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= 1.14 K(o=1.1,f=-0.52) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= -0.254 USER MOD ----------------------------------------------------------------- ATOM 66 N CYS A 5 30.095 -0.902 -32.591 1.00 0.00 N ATOM 67 CA CYS A 5 29.176 -0.205 -31.636 1.00 0.00 C ATOM 68 C CYS A 5 28.619 -1.199 -30.608 1.00 0.00 C ATOM 69 O CYS A 5 28.187 -2.282 -30.965 1.00 0.00 O ATOM 70 CB CYS A 5 28.045 0.366 -32.502 1.00 0.00 C ATOM 71 SG CYS A 5 27.434 -0.910 -33.638 1.00 0.00 S ATOM 0 HA CYS A 5 29.689 0.576 -31.075 1.00 0.00 H new ATOM 0 HB2 CYS A 5 27.232 0.720 -31.868 1.00 0.00 H new ATOM 0 HB3 CYS A 5 28.406 1.226 -33.067 1.00 0.00 H new ATOM 76 N PRO A 6 28.655 -0.810 -29.357 1.00 0.00 N ATOM 77 CA PRO A 6 28.151 -1.696 -28.278 1.00 0.00 C ATOM 78 C PRO A 6 26.613 -1.734 -28.257 1.00 0.00 C ATOM 79 O PRO A 6 26.015 -2.797 -28.291 1.00 0.00 O ATOM 80 CB PRO A 6 28.707 -1.057 -27.006 1.00 0.00 C ATOM 81 CG PRO A 6 28.934 0.384 -27.347 1.00 0.00 C ATOM 82 CD PRO A 6 29.163 0.467 -28.835 1.00 0.00 C ATOM 0 HA PRO A 6 28.461 -2.733 -28.403 1.00 0.00 H new ATOM 0 HB2 PRO A 6 28.006 -1.158 -26.177 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.635 -1.538 -26.699 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.073 0.987 -27.057 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.794 0.775 -26.804 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.633 1.313 -29.272 1.00 0.00 H new ATOM 0 HD3 PRO A 6 30.220 0.599 -29.067 1.00 0.00 H new ATOM 90 N GLY A 7 25.972 -0.596 -28.195 1.00 0.00 N ATOM 91 CA GLY A 7 24.481 -0.574 -28.159 1.00 0.00 C ATOM 92 C GLY A 7 23.917 -0.608 -29.580 1.00 0.00 C ATOM 93 O GLY A 7 23.202 0.286 -29.989 1.00 0.00 O ATOM 0 H GLY A 7 26.419 0.321 -28.168 1.00 0.00 H new ATOM 0 HA2 GLY A 7 24.111 -1.429 -27.593 1.00 0.00 H new ATOM 0 HA3 GLY A 7 24.136 0.323 -27.644 1.00 0.00 H new ATOM 97 N CYS A 8 24.217 -1.634 -30.331 1.00 0.00 N ATOM 98 CA CYS A 8 23.676 -1.722 -31.728 1.00 0.00 C ATOM 99 C CYS A 8 22.557 -2.771 -31.808 1.00 0.00 C ATOM 100 O CYS A 8 22.210 -3.236 -32.877 1.00 0.00 O ATOM 101 CB CYS A 8 24.864 -2.140 -32.591 1.00 0.00 C ATOM 102 SG CYS A 8 25.426 -0.716 -33.562 1.00 0.00 S ATOM 0 H CYS A 8 24.809 -2.413 -30.044 1.00 0.00 H new ATOM 0 HA CYS A 8 23.245 -0.777 -32.058 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.674 -2.509 -31.962 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.578 -2.957 -33.253 1.00 0.00 H new ATOM 107 N GLY A 9 21.989 -3.143 -30.691 1.00 0.00 N ATOM 108 CA GLY A 9 20.889 -4.157 -30.706 1.00 0.00 C ATOM 109 C GLY A 9 21.405 -5.495 -30.177 1.00 0.00 C ATOM 110 O GLY A 9 21.303 -6.512 -30.837 1.00 0.00 O ATOM 0 H GLY A 9 22.238 -2.789 -29.767 1.00 0.00 H new ATOM 0 HA2 GLY A 9 20.056 -3.811 -30.094 1.00 0.00 H new ATOM 0 HA3 GLY A 9 20.510 -4.279 -31.721 1.00 0.00 H new ATOM 114 N GLN A 10 