USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=8 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= -0.012 X(o=-0.012,f=0) USER MOD Single : A 15 CYS SG : rot 82:sc= -0.179 USER MOD Single : A 18 THR OG1 : rot -23:sc= -2.06! USER MOD Single : A 24 MET CE :methyl 134:sc= -0.0614 (180deg=-0.759) USER MOD Single : A 26 THR OG1 : rot -170:sc= -0.0426 USER MOD Single : A 28 SER OG : rot 100:sc= -1.52 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 61:sc= 0.347 USER MOD Single : A 35 ASN : amide:sc= -4.13! C(o=-4.1!,f=-3.3!) USER MOD Single : A 37 THR OG1 : rot 27:sc= -0.025 USER MOD ----------------------------------------------------------------- ATOM 50 N GLU A 5 17.669 -0.171 13.332 1.00 41.67 N ATOM 51 CA GLU A 5 16.305 0.339 13.295 1.00 41.21 C ATOM 52 C GLU A 5 16.026 1.204 14.521 1.00 41.92 C ATOM 53 O GLU A 5 16.747 1.132 15.517 1.00 74.72 O ATOM 54 CB GLU A 5 15.323 -0.830 13.244 1.00 49.24 C ATOM 55 CG GLU A 5 15.543 -1.712 14.465 1.00 55.48 C ATOM 56 CD GLU A 5 14.762 -3.013 14.319 1.00 92.06 C ATOM 57 OE1 GLU A 5 14.844 -3.835 15.217 1.00206.49 O ATOM 58 OE2 GLU A 5 14.092 -3.171 13.310 1.00197.24 O1- ATOM 0 HA GLU A 5 16.181 0.954 12.404 1.00 41.21 H new ATOM 0 HB2 GLU A 5 14.298 -0.461 13.226 1.00 49.24 H new ATOM 0 HB3 GLU A 5 15.470 -1.407 12.331 1.00 49.24 H new ATOM 0 HG2 GLU A 5 16.605 -1.927 14.581 1.00 55.48 H new ATOM 0 HG3 GLU A 5 15.224 -1.186 15.365 1.00 55.48 H new ATOM 65 N ASN A 6 14.987 2.027 14.440 1.00 50.73 N ATOM 66 CA ASN A 6 14.635 2.910 15.549 1.00 71.04 C ATOM 67 C ASN A 6 14.285 2.109 16.800 1.00 65.17 C ATOM 68 O ASN A 6 14.663 2.482 17.911 1.00 94.86 O ATOM 69 CB ASN A 6 13.446 3.788 15.156 1.00 94.83 C ATOM 70 CG ASN A 6 13.872 4.806 14.105 1.00160.94 C ATOM 71 OD1 ASN A 6 13.346 4.807 12.992 1.00219.73 O ATOM 72 ND2 ASN A 6 14.801 5.676 14.392 1.00244.88 N ATOM 0 H ASN A 6 14.377 2.102 13.626 1.00 50.73 H new ATOM 0 HA ASN A 6 15.499 3.537 15.771 1.00 71.04 H new ATOM 0 HB2 ASN A 6 12.639 3.168 14.767 1.00 94.83 H new ATOM 0 HB3 ASN A 6 13.057 4.302 16.035 1.00 94.83 H new ATOM 0 HD21 ASN A 6 15.093 6.359 13.693 1.00244.88 H new ATOM 0 HD22 ASN A 6 15.235 5.673 15.315 1.00244.88 H new ATOM 79 N GLY A 7 13.559 1.008 16.615 1.00 51.80 N ATOM 80 CA GLY A 7 13.157 0.156 17.738 1.00 71.47 C ATOM 81 C GLY A 7 14.029 -1.089 17.816 1.00 41.04 C ATOM 82 O GLY A 7 13.527 -2.206 17.945 1.00 44.54 O ATOM 0 H GLY A 7 13.237 0.684 15.703 1.00 51.80 H new ATOM 0 HA2 GLY A 7 13.233 0.716 18.670 1.00 71.47 H new ATOM 0 HA3 GLY A 7 12.112 -0.134 17.624 1.00 71.47 H new ATOM 86 N ASP A 8 15.335 -0.890 17.731 1.00 27.00 N ATOM 87 CA ASP A 8 16.272 -2.007 17.784 1.00 14.15 C ATOM 88 C ASP A 8 16.156 -2.743 19.114 1.00 9.37 C ATOM 89 O ASP A 8 16.025 -3.966 19.150 1.00 14.61 O ATOM 90 CB ASP A 8 17.703 -1.499 17.612 1.00 15.06 C ATOM 91 CG ASP A 8 18.646 -2.672 17.361 1.00 21.22 C ATOM 92 OD1 ASP A 8 18.177 -3.691 16.882 1.00119.56 O ATOM 93 OD2 ASP A 8 19.821 -2.534 17.655 1.00133.27 O1- ATOM 0 H ASP A 8 15.770 0.026 17.626 1.00 27.00 H new ATOM 0 HA ASP A 8 16.028 -2.695 16.975 1.00 14.15 H new ATOM 0 HB2 ASP A 8 17.751 -0.798 16.779 1.00 15.06 H new ATOM 0 HB3 ASP A 8 18.015 -0.956 18.504 1.00 15.06 H new ATOM 98 N CYS A 9 16.202 -1.987 20.199 1.00 5.93 N ATOM 99 CA CYS A 9 16.095 -2.575 21.528 1.00 7.54 C ATOM 100 C CYS A 9 14.723 -3.205 21.715 1.00 14.60 C ATOM 101 O CYS A 9 14.591 -4.296 22.272 1.00 25.78 O ATOM 102 CB CYS A 9 16.318 -1.508 22.590 1.00 6.63 C ATOM 103 SG CYS A 9 18.048 -1.016 22.554 1.00 10.91 S ATOM 0 H CYS A 9 16.312 -0.973 20.189 1.00 5.93 H new ATOM 0 HA CYS A 9 16.858 -3.347 21.630 1.00 7.54 H new