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 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 28 SER OG : rot 43:sc= 0.153 USER MOD ----------------------------------------------------------------- ATOM 66 N CYS A 5 59.684 -12.708 -14.719 1.00 0.00 N ATOM 67 CA CYS A 5 59.910 -13.256 -13.351 1.00 0.00 C ATOM 68 C CYS A 5 58.647 -13.982 -12.862 1.00 0.00 C ATOM 69 O CYS A 5 57.565 -13.769 -13.394 1.00 0.00 O ATOM 70 CB CYS A 5 60.225 -12.026 -12.487 1.00 0.00 C ATOM 71 SG CYS A 5 58.693 -11.302 -11.840 1.00 0.00 S ATOM 0 HA CYS A 5 60.717 -13.987 -13.312 1.00 0.00 H new ATOM 0 HB2 CYS A 5 60.878 -12.310 -11.662 1.00 0.00 H new ATOM 0 HB3 CYS A 5 60.764 -11.286 -13.079 1.00 0.00 H new ATOM 76 N PRO A 6 58.814 -14.816 -11.860 1.00 0.00 N ATOM 77 CA PRO A 6 57.660 -15.571 -11.302 1.00 0.00 C ATOM 78 C PRO A 6 56.680 -14.629 -10.588 1.00 0.00 C ATOM 79 O PRO A 6 55.485 -14.863 -10.576 1.00 0.00 O ATOM 80 CB PRO A 6 58.311 -16.553 -10.326 1.00 0.00 C ATOM 81 CG PRO A 6 59.613 -15.921 -9.956 1.00 0.00 C ATOM 82 CD PRO A 6 60.068 -15.128 -11.154 1.00 0.00 C ATOM 0 HA PRO A 6 57.069 -16.074 -12.067 1.00 0.00 H new ATOM 0 HB2 PRO A 6 57.685 -16.711 -9.448 1.00 0.00 H new ATOM 0 HB3 PRO A 6 58.463 -17.528 -10.789 1.00 0.00 H new ATOM 0 HG2 PRO A 6 59.496 -15.274 -9.086 1.00 0.00 H new ATOM 0 HG3 PRO A 6 60.350 -16.680 -9.692 1.00 0.00 H new ATOM 0 HD2 PRO A 6 60.597 -14.222 -10.858 1.00 0.00 H new ATOM 0 HD3 PRO A 6 60.748 -15.704 -11.781 1.00 0.00 H new ATOM 90 N GLY A 7 57.163 -13.564 -10.006 1.00 0.00 N ATOM 91 CA GLY A 7 56.248 -12.611 -9.308 1.00 0.00 C ATOM 92 C GLY A 7 55.796 -11.502 -10.273 1.00 0.00 C ATOM 93 O GLY A 7 55.415 -10.429 -9.852 1.00 0.00 O ATOM 0 H GLY A 7 58.151 -13.312 -9.983 1.00 0.00 H new ATOM 0 HA2 GLY A 7 55.379 -13.145 -8.925 1.00 0.00 H new ATOM 0 HA3 GLY A 7 56.756 -12.171 -8.450 1.00 0.00 H new ATOM 97 N CYS A 8 55.831 -11.749 -11.563 1.00 0.00 N ATOM 98 CA CYS A 8 55.405 -10.706 -12.544 1.00 0.00 C ATOM 99 C CYS A 8 53.944 -10.927 -12.975 1.00 0.00 C ATOM 100 O CYS A 8 53.509 -10.429 -13.997 1.00 0.00 O ATOM 101 CB CYS A 8 56.341 -10.886 -13.742 1.00 0.00 C ATOM 102 SG CYS A 8 57.978 -10.191 -13.367 1.00 0.00 S ATOM 0 H CYS A 8 56.137 -12.630 -11.976 1.00 0.00 H new ATOM 0 HA CYS A 8 55.460 -9.703 -12.120 1.00 0.00 H new ATOM 0 HB2 CYS A 8 56.434 -11.945 -13.985 1.00 0.00 H new ATOM 0 HB3 CYS A 8 55.921 -10.394 -14.619 1.00 0.00 H new ATOM 107 N GLY A 9 53.185 -11.670 -12.210 1.00 0.00 N ATOM 108 CA GLY A 9 51.763 -11.923 -12.585 1.00 0.00 C ATOM 109 C GLY A 9 50.901 -10.712 -12.212 1.00 0.00 C ATOM 110 O GLY A 9 50.112 -10.236 -13.008 1.00 0.00 O ATOM 0 H GLY A 9 53.489 -12.112 -11.342 1.00 0.00 H new ATOM 0 HA2 GLY A 9 51.689 -12.117 -13.655 1.00 0.00 H new ATOM 0 HA3 GLY A 9 51.396 -12.813 -12.074 1.00 0.00 H new ATOM 114 N