21.953 -5.506 -28.987 1.00 0.00 N ATOM 115 CA GLN A 10 22.475 -6.775 -28.402 1.00 0.00 C ATOM 116 C GLN A 10 22.641 -6.634 -26.882 1.00 0.00 C ATOM 117 O GLN A 10 23.668 -6.974 -26.324 1.00 0.00 O ATOM 118 CB GLN A 10 23.829 -7.026 -29.087 1.00 0.00 C ATOM 119 CG GLN A 10 24.661 -5.736 -29.133 1.00 0.00 C ATOM 120 CD GLN A 10 26.143 -6.080 -29.322 1.00 0.00 C ATOM 121 OE1 GLN A 10 26.482 -7.098 -29.898 1.00 0.00 O ATOM 122 NE2 GLN A 10 27.051 -5.269 -28.864 1.00 0.00 N ATOM 0 H GLN A 10 22.061 -4.683 -28.394 1.00 0.00 H new ATOM 0 HA GLN A 10 21.792 -7.609 -28.565 1.00 0.00 H new ATOM 0 HB2 GLN A 10 24.377 -7.799 -28.548 1.00 0.00 H new ATOM 0 HB3 GLN A 10 23.667 -7.397 -30.099 1.00 0.00 H new ATOM 0 HG2 GLN A 10 24.319 -5.101 -29.950 1.00 0.00 H new ATOM 0 HG3 GLN A 10 24.524 -5.171 -28.211 1.00 0.00 H new ATOM 0 HE21 GLN A 10 26.774 -4.414 -28.381 1.00 0.00 H new ATOM 0 HE22 GLN A 10 28.040 -5.488 -28.988 1.00 0.00 H new ATOM 131 N GLY A 11 21.636 -6.133 -26.208 1.00 0.00 N ATOM 132 CA GLY A 11 21.727 -5.969 -24.725 1.00 0.00 C ATOM 133 C GLY A 11 21.109 -7.187 -24.035 1.00 0.00 C ATOM 134 O GLY A 11 20.084 -7.088 -23.385 1.00 0.00 O ATOM 0 H GLY A 11 20.755 -5.830 -26.622 1.00 0.00 H new ATOM 0 HA2 GLY A 11 22.769 -5.858 -24.425 1.00 0.00 H new ATOM 0 HA3 GLY A 11 21.208 -5.061 -24.417 1.00 0.00 H new ATOM 138 N VAL A 12 21.714 -8.337 -24.182 1.00 0.00 N ATOM 139 CA VAL A 12 21.157 -9.574 -23.543 1.00 0.00 C ATOM 140 C VAL A 12 22.189 -10.224 -22.601 1.00 0.00 C ATOM 141 O VAL A 12 21.836 -11.001 -21.737 1.00 0.00 O ATOM 142 CB VAL A 12 20.833 -10.509 -24.718 1.00 0.00 C ATOM 143 CG1 VAL A 12 20.095 -11.746 -24.204 1.00 0.00 C ATOM 144 CG2 VAL A 12 19.945 -9.781 -25.739 1.00 0.00 C ATOM 0 H VAL A 12 22.571 -8.476 -24.717 1.00 0.00 H new ATOM 0 HA VAL A 12 20.281 -9.357 -22.931 1.00 0.00 H new ATOM 0 HB VAL A 12 21.765 -10.809 -25.197 1.00 0.00 H new ATOM 0 HG11 VAL A 12 19.867 -12.407 -25.040 1.00 0.00 H new ATOM 0 HG12 VAL A 12 20.724 -12.273 -23.486 1.00 0.00 H new ATOM 0 HG13 VAL A 12 19.168 -11.441 -23.719 1.00 0.00 H new ATOM 0 HG21 VAL A 12 19.720 -10.451 -26.569 1.00 0.00 H new ATOM 0 HG22 VAL A 12 19.016 -9.473 -25.259 1.00 0.00 H new ATOM 0 HG23 VAL A 12 20.468 -8.902 -26.114 1.00 0.00 H new ATOM 154 N GLN A 13 23.454 -9.921 -22.762 1.00 0.00 N ATOM 155 CA GLN A 13 24.491 -10.527 -21.877 1.00 0.00 C ATOM 156 C GLN A 13 24.566 -9.766 -20.538 1.00 0.00 C ATOM 157 O GLN A 13 23.560 -9.308 -20.022 1.00 0.00 O ATOM 158 CB GLN A 13 25.806 -10.402 -22.660 1.00 0.00 C ATOM 159 CG GLN A 13 26.706 -11.609 -22.364 1.00 0.00 C ATOM 160 CD GLN A 13 26.880 -12.456 -23.628 1.00 0.00 C ATOM 161 OE1 GLN A 13 26.438 -13.586 -23.680 1.00 0.00 O ATOM 162 NE2 GLN A 13 27.514 -11.962 -24.653 1.00 0.00 N ATOM 0 H GLN A 13 23.811 -9.279 -23.470 1.00 0.00 H new ATOM 0 HA GLN A 13 24.269 -11.565 -21.629 1.00 0.00 H new ATOM 0 HB2 