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= -0.0244 X(o=-0.024,f=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= -0.27 USER MOD ----------------------------------------------------------------- ATOM 66 N CYS A 5 -0.881 31.276 4.897 1.00 0.00 N ATOM 67 CA CYS A 5 -1.708 30.061 4.612 1.00 0.00 C ATOM 68 C CYS A 5 -2.579 29.720 5.829 1.00 0.00 C ATOM 69 O CYS A 5 -2.204 28.912 6.659 1.00 0.00 O ATOM 70 CB CYS A 5 -0.698 28.954 4.309 1.00 0.00 C ATOM 71 SG CYS A 5 -1.480 27.326 4.472 1.00 0.00 S ATOM 0 HA CYS A 5 -2.394 30.204 3.777 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.306 29.077 3.300 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.149 29.028 4.991 1.00 0.00 H new ATOM 76 N PRO A 6 -3.727 30.354 5.889 1.00 0.00 N ATOM 77 CA PRO A 6 -4.678 30.126 7.009 1.00 0.00 C ATOM 78 C PRO A 6 -5.396 28.778 6.837 1.00 0.00 C ATOM 79 O PRO A 6 -6.551 28.727 6.450 1.00 0.00 O ATOM 80 CB PRO A 6 -5.663 31.285 6.881 1.00 0.00 C ATOM 81 CG PRO A 6 -5.611 31.689 5.440 1.00 0.00 C ATOM 82 CD PRO A 6 -4.234 31.350 4.931 1.00 0.00 C ATOM 0 HA PRO A 6 -4.192 30.089 7.984 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.669 30.980 7.168 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.383 32.113 7.532 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.374 31.163 4.865 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.809 32.755 5.332 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -4.272 30.946 3.920 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.594 32.232 4.898 1.00 0.00 H new ATOM 90 N GLY A 7 -4.722 27.693 7.118 1.00 0.00 N ATOM 91 CA GLY A 7 -5.363 26.347 6.972 1.00 0.00 C ATOM 92 C GLY A 7 -5.488 25.981 5.490 1.00 0.00 C ATOM 93 O GLY A 7 -6.469 25.397 5.069 1.00 0.00 O ATOM 0 H GLY A 7 -3.755 27.678 7.442 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.769 25.595 7.491 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.349 26.353 7.438 1.00 0.00 H new ATOM 97 N CYS A 8 -4.501 26.308 4.698 1.00 0.00 N ATOM 98 CA CYS A 8 -4.560 25.967 3.241 1.00 0.00 C ATOM 99 C CYS A 8 -3.897 24.602 2.997 1.00 0.00 C ATOM 100 O CYS A 8 -3.759 23.808 3.911 1.00 0.00 O ATOM 101 CB CYS A 8 -3.809 27.106 2.526 1.00 0.00 C ATOM 102 SG CYS A 8 -2.016 26.828 2.589 1.00 0.00 S ATOM 0 H CYS A 8 -3.656 26.796 4.994 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.581 25.883 2.868 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.136 27.169 1.488 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.051 28.059 2.995 1.00 0.00 H new ATOM 107 N GLY A 9 -3.493 24.316 1.782 1.00 0.00 N ATOM 108 CA GLY A 9 -2.843 23.001 1.495 1.00 0.00 C ATOM 109 C GLY A 9 -1.396 23.023 1.996 1.00 0.00 C ATOM 110 O GLY A 9 -1.127 22.747 3.149 1.00 0.00 O ATOM 0 H GLY A 9 -3.586 24.937 0.978 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.395 22.197 1.982 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.865 