USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 185 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 10 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 13 GLN : amide:sc= -0.265 X(o=-0.27,f=-0.033) USER MOD Single : A 28 SER OG : rot 180:sc= 0.0195 USER MOD ----------------------------------------------------------------- ATOM 66 N CYS A 5 37.626 33.832 17.321 1.00 0.00 N ATOM 67 CA CYS A 5 37.024 32.705 18.102 1.00 0.00 C ATOM 68 C CYS A 5 36.801 31.491 17.187 1.00 0.00 C ATOM 69 O CYS A 5 35.874 31.477 16.397 1.00 0.00 O ATOM 70 CB CYS A 5 35.688 33.241 18.633 1.00 0.00 C ATOM 71 SG CYS A 5 34.694 31.871 19.280 1.00 0.00 S ATOM 0 HA CYS A 5 37.671 32.376 18.915 1.00 0.00 H new ATOM 0 HB2 CYS A 5 35.866 33.976 19.418 1.00 0.00 H new ATOM 0 HB3 CYS A 5 35.147 33.751 17.836 1.00 0.00 H new ATOM 76 N PRO A 6 37.667 30.511 17.311 1.00 0.00 N ATOM 77 CA PRO A 6 37.546 29.286 16.480 1.00 0.00 C ATOM 78 C PRO A 6 36.442 28.374 17.032 1.00 0.00 C ATOM 79 O PRO A 6 36.115 28.422 18.204 1.00 0.00 O ATOM 80 CB PRO A 6 38.917 28.630 16.616 1.00 0.00 C ATOM 81 CG PRO A 6 39.465 29.118 17.922 1.00 0.00 C ATOM 82 CD PRO A 6 38.816 30.446 18.224 1.00 0.00 C ATOM 0 HA PRO A 6 37.278 29.491 15.443 1.00 0.00 H new ATOM 0 HB2 PRO A 6 38.835 27.543 16.606 1.00 0.00 H new ATOM 0 HB3 PRO A 6 39.569 28.908 15.788 1.00 0.00 H new ATOM 0 HG2 PRO A 6 39.257 28.401 18.716 1.00 0.00 H new ATOM 0 HG3 PRO A 6 40.548 29.226 17.866 1.00 0.00 H new ATOM 0 HD2 PRO A 6 38.499 30.505 19.265 1.00 0.00 H new ATOM 0 HD3 PRO A 6 39.506 31.273 18.053 1.00 0.00 H new ATOM 90 N GLY A 7 35.864 27.547 16.206 1.00 0.00 N ATOM 91 CA GLY A 7 34.785 26.630 16.693 1.00 0.00 C ATOM 92 C GLY A 7 33.439 27.354 16.728 1.00 0.00 C ATOM 93 O GLY A 7 32.454 26.860 16.216 1.00 0.00 O ATOM 0 H GLY A 7 36.089 27.463 15.215 1.00 0.00 H new ATOM 0 HA2 GLY A 7 34.719 25.759 16.041 1.00 0.00 H new ATOM 0 HA3 GLY A 7 35.033 26.264 17.689 1.00 0.00 H new ATOM 97 N CYS A 8 33.375 28.513 17.329 1.00 0.00 N ATOM 98 CA CYS A 8 32.069 29.242 17.394 1.00 0.00 C ATOM 99 C CYS A 8 31.764 29.947 16.065 1.00 0.00 C ATOM 100 O CYS A 8 30.621 30.081 15.682 1.00 0.00 O ATOM 101 CB CYS A 8 32.226 30.264 18.523 1.00 0.00 C ATOM 102 SG CYS A 8 33.193 31.686 17.944 1.00 0.00 S ATOM 0 H CYS A 8 34.162 28.985 17.775 1.00 0.00 H new ATOM 0 HA CYS A 8 31.240 28.559 17.577 1.00 0.00 H new ATOM 0 HB2 CYS A 8 31.245 30.595 18.863 1.00 0.00 H new ATOM 0 HB3 CYS A 8 32.720 29.801 19.377 1.00 0.00 H new ATOM 107 N GLY A 9 32.772 30.410 15.374 1.00 0.00 N ATOM 108 CA GLY A 9 32.537 31.117 14.076 1.00 0.00 C ATOM 109 C GLY A 9 32.298 30.089 12.966 1.00 0.00 C ATOM 110 O GLY A 9 31.254 30.069 12.337 1.00 0.00 O ATOM 0 H GLY A 9 33.750 30.330 15.651 1.00 0.00 H new ATOM 0 HA2 GLY A 9 31.676 31.780 14.162 1.00 0.00 H new ATOM 0 HA3 GLY A 9 33.396 