GLN A 13 25.599 -10.345 -23.729 1.00 0.00 H new ATOM 0 HB3 GLN A 13 26.317 -9.480 -22.384 1.00 0.00 H new ATOM 0 HG2 GLN A 13 27.678 -11.269 -22.008 1.00 0.00 H new ATOM 0 HG3 GLN A 13 26.268 -12.213 -21.569 1.00 0.00 H new ATOM 0 HE21 GLN A 13 27.887 -11.013 -24.613 1.00 0.00 H new ATOM 0 HE22 GLN A 13 27.638 -12.524 -25.495 1.00 0.00 H new ATOM 171 N ALA A 14 25.752 -9.634 -19.978 1.00 0.00 N ATOM 172 CA ALA A 14 25.918 -8.915 -18.674 1.00 0.00 C ATOM 173 C ALA A 14 25.076 -9.602 -17.590 1.00 0.00 C ATOM 174 O ALA A 14 24.761 -10.772 -17.689 1.00 0.00 O ATOM 175 CB ALA A 14 25.439 -7.483 -18.932 1.00 0.00 C ATOM 0 H ALA A 14 26.618 -9.999 -20.376 1.00 0.00 H new ATOM 0 HA ALA A 14 26.949 -8.923 -18.321 1.00 0.00 H new ATOM 0 HB1 ALA A 14 25.532 -6.898 -18.017 1.00 0.00 H new ATOM 0 HB2 ALA A 14 26.047 -7.031 -19.716 1.00 0.00 H new ATOM 0 HB3 ALA A 14 24.396 -7.500 -19.247 1.00 0.00 H new ATOM 181 N GLY A 15 24.702 -8.892 -16.561 1.00 0.00 N ATOM 182 CA GLY A 15 23.882 -9.518 -15.486 1.00 0.00 C ATOM 183 C GLY A 15 22.396 -9.325 -15.803 1.00 0.00 C ATOM 184 O GLY A 15 21.610 -9.007 -14.931 1.00 0.00 O ATOM 0 H GLY A 15 24.928 -7.908 -16.418 1.00 0.00 H new ATOM 0 HA2 GLY A 15 24.114 -10.580 -15.408 1.00 0.00 H new ATOM 0 HA3 GLY A 15 24.121 -9.068 -14.522 1.00 0.00 H new ATOM 188 N CYS A 16 22.002 -9.513 -17.040 1.00 0.00 N ATOM 189 CA CYS A 16 20.567 -9.328 -17.409 1.00 0.00 C ATOM 190 C CYS A 16 19.972 -10.634 -17.958 1.00 0.00 C ATOM 191 O CYS A 16 19.627 -10.714 -19.123 1.00 0.00 O ATOM 192 CB CYS A 16 20.582 -8.242 -18.496 1.00 0.00 C ATOM 193 SG CYS A 16 21.326 -6.725 -17.842 1.00 0.00 S ATOM 0 H CYS A 16 22.614 -9.787 -17.809 1.00 0.00 H new ATOM 0 HA CYS A 16 19.955 -9.048 -16.552 1.00 0.00 H new ATOM 0 HB2 CYS A 16 21.145 -8.590 -19.362 1.00 0.00 H new ATOM 0 HB3 CYS A 16 19.566 -8.042 -18.836 1.00 0.00 H new ATOM 198 N PRO A 17 19.857 -11.622 -17.101 1.00 0.00 N ATOM 199 CA PRO A 17 19.296 -12.931 -17.527 1.00 0.00 C ATOM 200 C PRO A 17 17.782 -12.815 -17.769 1.00 0.00 C ATOM 201 O PRO A 17 16.978 -13.352 -17.026 1.00 0.00 O ATOM 202 CB PRO A 17 19.604 -13.851 -16.343 1.00 0.00 C ATOM 203 CG PRO A 17 19.725 -12.940 -15.162 1.00 0.00 C ATOM 204 CD PRO A 17 20.219 -11.615 -15.673 1.00 0.00 C ATOM 0 HA PRO A 17 19.717 -13.299 -18.463 1.00 0.00 H new ATOM 0 HB2 PRO A 17 18.810 -14.583 -16.196 1.00 0.00 H new ATOM 0 HB3 PRO A 17 20.526 -14.409 -16.507 1.00 0.00 H new ATOM 0 HG2 PRO A 17 18.762 -12.826 -14.664 1.00 0.00 H new ATOM 0 HG3 PRO A 17 20.417 -13.352 -14.428 1.00 0.00 H new ATOM 0 HD2 PRO A 17 19.749 -10.784 -15.147 1.00 0.00 H new ATOM 0 HD3 PRO A 17 21.295 -11.511 -15.535 1.00 0.00 H new ATOM 212 N GLY A 18 17.385 -12.108 -18.799 1.00 0.00 N ATOM 213 CA GLY A 18 15.924 -11.947 -19.087 1.00 0.00 C ATOM 214 C GLY A 18 15.463 -10.532 -18.707 1.00 0.00 C ATOM 215 O GLY A 18 14.394 -10.098 -19.100 1.00 0.00 