GLN A 10 51.039 -10.208 -11.011 1.00 0.00 N ATOM 115 CA GLN A 10 50.221 -9.034 -10.587 1.00 0.00 C ATOM 116 C GLN A 10 51.106 -7.794 -10.414 1.00 0.00 C ATOM 117 O GLN A 10 50.925 -7.019 -9.493 1.00 0.00 O ATOM 118 CB GLN A 10 49.592 -9.442 -9.247 1.00 0.00 C ATOM 119 CG GLN A 10 48.874 -10.788 -9.398 1.00 0.00 C ATOM 120 CD GLN A 10 47.628 -10.809 -8.508 1.00 0.00 C ATOM 121 OE1 GLN A 10 47.630 -11.411 -7.451 1.00 0.00 O ATOM 122 NE2 GLN A 10 46.554 -10.179 -8.893 1.00 0.00 N ATOM 0 H GLN A 10 51.685 -10.561 -10.305 1.00 0.00 H new ATOM 0 HA GLN A 10 49.465 -8.777 -11.328 1.00 0.00 H new ATOM 0 HB2 GLN A 10 50.363 -9.515 -8.480 1.00 0.00 H new ATOM 0 HB3 GLN A 10 48.887 -8.678 -8.918 1.00 0.00 H new ATOM 0 HG2 GLN A 10 48.592 -10.946 -10.439 1.00 0.00 H new ATOM 0 HG3 GLN A 10 49.544 -11.602 -9.122 1.00 0.00 H new ATOM 0 HE21 GLN A 10 46.549 -9.673 -9.779 1.00 0.00 H new ATOM 0 HE22 GLN A 10 45.718 -10.192 -8.308 1.00 0.00 H new ATOM 131 N GLY A 11 52.059 -7.592 -11.292 1.00 0.00 N ATOM 132 CA GLY A 11 52.953 -6.397 -11.176 1.00 0.00 C ATOM 133 C GLY A 11 52.287 -5.183 -11.832 1.00 0.00 C ATOM 134 O GLY A 11 52.787 -4.641 -12.799 1.00 0.00 O ATOM 0 H GLY A 11 52.256 -8.203 -12.084 1.00 0.00 H new ATOM 0 HA2 GLY A 11 53.160 -6.187 -10.127 1.00 0.00 H new ATOM 0 HA3 GLY A 11 53.911 -6.600 -11.655 1.00 0.00 H new ATOM 138 N VAL A 12 51.168 -4.750 -11.311 1.00 0.00 N ATOM 139 CA VAL A 12 50.466 -3.564 -11.905 1.00 0.00 C ATOM 140 C VAL A 12 50.007 -2.594 -10.799 1.00 0.00 C ATOM 141 O VAL A 12 48.872 -2.155 -10.774 1.00 0.00 O ATOM 142 CB VAL A 12 49.259 -4.136 -12.667 1.00 0.00 C ATOM 143 CG1 VAL A 12 49.743 -4.868 -13.923 1.00 0.00 C ATOM 144 CG2 VAL A 12 48.489 -5.120 -11.780 1.00 0.00 C ATOM 0 H VAL A 12 50.707 -5.164 -10.500 1.00 0.00 H new ATOM 0 HA VAL A 12 51.122 -2.996 -12.564 1.00 0.00 H new ATOM 0 HB VAL A 12 48.601 -3.313 -12.947 1.00 0.00 H new ATOM 0 HG11 VAL A 12 48.886 -5.273 -14.461 1.00 0.00 H new ATOM 0 HG12 VAL A 12 50.280 -4.171 -14.566 1.00 0.00 H new ATOM 0 HG13 VAL A 12 50.408 -5.682 -13.636 1.00 0.00 H new ATOM 0 HG21 VAL A 12 47.637 -5.517 -12.332 1.00 0.00 H new ATOM 0 HG22 VAL A 12 49.147 -5.939 -11.489 1.00 0.00 H new ATOM 0 HG23 VAL A 12 48.135 -4.605 -10.887 1.00 0.00 H new ATOM 154 N GLN A 13 50.882 -2.256 -9.887 1.00 0.00 N ATOM 155 CA GLN A 13 50.501 -1.316 -8.785 1.00 0.00 C ATOM 156 C GLN A 13 50.384 0.119 -9.320 1.00 0.00 C ATOM 157 O GLN A 13 51.253 0.946 -9.106 1.00 0.00 O ATOM 158 CB GLN A 13 51.633 -1.421 -7.765 1.00 0.00 C ATOM 159 CG GLN A 13 51.202 -2.310 -6.592 1.00 0.00 C ATOM 160 CD GLN A 13 52.375 -2.489 -5.619 1.00 0.00 C ATOM 161 OE1 GLN A 13 53.453 -1.966 -5.839 1.00 0.00 O ATOM 162 NE2 GLN A 13 52.213 -3.204 -4.546 1.00 0.00 N ATOM 0 H GLN A 13 51.845 -2.590 -9.856 1.00 0.00 H new ATOM 0 HA GLN A 13 49.535 -1.566 -8.347 1.00 0.00 H new ATOM 0 HB2 GLN A 13 52.523 -1.836 -8.239 1.00 0.00 H new ATOM 0 HB3 GLN A 13 51.899 -0.429 -7.401 1.00 0.00 H new ATOM 0 HG2 GLN A 13 50.354 -1.861 -6.075 1.00 0.00 H new ATOM 0 HG3 GLN A 13 50.872 -3.281 -6.961 1.00 0.00 H new ATOM 0 HE21 GLN A 13 51.312 -3.644 -4.357 1.00 0.00 H new ATOM 0 HE22 GLN A 13 52.987 -3.325 -3.892 1.00 0.00 H new ATOM 171 N ALA A 14 49.324 0.416 -10.018 1.00 0.00 N ATOM 172 CA ALA A 14 49.153 1.797 -10.572 1.00 0.00 C ATOM 173 C ALA A 14 48.024 2.532 -9.845 1.00 0.00 C ATOM 174 O ALA A 14 48.257 3.473 -9.111 1.00 0.00 O ATOM 175 CB ALA A 14 48.816 1.596 -12.052 1.00 0.00 C ATOM 0 H ALA A 14 48.567 -0.234 -10.231 1.00 0.00 H new ATOM 0 HA ALA A 14 50.048 2.405 -10.443 1.00 0.00 H new ATOM 0 HB1 ALA A 14 48.676 2.566 -12.528 1.00 0.00 H new ATOM 0 HB2 ALA A 14 49.632 1.066 -12.542 1.00 0.00 H new ATOM 0 HB3 ALA A 14 47.900 1.012 -12.141 1.00 0.00 H new ATOM 181 N GLY A 15 46.799 2.119 -10.048 1.00 0.00 N ATOM 182 CA GLY A 15 45.658 2.803 -9.371 1.00 0.00 C ATOM 183 C GLY A 15 44.433 1.885 -9.377 1.00 0.00 C ATOM 184 O GLY A 15 44.368 0.926 -8.636 1.00 0.00 O ATOM 0 H GLY A 15 46.541 1.339 -10.652 1.00 0.00 H new ATOM 0 HA2 GLY A 15 45.929 3.057 -8.346 1.00 0.00 H new ATOM 0 HA3 GLY A 15 45.427 3.738 -9.881 1.00 0.00 H new ATOM 188 N CYS A 16 43.466 2.164 -10.212 1.00 0.00 N ATOM 189 CA CYS A 16 42.247 1.290 -10.269 1.00 0.00 C ATOM 190 C CYS A 16 42.143 0.642 -11.654 1.00 0.00 C ATOM 191 O CYS A 16 42.765 1.105 -12.594 1.00 0.00 O ATOM 192 CB CYS A 16 41.034 2.206 -10.022 1.00 0.00 C ATOM 193 SG CYS A 16 41.560 3.801 -9.333 1.00 0.00 S ATOM 0 H CYS A 16 43.463 2.955 -10.856 1.00 0.00 H new ATOM 0 HA CYS A 16 42.293 0.495 -9.525 1.00 0.00 H new ATOM 0 HB2 CYS A 16 40.498 2.368 -10.957 1.00 0.00 H new ATOM 0 HB3 CYS A 16 40.339 1.720 -9.337 1.00 0.00 H new ATOM 198 N PRO A 17 41.366 -0.416 -11.740 1.00 0.00 N ATOM 199 CA PRO A 17 41.194 -1.121 -13.040 1.00 0.00 C ATOM 200 C PRO A 17 40.379 -0.269 -14.028 1.00 0.00 C ATOM 201 O PRO A 17 40.848 0.072 -15.099 1.00 0.00 O ATOM 202 CB PRO A 17 40.459 -2.408 -12.650 1.00 0.00 C ATOM 203 CG PRO A 17 39.759 -2.087 -11.367 1.00 0.00 C ATOM 204 CD PRO A 17 40.581 -1.041 -10.661 1.00 0.00 C ATOM 0 HA PRO A 17 42.136 -1.319 -13.551 1.00 0.00 H new ATOM 0 HB2 PRO A 17 39.749 -2.705 -13.422 1.00 0.00 H new ATOM 0 HB3 PRO A 17 41.156 -3.236 -12.522 1.00 0.00 H new ATOM 0 HG2 PRO A 17 38.751 -1.719 -11.560 1.00 0.00 H new ATOM 0 HG3 PRO A 17 39.659 -2.980 -10.749 1.00 0.00 H new ATOM 0 HD2 PRO A 17 39.949 -0.312 -10.154 1.00 0.00 H new ATOM 0 HD3 PRO A 17 41.227 -1.485 -9.903 1.00 0.00 H new ATOM 212 N GLY A 18 39.166 0.081 -13.675 1.00 0.00 N ATOM 213 CA GLY A 18 38.323 0.910 -14.590 1.00 0.00 C ATOM 214 C GLY A 18 38.188 2.331 -14.045 1.00 0.00 C ATOM 215 O GLY A 18 38.174 3.288 -14.793 