22.799 0.424 1.00 0.00 H new ATOM 114 N GLN A 10 -0.459 23.356 1.140 1.00 0.00 N ATOM 115 CA GLN A 10 0.973 23.406 1.561 1.00 0.00 C ATOM 116 C GLN A 10 1.819 24.066 0.460 1.00 0.00 C ATOM 117 O GLN A 10 2.389 23.404 -0.386 1.00 0.00 O ATOM 118 CB GLN A 10 1.394 21.940 1.781 1.00 0.00 C ATOM 119 CG GLN A 10 1.168 21.118 0.503 1.00 0.00 C ATOM 120 CD GLN A 10 0.653 19.724 0.866 1.00 0.00 C ATOM 121 OE1 GLN A 10 -0.294 19.249 0.275 1.00 0.00 O ATOM 122 NE2 GLN A 10 1.241 19.035 1.804 1.00 0.00 N ATOM 0 H GLN A 10 -0.628 23.596 0.163 1.00 0.00 H new ATOM 0 HA GLN A 10 1.116 23.995 2.467 1.00 0.00 H new ATOM 0 HB2 GLN A 10 2.445 21.896 2.068 1.00 0.00 H new ATOM 0 HB3 GLN A 10 0.821 21.510 2.603 1.00 0.00 H new ATOM 0 HG2 GLN A 10 0.450 21.624 -0.143 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.099 21.037 -0.057 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.038 19.430 2.304 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.904 18.101 2.038 1.00 0.00 H new ATOM 131 N GLY A 11 1.901 25.372 0.464 1.00 0.00 N ATOM 132 CA GLY A 11 2.704 26.081 -0.581 1.00 0.00 C ATOM 133 C GLY A 11 4.200 25.941 -0.275 1.00 0.00 C ATOM 134 O GLY A 11 4.894 26.922 -0.086 1.00 0.00 O ATOM 0 H GLY A 11 1.447 25.980 1.146 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.485 25.665 -1.564 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.427 27.135 -0.612 1.00 0.00 H new ATOM 138 N VAL A 12 4.697 24.732 -0.228 1.00 0.00 N ATOM 139 CA VAL A 12 6.146 24.513 0.066 1.00 0.00 C ATOM 140 C VAL A 12 6.650 23.280 -0.713 1.00 0.00 C ATOM 141 O VAL A 12 7.223 22.362 -0.155 1.00 0.00 O ATOM 142 CB VAL A 12 6.204 24.309 1.594 1.00 0.00 C ATOM 143 CG1 VAL A 12 5.454 23.034 1.992 1.00 0.00 C ATOM 144 CG2 VAL A 12 7.660 24.202 2.049 1.00 0.00 C ATOM 0 H VAL A 12 4.157 23.880 -0.382 1.00 0.00 H new ATOM 0 HA VAL A 12 6.785 25.342 -0.239 1.00 0.00 H new ATOM 0 HB VAL A 12 5.732 25.165 2.076 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.504 22.905 3.073 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.411 23.114 1.684 1.00 0.00 H new ATOM 0 HG13 VAL A 12 5.912 22.175 1.502 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.694 24.058 3.129 1.00 0.00 H new ATOM 0 HG22 VAL A 12 8.134 23.354 1.555 1.00 0.00 H new ATOM 0 HG23 VAL A 12 8.191 25.117 1.788 1.00 0.00 H new ATOM 154 N GLN A 13 6.426 23.254 -2.005 1.00 0.00 N ATOM 155 CA GLN A 13 6.880 22.087 -2.830 1.00 0.00 C ATOM 156 C GLN A 13 8.397 21.900 -2.722 1.00 0.00 C ATOM 157 O GLN A 13 8.876 20.840 -2.372 1.00 0.00 O ATOM 158 CB GLN A 13 6.483 22.440 -4.269 1.00 0.00 C ATOM 159 CG GLN A 13 6.527 21.177 -5.140 1.00 0.00 C ATOM 160 CD GLN A 13 7.155 21.513 -6.496 1.00 0.00 C ATOM 161 OE1 GLN A 13 8.336 21.791 -6.578 1.00 0.00 O ATOM 162 NE2 GLN A 13 6.415 21.506 -7.568 1.00 0.00 N ATOM 0 H GLN A 13 5.948 23.990 -2.525 1.00 0.00 H new ATOM 