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= -0.057 K(o=-0.057,f=-2!) USER MOD Single : A 15 CYS SG : rot 81:sc= -0.929 USER MOD Single : A 18 THR OG1 : rot 13:sc= -0.172 USER MOD Single : A 24 MET CE :methyl 159:sc= -0.0919 (180deg=-0.675) USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.0217 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -160:sc= -0.0776 (180deg=-0.495) USER MOD Single : A 32 THR OG1 : rot -18:sc= 1.2 USER MOD Single : A 33 THR OG1 : rot 46:sc= 0.465 USER MOD Single : A 35 ASN : amide:sc= -0.0468 K(o=-0.047,f=-0.77) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.232 USER MOD ----------------------------------------------------------------- ATOM 50 N GLU A 5 16.310 -0.966 13.509 1.00 41.67 N ATOM 51 CA GLU A 5 15.125 -0.193 13.169 1.00 41.21 C ATOM 52 C GLU A 5 14.990 1.010 14.096 1.00 41.92 C ATOM 53 O GLU A 5 15.939 1.380 14.787 1.00 74.72 O ATOM 54 CB GLU A 5 13.893 -1.084 13.290 1.00 49.24 C ATOM 55 CG GLU A 5 13.828 -1.654 14.701 1.00 55.48 C ATOM 56 CD GLU A 5 12.745 -2.726 14.785 1.00 92.06 C ATOM 57 OE1 GLU A 5 12.109 -2.978 13.775 1.00206.49 O ATOM 58 OE2 GLU A 5 12.568 -3.279 15.858 1.00197.24 O1- ATOM 0 HA GLU A 5 15.216 0.170 12.145 1.00 41.21 H new ATOM 0 HB2 GLU A 5 12.991 -0.511 13.074 1.00 49.24 H new ATOM 0 HB3 GLU A 5 13.940 -1.892 12.560 1.00 49.24 H new ATOM 0 HG2 GLU A 5 14.794 -2.080 14.974 1.00 55.48 H new ATOM 0 HG3 GLU A 5 13.618 -0.857 15.414 1.00 55.48 H new ATOM 65 N ASN A 6 13.810 1.618 14.106 1.00 50.73 N ATOM 66 CA ASN A 6 13.573 2.778 14.955 1.00 71.04 C ATOM 67 C ASN A 6 13.786 2.411 16.419 1.00 65.17 C ATOM 68 O ASN A 6 14.347 3.189 17.191 1.00 94.86 O ATOM 69 CB ASN A 6 12.146 3.290 14.756 1.00 94.83 C ATOM 70 CG ASN A 6 12.013 3.947 13.387 1.00160.94 C ATOM 71 OD1 ASN A 6 13.013 4.342 12.787 1.00219.73 O ATOM 72 ND2 ASN A 6 10.830 4.086 12.852 1.00244.88 N ATOM 0 H ASN A 6 13.010 1.331 13.542 1.00 50.73 H new ATOM 0 HA ASN A 6 14.278 3.562 14.678 1.00 71.04 H new ATOM 0 HB2 ASN A 6 11.440 2.464 14.842 1.00 94.83 H new ATOM 0 HB3 ASN A 6 11.896 4.007 15.538 1.00 94.83 H new ATOM 0 HD21 ASN A 6 10.733 4.523 11.935 1.00244.88 H new ATOM 0 HD22 ASN A 6 10.003 3.758 13.351 1.00244.88 H new ATOM 79 N GLY A 7 13.341 1.211 16.793 1.00 51.80 N ATOM 80 CA GLY A 7 13.487 0.726 18.168 1.00 71.47 C ATOM 81 C GLY A 7 14.129 -0.655 18.182 1.00 41.04 C ATOM 82 O GLY A 7 13.452 -1.665 18.372 1.00 44.54 O ATOM 0 H GLY A 7 12.876 0.556 16.164 1.00 51.80 H new ATOM 0 HA2 GLY A 7 14.097 1.423 18.743 1.00 71.47 H new ATOM 0 HA3 GLY A 7 12.511 0.684 18.651 1.00 71.47 H new ATOM 86 N ASP A 8 15.439 -0.689 17.978 1.00 27.00 N ATOM 87 CA ASP A 8 16.171 -1.951 17.963 1.00 14.15 C ATOM 88 C ASP A 8 16.052 -2.656 19.308 1.00 9.37 C ATOM 89 O ASP A 8 15.837 -3.866 19.370 1.00 14.61 O ATOM 90 CB ASP A 8 17.646 -1.698 17.648 1.00 15.06 C ATOM 91 CG ASP A 8 18.388 -3.024 17.529 1.00 21.22 C ATOM 92 OD1 ASP A 8 19.238 -3.282 18.366 1.00119.56 O ATOM 93 OD2 ASP A 8 18.097 -3.764 16.604 1.00133.27 O1- ATOM 0 H ASP A 8 16.015 0.138 17.821 1.00 27.00 H new ATOM 0 HA ASP A 8 15.739 -2.588 17.191 1.00 14.15 H new ATOM 0 HB2 ASP A 8 17.737 -1.136 16.718 1.00 15.06 H new ATOM 0 HB3 ASP A 8 18.095 -1.090 18.433 1.00 15.06 H new ATOM 98 N CYS A 9 16.192 -1.889 20.380 1.00 5.93 N ATOM 99 CA CYS A 9 16.097 -2.446 21.724 1.00 7.54 C ATOM 100 C CYS A 9 14.711 -3.034 21.956 1.00 14.60 C ATOM 101 O CYS A 9 14.564 -4.108 22.538 1.00 25.78 O ATOM 102 CB CYS A 9 16.383 -1.361 22.752 1.00 6.63 C ATOM 103 SG CYS A 9 18.134 -0.953 22.669 1.00 10.91 S ATOM 0 H CYS A 9 16.371 -0.885 20.347 1.00 5.93 H new ATOM 0 HA CYS A 9 16.834 -3.242 21.830 