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= -0.131 K(o=-0.13,f=-0.66) 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 USER MOD ----------------------------------------------------------------- ATOM 66 N CYS A 5 17.955 11.156 -35.119 1.00 0.00 N ATOM 67 CA CYS A 5 19.009 10.390 -34.382 1.00 0.00 C ATOM 68 C CYS A 5 18.521 10.087 -32.957 1.00 0.00 C ATOM 69 O CYS A 5 18.721 10.875 -32.050 1.00 0.00 O ATOM 70 CB CYS A 5 20.232 11.313 -34.378 1.00 0.00 C ATOM 71 SG CYS A 5 21.481 10.700 -33.218 1.00 0.00 S ATOM 0 HA CYS A 5 19.243 9.429 -34.841 1.00 0.00 H new ATOM 0 HB2 CYS A 5 20.655 11.371 -35.381 1.00 0.00 H new ATOM 0 HB3 CYS A 5 19.932 12.323 -34.099 1.00 0.00 H new ATOM 76 N PRO A 6 17.877 8.953 -32.817 1.00 0.00 N ATOM 77 CA PRO A 6 17.335 8.530 -31.495 1.00 0.00 C ATOM 78 C PRO A 6 18.450 8.073 -30.535 1.00 0.00 C ATOM 79 O PRO A 6 18.262 8.041 -29.334 1.00 0.00 O ATOM 80 CB PRO A 6 16.421 7.362 -31.844 1.00 0.00 C ATOM 81 CG PRO A 6 16.957 6.821 -33.133 1.00 0.00 C ATOM 82 CD PRO A 6 17.590 7.971 -33.866 1.00 0.00 C ATOM 0 HA PRO A 6 16.826 9.344 -30.980 1.00 0.00 H new ATOM 0 HB2 PRO A 6 16.434 6.603 -31.062 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.387 7.689 -31.953 1.00 0.00 H new ATOM 0 HG2 PRO A 6 17.688 6.034 -32.946 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.157 6.379 -33.727 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.499 7.662 -34.382 1.00 0.00 H new ATOM 0 HD3 PRO A 6 16.919 8.380 -34.621 1.00 0.00 H new ATOM 90 N GLY A 7 19.594 7.701 -31.048 1.00 0.00 N ATOM 91 CA GLY A 7 20.699 7.232 -30.156 1.00 0.00 C ATOM 92 C GLY A 7 21.340 8.421 -29.429 1.00 0.00 C ATOM 93 O GLY A 7 21.673 8.340 -28.260 1.00 0.00 O ATOM 0 H GLY A 7 19.812 7.701 -32.044 1.00 0.00 H new ATOM 0 HA2 GLY A 7 20.310 6.519 -29.429 1.00 0.00 H new ATOM 0 HA3 GLY A 7 21.452 6.708 -30.744 1.00 0.00 H new ATOM 97 N CYS A 8 21.521 9.522 -30.109 1.00 0.00 N ATOM 98 CA CYS A 8 22.150 10.717 -29.461 1.00 0.00 C ATOM 99 C CYS A 8 21.094 11.565 -28.733 1.00 0.00 C ATOM 100 O CYS A 8 19.942 11.186 -28.641 1.00 0.00 O ATOM 101 CB CYS A 8 22.794 11.504 -30.607 1.00 0.00 C ATOM 102 SG CYS A 8 21.521 12.094 -31.753 1.00 0.00 S ATOM 0 H CYS A 8 21.261 9.648 -31.087 1.00 0.00 H new ATOM 0 HA CYS A 8 22.883 10.432 -28.706 1.00 0.00 H new ATOM 0 HB2 CYS A 8 23.354 12.349 -30.208 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.506 10.872 -31.137 1.00 0.00 H new ATOM 107 N GLY A 9 21.480 12.702 -28.209 1.00 0.00 N ATOM 108 CA GLY A 9 20.500 13.565 -27.481 1.00 0.00 C ATOM 109 C GLY A 9 20.786 15.041 -27.777 1.00 0.00 C ATOM 110 O GLY A 9 21.013 15.423 -28.911 1.00 0.00 O ATOM 0 H GLY A 9 22.431 13.069 -28.254 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.484 13.314 -27.786 1.00 0.00 H new ATOM 0 HA3 GLY A 9 20.566 13.381 -26.409 1.00 0.00 H new ATOM 114 N GLN A 10 20.777 15.879 -26.768 