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 Set 1.1: A 10 GLN : amide:sc= -0.419 X(o=-1.1,f=-0.73) USER MOD Set 1.2: A 13 GLN : amide:sc= -0.687 K(o=-1.1,f=-2.8) USER MOD Single : A 28 SER OG : rot -135:sc= 0.715 USER MOD ----------------------------------------------------------------- ATOM 66 N CYS A 5 30.249 40.047 -12.779 1.00 0.00 N ATOM 67 CA CYS A 5 28.886 40.143 -12.172 1.00 0.00 C ATOM 68 C CYS A 5 28.625 38.921 -11.278 1.00 0.00 C ATOM 69 O CYS A 5 28.621 37.802 -11.755 1.00 0.00 O ATOM 70 CB CYS A 5 27.921 40.177 -13.362 1.00 0.00 C ATOM 71 SG CYS A 5 26.300 39.530 -12.869 1.00 0.00 S ATOM 0 HA CYS A 5 28.768 41.024 -11.540 1.00 0.00 H new ATOM 0 HB2 CYS A 5 27.818 41.199 -13.727 1.00 0.00 H new ATOM 0 HB3 CYS A 5 28.323 39.584 -14.183 1.00 0.00 H new ATOM 76 N PRO A 6 28.428 39.171 -10.004 1.00 0.00 N ATOM 77 CA PRO A 6 28.171 38.072 -9.047 1.00 0.00 C ATOM 78 C PRO A 6 26.688 37.658 -9.081 1.00 0.00 C ATOM 79 O PRO A 6 25.815 38.463 -9.349 1.00 0.00 O ATOM 80 CB PRO A 6 28.527 38.688 -7.699 1.00 0.00 C ATOM 81 CG PRO A 6 28.354 40.160 -7.868 1.00 0.00 C ATOM 82 CD PRO A 6 28.435 40.478 -9.342 1.00 0.00 C ATOM 0 HA PRO A 6 28.742 37.170 -9.268 1.00 0.00 H new ATOM 0 HB2 PRO A 6 27.879 38.306 -6.911 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.551 38.444 -7.416 1.00 0.00 H new ATOM 0 HG2 PRO A 6 27.394 40.479 -7.462 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.127 40.699 -7.320 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.591 41.089 -9.662 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.341 41.037 -9.578 1.00 0.00 H new ATOM 90 N GLY A 7 26.394 36.417 -8.801 1.00 0.00 N ATOM 91 CA GLY A 7 24.969 35.957 -8.805 1.00 0.00 C ATOM 92 C GLY A 7 24.563 35.491 -10.209 1.00 0.00 C ATOM 93 O GLY A 7 23.958 34.447 -10.369 1.00 0.00 O ATOM 0 H GLY A 7 27.079 35.698 -8.569 1.00 0.00 H new ATOM 0 HA2 GLY A 7 24.841 35.142 -8.093 1.00 0.00 H new ATOM 0 HA3 GLY A 7 24.317 36.768 -8.481 1.00 0.00 H new ATOM 97 N CYS A 8 24.877 36.252 -11.227 1.00 0.00 N ATOM 98 CA CYS A 8 24.493 35.841 -12.613 1.00 0.00 C ATOM 99 C CYS A 8 25.475 34.789 -13.154 1.00 0.00 C ATOM 100 O CYS A 8 26.342 34.313 -12.445 1.00 0.00 O ATOM 101 CB CYS A 8 24.544 37.129 -13.445 1.00 0.00 C ATOM 102 SG CYS A 8 26.261 37.666 -13.649 1.00 0.00 S ATOM 0 H CYS A 8 25.380 37.137 -11.160 1.00 0.00 H new ATOM 0 HA CYS A 8 23.504 35.383 -12.648 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.089 36.960 -14.421 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.965 37.912 -12.955 1.00 0.00 H new ATOM 107 N GLY A 9 25.337 34.415 -14.399 1.00 0.00 N ATOM 108 CA GLY A 9 26.250 33.387 -14.984 1.00 0.00 C ATOM 109 C GLY A 9 25.407 32.303 -15.657 1.00 0.00 C ATOM 110 O GLY A 9 24.717 32.565 -16.621 1.00 0.00 O ATOM 0 H GLY A 9 24.630 34.778 -15.038 1.00 0.00 H new ATOM 0 HA2 GLY A 9 26.921 33.847 -15.709 1.00 0.00 H new ATOM 0 HA3 GLY A 9 26.874 32.950 -14.205 1.00 0.00 H new ATOM 114 N GLN A 10 25.440 31.095 -15.148 1.00 0.00 N ATOM 115 CA GLN A 10 24.624 29.999 -15.752 1.00 0.00 C ATOM 116 C GLN A 10 24.518 28.809 -14.784 1.00 0.00 C ATOM 117 O GLN A 10 23.491 28.599 -14.169 1.00 0.00 O ATOM 118 CB GLN A 10 25.357 29.603 -17.046 1.00 0.00 C ATOM 119 CG GLN A 10 24.567 28.511 -17.778 1.00 0.00 C ATOM 120 CD GLN A 10 23.351 29.128 -18.474 1.00 0.00 C ATOM 121 OE1 GLN A 10 23.410 29.452 -19.642 1.00 0.00 O ATOM 122 NE2 GLN A 10 22.244 29.303 -17.808 1.00 0.00 N ATOM 0 H GLN A 10 25.998 30.822 -14.339 1.00 0.00 H new ATOM 0 HA GLN A 10 23.602 30.318 -15.959 1.00 0.00 H new ATOM 0 HB2 GLN A 10 25.473 30.475 -17.690 1.00 0.00 H new ATOM 0 HB3 GLN A 10 26.359 29.244 -16.812 1.00 0.00 H new ATOM 0 HG2 GLN A 10 25.205 28.017 -18.511 1.00 0.00 H new ATOM 0 HG3 GLN A 10 24.244 27.747 -17.071 1.00 0.00 H new ATOM 0 HE21 GLN A 10 22.191 29.032 -16.826 1.00 0.00 H new ATOM 0 HE22 GLN A 10 21.431 29.711 -18.269 1.00 0.00 H new ATOM 131 N GLY A 11 25.566 28.029 -14.647 1.00 0.00 N ATOM 132 CA GLY A 11 25.525 26.847 -13.728 1.00 0.00 C ATOM 133 C GLY A 11 25.146 27.272 -12.302 1.00 0.00 C ATOM 134 O GLY A 11 24.614 26.487 -11.542 1.00 0.00 O ATOM 0 H GLY A 11 26.452 28.162 -15.135 1.00 0.00 H new ATOM 0 HA2 GLY A 11 24.803 26.119 -14.098 1.00 0.00 H new ATOM 0 HA3 GLY A 11 26.498 26.355 -13.718 1.00 0.00 H new ATOM 138 N VAL A 12 25.417 28.499 -11.930 1.00 0.00 N ATOM 139 CA VAL A 12 25.067 28.953 -10.549 1.00 0.00 C ATOM 140 C VAL A 12 23.640 29.516 -10.521 1.00 0.00 C ATOM 141 O VAL A 12 22.820 29.103 -9.724 1.00 0.00 O ATOM 142 CB VAL A 12 26.093 30.047 -10.211 1.00 0.00 C ATOM 143 CG1 VAL A 12 25.932 30.468 -8.747 1.00 0.00 C ATOM 144 CG2 VAL A 12 27.513 29.511 -10.418 1.00 0.00 C ATOM 0 H VAL A 12 25.863 29.202 -12.519 1.00 0.00 H new ATOM 0 HA VAL A 12 25.097 28.137 -9.827 1.00 0.00 H new ATOM 0 HB VAL A 12 25.925 30.903 -10.865 1.00 0.00 H new ATOM 0 HG11 VAL A 12 26.660 31.244 -8.509 1.00 0.00 H new ATOM 0 HG12 VAL A 12 24.925 30.854 -8.588 1.00 0.00 H new ATOM 0 HG13 VAL A 12 26.096 29.606 -8.100 1.00 0.00 H new ATOM 0 HG21 VAL A 12 28.235 30.291 -10.177 1.00 0.00 H new ATOM 0 HG22 VAL A 12 27.676 28.652 -9.767 1.00 0.00 H new ATOM 0 HG23 VAL A 12 27.640 29.208 -11.457 1.00 0.00 H new ATOM 154 N GLN A 13 23.344 30.463 -11.374 1.00 0.00 N ATOM 155 CA GLN A 13 21.971 31.070 -11.389 1.00 0.00 C ATOM 156 C GLN A 13 20.901 30.064 -11.846 1.00 0.00 C ATOM 157 O GLN A 13 19.771 30.124 -11.409 1.00 0.00 O ATOM 158 CB GLN A 13 22.041 32.267 -12.357 1.00 0.00 C ATOM 159 CG GLN A 13 22.685 31.855 -13.691 1.00 0.00 C ATOM 160 CD GLN A 13 21.670 32.004 -14.827 1.00 0.00 C ATOM 161 OE1 GLN A 13 21.440 31.076 -15.567 1.00 0.00 O ATOM 162 NE2 GLN A 13 21.053 33.140 -15.001 1.00 0.00 N ATOM 0 H GLN A 13 23.992 30.845 -12.063 1.00 0.00 H new ATOM 0 HA GLN A 13 21.681 31.379 -10.385 1.00 0.00 H new ATOM 0 HB2 GLN A 13 21.038 32.654 -12.537 1.00 0.00 H new ATOM 0 HB3 GLN A 13 22.617 33.074 -11.904 1.00 0.00 H new ATOM 0 HG2 GLN A 13 23.560 32.475 -13.889 1.00 0.00 H new ATOM 0 HG3 GLN A 13 23.032 30.823 -13.634 1.00 0.00 H new ATOM 0 HE21 GLN A 13 21.245 33.925 -14.379 1.00 0.00 H new ATOM 0 HE22 GLN A 13 20.379 33.243 -15.759 1.00 0.00 H new ATOM 171 N ALA A 14 21.238 29.147 -12.718 1.00 0.00 N ATOM 172 CA ALA A 14 20.221 28.157 -13.191 1.00 0.00 C ATOM 173 C ALA A 14 20.851 26.770 -13.348 1.00 0.00 C ATOM 174 O ALA A 14 20.737 26.141 -14.383 1.00 0.00 O ATOM 175 CB ALA A 14 19.742 28.689 -14.547 1.00 0.00 C ATOM 0 H ALA A 14 22.169 29.041 -13.122 1.00 0.00 H new ATOM 0 HA ALA A 14 19.399 28.048 -12.483 1.00 0.00 H new ATOM 0 HB1 ALA A 14 18.992 28.014 -14.958 1.00 0.00 H new ATOM 0 HB2 ALA A 14 19.306 29.679 -14.416 1.00 0.00 H new ATOM 0 HB3 ALA A 14 20.587 28.753 -15.232 1.00 0.00 H new ATOM 181 N GLY A 15 21.511 26.288 -12.328 1.00 0.00 N ATOM 182 CA GLY A 15 22.147 24.940 -12.415 1.00 0.00 C ATOM 183 C GLY A 15 22.223 24.310 -11.021 1.00 0.00 C ATOM 184 O GLY A 15 21.359 23.554 -10.627 1.00 0.00 O ATOM 0 H GLY A 15 21.637 26.770 -11.438 1.00 0.00 H new ATOM 0 HA2 GLY A 15 21.571 24.299 -13.083 1.00 0.00 H new ATOM 0 HA3 GLY A 15 23.147 25.027 -12.840 1.00 0.00 H new ATOM 188 N CYS A 16 23.249 24.615 -10.272 1.00 0.00 N ATOM 189 CA CYS A 16 23.379 24.029 -8.902 1.00 0.00 C ATOM 190 C CYS A 16 23.165 25.106 -7.838 1.00 0.00 C ATOM 191 O CYS A 16 24.084 25.841 -7.512 1.00 0.00 O ATOM 192 CB CYS A 16 24.805 23.485 -8.826 1.00 0.00 C ATOM 193 SG CYS A 16 25.100 22.346 -10.204 1.00 0.00 S ATOM 0 H CYS A 16 24.003 25.244 -10.548 1.00 0.00 H new ATOM 0 HA CYS A 16 22.637 23.251 -8.723 1.00 0.00 H new ATOM 0 HB2 CYS A 16 25.520 24.307 -8.862 1.00 0.00 H new ATOM 0 HB3 CYS A 16 24.958 22.970 -7.877 1.00 0.00 H new ATOM 198 N PRO A 17 21.954 25.160 -7.324 1.00 0.00 N ATOM 199 CA PRO A 17 21.611 26.160 -6.272 1.00 0.00 C ATOM 200 C PRO A 17 22.266 25.776 -4.932 1.00 0.00 C ATOM 201 O PRO A 17 21.594 25.436 -3.973 1.00 0.00 O ATOM 202 CB PRO A 17 20.085 26.080 -6.187 1.00 0.00 C ATOM 203 CG PRO A 17 19.732 24.711 -6.676 1.00 0.00 C ATOM 204 CD PRO A 17 20.795 24.305 -7.666 1.00 0.00 C ATOM 0 HA PRO A 17 21.965 27.166 -6.500 1.00 0.00 H new ATOM 0 HB2 PRO A 17 19.740 26.233 -5.165 1.00 0.00 H new ATOM 0 HB3 PRO A 17 19.616 26.849 -6.800 1.00 0.00 H new ATOM 0 HG2 PRO A 17 19.689 24.005 -5.847 1.00 0.00 H new ATOM 0 HG3 PRO A 17 18.748 24.712 -7.146 1.00 0.00 H new ATOM 0 HD2 PRO A 17 21.040 23.247 -7.576 1.00 0.00 H new ATOM 0 HD3 PRO A 17 20.467 24.470 -8.692 1.00 0.00 H new ATOM 212 N GLY A 18 23.567 25.820 -4.865 1.00 0.00 N ATOM 213 CA GLY A 18 24.271 25.451 -3.599 1.00 0.00 C ATOM 214 C GLY A 18 25.264 24.324 -3.884 