124.30 H new ATOM 0 HG3 ARG A 27 27.447 2.701 19.005 1.00124.30 H new ATOM 0 HD2 ARG A 27 25.796 0.151 18.630 1.00109.38 H new ATOM 0 HD3 ARG A 27 27.284 0.502 17.774 1.00109.38 H new ATOM 0 HE ARG A 27 27.851 0.791 20.550 1.00227.73 H new ATOM 0 HH11 ARG A 27 28.804 -0.946 21.662 1.00767.09 H new ATOM 0 HH12 ARG A 27 28.686 -2.587 21.020 1.00767.09 H new ATOM 0 HH21 ARG A 27 26.836 -1.623 18.214 1.00581.78 H new ATOM 0 HH22 ARG A 27 27.581 -2.967 19.084 1.00581.78 H new ATOM 358 N SER A 28 23.348 4.344 21.409 1.00 14.60 N ATOM 359 CA SER A 28 22.400 4.569 22.506 1.00 14.92 C ATOM 360 C SER A 28 21.115 3.778 22.280 1.00 12.12 C ATOM 361 O SER A 28 20.746 3.484 21.144 1.00 13.41 O ATOM 362 CB SER A 28 22.071 6.057 22.612 1.00 23.26 C ATOM 363 OG SER A 28 23.266 6.783 22.869 1.00146.32 O ATOM 0 H SER A 28 22.937 4.384 20.476 1.00 14.60 H new ATOM 0 HA SER A 28 22.862 4.230 23.433 1.00 14.92 H new ATOM 0 HB2 SER A 28 21.611 6.407 21.688 1.00 23.26 H new ATOM 0 HB3 SER A 28 21.350 6.226 23.411 1.00 23.26 H new ATOM 0 HG SER A 28 23.042 7.659 23.246 1.00146.32 H new ATOM 369 N CYS A 29 20.439 3.441 23.374 1.00 10.48 N ATOM 370 CA CYS A 29 19.195 2.687 23.290 1.00 9.97 C ATOM 371 C CYS A 29 18.463 2.738 24.630 1.00 11.60 C ATOM 372 O CYS A 29 19.062 2.519 25.683 1.00 15.64 O ATOM 373 CB CYS A 29 19.488 1.233 22.896 1.00 9.52 C ATOM 374 SG CYS A 29 18.064 0.533 22.053 1.00 10.40 S ATOM 0 H CYS A 29 20.730 3.677 24.323 1.00 10.48 H new ATOM 0 HA CYS A 29 18.558 3.134 22.526 1.00 9.97 H new ATOM 0 HB2 CYS A 29 20.363 1.191 22.247 1.00 9.52 H new ATOM 0 HB3 CYS A 29 19.721 0.646 23.784 1.00 9.52 H new ATOM 379 N GLU A 30 17.170 3.037 24.582 1.00 13.52 N ATOM 380 CA GLU A 30 16.369 3.126 25.798 1.00 17.41 C ATOM 381 C GLU A 30 15.923 1.749 26.273 1.00 10.81 C ATOM 382 O GLU A 30 15.819 0.810 25.485 1.00 23.22 O ATOM 383 CB GLU A 30 15.135 3.991 25.547 1.00 37.83 C ATOM 384 CG GLU A 30 15.566 5.398 25.143 1.00108.13 C ATOM 385 CD GLU A 30 16.211 6.104 26.331 1.00240.52 C ATOM 386 OE1 GLU A 30 16.083 5.601 27.435 1.00422.56 O ATOM 387 OE2 GLU A 30 16.824 7.138 26.121 1.00410.81 O1- ATOM 0 H GLU A 30 16.656 3.221 23.720 1.00 13.52 H new ATOM 0 HA GLU A 30 16.991 3.576 26.572 1.00 17.41 H new ATOM 0 HB2 GLU A 30 14.523 3.548 24.761 1.00 37.83 H new ATOM 0 HB3 GLU A 30 14.520 4.033 26.446 1.00 37.83 H new ATOM 0 HG2 GLU A 30 16.270 5.348 24.313 