1.00 7.54 H new ATOM 0 HB2 CYS A 9 15.777 -0.478 22.550 1.00 6.63 H new ATOM 0 HB3 CYS A 9 16.120 -1.706 23.752 1.00 6.63 H new ATOM 108 N ALA A 10 13.700 -2.316 21.484 1.00 16.26 N ATOM 109 CA ALA A 10 12.317 -2.755 21.623 1.00 32.04 C ATOM 110 C ALA A 10 11.401 -1.864 20.785 1.00 45.47 C ATOM 111 O ALA A 10 11.811 -0.797 20.332 1.00119.04 O ATOM 112 CB ALA A 10 11.892 -2.712 23.094 1.00 30.10 C ATOM 0 H ALA A 10 13.812 -1.425 21.000 1.00 16.26 H new ATOM 0 HA ALA A 10 12.236 -3.782 21.267 1.00 32.04 H new ATOM 0 HB1 ALA A 10 10.857 -3.042 23.184 1.00 30.10 H new ATOM 0 HB2 ALA A 10 12.535 -3.371 23.678 1.00 30.10 H new ATOM 0 HB3 ALA A 10 11.981 -1.692 23.469 1.00 30.10 H new ATOM 118 N ALA A 11 10.166 -2.306 20.580 1.00 30.62 N ATOM 119 CA ALA A 11 9.218 -1.530 19.790 1.00 35.24 C ATOM 120 C ALA A 11 8.972 -0.164 20.428 1.00 22.78 C ATOM 121 O ALA A 11 8.916 0.853 19.736 1.00 53.33 O ATOM 122 CB ALA A 11 7.892 -2.286 19.677 1.00 60.49 C ATOM 0 H ALA A 11 9.801 -3.186 20.944 1.00 30.62 H new ATOM 0 HA ALA A 11 9.641 -1.382 18.796 1.00 35.24 H new ATOM 0 HB1 ALA A 11 7.188 -1.700 19.085 1.00 60.49 H new ATOM 0 HB2 ALA A 11 8.061 -3.247 19.192 1.00 60.49 H new ATOM 0 HB3 ALA A 11 7.480 -2.450 20.673 1.00 60.49 H new ATOM 128 N ASP A 12 8.829 -0.146 21.750 1.00 18.98 N ATOM 129 CA ASP A 12 8.590 1.102 22.470 1.00 31.05 C ATOM 130 C ASP A 12 9.896 1.863 22.693 1.00 22.98 C ATOM 131 O ASP A 12 9.914 3.094 22.700 1.00 37.14 O ATOM 132 CB ASP A 12 7.937 0.805 23.821 1.00 48.35 C ATOM 133 CG ASP A 12 6.515 0.295 23.613 1.00104.83 C ATOM 134 OD1 ASP A 12 5.955 -0.242 24.554 1.00258.73 O ATOM 135 OD2 ASP A 12 6.008 0.450 22.514 1.00213.46 O1- ATOM 0 H ASP A 12 8.874 -0.975 22.342 1.00 18.98 H new ATOM 0 HA ASP A 12 7.925 1.721 21.867 1.00 31.05 H new ATOM 0 HB2 ASP A 12 8.523 0.062 24.362 1.00 48.35 H new ATOM 0 HB3 ASP A 12 7.923 1.707 24.433 1.00 48.35 H new ATOM 140 N GLU A 13 10.982 1.121 22.882 1.00 17.60 N ATOM 141 CA GLU A 13 12.287 1.733 23.117 1.00 12.01 C ATOM 142 C GLU A 13 12.863 2.322 21.831 1.00 10.07 C ATOM 143 O GLU A 13 12.481 1.929 20.728 1.00 12.81 O ATOM 144 CB GLU A 13 13.252 0.694 23.683 1.00 11.74 C ATOM 145 CG GLU A 13 12.753 0.227 25.053 1.00 13.49 C ATOM 146 CD GLU A 13 12.899 1.351 26.072 1.00142.36 C ATOM 147 OE1 GLU A 13 13.599 2.304 25.775 1.00339.06 O ATOM 148 OE2 GLU A 13 12.308 1.243 27.133 1.00335.28 O1- ATOM 0 H GLU A 13 10.986 0.101 22.877 1.00 17.60 H new ATOM 0 HA GLU A 13 12.156 2.543 23.834 1.00 12.01 H new ATOM 0 HB2 GLU A 13 13.329 -0.155 23.003 1.00 11.74 H new ATOM 0 HB3 GLU A 13 14.251 1.121 23.774 1.00 11.74 H new ATOM 0 HG2 GLU A 13 11.709 -0.079 24.984 1.00 13.49 H new ATOM 0 HG3 GLU A 13 13.320 -0.645 25.378 1.00 13.49 H new ATOM 155 N CYS A 14 13.788 3.274 21.986 1.00 9.12 N ATOM 156 CA CYS A 14 14.429 3.931 20.842 1.00 10.69 C ATOM 157 C CYS A 14 15.874 3.467 20.697 1.00 9.56 C ATOM 158 O CYS A 14 16.503 3.057 21.670 1.00 13.62 O ATOM 159 CB CYS A 14 14.403 5.448 21.035 1.00 13.96 C ATOM 160 SG CYS A 14 15.364 6.239 19.719 1.00 42.96 S ATOM 0 H CYS A 14 14.110 3.608 22.894 1.00 9.12 H new ATOM 0 HA CYS A 14 13.879 3.664 19.939 1.00 10.69 H new ATOM 0 HB2 CYS A 14 13.375 5.810 21.018 1.00 13.96 H new ATOM 0 HB3 CYS A 14 14.816 5.709 22.009 1.00 13.96 H new ATOM 165 N CYS A 15 16.397 3.540 19.473 1.00 9.60 N ATOM 166 CA CYS A 15 17.777 3.134 19.197 1.00 9.28 C ATOM 167 C CYS A 15 18.387 4.070 18.164 1.00 9.92 C ATOM 168 O CYS A 15 17.807 4.290 17.101 1.00 13.31 O ATOM 169 CB CYS A 15 17.805 1.700 18.658 1.00 12.90 C ATOM 170 SG CYS A 15 19.521 1.161 18.440 1.00 39.11 S ATOM 0 H CYS A 15 15.887 3.876 18.656 1.00 9.60 H new