0 HA GLN A 13 6.429 21.153 -2.495 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.482 22.871 -4.285 1.00 0.00 H new ATOM 0 HB3 GLN A 13 7.161 23.194 -4.669 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.106 20.399 -4.642 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.520 20.784 -5.281 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.424 21.273 -7.502 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.826 21.733 -8.473 1.00 0.00 H new ATOM 171 N ALA A 14 9.157 22.918 -3.022 1.00 0.00 N ATOM 172 CA ALA A 14 10.647 22.790 -2.939 1.00 0.00 C ATOM 173 C ALA A 14 11.119 23.022 -1.497 1.00 0.00 C ATOM 174 O ALA A 14 11.796 23.992 -1.201 1.00 0.00 O ATOM 175 CB ALA A 14 11.196 23.872 -3.875 1.00 0.00 C ATOM 0 H ALA A 14 8.815 23.832 -3.320 1.00 0.00 H new ATOM 0 HA ALA A 14 10.993 21.797 -3.227 1.00 0.00 H new ATOM 0 HB1 ALA A 14 12.286 23.841 -3.868 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.835 23.694 -4.888 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.859 24.852 -3.536 1.00 0.00 H new ATOM 181 N GLY A 15 10.767 22.145 -0.598 1.00 0.00 N ATOM 182 CA GLY A 15 11.187 22.312 0.826 1.00 0.00 C ATOM 183 C GLY A 15 12.681 22.016 0.963 1.00 0.00 C ATOM 184 O GLY A 15 13.475 22.898 1.241 1.00 0.00 O ATOM 0 H GLY A 15 10.204 21.316 -0.787 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.976 23.328 1.160 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.614 21.640 1.465 1.00 0.00 H new ATOM 188 N CYS A 16 13.064 20.786 0.759 1.00 0.00 N ATOM 189 CA CYS A 16 14.510 20.415 0.865 1.00 0.00 C ATOM 190 C CYS A 16 14.968 19.669 -0.401 1.00 0.00 C ATOM 191 O CYS A 16 15.148 18.472 -0.385 1.00 0.00 O ATOM 192 CB CYS A 16 14.631 19.514 2.101 1.00 0.00 C ATOM 193 SG CYS A 16 13.172 18.444 2.257 1.00 0.00 S ATOM 0 H CYS A 16 12.438 20.016 0.522 1.00 0.00 H new ATOM 0 HA CYS A 16 15.142 21.298 0.959 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.530 18.903 2.026 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.736 20.127 2.996 1.00 0.00 H new ATOM 198 N PRO A 17 15.136 20.410 -1.467 1.00 0.00 N ATOM 199 CA PRO A 17 15.575 19.809 -2.750 1.00 0.00 C ATOM 200 C PRO A 17 17.021 19.327 -2.644 1.00 0.00 C ATOM 201 O PRO A 17 17.891 20.045 -2.190 1.00 0.00 O ATOM 202 CB PRO A 17 15.433 20.955 -3.755 1.00 0.00 C ATOM 203 CG PRO A 17 15.528 22.198 -2.934 1.00 0.00 C ATOM 204 CD PRO A 17 14.957 21.865 -1.582 1.00 0.00 C ATOM 0 HA PRO A 17 14.993 18.934 -3.040 1.00 0.00 H new ATOM 0 HB2 PRO A 17 16.219 20.919 -4.510 1.00 0.00 H new ATOM 0 HB3 PRO A 17 14.481 20.902 -4.283 1.00 0.00 H new ATOM 0 HG2 PRO A 17 16.564 22.527 -2.847 1.00 0.00 H new ATOM 0 HG3 PRO A 17 14.973 23.013 -3.399 1.00 0.00 H new ATOM 0 HD2 PRO A 17 15.480 22.395 -0.786 1.00 0.00 H new ATOM 0 HD3 PRO A 17 13.906 22.144 -1.513 1.00 0.00 H new ATOM 212 N GLY A 18 17.276 18.123 -3.051 1.00 0.00 N ATOM 213 CA GLY