1.00108.13 H new ATOM 0 HG3 GLU A 30 14.703 5.966 24.795 1.00108.13 H new ATOM 394 N LYS A 31 15.644 1.651 27.572 1.00 11.96 N ATOM 395 CA LYS A 31 15.185 0.398 28.174 1.00 11.40 C ATOM 396 C LYS A 31 13.855 0.633 28.880 1.00 10.99 C ATOM 397 O LYS A 31 13.635 1.691 29.469 1.00 12.86 O ATOM 398 CB LYS A 31 16.217 -0.109 29.182 1.00 21.40 C ATOM 399 CG LYS A 31 17.528 -0.425 28.458 1.00 57.81 C ATOM 400 CD LYS A 31 18.555 -0.946 29.465 1.00115.52 C ATOM 401 CE LYS A 31 19.859 -1.280 28.739 1.00250.23 C ATOM 402 NZ LYS A 31 20.421 -0.039 28.134 1.00462.10 N1+ ATOM 0 H LYS A 31 15.728 2.426 28.230 1.00 11.96 H new ATOM 0 HA LYS A 31 15.058 -0.349 27.391 1.00 11.40 H new ATOM 0 HB2 LYS A 31 16.387 0.643 29.953 1.00 21.40 H new ATOM 0 HB3 LYS A 31 15.843 -1.001 29.684 1.00 21.40 H new ATOM 0 HG2 LYS A 31 17.356 -1.169 27.680 1.00 57.81 H new ATOM 0 HG3 LYS A 31 17.908 0.470 27.965 1.00 57.81 H new ATOM 0 HD2 LYS A 31 18.737 -0.197 30.235 1.00115.52 H new ATOM 0 HD3 LYS A 31 18.169 -1.833 29.968 1.00115.52 H new ATOM 0 HE2 LYS A 31 20.575 -1.714 29.436 1.00250.23 H new ATOM 0 HE3 LYS A 31 19.676 -2.025 27.964 1.00250.23 H new ATOM 0 HZ1 LYS A 31 21.442 0.009 28.326 1.00462.10 H new ATOM 0 HZ2 LYS A 31 20.262 -0.051 27.106 1.00462.10 H new ATOM 0 HZ3 LYS A 31 19.952 0.792 28.547 1.00462.10 H new ATOM 416 N THR A 32 12.967 -0.352 28.813 1.00 15.51 N ATOM 417 CA THR A 32 11.655 -0.228 29.446 1.00 22.44 C ATOM 418 C THR A 32 11.724 -0.638 30.913 1.00 26.60 C ATOM 419 O THR A 32 12.093 -1.766 31.239 1.00 57.43 O ATOM 420 CB THR A 32 10.638 -1.106 28.714 1.00 56.28 C ATOM 421 OG1 THR A 32 10.531 -0.675 27.364 1.00111.17 O ATOM 422 CG2 THR A 32 9.275 -0.991 29.399 1.00102.70 C ATOM 0 H THR A 32 13.127 -1.238 28.333 1.00 15.51 H new ATOM 0 HA THR A 32 11.343 0.815 29.389 1.00 22.44 H new ATOM 0 HB THR A 32 10.967 -2.145 28.740 1.00 56.28 H new ATOM 0 HG1 THR A 32 9.904 0.076 27.309 1.00111.17 H new ATOM 0 HG21 THR A 32 8.551 -1.617 28.877 1.00102.70 H new ATOM 0 HG22 THR A 32 9.359 -1.321 30.435 1.00102.70 H new ATOM 0 HG23 THR A 32 8.942 0.047 29.374 1.00102.70 H new ATOM 430 N THR A 33 11.359 0.290 31.791 1.00 22.47 N ATOM 431 CA THR A 33 11.374 0.032 33.228 1.00 41.60 C ATOM 432 C THR A 33 10.350 0.885 33.925 1.00 38.03 C ATOM 433 O THR A 33 10.641 1.990 34.386 1.00 52.73 O ATOM 434 CB THR A 33 12.763 0.305 33.810 1.00 63.25 C ATOM 435 OG1 THR