31.740 13.829 1.00 0.00 H new ATOM 114 N GLN A 10 33.261 29.241 12.716 1.00 0.00 N ATOM 115 CA GLN A 10 33.101 28.214 11.646 1.00 0.00 C ATOM 116 C GLN A 10 33.778 26.898 12.050 1.00 0.00 C ATOM 117 O GLN A 10 33.136 25.877 12.175 1.00 0.00 O ATOM 118 CB GLN A 10 33.791 28.803 10.412 1.00 0.00 C ATOM 119 CG GLN A 10 32.775 29.569 9.556 1.00 0.00 C ATOM 120 CD GLN A 10 33.473 30.140 8.315 1.00 0.00 C ATOM 121 OE1 GLN A 10 34.681 30.066 8.187 1.00 0.00 O ATOM 122 NE2 GLN A 10 32.762 30.719 7.391 1.00 0.00 N ATOM 0 H GLN A 10 34.154 29.216 13.209 1.00 0.00 H new ATOM 0 HA GLN A 10 32.051 27.988 11.462 1.00 0.00 H new ATOM 0 HB2 GLN A 10 34.596 29.471 10.720 1.00 0.00 H new ATOM 0 HB3 GLN A 10 34.246 28.005 9.824 1.00 0.00 H new ATOM 0 HG2 GLN A 10 31.964 28.906 9.256 1.00 0.00 H new ATOM 0 HG3 GLN A 10 32.329 30.375 10.138 1.00 0.00 H new ATOM 0 HE21 GLN A 10 31.749 30.784 7.493 1.00 0.00 H new ATOM 0 HE22 GLN A 10 33.218 31.108 6.565 1.00 0.00 H new ATOM 131 N GLY A 11 35.074 26.913 12.237 1.00 0.00 N ATOM 132 CA GLY A 11 35.796 25.660 12.616 1.00 0.00 C ATOM 133 C GLY A 11 36.224 24.931 11.346 1.00 0.00 C ATOM 134 O GLY A 11 37.394 24.853 11.032 1.00 0.00 O ATOM 0 H GLY A 11 35.664 27.740 12.143 1.00 0.00 H new ATOM 0 HA2 GLY A 11 36.668 25.897 13.226 1.00 0.00 H new ATOM 0 HA3 GLY A 11 35.150 25.021 13.218 1.00 0.00 H new ATOM 138 N VAL A 12 35.280 24.411 10.608 1.00 0.00 N ATOM 139 CA VAL A 12 35.617 23.694 9.339 1.00 0.00 C ATOM 140 C VAL A 12 34.635 24.113 8.229 1.00 0.00 C ATOM 141 O VAL A 12 34.845 25.112 7.567 1.00 0.00 O ATOM 142 CB VAL A 12 35.503 22.198 9.668 1.00 0.00 C ATOM 143 CG1 VAL A 12 35.941 21.365 8.463 1.00 0.00 C ATOM 144 CG2 VAL A 12 36.407 21.860 10.854 1.00 0.00 C ATOM 0 H VAL A 12 34.285 24.451 10.829 1.00 0.00 H new ATOM 0 HA VAL A 12 36.616 23.931 8.975 1.00 0.00 H new ATOM 0 HB VAL A 12 34.466 21.971 9.915 1.00 0.00 H new ATOM 0 HG11 VAL A 12 35.858 20.305 8.704 1.00 0.00 H new ATOM 0 HG12 VAL A 12 35.302 21.595 7.610 1.00 0.00 H new ATOM 0 HG13 VAL A 12 36.976 21.600 8.215 1.00 0.00 H new ATOM 0 HG21 VAL A 12 36.323 20.798 11.084 1.00 0.00 H new ATOM 0 HG22 VAL A 12 37.441 22.096 10.602 1.00 0.00 H new ATOM 0 HG23 VAL A 12 36.102 22.445 11.722 1.00 0.00 H new ATOM 154 N GLN A 13 33.565 23.377 8.018 1.00 0.00 N ATOM 155 CA GLN A 13 32.586 23.757 6.949 1.00 0.00 C ATOM 156 C GLN A 13 31.275 22.961 7.097 1.00 0.00 C ATOM 157 O GLN A 13 30.599 22.680 6.122 1.00 0.00 O ATOM 158 CB GLN A 13 33.287 23.406 5.632 1.00 0.00 C ATOM 159 CG GLN A 13 32.631 24.165 4.469 1.00 0.00 C ATOM 160 CD GLN A 13 33.600 25.214 3.917 1.00 0.00 C ATOM 161 OE1 GLN A 13 33.246 26.368 3.768 1.00 0.00 O ATOM 162 NE2 GLN A 13 34.812 24.866 3.593 1.00 0.00 N ATOM 0 H GLN A 13 33.330 22.532 8.539 1.00 0.00 H new ATOM 0 HA GLN A 13 32.312 24.811 7.002 1.00 0.00 H new ATOM 0 HB2 GLN