USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 216 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 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 82:sc= 0.0727 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 18.874 29.812 17.726 1.00 0.00 N ATOM 34 CA CYS A 3 19.271 28.711 18.611 1.00 0.00 C ATOM 35 C CYS A 3 19.718 29.193 20.006 1.00 0.00 C ATOM 36 O CYS A 3 20.441 30.181 20.137 1.00 0.00 O ATOM 37 CB CYS A 3 20.339 27.841 17.926 1.00 0.00 C ATOM 38 SG CYS A 3 21.763 28.700 17.201 1.00 0.00 S ATOM 0 HA CYS A 3 18.389 28.096 18.789 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.713 27.125 18.658 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.853 27.267 17.137 1.00 0.00 H new ATOM 43 N ASN A 4 19.282 28.474 21.047 1.00 0.00 N ATOM 44 CA ASN A 4 19.394 28.823 22.470 1.00 0.00 C ATOM 45 C ASN A 4 20.828 28.628 23.027 1.00 0.00 C ATOM 46 O ASN A 4 21.076 27.843 23.948 1.00 0.00 O ATOM 47 CB ASN A 4 18.326 28.034 23.261 1.00 0.00 C ATOM 48 CG ASN A 4 16.892 28.167 22.755 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.196 27.187 22.511 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.382 29.363 22.579 1.00 0.00 N ATOM 0 H ASN A 4 18.813 27.578 20.911 1.00 0.00 H new ATOM 0 HA ASN A 4 19.202 29.889 22.589 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.599 26.979 23.250 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.356 28.360 24.301 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.424 29.465 22.245 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.944 30.191 22.776 1.00 0.00 H new ATOM 57 N LEU A 5 21.797 29.320 22.424 1.00 0.00 N ATOM 58 CA LEU A 5 23.232 29.160 22.652 1.00 0.00 C ATOM 59 C LEU A 5 23.657 29.404 24.110 1.00 0.00 C ATOM 60 O LEU A 5 24.531 28.696 24.595 1.00 0.00 O ATOM 61 CB LEU A 5 23.966 30.074 21.650 1.00 0.00 C ATOM 62 CG LEU A 5 25.506 30.006 21.670 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.047 28.595 21.438 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.056 30.892 20.553 1.00 0.00 C ATOM 0 H LEU A 5 21.591 30.040 21.732 1.00 0.00 H new ATOM 0 HA LEU A 5 23.509 28.120 22.480 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.625 29.825 20.645 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.666 31.104 21.842 1.00 0.00 H new ATOM 0 HG LEU A 5 25.821 30.336 22.660 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.137 28.614 21.464 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.677 27.931 22.219 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.713 28.233 20.466 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.145 30.851 20.559 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.685 30.538 19.591 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.731 31.920 20.711 1.00 0.00 H new ATOM 76 N ARG A 6 23.018 30.315 24.857 1.00 0.00 N ATOM 77 CA ARG A 6 23.324 30.559 26.282 1.00 0.00 C ATOM 78 C ARG A 6 22.908 29.392 27.180 1.00 0.00 C ATOM 79 O ARG A 6 23.673 28.994 28.062 1.00 0.00 O ATOM 80 CB ARG A 6 22.645 31.865 26.747 1.00 0.00 C ATOM 81 CG ARG A 6 23.592 32.815 27.496 1.00 0.00 C ATOM 82 CD ARG A 6 24.722 33.363 26.621 1.00 0.00 C ATOM 83 NE ARG A 6 24.203 34.032 25.417 1.00 