ATOM 0 HA CYS A 15 18.351 3.182 20.122 1.00 9.28 H new ATOM 0 HB2 CYS A 15 17.289 1.032 19.348 1.00 12.90 H new ATOM 0 HB3 CYS A 15 17.274 1.648 17.707 1.00 12.90 H new ATOM 0 HG CYS A 15 20.008 0.788 19.586 1.00 39.11 H new ATOM 175 N VAL A 16 19.557 4.622 18.472 1.00 9.56 N ATOM 176 CA VAL A 16 20.219 5.531 17.544 1.00 11.99 C ATOM 177 C VAL A 16 21.726 5.460 17.736 1.00 7.73 C ATOM 178 O VAL A 16 22.225 5.581 18.855 1.00 8.83 O ATOM 179 CB VAL A 16 19.721 6.958 17.775 1.00 18.37 C ATOM 180 CG1 VAL A 16 20.155 7.441 19.160 1.00 39.61 C ATOM 181 CG2 VAL A 16 20.300 7.879 16.703 1.00115.21 C ATOM 0 H VAL A 16 20.060 4.459 19.344 1.00 9.56 H new ATOM 0 HA VAL A 16 19.983 5.237 16.521 1.00 11.99 H new ATOM 0 HB VAL A 16 18.633 6.974 17.717 1.00 18.37 H new ATOM 0 HG11 VAL A 16 19.797 8.458 19.319 1.00 39.61 H new ATOM 0 HG12 VAL A 16 19.734 6.785 19.922 1.00 39.61 H new ATOM 0 HG13 VAL A 16 21.243 7.424 19.227 1.00 39.61 H new ATOM 0 HG21 VAL A 16 19.945 8.896 16.867 1.00115.21 H new ATOM 0 HG22 VAL A 16 21.389 7.861 16.757 1.00115.21 H new ATOM 0 HG23 VAL A 16 19.980 7.538 15.719 1.00115.21 H new ATOM 191 N ASP A 17 22.448 5.247 16.637 1.00 14.34 N ATOM 192 CA ASP A 17 23.907 5.142 16.692 1.00 11.90 C ATOM 193 C ASP A 17 24.575 6.370 16.090 1.00 13.15 C ATOM 194 O ASP A 17 24.428 6.656 14.902 1.00 25.96 O ATOM 195 CB ASP A 17 24.362 3.892 15.941 1.00 20.80 C ATOM 196 CG ASP A 17 23.758 2.651 16.593 1.00 28.72 C ATOM 197 OD1 ASP A 17 23.229 1.823 15.872 1.00135.42 O ATOM 198 OD2 ASP A 17 23.835 2.549 17.806 1.00114.17 O1- ATOM 0 H ASP A 17 22.051 5.144 15.703 1.00 14.34 H new ATOM 0 HA ASP A 17 24.201 5.074 17.739 1.00 11.90 H new ATOM 0 HB2 ASP A 17 24.055 3.952 14.897 1.00 20.80 H new ATOM 0 HB3 ASP A 17 25.450 3.826 15.950 1.00 20.80 H new ATOM 203 N THR A 18 25.333 7.077 16.926 1.00 11.55 N ATOM 204 CA THR A 18 26.060 8.267 16.491 1.00 17.10 C ATOM 205 C THR A 18 27.530 7.923 16.306 1.00 10.63 C ATOM 206 O THR A 18 27.988 6.876 16.761 1.00 6.49 O ATOM 207 CB THR A 18 25.925 9.381 17.533 1.00 28.52 C ATOM 208 OG1 THR A 18 26.197 8.858 18.823 1.00 26.49 O ATOM 209 CG2 THR A 18 24.511 9.955 17.496 1.00 45.38 C ATOM 0 H THR A 18 25.460 6.845 17.911 1.00 11.55 H new ATOM 0 HA THR A 18 25.640 8.613 15.546 1.00 17.10 H new ATOM 0 HB THR A 18 26.637 10.175 17.307 1.00 28.52 H new ATOM 0 HG1 THR A 18 26.598 7.968 18.737 1.00 26.49 H new ATOM 0 HG21 THR A 18 24.420 10.747 18.239 1.00 45.38 H new ATOM 0 HG22 THR A 18 24.309 10.362 16.505 1.00 45.38 H new ATOM 0 HG23 THR A 18 23.792 9.166 17.717 1.00 45.38 H new ATOM 217 N VAL A 19 28.264 8.814 15.653 1.00 16.32 N ATOM 218 CA VAL A 19 29.672 8.610 15.422 1.00 13.34 C ATOM 219 C VAL A 19 30.236 9.792 14.667 1.00 25.88 C ATOM 220 O VAL A 19 29.846 10.089 13.538 1.00 42.11 O ATOM 221 CB VAL A 19 29.941 7.326 14.637 1.00 15.48 C ATOM 222 CG1 VAL A 19 29.094 7.297 13.360 1.00 29.06 C ATOM 223 CG2 VAL A 19 31.431 7.276 14.270 1.00 20.67 C ATOM 0 H VAL A 19 27.897 9.687 15.275 1.00 16.32 H new ATOM 0 HA VAL A 19 30.159 8.515 16.393 1.00 13.34 H new ATOM 0 HB VAL A 19 29.676 6.463 15.248 1.00 15.48 H new ATOM 0 HG11 VAL A 19 29.295 6.377 12.811 1.00 29.06 H new ATOM 0 HG12 VAL A 19 28.037 7.338 13.623 1.00 29.06 H new ATOM 0 HG13 VAL A 19 29.346 8.155 12.737 1.00 29.06 H new ATOM 0 HG21 VAL A 19 31.637 6.364 13.709 1.00 20.67 H new ATOM 0 HG22 VAL A 19 31.685 8.143 13.660 1.00 20.67 H new ATOM 0 HG23 VAL A 19 32.030 7.285 15.180 1.00 20.67 H new ATOM 233 N PHE A 20 31.150 10.459 15.322 1.00 24.58 N ATOM 234 CA PHE A 20 31.806 11.629 14.769 1.00 40.34 C ATOM 235 C PHE A 20 33.134 11.251 14.127 1.00 40.37 C ATOM 236 O PHE A 20 33.328 