A 13 34.345 23.662 5.694 1.00 0.00 H new ATOM 0 HB3 GLN A 13 33.229 22.332 5.455 1.00 0.00 H new ATOM 0 HG2 GLN A 13 32.350 23.467 3.681 1.00 0.00 H new ATOM 0 HG3 GLN A 13 31.715 24.647 4.809 1.00 0.00 H new ATOM 0 HE21 GLN A 13 35.115 23.900 3.716 1.00 0.00 H new ATOM 0 HE22 GLN A 13 35.458 25.560 3.217 1.00 0.00 H new ATOM 171 N ALA A 14 30.907 22.602 8.302 1.00 0.00 N ATOM 172 CA ALA A 14 29.643 21.828 8.504 1.00 0.00 C ATOM 173 C ALA A 14 29.086 22.069 9.913 1.00 0.00 C ATOM 174 O ALA A 14 29.817 22.066 10.885 1.00 0.00 O ATOM 175 CB ALA A 14 30.038 20.359 8.329 1.00 0.00 C ATOM 0 H ALA A 14 31.427 22.811 9.154 1.00 0.00 H new ATOM 0 HA ALA A 14 28.866 22.127 7.801 1.00 0.00 H new ATOM 0 HB1 ALA A 14 29.160 19.728 8.463 1.00 0.00 H new ATOM 0 HB2 ALA A 14 30.444 20.208 7.329 1.00 0.00 H new ATOM 0 HB3 ALA A 14 30.792 20.094 9.070 1.00 0.00 H new ATOM 181 N GLY A 15 27.799 22.271 10.031 1.00 0.00 N ATOM 182 CA GLY A 15 27.196 22.509 11.378 1.00 0.00 C ATOM 183 C GLY A 15 26.384 21.286 11.805 1.00 0.00 C ATOM 184 O GLY A 15 25.177 21.350 11.943 1.00 0.00 O ATOM 0 H GLY A 15 27.139 22.282 9.253 1.00 0.00 H new ATOM 0 HA2 GLY A 15 27.981 22.709 12.108 1.00 0.00 H new ATOM 0 HA3 GLY A 15 26.555 23.390 11.349 1.00 0.00 H new ATOM 188 N CYS A 16 27.043 20.175 12.017 1.00 0.00 N ATOM 189 CA CYS A 16 26.314 18.937 12.446 1.00 0.00 C ATOM 190 C CYS A 16 26.033 18.990 13.954 1.00 0.00 C ATOM 191 O CYS A 16 26.949 18.957 14.747 1.00 0.00 O ATOM 192 CB CYS A 16 27.250 17.766 12.122 1.00 0.00 C ATOM 193 SG CYS A 16 27.702 17.801 10.369 1.00 0.00 S ATOM 0 H CYS A 16 28.052 20.069 11.913 1.00 0.00 H new ATOM 0 HA CYS A 16 25.356 18.836 11.937 1.00 0.00 H new ATOM 0 HB2 CYS A 16 28.147 17.825 12.739 1.00 0.00 H new ATOM 0 HB3 CYS A 16 26.761 16.822 12.361 1.00 0.00 H new ATOM 198 N PRO A 17 24.768 19.070 14.303 1.00 0.00 N ATOM 199 CA PRO A 17 24.377 19.129 15.740 1.00 0.00 C ATOM 200 C PRO A 17 24.630 17.780 16.429 1.00 0.00 C ATOM 201 O PRO A 17 23.767 16.924 16.473 1.00 0.00 O ATOM 202 CB PRO A 17 22.883 19.463 15.689 1.00 0.00 C ATOM 203 CG PRO A 17 22.422 18.977 14.352 1.00 0.00 C ATOM 204 CD PRO A 17 23.596 19.097 13.413 1.00 0.00 C ATOM 0 HA PRO A 17 24.949 19.859 16.313 1.00 0.00 H new ATOM 0 HB2 PRO A 17 22.341 18.970 16.496 1.00 0.00 H new ATOM 0 HB3 PRO A 17 22.714 20.534 15.799 1.00 0.00 H new ATOM 0 HG2 PRO A 17 22.081 17.944 14.413 1.00 0.00 H new ATOM 0 HG3 PRO A 17 21.580 19.570 13.995 1.00 0.00 H new ATOM 0 HD2 PRO A 17 23.620 18.276 12.697 1.00 0.00 H new ATOM 0 HD3 PRO A 17 23.553 20.021 12.837 1.00 0.00 H new ATOM 212 N GLY A 18 25.808 17.592 16.962 1.00 0.00 N ATOM 213 CA GLY A 18 26.127 16.305 17.652 1.00 0.00 C ATOM 214 C GLY A 18 27.112 15.480 16.814 1.00 0.00 C ATOM 215 O GLY A 18 27.723 14.553 17.309 1.00 0.00 O ATOM 0 H GLY A 18 26.566 18.275 16.950 1.00 0.00 