A 33 13.197 1.597 33.406 1.00 96.20 O ATOM 436 CG2 THR A 33 13.752 -0.748 33.304 1.00121.65 C ATOM 0 H THR A 33 11.049 1.227 31.534 1.00 22.47 H new ATOM 0 HA THR A 33 11.128 -1.018 33.388 1.00 41.60 H new ATOM 0 HB THR A 33 12.715 0.258 34.898 1.00 63.25 H new ATOM 0 HG1 THR A 33 12.482 2.247 33.566 1.00 96.20 H new ATOM 0 HG21 THR A 33 14.739 -0.550 33.721 1.00121.65 H new ATOM 0 HG22 THR A 33 13.419 -1.739 33.614 1.00121.65 H new ATOM 0 HG23 THR A 33 13.802 -0.707 32.216 1.00121.65 H new ATOM 444 N GLY A 34 9.147 0.349 34.015 1.00 40.93 N ATOM 445 CA GLY A 34 8.078 1.050 34.677 1.00 45.59 C ATOM 446 C GLY A 34 7.580 2.216 33.829 1.00 40.97 C ATOM 447 O GLY A 34 6.381 2.353 33.585 1.00 82.17 O ATOM 0 H GLY A 34 8.893 -0.564 33.639 1.00 40.93 H new ATOM 0 HA2 GLY A 34 7.256 0.363 34.875 1.00 45.59 H new ATOM 0 HA3 GLY A 34 8.424 1.420 35.642 1.00 45.59 H new ATOM 451 N ASN A 35 8.514 3.054 33.375 1.00 32.51 N ATOM 452 CA ASN A 35 8.173 4.212 32.545 1.00 33.20 C ATOM 453 C ASN A 35 9.074 4.270 31.316 1.00 23.17 C ATOM 454 O ASN A 35 10.280 4.040 31.408 1.00 27.01 O ATOM 455 CB ASN A 35 8.337 5.500 33.354 1.00 54.51 C ATOM 456 CG ASN A 35 7.414 5.474 34.568 1.00 80.73 C ATOM 457 OD1 ASN A 35 6.247 5.098 34.454 1.00117.80 O ATOM 458 ND2 ASN A 35 7.869 5.855 35.730 1.00220.46 N ATOM 0 H ASN A 35 9.511 2.953 33.567 1.00 32.51 H new ATOM 0 HA ASN A 35 7.137 4.112 32.223 1.00 33.20 H new ATOM 0 HB2 ASN A 35 9.373 5.607 33.676 1.00 54.51 H new ATOM 0 HB3 ASN A 35 8.106 6.363 32.730 1.00 54.51 H new ATOM 0 HD21 ASN A 35 7.258 5.842 36.546 1.00220.46 H new ATOM 0 HD22 ASN A 35 8.836 6.166 35.822 1.00220.46 H new ATOM 465 N PHE A 36 8.481 4.573 30.166 1.00 35.72 N ATOM 466 CA PHE A 36 9.226 4.656 28.921 1.00 33.41 C ATOM 467 C PHE A 36 9.867 6.034 28.772 1.00 28.51 C ATOM 468 O PHE A 36 9.334 7.030 29.262 1.00 45.23 O ATOM 469 CB PHE A 36 8.275 4.407 27.757 1.00 67.53 C ATOM 470 CG PHE A 36 7.703 3.012 27.858 1.00 86.71 C ATOM 471 CD1 PHE A 36 6.526 2.796 28.586 1.00106.51 C ATOM 472 CD2 PHE A 36 8.342 1.939 27.224 1.00 99.48 C ATOM 473 CE1 PHE A 36 5.986 1.507 28.679 1.00134.48 C ATOM 474 CE2 PHE A 36 7.802 0.650 27.318 1.00134.27 C ATOM 475 CZ PHE A 36 6.625 0.435 28.045 1.00149.48 C ATOM 0 H PHE A 36 7.484 4.765 30.073 1.00 35.72 H new ATOM 0 HA PHE A 36 10.016 3.905 28.926 1.00 33.41 H new ATOM 0 HB2 PHE A 36 7.470 5.142 27.768 1.00 67.53 