O ATOM 0 H GLY A 18 18.009 -11.635 -19.453 1.00 0.00 H new ATOM 0 HA2 GLY A 18 15.732 -12.129 -20.144 1.00 0.00 H new ATOM 0 HA3 GLY A 18 15.352 -12.687 -18.527 1.00 0.00 H new ATOM 219 N GLY A 19 16.252 -9.804 -17.952 1.00 0.00 N ATOM 220 CA GLY A 19 15.849 -8.425 -17.560 1.00 0.00 C ATOM 221 C GLY A 19 17.101 -7.599 -17.276 1.00 0.00 C ATOM 222 O GLY A 19 17.923 -7.963 -16.458 1.00 0.00 O ATOM 0 H GLY A 19 17.156 -10.109 -17.593 1.00 0.00 H new ATOM 0 HA2 GLY A 19 15.267 -7.963 -18.357 1.00 0.00 H new ATOM 0 HA3 GLY A 19 15.211 -8.457 -16.677 1.00 0.00 H new ATOM 226 N CYS A 20 17.254 -6.494 -17.945 1.00 0.00 N ATOM 227 CA CYS A 20 18.453 -5.627 -17.717 1.00 0.00 C ATOM 228 C CYS A 20 18.035 -4.351 -16.968 1.00 0.00 C ATOM 229 O CYS A 20 18.398 -3.257 -17.346 1.00 0.00 O ATOM 230 CB CYS A 20 18.961 -5.286 -19.124 1.00 0.00 C ATOM 231 SG CYS A 20 20.777 -5.293 -19.161 1.00 0.00 S ATOM 0 H CYS A 20 16.599 -6.147 -18.646 1.00 0.00 H new ATOM 0 HA CYS A 20 19.219 -6.116 -17.115 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.574 -6.008 -19.842 1.00 0.00 H new ATOM 0 HB3 CYS A 20 18.589 -4.307 -19.424 1.00 0.00 H new ATOM 236 N VAL A 21 17.262 -4.478 -15.918 1.00 0.00 N ATOM 237 CA VAL A 21 16.817 -3.259 -15.161 1.00 0.00 C ATOM 238 C VAL A 21 16.920 -3.477 -13.639 1.00 0.00 C ATOM 239 O VAL A 21 16.296 -2.779 -12.855 1.00 0.00 O ATOM 240 CB VAL A 21 15.362 -3.035 -15.603 1.00 0.00 C ATOM 241 CG1 VAL A 21 14.452 -4.113 -14.999 1.00 0.00 C ATOM 242 CG2 VAL A 21 14.890 -1.648 -15.150 1.00 0.00 C ATOM 0 H VAL A 21 16.920 -5.366 -15.551 1.00 0.00 H new ATOM 0 HA VAL A 21 17.444 -2.392 -15.372 1.00 0.00 H new ATOM 0 HB VAL A 21 15.311 -3.098 -16.690 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.424 -3.943 -15.320 1.00 0.00 H new ATOM 0 HG12 VAL A 21 14.779 -5.096 -15.336 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.505 -4.066 -13.911 1.00 0.00 H new ATOM 0 HG21 VAL A 21 13.858 -1.494 -15.466 1.00 0.00 H new ATOM 0 HG22 VAL A 21 14.951 -1.580 -14.064 1.00 0.00 H new ATOM 0 HG23 VAL A 21 15.525 -0.883 -15.598 1.00 0.00 H new ATOM 252 N GLU A 22 17.720 -4.418 -13.217 1.00 0.00 N ATOM 253 CA GLU A 22 17.880 -4.666 -11.761 1.00 0.00 C ATOM 254 C GLU A 22 19.190 -4.032 -11.260 1.00 0.00 C ATOM 255 O GLU A 22 19.425 -3.932 -10.067 1.00 0.00 O ATOM 256 CB GLU A 22 17.924 -6.186 -11.611 1.00 0.00 C ATOM 257 CG GLU A 22 16.994 -6.607 -10.468 1.00 0.00 C ATOM 258 CD GLU A 22 15.540 -6.562 -10.925 1.00 0.00 C ATOM 259 OE1 GLU A 22 15.120 -7.484 -11.597 1.00 0.00 O ATOM 260 OE2 GLU A 22 14.863 -5.610 -10.585 1.00 0.00 O ATOM 0 H GLU A 22 18.271 -5.027 -13.823 1.00 0.00 H new ATOM 0 HA GLU A 22 17.070 -4.230 -11.177 1.00 0.00 H new ATOM 0 HB2 GLU A 22 17.616 -6.664 -12.541 1.00 0.00 H new ATOM 0 HB3 GLU A 22 18.943 -6.514 -11.406 1.00 0.00 H new ATOM 0 HG2 GLU A 22 17.247 -7.614 -10.136 1.00 0.00 H new ATOM 0 HG3 GLU