H new ATOM 0 HA2 GLY A 18 26.555 16.508 18.634 1.00 0.00 H new ATOM 0 HA3 GLY A 18 25.212 15.736 17.815 1.00 0.00 H new ATOM 219 N GLY A 19 27.266 15.792 15.554 1.00 0.00 N ATOM 220 CA GLY A 19 28.199 15.012 14.694 1.00 0.00 C ATOM 221 C GLY A 19 27.398 14.358 13.572 1.00 0.00 C ATOM 222 O GLY A 19 26.310 13.857 13.787 1.00 0.00 O ATOM 0 H GLY A 19 26.783 16.557 15.083 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.966 15.666 14.279 1.00 0.00 H new ATOM 0 HA3 GLY A 19 28.712 14.253 15.284 1.00 0.00 H new ATOM 226 N CYS A 20 27.919 14.366 12.376 1.00 0.00 N ATOM 227 CA CYS A 20 27.176 13.747 11.233 1.00 0.00 C ATOM 228 C CYS A 20 28.017 12.674 10.507 1.00 0.00 C ATOM 229 O CYS A 20 27.540 12.050 9.583 1.00 0.00 O ATOM 230 CB CYS A 20 26.843 14.897 10.271 1.00 0.00 C ATOM 231 SG CYS A 20 28.314 15.915 9.971 1.00 0.00 S ATOM 0 H CYS A 20 28.824 14.772 12.137 1.00 0.00 H new ATOM 0 HA CYS A 20 26.282 13.240 11.594 1.00 0.00 H new ATOM 0 HB2 CYS A 20 26.472 14.495 9.328 1.00 0.00 H new ATOM 0 HB3 CYS A 20 26.047 15.512 10.691 1.00 0.00 H new ATOM 236 N VAL A 21 29.254 12.452 10.897 1.00 0.00 N ATOM 237 CA VAL A 21 30.085 11.419 10.202 1.00 0.00 C ATOM 238 C VAL A 21 31.262 10.984 11.100 1.00 0.00 C ATOM 239 O VAL A 21 32.375 10.784 10.640 1.00 0.00 O ATOM 240 CB VAL A 21 30.573 12.117 8.913 1.00 0.00 C ATOM 241 CG1 VAL A 21 31.519 13.270 9.264 1.00 0.00 C ATOM 242 CG2 VAL A 21 31.302 11.104 8.019 1.00 0.00 C ATOM 0 H VAL A 21 29.719 12.940 11.662 1.00 0.00 H new ATOM 0 HA VAL A 21 29.530 10.508 9.977 1.00 0.00 H new ATOM 0 HB VAL A 21 29.711 12.516 8.379 1.00 0.00 H new ATOM 0 HG11 VAL A 21 31.857 13.755 8.348 1.00 0.00 H new ATOM 0 HG12 VAL A 21 30.994 13.995 9.886 1.00 0.00 H new ATOM 0 HG13 VAL A 21 32.380 12.881 9.808 1.00 0.00 H new ATOM 0 HG21 VAL A 21 31.644 11.600 7.111 1.00 0.00 H new ATOM 0 HG22 VAL A 21 32.159 10.696 8.555 1.00 0.00 H new ATOM 0 HG23 VAL A 21 30.621 10.295 7.755 1.00 0.00 H new ATOM 252 N GLU A 22 31.029 10.839 12.379 1.00 0.00 N ATOM 253 CA GLU A 22 32.121 10.430 13.302 1.00 0.00 C ATOM 254 C GLU A 22 32.056 8.922 13.603 1.00 0.00 C ATOM 255 O GLU A 22 32.170 8.509 14.741 1.00 0.00 O ATOM 256 CB GLU A 22 31.877 11.258 14.568 1.00 0.00 C ATOM 257 CG GLU A 22 31.964 12.756 14.226 1.00 0.00 C ATOM 258 CD GLU A 22 33.387 13.264 14.451 1.00 0.00 C ATOM 259 OE1 GLU A 22 34.306 12.461 14.435 1.00 0.00 O ATOM 260 OE2 GLU A 22 33.542 14.455 14.646 1.00 0.00 O ATOM 0 H GLU A 22 30.123 10.988 12.823 1.00 0.00 H new ATOM 0 HA GLU A 22 33.110 10.604 12.878 1.00 0.00 H new ATOM 0 HB2 GLU A 22 30.897 11.025 14.984 1.00 0.00 H new ATOM 0 HB3 GLU A 22 32.615 11.004 15.329 1.00 0.00 H new ATOM 0 HG2 GLU A 22 31.672 12.918 13.188 1.00 0.00 H new ATOM 0 HG3 GLU A 22 31.266 13.320 14.845 1.00 0.00 H new ATOM 267 N GLU A 23 31.882 8.108 12.580 1.00 0.00 N ATOM 