1.00 0.00 C ATOM 215 O GLY A 18 26.421 24.398 -3.517 1.00 0.00 O ATOM 0 H GLY A 18 24.178 26.096 -5.634 1.00 0.00 H new ATOM 0 HA2 GLY A 18 24.793 26.318 -3.194 1.00 0.00 H new ATOM 0 HA3 GLY A 18 23.549 25.134 -2.847 1.00 0.00 H new ATOM 219 N GLY A 19 24.826 23.281 -4.538 1.00 0.00 N ATOM 220 CA GLY A 19 25.743 22.149 -4.848 1.00 0.00 C ATOM 221 C GLY A 19 24.960 21.062 -5.577 1.00 0.00 C ATOM 222 O GLY A 19 23.870 20.707 -5.183 1.00 0.00 O ATOM 0 H GLY A 19 23.869 23.165 -4.871 1.00 0.00 H new ATOM 0 HA2 GLY A 19 26.572 22.494 -5.466 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.174 21.751 -3.929 1.00 0.00 H new ATOM 226 N CYS A 20 25.504 20.530 -6.637 1.00 0.00 N ATOM 227 CA CYS A 20 24.780 19.458 -7.396 1.00 0.00 C ATOM 228 C CYS A 20 25.180 18.068 -6.883 1.00 0.00 C ATOM 229 O CYS A 20 25.226 17.116 -7.636 1.00 0.00 O ATOM 230 CB CYS A 20 25.212 19.632 -8.858 1.00 0.00 C ATOM 231 SG CYS A 20 24.028 20.708 -9.709 1.00 0.00 S ATOM 0 H CYS A 20 26.416 20.787 -7.014 1.00 0.00 H new ATOM 0 HA CYS A 20 23.700 19.540 -7.277 1.00 0.00 H new ATOM 0 HB2 CYS A 20 26.212 20.064 -8.905 1.00 0.00 H new ATOM 0 HB3 CYS A 20 25.260 18.662 -9.353 1.00 0.00 H new ATOM 236 N VAL A 21 25.467 17.935 -5.609 1.00 0.00 N ATOM 237 CA VAL A 21 25.864 16.597 -5.069 1.00 0.00 C ATOM 238 C VAL A 21 25.228 16.360 -3.691 1.00 0.00 C ATOM 239 O VAL A 21 25.910 16.080 -2.724 1.00 0.00 O ATOM 240 CB VAL A 21 27.401 16.635 -4.961 1.00 0.00 C ATOM 241 CG1 VAL A 21 27.938 15.218 -4.747 1.00 0.00 C ATOM 242 CG2 VAL A 21 28.011 17.203 -6.247 1.00 0.00 C ATOM 0 H VAL A 21 25.444 18.691 -4.924 1.00 0.00 H new ATOM 0 HA VAL A 21 25.526 15.785 -5.713 1.00 0.00 H new ATOM 0 HB VAL A 21 27.673 17.270 -4.118 1.00 0.00 H new ATOM 0 HG11 VAL A 21 29.025 15.248 -4.671 1.00 0.00 H new ATOM 0 HG12 VAL A 21 27.521 14.806 -3.828 1.00 0.00 H new ATOM 0 HG13 VAL A 21 27.651 14.589 -5.589 1.00 0.00 H new ATOM 0 HG21 VAL A 21 29.097 17.224 -6.156 1.00 0.00 H new ATOM 0 HG22 VAL A 21 27.729 16.574 -7.092 1.00 0.00 H new ATOM 0 HG23 VAL A 21 27.641 18.215 -6.409 1.00 0.00 H new ATOM 252 N GLU A 22 23.927 16.452 -3.597 1.00 0.00 N ATOM 253 CA GLU A 22 23.248 16.209 -2.286 1.00 0.00 C ATOM 254 C GLU A 22 22.919 14.709 -2.154 1.00 0.00 C ATOM 255 O GLU A 22 21.808 14.329 -1.831 1.00 0.00 O ATOM 256 CB GLU A 22 21.970 17.060 -2.327 1.00 0.00 C ATOM 257 CG GLU A 22 21.624 17.538 -0.909 1.00 0.00 C ATOM 258 CD GLU A 22 20.748 18.793 -0.976 1.00 0.00 C ATOM 259 OE1 GLU A 22 19.751 18.762 -1.675 1.00 0.00 O ATOM 260 OE2 GLU A 22 21.089 19.760 -0.320 1.00 0.00 O ATOM 0 H GLU A 22 23.304 16.685 -4.370 1.00 0.00 H new ATOM 0 HA GLU A 22 23.867 16.478 -1.430 1.00 0.00 H new ATOM 0 HB2 GLU A 22 22.112 17.917 -2.986 1.00 0.00 H new ATOM 0 HB3 GLU A 22 21.145 16.477 -2.736 1.00 0.00 H new ATOM 0 HG2 GLU A 22 21.102 16.749 -0.368 1.00 0.00 H new ATOM 0 HG3 GLU A 