ATOM 0 HB2 CYS A 9 15.676 -0.647 22.402 1.00 6.63 H new ATOM 0 HB3 CYS A 9 16.055 -1.894 23.575 1.00 6.63 H new ATOM 108 N ALA A 10 13.706 -2.502 21.234 1.00 16.26 N ATOM 109 CA ALA A 10 12.329 -2.975 21.330 1.00 32.04 C ATOM 110 C ALA A 10 11.408 -2.056 20.531 1.00 45.47 C ATOM 111 O ALA A 10 11.818 -0.979 20.098 1.00119.04 O ATOM 112 CB ALA A 10 11.886 -3.020 22.796 1.00 30.10 C ATOM 0 H ALA A 10 13.808 -1.599 20.772 1.00 16.26 H new ATOM 0 HA ALA A 10 12.271 -3.982 20.917 1.00 32.04 H new ATOM 0 HB1 ALA A 10 10.857 -3.374 22.854 1.00 30.10 H new ATOM 0 HB2 ALA A 10 12.535 -3.697 23.352 1.00 30.10 H new ATOM 0 HB3 ALA A 10 11.950 -2.021 23.226 1.00 30.10 H new ATOM 118 N ALA A 11 10.167 -2.486 20.334 1.00 30.62 N ATOM 119 CA ALA A 11 9.207 -1.685 19.580 1.00 35.24 C ATOM 120 C ALA A 11 8.967 -0.339 20.259 1.00 22.78 C ATOM 121 O ALA A 11 8.877 0.693 19.594 1.00 53.33 O ATOM 122 CB ALA A 11 7.883 -2.440 19.457 1.00 60.49 C ATOM 0 H ALA A 11 9.804 -3.374 20.681 1.00 30.62 H new ATOM 0 HA ALA A 11 9.619 -1.504 18.587 1.00 35.24 H new ATOM 0 HB1 ALA A 11 7.171 -1.837 18.893 1.00 60.49 H new ATOM 0 HB2 ALA A 11 8.049 -3.384 18.938 1.00 60.49 H new ATOM 0 HB3 ALA A 11 7.483 -2.638 20.452 1.00 60.49 H new ATOM 128 N ASP A 12 8.854 -0.355 21.585 1.00 18.98 N ATOM 129 CA ASP A 12 8.613 0.872 22.343 1.00 31.05 C ATOM 130 C ASP A 12 9.922 1.604 22.636 1.00 22.98 C ATOM 131 O ASP A 12 9.949 2.831 22.728 1.00 37.14 O ATOM 132 CB ASP A 12 7.912 0.538 23.662 1.00 48.35 C ATOM 133 CG ASP A 12 6.493 0.054 23.388 1.00104.83 C ATOM 134 OD1 ASP A 12 6.021 0.258 22.283 1.00258.73 O ATOM 135 OD2 ASP A 12 5.898 -0.514 24.291 1.00213.46 O1- ATOM 0 H ASP A 12 8.925 -1.198 22.155 1.00 18.98 H new ATOM 0 HA ASP A 12 7.979 1.523 21.741 1.00 31.05 H new ATOM 0 HB2 ASP A 12 8.471 -0.230 24.196 1.00 48.35 H new ATOM 0 HB3 ASP A 12 7.887 1.419 24.304 1.00 48.35 H new ATOM 140 N GLU A 13 11.001 0.844 22.789 1.00 17.60 N ATOM 141 CA GLU A 13 12.306 1.431 23.081 1.00 12.01 C ATOM 142 C GLU A 13 12.901 2.087 21.839 1.00 10.07 C ATOM 143 O GLU A 13 12.553 1.736 20.711 1.00 12.81 O ATOM 144 CB GLU A 13 13.249 0.349 23.607 1.00 11.74 C ATOM 145 CG GLU A 13 12.710 -0.184 24.937 1.00 13.49 C ATOM 146 CD GLU A 13 13.502 -1.414 25.370 1.00142.36 C ATOM 147 OE1 GLU A 13 12.878 -2.410 25.697 1.00339.06 O ATOM 148 OE2 GLU A 13 14.718 -1.341 25.371 1.00335.28 O1- ATOM 0 H GLU A 13 11.000 -0.173 22.717 1.00 17.60 H new ATOM 0 HA GLU A 13 12.177 2.202 23.841 1.00 12.01 H new ATOM 0 HB2 GLU A 13 13.332 -0.462 22.883 1.00 11.74 H new ATOM 0 HB3 GLU A 13 14.250 0.757 23.744 1.00 11.74 H new ATOM 0 HG2 GLU A 13 12.778 0.590 25.702 1.00 13.49 H new ATOM 0 HG3 GLU A 13 11.655 -0.439 24.835 1.00 13.49 H new ATOM 155 N CYS A 14 13.803 3.047 22.056 1.00 9.12 N ATOM 156 CA CYS A 14 14.452 3.766 20.954 1.00 10.69 C ATOM 157 C CYS A 14 15.937 3.432 20.900 1.00 9.56 C ATOM 158 O CYS A 14 16.578 3.251 21.933 1.00 13.62 O ATOM 159 CB CYS A 14 14.286 5.275 21.147 1.00 13.96 C ATOM 160 SG CYS A 14 15.138 6.148 19.807 1.00 42.96 S ATOM 0 H CYS A 14 14.102 3.345 22.985 1.00 9.12 H new ATOM 0 HA CYS A 14 13.981 3.459 20.020 1.00 10.69 H new ATOM 0 HB2 CYS A 14 13.228 5.538 21.153 1.00 13.96 H new ATOM 0 HB3 CYS A 14 14.695 5.577 22.111 1.00 13.96 H new ATOM 165 N CYS A 15 16.480 3.360 19.686 1.00 9.60 N ATOM 166 CA CYS A 15 17.897 3.056 19.491 1.00 9.28 C ATOM 167 C CYS A 15 18.456 3.985 18.426 1.00 9.92 C ATOM 168 O CYS A 15 17.898 4.094 17.334 1.00 13.31 O ATOM 169 CB CYS A 15 18.064 1.601 19.045 1.00 12.90 C ATOM 170 SG CYS A 15 19.816 1.136 19.097 1.00 39.11 S ATOM 0 H CYS A 15 15.960 3.508 18.821 1.00 9.60 H new ATOM 0 HA