1.00 0.00 O ATOM 0 H GLY A 18 38.724 -0.172 -12.792 1.00 0.00 H new ATOM 0 HA2 GLY A 18 38.770 0.935 -15.584 1.00 0.00 H new ATOM 0 HA3 GLY A 18 37.337 0.458 -14.695 1.00 0.00 H new ATOM 219 N GLY A 19 38.092 2.477 -12.748 1.00 0.00 N ATOM 220 CA GLY A 19 37.956 3.838 -12.151 1.00 0.00 C ATOM 221 C GLY A 19 37.688 3.691 -10.653 1.00 0.00 C ATOM 222 O GLY A 19 36.881 2.876 -10.240 1.00 0.00 O ATOM 0 H GLY A 19 38.102 1.710 -12.076 1.00 0.00 H new ATOM 0 HA2 GLY A 19 38.865 4.416 -12.317 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.141 4.381 -12.629 1.00 0.00 H new ATOM 226 N CYS A 20 38.341 4.474 -9.839 1.00 0.00 N ATOM 227 CA CYS A 20 38.121 4.374 -8.359 1.00 0.00 C ATOM 228 C CYS A 20 36.821 5.083 -7.960 1.00 0.00 C ATOM 229 O CYS A 20 36.829 6.055 -7.232 1.00 0.00 O ATOM 230 CB CYS A 20 39.326 5.068 -7.715 1.00 0.00 C ATOM 231 SG CYS A 20 40.678 3.879 -7.514 1.00 0.00 S ATOM 0 H CYS A 20 39.018 5.180 -10.130 1.00 0.00 H new ATOM 0 HA CYS A 20 38.031 3.337 -8.035 1.00 0.00 H new ATOM 0 HB2 CYS A 20 39.652 5.903 -8.336 1.00 0.00 H new ATOM 0 HB3 CYS A 20 39.045 5.482 -6.746 1.00 0.00 H new ATOM 236 N VAL A 21 35.705 4.583 -8.417 1.00 0.00 N ATOM 237 CA VAL A 21 34.392 5.207 -8.055 1.00 0.00 C ATOM 238 C VAL A 21 33.402 4.119 -7.627 1.00 0.00 C ATOM 239 O VAL A 21 32.751 4.231 -6.607 1.00 0.00 O ATOM 240 CB VAL A 21 33.919 5.969 -9.307 1.00 0.00 C ATOM 241 CG1 VAL A 21 33.768 5.024 -10.497 1.00 0.00 C ATOM 242 CG2 VAL A 21 32.570 6.643 -9.024 1.00 0.00 C ATOM 0 H VAL A 21 35.642 3.768 -9.027 1.00 0.00 H new ATOM 0 HA VAL A 21 34.476 5.894 -7.213 1.00 0.00 H new ATOM 0 HB VAL A 21 34.668 6.722 -9.551 1.00 0.00 H new ATOM 0 HG11 VAL A 21 33.433 5.587 -11.368 1.00 0.00 H new ATOM 0 HG12 VAL A 21 34.728 4.556 -10.714 1.00 0.00 H new ATOM 0 HG13 VAL A 21 33.035 4.253 -10.259 1.00 0.00 H new ATOM 0 HG21 VAL A 21 32.239 7.181 -9.912 1.00 0.00 H new ATOM 0 HG22 VAL A 21 31.832 5.885 -8.763 1.00 0.00 H new ATOM 0 HG23 VAL A 21 32.680 7.343 -8.196 1.00 0.00 H new ATOM 252 N GLU A 22 33.313 3.048 -8.369 1.00 0.00 N ATOM 253 CA GLU A 22 32.401 1.943 -7.980 1.00 0.00 C ATOM 254 C GLU A 22 33.157 0.962 -7.070 1.00 0.00 C ATOM 255 O GLU A 22 32.936 -0.235 -7.107 1.00 0.00 O ATOM 256 CB GLU A 22 31.991 1.272 -9.296 1.00 0.00 C ATOM 257 CG GLU A 22 30.790 2.007 -9.905 1.00 0.00 C ATOM 258 CD GLU A 22 30.508 1.452 -11.301 1.00 0.00 C ATOM 259 OE1 GLU A 22 31.285 1.732 -12.196 1.00 0.00 O ATOM 260 OE2 GLU A 22 29.521 0.755 -11.454 1.00 0.00 O ATOM 0 H GLU A 22 33.836 2.894 -9.231 1.00 0.00 H new ATOM 0 HA GLU A 22 31.526 2.289 -7.429 1.00 0.00 H new ATOM 0 HB2 GLU A 22 32.827 1.282 -9.995 1.00 0.00 H new ATOM 0 HB3 GLU A 22 31.737 0.227 -9.118 1.00 0.00 H new ATOM 0 HG2 GLU A 22 29.914 1.883 -9.269 1.00 0.00 H new ATOM 0 HG3 GLU A 22 30.995 3.076 -9.961 1.00 0.00 H new