22 22.538 17.752 -0.356 1.00 0.00 H new ATOM 267 N GLU A 23 23.895 13.861 -2.410 1.00 0.00 N ATOM 268 CA GLU A 23 23.683 12.378 -2.323 1.00 0.00 C ATOM 269 C GLU A 23 22.559 11.937 -3.283 1.00 0.00 C ATOM 270 O GLU A 23 22.136 12.686 -4.144 1.00 0.00 O ATOM 271 CB GLU A 23 23.316 12.103 -0.855 1.00 0.00 C ATOM 272 CG GLU A 23 24.600 11.959 -0.030 1.00 0.00 C ATOM 273 CD GLU A 23 24.304 12.230 1.439 1.00 0.00 C ATOM 274 OE1 GLU A 23 24.213 13.386 1.800 1.00 0.00 O ATOM 275 OE2 GLU A 23 24.180 11.273 2.183 1.00 0.00 O ATOM 0 H GLU A 23 24.839 14.139 -2.678 1.00 0.00 H new ATOM 0 HA GLU A 23 24.569 11.816 -2.617 1.00 0.00 H new ATOM 0 HB2 GLU A 23 22.707 12.917 -0.462 1.00 0.00 H new ATOM 0 HB3 GLU A 23 22.719 11.194 -0.782 1.00 0.00 H new ATOM 0 HG2 GLU A 23 25.009 10.955 -0.149 1.00 0.00 H new ATOM 0 HG3 GLU A 23 25.356 12.656 -0.392 1.00 0.00 H new ATOM 282 N GLU A 24 22.088 10.720 -3.156 1.00 0.00 N ATOM 283 CA GLU A 24 21.010 10.227 -4.071 1.00 0.00 C ATOM 284 C GLU A 24 19.673 10.935 -3.791 1.00 0.00 C ATOM 285 O GLU A 24 18.803 10.991 -4.643 1.00 0.00 O ATOM 286 CB GLU A 24 20.895 8.726 -3.788 1.00 0.00 C ATOM 287 CG GLU A 24 22.112 7.988 -4.371 1.00 0.00 C ATOM 288 CD GLU A 24 22.083 8.032 -5.909 1.00 0.00 C ATOM 289 OE1 GLU A 24 21.010 8.185 -6.473 1.00 0.00 O ATOM 290 OE2 GLU A 24 23.138 7.909 -6.501 1.00 0.00 O ATOM 0 H GLU A 24 22.403 10.046 -2.458 1.00 0.00 H new ATOM 0 HA GLU A 24 21.249 10.430 -5.115 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.835 8.553 -2.713 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.977 8.334 -4.226 1.00 0.00 H new ATOM 0 HG2 GLU A 24 23.031 8.445 -4.006 1.00 0.00 H new ATOM 0 HG3 GLU A 24 22.114 6.952 -4.031 1.00 0.00 H new ATOM 297 N ASP A 25 19.503 11.477 -2.610 1.00 0.00 N ATOM 298 CA ASP A 25 18.227 12.183 -2.274 1.00 0.00 C ATOM 299 C ASP A 25 18.522 13.389 -1.369 1.00 0.00 C ATOM 300 O ASP A 25 18.259 14.519 -1.736 1.00 0.00 O ATOM 301 CB ASP A 25 17.367 11.133 -1.554 1.00 0.00 C ATOM 302 CG ASP A 25 16.276 11.822 -0.734 1.00 0.00 C ATOM 303 OD1 ASP A 25 15.358 12.357 -1.333 1.00 0.00 O ATOM 304 OD2 ASP A 25 16.374 11.802 0.480 1.00 0.00 O ATOM 0 H ASP A 25 20.196 11.461 -1.861 1.00 0.00 H new ATOM 0 HA ASP A 25 17.715 12.574 -3.153 1.00 0.00 H new ATOM 0 HB2 ASP A 25 16.915 10.460 -2.282 1.00 0.00 H new ATOM 0 HB3 ASP A 25 17.993 10.524 -0.902 1.00 0.00 H new ATOM 309 N GLY A 26 19.070 13.164 -0.200 1.00 0.00 N ATOM 310 CA GLY A 26 19.381 14.308 0.710 1.00 0.00 C ATOM 311 C GLY A 26 19.833 13.783 2.072 1.00 0.00 C ATOM 312 O GLY A 26 19.052 13.695 2.999 1.00 0.00 O ATOM 0 H GLY A 26 19.314 12.242 0.161 1.00 0.00 H new ATOM 0 HA2 GLY A 26 20.163 14.929 0.273 1.00 0.00 H new ATOM 0 HA3 GLY A 26 18.500 14.939 0.828 1.00 0.00 H new ATOM 316 N GLY A 27 21.090 13.432 2.201 1.00 0.00 N ATOM 317 CA GLY A 27 21.603 12.911 3.506 1.00 0.00 C ATOM 318 