CYS A 15 18.434 3.199 20.429 1.00 9.28 H new ATOM 0 HB2 CYS A 15 17.485 0.944 19.694 1.00 12.90 H new ATOM 0 HB3 CYS A 15 17.675 1.474 18.035 1.00 12.90 H new ATOM 0 HG CYS A 15 20.145 0.818 20.314 1.00 39.11 H new ATOM 175 N VAL A 16 19.548 4.673 18.747 1.00 9.56 N ATOM 176 CA VAL A 16 20.152 5.609 17.802 1.00 11.99 C ATOM 177 C VAL A 16 21.671 5.480 17.807 1.00 7.73 C ATOM 178 O VAL A 16 22.305 5.486 18.862 1.00 8.83 O ATOM 179 CB VAL A 16 19.742 7.035 18.176 1.00 18.37 C ATOM 180 CG1 VAL A 16 20.444 7.461 19.468 1.00 39.61 C ATOM 181 CG2 VAL A 16 20.119 7.985 17.042 1.00115.21 C ATOM 0 H VAL A 16 20.029 4.602 19.644 1.00 9.56 H new ATOM 0 HA VAL A 16 19.798 5.377 16.797 1.00 11.99 H new ATOM 0 HB VAL A 16 18.664 7.070 18.335 1.00 18.37 H new ATOM 0 HG11 VAL A 16 20.146 8.477 19.726 1.00 39.61 H new ATOM 0 HG12 VAL A 16 20.163 6.784 20.275 1.00 39.61 H new ATOM 0 HG13 VAL A 16 21.524 7.425 19.324 1.00 39.61 H new ATOM 0 HG21 VAL A 16 19.828 9.001 17.307 1.00115.21 H new ATOM 0 HG22 VAL A 16 21.196 7.947 16.879 1.00115.21 H new ATOM 0 HG23 VAL A 16 19.603 7.686 16.130 1.00115.21 H new ATOM 191 N ASP A 17 22.247 5.357 16.612 1.00 14.34 N ATOM 192 CA ASP A 17 23.694 5.220 16.470 1.00 11.90 C ATOM 193 C ASP A 17 24.350 6.579 16.248 1.00 13.15 C ATOM 194 O ASP A 17 23.847 7.408 15.491 1.00 25.96 O ATOM 195 CB ASP A 17 24.013 4.316 15.277 1.00 20.80 C ATOM 196 CG ASP A 17 23.611 2.879 15.583 1.00 28.72 C ATOM 197 OD1 ASP A 17 23.392 2.579 16.746 1.00135.42 O ATOM 198 OD2 ASP A 17 23.524 2.099 14.649 1.00114.17 O1- ATOM 0 H ASP A 17 21.734 5.350 15.730 1.00 14.34 H new ATOM 0 HA ASP A 17 24.085 4.783 17.389 1.00 11.90 H new ATOM 0 HB2 ASP A 17 23.483 4.669 14.392 1.00 20.80 H new ATOM 0 HB3 ASP A 17 25.078 4.363 15.051 1.00 20.80 H new ATOM 203 N THR A 18 25.490 6.788 16.903 1.00 11.55 N ATOM 204 CA THR A 18 26.244 8.035 16.771 1.00 17.10 C ATOM 205 C THR A 18 27.692 7.728 16.424 1.00 10.63 C ATOM 206 O THR A 18 28.174 6.625 16.673 1.00 6.49 O ATOM 207 CB THR A 18 26.191 8.832 18.076 1.00 28.52 C ATOM 208 OG1 THR A 18 26.488 7.975 19.164 1.00 26.49 O ATOM 209 CG2 THR A 18 24.803 9.438 18.259 1.00 45.38 C ATOM 0 H THR A 18 25.914 6.107 17.533 1.00 11.55 H new ATOM 0 HA THR A 18 25.796 8.629 15.975 1.00 17.10 H new ATOM 0 HB THR A 18 26.926 9.636 18.037 1.00 28.52 H new ATOM 0 HG1 THR A 18 26.297 7.048 18.911 1.00 26.49 H new ATOM 0 HG21 THR A 18 24.773 10.004 19.190 1.00 45.38 H new ATOM 0 HG22 THR A 18 24.583 10.102 17.423 1.00 45.38 H new ATOM 0 HG23 THR A 18 24.060 8.641 18.294 1.00 45.38 H new ATOM 217 N VAL A 19 28.377 8.715 15.865 1.00 16.32 N ATOM 218 CA VAL A 19 29.763 8.573 15.489 1.00 13.34 C ATOM 219 C VAL A 19 30.228 9.866 14.853 1.00 25.88 C ATOM 220 O VAL A 19 29.687 10.328 13.848 1.00 42.11 O ATOM 221 CB VAL A 19 29.975 7.401 14.534 1.00 15.48 C ATOM 222 CG1 VAL A 19 28.973 7.477 13.378 1.00 29.06 C ATOM 223 CG2 VAL A 19 31.404 7.460 13.981 1.00 20.67 C ATOM 0 H VAL A 19 27.982 9.633 15.662 1.00 16.32 H new ATOM 0 HA VAL A 19 30.349 8.363 16.384 1.00 13.34 H new ATOM 0 HB VAL A 19 29.823 6.464 15.070 1.00 15.48 H new ATOM 0 HG11 VAL A 19 29.133 6.637 12.702 1.00 29.06 H new ATOM 0 HG12 VAL A 19 27.958 7.437 13.773 1.00 29.06 H new ATOM 0 HG13 VAL A 19 29.115 8.411 12.835 1.00 29.06 H new ATOM 0 HG21 VAL A 19 31.564 6.626 13.298 1.00 20.67 H new ATOM 0 HG22 VAL A 19 31.549 8.399 13.448 1.00 20.67 H new ATOM 0 HG23 VAL A 19 32.116 7.396 14.804 1.00 20.67 H new ATOM 233 N PHE A 20 31.207 10.449 15.491 1.00 24.58 N ATOM 234 CA PHE A 20 31.773 11.723 15.076 1.00 40.34 C ATOM 235 C PHE A 20 33.057 11.547 14.264 1.00 40.37 C ATOM 236 O PHE A 20 33.018 11.430 