ATOM 267 N GLU A 23 34.060 1.466 -6.262 1.00 0.00 N ATOM 268 CA GLU A 23 34.845 0.580 -5.358 1.00 0.00 C ATOM 269 C GLU A 23 35.376 1.383 -4.160 1.00 0.00 C ATOM 270 O GLU A 23 34.860 1.280 -3.062 1.00 0.00 O ATOM 271 CB GLU A 23 36.011 0.019 -6.215 1.00 0.00 C ATOM 272 CG GLU A 23 36.342 0.963 -7.389 1.00 0.00 C ATOM 273 CD GLU A 23 37.836 0.894 -7.708 1.00 0.00 C ATOM 274 OE1 GLU A 23 38.610 1.401 -6.920 1.00 0.00 O ATOM 275 OE2 GLU A 23 38.181 0.340 -8.738 1.00 0.00 O ATOM 0 H GLU A 23 34.285 2.459 -6.193 1.00 0.00 H new ATOM 0 HA GLU A 23 34.236 -0.228 -4.952 1.00 0.00 H new ATOM 0 HB2 GLU A 23 36.895 -0.113 -5.590 1.00 0.00 H new ATOM 0 HB3 GLU A 23 35.743 -0.965 -6.600 1.00 0.00 H new ATOM 0 HG2 GLU A 23 35.761 0.683 -8.267 1.00 0.00 H new ATOM 0 HG3 GLU A 23 36.063 1.985 -7.135 1.00 0.00 H new ATOM 282 N GLU A 24 36.398 2.182 -4.370 1.00 0.00 N ATOM 283 CA GLU A 24 36.985 3.001 -3.267 1.00 0.00 C ATOM 284 C GLU A 24 37.434 2.098 -2.098 1.00 0.00 C ATOM 285 O GLU A 24 37.553 0.895 -2.244 1.00 0.00 O ATOM 286 CB GLU A 24 35.865 3.952 -2.836 1.00 0.00 C ATOM 287 CG GLU A 24 36.387 5.391 -2.799 1.00 0.00 C ATOM 288 CD GLU A 24 36.703 5.793 -1.362 1.00 0.00 C ATOM 289 OE1 GLU A 24 37.814 5.545 -0.931 1.00 0.00 O ATOM 290 OE2 GLU A 24 35.831 6.334 -0.713 1.00 0.00 O ATOM 0 H GLU A 24 36.855 2.300 -5.274 1.00 0.00 H new ATOM 0 HA GLU A 24 37.873 3.546 -3.587 1.00 0.00 H new ATOM 0 HB2 GLU A 24 35.027 3.878 -3.529 1.00 0.00 H new ATOM 0 HB3 GLU A 24 35.492 3.666 -1.853 1.00 0.00 H new ATOM 0 HG2 GLU A 24 37.282 5.478 -3.415 1.00 0.00 H new ATOM 0 HG3 GLU A 24 35.643 6.068 -3.220 1.00 0.00 H new ATOM 297 N ASP A 25 37.690 2.674 -0.950 1.00 0.00 N ATOM 298 CA ASP A 25 38.137 1.867 0.227 1.00 0.00 C ATOM 299 C ASP A 25 37.012 1.756 1.261 1.00 0.00 C ATOM 300 O ASP A 25 36.181 2.637 1.387 1.00 0.00 O ATOM 301 CB ASP A 25 39.315 2.645 0.820 1.00 0.00 C ATOM 302 CG ASP A 25 40.600 2.273 0.085 1.00 0.00 C ATOM 303 OD1 ASP A 25 41.146 1.227 0.379 1.00 0.00 O ATOM 304 OD2 ASP A 25 41.022 3.047 -0.756 1.00 0.00 O ATOM 0 H ASP A 25 37.608 3.676 -0.777 1.00 0.00 H new ATOM 0 HA ASP A 25 38.412 0.852 -0.059 1.00 0.00 H new ATOM 0 HB2 ASP A 25 39.134 3.717 0.737 1.00 0.00 H new ATOM 0 HB3 ASP A 25 39.414 2.420 1.882 1.00 0.00 H new ATOM 309 N GLY A 26 36.985 0.688 2.012 1.00 0.00 N ATOM 310 CA GLY A 26 35.926 0.526 3.048 1.00 0.00 C ATOM 311 C GLY A 26 34.695 -0.145 2.443 1.00 0.00 C ATOM 312 O GLY A 26 34.545 -1.350 2.504 1.00 0.00 O ATOM 0 H GLY A 26 37.653 -0.081 1.952 1.00 0.00 H new ATOM 0 HA2 GLY A 26 36.306 -0.073 3.876 1.00 0.00 H new ATOM 0 HA3 GLY A 26 35.655 1.499 3.457 1.00 0.00 H new ATOM 316 N GLY A 27 33.806 0.623 1.870 1.00 0.00 N ATOM 317 CA GLY A 27 32.568 0.029 1.279 1.00 0.00 C ATOM 318 C GLY A 27 31.664 -0.477 2.410 1.00 0.00 C ATOM 319 O GLY A 27 31.409 -1.661 