0.00 N ATOM 84 CZ ARG A 6 24.567 33.812 24.167 1.00 0.00 C ATOM 85 NH1 ARG A 6 25.453 32.915 23.833 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 24.043 34.511 23.205 1.00 0.00 N ATOM 0 H ARG A 6 22.272 30.907 24.493 1.00 0.00 H new ATOM 0 HA ARG A 6 24.406 30.655 26.372 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.237 32.382 25.879 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.804 31.617 27.395 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.016 33.649 27.896 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.024 32.289 28.347 1.00 0.00 H new ATOM 0 HD2 ARG A 6 25.321 34.067 27.199 1.00 0.00 H new ATOM 0 HD3 ARG A 6 25.383 32.548 26.328 1.00 0.00 H new ATOM 0 HE ARG A 6 23.485 34.742 25.564 1.00 0.00 H new ATOM 0 HH11 ARG A 6 25.898 32.346 24.552 1.00 0.00 H new ATOM 0 HH12 ARG A 6 25.700 32.783 22.852 1.00 0.00 H new ATOM 0 HH21 ARG A 6 23.350 35.230 23.416 1.00 0.00 H new ATOM 0 HH22 ARG A 6 24.324 34.341 22.239 1.00 0.00 H new ATOM 100 N ARG A 7 21.722 28.822 26.922 1.00 0.00 N ATOM 101 CA ARG A 7 21.179 27.637 27.624 1.00 0.00 C ATOM 102 C ARG A 7 21.977 26.369 27.311 1.00 0.00 C ATOM 103 O ARG A 7 22.102 25.488 28.156 1.00 0.00 O ATOM 104 CB ARG A 7 19.699 27.426 27.264 1.00 0.00 C ATOM 105 CG ARG A 7 18.808 28.630 27.607 1.00 0.00 C ATOM 106 CD ARG A 7 17.335 28.280 27.373 1.00 0.00 C ATOM 107 NE ARG A 7 16.468 29.455 27.558 1.00 0.00 N ATOM 108 CZ ARG A 7 15.190 29.549 27.248 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.530 28.537 26.769 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 14.544 30.665 27.406 1.00 0.00 N ATOM 0 H ARG A 7 21.093 29.177 26.202 1.00 0.00 H new ATOM 0 HA ARG A 7 21.266 27.831 28.693 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.619 27.217 26.197 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.327 26.547 27.790 1.00 0.00 H new ATOM 0 HG2 ARG A 7 18.960 28.920 28.647 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.088 29.486 26.993 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.208 27.888 26.364 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.033 27.491 28.062 1.00 0.00 H new ATOM 0 HE ARG A 7 16.901 30.282 27.969 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.000 27.643 26.625 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.542 28.636 26.537 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.025 31.485 27.775 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.555 30.721 27.161 1.00 0.00 H new ATOM 124 N CYS A 8 22.550 26.303 26.115 1.00 0.00 N ATOM 125 CA CYS A 8 23.513 25.283 25.720 1.00 0.00 C ATOM 126 C CYS A 8 24.876 25.477 26.414 1.00 0.00 C ATOM 127 O CYS A 8 25.361 24.569 27.085 1.00 0.00 O ATOM 128 CB CYS A 8 23.620 25.370 24.204 1.00 0.00 C ATOM 129 SG CYS A 8 24.788 24.259 23.405 1.00 0.00 S ATOM 0 H CYS A 8 22.352 26.975 25.374 1.00 0.00 H new ATOM 0 HA CYS A 8 23.183 24.291 26.029 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.632 25.183 23.783 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.891 26.393 23.941 1.00 0.00 H new ATOM 134 N GLU A 9 25.463 26.678 26.336 1.00 0.00 N ATOM 135 CA GLU A 9 26.755 27.018 26.952 1.00 0.00 C ATOM 136 C GLU A 9 26.791 26.695 28.457 