A 18 18.667 17.586 -2.979 1.00 0.00 C ATOM 214 C GLY A 18 18.826 16.665 -1.763 1.00 0.00 C ATOM 215 O GLY A 18 19.685 15.801 -1.753 1.00 0.00 O ATOM 0 H GLY A 18 16.583 17.480 -3.433 1.00 0.00 H new ATOM 0 HA2 GLY A 18 18.898 17.036 -3.891 1.00 0.00 H new ATOM 0 HA3 GLY A 18 19.378 18.410 -2.914 1.00 0.00 H new ATOM 219 N GLY A 19 18.018 16.826 -0.741 1.00 0.00 N ATOM 220 CA GLY A 19 18.135 15.946 0.454 1.00 0.00 C ATOM 221 C GLY A 19 17.339 16.564 1.606 1.00 0.00 C ATOM 222 O GLY A 19 17.370 17.762 1.823 1.00 0.00 O ATOM 0 H GLY A 19 17.283 17.531 -0.688 1.00 0.00 H new ATOM 0 HA2 GLY A 19 17.756 14.949 0.227 1.00 0.00 H new ATOM 0 HA3 GLY A 19 19.181 15.833 0.737 1.00 0.00 H new ATOM 226 N CYS A 20 16.631 15.756 2.345 1.00 0.00 N ATOM 227 CA CYS A 20 15.830 16.278 3.491 1.00 0.00 C ATOM 228 C CYS A 20 16.327 15.661 4.802 1.00 0.00 C ATOM 229 O CYS A 20 16.184 14.476 5.024 1.00 0.00 O ATOM 230 CB CYS A 20 14.390 15.844 3.203 1.00 0.00 C ATOM 231 SG CYS A 20 13.818 16.620 1.673 1.00 0.00 S ATOM 0 H CYS A 20 16.572 14.748 2.204 1.00 0.00 H new ATOM 0 HA CYS A 20 15.913 17.360 3.596 1.00 0.00 H new ATOM 0 HB2 CYS A 20 14.337 14.759 3.114 1.00 0.00 H new ATOM 0 HB3 CYS A 20 13.741 16.128 4.032 1.00 0.00 H new ATOM 236 N VAL A 21 16.909 16.450 5.670 1.00 0.00 N ATOM 237 CA VAL A 21 17.428 15.908 6.973 1.00 0.00 C ATOM 238 C VAL A 21 16.355 16.043 8.082 1.00 0.00 C ATOM 239 O VAL A 21 16.647 16.426 9.205 1.00 0.00 O ATOM 240 CB VAL A 21 18.674 16.761 7.277 1.00 0.00 C ATOM 241 CG1 VAL A 21 18.270 18.196 7.632 1.00 0.00 C ATOM 242 CG2 VAL A 21 19.440 16.149 8.450 1.00 0.00 C ATOM 0 H VAL A 21 17.050 17.451 5.536 1.00 0.00 H new ATOM 0 HA VAL A 21 17.671 14.847 6.923 1.00 0.00 H new ATOM 0 HB VAL A 21 19.307 16.781 6.390 1.00 0.00 H new ATOM 0 HG11 VAL A 21 19.163 18.784 7.844 1.00 0.00 H new ATOM 0 HG12 VAL A 21 17.733 18.641 6.794 1.00 0.00 H new ATOM 0 HG13 VAL A 21 17.626 18.186 8.511 1.00 0.00 H new ATOM 0 HG21 VAL A 21 20.321 16.754 8.664 1.00 0.00 H new ATOM 0 HG22 VAL A 21 18.797 16.121 9.330 1.00 0.00 H new ATOM 0 HG23 VAL A 21 19.749 15.135 8.194 1.00 0.00 H new ATOM 252 N GLU A 22 15.117 15.721 7.776 1.00 0.00 N ATOM 253 CA GLU A 22 14.034 15.828 8.791 1.00 0.00 C ATOM 254 C GLU A 22 14.055 14.624 9.745 1.00 0.00 C ATOM 255 O GLU A 22 13.639 14.722 10.883 1.00 0.00 O ATOM 256 CB GLU A 22 12.732 15.852 7.985 1.00 0.00 C ATOM 257 CG GLU A 22 12.596 17.195 7.252 1.00 0.00 C ATOM 258 CD GLU A 22 11.331 17.917 7.702 1.00 0.00 C ATOM 259 OE1 GLU A 22 11.167 18.118 8.894 1.00 0.00 O ATOM 260 OE2 GLU A 22 10.545 18.274 6.844 1.00 0.00 O ATOM 0 H GLU A 22 14.816 15.388 6.860 1.00 0.00 H new ATOM 0 HA GLU A 22 14.149 16.716 9.412 1.00 0.00 H new ATOM 0 HB2 GLU A 22 12.724 15.033 7.266 1.00 0.00 H new ATOM 0 HB3 GLU A 22 11.880 15.702 8.649 1.00 0.00 H new ATOM 0 HG2 GLU A 22 13.469 17.817 7.453 1.00 0.00 H new ATOM 