2.539 1.00 0.00 O ATOM 0 H GLY A 27 33.883 1.637 1.785 1.00 0.00 H new ATOM 0 HA2 GLY A 27 32.042 0.774 0.682 1.00 0.00 H new ATOM 0 HA3 GLY A 27 32.827 -0.791 0.609 1.00 0.00 H new ATOM 323 N SER A 28 31.179 0.407 3.240 1.00 0.00 N ATOM 324 CA SER A 28 30.294 -0.027 4.369 1.00 0.00 C ATOM 325 C SER A 28 28.847 -0.218 3.888 1.00 0.00 C ATOM 326 O SER A 28 28.290 0.664 3.256 1.00 0.00 O ATOM 327 CB SER A 28 30.368 1.101 5.398 1.00 0.00 C ATOM 328 OG SER A 28 30.346 2.360 4.725 1.00 0.00 O ATOM 0 H SER A 28 31.355 1.410 3.188 1.00 0.00 H new ATOM 0 HA SER A 28 30.614 -0.982 4.785 1.00 0.00 H new ATOM 0 HB2 SER A 28 29.529 1.032 6.090 1.00 0.00 H new ATOM 0 HB3 SER A 28 31.279 1.009 5.990 1.00 0.00 H new ATOM 0 HG SER A 28 29.671 2.340 4.015 1.00 0.00 H new ATOM 334 N PRO A 29 28.282 -1.363 4.213 1.00 0.00 N ATOM 335 CA PRO A 29 26.881 -1.661 3.806 1.00 0.00 C ATOM 336 C PRO A 29 25.879 -0.791 4.592 1.00 0.00 C ATOM 337 O PRO A 29 24.709 -0.749 4.272 1.00 0.00 O ATOM 338 CB PRO A 29 26.717 -3.138 4.153 1.00 0.00 C ATOM 339 CG PRO A 29 27.724 -3.405 5.226 1.00 0.00 C ATOM 340 CD PRO A 29 28.880 -2.474 4.975 1.00 0.00 C ATOM 0 HA PRO A 29 26.690 -1.449 2.754 1.00 0.00 H new ATOM 0 HB2 PRO A 29 25.706 -3.351 4.501 1.00 0.00 H new ATOM 0 HB3 PRO A 29 26.894 -3.769 3.282 1.00 0.00 H new ATOM 0 HG2 PRO A 29 27.294 -3.231 6.212 1.00 0.00 H new ATOM 0 HG3 PRO A 29 28.051 -4.444 5.200 1.00 0.00 H new ATOM 0 HD2 PRO A 29 29.322 -2.126 5.908 1.00 0.00 H new ATOM 0 HD3 PRO A 29 29.673 -2.965 4.410 1.00 0.00 H new ATOM 348 N ALA A 30 26.325 -0.107 5.619 1.00 0.00 N ATOM 349 CA ALA A 30 25.396 0.742 6.421 1.00 0.00 C ATOM 350 C ALA A 30 25.189 2.121 5.773 1.00 0.00 C ATOM 351 O ALA A 30 24.564 2.988 6.351 1.00 0.00 O ATOM 352 CB ALA A 30 26.066 0.889 7.790 1.00 0.00 C ATOM 0 H ALA A 30 27.295 -0.102 5.935 1.00 0.00 H new ATOM 0 HA ALA A 30 24.407 0.289 6.490 1.00 0.00 H new ATOM 0 HB1 ALA A 30 25.440 1.503 8.437 1.00 0.00 H new ATOM 0 HB2 ALA A 30 26.196 -0.096 8.239 1.00 0.00 H new ATOM 0 HB3 ALA A 30 27.039 1.365 7.670 1.00 0.00 H new ATOM 358 N GLU A 31 25.712 2.336 4.586 1.00 0.00 N ATOM 359 CA GLU A 31 25.540 3.659 3.913 1.00 0.00 C ATOM 360 C GLU A 31 24.148 3.739 3.277 1.00 0.00 C ATOM 361 O GLU A 31 23.261 4.403 3.780 1.00 0.00 O ATOM 362 CB GLU A 31 26.657 3.719 2.850 1.00 0.00 C ATOM 363 CG GLU A 31 26.279 4.696 1.721 1.00 0.00 C ATOM 364 CD GLU A 31 27.384 4.715 0.671 1.00 0.00 C ATOM 365 OE1 GLU A 31 27.448 3.782 -0.111 1.00 0.00 O ATOM 366 OE2 GLU A 31 28.151 5.661 0.660 1.00 0.00 O ATOM 0 H GLU A 31 26.250 1.650 4.057 1.00 0.00 H new ATOM 0 HA GLU A 31 25.613 4.499 4.604 1.00 0.00 H new ATOM 0 HB2 GLU A 31 27.591 4.035 3.314 1.00 0.00 H new ATOM 0 HB3 GLU A 31 26.827 2.725 2.436 1.00 0.00 H new ATOM 0 HG2 GLU A 31 25.336 4.394 1.266 1.00 0.00 H new ATOM 0 HG3 GLU A 