A 22 17.134 -5.945 -9.613 1.00 0.00 H new ATOM 267 N GLU A 23 20.047 -3.616 -12.164 1.00 0.00 N ATOM 268 CA GLU A 23 21.341 -3.000 -11.764 1.00 0.00 C ATOM 269 C GLU A 23 21.725 -1.913 -12.779 1.00 0.00 C ATOM 270 O GLU A 23 22.596 -2.106 -13.606 1.00 0.00 O ATOM 271 CB GLU A 23 22.399 -4.134 -11.757 1.00 0.00 C ATOM 272 CG GLU A 23 21.816 -5.461 -12.289 1.00 0.00 C ATOM 273 CD GLU A 23 21.753 -5.445 -13.818 1.00 0.00 C ATOM 274 OE1 GLU A 23 22.758 -5.758 -14.435 1.00 0.00 O ATOM 275 OE2 GLU A 23 20.697 -5.133 -14.346 1.00 0.00 O ATOM 0 H GLU A 23 19.898 -3.680 -13.171 1.00 0.00 H new ATOM 0 HA GLU A 23 21.275 -2.535 -10.780 1.00 0.00 H new ATOM 0 HB2 GLU A 23 23.252 -3.840 -12.369 1.00 0.00 H new ATOM 0 HB3 GLU A 23 22.770 -4.280 -10.742 1.00 0.00 H new ATOM 0 HG2 GLU A 23 22.431 -6.296 -11.953 1.00 0.00 H new ATOM 0 HG3 GLU A 23 20.818 -5.616 -11.880 1.00 0.00 H new ATOM 282 N GLU A 24 21.073 -0.775 -12.731 1.00 0.00 N ATOM 283 CA GLU A 24 21.395 0.319 -13.705 1.00 0.00 C ATOM 284 C GLU A 24 22.882 0.685 -13.640 1.00 0.00 C ATOM 285 O GLU A 24 23.590 0.606 -14.628 1.00 0.00 O ATOM 286 CB GLU A 24 20.537 1.512 -13.283 1.00 0.00 C ATOM 287 CG GLU A 24 19.049 1.131 -13.324 1.00 0.00 C ATOM 288 CD GLU A 24 18.442 1.282 -11.931 1.00 0.00 C ATOM 289 OE1 GLU A 24 18.051 2.385 -11.598 1.00 0.00 O ATOM 290 OE2 GLU A 24 18.381 0.296 -11.217 1.00 0.00 O ATOM 0 H GLU A 24 20.334 -0.556 -12.062 1.00 0.00 H new ATOM 0 HA GLU A 24 21.189 0.012 -14.730 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.812 1.830 -12.277 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.723 2.357 -13.946 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.520 1.768 -14.033 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.936 0.104 -13.672 1.00 0.00 H new ATOM 297 N ASP A 25 23.360 1.089 -12.491 1.00 0.00 N ATOM 298 CA ASP A 25 24.804 1.458 -12.371 1.00 0.00 C ATOM 299 C ASP A 25 25.307 1.158 -10.956 1.00 0.00 C ATOM 300 O ASP A 25 26.202 0.360 -10.765 1.00 0.00 O ATOM 301 CB ASP A 25 24.868 2.968 -12.653 1.00 0.00 C ATOM 302 CG ASP A 25 25.570 3.228 -13.986 1.00 0.00 C ATOM 303 OD1 ASP A 25 26.665 2.726 -14.176 1.00 0.00 O ATOM 304 OD2 ASP A 25 25.006 3.943 -14.792 1.00 0.00 O ATOM 0 H ASP A 25 22.816 1.179 -11.633 1.00 0.00 H new ATOM 0 HA ASP A 25 25.428 0.893 -13.063 1.00 0.00 H new ATOM 0 HB2 ASP A 25 23.861 3.384 -12.677 1.00 0.00 H new ATOM 0 HB3 ASP A 25 25.402 3.473 -11.848 1.00 0.00 H new ATOM 309 N GLY A 26 24.743 1.800 -9.964 1.00 0.00 N ATOM 310 CA GLY A 26 25.190 1.560 -8.556 1.00 0.00 C ATOM 311 C GLY A 26 25.367 2.902 -7.840 1.00 0.00 C ATOM 312 O GLY A 26 26.454 3.455 -7.802 1.00 0.00 O ATOM 0 H GLY A 26 23.991 2.481 -10.068 1.00 0.00 H new ATOM 0 HA2 GLY A 26 24.457 0.949 -8.030 1.00 0.00 H new ATOM 0 HA3 GLY A 26 26.129 1.006 -8.551 1.00 0.00 H new ATOM 316 N GLY A 27 24.309 3.430 -7.281 1.00 0.00 N ATOM 317 CA GLY A 