11.452 12.928 1.00 66.02 O ATOM 237 CB PHE A 20 32.027 12.669 15.884 1.00 48.79 C ATOM 238 CG PHE A 20 32.191 11.996 17.240 1.00 35.75 C ATOM 239 CD1 PHE A 20 31.115 11.308 17.837 1.00 30.20 C ATOM 240 CD2 PHE A 20 33.416 12.081 17.915 1.00 40.95 C ATOM 241 CE1 PHE A 20 31.277 10.709 19.090 1.00 30.41 C ATOM 242 CE2 PHE A 20 33.573 11.478 19.168 1.00 45.84 C ATOM 243 CZ PHE A 20 32.505 10.794 19.755 1.00 40.81 C ATOM 0 H PHE A 20 31.466 10.210 16.259 1.00 24.58 H new ATOM 0 HA PHE A 20 31.169 12.058 13.996 1.00 40.34 H new ATOM 0 HB2 PHE A 20 32.913 13.263 15.660 1.00 48.79 H new ATOM 0 HB3 PHE A 20 31.182 13.357 15.916 1.00 48.79 H new ATOM 0 HD1 PHE A 20 30.165 11.244 17.326 1.00 30.20 H new ATOM 0 HD2 PHE A 20 34.242 12.614 17.467 1.00 40.95 H new ATOM 0 HE1 PHE A 20 30.453 10.180 19.545 1.00 30.41 H new ATOM 0 HE2 PHE A 20 34.521 11.541 19.682 1.00 45.84 H new ATOM 0 HZ PHE A 20 32.628 10.331 20.723 1.00 40.81 H new ATOM 253 N GLU A 21 34.056 10.732 14.932 1.00 41.31 N ATOM 254 CA GLU A 21 35.368 10.366 14.450 1.00 56.16 C ATOM 255 C GLU A 21 35.592 8.862 14.544 1.00 58.61 C ATOM 256 O GLU A 21 34.670 8.099 14.838 1.00201.19 O ATOM 257 CB GLU A 21 36.371 11.102 15.308 1.00 57.37 C ATOM 258 CG GLU A 21 36.298 10.579 16.739 1.00193.56 C ATOM 259 CD GLU A 21 37.080 11.500 17.670 1.00304.62 C ATOM 260 OE1 GLU A 21 37.019 11.289 18.869 1.00451.81 O ATOM 261 OE2 GLU A 21 37.728 12.404 17.168 1.00442.88 O1- ATOM 0 H GLU A 21 33.910 10.558 15.926 1.00 41.31 H new ATOM 0 HA GLU A 21 35.474 10.635 13.399 1.00 56.16 H new ATOM 0 HB2 GLU A 21 37.376 10.964 14.910 1.00 57.37 H new ATOM 0 HB3 GLU A 21 36.165 12.172 15.290 1.00 57.37 H new ATOM 0 HG2 GLU A 21 35.258 10.520 17.061 1.00193.56 H new ATOM 0 HG3 GLU A 21 36.705 9.569 16.787 1.00193.56 H new ATOM 268 N GLY A 22 36.825 8.444 14.277 1.00 86.70 N ATOM 269 CA GLY A 22 37.181 7.023 14.314 1.00104.66 C ATOM 270 C GLY A 22 37.774 6.620 15.663 1.00 71.50 C ATOM 271 O GLY A 22 37.923 5.433 15.953 1.00 89.87 O ATOM 0 H GLY A 22 37.596 9.065 14.033 1.00 86.70 H new ATOM 0 HA2 GLY A 22 36.295 6.421 14.113 1.00104.66 H new ATOM 0 HA3 GLY A 22 37.899 6.808 13.523 1.00104.66 H new ATOM 275 N ASP A 23 38.122 7.609 16.479 1.00 44.68 N ATOM 276 CA ASP A 23 38.711 7.334 17.787 1.00 43.33 C ATOM 277 C ASP A 23 37.750 6.544 18.669 1.00 37.55 C ATOM 278 O ASP A 23 38.162 5.633 19.388 1.00 61.37 O ATOM 279 CB ASP A 23 39.072 8.645 18.486 1.00 40.74 C ATOM 280 CG ASP A 23 40.258 9.301 17.786 1.00141.86 C ATOM 281 OD1 ASP A 23 40.507 10.465 18.053 1.00328.18 O ATOM 282 OD2 ASP A 23 40.898 8.631 16.994 1.00304.58 O1- ATOM 0 H ASP A 23 38.009 8.599 16.262 1.00 44.68 H new ATOM 0 HA ASP A 23 39.610 6.739 17.629 1.00 43.33 H new ATOM 0 HB2 ASP A 23 38.216 9.319 18.477 1.00 40.74 H new ATOM 0 HB3 ASP A 23 39.316 8.454 19.531 1.00 40.74 H new ATOM 287 N MET A 24 36.474 6.903 18.619 1.00 23.24 N ATOM 288 CA MET A 24 35.466 6.225 19.431 1.00 32.50 C ATOM 289 C MET A 24 34.075 6.392 18.824 1.00 25.13 C ATOM 290 O MET A 24 33.805 7.370 18.125 1.00 54.40 O ATOM 291 CB MET A 24 35.477 6.791 20.853 1.00 47.36 C ATOM 292 CG MET A 24 34.443 6.054 21.707 1.00151.73 C ATOM 293 SD MET A 24 34.603 6.576 23.434 1.00209.23 S ATOM 294 CE MET A 24 33.987 8.268 23.234 1.00243.29 C ATOM 0 H MET A 24 36.112 7.653 18.031 1.00 23.24 H new ATOM 0 HA MET A 24 35.707 5.162 19.458 1.00 32.50 H new ATOM 0 HB2 MET A 24 36.469 6.682 21.291 1.00 47.36 H new ATOM 0 HB3 MET A 24 35.253 7.858 20.832 1.00 47.36 H new ATOM 0 HG2 MET A 24 33.438 6.266 21.343 1.00151.73 H new ATOM 0 HG3 MET A 24 34.590 4.977 21.626 1.00151.73 H new ATOM 0 HE1 MET A 24 33.650 8.649 24.198 1.00243.29 