1.00 0.00 C ATOM 137 O GLU A 9 27.796 26.161 28.932 1.00 0.00 O ATOM 138 CB GLU A 9 27.089 28.508 26.698 1.00 0.00 C ATOM 139 CG GLU A 9 27.673 28.769 25.294 1.00 0.00 C ATOM 140 CD GLU A 9 27.863 30.265 24.964 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.811 30.605 24.212 1.00 0.00 O ATOM 142 OE2 GLU A 9 27.116 31.146 25.461 1.00 0.00 O1- ATOM 0 H GLU A 9 25.044 27.459 25.831 1.00 0.00 H new ATOM 0 HA GLU A 9 27.517 26.396 26.482 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.185 29.103 26.825 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.802 28.847 27.450 1.00 0.00 H new ATOM 0 HG2 GLU A 9 28.635 28.264 25.212 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.014 28.323 24.549 1.00 0.00 H new ATOM 149 N LEU A 10 25.703 26.929 29.205 1.00 0.00 N ATOM 150 CA LEU A 10 25.639 26.585 30.635 1.00 0.00 C ATOM 151 C LEU A 10 25.593 25.067 30.888 1.00 0.00 C ATOM 152 O LEU A 10 26.196 24.592 31.852 1.00 0.00 O ATOM 153 CB LEU A 10 24.517 27.392 31.318 1.00 0.00 C ATOM 154 CG LEU A 10 23.078 26.864 31.216 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.735 25.860 32.319 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.085 28.023 31.331 1.00 0.00 C ATOM 0 H LEU A 10 24.851 27.357 28.842 1.00 0.00 H new ATOM 0 HA LEU A 10 26.573 26.884 31.111 1.00 0.00 H new ATOM 0 HB2 LEU A 10 24.766 27.479 32.376 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.532 28.400 30.903 1.00 0.00 H new ATOM 0 HG LEU A 10 23.006 26.365 30.249 1.00 0.00 H new ATOM 0 HD11 LEU A 10 21.706 25.522 32.196 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.408 25.005 32.255 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.846 26.337 33.293 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.068 27.639 31.258 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.217 28.521 32.292 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.263 28.736 30.526 1.00 0.00 H new ATOM 168 N SER A 11 24.943 24.289 30.018 1.00 0.00 N ATOM 169 CA SER A 11 24.961 22.816 30.086 1.00 0.00 C ATOM 170 C SER A 11 26.334 22.220 29.752 1.00 0.00 C ATOM 171 O SER A 11 26.733 21.216 30.345 1.00 0.00 O ATOM 172 CB SER A 11 23.922 22.203 29.140 1.00 0.00 C ATOM 173 OG SER A 11 22.606 22.589 29.494 1.00 0.00 O ATOM 0 H SER A 11 24.388 24.657 29.245 1.00 0.00 H new ATOM 0 HA SER A 11 24.720 22.569 31.120 1.00 0.00 H new ATOM 0 HB2 SER A 11 24.131 22.515 28.117 1.00 0.00 H new ATOM 0 HB3 SER A 11 24.003 21.116 29.164 1.00 0.00 H new ATOM 0 HG SER A 11 22.414 23.475 29.123 1.00 0.00 H new ATOM 179 N CYS A 12 27.081 22.831 28.831 1.00 0.00 N ATOM 180 CA CYS A 12 28.428 22.381 28.464 1.00 0.00 C ATOM 181 C CYS A 12 29.475 22.790 29.522 1.00 0.00 C ATOM 182 O CYS A 12 30.416 22.039 29.794 1.00 0.00 O ATOM 183 CB CYS A 12 28.762 22.890 27.057 1.00 0.00 C ATOM 184 SG CYS A 12 27.461 22.597 25.830 1.00 0.00 S ATOM 0 H CYS A 12 26.769 23.655 28.316 1.00 0.00 H new ATOM 0 HA CYS A 12 28.455 21.292 28.443 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.962 23.960 27.108 1.00 0.00 H new ATOM 0 HB3 CYS A 12 29.680 22.410 26.718 1.00 0.00 H new ATOM 189 N ARG A 13 29.258 23.921 30.216 1.00 0.00 N ATOM 190 CA ARG A 13 30.080 24.384 31.347 1.00 