1.00 0.00 N ATOM 115 CA GLN A 10 21.039 17.339 -26.986 1.00 0.00 C ATOM 116 C GLN A 10 22.546 17.635 -27.103 1.00 0.00 C ATOM 117 O GLN A 10 23.031 18.616 -26.572 1.00 0.00 O ATOM 118 CB GLN A 10 20.448 18.041 -25.755 1.00 0.00 C ATOM 119 CG GLN A 10 19.070 18.613 -26.093 1.00 0.00 C ATOM 120 CD GLN A 10 18.223 18.691 -24.824 1.00 0.00 C ATOM 121 OE1 GLN A 10 18.163 17.745 -24.057 1.00 0.00 O ATOM 122 NE2 GLN A 10 17.556 19.775 -24.561 1.00 0.00 N ATOM 0 H GLN A 10 20.599 15.614 -25.799 1.00 0.00 H new ATOM 0 HA GLN A 10 20.591 17.686 -27.917 1.00 0.00 H new ATOM 0 HB2 GLN A 10 20.366 17.336 -24.928 1.00 0.00 H new ATOM 0 HB3 GLN A 10 21.113 18.840 -25.427 1.00 0.00 H new ATOM 0 HG2 GLN A 10 19.175 19.604 -26.534 1.00 0.00 H new ATOM 0 HG3 GLN A 10 18.576 17.985 -26.834 1.00 0.00 H new ATOM 0 HE21 GLN A 10 17.602 20.570 -25.199 1.00 0.00 H new ATOM 0 HE22 GLN A 10 16.986 19.831 -23.717 1.00 0.00 H new ATOM 131 N GLY A 11 23.293 16.810 -27.794 1.00 0.00 N ATOM 132 CA GLY A 11 24.760 17.066 -27.944 1.00 0.00 C ATOM 133 C GLY A 11 25.537 16.604 -26.697 1.00 0.00 C ATOM 134 O GLY A 11 26.659 16.152 -26.802 1.00 0.00 O ATOM 0 H GLY A 11 22.951 15.970 -28.261 1.00 0.00 H new ATOM 0 HA2 GLY A 11 25.135 16.543 -28.824 1.00 0.00 H new ATOM 0 HA3 GLY A 11 24.931 18.130 -28.109 1.00 0.00 H new ATOM 138 N VAL A 12 24.961 16.722 -25.522 1.00 0.00 N ATOM 139 CA VAL A 12 25.682 16.300 -24.279 1.00 0.00 C ATOM 140 C VAL A 12 24.792 15.393 -23.410 1.00 0.00 C ATOM 141 O VAL A 12 24.481 15.711 -22.275 1.00 0.00 O ATOM 142 CB VAL A 12 26.021 17.607 -23.540 1.00 0.00 C ATOM 143 CG1 VAL A 12 27.078 18.384 -24.328 1.00 0.00 C ATOM 144 CG2 VAL A 12 24.765 18.481 -23.395 1.00 0.00 C ATOM 0 H VAL A 12 24.023 17.092 -25.372 1.00 0.00 H new ATOM 0 HA VAL A 12 26.577 15.722 -24.508 1.00 0.00 H new ATOM 0 HB VAL A 12 26.402 17.357 -22.550 1.00 0.00 H new ATOM 0 HG11 VAL A 12 27.316 19.309 -23.803 1.00 0.00 H new ATOM 0 HG12 VAL A 12 27.979 17.778 -24.423 1.00 0.00 H new ATOM 0 HG13 VAL A 12 26.692 18.619 -25.320 1.00 0.00 H new ATOM 0 HG21 VAL A 12 25.021 19.402 -22.870 1.00 0.00 H new ATOM 0 HG22 VAL A 12 24.374 18.723 -24.383 1.00 0.00 H new ATOM 0 HG23 VAL A 12 24.008 17.939 -22.828 1.00 0.00 H new ATOM 154 N GLN A 13 24.389 14.267 -23.934 1.00 0.00 N ATOM 155 CA GLN A 13 23.530 13.333 -23.155 1.00 0.00 C ATOM 156 C GLN A 13 24.195 11.956 -23.091 1.00 0.00 C ATOM 157 O GLN A 13 24.048 11.143 -23.985 1.00 0.00 O ATOM 158 CB GLN A 13 22.210 13.266 -23.920 1.00 0.00 C ATOM 159 CG GLN A 13 21.146 12.578 -23.056 1.00 0.00 C ATOM 160 CD GLN A 13 20.060 13.589 -22.683 1.00 0.00 C ATOM 161 OE1 GLN A 13 20.267 14.424 -21.830 1.00 0.00 O ATOM 162 NE2 GLN A 13 18.907 13.555 -23.290 1.00 0.00 N ATOM 0 H GLN A 13 24.621 13.953 -24.876 1.00 0.00 H new ATOM 0 HA GLN A 13 23.376 13.664 -22.128 1.00 0.00 H new ATOM 0 HB2 GLN A 13 21.882 14.271 -24.187 