268 CA GLU A 23 31.813 6.616 12.764 1.00 0.00 C ATOM 269 C GLU A 23 30.951 6.236 13.983 1.00 0.00 C ATOM 270 O GLU A 23 31.444 5.740 14.978 1.00 0.00 O ATOM 271 CB GLU A 23 33.272 6.178 12.959 1.00 0.00 C ATOM 272 CG GLU A 23 33.731 5.356 11.748 1.00 0.00 C ATOM 273 CD GLU A 23 33.496 3.872 12.022 1.00 0.00 C ATOM 274 OE1 GLU A 23 34.160 3.344 12.900 1.00 0.00 O ATOM 275 OE2 GLU A 23 32.658 3.293 11.359 1.00 0.00 O ATOM 0 H GLU A 23 31.784 8.419 11.614 1.00 0.00 H new ATOM 0 HA GLU A 23 31.346 6.124 11.911 1.00 0.00 H new ATOM 0 HB2 GLU A 23 33.911 7.052 13.081 1.00 0.00 H new ATOM 0 HB3 GLU A 23 33.366 5.586 13.869 1.00 0.00 H new ATOM 0 HG2 GLU A 23 33.183 5.664 10.857 1.00 0.00 H new ATOM 0 HG3 GLU A 23 34.788 5.538 11.551 1.00 0.00 H new ATOM 282 N GLU A 24 29.662 6.463 13.910 1.00 0.00 N ATOM 283 CA GLU A 24 28.775 6.115 15.061 1.00 0.00 C ATOM 284 C GLU A 24 28.454 4.616 15.038 1.00 0.00 C ATOM 285 O GLU A 24 28.721 3.892 15.978 1.00 0.00 O ATOM 286 CB GLU A 24 27.509 6.958 14.860 1.00 0.00 C ATOM 287 CG GLU A 24 27.049 7.544 16.199 1.00 0.00 C ATOM 288 CD GLU A 24 26.320 8.863 15.960 1.00 0.00 C ATOM 289 OE1 GLU A 24 25.390 8.874 15.168 1.00 0.00 O ATOM 290 OE2 GLU A 24 26.690 9.841 16.580 1.00 0.00 O ATOM 0 H GLU A 24 29.188 6.873 13.105 1.00 0.00 H new ATOM 0 HA GLU A 24 29.239 6.321 16.026 1.00 0.00 H new ATOM 0 HB2 GLU A 24 27.707 7.762 14.151 1.00 0.00 H new ATOM 0 HB3 GLU A 24 26.717 6.343 14.432 1.00 0.00 H new ATOM 0 HG2 GLU A 24 26.390 6.840 16.708 1.00 0.00 H new ATOM 0 HG3 GLU A 24 27.908 7.705 16.851 1.00 0.00 H new ATOM 297 N ASP A 25 27.889 4.151 13.954 1.00 0.00 N ATOM 298 CA ASP A 25 27.551 2.707 13.816 1.00 0.00 C ATOM 299 C ASP A 25 27.379 2.379 12.329 1.00 0.00 C ATOM 300 O ASP A 25 27.451 3.256 11.479 1.00 0.00 O ATOM 301 CB ASP A 25 26.228 2.511 14.564 1.00 0.00 C ATOM 302 CG ASP A 25 26.159 1.092 15.129 1.00 0.00 C ATOM 303 OD1 ASP A 25 26.115 0.158 14.346 1.00 0.00 O ATOM 304 OD2 ASP A 25 26.137 0.958 16.340 1.00 0.00 O ATOM 0 H ASP A 25 27.644 4.723 13.146 1.00 0.00 H new ATOM 0 HA ASP A 25 28.327 2.057 14.220 1.00 0.00 H new ATOM 0 HB2 ASP A 25 26.145 3.238 15.371 1.00 0.00 H new ATOM 0 HB3 ASP A 25 25.389 2.685 13.890 1.00 0.00 H new ATOM 309 N GLY A 26 27.143 1.136 12.009 1.00 0.00 N ATOM 310 CA GLY A 26 26.957 0.741 10.581 1.00 0.00 C ATOM 311 C GLY A 26 28.237 1.036 9.794 1.00 0.00 C ATOM 312 O GLY A 26 28.183 1.487 8.669 1.00 0.00 O ATOM 0 H GLY A 26 27.070 0.371 12.679 1.00 0.00 H new ATOM 0 HA2 GLY A 26 26.714 -0.320 10.515 1.00 0.00 H new ATOM 0 HA3 GLY A 26 26.119 1.287 10.149 1.00 0.00 H new ATOM 316 N GLY A 27 29.380 0.786 10.376 1.00 0.00 N ATOM 317 CA GLY A 27 30.667 1.052 9.659 1.00 0.00 C ATOM 318 C GLY A 27 30.714 0.253 8.343 1.00 0.00 C ATOM 319 O GLY A 27 31.322 0.678 7.375 1.00 0.00 O ATOM 0 H GLY A 27 29.481 0.409 11.318 