31 26.131 5.697 2.127 1.00 0.00 H new ATOM 373 N GLY A 32 23.954 3.062 2.176 1.00 0.00 N ATOM 374 CA GLY A 32 22.623 3.082 1.503 1.00 0.00 C ATOM 375 C GLY A 32 22.250 1.667 1.066 1.00 0.00 C ATOM 376 O GLY A 32 21.426 1.485 0.188 1.00 0.00 O ATOM 0 H GLY A 32 24.663 2.494 1.713 1.00 0.00 H new ATOM 0 HA2 GLY A 32 21.866 3.475 2.182 1.00 0.00 H new ATOM 0 HA3 GLY A 32 22.651 3.745 0.638 1.00 0.00 H new ATOM 380 N CYS A 33 22.821 0.660 1.676 1.00 0.00 N ATOM 381 CA CYS A 33 22.469 -0.738 1.284 1.00 0.00 C ATOM 382 C CYS A 33 21.133 -1.128 1.934 1.00 0.00 C ATOM 383 O CYS A 33 21.073 -1.977 2.800 1.00 0.00 O ATOM 384 CB CYS A 33 23.615 -1.612 1.806 1.00 0.00 C ATOM 385 SG CYS A 33 24.025 -2.889 0.586 1.00 0.00 S ATOM 0 H CYS A 33 23.511 0.744 2.423 1.00 0.00 H new ATOM 0 HA CYS A 33 22.350 -0.855 0.207 1.00 0.00 H new ATOM 0 HB2 CYS A 33 24.491 -0.995 2.008 1.00 0.00 H new ATOM 0 HB3 CYS A 33 23.328 -2.077 2.749 1.00 0.00 H new ATOM 390 N ALA A 34 20.065 -0.500 1.517 1.00 0.00 N ATOM 391 CA ALA A 34 18.722 -0.822 2.093 1.00 0.00 C ATOM 392 C ALA A 34 17.703 -1.065 0.968 1.00 0.00 C ATOM 393 O ALA A 34 16.669 -0.422 0.895 1.00 0.00 O ATOM 394 CB ALA A 34 18.343 0.409 2.912 1.00 0.00 C ATOM 0 H ALA A 34 20.063 0.225 0.800 1.00 0.00 H new ATOM 0 HA ALA A 34 18.736 -1.727 2.701 1.00 0.00 H new ATOM 0 HB1 ALA A 34 17.366 0.254 3.370 1.00 0.00 H new ATOM 0 HB2 ALA A 34 19.088 0.571 3.691 1.00 0.00 H new ATOM 0 HB3 ALA A 34 18.304 1.282 2.260 1.00 0.00 H new ATOM 400 N GLU A 35 17.994 -1.994 0.093 1.00 0.00 N ATOM 401 CA GLU A 35 17.058 -2.304 -1.033 1.00 0.00 C ATOM 402 C GLU A 35 16.114 -3.447 -0.624 1.00 0.00 C ATOM 403 O GLU A 35 15.710 -3.537 0.518 1.00 0.00 O ATOM 404 CB GLU A 35 17.973 -2.710 -2.201 1.00 0.00 C ATOM 405 CG GLU A 35 18.876 -1.530 -2.600 1.00 0.00 C ATOM 406 CD GLU A 35 18.132 -0.634 -3.587 1.00 0.00 C ATOM 407 OE1 GLU A 35 17.138 -0.044 -3.199 1.00 0.00 O ATOM 408 OE2 GLU A 35 18.567 -0.549 -4.723 1.00 0.00 O ATOM 0 H GLU A 35 18.845 -2.555 0.110 1.00 0.00 H new ATOM 0 HA GLU A 35 16.421 -1.463 -1.305 1.00 0.00 H new ATOM 0 HB2 GLU A 35 18.585 -3.565 -1.914 1.00 0.00 H new ATOM 0 HB3 GLU A 35 17.370 -3.021 -3.054 1.00 0.00 H new ATOM 0 HG2 GLU A 35 19.159 -0.959 -1.716 1.00 0.00 H new ATOM 0 HG3 GLU A 35 19.798 -1.899 -3.050 1.00 0.00 H new ATOM 415 N ALA A 36 15.755 -4.315 -1.539 1.00 0.00 N ATOM 416 CA ALA A 36 14.839 -5.442 -1.179 1.00 0.00 C ATOM 417 C ALA A 36 15.561 -6.795 -1.297 1.00 0.00 C ATOM 418 O ALA A 36 14.937 -7.837 -1.252 1.00 0.00 O ATOM 419 CB ALA A 36 13.690 -5.354 -2.181 1.00 0.00 C ATOM 0 H ALA A 36 16.055 -4.292 -2.514 1.00 0.00 H new ATOM 0 HA ALA A 36 14.491 -5.369 -0.149 1.00 0.00 H new ATOM 0 HB1 ALA A 36 12.973 -6.150 -1.983 1.00 0.00 H new ATOM 0 HB2 ALA A 36 13.196 -4.388 -2.084 1.00 0.00 H new ATOM 0 HB3 ALA A 36 14.081 -5.461 -3.193 1.00 0.00 H new ATOM 425 N GLU A 37 16.868 -6.788 -1.441 1.00 0.00 N ATOM 426 CA GLU A 37 17.625 -8.074 -1.550 1.00 0.00 C ATOM 427 C GLU A 37 19.115 -7.856 -1.244 1.00 0.00 C ATOM 428 O GLU A 37 19.680 -8.521 -0.401 1.00 0.00 O ATOM 429 CB GLU A 37 17.440 -8.556 -2.999 1.00 0.00 C ATOM 430 CG GLU A 37 18.210 -9.869 -3.206 1.00 0.00 C ATOM 431 CD GLU A 37 17.670 -10.613 -4.427 1.00 0.00 C ATOM 432 OE1 GLU A 37 16.493 -10.918 -4.439 1.00 0.00 O ATOM 433 OE2 GLU A 37 18.440 -10.865 -5.331 1.00 0.00 O ATOM 0 H GLU A 37 17.441 -5.945 -1.487 1.00 0.00 H new ATOM 0 HA GLU A 37 17.258 -8.809 -0.834 1.00 0.00 H new ATOM 0 HB2 GLU A 37 16.381 -8.706 -3.211 1.00 0.00 H new ATOM 0 HB3 GLU A 37 17.800 -7.798 -3.694 1.00 0.00 H new ATOM 0 HG2 GLU A 37 19.271 -9.659 -3.339 1.00 0.00 H new ATOM 0 HG3 GLU A 37 18.118 -10.496 -2.319 1.00 0.00 H new ATOM 440 N GLY A 38 19.750 -6.945 -1.944 1.00 0.00 N ATOM 441 CA GLY A 38 21.212 -6.683 -1.734 1.00 0.00 C ATOM 442 C GLY A 38 21.567 -6.638 -0.243 1.00 0.00 C ATOM 443 O GLY A 38 22.482 -7.301 0.208 1.00 0.00 O ATOM 0 H GLY A 38 19.313 -6.365 -2.660 1.00 0.00 H new ATOM 0 HA2 GLY A 38 21.796 -7.461 -2.225 1.00 0.00 H new ATOM 0 HA3 GLY A 38 21.484 -5.737 -2.202 1.00 0.00 H new ATOM 447 N CYS A 39 20.863 -5.853 0.524 1.00 0.00 N ATOM 448 CA CYS A 39 21.176 -5.756 1.984 1.00 0.00 C ATOM 449 C CYS A 39 19.887 -5.692 2.805 1.00 0.00 C ATOM 450 O CYS A 39 19.516 -4.644 3.297 1.00 0.00 O ATOM 451 CB CYS A 39 21.950 -4.450 2.142 1.00 0.00 C ATOM 452 SG CYS A 39 23.639 -4.638 1.528 1.00 0.00 S ATOM 0 H CYS A 39 20.085 -5.274 0.207 1.00 0.00 H new ATOM 0 HA CYS A 39 21.742 -6.620 2.332 1.00 0.00 H new ATOM 0 HB2 CYS A 39 21.445 -3.653 1.597 1.00 0.00 H new ATOM 0 HB3 CYS A 39 21.969 -4.156 3.191 1.00 0.00 H new ATOM 457 N LEU A 40 19.205 -6.804 2.971 1.00 0.00 N ATOM 458 CA LEU A 40 17.934 -6.797 3.773 1.00 0.00 C ATOM 459 C LEU A 40 16.985 -5.705 3.254 1.00 0.00 C ATOM 460 O LEU A 40 16.990 -5.391 2.079 1.00 0.00 O ATOM 461 CB LEU A 40 18.376 -6.512 5.220 1.00 0.00 C ATOM 462 CG LEU A 40 17.946 -7.664 6.145 1.00 0.00 C ATOM 463 CD1 LEU A 40 16.417 -7.767 6.181 1.00 0.00 C ATOM 464 CD2 LEU A 40 18.531 -8.988 5.635 1.00 0.00 C ATOM 0 H LEU A 40 19.471 -7.711 2.589 1.00 0.00 H new ATOM 0 HA LEU A 40 17.389 -7.738 3.701 1.00 0.00 H new ATOM 0 HB2 LEU A 40 19.458 -6.389 5.260 1.00 0.00 H new ATOM 0 HB3 LEU A 40 17.936 -5.576 5.564 1.00 0.00 H new ATOM 0 HG LEU A 40 18.318 -7.464 7.150 1.00 0.00 H new ATOM 0 HD11 LEU A 40 16.123 -8.585 6.838 1.00 0.00 H new ATOM 0 HD12 LEU A 40 15.998 -6.833 6.555 1.00 0.00 H new ATOM 0 HD13 LEU A 40 16.041 -7.956 5.175 1.00 0.00 H new ATOM 0 HD21 LEU A 40 18.223 -9.800 6.294 1.00 0.00 H new ATOM 0 HD22 LEU A 40 18.167 -9.182 4.626 1.00 0.00 H new ATOM 0 HD23 LEU A 40 19.619 -8.924 5.622 1.00 0.00 H new