0.00 C ATOM 191 C ARG A 13 30.156 23.361 32.487 1.00 0.00 C ATOM 192 O ARG A 13 31.226 23.202 33.077 1.00 0.00 O ATOM 193 CB ARG A 13 29.504 25.717 31.844 1.00 0.00 C ATOM 194 CG ARG A 13 30.407 26.413 32.870 1.00 0.00 C ATOM 195 CD ARG A 13 29.703 27.618 33.494 1.00 0.00 C ATOM 196 NE ARG A 13 28.591 27.199 34.364 1.00 0.00 N ATOM 197 CZ ARG A 13 28.458 27.424 35.657 1.00 0.00 C ATOM 198 NH1 ARG A 13 29.348 28.010 36.404 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 27.376 27.056 36.262 1.00 0.00 N ATOM 0 H ARG A 13 28.487 24.553 30.000 1.00 0.00 H new ATOM 0 HA ARG A 13 31.105 24.515 31.000 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.351 26.381 30.993 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.525 25.540 32.290 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.687 25.706 33.651 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.329 26.736 32.387 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.420 28.201 34.072 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.325 28.269 32.706 1.00 0.00 H new ATOM 0 HE ARG A 13 27.839 26.676 33.916 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.225 28.333 35.995 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.169 28.147 37.399 1.00 0.00 H new ATOM 0 HH21 ARG A 13 26.631 26.595 35.740 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.267 27.227 37.262 1.00 0.00 H new ATOM 213 N SER A 14 29.069 22.629 32.754 1.00 0.00 N ATOM 214 CA SER A 14 29.063 21.525 33.732 1.00 0.00 C ATOM 215 C SER A 14 29.998 20.377 33.322 1.00 0.00 C ATOM 216 O SER A 14 30.676 19.817 34.185 1.00 0.00 O ATOM 217 CB SER A 14 27.648 20.973 33.938 1.00 0.00 C ATOM 218 OG SER A 14 26.797 21.956 34.503 1.00 0.00 O ATOM 0 H SER A 14 28.168 22.781 32.301 1.00 0.00 H new ATOM 0 HA SER A 14 29.428 21.947 34.668 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.241 20.640 32.983 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.685 20.101 34.590 1.00 0.00 H new ATOM 0 HG SER A 14 25.899 21.581 34.624 1.00 0.00 H new ATOM 224 N LEU A 15 30.121 20.068 32.024 1.00 0.00 N ATOM 225 CA LEU A 15 31.088 19.078 31.515 1.00 0.00 C ATOM 226 C LEU A 15 32.544 19.588 31.553 1.00 0.00 C ATOM 227 O LEU A 15 33.484 18.794 31.662 1.00 0.00 O ATOM 228 CB LEU A 15 30.762 18.698 30.054 1.00 0.00 C ATOM 229 CG LEU A 15 29.298 18.457 29.661 1.00 0.00 C ATOM 230 CD1 LEU A 15 29.211 17.995 28.210 1.00 0.00 C ATOM 231 CD2 LEU A 15 28.623 17.405 30.541 1.00 0.00 C ATOM 0 H LEU A 15 29.553 20.497 31.293 1.00 0.00 H new ATOM 0 HA LEU A 15 31.000 18.214 32.174 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.150 19.490 29.413 1.00 0.00 H new ATOM 0 HB3 LEU A 15 31.321 17.793 29.816 1.00 0.00 H new ATOM 0 HG LEU A 15 28.780 19.406 29.797 1.00 0.00 H new ATOM 0 HD11 LEU A 15 28.167 17.827 27.943 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.634 18.760 27.559 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.770 17.067 28.090 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.589 17.272 30.221 1.00 0.00 H new ATOM 0 HD22 LEU A 15 29.156 16.458 30.450 1.00 0.00 H new ATOM 0 HD23 LEU A 15 28.642 17.733 31.580 1.00 0.00 H new ATOM 243 N GLY A 16 32.731 20.907 31.451 1.00 