C GLY A 27 20.946 11.566 3.823 1.00 0.00 C ATOM 319 O GLY A 27 20.797 11.199 4.973 1.00 0.00 O ATOM 0 H GLY A 27 21.784 13.484 1.456 1.00 0.00 H new ATOM 0 HA2 GLY A 27 22.686 12.795 3.461 1.00 0.00 H new ATOM 0 HA3 GLY A 27 21.392 13.626 4.301 1.00 0.00 H new ATOM 323 N SER A 28 20.551 10.834 2.816 1.00 0.00 N ATOM 324 CA SER A 28 19.895 9.512 3.042 1.00 0.00 C ATOM 325 C SER A 28 20.895 8.376 2.781 1.00 0.00 C ATOM 326 O SER A 28 21.134 8.016 1.642 1.00 0.00 O ATOM 327 CB SER A 28 18.725 9.458 2.039 1.00 0.00 C ATOM 328 OG SER A 28 18.745 10.614 1.200 1.00 0.00 O ATOM 0 H SER A 28 20.656 11.098 1.836 1.00 0.00 H new ATOM 0 HA SER A 28 19.545 9.395 4.068 1.00 0.00 H new ATOM 0 HB2 SER A 28 18.798 8.556 1.431 1.00 0.00 H new ATOM 0 HB3 SER A 28 17.778 9.405 2.576 1.00 0.00 H new ATOM 0 HG SER A 28 17.839 10.980 1.126 1.00 0.00 H new ATOM 334 N PRO A 29 21.456 7.848 3.847 1.00 0.00 N ATOM 335 CA PRO A 29 22.449 6.746 3.720 1.00 0.00 C ATOM 336 C PRO A 29 21.767 5.441 3.281 1.00 0.00 C ATOM 337 O PRO A 29 21.723 4.477 4.020 1.00 0.00 O ATOM 338 CB PRO A 29 23.029 6.624 5.130 1.00 0.00 C ATOM 339 CG PRO A 29 21.972 7.167 6.031 1.00 0.00 C ATOM 340 CD PRO A 29 21.224 8.216 5.251 1.00 0.00 C ATOM 0 HA PRO A 29 23.212 6.943 2.967 1.00 0.00 H new ATOM 0 HB2 PRO A 29 23.260 5.587 5.373 1.00 0.00 H new ATOM 0 HB3 PRO A 29 23.957 7.188 5.225 1.00 0.00 H new ATOM 0 HG2 PRO A 29 21.298 6.374 6.356 1.00 0.00 H new ATOM 0 HG3 PRO A 29 22.415 7.597 6.929 1.00 0.00 H new ATOM 0 HD2 PRO A 29 20.161 8.212 5.494 1.00 0.00 H new ATOM 0 HD3 PRO A 29 21.597 9.217 5.468 1.00 0.00 H new ATOM 348 N ALA A 30 21.244 5.404 2.083 1.00 0.00 N ATOM 349 CA ALA A 30 20.575 4.172 1.589 1.00 0.00 C ATOM 350 C ALA A 30 21.093 3.820 0.189 1.00 0.00 C ATOM 351 O ALA A 30 20.368 3.882 -0.783 1.00 0.00 O ATOM 352 CB ALA A 30 19.080 4.519 1.549 1.00 0.00 C ATOM 0 H ALA A 30 21.254 6.182 1.424 1.00 0.00 H new ATOM 0 HA ALA A 30 20.770 3.308 2.224 1.00 0.00 H new ATOM 0 HB1 ALA A 30 18.516 3.657 1.193 1.00 0.00 H new ATOM 0 HB2 ALA A 30 18.742 4.786 2.550 1.00 0.00 H new ATOM 0 HB3 ALA A 30 18.920 5.361 0.875 1.00 0.00 H new ATOM 358 N GLU A 31 22.346 3.457 0.083 1.00 0.00 N ATOM 359 CA GLU A 31 22.917 3.112 -1.244 1.00 0.00 C ATOM 360 C GLU A 31 23.214 1.607 -1.328 1.00 0.00 C ATOM 361 O GLU A 31 22.576 0.886 -2.060 1.00 0.00 O ATOM 362 CB GLU A 31 24.210 3.940 -1.346 1.00 0.00 C ATOM 363 CG GLU A 31 24.853 3.729 -2.721 1.00 0.00 C ATOM 364 CD GLU A 31 26.364 3.910 -2.612 1.00 0.00 C ATOM 365 OE1 GLU A 31 27.021 2.995 -2.149 1.00 0.00 O ATOM 366 OE2 GLU A 31 26.843 4.959 -2.991 1.00 0.00 O ATOM 0 H GLU A 31 22.997 3.386 0.865 1.00 0.00 H new ATOM 0 HA GLU A 31 22.230 3.333 -2.061 1.00 0.00 H new ATOM 0 HB2 GLU A 31 23.989 4.997 -1.196 1.00 0.00 H new ATOM 0 HB3 GLU A 31 24.905 3.645 -0.560 1.00 0.00 H new ATOM 0 HG2 GLU A 31 24.622 2.731 -3.092 1.00 0.00 H new ATOM 0 HG3 GLU A 31 24.442 4.439 -3.439 1.00 0.00 H new ATOM 373 N GLY A 32 24.181 1.139 -0.589 1.00 0.00 N ATOM 374 CA GLY A 32 24.532 -0.315 -0.624 1.00 0.00 C ATOM 375 C GLY A 32 23.455 -1.134 0.096 1.00 0.00 C ATOM 376 O GLY A 32 23.055 -2.187 -0.366 1.00 0.00 O ATOM 0 H GLY A 32 24.749 1.703 0.043 1.00 0.00 H new ATOM 0 HA2 GLY A 32 24.625 -0.650 -1.657 1.00 0.00 H new ATOM 0 HA3 GLY A 32 25.500 -0.475 -0.149 1.00 0.00 H new ATOM 380 N CYS A 33 22.987 -0.670 1.224 1.00 0.00 N ATOM 381 CA CYS A 33 21.940 -1.429 1.968 1.00 0.00 C ATOM 382 C CYS A 33 20.630 -0.627 1.979 1.00 0.00 C ATOM 383 O CYS A 33 20.303 0.033 2.951 1.00 0.00 O ATOM 384 CB CYS A 33 22.501 -1.596 3.386 1.00 0.00 C ATOM 385 SG CYS A 33 21.900 -3.140 4.133 1.00 0.00 S ATOM 0 H CYS A 33 23.284 0.202 1.662 1.00 0.00 H new ATOM 0 HA CYS A 33 21.715 -2.394 1.515 1.00 0.00 H new ATOM 0 HB2 CYS A 33 23.591 -1.601 3.354 1.00 0.00 H new ATOM 0 HB3 CYS A 33 22.204 -0.748 4.003 1.00 0.00 H new ATOM 390 N ALA A 34 19.887 -0.660 0.904 1.00 0.00 N ATOM 391 CA ALA A 34 18.608 0.113 0.855 1.00 0.00 C ATOM 392 C ALA A 34 17.428 -0.799 0.494 1.00 0.00 C ATOM 393 O ALA A 34 16.379 -0.739 1.109 1.00 0.00 O ATOM 394 CB ALA A 34 18.824 1.164 -0.240 1.00 0.00 C ATOM 0 H ALA A 34 20.109 -1.187 0.059 1.00 0.00 H new ATOM 0 HA ALA A 34 18.369 0.561 1.820 1.00 0.00 H new ATOM 0 HB1 ALA A 34 17.927 1.776 -0.339 1.00 0.00 H new ATOM 0 HB2 ALA A 34 19.669 1.799 0.027 1.00 0.00 H new ATOM 0 HB3 ALA A 34 19.030 0.666 -1.187 1.00 0.00 H new ATOM 400 N GLU A 35 17.589 -1.631 -0.505 1.00 0.00 N ATOM 401 CA GLU A 35 16.476 -2.542 -0.922 1.00 0.00 C ATOM 402 C GLU A 35 16.644 -3.933 -0.299 1.00 0.00 C ATOM 403 O GLU A 35 17.548 -4.176 0.479 1.00 0.00 O ATOM 404 CB GLU A 35 16.569 -2.612 -2.454 1.00 0.00 C ATOM 405 CG GLU A 35 17.828 -3.381 -2.885 1.00 0.00 C ATOM 406 CD GLU A 35 18.946 -2.390 -3.204 1.00 0.00 C ATOM 407 OE1 GLU A 35 19.655 -2.015 -2.287 1.00 0.00 O ATOM 408 OE2 GLU A 35 19.066 -2.012 -4.355 1.00 0.00 O ATOM 0 H GLU A 35 18.445 -1.719 -1.052 1.00 0.00 H new ATOM 0 HA GLU A 35 15.505 -2.176 -0.590 1.00 0.00 H new ATOM 0 HB2 GLU A 35 15.682 -3.102 -2.856 1.00 0.00 H new ATOM 0 HB3 GLU A 35 16.592 -1.604 -2.869 1.00 0.00 H new ATOM 0 HG2 GLU A 35 18.143 -4.058 -2.091 1.00 0.00 H new ATOM 0 HG3 GLU A 35 17.611 -3.994 -3.759 1.00 0.00 H new ATOM 415 N ALA A 36 15.777 -4.849 -0.638 1.00 0.00 N ATOM 416 CA ALA A 36 15.882 -6.226 -0.074 1.00 0.00 C ATOM 417 C ALA A 36 16.962 -7.019 -0.814 1.00 0.00 C ATOM 418 O ALA A 36 17.648 -7.834 -0.231 1.00 0.00 O ATOM 419 CB ALA A 36 14.515 -6.864 -0.299 1.00 0.00 C ATOM 0 H ALA A 36 15.000 -4.703 -1.282 1.00 0.00 H new ATOM 0 HA ALA A 36 16.155 -6.212 0.981 1.00 0.00 H new ATOM 0 HB1 ALA A 36 14.519 -7.881 0.092 1.00 0.00 H new ATOM 0 HB2 ALA A 36 13.752 -6.280 0.216 1.00 0.00 H new ATOM 0 HB3 ALA