1.00 0.00 H new ATOM 0 HB3 GLN A 13 22.346 12.717 -24.852 1.00 0.00 H new ATOM 0 HG2 GLN A 13 20.707 11.741 -23.599 1.00 0.00 H new ATOM 0 HG3 GLN A 13 21.603 12.170 -22.155 1.00 0.00 H new ATOM 0 HE21 GLN A 13 18.729 12.853 -24.009 1.00 0.00 H new ATOM 0 HE22 GLN A 13 18.182 14.230 -23.046 1.00 0.00 H new ATOM 171 N ALA A 14 24.927 11.698 -22.043 1.00 0.00 N ATOM 172 CA ALA A 14 25.616 10.377 -21.916 1.00 0.00 C ATOM 173 C ALA A 14 25.791 9.979 -20.445 1.00 0.00 C ATOM 174 O ALA A 14 25.715 10.802 -19.548 1.00 0.00 O ATOM 175 CB ALA A 14 26.983 10.581 -22.570 1.00 0.00 C ATOM 0 H ALA A 14 25.080 12.343 -21.268 1.00 0.00 H new ATOM 0 HA ALA A 14 25.040 9.580 -22.386 1.00 0.00 H new ATOM 0 HB1 ALA A 14 27.553 9.654 -22.518 1.00 0.00 H new ATOM 0 HB2 ALA A 14 26.848 10.866 -23.613 1.00 0.00 H new ATOM 0 HB3 ALA A 14 27.523 11.369 -22.045 1.00 0.00 H new ATOM 181 N GLY A 15 26.035 8.718 -20.207 1.00 0.00 N ATOM 182 CA GLY A 15 26.238 8.214 -18.811 1.00 0.00 C ATOM 183 C GLY A 15 27.291 7.102 -18.846 1.00 0.00 C ATOM 184 O GLY A 15 28.325 7.191 -18.210 1.00 0.00 O ATOM 0 H GLY A 15 26.104 8.002 -20.930 1.00 0.00 H new ATOM 0 HA2 GLY A 15 26.564 9.024 -18.159 1.00 0.00 H new ATOM 0 HA3 GLY A 15 25.300 7.835 -18.404 1.00 0.00 H new ATOM 188 N CYS A 16 27.042 6.074 -19.614 1.00 0.00 N ATOM 189 CA CYS A 16 28.025 4.950 -19.743 1.00 0.00 C ATOM 190 C CYS A 16 28.412 4.805 -21.222 1.00 0.00 C ATOM 191 O CYS A 16 27.900 3.953 -21.920 1.00 0.00 O ATOM 192 CB CYS A 16 27.309 3.689 -19.222 1.00 0.00 C ATOM 193 SG CYS A 16 25.527 3.784 -19.551 1.00 0.00 S ATOM 0 H CYS A 16 26.191 5.961 -20.165 1.00 0.00 H new ATOM 0 HA CYS A 16 28.940 5.121 -19.175 1.00 0.00 H new ATOM 0 HB2 CYS A 16 27.726 2.803 -19.701 1.00 0.00 H new ATOM 0 HB3 CYS A 16 27.481 3.583 -18.151 1.00 0.00 H new ATOM 198 N PRO A 17 29.296 5.674 -21.665 1.00 0.00 N ATOM 199 CA PRO A 17 29.736 5.673 -23.089 1.00 0.00 C ATOM 200 C PRO A 17 30.537 4.408 -23.451 1.00 0.00 C ATOM 201 O PRO A 17 30.594 4.022 -24.601 1.00 0.00 O ATOM 202 CB PRO A 17 30.608 6.923 -23.199 1.00 0.00 C ATOM 203 CG PRO A 17 31.079 7.185 -21.804 1.00 0.00 C ATOM 204 CD PRO A 17 29.971 6.728 -20.889 1.00 0.00 C ATOM 0 HA PRO A 17 28.891 5.676 -23.778 1.00 0.00 H new ATOM 0 HB2 PRO A 17 31.447 6.762 -23.876 1.00 0.00 H new ATOM 0 HB3 PRO A 17 30.041 7.768 -23.590 1.00 0.00 H new ATOM 0 HG2 PRO A 17 32.002 6.643 -21.597 1.00 0.00 H new ATOM 0 HG3 PRO A 17 31.292 8.244 -21.658 1.00 0.00 H new ATOM 0 HD2 PRO A 17 30.362 6.344 -19.946 1.00 0.00 H new ATOM 0 HD3 PRO A 17 29.291 7.544 -20.644 1.00 0.00 H new ATOM 212 N GLY A 18 31.152 3.761 -22.493 1.00 0.00 N ATOM 213 CA GLY A 18 31.934 2.527 -22.815 1.00 0.00 C ATOM 214 C GLY A 18 31.074 1.283 -22.568 1.00 0.00 C ATOM 215 O GLY A 18 31.590 0.188 -22.434 1.00 0.00 O ATOM 0 H GLY A 18 31.147 4.031 -21.509 1.00 0.00 H new ATOM 0 HA2 GLY A 18 32.260 