0 HG3 GLU A 22 12.564 17.028 6.175 1.00 0.00 H new ATOM 267 N GLU A 23 14.528 13.483 9.292 1.00 0.00 N ATOM 268 CA GLU A 23 14.577 12.279 10.173 1.00 0.00 C ATOM 269 C GLU A 23 15.540 11.236 9.596 1.00 0.00 C ATOM 270 O GLU A 23 15.264 10.624 8.575 1.00 0.00 O ATOM 271 CB GLU A 23 13.139 11.740 10.202 1.00 0.00 C ATOM 272 CG GLU A 23 13.116 10.344 10.854 1.00 0.00 C ATOM 273 CD GLU A 23 12.721 10.452 12.322 1.00 0.00 C ATOM 274 OE1 GLU A 23 13.363 11.201 13.040 1.00 0.00 O ATOM 275 OE2 GLU A 23 11.794 9.770 12.710 1.00 0.00 O ATOM 0 H GLU A 23 14.882 13.339 8.346 1.00 0.00 H new ATOM 0 HA GLU A 23 14.937 12.517 11.174 1.00 0.00 H new ATOM 0 HB2 GLU A 23 12.497 12.422 10.759 1.00 0.00 H new ATOM 0 HB3 GLU A 23 12.742 11.684 9.189 1.00 0.00 H new ATOM 0 HG2 GLU A 23 12.411 9.701 10.327 1.00 0.00 H new ATOM 0 HG3 GLU A 23 14.098 9.879 10.768 1.00 0.00 H new ATOM 282 N GLU A 24 16.654 11.015 10.245 1.00 0.00 N ATOM 283 CA GLU A 24 17.630 10.000 9.754 1.00 0.00 C ATOM 284 C GLU A 24 18.369 9.358 10.940 1.00 0.00 C ATOM 285 O GLU A 24 18.517 9.960 11.989 1.00 0.00 O ATOM 286 CB GLU A 24 18.608 10.765 8.851 1.00 0.00 C ATOM 287 CG GLU A 24 18.639 10.107 7.467 1.00 0.00 C ATOM 288 CD GLU A 24 19.568 10.889 6.553 1.00 0.00 C ATOM 289 OE1 GLU A 24 19.134 11.891 6.019 1.00 0.00 O ATOM 290 OE2 GLU A 24 20.706 10.486 6.413 1.00 0.00 O ATOM 0 H GLU A 24 16.930 11.498 11.100 1.00 0.00 H new ATOM 0 HA GLU A 24 17.139 9.193 9.211 1.00 0.00 H new ATOM 0 HB2 GLU A 24 18.301 11.807 8.764 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.605 10.762 9.291 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.979 9.075 7.551 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.635 10.078 7.044 1.00 0.00 H new ATOM 297 N ASP A 25 18.828 8.146 10.772 1.00 0.00 N ATOM 298 CA ASP A 25 19.553 7.445 11.878 1.00 0.00 C ATOM 299 C ASP A 25 21.067 7.598 11.698 1.00 0.00 C ATOM 300 O ASP A 25 21.769 8.034 12.591 1.00 0.00 O ATOM 301 CB ASP A 25 19.155 5.968 11.759 1.00 0.00 C ATOM 302 CG ASP A 25 18.177 5.604 12.870 1.00 0.00 C ATOM 303 OD1 ASP A 25 18.555 5.716 14.021 1.00 0.00 O ATOM 304 OD2 ASP A 25 17.066 5.216 12.552 1.00 0.00 O ATOM 0 H ASP A 25 18.732 7.606 9.912 1.00 0.00 H new ATOM 0 HA ASP A 25 19.298 7.857 12.854 1.00 0.00 H new ATOM 0 HB2 ASP A 25 18.700 5.782 10.786 1.00 0.00 H new ATOM 0 HB3 ASP A 25 20.042 5.337 11.822 1.00 0.00 H new ATOM 309 N GLY A 26 21.569 7.228 10.554 1.00 0.00 N ATOM 310 CA GLY A 26 23.036 7.340 10.293 1.00 0.00 C ATOM 311 C GLY A 26 23.261 7.419 8.784 1.00 0.00 C ATOM 312 O GLY A 26 23.333 6.408 8.110 1.00 0.00 O ATOM 0 H GLY A 26 21.023 6.849 9.780 1.00 0.00 H new ATOM 0 HA2 GLY A 26 23.440 8.226 10.782 1.00 0.00 H new ATOM 0 HA3 GLY A 26 23.560 6.480 10.709 1.00 0.00 H new ATOM 316 N GLY A 27 23.357 8.611 8.250 1.00 0.00 N ATOM 317 CA GLY A 27 23.565 8.782 6.776 1.00 0.00 C ATOM 318 C GLY A 27 