H new ATOM 0 HE2 MET A 24 34.786 8.903 22.852 1.00243.29 H new ATOM 0 HE3 MET A 24 33.154 8.271 22.531 1.00243.29 H new ATOM 304 N VAL A 25 33.195 5.427 19.098 1.00 22.44 N ATOM 305 CA VAL A 25 31.823 5.458 18.583 1.00 15.37 C ATOM 306 C VAL A 25 30.821 5.579 19.727 1.00 17.47 C ATOM 307 O VAL A 25 30.993 4.983 20.790 1.00 29.52 O ATOM 308 CB VAL A 25 31.530 4.190 17.777 1.00 23.36 C ATOM 309 CG1 VAL A 25 30.045 4.165 17.371 1.00 58.39 C ATOM 310 CG2 VAL A 25 32.410 4.179 16.523 1.00 55.25 C ATOM 0 H VAL A 25 33.408 4.613 19.674 1.00 22.44 H new ATOM 0 HA VAL A 25 31.724 6.328 17.934 1.00 15.37 H new ATOM 0 HB VAL A 25 31.747 3.311 18.384 1.00 23.36 H new ATOM 0 HG11 VAL A 25 29.840 3.261 16.797 1.00 58.39 H new ATOM 0 HG12 VAL A 25 29.423 4.176 18.266 1.00 58.39 H new ATOM 0 HG13 VAL A 25 29.820 5.040 16.762 1.00 58.39 H new ATOM 0 HG21 VAL A 25 32.207 3.278 15.944 1.00 55.25 H new ATOM 0 HG22 VAL A 25 32.190 5.058 15.917 1.00 55.25 H new ATOM 0 HG23 VAL A 25 33.460 4.193 16.815 1.00 55.25 H new ATOM 320 N THR A 26 29.778 6.372 19.494 1.00 13.60 N ATOM 321 CA THR A 26 28.735 6.607 20.494 1.00 21.19 C ATOM 322 C THR A 26 27.410 5.965 20.079 1.00 16.55 C ATOM 323 O THR A 26 26.958 6.126 18.946 1.00 11.43 O ATOM 324 CB THR A 26 28.545 8.114 20.651 1.00 27.07 C ATOM 325 OG1 THR A 26 29.730 8.681 21.191 1.00 34.75 O ATOM 326 CG2 THR A 26 27.365 8.402 21.581 1.00 44.39 C ATOM 0 H THR A 26 29.631 6.867 18.614 1.00 13.60 H new ATOM 0 HA THR A 26 29.043 6.156 21.437 1.00 21.19 H new ATOM 0 HB THR A 26 28.339 8.554 19.675 1.00 27.07 H new ATOM 0 HG1 THR A 26 29.613 9.649 21.292 1.00 34.75 H new ATOM 0 HG21 THR A 26 27.239 9.480 21.686 1.00 44.39 H new ATOM 0 HG22 THR A 26 26.457 7.969 21.161 1.00 44.39 H new ATOM 0 HG23 THR A 26 27.557 7.962 22.560 1.00 44.39 H new ATOM 334 N ARG A 27 26.789 5.242 21.016 1.00 22.38 N ATOM 335 CA ARG A 27 25.504 4.580 20.762 1.00 20.21 C ATOM 336 C ARG A 27 24.543 4.832 21.922 1.00 16.96 C ATOM 337 O ARG A 27 24.973 4.964 23.068 1.00 20.06 O ATOM 338 CB ARG A 27 25.717 3.074 20.594 1.00 22.14 C ATOM 339 CG ARG A 27 26.631 2.814 19.394 1.00124.30 C ATOM 340 CD ARG A 27 27.013 1.333 19.355 1.00109.38 C ATOM 341 NE ARG A 27 27.805 0.985 20.527 1.00227.73 N ATOM 342 CZ ARG A 27 28.179 -0.270 20.755 1.00426.12 C ATOM 343 NH1 ARG A 27 28.885 -0.559 21.813 1.00767.09 N1+ ATOM 344 NH2 ARG A 27 27.839 -1.213 19.919 1.00581.78 N ATOM 0 H ARG A 27 27.155 5.100 21.958 1.00 22.38 H new ATOM 0 HA ARG A 27 25.075 4.989 19.847 1.00 20.21 H new ATOM 0 HB2 ARG A 27 26.160 2.656 21.498 1.00 22.14 H new ATOM 0 HB3 ARG A 27 24.759 2.575 20.449 1.00 22.14 H new ATOM 0 HG2 ARG A 27 26.125 3.094 18.470 1.00124.30 H new ATOM 0 HG3 ARG A 27 27.527 3.430 19.466 1.00124.30 H new ATOM 0 HD2 ARG A 27 26.113 0.719 19.320 1.00109.38 H new ATOM 0 HD3 ARG A 27 27.579 1.120 18.448 1.00109.38 H new ATOM 0 HE ARG A 27 28.077 1.717 21.184 1.00227.73 H new ATOM 0 HH11 ARG A 27 29.150 0.178 22.466 1.00767.09 H new ATOM 0 HH12 ARG A 27 29.172 -1.522 21.987 1.00767.09 H new ATOM 0 HH21 ARG A 27 27.287 -0.987 19.092 1.00581.78 H new ATOM 0 HH22 ARG A 27 28.125 -2.176 20.093 1.00581.78 H new ATOM 358 N SER A 28 23.238 4.900 21.628 1.00 14.60 N ATOM 359 CA SER A 28 22.239 5.140 22.673 1.00 14.92 C ATOM 360 C SER A 28 21.016 4.255 22.465 1.00 12.12 C ATOM 361 O SER A 28 20.648 3.940 21.333 1.00 13.41 O ATOM 362 CB SER A 28 21.817 6.610 22.661 1.00 23.26 C ATOM 363 OG SER A 28 22.945 7.425 22.954 1.00146.32 O ATOM 0 H SER A 28 22.855 4.794 20.689 1.00 14.60 H new ATOM 0 HA SER A 28 22.685 4.896 23.637 1.00 14.92 H new ATOM 0 HB2 SER A 28 21.406 6.874 21.687 1.00 23.26 H new ATOM 0 HB3 SER