2.554 -23.855 1.00 0.00 H new ATOM 0 HA3 GLY A 18 32.833 2.486 -22.200 1.00 0.00 H new ATOM 219 N GLY A 19 29.775 1.431 -22.518 1.00 0.00 N ATOM 220 CA GLY A 19 28.901 0.251 -22.284 1.00 0.00 C ATOM 221 C GLY A 19 28.196 0.428 -20.941 1.00 0.00 C ATOM 222 O GLY A 19 28.775 0.917 -19.985 1.00 0.00 O ATOM 0 H GLY A 19 29.285 2.319 -22.629 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.169 0.157 -23.086 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.493 -0.664 -22.283 1.00 0.00 H new ATOM 226 N CYS A 20 26.953 0.042 -20.855 1.00 0.00 N ATOM 227 CA CYS A 20 26.204 0.183 -19.573 1.00 0.00 C ATOM 228 C CYS A 20 25.967 -1.199 -18.956 1.00 0.00 C ATOM 229 O CYS A 20 26.156 -2.221 -19.594 1.00 0.00 O ATOM 230 CB CYS A 20 24.874 0.846 -19.946 1.00 0.00 C ATOM 231 SG CYS A 20 25.187 2.341 -20.923 1.00 0.00 S ATOM 0 H CYS A 20 26.420 -0.368 -21.622 1.00 0.00 H new ATOM 0 HA CYS A 20 26.750 0.775 -18.838 1.00 0.00 H new ATOM 0 HB2 CYS A 20 24.257 0.151 -20.516 1.00 0.00 H new ATOM 0 HB3 CYS A 20 24.318 1.100 -19.044 1.00 0.00 H new ATOM 236 N VAL A 21 25.552 -1.239 -17.724 1.00 0.00 N ATOM 237 CA VAL A 21 25.306 -2.556 -17.062 1.00 0.00 C ATOM 238 C VAL A 21 23.950 -3.130 -17.504 1.00 0.00 C ATOM 239 O VAL A 21 23.040 -3.288 -16.714 1.00 0.00 O ATOM 240 CB VAL A 21 25.319 -2.258 -15.549 1.00 0.00 C ATOM 241 CG1 VAL A 21 25.342 -3.569 -14.764 1.00 0.00 C ATOM 242 CG2 VAL A 21 26.576 -1.456 -15.199 1.00 0.00 C ATOM 0 H VAL A 21 25.371 -0.420 -17.143 1.00 0.00 H new ATOM 0 HA VAL A 21 26.058 -3.299 -17.328 1.00 0.00 H new ATOM 0 HB VAL A 21 24.426 -1.689 -15.291 1.00 0.00 H new ATOM 0 HG11 VAL A 21 25.351 -3.353 -13.696 1.00 0.00 H new ATOM 0 HG12 VAL A 21 24.456 -4.155 -15.008 1.00 0.00 H new ATOM 0 HG13 VAL A 21 26.235 -4.135 -15.027 1.00 0.00 H new ATOM 0 HG21 VAL A 21 26.587 -1.245 -14.130 1.00 0.00 H new ATOM 0 HG22 VAL A 21 27.462 -2.034 -15.463 1.00 0.00 H new ATOM 0 HG23 VAL A 21 26.576 -0.518 -15.754 1.00 0.00 H new ATOM 252 N GLU A 22 23.817 -3.452 -18.763 1.00 0.00 N ATOM 253 CA GLU A 22 22.536 -4.028 -19.257 1.00 0.00 C ATOM 254 C GLU A 22 22.624 -5.564 -19.288 1.00 0.00 C ATOM 255 O GLU A 22 21.642 -6.254 -19.090 1.00 0.00 O ATOM 256 CB GLU A 22 22.360 -3.471 -20.672 1.00 0.00 C ATOM 257 CG GLU A 22 21.036 -2.706 -20.777 1.00 0.00 C ATOM 258 CD GLU A 22 20.343 -3.081 -22.086 1.00 0.00 C ATOM 259 OE1 GLU A 22 20.970 -2.960 -23.124 1.00 0.00 O ATOM 260 OE2 GLU A 22 19.197 -3.481 -22.031 1.00 0.00 O ATOM 0 H GLU A 22 24.543 -3.340 -19.471 1.00 0.00 H new ATOM 0 HA GLU A 22 21.694 -3.769 -18.615 1.00 0.00 H new ATOM 0 HB2 GLU A 22 23.191 -2.810 -20.917 1.00 0.00 H new ATOM 0 HB3 GLU A 22 22.377 -4.285 -21.396 1.00 0.00 H new ATOM 0 HG2 GLU A 22 20.394 -2.947 -19.930 1.00 0.00 H new ATOM 0 HG3 GLU A 22 21.219 -1.632 -20.743 1.00 0.00 H new ATOM 267 N GLU A 23 23.792 -6.102 -19.536 1.00 0.00 N ATOM 268 CA