0.00 N ATOM 244 CA GLY A 16 34.033 21.557 31.287 1.00 0.00 C ATOM 245 C GLY A 16 34.441 21.743 29.823 1.00 0.00 C ATOM 246 O GLY A 16 35.617 21.583 29.504 1.00 0.00 O ATOM 0 H GLY A 16 31.957 21.571 31.481 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.008 22.531 31.776 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.793 20.964 31.796 1.00 0.00 H new ATOM 250 N LEU A 17 33.480 22.008 28.929 1.00 0.00 N ATOM 251 CA LEU A 17 33.722 22.302 27.507 1.00 0.00 C ATOM 252 C LEU A 17 32.730 23.339 26.959 1.00 0.00 C ATOM 253 O LEU A 17 31.747 23.685 27.620 1.00 0.00 O ATOM 254 CB LEU A 17 33.750 21.017 26.657 1.00 0.00 C ATOM 255 CG LEU A 17 32.654 19.974 26.948 1.00 0.00 C ATOM 256 CD1 LEU A 17 32.049 19.425 25.666 1.00 0.00 C ATOM 257 CD2 LEU A 17 33.250 18.769 27.666 1.00 0.00 C ATOM 0 H LEU A 17 32.491 22.025 29.177 1.00 0.00 H new ATOM 0 HA LEU A 17 34.713 22.751 27.435 1.00 0.00 H new ATOM 0 HB2 LEU A 17 33.680 21.301 25.607 1.00 0.00 H new ATOM 0 HB3 LEU A 17 34.720 20.539 26.794 1.00 0.00 H new ATOM 0 HG LEU A 17 31.900 20.482 27.549 1.00 0.00 H new ATOM 0 HD11 LEU A 17 31.280 18.692 25.911 1.00 0.00 H new ATOM 0 HD12 LEU A 17 31.605 20.240 25.095 1.00 0.00 H new ATOM 0 HD13 LEU A 17 32.828 18.948 25.071 1.00 0.00 H new ATOM 0 HD21 LEU A 17 32.465 18.040 27.866 1.00 0.00 H new ATOM 0 HD22 LEU A 17 34.017 18.314 27.039 1.00 0.00 H new ATOM 0 HD23 LEU A 17 33.695 19.090 28.608 1.00 0.00 H new ATOM 269 N LEU A 18 33.007 23.883 25.773 1.00 0.00 N ATOM 270 CA LEU A 18 32.164 24.886 25.115 1.00 0.00 C ATOM 271 C LEU A 18 30.889 24.280 24.521 1.00 0.00 C ATOM 272 O LEU A 18 30.803 23.079 24.263 1.00 0.00 O ATOM 273 CB LEU A 18 32.976 25.619 24.029 1.00 0.00 C ATOM 274 CG LEU A 18 33.945 26.660 24.615 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.999 27.036 23.576 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.216 27.938 25.046 1.00 0.00 C ATOM 0 H LEU A 18 33.836 23.636 25.233 1.00 0.00 H new ATOM 0 HA LEU A 18 31.846 25.600 25.875 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.540 24.889 23.448 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.291 26.113 23.340 1.00 0.00 H new ATOM 0 HG LEU A 18 34.411 26.208 25.490 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.681 27.774 24.000 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.560 26.147 23.288 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.510 27.457 22.697 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.936 28.647 25.454 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.719 28.382 24.184 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.475 27.695 25.807 1.00 0.00 H new ATOM 288 N GLY A 19 29.907 25.149 24.282 1.00 0.00 N ATOM 289 CA GLY A 19 28.692 24.852 23.519 1.00 0.00 C ATOM 290 C GLY A 19 28.656 25.659 22.220 1.00 0.00 C ATOM 291 O GLY A 19 28.975 26.850 22.245 1.00 0.00 O ATOM 0 H GLY A 19 29.935 26.109 24.624 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.651 23.787 23.292 1.00 0.00 H new ATOM 0 HA3 GLY A 19 27.813 25.084 24.121 1.00 0.00 H new ATOM 295 N LYS A 20 28.303 25.022 21.097 1.00 0.00 N ATOM 296 CA LYS A 20 28.272 25.621 19.746 1.00 0.00 C ATOM 297 C LYS A 20 27.022 25.185 