H new ATOM 0 HB3 PHE A 36 8.803 4.527 26.811 1.00 67.53 H new ATOM 0 HD1 PHE A 36 6.035 3.624 29.076 1.00106.51 H new ATOM 0 HD2 PHE A 36 9.250 2.105 26.663 1.00 99.48 H new ATOM 0 HE1 PHE A 36 5.078 1.340 29.239 1.00134.48 H new ATOM 0 HE2 PHE A 36 8.294 -0.178 26.830 1.00134.27 H new ATOM 0 HZ PHE A 36 6.209 -0.559 28.117 1.00149.48 H new ATOM 485 N THR A 37 11.013 6.088 28.089 1.00 20.06 N ATOM 486 CA THR A 37 11.724 7.349 27.875 1.00 27.18 C ATOM 487 C THR A 37 11.958 7.574 26.385 1.00 41.87 C ATOM 488 O THR A 37 11.126 7.212 25.554 1.00169.86 O ATOM 489 CB THR A 37 13.068 7.317 28.606 1.00 26.52 C ATOM 490 OG1 THR A 37 13.915 6.357 27.993 1.00 81.95 O ATOM 491 CG2 THR A 37 12.846 6.943 30.072 1.00 75.69 C ATOM 0 H THR A 37 11.467 5.274 27.675 1.00 20.06 H new ATOM 0 HA THR A 37 11.118 8.165 28.267 1.00 27.18 H new ATOM 0 HB THR A 37 13.534 8.301 28.552 1.00 26.52 H new ATOM 0 HG1 THR A 37 14.843 6.519 28.264 1.00 81.95 H new ATOM 0 HG21 THR A 37 13.804 6.921 30.591 1.00 75.69 H new ATOM 0 HG22 THR A 37 12.196 7.681 30.542 1.00 75.69 H new ATOM 0 HG23 THR A 37 12.379 5.960 30.130 1.00 75.69 H new ATOM 499 N GLU A 38 13.094 8.178 26.057 1.00 26.53 N ATOM 500 CA GLU A 38 13.435 8.456 24.662 1.00 30.29 C ATOM 501 C GLU A 38 14.951 8.510 24.475 1.00 25.39 C ATOM 502 O GLU A 38 15.671 9.056 25.311 1.00 51.60 O ATOM 503 CB GLU A 38 12.819 9.790 24.232 1.00 54.82 C ATOM 504 CG GLU A 38 13.104 10.035 22.747 1.00165.84 C ATOM 505 CD GLU A 38 12.413 11.315 22.287 1.00292.92 C ATOM 506 OE1 GLU A 38 11.756 11.937 23.106 1.00414.19 O ATOM 507 OE2 GLU A 38 12.552 11.653 21.124 1.00537.65 O1- ATOM 0 H GLU A 38 13.794 8.485 26.733 1.00 26.53 H new ATOM 0 HA GLU A 38 13.035 7.652 24.044 1.00 30.29 H new ATOM 0 HB2 GLU A 38 11.743 9.779 24.409 1.00 54.82 H new ATOM 0 HB3 GLU A 38 13.232 10.602 24.830 1.00 54.82 H new ATOM 0 HG2 GLU A 38 14.179 10.113 22.583 1.00165.84 H new ATOM 0 HG3 GLU A 38 12.752 9.189 22.156 1.00165.84 H new ATOM 514 N CYS A 39 15.422 7.938 23.371 1.00 15.84 N ATOM 515 CA CYS A 39 16.851 7.925 23.075 1.00 14.30 C ATOM 516 C CYS A 39 17.393 9.360 23.042 1.00 22.31 C ATOM 517 O CYS A 39 16.650 10.296 22.747 1.00 32.92 O ATOM 518 CB CYS A 39 17.084 7.240 21.721 1.00 18.08 C ATOM 519 SG CYS A 39 15.779 7.727 20.566 1.00 17.41 S ATOM 0 H CYS A 39 14.839 7.480 22.670 1.00 15.84 H new ATOM 0 HA CYS A 39 17.377 7.372 23.853 1.00 