27 24.403 4.741 -6.570 1.00 0.00 C ATOM 318 C GLY A 27 22.997 5.287 -6.339 1.00 0.00 C ATOM 319 O GLY A 27 22.416 5.915 -7.203 1.00 0.00 O ATOM 0 H GLY A 27 23.380 3.008 -7.286 1.00 0.00 H new ATOM 0 HA2 GLY A 27 24.919 4.616 -5.618 1.00 0.00 H new ATOM 0 HA3 GLY A 27 24.988 5.447 -7.159 1.00 0.00 H new ATOM 323 N SER A 28 22.441 5.054 -5.181 1.00 0.00 N ATOM 324 CA SER A 28 21.064 5.568 -4.896 1.00 0.00 C ATOM 325 C SER A 28 20.852 5.751 -3.383 1.00 0.00 C ATOM 326 O SER A 28 20.626 6.854 -2.933 1.00 0.00 O ATOM 327 CB SER A 28 20.078 4.533 -5.478 1.00 0.00 C ATOM 328 OG SER A 28 20.787 3.449 -6.082 1.00 0.00 O ATOM 0 H SER A 28 22.876 4.532 -4.420 1.00 0.00 H new ATOM 0 HA SER A 28 20.908 6.546 -5.351 1.00 0.00 H new ATOM 0 HB2 SER A 28 19.430 4.155 -4.687 1.00 0.00 H new ATOM 0 HB3 SER A 28 19.435 5.011 -6.217 1.00 0.00 H new ATOM 0 HG SER A 28 20.147 2.801 -6.445 1.00 0.00 H new ATOM 334 N PRO A 29 20.921 4.671 -2.631 1.00 0.00 N ATOM 335 CA PRO A 29 20.721 4.771 -1.163 1.00 0.00 C ATOM 336 C PRO A 29 21.965 5.371 -0.493 1.00 0.00 C ATOM 337 O PRO A 29 23.061 4.869 -0.642 1.00 0.00 O ATOM 338 CB PRO A 29 20.507 3.322 -0.724 1.00 0.00 C ATOM 339 CG PRO A 29 21.179 2.487 -1.770 1.00 0.00 C ATOM 340 CD PRO A 29 21.186 3.283 -3.054 1.00 0.00 C ATOM 0 HA PRO A 29 19.887 5.417 -0.889 1.00 0.00 H new ATOM 0 HB2 PRO A 29 20.939 3.142 0.260 1.00 0.00 H new ATOM 0 HB3 PRO A 29 19.445 3.085 -0.654 1.00 0.00 H new ATOM 0 HG2 PRO A 29 22.196 2.240 -1.467 1.00 0.00 H new ATOM 0 HG3 PRO A 29 20.649 1.544 -1.907 1.00 0.00 H new ATOM 0 HD2 PRO A 29 22.144 3.201 -3.567 1.00 0.00 H new ATOM 0 HD3 PRO A 29 20.423 2.927 -3.746 1.00 0.00 H new ATOM 348 N ALA A 30 21.806 6.444 0.238 1.00 0.00 N ATOM 349 CA ALA A 30 22.985 7.078 0.910 1.00 0.00 C ATOM 350 C ALA A 30 23.380 6.306 2.187 1.00 0.00 C ATOM 351 O ALA A 30 24.411 6.562 2.776 1.00 0.00 O ATOM 352 CB ALA A 30 22.533 8.499 1.262 1.00 0.00 C ATOM 0 H ALA A 30 20.913 6.910 0.400 1.00 0.00 H new ATOM 0 HA ALA A 30 23.863 7.074 0.264 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.347 9.027 1.759 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.259 9.030 0.350 1.00 0.00 H new ATOM 0 HB3 ALA A 30 21.671 8.452 1.927 1.00 0.00 H new ATOM 358 N GLU A 31 22.567 5.366 2.613 1.00 0.00 N ATOM 359 CA GLU A 31 22.891 4.578 3.837 1.00 0.00 C ATOM 360 C GLU A 31 23.908 3.484 3.489 1.00 0.00 C ATOM 361 O GLU A 31 24.981 3.407 4.059 1.00 0.00 O ATOM 362 CB GLU A 31 21.543 3.976 4.290 1.00 0.00 C ATOM 363 CG GLU A 31 21.774 2.752 5.188 1.00 0.00 C ATOM 364 CD GLU A 31 22.224 3.210 6.568 1.00 0.00 C ATOM 365 OE1 GLU A 31 21.369 3.546 7.367 1.00 0.00 O ATOM 366 OE2 GLU A 31 23.417 3.222 6.804 1.00 0.00 O ATOM 0 H GLU A 31 21.689 5.113 2.159 1.00 0.00 H new ATOM 0 HA GLU A 31 23.339 5.180 4.628 1.00 0.00 H new ATOM 0 HB2 GLU A 31 20.966 4.727 4.830 1.00 0.00 H new ATOM 0 HB3 GLU A 31 20.955 