GLU A 23 23.946 -7.584 -19.592 1.00 0.00 C ATOM 269 C GLU A 23 24.399 -8.128 -18.229 1.00 0.00 C ATOM 270 O GLU A 23 25.394 -8.825 -18.127 1.00 0.00 O ATOM 271 CB GLU A 23 25.010 -7.827 -20.684 1.00 0.00 C ATOM 272 CG GLU A 23 24.648 -7.046 -21.971 1.00 0.00 C ATOM 273 CD GLU A 23 24.156 -7.995 -23.075 1.00 0.00 C ATOM 274 OE1 GLU A 23 23.911 -9.154 -22.787 1.00 0.00 O ATOM 275 OE2 GLU A 23 24.035 -7.541 -24.200 1.00 0.00 O ATOM 0 H GLU A 23 24.648 -5.574 -19.703 1.00 0.00 H new ATOM 0 HA GLU A 23 23.012 -8.096 -19.823 1.00 0.00 H new ATOM 0 HB2 GLU A 23 25.989 -7.513 -20.323 1.00 0.00 H new ATOM 0 HB3 GLU A 23 25.078 -8.892 -20.904 1.00 0.00 H new ATOM 0 HG2 GLU A 23 23.875 -6.311 -21.748 1.00 0.00 H new ATOM 0 HG3 GLU A 23 25.520 -6.495 -22.323 1.00 0.00 H new ATOM 282 N GLU A 24 23.653 -7.822 -17.192 1.00 0.00 N ATOM 283 CA GLU A 24 23.983 -8.301 -15.814 1.00 0.00 C ATOM 284 C GLU A 24 25.501 -8.271 -15.539 1.00 0.00 C ATOM 285 O GLU A 24 26.145 -9.299 -15.385 1.00 0.00 O ATOM 286 CB GLU A 24 23.434 -9.723 -15.760 1.00 0.00 C ATOM 287 CG GLU A 24 21.901 -9.686 -15.835 1.00 0.00 C ATOM 288 CD GLU A 24 21.315 -10.076 -14.479 1.00 0.00 C ATOM 289 OE1 GLU A 24 21.631 -9.416 -13.499 1.00 0.00 O ATOM 290 OE2 GLU A 24 20.564 -11.028 -14.431 1.00 0.00 O ATOM 0 H GLU A 24 22.812 -7.248 -17.247 1.00 0.00 H new ATOM 0 HA GLU A 24 23.547 -7.660 -15.048 1.00 0.00 H new ATOM 0 HB2 GLU A 24 23.835 -10.310 -16.587 1.00 0.00 H new ATOM 0 HB3 GLU A 24 23.751 -10.212 -14.839 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.564 -8.688 -16.115 1.00 0.00 H new ATOM 0 HG3 GLU A 24 21.547 -10.370 -16.606 1.00 0.00 H new ATOM 297 N ASP A 25 26.072 -7.094 -15.455 1.00 0.00 N ATOM 298 CA ASP A 25 27.536 -6.975 -15.165 1.00 0.00 C ATOM 299 C ASP A 25 27.775 -6.899 -13.643 1.00 0.00 C ATOM 300 O ASP A 25 28.899 -6.958 -13.184 1.00 0.00 O ATOM 301 CB ASP A 25 27.971 -5.661 -15.830 1.00 0.00 C ATOM 302 CG ASP A 25 29.196 -5.893 -16.715 1.00 0.00 C ATOM 303 OD1 ASP A 25 29.914 -6.850 -16.489 1.00 0.00 O ATOM 304 OD2 ASP A 25 29.408 -5.092 -17.604 1.00 0.00 O ATOM 0 H ASP A 25 25.585 -6.206 -15.575 1.00 0.00 H new ATOM 0 HA ASP A 25 28.096 -7.832 -15.539 1.00 0.00 H new ATOM 0 HB2 ASP A 25 27.153 -5.260 -16.428 1.00 0.00 H new ATOM 0 HB3 ASP A 25 28.201 -4.918 -15.066 1.00 0.00 H new ATOM 309 N GLY A 26 26.728 -6.745 -12.863 1.00 0.00 N ATOM 310 CA GLY A 26 26.893 -6.643 -11.382 1.00 0.00 C ATOM 311 C GLY A 26 27.069 -5.173 -10.999 1.00 0.00 C ATOM 312 O GLY A 26 26.215 -4.582 -10.362 1.00 0.00 O ATOM 0 H GLY A 26 25.765 -6.686 -13.193 1.00 0.00 H new ATOM 0 HA2 GLY A 26 26.023 -7.062 -10.877 1.00 0.00 H new ATOM 0 HA3 GLY A 26 27.758 -7.222 -11.059 1.00 0.00 H new ATOM 316 N GLY A 27 28.163 -4.581 -11.397 1.00 0.00 N ATOM 317 CA GLY A 27 28.412 -3.141 -11.076 1.00 0.00 C ATOM 318 C GLY A 27 28.632 -2.964 -9.569 1.00 0.00 C ATOM 319 O