A 28 21.030 6.780 23.396 1.00 23.26 H new ATOM 0 HG SER A 28 22.678 8.368 22.945 1.00146.32 H new ATOM 369 N CYS A 29 20.387 3.862 23.568 1.00 10.48 N ATOM 370 CA CYS A 29 19.200 3.019 23.505 1.00 9.97 C ATOM 371 C CYS A 29 18.592 2.872 24.898 1.00 11.60 C ATOM 372 O CYS A 29 19.215 2.311 25.799 1.00 15.64 O ATOM 373 CB CYS A 29 19.563 1.637 22.934 1.00 9.52 C ATOM 374 SG CYS A 29 18.154 0.958 22.043 1.00 10.40 S ATOM 0 H CYS A 29 20.679 4.113 24.513 1.00 10.48 H new ATOM 0 HA CYS A 29 18.467 3.487 22.848 1.00 9.97 H new ATOM 0 HB2 CYS A 29 20.420 1.723 22.266 1.00 9.52 H new ATOM 0 HB3 CYS A 29 19.853 0.964 23.741 1.00 9.52 H new ATOM 379 N GLU A 30 17.376 3.381 25.071 1.00 13.52 N ATOM 380 CA GLU A 30 16.705 3.300 26.365 1.00 17.41 C ATOM 381 C GLU A 30 16.074 1.925 26.558 1.00 10.81 C ATOM 382 O GLU A 30 15.721 1.252 25.592 1.00 23.22 O ATOM 383 CB GLU A 30 15.627 4.380 26.462 1.00 37.83 C ATOM 384 CG GLU A 30 16.278 5.760 26.339 1.00108.13 C ATOM 385 CD GLU A 30 17.167 6.027 27.548 1.00240.52 C ATOM 386 OE1 GLU A 30 18.033 6.881 27.446 1.00422.56 O ATOM 387 OE2 GLU A 30 16.968 5.377 28.561 1.00410.81 O1- ATOM 0 H GLU A 30 16.840 3.849 24.341 1.00 13.52 H new ATOM 0 HA GLU A 30 17.446 3.457 27.148 1.00 17.41 H new ATOM 0 HB2 GLU A 30 14.887 4.243 25.673 1.00 37.83 H new ATOM 0 HB3 GLU A 30 15.099 4.298 27.412 1.00 37.83 H new ATOM 0 HG2 GLU A 30 16.869 5.812 25.424 1.00108.13 H new ATOM 0 HG3 GLU A 30 15.509 6.529 26.266 1.00108.13 H new ATOM 394 N LYS A 31 15.937 1.513 27.819 1.00 11.96 N ATOM 395 CA LYS A 31 15.345 0.214 28.147 1.00 11.40 C ATOM 396 C LYS A 31 14.060 0.407 28.940 1.00 10.99 C ATOM 397 O LYS A 31 13.957 1.318 29.762 1.00 12.86 O ATOM 398 CB LYS A 31 16.332 -0.611 28.975 1.00 21.40 C ATOM 399 CG LYS A 31 17.585 -0.894 28.144 1.00 57.81 C ATOM 400 CD LYS A 31 18.568 -1.726 28.969 1.00115.52 C ATOM 401 CE LYS A 31 19.839 -1.973 28.154 1.00250.23 C ATOM 402 NZ LYS A 31 19.503 -2.764 26.936 1.00462.10 N1+ ATOM 0 H LYS A 31 16.228 2.059 28.630 1.00 11.96 H new ATOM 0 HA LYS A 31 15.118 -0.311 27.219 1.00 11.40 H new ATOM 0 HB2 LYS A 31 16.600 -0.072 29.884 1.00 21.40 H new ATOM 0 HB3 LYS A 31 15.869 -1.548 29.285 1.00 21.40 H new ATOM 0 HG2 LYS A 31 17.317 -1.428 27.232 1.00 57.81 H new ATOM 0 HG3 LYS A 31 18.051 0.043 27.839 1.00 57.81 H new ATOM 0 HD2 LYS A 31 18.813 -1.206 29.895 1.00115.52 H new ATOM 0 HD3 LYS A 31 18.112 -2.676 29.248 1.00115.52 H new ATOM 0 HE2 LYS A 31 20.292 -1.023 27.870 1.00250.23 H new ATOM 0 HE3 LYS A 31 20.572 -2.508 28.757 1.00250.23 H new ATOM 0 HZ1 LYS A 31 20.364 -3.217 26.568 1.00462.10 H new ATOM 0 HZ2 LYS A 31 18.804 -3.495 27.178 1.00462.10 H new ATOM 0 HZ3 LYS A 31 19.107 -2.133 26.211 1.00462.10 H new ATOM 416 N THR A 32 13.079 -0.451 28.685 1.00 15.51 N ATOM 417 CA THR A 32 11.803 -0.360 29.381 1.00 22.44 C ATOM 418 C THR A 32 11.944 -0.845 30.819 1.00 26.60 C ATOM 419 O THR A 32 12.396 -1.963 31.068 1.00 57.43 O ATOM 420 CB THR A 32 10.751 -1.200 28.649 1.00 56.28 C ATOM 421 OG1 THR A 32 10.631 -0.740 27.311 1.00111.17 O ATOM 422 CG2 THR A 32 9.399 -1.068 29.354 1.00102.70 C ATOM 0 H THR A 32 13.142 -1.211 28.007 1.00 15.51 H new ATOM 0 HA THR A 32 11.486 0.683 29.395 1.00 22.44 H new ATOM 0 HB THR A 32 11.058 -2.246 28.653 1.00 56.28 H new ATOM 0 HG1 THR A 32 11.017 0.158 27.238 1.00111.17 H new ATOM 0 HG21 THR A 32 8.655 -1.667 28.829 1.00102.70 H new ATOM 0 HG22 THR A 32 9.489 -1.420 30.382 1.00102.70 H new ATOM 0 HG23 THR A 32 9.089 -0.023 29.354 1.00102.70 H new ATOM 430 N THR A 33 11.553 0.006 31.761 1.00 22.47 N ATOM 431 CA THR A 33 11.634 -0.334 33.178 1.00 41.60 C ATOM 432 C THR A 33 10.602 0.428 