14.30 H new ATOM 0 HB2 CYS A 39 18.059 7.520 21.323 1.00 18.08 H new ATOM 0 HB3 CYS A 39 17.089 6.157 21.845 1.00 18.08 H new ATOM 524 N PRO A 40 18.658 9.557 23.340 1.00 27.27 N ATOM 525 CA PRO A 40 19.275 10.915 23.343 1.00 47.66 C ATOM 526 C PRO A 40 19.502 11.437 21.926 1.00 71.54 C ATOM 527 O PRO A 40 19.590 10.666 20.971 1.00 87.70 O ATOM 528 CB PRO A 40 20.600 10.703 24.083 1.00 53.85 C ATOM 529 CG PRO A 40 20.967 9.287 23.789 1.00 46.04 C ATOM 530 CD PRO A 40 19.642 8.521 23.703 1.00 25.70 C ATOM 0 HA PRO A 40 18.640 11.664 23.816 1.00 47.66 H new ATOM 0 HB2 PRO A 40 21.367 11.393 23.731 1.00 53.85 H new ATOM 0 HB3 PRO A 40 20.488 10.870 25.154 1.00 53.85 H new ATOM 0 HG2 PRO A 40 21.523 9.213 22.854 1.00 46.04 H new ATOM 0 HG3 PRO A 40 21.605 8.878 24.572 1.00 46.04 H new ATOM 0 HD2 PRO A 40 19.685 7.731 22.954 1.00 25.70 H new ATOM 0 HD3 PRO A 40 19.392 8.047 24.652 1.00 25.70 H new ATOM 538 N GLY A 41 19.595 12.756 21.806 1.00105.24 N ATOM 539 CA GLY A 41 19.811 13.401 20.510 1.00147.55 C ATOM 540 C GLY A 41 21.273 13.793 20.332 1.00161.74 C ATOM 541 O GLY A 41 22.079 13.011 19.829 1.00244.37 O ATOM 0 H GLY A 41 19.524 13.404 22.591 1.00105.24 H new ATOM 0 HA2 GLY A 41 19.512 12.725 19.709 1.00147.55 H new ATOM 0 HA3 GLY A 41 19.181 14.287 20.431 1.00147.55 H new ATOM 545 N LEU A 42 21.606 15.012 20.742 1.00162.48 N ATOM 546 CA LEU A 42 22.975 15.504 20.617 1.00191.48 C ATOM 547 C LEU A 42 23.865 14.904 21.702 1.00166.66 C ATOM 548 O LEU A 42 23.429 14.702 22.836 1.00251.38 O ATOM 549 CB LEU A 42 22.992 17.030 20.732 1.00307.99 C ATOM 550 CG LEU A 42 22.056 17.646 19.685 1.00452.28 C ATOM 551 CD1 LEU A 42 22.056 19.170 19.847 1.00681.24 C ATOM 552 CD2 LEU A 42 22.531 17.277 18.268 1.00527.46 C ATOM 0 H LEU A 42 20.953 15.674 21.161 1.00162.48 H new ATOM 0 HA LEU A 42 23.359 15.205 19.642 1.00191.48 H new ATOM 0 HB2 LEU A 42 22.680 17.331 21.732 1.00307.99 H new ATOM 0 HB3 LEU A 42 24.006 17.402 20.589 1.00307.99 H new ATOM 0 HG LEU A 42 21.048 17.259 19.830 1.00452.28 H new ATOM 0 HD11 LEU A 42 21.392 19.615 19.105 1.00681.24 H new ATOM 0 HD12 LEU A 42 21.709 19.430 20.847 1.00681.24 H new ATOM 0 HD13 LEU A 42 23.067 19.551 19.704 1.00681.24 H new ATOM 0 HD21 LEU A 42 21.859 17.719 17.532 1.00527.46 H new ATOM 0 HD22 LEU A 42 23.541 17.657 18.112 1.00527.46 H new ATOM 0 HD23 LEU A 42 22.530 16.193 18.155 1.00527.46 H new