1.00 0.00 H new ATOM 0 HA2 GLY A 27 30.763 2.118 9.450 1.00 0.00 H new ATOM 0 HA3 GLY A 27 31.509 0.774 10.292 1.00 0.00 H new ATOM 323 N SER A 28 30.071 -0.889 8.297 1.00 0.00 N ATOM 324 CA SER A 28 30.067 -1.710 7.042 1.00 0.00 C ATOM 325 C SER A 28 29.047 -1.126 6.049 1.00 0.00 C ATOM 326 O SER A 28 28.200 -0.335 6.426 1.00 0.00 O ATOM 327 CB SER A 28 29.637 -3.114 7.483 1.00 0.00 C ATOM 328 OG SER A 28 30.147 -3.392 8.789 1.00 0.00 O ATOM 0 H SER A 28 29.547 -1.290 9.075 1.00 0.00 H new ATOM 0 HA SER A 28 31.038 -1.722 6.547 1.00 0.00 H new ATOM 0 HB2 SER A 28 28.549 -3.187 7.485 1.00 0.00 H new ATOM 0 HB3 SER A 28 30.005 -3.856 6.774 1.00 0.00 H new ATOM 0 HG SER A 28 29.867 -4.290 9.065 1.00 0.00 H new ATOM 334 N PRO A 29 29.161 -1.517 4.806 1.00 0.00 N ATOM 335 CA PRO A 29 28.227 -1.007 3.763 1.00 0.00 C ATOM 336 C PRO A 29 26.813 -1.576 3.966 1.00 0.00 C ATOM 337 O PRO A 29 26.334 -2.377 3.184 1.00 0.00 O ATOM 338 CB PRO A 29 28.855 -1.503 2.459 1.00 0.00 C ATOM 339 CG PRO A 29 29.671 -2.698 2.847 1.00 0.00 C ATOM 340 CD PRO A 29 30.141 -2.465 4.257 1.00 0.00 C ATOM 0 HA PRO A 29 28.104 0.076 3.784 1.00 0.00 H new ATOM 0 HB2 PRO A 29 28.090 -1.768 1.729 1.00 0.00 H new ATOM 0 HB3 PRO A 29 29.477 -0.733 2.003 1.00 0.00 H new ATOM 0 HG2 PRO A 29 29.076 -3.609 2.784 1.00 0.00 H new ATOM 0 HG3 PRO A 29 30.518 -2.823 2.173 1.00 0.00 H new ATOM 0 HD2 PRO A 29 30.163 -3.393 4.829 1.00 0.00 H new ATOM 0 HD3 PRO A 29 31.150 -2.053 4.279 1.00 0.00 H new ATOM 348 N ALA A 30 26.144 -1.168 5.016 1.00 0.00 N ATOM 349 CA ALA A 30 24.767 -1.677 5.279 1.00 0.00 C ATOM 350 C ALA A 30 23.719 -0.660 4.811 1.00 0.00 C ATOM 351 O ALA A 30 22.703 -1.026 4.253 1.00 0.00 O ATOM 352 CB ALA A 30 24.691 -1.868 6.794 1.00 0.00 C ATOM 0 H ALA A 30 26.496 -0.502 5.704 1.00 0.00 H new ATOM 0 HA ALA A 30 24.567 -2.604 4.742 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.704 -2.242 7.065 1.00 0.00 H new ATOM 0 HB2 ALA A 30 25.449 -2.585 7.109 1.00 0.00 H new ATOM 0 HB3 ALA A 30 24.866 -0.913 7.290 1.00 0.00 H new ATOM 358 N GLU A 31 23.959 0.610 5.034 1.00 0.00 N ATOM 359 CA GLU A 31 22.976 1.651 4.608 1.00 0.00 C ATOM 360 C GLU A 31 23.092 1.940 3.096 1.00 0.00 C ATOM 361 O GLU A 31 22.264 2.624 2.528 1.00 0.00 O ATOM 362 CB GLU A 31 23.349 2.896 5.432 1.00 0.00 C ATOM 363 CG GLU A 31 22.100 3.753 5.676 1.00 0.00 C ATOM 364 CD GLU A 31 22.243 4.548 6.981 1.00 0.00 C ATOM 365 OE1 GLU A 31 23.343 4.985 7.282 1.00 0.00 O ATOM 366 OE2 GLU A 31 21.246 4.713 7.658 1.00 0.00 O ATOM 0 H GLU A 31 24.796 0.969 5.494 1.00 0.00 H new ATOM 0 HA GLU A 31 21.946 1.335 4.776 1.00 0.00 H new ATOM 0 HB2 GLU A 31 23.786 2.595 6.384 1.00 0.00 H new ATOM 0 HB3 GLU A 31 24.104 3.479 4.905 1.00 0.00 H new ATOM 0 HG2 GLU A 31 21.952 4.437 4.840 1.00 0.00 H new ATOM 0 HG3 GLU A 31 21.218 3.115 5.726 1.00 0.00 H new