13.039 1.00 66.02 O ATOM 237 CB PHE A 20 32.044 12.566 16.335 1.00 48.79 C ATOM 238 CG PHE A 20 32.406 11.671 17.513 1.00 35.75 C ATOM 239 CD1 PHE A 20 31.433 10.841 18.106 1.00 30.20 C ATOM 240 CD2 PHE A 20 33.709 11.686 18.027 1.00 40.95 C ATOM 241 CE1 PHE A 20 31.773 10.035 19.196 1.00 30.41 C ATOM 242 CE2 PHE A 20 34.045 10.875 19.117 1.00 45.84 C ATOM 243 CZ PHE A 20 33.077 10.050 19.702 1.00 40.81 C ATOM 0 H PHE A 20 31.645 10.056 16.324 1.00 24.58 H new ATOM 0 HA PHE A 20 31.060 12.228 14.424 1.00 40.34 H new ATOM 0 HB2 PHE A 20 32.856 13.267 16.142 1.00 48.79 H new ATOM 0 HB3 PHE A 20 31.162 13.158 16.579 1.00 48.79 H new ATOM 0 HD1 PHE A 20 30.425 10.828 17.718 1.00 30.20 H new ATOM 0 HD2 PHE A 20 34.456 12.325 17.581 1.00 40.95 H new ATOM 0 HE1 PHE A 20 31.027 9.399 19.649 1.00 30.41 H new ATOM 0 HE2 PHE A 20 35.052 10.886 19.507 1.00 45.84 H new ATOM 0 HZ PHE A 20 33.337 9.425 20.544 1.00 40.81 H new ATOM 253 N GLU A 21 34.189 11.565 14.953 1.00 41.31 N ATOM 254 CA GLU A 21 35.483 11.446 14.291 1.00 56.16 C ATOM 255 C GLU A 21 35.694 10.030 13.760 1.00 58.61 C ATOM 256 O GLU A 21 36.304 9.829 12.710 1.00201.19 O ATOM 257 CB GLU A 21 36.575 11.856 15.291 1.00 57.37 C ATOM 258 CG GLU A 21 37.102 10.653 16.077 1.00193.56 C ATOM 259 CD GLU A 21 37.879 11.130 17.300 1.00304.62 C ATOM 260 OE1 GLU A 21 37.248 11.599 18.233 1.00451.81 O ATOM 261 OE2 GLU A 21 39.094 11.021 17.286 1.00442.88 O1- ATOM 0 H GLU A 21 34.239 11.661 15.967 1.00 41.31 H new ATOM 0 HA GLU A 21 35.527 12.108 13.426 1.00 56.16 H new ATOM 0 HB2 GLU A 21 37.398 12.331 14.757 1.00 57.37 H new ATOM 0 HB3 GLU A 21 36.175 12.597 15.984 1.00 57.37 H new ATOM 0 HG2 GLU A 21 36.272 10.019 16.388 1.00193.56 H new ATOM 0 HG3 GLU A 21 37.746 10.046 15.441 1.00193.56 H new ATOM 268 N GLY A 22 35.162 9.060 14.490 1.00 86.70 N ATOM 269 CA GLY A 22 35.265 7.646 14.095 1.00104.66 C ATOM 270 C GLY A 22 36.272 6.888 14.953 1.00 71.50 C ATOM 271 O GLY A 22 36.328 5.659 14.915 1.00 89.87 O ATOM 0 H GLY A 22 34.653 9.217 15.360 1.00 86.70 H new ATOM 0 HA2 GLY A 22 34.287 7.173 14.180 1.00104.66 H new ATOM 0 HA3 GLY A 22 35.560 7.582 13.048 1.00104.66 H new ATOM 275 N ASP A 23 37.053 7.619 15.732 1.00 44.68 N ATOM 276 CA ASP A 23 38.043 6.999 16.603 1.00 43.33 C ATOM 277 C ASP A 23 37.343 6.074 17.589 1.00 37.55 C ATOM 278 O ASP A 23 37.793 4.958 17.844 1.00 61.37 O ATOM 279 CB ASP A 23 38.813 8.078 17.364 1.00 40.74 C ATOM 280 CG ASP A 23 39.895 7.436 18.226 1.00141.86 C ATOM 281 OD1 ASP A 23 40.828 6.889 17.661 1.00328.18 O ATOM 282 OD2 ASP A 23 39.776 7.501 19.437 1.00304.58 O1- ATOM 0 H ASP A 23 37.023 8.637 15.780 1.00 44.68 H new ATOM 0 HA ASP A 23 38.743 6.422 15.999 1.00 43.33 H new ATOM 0 HB2 ASP A 23 39.264 8.779 16.661 1.00 40.74 H new ATOM 0 HB3 ASP A 23 38.129 8.651 17.991 1.00 40.74 H new ATOM 287 N MET A 24 36.226 6.554 18.123 1.00 23.24 N ATOM 288 CA MET A 24 35.427 5.785 19.075 1.00 32.50 C ATOM 289 C MET A 24 33.948 5.965 18.753 1.00 25.13 C ATOM 290 O MET A 24 33.420 7.074 18.832 1.00 54.40 O ATOM 291 CB MET A 24 35.707 6.268 20.500 1.00 47.36 C ATOM 292 CG MET A 24 34.871 5.461 21.495 1.00151.73 C ATOM 293 SD MET A 24 35.311 5.942 23.185 1.00209.23 S ATOM 294 CE MET A 24 34.599 7.607 23.157 1.00243.29 C ATOM 0 H MET A 24 35.850 7.478 17.912 1.00 23.24 H new ATOM 0 HA MET A 24 35.691 4.730 19.000 1.00 32.50 H new ATOM 0 HB2 MET A 24 36.767 6.159 20.729 1.00 47.36 H new ATOM 0 HB3 MET A 24 35.470 7.328 20.588 1.00 47.36 H new ATOM 0 HG2 MET A 24 33.809 5.636 21.320 1.00151.73 H new ATOM 0 HG3 MET A 24 35.046 4.395 21.352 1.00151.73 H new ATOM 0 HE1 MET A 24 34.026 7.773 24.069 1.00243.29 H