3.689 3.418 1.00 0.00 H new ATOM 0 HG2 GLU A 31 20.857 2.169 5.268 1.00 0.00 H new ATOM 0 HG3 GLU A 31 22.528 2.101 4.746 1.00 0.00 H new ATOM 373 N GLY A 32 23.574 2.645 2.550 1.00 0.00 N ATOM 374 CA GLY A 32 24.499 1.547 2.143 1.00 0.00 C ATOM 375 C GLY A 32 23.771 0.608 1.177 1.00 0.00 C ATOM 376 O GLY A 32 24.127 0.496 0.019 1.00 0.00 O ATOM 0 H GLY A 32 22.691 2.672 2.041 1.00 0.00 H new ATOM 0 HA2 GLY A 32 25.387 1.961 1.666 1.00 0.00 H new ATOM 0 HA3 GLY A 32 24.836 0.995 3.020 1.00 0.00 H new ATOM 380 N CYS A 33 22.750 -0.060 1.645 1.00 0.00 N ATOM 381 CA CYS A 33 21.986 -0.989 0.760 1.00 0.00 C ATOM 382 C CYS A 33 20.519 -1.019 1.195 1.00 0.00 C ATOM 383 O CYS A 33 20.118 -1.833 2.006 1.00 0.00 O ATOM 384 CB CYS A 33 22.643 -2.364 0.943 1.00 0.00 C ATOM 385 SG CYS A 33 22.733 -2.789 2.707 1.00 0.00 S ATOM 0 H CYS A 33 22.411 -0.002 2.605 1.00 0.00 H new ATOM 0 HA CYS A 33 22.006 -0.681 -0.285 1.00 0.00 H new ATOM 0 HB2 CYS A 33 22.071 -3.122 0.408 1.00 0.00 H new ATOM 0 HB3 CYS A 33 23.644 -2.357 0.512 1.00 0.00 H new ATOM 390 N ALA A 34 19.716 -0.130 0.669 1.00 0.00 N ATOM 391 CA ALA A 34 18.273 -0.096 1.059 1.00 0.00 C ATOM 392 C ALA A 34 17.451 -1.064 0.195 1.00 0.00 C ATOM 393 O ALA A 34 16.337 -0.762 -0.194 1.00 0.00 O ATOM 394 CB ALA A 34 17.827 1.346 0.814 1.00 0.00 C ATOM 0 H ALA A 34 19.996 0.574 -0.014 1.00 0.00 H new ATOM 0 HA ALA A 34 18.127 -0.402 2.095 1.00 0.00 H new ATOM 0 HB1 ALA A 34 16.775 1.451 1.078 1.00 0.00 H new ATOM 0 HB2 ALA A 34 18.424 2.021 1.427 1.00 0.00 H new ATOM 0 HB3 ALA A 34 17.964 1.595 -0.238 1.00 0.00 H new ATOM 400 N GLU A 35 17.983 -2.223 -0.103 1.00 0.00 N ATOM 401 CA GLU A 35 17.217 -3.198 -0.938 1.00 0.00 C ATOM 402 C GLU A 35 16.863 -4.439 -0.112 1.00 0.00 C ATOM 403 O GLU A 35 17.423 -4.679 0.945 1.00 0.00 O ATOM 404 CB GLU A 35 18.146 -3.545 -2.106 1.00 0.00 C ATOM 405 CG GLU A 35 17.659 -2.824 -3.372 1.00 0.00 C ATOM 406 CD GLU A 35 18.256 -1.422 -3.430 1.00 0.00 C ATOM 407 OE1 GLU A 35 19.386 -1.306 -3.862 1.00 0.00 O ATOM 408 OE2 GLU A 35 17.573 -0.490 -3.046 1.00 0.00 O ATOM 0 H GLU A 35 18.908 -2.535 0.193 1.00 0.00 H new ATOM 0 HA GLU A 35 16.272 -2.789 -1.295 1.00 0.00 H new ATOM 0 HB2 GLU A 35 19.168 -3.247 -1.874 1.00 0.00 H new ATOM 0 HB3 GLU A 35 18.158 -4.623 -2.269 1.00 0.00 H new ATOM 0 HG2 GLU A 35 17.949 -3.389 -4.258 1.00 0.00 H new ATOM 0 HG3 GLU A 35 16.571 -2.766 -3.373 1.00 0.00 H new ATOM 415 N ALA A 36 15.926 -5.218 -0.580 1.00 0.00 N ATOM 416 CA ALA A 36 15.498 -6.437 0.179 1.00 0.00 C ATOM 417 C ALA A 36 16.086 -7.730 -0.419 1.00 0.00 C ATOM 418 O ALA A 36 15.819 -8.811 0.073 1.00 0.00 O ATOM 419 CB ALA A 36 13.970 -6.456 0.057 1.00 0.00 C ATOM 0 H ALA A 36 15.434 -5.065 -1.460 1.00 0.00 H new ATOM 0 HA ALA A 36 15.847 -6.397 1.211 1.00 0.00 H new ATOM 0 HB1 ALA A 36 13.573 -7.322 0.588 1.00 0.00 H new ATOM 0 HB2 ALA A 36 13.559 -5.545 0.491 