33.964 1.00 38.03 C ATOM 433 O THR A 33 10.859 1.521 34.469 1.00 52.73 O ATOM 434 CB THR A 33 13.031 -0.032 33.725 1.00 63.25 C ATOM 435 OG1 THR A 33 13.386 1.304 33.396 1.00 96.20 O ATOM 436 CG2 THR A 33 14.048 -0.997 33.111 1.00121.65 C ATOM 0 H THR A 33 11.177 0.935 31.570 1.00 22.47 H new ATOM 0 HA THR A 33 11.439 -1.401 33.282 1.00 41.60 H new ATOM 0 HB THR A 33 13.029 -0.155 34.808 1.00 63.25 H new ATOM 0 HG1 THR A 33 12.633 1.900 33.591 1.00 96.20 H new ATOM 0 HG21 THR A 33 15.041 -0.778 33.504 1.00121.65 H new ATOM 0 HG22 THR A 33 13.776 -2.022 33.364 1.00121.65 H new ATOM 0 HG23 THR A 33 14.053 -0.880 32.027 1.00121.65 H new ATOM 444 N GLY A 34 9.432 -0.175 34.077 1.00 40.93 N ATOM 445 CA GLY A 34 8.363 0.437 34.822 1.00 45.59 C ATOM 446 C GLY A 34 7.786 1.630 34.070 1.00 40.97 C ATOM 447 O GLY A 34 6.571 1.826 34.034 1.00 82.17 O ATOM 0 H GLY A 34 9.206 -1.080 33.664 1.00 40.93 H new ATOM 0 HA2 GLY A 34 7.577 -0.296 35.006 1.00 45.59 H new ATOM 0 HA3 GLY A 34 8.732 0.760 35.795 1.00 45.59 H new ATOM 451 N ASN A 35 8.670 2.425 33.464 1.00 32.51 N ATOM 452 CA ASN A 35 8.252 3.603 32.701 1.00 33.20 C ATOM 453 C ASN A 35 8.983 3.655 31.363 1.00 23.17 C ATOM 454 O ASN A 35 10.172 3.348 31.281 1.00 27.01 O ATOM 455 CB ASN A 35 8.555 4.876 33.494 1.00 54.51 C ATOM 456 CG ASN A 35 7.796 4.860 34.817 1.00 80.73 C ATOM 457 OD1 ASN A 35 6.621 4.496 34.855 1.00117.80 O ATOM 458 ND2 ASN A 35 8.402 5.234 35.910 1.00220.46 N ATOM 0 H ASN A 35 9.679 2.275 33.487 1.00 32.51 H new ATOM 0 HA ASN A 35 7.179 3.534 32.520 1.00 33.20 H new ATOM 0 HB2 ASN A 35 9.626 4.952 33.681 1.00 54.51 H new ATOM 0 HB3 ASN A 35 8.270 5.753 32.913 1.00 54.51 H new ATOM 0 HD21 ASN A 35 7.902 5.225 36.799 1.00220.46 H new ATOM 0 HD22 ASN A 35 9.376 5.535 35.876 1.00220.46 H new ATOM 465 N PHE A 36 8.260 4.040 30.314 1.00 35.72 N ATOM 466 CA PHE A 36 8.835 4.128 28.981 1.00 33.41 C ATOM 467 C PHE A 36 9.455 5.503 28.753 1.00 28.51 C ATOM 468 O PHE A 36 8.941 6.512 29.237 1.00 45.23 O ATOM 469 CB PHE A 36 7.733 3.894 27.952 1.00 67.53 C ATOM 470 CG PHE A 36 7.203 2.487 28.089 1.00 86.71 C ATOM 471 CD1 PHE A 36 6.144 2.225 28.967 1.00106.51 C ATOM 472 CD2 PHE A 36 7.763 1.448 27.338 1.00 99.48 C ATOM 473 CE1 PHE A 36 5.644 0.924 29.092 1.00134.48 C ATOM 474 CE2 PHE A 36 7.265 0.146 27.464 1.00134.27 C ATOM 475 CZ PHE A 36 6.205 -0.116 28.341 1.00149.48 C ATOM 0 H PHE A 36 7.274 4.296 30.365 1.00 35.72 H new ATOM 0 HA PHE A 36 9.615 3.374 28.879 1.00 33.41 H new ATOM 0 HB2 PHE A 36 6.927 4.613 28.098 1.00 67.53 H new ATOM 0 HB3 PHE A 36 8.122 4.051 26.946 1.00 67.53 H new ATOM 0 HD1 PHE A 36 5.713 3.027 29.548 1.00106.51 H new ATOM 0 HD2 PHE A 36 8.580 1.651 26.661 1.00 99.48 H new ATOM 0 HE1 PHE A 36 4.826 0.722 29.767 1.00134.48 H new ATOM 0 HE2 PHE A 36 7.698 -0.656 26.885 1.00134.27 H new ATOM 0 HZ PHE A 36 5.820 -1.120 28.438 1.00149.48 H new ATOM 485 N THR A 37 10.561 5.541 28.007 1.00 20.06 N ATOM 486 CA THR A 37 11.244 6.787 27.709 1.00 27.18 C ATOM 487 C THR A 37 11.598 6.829 26.231 1.00 41.87 C ATOM 488 O THR A 37 10.987 6.146 25.409 1.00169.86 O ATOM 489 CB THR A 37 12.519 6.898 28.547 1.00 26.52 C ATOM 490 OG1 THR A 37 13.448 5.907 28.127 1.00 81.95 O ATOM 491 CG2 THR A 37 12.181 6.690 30.024 1.00 75.69 C ATOM 0 H THR A 37 10.999 4.715 27.600 1.00 20.06 H new ATOM 0 HA THR A 37 10.587 7.623 27.950 1.00 27.18 H new ATOM 0 HB THR A 37 12.957 7.887 28.413 1.00 26.52 H new ATOM 0 HG1 THR A 37 14.266 5.978 28.662 1.00 81.95 H new ATOM 0 HG21 THR A 37 13.090 6.769 30.620 1.00 75.69 H new ATOM 0 HG22 THR A 37 11.469 7.451 30.345 1.00 75.69 H new ATOM 0 HG23 THR A 37 11.742 5.702 30.161 1.00 75.69 