18.967 1.00 0.00 C ATOM 298 O LYS A 20 26.562 24.046 19.082 1.00 0.00 O ATOM 299 CB LYS A 20 29.567 25.288 18.971 1.00 0.00 C ATOM 300 CG LYS A 20 30.870 25.859 19.572 1.00 0.00 C ATOM 301 CD LYS A 20 30.987 27.392 19.499 1.00 0.00 C ATOM 302 CE LYS A 20 32.255 27.873 20.221 1.00 0.00 C ATOM 303 NZ LYS A 20 32.268 29.349 20.363 1.00 0.00 N1+ ATOM 0 H LYS A 20 28.021 24.042 21.098 1.00 0.00 H new ATOM 0 HA LYS A 20 28.218 26.704 19.859 1.00 0.00 H new ATOM 0 HB2 LYS A 20 29.662 24.204 18.907 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.465 25.660 17.952 1.00 0.00 H new ATOM 0 HG2 LYS A 20 30.940 25.551 20.615 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.720 25.417 19.052 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.012 27.711 18.457 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.108 27.851 19.952 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.312 27.410 21.206 1.00 0.00 H new ATOM 0 HE3 LYS A 20 33.136 27.551 19.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.136 29.643 20.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.237 29.789 19.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.439 29.652 20.914 1.00 0.00 H new ATOM 317 N CYS A 21 26.455 26.106 18.189 1.00 0.00 N ATOM 318 CA CYS A 21 25.228 25.906 17.413 1.00 0.00 C ATOM 319 C CYS A 21 25.522 25.395 15.992 1.00 0.00 C ATOM 320 O CYS A 21 26.411 25.907 15.304 1.00 0.00 O ATOM 321 CB CYS A 21 24.393 27.196 17.435 1.00 0.00 C ATOM 322 SG CYS A 21 22.888 27.184 16.424 1.00 0.00 S ATOM 0 H CYS A 21 26.847 27.041 18.077 1.00 0.00 H new ATOM 0 HA CYS A 21 24.635 25.119 17.878 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.112 27.406 18.467 1.00 0.00 H new ATOM 0 HB3 CYS A 21 25.024 28.020 17.102 1.00 0.00 H new ATOM 327 N ILE A 22 24.775 24.378 15.553 1.00 0.00 N ATOM 328 CA ILE A 22 24.904 23.743 14.242 1.00 0.00 C ATOM 329 C ILE A 22 23.552 23.179 13.758 1.00 0.00 C ATOM 330 O ILE A 22 23.070 22.142 14.226 1.00 0.00 O ATOM 331 CB ILE A 22 26.054 22.717 14.322 1.00 0.00 C ATOM 332 CG1 ILE A 22 26.385 22.159 12.930 1.00 0.00 C ATOM 333 CG2 ILE A 22 25.849 21.582 15.345 1.00 0.00 C ATOM 334 CD1 ILE A 22 27.783 21.537 12.933 1.00 0.00 C ATOM 0 H ILE A 22 24.038 23.961 16.122 1.00 0.00 H new ATOM 0 HA ILE A 22 25.170 24.467 13.472 1.00 0.00 H new ATOM 0 HB ILE A 22 26.908 23.277 14.702 1.00 0.00 H new ATOM 0 HG12 ILE A 22 25.646 21.411 12.644 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.335 22.956 12.188 1.00 0.00 H new ATOM 0 HG21 ILE A 22 26.710 20.914 15.325 1.00 0.00 H new ATOM 0 HG22 ILE A 22 25.742 22.007 16.343 1.00 0.00 H new ATOM 0 HG23 ILE A 22 24.950 21.021 15.091 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.009 21.144 11.942 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.519 22.296 13.198 1.00 0.00 H new ATOM 0 HD13 ILE A 22 27.819 20.727 13.661 1.00 0.00 H new ATOM 346 N GLY A 23 22.920 23.893 12.819 1.00 0.00 N ATOM 347 CA GLY A 23 21.613 23.555 12.241 1.00 0.00 C ATOM 348 C GLY A 23 20.419 23.887 13.140 1.00 0.00 C ATOM 349 O GLY A 23 19.569 23.031 13.373 1.00 0.00 O ATOM 0 H GLY A 23 23.316 24.748 12.428 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.499 24.086 11.296 