GLY A 27 28.526 -3.900 -8.797 1.00 0.00 O ATOM 0 H GLY A 27 28.902 -5.035 -11.935 1.00 0.00 H new ATOM 0 HA2 GLY A 27 29.285 -2.785 -11.623 1.00 0.00 H new ATOM 0 HA3 GLY A 27 27.565 -2.537 -11.401 1.00 0.00 H new ATOM 323 N SER A 28 28.931 -1.764 -9.145 1.00 0.00 N ATOM 324 CA SER A 28 29.153 -1.509 -7.688 1.00 0.00 C ATOM 325 C SER A 28 28.012 -0.638 -7.132 1.00 0.00 C ATOM 326 O SER A 28 28.065 0.576 -7.222 1.00 0.00 O ATOM 327 CB SER A 28 30.490 -0.768 -7.609 1.00 0.00 C ATOM 328 OG SER A 28 31.079 -0.993 -6.334 1.00 0.00 O ATOM 0 H SER A 28 29.032 -0.946 -9.746 1.00 0.00 H new ATOM 0 HA SER A 28 29.170 -2.428 -7.102 1.00 0.00 H new ATOM 0 HB2 SER A 28 31.158 -1.115 -8.397 1.00 0.00 H new ATOM 0 HB3 SER A 28 30.337 0.299 -7.768 1.00 0.00 H new ATOM 0 HG SER A 28 31.936 -0.521 -6.282 1.00 0.00 H new ATOM 334 N PRO A 29 27.012 -1.288 -6.579 1.00 0.00 N ATOM 335 CA PRO A 29 25.848 -0.556 -6.015 1.00 0.00 C ATOM 336 C PRO A 29 26.237 0.165 -4.714 1.00 0.00 C ATOM 337 O PRO A 29 26.479 -0.461 -3.696 1.00 0.00 O ATOM 338 CB PRO A 29 24.825 -1.659 -5.751 1.00 0.00 C ATOM 339 CG PRO A 29 25.631 -2.910 -5.590 1.00 0.00 C ATOM 340 CD PRO A 29 26.874 -2.746 -6.428 1.00 0.00 C ATOM 0 HA PRO A 29 25.467 0.219 -6.680 1.00 0.00 H new ATOM 0 HB2 PRO A 29 24.241 -1.449 -4.855 1.00 0.00 H new ATOM 0 HB3 PRO A 29 24.120 -1.748 -6.577 1.00 0.00 H new ATOM 0 HG2 PRO A 29 25.890 -3.070 -4.543 1.00 0.00 H new ATOM 0 HG3 PRO A 29 25.060 -3.781 -5.913 1.00 0.00 H new ATOM 0 HD2 PRO A 29 27.746 -3.181 -5.939 1.00 0.00 H new ATOM 0 HD3 PRO A 29 26.772 -3.239 -7.394 1.00 0.00 H new ATOM 348 N ALA A 30 26.297 1.471 -4.738 1.00 0.00 N ATOM 349 CA ALA A 30 26.669 2.229 -3.508 1.00 0.00 C ATOM 350 C ALA A 30 25.467 2.339 -2.566 1.00 0.00 C ATOM 351 O ALA A 30 25.540 1.968 -1.408 1.00 0.00 O ATOM 352 CB ALA A 30 27.101 3.614 -4.000 1.00 0.00 C ATOM 0 H ALA A 30 26.104 2.046 -5.558 1.00 0.00 H new ATOM 0 HA ALA A 30 27.463 1.735 -2.948 1.00 0.00 H new ATOM 0 HB1 ALA A 30 27.390 4.229 -3.148 1.00 0.00 H new ATOM 0 HB2 ALA A 30 27.949 3.511 -4.677 1.00 0.00 H new ATOM 0 HB3 ALA A 30 26.272 4.088 -4.526 1.00 0.00 H new ATOM 358 N GLU A 31 24.355 2.835 -3.048 1.00 0.00 N ATOM 359 CA GLU A 31 23.145 2.963 -2.184 1.00 0.00 C ATOM 360 C GLU A 31 22.277 1.696 -2.260 1.00 0.00 C ATOM 361 O GLU A 31 21.127 1.699 -1.863 1.00 0.00 O ATOM 362 CB GLU A 31 22.384 4.166 -2.749 1.00 0.00 C ATOM 363 CG GLU A 31 21.695 4.920 -1.605 1.00 0.00 C ATOM 364 CD GLU A 31 21.397 6.356 -2.032 1.00 0.00 C ATOM 365 OE1 GLU A 31 20.481 6.546 -2.812 1.00 0.00 O ATOM 366 OE2 GLU A 31 22.090 7.248 -1.572 1.00 0.00 O ATOM 0 H GLU A 31 24.234 3.158 -4.008 1.00 0.00 H new ATOM 0 HA GLU A 31 23.409 3.094 -1.134 1.00 0.00 H new ATOM 0 HB2 GLU A 31 23.071 4.830 -3.274 1.00 0.00 H new ATOM 0 HB3 GLU A 31 21.644 3.832 -3.476 1.00 0.00 H new ATOM 0 HG2 GLU A 31 20.770 4.414 -1.330 