new ATOM 0 HE2 MET A 24 35.399 8.344 23.092 1.00243.29 H new ATOM 0 HE3 MET A 24 33.942 7.707 22.293 1.00243.29 H new ATOM 304 N VAL A 25 33.282 4.877 18.383 1.00 22.44 N ATOM 305 CA VAL A 25 31.865 4.948 18.047 1.00 15.37 C ATOM 306 C VAL A 25 31.017 5.056 19.306 1.00 17.47 C ATOM 307 O VAL A 25 31.387 4.560 20.370 1.00 29.52 O ATOM 308 CB VAL A 25 31.432 3.724 17.242 1.00 23.36 C ATOM 309 CG1 VAL A 25 29.926 3.806 16.975 1.00 58.39 C ATOM 310 CG2 VAL A 25 32.186 3.699 15.909 1.00 55.25 C ATOM 0 H VAL A 25 33.694 3.947 18.309 1.00 22.44 H new ATOM 0 HA VAL A 25 31.715 5.840 17.439 1.00 15.37 H new ATOM 0 HB VAL A 25 31.657 2.816 17.802 1.00 23.36 H new ATOM 0 HG11 VAL A 25 29.610 2.935 16.401 1.00 58.39 H new ATOM 0 HG12 VAL A 25 29.389 3.829 17.923 1.00 58.39 H new ATOM 0 HG13 VAL A 25 29.705 4.712 16.411 1.00 58.39 H new ATOM 0 HG21 VAL A 25 31.878 2.826 15.333 1.00 55.25 H new ATOM 0 HG22 VAL A 25 31.959 4.604 15.345 1.00 55.25 H new ATOM 0 HG23 VAL A 25 33.258 3.649 16.098 1.00 55.25 H new ATOM 320 N THR A 26 29.877 5.728 19.170 1.00 13.60 N ATOM 321 CA THR A 26 28.958 5.935 20.286 1.00 21.19 C ATOM 322 C THR A 26 27.538 5.518 19.908 1.00 16.55 C ATOM 323 O THR A 26 27.097 5.730 18.779 1.00 11.43 O ATOM 324 CB THR A 26 28.981 7.413 20.671 1.00 27.07 C ATOM 325 OG1 THR A 26 30.285 7.753 21.120 1.00 34.75 O ATOM 326 CG2 THR A 26 27.970 7.682 21.789 1.00 44.39 C ATOM 0 H THR A 26 29.566 6.141 18.291 1.00 13.60 H new ATOM 0 HA THR A 26 29.275 5.321 21.129 1.00 21.19 H new ATOM 0 HB THR A 26 28.716 8.017 19.803 1.00 27.07 H new ATOM 0 HG1 THR A 26 30.271 8.650 21.516 1.00 34.75 H new ATOM 0 HG21 THR A 26 27.995 8.739 22.056 1.00 44.39 H new ATOM 0 HG22 THR A 26 26.970 7.418 21.446 1.00 44.39 H new ATOM 0 HG23 THR A 26 28.225 7.081 22.662 1.00 44.39 H new ATOM 334 N ARG A 27 26.828 4.923 20.867 1.00 22.38 N ATOM 335 CA ARG A 27 25.452 4.473 20.642 1.00 20.21 C ATOM 336 C ARG A 27 24.630 4.645 21.917 1.00 16.96 C ATOM 337 O ARG A 27 25.187 4.795 23.005 1.00 20.06 O ATOM 338 CB ARG A 27 25.445 3.003 20.212 1.00 22.14 C ATOM 339 CG ARG A 27 25.954 2.126 21.358 1.00124.30 C ATOM 340 CD ARG A 27 26.133 0.691 20.862 1.00109.38 C ATOM 341 NE ARG A 27 26.564 -0.172 21.958 1.00227.73 N ATOM 342 CZ ARG A 27 27.839 -0.225 22.332 1.00426.12 C ATOM 343 NH1 ARG A 27 28.198 -1.004 23.314 1.00767.09 N1+ ATOM 344 NH2 ARG A 27 28.730 0.504 21.717 1.00581.78 N ATOM 0 H ARG A 27 27.182 4.741 21.806 1.00 22.38 H new ATOM 0 HA ARG A 27 25.009 5.077 19.850 1.00 20.21 H new ATOM 0 HB2 ARG A 27 24.436 2.701 19.931 1.00 22.14 H new ATOM 0 HB3 ARG A 27 26.074 2.869 19.332 1.00 22.14 H new ATOM 0 HG2 ARG A 27 26.901 2.513 21.733 1.00124.30 H new ATOM 0 HG3 ARG A 27 25.249 2.149 22.189 1.00124.30 H new ATOM 0 HD2 ARG A 27 25.195 0.322 20.447 1.00109.38 H new ATOM 0 HD3 ARG A 27 26.869 0.666 20.058 1.00109.38 H new ATOM 0 HE ARG A 27 25.875 -0.744 22.446 1.00227.73 H new ATOM 0 HH11 ARG A 27 27.501 -1.572 23.795 1.00767.09 H new ATOM 0 HH12 ARG A 27 29.176 -1.045 23.601 1.00767.09 H new ATOM 0 HH21 ARG A 27 28.448 1.114 20.950 1.00581.78 H new ATOM 0 HH22 ARG A 27 29.708 0.464 22.004 1.00581.78 H new ATOM 358 N SER A 28 23.304 4.632 21.783 1.00 14.60 N ATOM 359 CA SER A 28 22.425 4.799 22.941 1.00 14.92 C ATOM 360 C SER A 28 21.110 4.052 22.741 1.00 12.12 C ATOM 361 O SER A 28 20.663 3.848 21.613 1.00 13.41 O ATOM 362 CB SER A 28 22.140 6.283 23.169 1.00 23.26 C ATOM 363 OG SER A 28 21.317 6.429 24.318 1.00146.32 O ATOM 0 H SER A 28 22.818 4.509 20.894 1.00 14.60 H new ATOM 0 HA SER A 28 22.930 4.385 23.813 1.00 14.92 H new ATOM 0 HB2 SER A 28 23.074 6.828 23.304 1.00 23.26 H new ATOM 0 HB3 