H new ATOM 499 N GLU A 38 12.587 7.640 25.908 1.00 26.53 N ATOM 500 CA GLU A 38 13.043 7.793 24.526 1.00 30.29 C ATOM 501 C GLU A 38 14.532 8.123 24.484 1.00 25.39 C ATOM 502 O GLU A 38 15.083 8.673 25.439 1.00 51.60 O ATOM 503 CB GLU A 38 12.266 8.914 23.826 1.00 54.82 C ATOM 504 CG GLU A 38 10.799 8.510 23.651 1.00165.84 C ATOM 505 CD GLU A 38 10.056 9.583 22.862 1.00292.92 C ATOM 506 OE1 GLU A 38 10.667 10.593 22.554 1.00414.19 O ATOM 507 OE2 GLU A 38 8.887 9.380 22.581 1.00537.65 O1- ATOM 0 H GLU A 38 13.097 8.209 26.583 1.00 26.53 H new ATOM 0 HA GLU A 38 12.867 6.849 24.010 1.00 30.29 H new ATOM 0 HB2 GLU A 38 12.331 9.832 24.411 1.00 54.82 H new ATOM 0 HB3 GLU A 38 12.712 9.123 22.854 1.00 54.82 H new ATOM 0 HG2 GLU A 38 10.735 7.554 23.131 1.00165.84 H new ATOM 0 HG3 GLU A 38 10.331 8.374 24.626 1.00165.84 H new ATOM 514 N CYS A 39 15.174 7.797 23.367 1.00 15.84 N ATOM 515 CA CYS A 39 16.594 8.077 23.203 1.00 14.30 C ATOM 516 C CYS A 39 16.821 9.593 23.172 1.00 22.31 C ATOM 517 O CYS A 39 15.942 10.337 22.735 1.00 32.92 O ATOM 518 CB CYS A 39 17.089 7.450 21.896 1.00 18.08 C ATOM 519 SG CYS A 39 16.012 7.971 20.536 1.00 17.41 S ATOM 0 H CYS A 39 14.736 7.341 22.567 1.00 15.84 H new ATOM 0 HA CYS A 39 17.148 7.651 24.040 1.00 14.30 H new ATOM 0 HB2 CYS A 39 18.117 7.756 21.699 1.00 18.08 H new ATOM 0 HB3 CYS A 39 17.090 6.363 21.978 1.00 18.08 H new ATOM 524 N PRO A 40 17.957 10.072 23.623 1.00 27.27 N ATOM 525 CA PRO A 40 18.249 11.534 23.633 1.00 47.66 C ATOM 526 C PRO A 40 18.522 12.071 22.230 1.00 71.54 C ATOM 527 O PRO A 40 19.312 11.503 21.475 1.00 87.70 O ATOM 528 CB PRO A 40 19.488 11.647 24.531 1.00 53.85 C ATOM 529 CG PRO A 40 20.185 10.335 24.376 1.00 46.04 C ATOM 530 CD PRO A 40 19.082 9.291 24.166 1.00 25.70 C ATOM 0 HA PRO A 40 17.408 12.125 23.995 1.00 47.66 H new ATOM 0 HB2 PRO A 40 20.127 12.474 24.223 1.00 53.85 H new ATOM 0 HB3 PRO A 40 19.210 11.828 25.569 1.00 53.85 H new ATOM 0 HG2 PRO A 40 20.870 10.355 23.528 1.00 46.04 H new ATOM 0 HG3 PRO A 40 20.779 10.102 25.260 1.00 46.04 H new ATOM 0 HD2 PRO A 40 19.397 8.510 23.474 1.00 25.70 H new ATOM 0 HD3 PRO A 40 18.813 8.799 25.101 1.00 25.70 H new ATOM 538 N GLY A 41 17.861 13.169 21.897 1.00105.24 N ATOM 539 CA GLY A 41 18.029 13.791 20.589 1.00147.55 C ATOM 540 C GLY A 41 19.457 14.282 20.396 1.00161.74 C ATOM 541 O GLY A 41 20.029 14.157 19.313 1.00244.37 O ATOM 0 H GLY A 41 17.204 13.649 22.512 1.00105.24 H new ATOM 0 HA2 GLY A 41 17.779 13.074 19.807 1.00147.55 H new ATOM 0 HA3 GLY A 41 17.337 14.627 20.489 1.00147.55 H new ATOM 545 N LEU A 42 20.028 14.846 21.458 1.00162.48 N ATOM 546 CA LEU A 42 21.396 15.367 21.415 1.00191.48 C ATOM 547 C LEU A 42 22.326 14.481 22.238 1.00166.66 C ATOM 548 O LEU A 42 21.966 14.024 23.323 1.00251.38 O ATOM 549 CB LEU A 42 21.427 16.790 21.980 1.00307.99 C ATOM 550 CG LEU A 42 20.437 17.678 21.217 1.00452.28 C ATOM 551 CD1 LEU A 42 20.436 19.078 21.839 1.00681.24 C ATOM 552 CD2 LEU A 42 20.844 17.773 19.736 1.00527.46 C ATOM 0 H LEU A 42 19.566 14.955 22.361 1.00162.48 H new ATOM 0 HA LEU A 42 21.732 15.375 20.378 1.00191.48 H new ATOM 0 HB2 LEU A 42 21.173 16.775 23.040 1.00307.99 H new ATOM 0 HB3 LEU A 42 22.434 17.200 21.899 1.00307.99 H new ATOM 0 HG LEU A 42 19.440 17.243 21.281 1.00452.28 H new ATOM 0 HD11 LEU A 42 19.734 19.715 21.301 1.00681.24 H new ATOM 0 HD12 LEU A 42 20.137 19.011 22.885 1.00681.24 H new ATOM 0 HD13 LEU A 42 21.437 19.506 21.774 1.00681.24 H new ATOM 0 HD21 LEU A 42 20.134 18.406 19.203 1.00527.46 H new ATOM 0 HD22 LEU A 42 21.842 18.204 19.660 1.00527.46 H new ATOM 0 HD23 LEU A 42 20.844 16.777 19.294 1.00527.46 H new