1.00 0.00 H new ATOM 0 HG3 GLU A 31 22.333 4.919 -0.721 1.00 0.00 H new ATOM 373 N GLY A 32 22.819 0.610 -2.746 1.00 0.00 N ATOM 374 CA GLY A 32 22.034 -0.656 -2.838 1.00 0.00 C ATOM 375 C GLY A 32 22.151 -1.426 -1.522 1.00 0.00 C ATOM 376 O GLY A 32 22.192 -2.642 -1.502 1.00 0.00 O ATOM 0 H GLY A 32 23.779 0.546 -3.085 1.00 0.00 H new ATOM 0 HA2 GLY A 32 20.988 -0.433 -3.049 1.00 0.00 H new ATOM 0 HA3 GLY A 32 22.403 -1.266 -3.663 1.00 0.00 H new ATOM 380 N CYS A 33 22.196 -0.723 -0.421 1.00 0.00 N ATOM 381 CA CYS A 33 22.295 -1.402 0.906 1.00 0.00 C ATOM 382 C CYS A 33 21.023 -1.160 1.735 1.00 0.00 C ATOM 383 O CYS A 33 21.042 -1.261 2.949 1.00 0.00 O ATOM 384 CB CYS A 33 23.510 -0.767 1.589 1.00 0.00 C ATOM 385 SG CYS A 33 24.432 -2.040 2.487 1.00 0.00 S ATOM 0 H CYS A 33 22.168 0.296 -0.383 1.00 0.00 H new ATOM 0 HA CYS A 33 22.401 -2.482 0.804 1.00 0.00 H new ATOM 0 HB2 CYS A 33 24.152 -0.294 0.846 1.00 0.00 H new ATOM 0 HB3 CYS A 33 23.187 0.015 2.276 1.00 0.00 H new ATOM 390 N ALA A 34 19.920 -0.836 1.099 1.00 0.00 N ATOM 391 CA ALA A 34 18.656 -0.584 1.863 1.00 0.00 C ATOM 392 C ALA A 34 17.427 -0.903 0.996 1.00 0.00 C ATOM 393 O ALA A 34 16.482 -0.134 0.939 1.00 0.00 O ATOM 394 CB ALA A 34 18.695 0.905 2.214 1.00 0.00 C ATOM 0 H ALA A 34 19.841 -0.736 0.087 1.00 0.00 H new ATOM 0 HA ALA A 34 18.583 -1.212 2.751 1.00 0.00 H new ATOM 0 HB1 ALA A 34 17.800 1.170 2.777 1.00 0.00 H new ATOM 0 HB2 ALA A 34 19.578 1.113 2.818 1.00 0.00 H new ATOM 0 HB3 ALA A 34 18.735 1.494 1.298 1.00 0.00 H new ATOM 400 N GLU A 35 17.434 -2.028 0.329 1.00 0.00 N ATOM 401 CA GLU A 35 16.266 -2.402 -0.533 1.00 0.00 C ATOM 402 C GLU A 35 15.789 -3.822 -0.195 1.00 0.00 C ATOM 403 O GLU A 35 16.031 -4.320 0.887 1.00 0.00 O ATOM 404 CB GLU A 35 16.779 -2.302 -1.981 1.00 0.00 C ATOM 405 CG GLU A 35 18.117 -3.037 -2.138 1.00 0.00 C ATOM 406 CD GLU A 35 18.526 -3.033 -3.609 1.00 0.00 C ATOM 407 OE1 GLU A 35 18.790 -1.964 -4.127 1.00 0.00 O ATOM 408 OE2 GLU A 35 18.558 -4.098 -4.198 1.00 0.00 O ATOM 0 H GLU A 35 18.196 -2.706 0.342 1.00 0.00 H new ATOM 0 HA GLU A 35 15.408 -1.749 -0.377 1.00 0.00 H new ATOM 0 HB2 GLU A 35 16.043 -2.728 -2.662 1.00 0.00 H new ATOM 0 HB3 GLU A 35 16.900 -1.254 -2.257 1.00 0.00 H new ATOM 0 HG2 GLU A 35 18.884 -2.552 -1.534 1.00 0.00 H new ATOM 0 HG3 GLU A 35 18.027 -4.061 -1.777 1.00 0.00 H new ATOM 415 N ALA A 36 15.110 -4.475 -1.108 1.00 0.00 N ATOM 416 CA ALA A 36 14.615 -5.861 -0.825 1.00 0.00 C ATOM 417 C ALA A 36 15.756 -6.874 -0.957 1.00 0.00 C ATOM 418 O ALA A 36 15.711 -7.945 -0.381 1.00 0.00 O ATOM 419 CB ALA A 36 13.536 -6.128 -1.878 1.00 0.00 C ATOM 0 H ALA A 36 14.878 -4.111 -2.032 1.00 0.00 H new ATOM 0 HA ALA A 36 14.225 -5.955 0.188 1.00 0.00 H new ATOM 0 HB1 ALA A 36 13.126 -7.128 -1.734 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.739 -5.391 -1.777 1.00 0.00 H new ATOM 0 HB3 