1.00 0.00 H new ATOM 0 HB3 ALA A 36 13.690 -6.515 -0.995 1.00 0.00 H new ATOM 425 N GLU A 37 16.863 -7.650 -1.474 1.00 0.00 N ATOM 426 CA GLU A 37 17.424 -8.902 -2.075 1.00 0.00 C ATOM 427 C GLU A 37 18.640 -9.412 -1.285 1.00 0.00 C ATOM 428 O GLU A 37 18.932 -10.597 -1.294 1.00 0.00 O ATOM 429 CB GLU A 37 17.825 -8.544 -3.515 1.00 0.00 C ATOM 430 CG GLU A 37 18.787 -7.348 -3.524 1.00 0.00 C ATOM 431 CD GLU A 37 18.129 -6.176 -4.250 1.00 0.00 C ATOM 432 OE1 GLU A 37 17.052 -5.775 -3.833 1.00 0.00 O ATOM 433 OE2 GLU A 37 18.714 -5.694 -5.206 1.00 0.00 O ATOM 0 H GLU A 37 17.130 -6.783 -1.940 1.00 0.00 H new ATOM 0 HA GLU A 37 16.687 -9.704 -2.051 1.00 0.00 H new ATOM 0 HB2 GLU A 37 18.299 -9.403 -3.991 1.00 0.00 H new ATOM 0 HB3 GLU A 37 16.935 -8.307 -4.098 1.00 0.00 H new ATOM 0 HG2 GLU A 37 19.040 -7.062 -2.503 1.00 0.00 H new ATOM 0 HG3 GLU A 37 19.719 -7.620 -4.019 1.00 0.00 H new ATOM 440 N GLY A 38 19.364 -8.542 -0.616 1.00 0.00 N ATOM 441 CA GLY A 38 20.567 -9.026 0.134 1.00 0.00 C ATOM 442 C GLY A 38 20.620 -8.456 1.553 1.00 0.00 C ATOM 443 O GLY A 38 20.869 -9.173 2.500 1.00 0.00 O ATOM 0 H GLY A 38 19.179 -7.541 -0.558 1.00 0.00 H new ATOM 0 HA2 GLY A 38 20.553 -10.115 0.180 1.00 0.00 H new ATOM 0 HA3 GLY A 38 21.470 -8.742 -0.406 1.00 0.00 H new ATOM 447 N CYS A 39 20.423 -7.178 1.715 1.00 0.00 N ATOM 448 CA CYS A 39 20.503 -6.583 3.089 1.00 0.00 C ATOM 449 C CYS A 39 19.222 -6.818 3.901 1.00 0.00 C ATOM 450 O CYS A 39 19.130 -6.393 5.036 1.00 0.00 O ATOM 451 CB CYS A 39 20.751 -5.086 2.885 1.00 0.00 C ATOM 452 SG CYS A 39 22.541 -4.797 2.733 1.00 0.00 S ATOM 0 H CYS A 39 20.211 -6.519 0.965 1.00 0.00 H new ATOM 0 HA CYS A 39 21.302 -7.054 3.662 1.00 0.00 H new ATOM 0 HB2 CYS A 39 20.236 -4.738 1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 39 20.348 -4.520 3.725 1.00 0.00 H new ATOM 457 N LEU A 40 18.239 -7.497 3.354 1.00 0.00 N ATOM 458 CA LEU A 40 16.986 -7.759 4.131 1.00 0.00 C ATOM 459 C LEU A 40 17.237 -8.868 5.165 1.00 0.00 C ATOM 460 O LEU A 40 16.557 -9.879 5.184 1.00 0.00 O ATOM 461 CB LEU A 40 15.939 -8.208 3.103 1.00 0.00 C ATOM 462 CG LEU A 40 14.552 -7.693 3.508 1.00 0.00 C ATOM 463 CD1 LEU A 40 13.495 -8.307 2.591 1.00 0.00 C ATOM 464 CD2 LEU A 40 14.241 -8.088 4.956 1.00 0.00 C ATOM 0 H LEU A 40 18.251 -7.879 2.408 1.00 0.00 H new ATOM 0 HA LEU A 40 16.651 -6.875 4.674 1.00 0.00 H new ATOM 0 HB2 LEU A 40 16.202 -7.830 2.115 1.00 0.00 H new ATOM 0 HB3 LEU A 40 15.927 -9.296 3.035 1.00 0.00 H new ATOM 0 HG LEU A 40 14.542 -6.607 3.420 1.00 0.00 H new ATOM 0 HD11 LEU A 40 12.509 -7.942 2.877 1.00 0.00 H new ATOM 0 HD12 LEU A 40 13.701 -8.025 1.559 1.00 0.00 H new ATOM 0 HD13 LEU A 40 13.521 -9.393 2.682 1.00 0.00 H new ATOM 0 HD21 LEU A 40 13.254 -7.716 5.231 1.00 0.00 H new ATOM 0 HD22 LEU A 40 14.259 -9.174 5.049 1.00 0.00 H new ATOM 0 HD23 LEU A 40 14.989 -7.655 5.620 1.00 0.00 H new