A 36 14.295 -6.887 -1.366 1.00 0.00 H new ATOM 425 N GLU A 37 17.124 -6.785 -2.088 1.00 0.00 N ATOM 426 CA GLU A 37 18.163 -7.526 -2.858 1.00 0.00 C ATOM 427 C GLU A 37 19.564 -6.938 -2.598 1.00 0.00 C ATOM 428 O GLU A 37 20.540 -7.381 -3.171 1.00 0.00 O ATOM 429 CB GLU A 37 17.771 -7.350 -4.332 1.00 0.00 C ATOM 430 CG GLU A 37 17.312 -8.692 -4.922 1.00 0.00 C ATOM 431 CD GLU A 37 16.142 -9.240 -4.101 1.00 0.00 C ATOM 432 OE1 GLU A 37 15.231 -8.481 -3.815 1.00 0.00 O ATOM 433 OE2 GLU A 37 16.186 -10.408 -3.764 1.00 0.00 O ATOM 0 H GLU A 37 16.581 -6.112 -2.629 1.00 0.00 H new ATOM 0 HA GLU A 37 18.209 -8.576 -2.568 1.00 0.00 H new ATOM 0 HB2 GLU A 37 16.972 -6.614 -4.418 1.00 0.00 H new ATOM 0 HB3 GLU A 37 18.620 -6.966 -4.898 1.00 0.00 H new ATOM 0 HG2 GLU A 37 17.010 -8.560 -5.961 1.00 0.00 H new ATOM 0 HG3 GLU A 37 18.137 -9.404 -4.918 1.00 0.00 H new ATOM 440 N GLY A 38 19.677 -5.944 -1.742 1.00 0.00 N ATOM 441 CA GLY A 38 21.016 -5.348 -1.462 1.00 0.00 C ATOM 442 C GLY A 38 21.640 -6.045 -0.255 1.00 0.00 C ATOM 443 O GLY A 38 22.816 -6.364 -0.254 1.00 0.00 O ATOM 0 H GLY A 38 18.900 -5.526 -1.230 1.00 0.00 H new ATOM 0 HA2 GLY A 38 21.663 -5.456 -2.332 1.00 0.00 H new ATOM 0 HA3 GLY A 38 20.917 -4.280 -1.268 1.00 0.00 H new ATOM 447 N CYS A 39 20.872 -6.273 0.779 1.00 0.00 N ATOM 448 CA CYS A 39 21.427 -6.941 2.000 1.00 0.00 C ATOM 449 C CYS A 39 20.305 -7.525 2.873 1.00 0.00 C ATOM 450 O CYS A 39 20.254 -7.286 4.066 1.00 0.00 O ATOM 451 CB CYS A 39 22.171 -5.828 2.755 1.00 0.00 C ATOM 452 SG CYS A 39 21.253 -4.272 2.590 1.00 0.00 S ATOM 0 H CYS A 39 19.884 -6.026 0.833 1.00 0.00 H new ATOM 0 HA CYS A 39 22.078 -7.776 1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 39 22.274 -6.093 3.807 1.00 0.00 H new ATOM 0 HB3 CYS A 39 23.179 -5.713 2.356 1.00 0.00 H new ATOM 457 N LEU A 40 19.402 -8.286 2.301 1.00 0.00 N ATOM 458 CA LEU A 40 18.284 -8.868 3.121 1.00 0.00 C ATOM 459 C LEU A 40 18.810 -9.688 4.319 1.00 0.00 C ATOM 460 O LEU A 40 18.269 -9.599 5.404 1.00 0.00 O ATOM 461 CB LEU A 40 17.431 -9.720 2.162 1.00 0.00 C ATOM 462 CG LEU A 40 17.977 -11.143 2.047 1.00 0.00 C ATOM 463 CD1 LEU A 40 16.926 -12.042 1.389 1.00 0.00 C ATOM 464 CD2 LEU A 40 19.244 -11.140 1.191 1.00 0.00 C ATOM 0 H LEU A 40 19.387 -8.529 1.311 1.00 0.00 H new ATOM 0 HA LEU A 40 17.682 -8.076 3.566 1.00 0.00 H new ATOM 0 HB2 LEU A 40 16.401 -9.751 2.518 1.00 0.00 H new ATOM 0 HB3 LEU A 40 17.413 -9.254 1.177 1.00 0.00 H new ATOM 0 HG LEU A 40 18.211 -11.520 3.043 1.00 0.00 H new ATOM 0 HD11 LEU A 40 17.315 -13.057 1.307 1.00 0.00 H new ATOM 0 HD12 LEU A 40 16.021 -12.048 1.996 1.00 0.00 H new ATOM 0 HD13 LEU A 40 16.693 -11.661 0.395 1.00 0.00 H new ATOM 0 HD21 LEU A 40 19.631 -12.156 1.111 1.00 0.00 H new ATOM 0 HD22 LEU A 40 19.010 -10.761 0.196 1.00 0.00 H new ATOM 0 HD23 LEU A 40 19.995 -10.501 1.655 1.00 0.00 H new