24.815 8.020 6.316 1.00 0.00 C ATOM 319 O GLY A 27 25.922 8.509 6.417 1.00 0.00 O ATOM 0 H GLY A 27 23.300 9.483 8.777 1.00 0.00 H new ATOM 0 HA2 GLY A 27 22.691 8.419 6.235 1.00 0.00 H new ATOM 0 HA3 GLY A 27 23.670 9.841 6.538 1.00 0.00 H new ATOM 323 N SER A 28 24.642 6.826 5.808 1.00 0.00 N ATOM 324 CA SER A 28 25.808 6.021 5.328 1.00 0.00 C ATOM 325 C SER A 28 25.315 4.918 4.368 1.00 0.00 C ATOM 326 O SER A 28 25.620 4.969 3.187 1.00 0.00 O ATOM 327 CB SER A 28 26.472 5.461 6.600 1.00 0.00 C ATOM 328 OG SER A 28 27.145 4.239 6.306 1.00 0.00 O ATOM 0 H SER A 28 23.735 6.370 5.704 1.00 0.00 H new ATOM 0 HA SER A 28 26.531 6.606 4.760 1.00 0.00 H new ATOM 0 HB2 SER A 28 27.180 6.187 7.000 1.00 0.00 H new ATOM 0 HB3 SER A 28 25.718 5.294 7.369 1.00 0.00 H new ATOM 0 HG SER A 28 27.565 3.893 7.121 1.00 0.00 H new ATOM 334 N PRO A 29 24.544 3.973 4.876 1.00 0.00 N ATOM 335 CA PRO A 29 24.010 2.895 4.004 1.00 0.00 C ATOM 336 C PRO A 29 22.814 3.423 3.193 1.00 0.00 C ATOM 337 O PRO A 29 21.680 3.085 3.456 1.00 0.00 O ATOM 338 CB PRO A 29 23.563 1.820 4.990 1.00 0.00 C ATOM 339 CG PRO A 29 23.279 2.550 6.267 1.00 0.00 C ATOM 340 CD PRO A 29 24.118 3.803 6.276 1.00 0.00 C ATOM 0 HA PRO A 29 24.737 2.523 3.282 1.00 0.00 H new ATOM 0 HB2 PRO A 29 22.676 1.299 4.629 1.00 0.00 H new ATOM 0 HB3 PRO A 29 24.339 1.068 5.131 1.00 0.00 H new ATOM 0 HG2 PRO A 29 22.220 2.798 6.338 1.00 0.00 H new ATOM 0 HG3 PRO A 29 23.518 1.924 7.127 1.00 0.00 H new ATOM 0 HD2 PRO A 29 23.544 4.662 6.623 1.00 0.00 H new ATOM 0 HD3 PRO A 29 24.975 3.702 6.942 1.00 0.00 H new ATOM 348 N ALA A 30 23.066 4.262 2.222 1.00 0.00 N ATOM 349 CA ALA A 30 21.947 4.827 1.411 1.00 0.00 C ATOM 350 C ALA A 30 21.471 3.826 0.347 1.00 0.00 C ATOM 351 O ALA A 30 20.346 3.379 0.378 1.00 0.00 O ATOM 352 CB ALA A 30 22.520 6.081 0.747 1.00 0.00 C ATOM 0 H ALA A 30 23.998 4.580 1.956 1.00 0.00 H new ATOM 0 HA ALA A 30 21.080 5.051 2.032 1.00 0.00 H new ATOM 0 HB1 ALA A 30 21.752 6.551 0.133 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.849 6.781 1.515 1.00 0.00 H new ATOM 0 HB3 ALA A 30 23.368 5.805 0.120 1.00 0.00 H new ATOM 358 N GLU A 31 22.308 3.483 -0.600 1.00 0.00 N ATOM 359 CA GLU A 31 21.883 2.528 -1.663 1.00 0.00 C ATOM 360 C GLU A 31 22.734 1.241 -1.636 1.00 0.00 C ATOM 361 O GLU A 31 22.316 0.213 -2.116 1.00 0.00 O ATOM 362 CB GLU A 31 22.090 3.283 -2.985 1.00 0.00 C ATOM 363 CG GLU A 31 20.875 3.076 -3.891 1.00 0.00 C ATOM 364 CD GLU A 31 21.129 3.717 -5.253 1.00 0.00 C ATOM 365 OE1 GLU A 31 22.089 3.335 -5.899 1.00 0.00 O ATOM 366 OE2 GLU A 31 20.363 4.581 -5.630 1.00 0.00 O ATOM 0 H GLU A 31 23.266 3.824 -0.681 1.00 0.00 H new ATOM 0 HA GLU A 31 20.849 2.211 -1.525 1.00 0.00 H new ATOM 0 HB2 GLU A 31 22.234 4.346 -2.790 1.00 0.00 H new ATOM 0 HB3 GLU A 31 22.992 2.926 -3.482 1.00 0.00 H new ATOM 0 HG2 GLU A 31 20.677 2.011 -4.012 1.00 0.00 