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.595 22.489 12.012 1.00 0.00 H new ATOM 353 N GLU A 24 20.342 25.126 13.635 1.00 0.00 N ATOM 354 CA GLU A 24 19.260 25.650 14.497 1.00 0.00 C ATOM 355 C GLU A 24 19.137 24.984 15.886 1.00 0.00 C ATOM 356 O GLU A 24 18.140 25.178 16.586 1.00 0.00 O ATOM 357 CB GLU A 24 17.899 25.686 13.766 1.00 0.00 C ATOM 358 CG GLU A 24 17.923 26.196 12.318 1.00 0.00 C ATOM 359 CD GLU A 24 18.683 27.515 12.148 1.00 0.00 C ATOM 360 OE1 GLU A 24 18.229 28.557 12.683 1.00 0.00 O ATOM 361 OE2 GLU A 24 19.736 27.508 11.465 1.00 0.00 O1- ATOM 0 H GLU A 24 21.058 25.826 13.442 1.00 0.00 H new ATOM 0 HA GLU A 24 19.568 26.674 14.708 1.00 0.00 H new ATOM 0 HB2 GLU A 24 17.482 24.679 13.768 1.00 0.00 H new ATOM 0 HB3 GLU A 24 17.218 26.314 14.340 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.380 25.438 11.682 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.898 26.329 11.971 1.00 0.00 H new ATOM 368 N GLU A 25 20.146 24.229 16.326 1.00 0.00 N ATOM 369 CA GLU A 25 20.257 23.671 17.681 1.00 0.00 C ATOM 370 C GLU A 25 21.732 23.570 18.107 1.00 0.00 C ATOM 371 O GLU A 25 22.629 23.497 17.266 1.00 0.00 O ATOM 372 CB GLU A 25 19.518 22.317 17.762 1.00 0.00 C ATOM 373 CG GLU A 25 19.468 21.618 19.137 1.00 0.00 C ATOM 374 CD GLU A 25 18.848 22.481 20.248 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.736 22.177 20.750 1.00 0.00 O ATOM 376 OE2 GLU A 25 19.453 23.507 20.630 1.00 0.00 O1- ATOM 0 H GLU A 25 20.936 23.979 15.731 1.00 0.00 H new ATOM 0 HA GLU A 25 19.773 24.343 18.389 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.493 22.472 17.425 1.00 0.00 H new ATOM 0 HB3 GLU A 25 19.987 21.634 17.054 1.00 0.00 H new ATOM 0 HG2 GLU A 25 18.896 20.695 19.045 1.00 0.00 H new ATOM 0 HG3 GLU A 25 20.480 21.338 19.429 1.00 0.00 H new ATOM 383 N CYS A 26 21.989 23.595 19.413 1.00 0.00 N ATOM 384 CA CYS A 26 23.326 23.648 19.998 1.00 0.00 C ATOM 385 C CYS A 26 23.694 22.399 20.814 1.00 0.00 C ATOM 386 O CYS A 26 22.877 21.873 21.585 1.00 0.00 O ATOM 387 CB CYS A 26 23.435 24.953 20.790 1.00 0.00 C ATOM 388 SG CYS A 26 25.003 25.235 21.643 1.00 0.00 S ATOM 0 H CYS A 26 21.249 23.578 20.115 1.00 0.00 H new ATOM 0 HA CYS A 26 24.070 23.644 19.201 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.261 25.785 20.107 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.634 24.974 21.529 1.00 0.00 H new ATOM 393 N LYS A 27 24.952 21.969 20.650 1.00 0.00 N ATOM 394 CA LYS A 27 25.598 20.813 21.297 1.00 0.00 C ATOM 395 C LYS A 27 26.919 21.220 21.962 1.00 0.00 C ATOM 396 O LYS A 27 27.436 22.307 21.693 1.00 0.00 O ATOM 397 CB LYS A 27 25.801 19.694 20.255 1.00 0.00 C ATOM 398 CG LYS A 27 26.996 19.971 19.321 1.00 0.00 C ATOM 399 CD LYS A 27 27.000 19.100 18.058 1.00 0.00 C ATOM 400 CE LYS A 27 27.166 17.614 18.390 1.00 0.00 C ATOM 401 NZ LYS A 27 27.198 16.784 17.165 1.00 0.00 N1+ ATOM 0 H LYS A 27 25.592 22.451 20.019 1.00 0.00 H new ATOM 0 HA LYS A 27 24.952 20.436 22.090 1.00 0.00 H new ATOM 0 HB2 LYS A 27 25.958 18.746 20.770 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.895 19.587 19.659 1.00 0.00 H new ATOM 0 HG2 LYS A 27 26.983 21.021 19.029 1.00 0.00 H new ATOM 0 HG3 LYS A 27 27.923 19.805 19.870 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.068 19.248 17.512 1.00 0.00 H new ATOM 0 HD3 LYS A 27 27.809 19.418 17.400 1.00 0.00 H new ATOM 0 HE2 LYS A 27 28.087 17.467 18.954 1.00 0.00 H new ATOM 0 HE3 LYS A 27 26.345 17.289 19.