ATOM 373 N GLY A 32 24.106 1.425 2.441 1.00 0.00 N ATOM 374 CA GLY A 32 24.256 1.685 0.974 1.00 0.00 C ATOM 375 C GLY A 32 23.221 0.888 0.190 1.00 0.00 C ATOM 376 O GLY A 32 22.666 1.365 -0.779 1.00 0.00 O ATOM 0 H GLY A 32 24.831 0.840 2.856 1.00 0.00 H new ATOM 0 HA2 GLY A 32 24.136 2.749 0.772 1.00 0.00 H new ATOM 0 HA3 GLY A 32 25.260 1.410 0.649 1.00 0.00 H new ATOM 380 N CYS A 33 22.954 -0.317 0.603 1.00 0.00 N ATOM 381 CA CYS A 33 21.945 -1.143 -0.119 1.00 0.00 C ATOM 382 C CYS A 33 20.900 -1.669 0.865 1.00 0.00 C ATOM 383 O CYS A 33 21.074 -2.701 1.485 1.00 0.00 O ATOM 384 CB CYS A 33 22.711 -2.306 -0.770 1.00 0.00 C ATOM 385 SG CYS A 33 24.148 -2.772 0.239 1.00 0.00 S ATOM 0 H CYS A 33 23.389 -0.767 1.408 1.00 0.00 H new ATOM 0 HA CYS A 33 21.419 -0.558 -0.873 1.00 0.00 H new ATOM 0 HB2 CYS A 33 22.049 -3.164 -0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 33 23.039 -2.018 -1.769 1.00 0.00 H new ATOM 390 N ALA A 34 19.810 -0.960 1.003 1.00 0.00 N ATOM 391 CA ALA A 34 18.728 -1.401 1.935 1.00 0.00 C ATOM 392 C ALA A 34 17.406 -1.544 1.163 1.00 0.00 C ATOM 393 O ALA A 34 16.338 -1.264 1.683 1.00 0.00 O ATOM 394 CB ALA A 34 18.630 -0.296 2.992 1.00 0.00 C ATOM 0 H ALA A 34 19.621 -0.089 0.507 1.00 0.00 H new ATOM 0 HA ALA A 34 18.937 -2.368 2.392 1.00 0.00 H new ATOM 0 HB1 ALA A 34 17.854 -0.550 3.713 1.00 0.00 H new ATOM 0 HB2 ALA A 34 19.586 -0.199 3.507 1.00 0.00 H new ATOM 0 HB3 ALA A 34 18.381 0.649 2.509 1.00 0.00 H new ATOM 400 N GLU A 35 17.481 -1.978 -0.075 1.00 0.00 N ATOM 401 CA GLU A 35 16.240 -2.143 -0.904 1.00 0.00 C ATOM 402 C GLU A 35 15.520 -3.441 -0.511 1.00 0.00 C ATOM 403 O GLU A 35 15.509 -3.828 0.643 1.00 0.00 O ATOM 404 CB GLU A 35 16.729 -2.206 -2.366 1.00 0.00 C ATOM 405 CG GLU A 35 17.620 -0.998 -2.682 1.00 0.00 C ATOM 406 CD GLU A 35 19.062 -1.470 -2.842 1.00 0.00 C ATOM 407 OE1 GLU A 35 19.676 -1.780 -1.841 1.00 0.00 O ATOM 408 OE2 GLU A 35 19.533 -1.510 -3.969 1.00 0.00 O ATOM 0 H GLU A 35 18.350 -2.226 -0.548 1.00 0.00 H new ATOM 0 HA GLU A 35 15.532 -1.328 -0.757 1.00 0.00 H new ATOM 0 HB2 GLU A 35 17.284 -3.129 -2.531 1.00 0.00 H new ATOM 0 HB3 GLU A 35 15.874 -2.223 -3.042 1.00 0.00 H new ATOM 0 HG2 GLU A 35 17.281 -0.509 -3.595 1.00 0.00 H new ATOM 0 HG3 GLU A 35 17.552 -0.261 -1.882 1.00 0.00 H new ATOM 415 N ALA A 36 14.918 -4.116 -1.453 1.00 0.00 N ATOM 416 CA ALA A 36 14.202 -5.381 -1.118 1.00 0.00 C ATOM 417 C ALA A 36 15.215 -6.514 -0.920 1.00 0.00 C ATOM 418 O ALA A 36 14.960 -7.460 -0.204 1.00 0.00 O ATOM 419 CB ALA A 36 13.287 -5.673 -2.311 1.00 0.00 C ATOM 0 H ALA A 36 14.891 -3.848 -2.437 1.00 0.00 H new ATOM 0 HA ALA A 36 13.628 -5.295 -0.195 1.00 0.00 H new ATOM 0 HB1 ALA A 36 12.731 -6.593 -2.127 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.588 -4.847 -2.444 1.00 0.00 H new ATOM 0 HB3 ALA A 36 13.889 -5.787 -3.212 1.00 0.00 H new ATOM 425 N GLU A 37 16.368 -6.416 -1.534 1.00 0.00 N ATOM 426 CA GLU A 37 17.402 -7.484 -1.360 1.00 0.00 C ATOM 427 C GLU A 37 18.452 -7.040 -0.334 1.00 0.00 C ATOM 428 O GLU A 37 18.908 -7.821 0.479 1.00 0.00 O ATOM 429 CB GLU A 37 18.033 -7.689 -2.738 1.00 0.00 C ATOM 430 CG GLU A 37 18.427 -9.167 -2.903 1.00 0.00 C ATOM 431 CD GLU A 37 19.242 -9.337 -4.182 1.00 0.00 C ATOM 432 OE1 GLU A 37 18.654 -9.317 -5.247 1.00 0.00 O ATOM 433 OE2 GLU A 37 20.442 -9.491 -4.078 1.00 0.00 O ATOM 0 H GLU A 37 16.638 -5.646 -2.146 1.00 0.00 H new ATOM 0 HA GLU A 37 16.968 -8.412 -0.988 1.00 0.00 H new ATOM 0 HB2 GLU A 37 17.330 -7.399 -3.519 1.00 0.00 H new ATOM 0 HB3 GLU A 37 18.911 -7.052 -2.847 1.00 0.00 H new ATOM 0 HG2 GLU A 37 19.008 -9.498 -2.042 1.00 0.00 H new ATOM 0 HG3 GLU A 37 17.534 -9.790 -2.943 1.00 0.00 H new ATOM 440 N GLY A 38 18.839 -5.791 -0.372 1.00 0.00 N ATOM 441 CA GLY A 38 19.856 -5.289 0.590 1.00 0.00 C ATOM 442 C GLY A 38 21.249 -5.663 0.094 1.00 0.00 C ATOM 443 O GLY A 38 21.649 -5.273 -0.982 1.00 0.00 O ATOM 0 H GLY A 38 18.490 -5.096 -1.033 1.00 0.00 H new ATOM 0 HA2 GLY A 38 19.773 -4.207 0.693 1.00 0.00 H new ATOM 0 HA3 GLY A 38 19.682 -5.717 1.577 1.00 0.00 H new ATOM 447 N CYS A 39 21.983 -6.428 0.861 1.00 0.00 N ATOM 448 CA CYS A 39 23.354 -6.837 0.427 1.00 0.00 C ATOM 449 C CYS A 39 23.734 -8.180 1.065 1.00 0.00 C ATOM 450 O CYS A 39 24.836 -8.357 1.553 1.00 0.00 O ATOM 451 CB CYS A 39 24.277 -5.721 0.932 1.00 0.00 C ATOM 452 SG CYS A 39 24.674 -4.603 -0.439 1.00 0.00 S ATOM 0 H CYS A 39 21.692 -6.788 1.770 1.00 0.00 H new ATOM 0 HA CYS A 39 23.425 -6.968 -0.653 1.00 0.00 H new ATOM 0 HB2 CYS A 39 23.792 -5.169 1.737 1.00 0.00 H new ATOM 0 HB3 CYS A 39 25.191 -6.148 1.344 1.00 0.00 H new ATOM 457 N LEU A 40 22.828 -9.128 1.077 1.00 0.00 N ATOM 458 CA LEU A 40 23.133 -10.453 1.693 1.00 0.00 C ATOM 459 C LEU A 40 23.660 -11.434 0.638 1.00 0.00 C ATOM 460 O LEU A 40 23.160 -11.496 -0.474 1.00 0.00 O ATOM 461 CB LEU A 40 21.803 -10.947 2.272 1.00 0.00 C ATOM 462 CG LEU A 40 21.440 -10.125 3.512 1.00 0.00 C ATOM 463 CD1 LEU A 40 20.072 -10.561 4.030 1.00 0.00 C ATOM 464 CD2 LEU A 40 22.486 -10.353 4.604 1.00 0.00 C ATOM 0 H LEU A 40 21.890 -9.039 0.686 1.00 0.00 H new ATOM 0 HA LEU A 40 23.905 -10.374 2.458 1.00 0.00 H new ATOM 0 HB2 LEU A 40 21.015 -10.860 1.524 1.00 0.00 H new ATOM 0 HB3 LEU A 40 21.879 -12.002 2.534 1.00 0.00 H new ATOM 0 HG LEU A 40 21.413 -9.068 3.247 1.00 0.00 H new ATOM 0 HD11 LEU A 40 19.814 -9.976 4.913 1.00 0.00 H new ATOM 0 HD12 LEU A 40 19.322 -10.400 3.256 1.00 0.00 H new ATOM 0 HD13 LEU A 40 20.102 -11.619 4.292 1.00 0.00 H new ATOM 0 HD21 LEU A 40 22.226 -9.767 5.485 1.00 0.00 H new ATOM 0 HD22 LEU A 40 22.513 -11.411 4.866 1.00 0.00 H new ATOM 0 HD23 LEU A 40 23.466 -10.044 4.240 1.00 0.00 H new