H new ATOM 0 HG3 GLU A 31 19.989 3.515 -3.432 1.00 0.00 H new ATOM 373 N GLY A 32 23.927 1.296 -1.089 1.00 0.00 N ATOM 374 CA GLY A 32 24.807 0.084 -1.049 1.00 0.00 C ATOM 375 C GLY A 32 24.064 -1.110 -0.452 1.00 0.00 C ATOM 376 O GLY A 32 24.178 -2.218 -0.937 1.00 0.00 O ATOM 0 H GLY A 32 24.330 2.133 -0.667 1.00 0.00 H new ATOM 0 HA2 GLY A 32 25.144 -0.159 -2.057 1.00 0.00 H new ATOM 0 HA3 GLY A 32 25.698 0.296 -0.458 1.00 0.00 H new ATOM 380 N CYS A 33 23.303 -0.903 0.592 1.00 0.00 N ATOM 381 CA CYS A 33 22.552 -2.041 1.208 1.00 0.00 C ATOM 382 C CYS A 33 21.244 -1.540 1.838 1.00 0.00 C ATOM 383 O CYS A 33 21.041 -1.643 3.035 1.00 0.00 O ATOM 384 CB CYS A 33 23.494 -2.609 2.278 1.00 0.00 C ATOM 385 SG CYS A 33 23.280 -4.404 2.387 1.00 0.00 S ATOM 0 H CYS A 33 23.169 0.001 1.044 1.00 0.00 H new ATOM 0 HA CYS A 33 22.273 -2.797 0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 33 24.528 -2.371 2.030 1.00 0.00 H new ATOM 0 HB3 CYS A 33 23.284 -2.148 3.243 1.00 0.00 H new ATOM 390 N ALA A 34 20.355 -1.006 1.043 1.00 0.00 N ATOM 391 CA ALA A 34 19.058 -0.501 1.597 1.00 0.00 C ATOM 392 C ALA A 34 17.903 -0.816 0.629 1.00 0.00 C ATOM 393 O ALA A 34 16.957 -0.060 0.514 1.00 0.00 O ATOM 394 CB ALA A 34 19.245 1.009 1.739 1.00 0.00 C ATOM 0 H ALA A 34 20.468 -0.896 0.035 1.00 0.00 H new ATOM 0 HA ALA A 34 18.808 -0.970 2.549 1.00 0.00 H new ATOM 0 HB1 ALA A 34 18.334 1.452 2.141 1.00 0.00 H new ATOM 0 HB2 ALA A 34 20.075 1.211 2.416 1.00 0.00 H new ATOM 0 HB3 ALA A 34 19.459 1.443 0.762 1.00 0.00 H new ATOM 400 N GLU A 35 17.974 -1.929 -0.058 1.00 0.00 N ATOM 401 CA GLU A 35 16.883 -2.301 -1.012 1.00 0.00 C ATOM 402 C GLU A 35 16.120 -3.515 -0.478 1.00 0.00 C ATOM 403 O GLU A 35 16.290 -3.911 0.660 1.00 0.00 O ATOM 404 CB GLU A 35 17.604 -2.648 -2.323 1.00 0.00 C ATOM 405 CG GLU A 35 17.171 -1.673 -3.424 1.00 0.00 C ATOM 406 CD GLU A 35 16.045 -2.285 -4.266 1.00 0.00 C ATOM 407 OE1 GLU A 35 15.095 -2.776 -3.684 1.00 0.00 O ATOM 408 OE2 GLU A 35 16.143 -2.237 -5.480 1.00 0.00 O ATOM 0 H GLU A 35 18.742 -2.598 0.001 1.00 0.00 H new ATOM 0 HA GLU A 35 16.156 -1.501 -1.150 1.00 0.00 H new ATOM 0 HB2 GLU A 35 18.683 -2.595 -2.181 1.00 0.00 H new ATOM 0 HB3 GLU A 35 17.371 -3.671 -2.618 1.00 0.00 H new ATOM 0 HG2 GLU A 35 16.833 -0.737 -2.978 1.00 0.00 H new ATOM 0 HG3 GLU A 35 18.022 -1.433 -4.062 1.00 0.00 H new ATOM 415 N ALA A 36 15.285 -4.108 -1.290 1.00 0.00 N ATOM 416 CA ALA A 36 14.504 -5.304 -0.833 1.00 0.00 C ATOM 417 C ALA A 36 15.386 -6.560 -0.863 1.00 0.00 C ATOM 418 O ALA A 36 15.145 -7.511 -0.143 1.00 0.00 O ATOM 419 CB ALA A 36 13.344 -5.435 -1.829 1.00 0.00 C ATOM 0 H ALA A 36 15.107 -3.818 -2.252 1.00 0.00 H new ATOM 0 HA ALA A 36 14.147 -5.192 0.191 1.00 0.00 H new ATOM 0 HB1 ALA A 36 12.727 -6.292 -1.558 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.739 -4.529 -1.804 1.00 0.00 H new ATOM 0 