SER A 28 21.645 6.709 22.296 1.00 23.26 H new ATOM 0 HG SER A 28 21.870 6.682 25.086 1.00146.32 H new ATOM 369 N CYS A 29 20.495 3.653 23.851 1.00 10.48 N ATOM 370 CA CYS A 29 19.228 2.934 23.805 1.00 9.97 C ATOM 371 C CYS A 29 18.633 2.862 25.211 1.00 11.60 C ATOM 372 O CYS A 29 19.328 2.524 26.170 1.00 15.64 O ATOM 373 CB CYS A 29 19.443 1.522 23.236 1.00 9.52 C ATOM 374 SG CYS A 29 17.965 0.985 22.362 1.00 10.40 S ATOM 0 H CYS A 29 20.854 3.816 24.792 1.00 10.48 H new ATOM 0 HA CYS A 29 18.533 3.463 23.153 1.00 9.97 H new ATOM 0 HB2 CYS A 29 20.298 1.519 22.560 1.00 9.52 H new ATOM 0 HB3 CYS A 29 19.672 0.826 24.043 1.00 9.52 H new ATOM 379 N GLU A 30 17.349 3.196 25.333 1.00 13.52 N ATOM 380 CA GLU A 30 16.676 3.182 26.635 1.00 17.41 C ATOM 381 C GLU A 30 15.789 1.951 26.788 1.00 10.81 C ATOM 382 O GLU A 30 15.245 1.437 25.810 1.00 23.22 O ATOM 383 CB GLU A 30 15.829 4.445 26.783 1.00 37.83 C ATOM 384 CG GLU A 30 16.739 5.672 26.717 1.00108.13 C ATOM 385 CD GLU A 30 17.586 5.760 27.982 1.00240.52 C ATOM 386 OE1 GLU A 30 17.270 5.064 28.933 1.00422.56 O ATOM 387 OE2 GLU A 30 18.538 6.523 27.982 1.00410.81 O1- ATOM 0 H GLU A 30 16.756 3.478 24.553 1.00 13.52 H new ATOM 0 HA GLU A 30 17.438 3.149 27.413 1.00 17.41 H new ATOM 0 HB2 GLU A 30 15.080 4.490 25.992 1.00 37.83 H new ATOM 0 HB3 GLU A 30 15.291 4.427 27.731 1.00 37.83 H new ATOM 0 HG2 GLU A 30 17.384 5.610 25.841 1.00108.13 H new ATOM 0 HG3 GLU A 30 16.139 6.575 26.608 1.00108.13 H new ATOM 394 N LYS A 31 15.650 1.487 28.030 1.00 11.96 N ATOM 395 CA LYS A 31 14.826 0.312 28.330 1.00 11.40 C ATOM 396 C LYS A 31 13.544 0.732 29.042 1.00 10.99 C ATOM 397 O LYS A 31 13.538 1.691 29.814 1.00 12.86 O ATOM 398 CB LYS A 31 15.609 -0.653 29.222 1.00 21.40 C ATOM 399 CG LYS A 31 16.832 -1.171 28.464 1.00 57.81 C ATOM 400 CD LYS A 31 17.617 -2.137 29.354 1.00115.52 C ATOM 401 CE LYS A 31 18.841 -2.652 28.596 1.00250.23 C ATOM 402 NZ LYS A 31 19.608 -3.586 29.468 1.00462.10 N1+ ATOM 0 H LYS A 31 16.097 1.906 28.846 1.00 11.96 H new ATOM 0 HA LYS A 31 14.567 -0.182 27.393 1.00 11.40 H new ATOM 0 HB2 LYS A 31 15.922 -0.148 30.136 1.00 21.40 H new ATOM 0 HB3 LYS A 31 14.973 -1.486 29.520 1.00 21.40 H new ATOM 0 HG2 LYS A 31 16.519 -1.676 27.550 1.00 57.81 H new ATOM 0 HG3 LYS A 31 17.468 -0.337 28.166 1.00 57.81 H new ATOM 0 HD2 LYS A 31 17.929 -1.633 30.269 1.00115.52 H new ATOM 0 HD3 LYS A 31 16.982 -2.972 29.650 1.00115.52 H new ATOM 0 HE2 LYS A 31 18.530 -3.162 27.684 1.00250.23 H new ATOM 0 HE3 LYS A 31 19.473 -1.817 28.294 1.00250.23 H new ATOM 0 HZ1 LYS A 31 20.441 -3.937 28.953 1.00462.10 H new ATOM 0 HZ2 LYS A 31 19.917 -3.086 30.326 1.00462.10 H new ATOM 0 HZ3 LYS A 31 19.002 -4.388 29.734 1.00462.10 H new ATOM 416 N THR A 32 12.459 0.009 28.775 1.00 15.51 N ATOM 417 CA THR A 32 11.167 0.312 29.391 1.00 22.44 C ATOM 418 C THR A 32 10.941 -0.560 30.624 1.00 26.60 C ATOM 419 O THR A 32 10.953 -1.788 30.538 1.00 57.43 O ATOM 420 CB THR A 32 10.042 0.066 28.384 1.00 56.28 C ATOM 421 OG1 THR A 32 10.225 0.912 27.258 1.00111.17 O ATOM 422 CG2 THR A 32 8.692 0.369 29.038 1.00102.70 C ATOM 0 H THR A 32 12.447 -0.788 28.139 1.00 15.51 H new ATOM 0 HA THR A 32 11.167 1.359 29.694 1.00 22.44 H new ATOM 0 HB THR A 32 10.062 -0.976 28.064 1.00 56.28 H new ATOM 0 HG1 THR A 32 9.506 0.755 26.611 1.00111.17 H new ATOM 0 HG21 THR A 32 7.892 0.193 28.319 1.00102.70 H new ATOM 0 HG22 THR A 32 8.552 -0.280 29.902 1.00102.70 H new ATOM 0 HG23 THR A 32 8.669 1.410 29.359 1.00102.70 H new ATOM 430 N THR A 33 10.733 0.086 31.768 1.00 22.47 N ATOM 431 CA THR A 33 10.498 -0.632 33.020 1.00 41.60 C ATOM 432 C THR A 33 9.622 0.175 