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 27.311 15.784 17.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 26.309 16.906 16.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 27.996 17.078 16.567 1.00 0.00 H new ATOM 415 N CYS A 28 27.492 20.344 22.783 1.00 0.00 N ATOM 416 CA CYS A 28 28.780 20.591 23.429 1.00 0.00 C ATOM 417 C CYS A 28 29.968 20.020 22.631 1.00 0.00 C ATOM 418 O CYS A 28 29.882 18.941 22.034 1.00 0.00 O ATOM 419 CB CYS A 28 28.732 20.076 24.867 1.00 0.00 C ATOM 420 SG CYS A 28 27.277 20.575 25.819 1.00 0.00 S ATOM 0 H CYS A 28 27.077 19.443 23.020 1.00 0.00 H new ATOM 0 HA CYS A 28 28.954 21.667 23.452 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.777 18.987 24.847 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.624 20.422 25.389 1.00 0.00 H new ATOM 425 N VAL A 29 31.097 20.736 22.637 1.00 0.00 N ATOM 426 CA VAL A 29 32.322 20.359 21.918 1.00 0.00 C ATOM 427 C VAL A 29 33.591 20.673 22.715 1.00 0.00 C ATOM 428 O VAL A 29 33.814 21.801 23.158 1.00 0.00 O ATOM 429 CB VAL A 29 32.393 21.009 20.521 1.00 0.00 C ATOM 430 CG1 VAL A 29 31.428 20.347 19.529 1.00 0.00 C ATOM 431 CG2 VAL A 29 32.134 22.523 20.507 1.00 0.00 C ATOM 0 H VAL A 29 31.188 21.612 23.152 1.00 0.00 H new ATOM 0 HA VAL A 29 32.271 19.278 21.791 1.00 0.00 H new ATOM 0 HB VAL A 29 33.426 20.846 20.215 1.00 0.00 H new ATOM 0 HG11 VAL A 29 31.511 20.836 18.559 1.00 0.00 H new ATOM 0 HG12 VAL A 29 31.680 19.291 19.426 1.00 0.00 H new ATOM 0 HG13 VAL A 29 30.406 20.442 19.897 1.00 0.00 H new ATOM 0 HG21 VAL A 29 32.204 22.895 19.485 1.00 0.00 H new ATOM 0 HG22 VAL A 29 31.137 22.725 20.899 1.00 0.00 H new ATOM 0 HG23 VAL A 29 32.877 23.025 21.127 1.00 0.00 H new ATOM 441 N TYR A 30 34.446 19.657 22.865 1.00 0.00 N ATOM 442 CA TYR A 30 35.814 19.742 23.402 1.00 0.00 C ATOM 443 C TYR A 30 36.712 20.669 22.569 1.00 0.00 C ATOM 444 O TYR A 30 36.620 20.652 21.320 1.00 0.00 O ATOM 445 CB TYR A 30 36.411 18.330 23.477 1.00 0.00 C ATOM 446 CG TYR A 30 35.794 17.423 24.527 1.00 0.00 C ATOM 447 CD1 TYR A 30 36.368 17.358 25.811 1.00 0.00 C ATOM 448 CD2 TYR A 30 34.669 16.629 24.227 1.00 0.00 C ATOM 449 CE1 TYR A 30 35.829 16.501 26.790 1.00 0.00 C ATOM 450 CE2 TYR A 30 34.136 15.759 25.197 1.00 0.00 C ATOM 451 CZ TYR A 30 34.713 15.690 26.482 1.00 0.00 C ATOM 452 OH TYR A 30 34.196 14.836 27.404 1.00 0.00 O ATOM 453 OXT TYR A 30 37.507 21.425 23.177 1.00 0.00 O1- ATOM 0 H TYR A 30 34.193 18.704 22.603 1.00 0.00 H new ATOM 0 HA TYR A 30 35.763 20.177 24.400 1.00 0.00 H new ATOM 0 HB2 TYR A 30 36.304 17.855 22.502 1.00 0.00 H new ATOM 0 HB3 TYR A 30 37.479 18.414 23.675 1.00 0.00 H new ATOM 0 HD1 TYR A 30 37.227 17.969 26.047 1.00 0.00 H new ATOM 0 HD2 TYR A 30 34.214 16.688 23.249 1.00 0.00 H new ATOM 0 HE1 TYR A 30 36.268 16.463 27.776 1.00 0.00 H new ATOM 0 HE2 TYR A 30 33.283 15.142 24.956 1.00 0.00 H new ATOM 0 HH TYR A 30 33.431 14.361 27.017 1.00 0.00 H new