HB3 ALA A 36 13.742 -5.578 -2.834 1.00 0.00 H new ATOM 425 N GLU A 37 16.409 -6.563 -1.683 1.00 0.00 N ATOM 426 CA GLU A 37 17.312 -7.748 -1.761 1.00 0.00 C ATOM 427 C GLU A 37 18.308 -7.717 -0.594 1.00 0.00 C ATOM 428 O GLU A 37 18.515 -8.711 0.079 1.00 0.00 O ATOM 429 CB GLU A 37 18.049 -7.606 -3.100 1.00 0.00 C ATOM 430 CG GLU A 37 18.953 -8.821 -3.336 1.00 0.00 C ATOM 431 CD GLU A 37 20.208 -8.372 -4.083 1.00 0.00 C ATOM 432 OE1 GLU A 37 21.011 -7.675 -3.489 1.00 0.00 O ATOM 433 OE2 GLU A 37 20.337 -8.718 -5.243 1.00 0.00 O ATOM 0 H GLU A 37 16.656 -5.792 -2.303 1.00 0.00 H new ATOM 0 HA GLU A 37 16.768 -8.690 -1.699 1.00 0.00 H new ATOM 0 HB2 GLU A 37 17.328 -7.516 -3.913 1.00 0.00 H new ATOM 0 HB3 GLU A 37 18.646 -6.694 -3.101 1.00 0.00 H new ATOM 0 HG2 GLU A 37 19.225 -9.278 -2.385 1.00 0.00 H new ATOM 0 HG3 GLU A 37 18.422 -9.578 -3.913 1.00 0.00 H new ATOM 440 N GLY A 38 18.919 -6.586 -0.345 1.00 0.00 N ATOM 441 CA GLY A 38 19.893 -6.492 0.777 1.00 0.00 C ATOM 442 C GLY A 38 21.314 -6.431 0.221 1.00 0.00 C ATOM 443 O GLY A 38 21.700 -5.468 -0.411 1.00 0.00 O ATOM 0 H GLY A 38 18.783 -5.724 -0.873 1.00 0.00 H new ATOM 0 HA2 GLY A 38 19.688 -5.605 1.376 1.00 0.00 H new ATOM 0 HA3 GLY A 38 19.787 -7.353 1.437 1.00 0.00 H new ATOM 447 N CYS A 39 22.097 -7.450 0.455 1.00 0.00 N ATOM 448 CA CYS A 39 23.509 -7.453 -0.055 1.00 0.00 C ATOM 449 C CYS A 39 23.935 -8.869 -0.465 1.00 0.00 C ATOM 450 O CYS A 39 24.492 -9.064 -1.523 1.00 0.00 O ATOM 451 CB CYS A 39 24.362 -6.940 1.113 1.00 0.00 C ATOM 452 SG CYS A 39 24.546 -5.139 0.994 1.00 0.00 S ATOM 0 H CYS A 39 21.824 -8.283 0.977 1.00 0.00 H new ATOM 0 HA CYS A 39 23.623 -6.829 -0.942 1.00 0.00 H new ATOM 0 HB2 CYS A 39 23.894 -7.205 2.061 1.00 0.00 H new ATOM 0 HB3 CYS A 39 25.342 -7.417 1.097 1.00 0.00 H new ATOM 457 N LEU A 40 23.678 -9.855 0.370 1.00 0.00 N ATOM 458 CA LEU A 40 24.055 -11.276 0.047 1.00 0.00 C ATOM 459 C LEU A 40 25.459 -11.369 -0.586 1.00 0.00 C ATOM 460 O LEU A 40 25.691 -12.157 -1.486 1.00 0.00 O ATOM 461 CB LEU A 40 22.983 -11.755 -0.939 1.00 0.00 C ATOM 462 CG LEU A 40 22.214 -12.930 -0.326 1.00 0.00 C ATOM 463 CD1 LEU A 40 20.973 -13.228 -1.174 1.00 0.00 C ATOM 464 CD2 LEU A 40 23.119 -14.166 -0.284 1.00 0.00 C ATOM 0 H LEU A 40 23.218 -9.734 1.272 1.00 0.00 H new ATOM 0 HA LEU A 40 24.098 -11.889 0.947 1.00 0.00 H new ATOM 0 HB2 LEU A 40 22.298 -10.940 -1.172 1.00 0.00 H new ATOM 0 HB3 LEU A 40 23.447 -12.060 -1.877 1.00 0.00 H new ATOM 0 HG LEU A 40 21.905 -12.674 0.687 1.00 0.00 H new ATOM 0 HD11 LEU A 40 20.426 -14.064 -0.738 1.00 0.00 H new ATOM 0 HD12 LEU A 40 20.330 -12.348 -1.200 1.00 0.00 H new ATOM 0 HD13 LEU A 40 21.278 -13.484 -2.188 1.00 0.00 H new ATOM 0 HD21 LEU A 40 22.573 -15.002 0.152 1.00 0.00 H new ATOM 0 HD22 LEU A 40 23.430 -14.424 -1.296 1.00 0.00 H new ATOM 0 HD23 LEU A 40 23.999 -13.952 0.322 1.00 0.00 H new