33.936 1.00 38.03 C ATOM 433 O THR A 33 10.098 0.889 34.819 1.00 52.73 O ATOM 434 CB THR A 33 11.818 -0.953 33.716 1.00 63.25 C ATOM 435 OG1 THR A 33 12.601 0.228 33.813 1.00 96.20 O ATOM 436 CG2 THR A 33 12.578 -2.012 32.917 1.00121.65 C ATOM 0 H THR A 33 10.722 1.102 31.855 1.00 22.47 H new ATOM 0 HA THR A 33 9.992 -1.567 32.781 1.00 41.60 H new ATOM 0 HB THR A 33 11.616 -1.337 34.716 1.00 63.25 H new ATOM 0 HG1 THR A 33 12.119 0.898 34.341 1.00 96.20 H new ATOM 0 HG21 THR A 33 13.520 -2.239 33.417 1.00121.65 H new ATOM 0 HG22 THR A 33 11.976 -2.918 32.849 1.00121.65 H new ATOM 0 HG23 THR A 33 12.781 -1.635 31.914 1.00121.65 H new ATOM 444 N GLY A 34 8.329 0.036 33.723 1.00 40.93 N ATOM 445 CA GLY A 34 7.363 0.732 34.536 1.00 45.59 C ATOM 446 C GLY A 34 7.245 2.188 34.105 1.00 40.97 C ATOM 447 O GLY A 34 6.416 2.937 34.619 1.00 82.17 O ATOM 0 H GLY A 34 7.927 -0.553 32.994 1.00 40.93 H new ATOM 0 HA2 GLY A 34 6.392 0.244 34.454 1.00 45.59 H new ATOM 0 HA3 GLY A 34 7.658 0.681 35.584 1.00 45.59 H new ATOM 451 N ASN A 35 8.082 2.574 33.147 1.00 32.51 N ATOM 452 CA ASN A 35 8.077 3.937 32.629 1.00 33.20 C ATOM 453 C ASN A 35 8.704 3.972 31.241 1.00 23.17 C ATOM 454 O ASN A 35 9.582 3.167 30.928 1.00 27.01 O ATOM 455 CB ASN A 35 8.858 4.862 33.565 1.00 54.51 C ATOM 456 CG ASN A 35 8.295 4.784 34.973 1.00 80.73 C ATOM 457 OD1 ASN A 35 8.982 4.345 35.895 1.00117.80 O ATOM 458 ND2 ASN A 35 7.083 5.190 35.198 1.00220.46 N ATOM 0 H ASN A 35 8.773 1.961 32.714 1.00 32.51 H new ATOM 0 HA ASN A 35 7.044 4.280 32.567 1.00 33.20 H new ATOM 0 HB2 ASN A 35 9.911 4.580 33.571 1.00 54.51 H new ATOM 0 HB3 ASN A 35 8.805 5.888 33.201 1.00 54.51 H new ATOM 0 HD21 ASN A 35 6.697 5.146 36.141 1.00220.46 H new ATOM 0 HD22 ASN A 35 6.516 5.553 34.432 1.00220.46 H new ATOM 465 N PHE A 36 8.248 4.902 30.407 1.00 35.72 N ATOM 466 CA PHE A 36 8.760 5.033 29.052 1.00 33.41 C ATOM 467 C PHE A 36 9.815 6.131 28.976 1.00 28.51 C ATOM 468 O PHE A 36 9.670 7.191 29.584 1.00 45.23 O ATOM 469 CB PHE A 36 7.601 5.369 28.123 1.00 67.53 C ATOM 470 CG PHE A 36 6.645 4.203 28.083 1.00 86.71 C ATOM 471 CD1 PHE A 36 5.543 4.174 28.947 1.00106.51 C ATOM 472 CD2 PHE A 36 6.858 3.150 27.186 1.00 99.48 C ATOM 473 CE1 PHE A 36 4.654 3.093 28.913 1.00134.48 C ATOM 474 CE2 PHE A 36 5.971 2.069 27.152 1.00134.27 C ATOM 475 CZ PHE A 36 4.869 2.040 28.015 1.00149.48 C ATOM 0 H PHE A 36 7.523 5.577 30.649 1.00 35.72 H new ATOM 0 HA PHE A 36 9.225 4.094 28.752 1.00 33.41 H new ATOM 0 HB2 PHE A 36 7.087 6.265 28.472 1.00 67.53 H new ATOM 0 HB3 PHE A 36 7.973 5.585 27.121 1.00 67.53 H new ATOM 0 HD1 PHE A 36 5.379 4.986 29.640 1.00106.51 H new ATOM 0 HD2 PHE A 36 7.708 3.172 26.520 1.00 99.48 H new ATOM 0 HE1 PHE A 36 3.804 3.071 29.578 1.00134.48 H new ATOM 0 HE2 PHE A 36 6.136 1.257 26.460 1.00134.27 H new ATOM 0 HZ PHE A 36 4.184 1.205 27.988 1.00149.48 H new ATOM 485 N THR A 37 10.880 5.868 28.219 1.00 20.06 N ATOM 486 CA THR A 37 11.963 6.835 28.056 1.00 27.18 C ATOM 487 C THR A 37 12.563 6.718 26.661 1.00 41.87 C ATOM 488 O THR A 37 13.097 5.675 26.286 1.00169.86 O ATOM 489 CB THR A 37 13.049 6.585 29.106 1.00 26.52 C ATOM 490 OG1 THR A 37 13.505 5.243 29.001 1.00 81.95 O ATOM 491 CG2 THR A 37 12.475 6.824 30.503 1.00 75.69 C ATOM 0 H THR A 37 11.015 4.994 27.710 1.00 20.06 H new ATOM 0 HA THR A 37 11.560 7.839 28.188 1.00 27.18 H new ATOM 0 HB THR A 37 13.883 7.267 28.938 1.00 26.52 H new ATOM 0 HG1 THR A 37 13.373 4.924 28.084 1.00 81.95 H new ATOM 0 HG21 THR A 37 13.249 6.646 31.250 1.00 75.69 H new ATOM 0 HG22 THR A 37 12.125 7.853 30.581 1.00 75.69 H new ATOM 0 HG23 THR A 37 11.641 6.143 30.675 1.00 75.69 