ALA A 36 13.974 -6.056 -2.874 1.00 0.00 H new ATOM 425 N GLU A 37 16.781 -6.550 -1.708 1.00 0.00 N ATOM 426 CA GLU A 37 17.923 -7.498 -1.861 1.00 0.00 C ATOM 427 C GLU A 37 18.838 -7.413 -0.632 1.00 0.00 C ATOM 428 O GLU A 37 19.418 -8.396 -0.208 1.00 0.00 O ATOM 429 CB GLU A 37 18.662 -7.048 -3.129 1.00 0.00 C ATOM 430 CG GLU A 37 19.087 -8.276 -3.944 1.00 0.00 C ATOM 431 CD GLU A 37 17.982 -8.655 -4.930 1.00 0.00 C ATOM 432 OE1 GLU A 37 16.963 -9.153 -4.488 1.00 0.00 O ATOM 433 OE2 GLU A 37 18.176 -8.454 -6.114 1.00 0.00 O ATOM 0 H GLU A 37 16.874 -5.672 -2.219 1.00 0.00 H new ATOM 0 HA GLU A 37 17.594 -8.534 -1.943 1.00 0.00 H new ATOM 0 HB2 GLU A 37 18.017 -6.407 -3.729 1.00 0.00 H new ATOM 0 HB3 GLU A 37 19.538 -6.457 -2.861 1.00 0.00 H new ATOM 0 HG2 GLU A 37 20.010 -8.064 -4.483 1.00 0.00 H new ATOM 0 HG3 GLU A 37 19.293 -9.113 -3.276 1.00 0.00 H new ATOM 440 N GLY A 38 18.966 -6.247 -0.052 1.00 0.00 N ATOM 441 CA GLY A 38 19.836 -6.088 1.150 1.00 0.00 C ATOM 442 C GLY A 38 21.094 -5.318 0.758 1.00 0.00 C ATOM 443 O GLY A 38 21.091 -4.106 0.696 1.00 0.00 O ATOM 0 H GLY A 38 18.502 -5.393 -0.362 1.00 0.00 H new ATOM 0 HA2 GLY A 38 19.299 -5.556 1.935 1.00 0.00 H new ATOM 0 HA3 GLY A 38 20.103 -7.065 1.553 1.00 0.00 H new ATOM 447 N CYS A 39 22.166 -6.016 0.487 1.00 0.00 N ATOM 448 CA CYS A 39 23.438 -5.336 0.082 1.00 0.00 C ATOM 449 C CYS A 39 24.357 -6.338 -0.622 1.00 0.00 C ATOM 450 O CYS A 39 24.806 -7.304 -0.026 1.00 0.00 O ATOM 451 CB CYS A 39 24.072 -4.840 1.386 1.00 0.00 C ATOM 452 SG CYS A 39 25.026 -3.340 1.059 1.00 0.00 S ATOM 0 H CYS A 39 22.218 -7.034 0.528 1.00 0.00 H new ATOM 0 HA CYS A 39 23.265 -4.513 -0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 39 23.297 -4.637 2.125 1.00 0.00 H new ATOM 0 HB3 CYS A 39 24.719 -5.611 1.805 1.00 0.00 H new ATOM 457 N LEU A 40 24.632 -6.134 -1.887 1.00 0.00 N ATOM 458 CA LEU A 40 25.509 -7.086 -2.625 1.00 0.00 C ATOM 459 C LEU A 40 26.982 -6.667 -2.521 1.00 0.00 C ATOM 460 O LEU A 40 27.376 -5.610 -2.984 1.00 0.00 O ATOM 461 CB LEU A 40 25.032 -7.030 -4.080 1.00 0.00 C ATOM 462 CG LEU A 40 25.459 -8.309 -4.808 1.00 0.00 C ATOM 463 CD1 LEU A 40 24.221 -9.077 -5.268 1.00 0.00 C ATOM 464 CD2 LEU A 40 26.309 -7.943 -6.025 1.00 0.00 C ATOM 0 H LEU A 40 24.286 -5.348 -2.438 1.00 0.00 H new ATOM 0 HA LEU A 40 25.446 -8.094 -2.214 1.00 0.00 H new ATOM 0 HB2 LEU A 40 23.948 -6.924 -4.114 1.00 0.00 H new ATOM 0 HB3 LEU A 40 25.454 -6.157 -4.579 1.00 0.00 H new ATOM 0 HG LEU A 40 26.041 -8.933 -4.129 1.00 0.00 H new ATOM 0 HD11 LEU A 40 24.528 -9.986 -5.785 1.00 0.00 H new ATOM 0 HD12 LEU A 40 23.613 -9.340 -4.402 1.00 0.00 H new ATOM 0 HD13 LEU A 40 23.637 -8.454 -5.945 1.00 0.00 H new ATOM 0 HD21 LEU A 40 26.613 -8.852 -6.543 1.00 0.00 H new ATOM 0 HD22 LEU A 40 25.726 -7.318 -6.701 1.00 0.00 H new ATOM 0 HD23 LEU A 40 27.195 -7.398 -5.699 1.00 0.00 H new