H new ATOM 499 N GLU A 38 12.466 7.797 25.896 1.00 26.53 N ATOM 500 CA GLU A 38 12.998 7.814 24.538 1.00 30.29 C ATOM 501 C GLU A 38 14.517 7.951 24.551 1.00 25.39 C ATOM 502 O GLU A 38 15.104 8.388 25.541 1.00 51.60 O ATOM 503 CB GLU A 38 12.386 8.980 23.755 1.00 54.82 C ATOM 504 CG GLU A 38 10.895 8.720 23.536 1.00165.84 C ATOM 505 CD GLU A 38 10.255 9.917 22.840 1.00292.92 C ATOM 506 OE1 GLU A 38 9.108 9.802 22.443 1.00414.19 O ATOM 507 OE2 GLU A 38 10.922 10.931 22.714 1.00537.65 O1- ATOM 0 H GLU A 38 12.026 8.669 26.190 1.00 26.53 H new ATOM 0 HA GLU A 38 12.738 6.871 24.057 1.00 30.29 H new ATOM 0 HB2 GLU A 38 12.527 9.913 24.301 1.00 54.82 H new ATOM 0 HB3 GLU A 38 12.891 9.093 22.796 1.00 54.82 H new ATOM 0 HG2 GLU A 38 10.758 7.822 22.933 1.00165.84 H new ATOM 0 HG3 GLU A 38 10.404 8.539 24.492 1.00165.84 H new ATOM 514 N CYS A 39 15.147 7.577 23.441 1.00 15.84 N ATOM 515 CA CYS A 39 16.598 7.665 23.326 1.00 14.30 C ATOM 516 C CYS A 39 17.051 9.119 23.504 1.00 22.31 C ATOM 517 O CYS A 39 16.304 10.043 23.183 1.00 32.92 O ATOM 518 CB CYS A 39 17.034 7.147 21.952 1.00 18.08 C ATOM 519 SG CYS A 39 15.915 7.797 20.685 1.00 17.41 S ATOM 0 H CYS A 39 14.678 7.212 22.612 1.00 15.84 H new ATOM 0 HA CYS A 39 17.058 7.056 24.104 1.00 14.30 H new ATOM 0 HB2 CYS A 39 18.058 7.456 21.742 1.00 18.08 H new ATOM 0 HB3 CYS A 39 17.021 6.057 21.941 1.00 18.08 H new ATOM 524 N PRO A 40 18.244 9.348 24.007 1.00 27.27 N ATOM 525 CA PRO A 40 18.765 10.730 24.222 1.00 47.66 C ATOM 526 C PRO A 40 19.185 11.391 22.911 1.00 71.54 C ATOM 527 O PRO A 40 19.870 10.787 22.087 1.00 87.70 O ATOM 528 CB PRO A 40 19.967 10.513 25.147 1.00 53.85 C ATOM 529 CG PRO A 40 20.470 9.154 24.788 1.00 46.04 C ATOM 530 CD PRO A 40 19.230 8.333 24.422 1.00 25.70 C ATOM 0 HA PRO A 40 18.015 11.400 24.643 1.00 47.66 H new ATOM 0 HB2 PRO A 40 20.732 11.274 24.990 1.00 53.85 H new ATOM 0 HB3 PRO A 40 19.676 10.565 26.196 1.00 53.85 H new ATOM 0 HG2 PRO A 40 21.167 9.203 23.951 1.00 46.04 H new ATOM 0 HG3 PRO A 40 21.006 8.702 25.623 1.00 46.04 H new ATOM 0 HD2 PRO A 40 19.440 7.628 23.618 1.00 25.70 H new ATOM 0 HD3 PRO A 40 18.871 7.751 25.271 1.00 25.70 H new ATOM 538 N GLY A 41 18.775 12.640 22.736 1.00105.24 N ATOM 539 CA GLY A 41 19.117 13.387 21.532 1.00147.55 C ATOM 540 C GLY A 41 20.622 13.594 21.432 1.00161.74 C ATOM 541 O GLY A 41 21.204 13.499 20.351 1.00244.37 O ATOM 0 H GLY A 41 18.208 13.156 23.409 1.00105.24 H new ATOM 0 HA2 GLY A 41 18.760 12.851 20.653 1.00147.55 H new ATOM 0 HA3 GLY A 41 18.613 14.353 21.543 1.00147.55 H new ATOM 545 N LEU A 42 21.246 13.878 22.573 1.00162.48 N ATOM 546 CA LEU A 42 22.694 14.105 22.632 1.00191.48 C ATOM 547 C LEU A 42 23.361 13.039 23.494 1.00166.66 C ATOM 548 O LEU A 42 22.777 12.555 24.464 1.00251.38 O ATOM 549 CB LEU A 42 22.976 15.486 23.229 1.00307.99 C ATOM 550 CG LEU A 42 22.252 16.568 22.419 1.00452.28 C ATOM 551 CD1 LEU A 42 22.498 17.932 23.071 1.00681.24 C ATOM 552 CD2 LEU A 42 22.777 16.585 20.973 1.00527.46 C ATOM 0 H LEU A 42 20.773 13.957 23.473 1.00162.48 H new ATOM 0 HA LEU A 42 23.098 14.052 21.621 1.00191.48 H new ATOM 0 HB2 LEU A 42 22.646 15.516 24.267 1.00307.99 H new ATOM 0 HB3 LEU A 42 24.049 15.678 23.230 1.00307.99 H new ATOM 0 HG LEU A 42 21.184 16.353 22.404 1.00452.28 H new ATOM 0 HD11 LEU A 42 21.986 18.706 22.500 1.00681.24 H new ATOM 0 HD12 LEU A 42 22.116 17.922 24.092 1.00681.24 H new ATOM 0 HD13 LEU A 42 23.568 18.140 23.086 1.00681.24 H new ATOM 0 HD21 LEU A 42 22.256 17.357 20.406 1.00527.46 H new ATOM 0 HD22 LEU A 42 23.846 16.796 20.977 1.00527.46 H new ATOM 0 HD23 LEU A 42 22.601 15.614 20.510 1.00527.46 H new