USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 214 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= 0.0369 K(o=0.037,f=-2.5) USER MOD Single : A 11 SER OG : rot 180:sc= 0 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+ -148:sc= 1.22 (180deg=0.273) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 21.936 20.332 22.359 1.00 0.00 N ATOM 34 CA CYS A 3 23.068 21.107 22.871 1.00 0.00 C ATOM 35 C CYS A 3 22.615 22.478 23.396 1.00 0.00 C ATOM 36 O CYS A 3 21.794 23.170 22.783 1.00 0.00 O ATOM 37 CB CYS A 3 24.183 21.210 21.820 1.00 0.00 C ATOM 38 SG CYS A 3 23.775 22.043 20.266 1.00 0.00 S ATOM 0 HA CYS A 3 23.490 20.577 23.725 1.00 0.00 H new ATOM 0 HB2 CYS A 3 25.027 21.731 22.272 1.00 0.00 H new ATOM 0 HB3 CYS A 3 24.521 20.201 21.585 1.00 0.00 H new ATOM 43 N ASN A 4 23.169 22.877 24.542 1.00 0.00 N ATOM 44 CA ASN A 4 22.871 24.112 25.268 1.00 0.00 C ATOM 45 C ASN A 4 23.566 25.353 24.668 1.00 0.00 C ATOM 46 O ASN A 4 24.225 26.115 25.375 1.00 0.00 O ATOM 47 CB ASN A 4 23.186 23.897 26.761 1.00 0.00 C ATOM 48 CG ASN A 4 24.635 23.562 27.084 1.00 0.00 C ATOM 49 OD1 ASN A 4 25.447 23.239 26.227 1.00 0.00 O ATOM 50 ND2 ASN A 4 24.979 23.564 28.347 1.00 0.00 N ATOM 0 H ASN A 4 23.877 22.315 25.015 1.00 0.00 H new ATOM 0 HA ASN A 4 21.809 24.334 25.164 1.00 0.00 H new ATOM 0 HB2 ASN A 4 22.910 24.800 27.306 1.00 0.00 H new ATOM 0 HB3 ASN A 4 22.553 23.092 27.136 1.00 0.00 H new ATOM 0 HD21 ASN A 4 25.925 23.296 28.618 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.301 23.833 29.060 1.00 0.00 H new ATOM 57 N LEU A 5 23.475 25.543 23.347 1.00 0.00 N ATOM 58 CA LEU A 5 24.257 26.549 22.620 1.00 0.00 C ATOM 59 C LEU A 5 23.982 27.985 23.098 1.00 0.00 C ATOM 60 O LEU A 5 24.932 28.732 23.340 1.00 0.00 O ATOM 61 CB LEU A 5 24.038 26.336 21.105 1.00 0.00 C ATOM 62 CG LEU A 5 24.922 27.147 20.132 1.00 0.00 C ATOM 63 CD1 LEU A 5 24.424 28.571 19.891 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.394 27.196 20.549 1.00 0.00 C ATOM 0 H LEU A 5 22.853 25.000 22.749 1.00 0.00 H new ATOM 0 HA LEU A 5 25.317 26.412 22.836 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.186 25.278 20.890 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.996 26.564 20.881 1.00 0.00 H new ATOM 0 HG LEU A 5 24.842 26.595 19.196 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.095 29.079 19.198 1.00 0.00 H new ATOM 0 HD12 LEU A 5 23.420 28.539 19.467 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.401 29.113 20.836 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.959 27.781 19.823 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.478 27.659 21.532 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.795 26.183 20.589 1.00 0.00 H new ATOM 76 N ARG A 6 22.716 28.366 23.314 1.00 0.00 N ATOM 77 CA ARG A 6 22.337 29.715 23.770 1.00 0.00 C ATOM 78 C ARG A 6 22.909 30.060 25.152 1.00 0.00 C ATOM 79 O ARG A 6 23.361 31.188 25.362 1.00 0.00 O ATOM 80 CB ARG A 6 20.804 29.843 23.722 1.00 0.00 C ATOM 81 CG ARG A 6 20.304 31.288 23.876 1.00 0.00 C ATOM 82 CD ARG A 6 18.778 31.347 23.784 1.00 0.00 C ATOM 83 NE ARG A 6 18.140 30.724 24.958 1.00 0.00 N ATOM 84 CZ ARG A 6 17.586 31.341 25.986 1.00 0.00 C ATOM 85 NH1 ARG A 6 17.561 32.636 26.115 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 17.046 30.653 26.946 1.00 0.00 N ATOM 0 H ARG A 6 21.919 27.745 23.177 1.00 0.00 H new ATOM 0 HA ARG A 6 22.779 30.448 23.095 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.443 29.441 22.775 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.371 29.231 24.513 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.631 31.691 24.835 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.744 31.915 23.100 1.00 0.00 H new ATOM 0 HD2 ARG A 6 18.458 32.386 23.703 1.00 0.00 H new ATOM 0 HD3 ARG A 6 18.448 30.840 22.877 1.00 0.00 H new ATOM 0 HE ARG A 6 18.125 29.704 24.979 1.00 0.00 H new ATOM 0 HH11 ARG A 6 17.984 33.228 25.400 1.00 0.00 H new ATOM 0 HH12 ARG A 6 17.119 33.059 26.931 1.00 0.00 H new ATOM 0 HH21 ARG A 6 17.049 29.634 26.907 1.00 0.00 H new ATOM 0 HH22 ARG A 6 16.619 31.132 27.739 1.00 0.00 H new ATOM 100 N ARG A 7 22.952 29.089 26.073 1.00 0.00 N ATOM 101 CA ARG A 7 23.658 29.186 27.369 1.00 0.00 C ATOM 102 C ARG A 7 25.182 29.147 27.219 1.00 0.00 C ATOM 103 O ARG A 7 25.883 29.933 27.847 1.00 0.00 O ATOM 104 CB ARG A 7 23.182 28.060 28.301 1.00 0.00 C ATOM 105 CG ARG A 7 21.755 28.292 28.823 1.00 0.00 C ATOM 106 CD ARG A 7 21.280 27.063 29.601 1.00 0.00 C ATOM 107 NE ARG A 7 19.979 27.303 30.244 1.00 0.00 N ATOM 108 CZ ARG A 7 19.119 26.386 30.628 1.00 0.00 C ATOM 109 NH1 ARG A 7 19.337 25.118 30.477 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 17.989 26.699 31.181 1.00 0.00 N ATOM 0 H ARG A 7 22.488 28.191 25.940 1.00 0.00 H new ATOM 0 HA ARG A 7 23.413 30.156 27.802 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.220 27.110 27.767 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.866 27.979 29.146 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.732 29.172 29.466 1.00 0.00 H new ATOM 0 HG3 ARG A 7 21.081 28.489 27.989 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.202 26.211 28.926 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.019 26.802 30.359 1.00 0.00 H new ATOM 0 HE ARG A 7 19.719 28.276 30.408 1.00 0.00 H new ATOM 0 HH11 ARG A 7 20.204 24.797 30.045 1.00 0.00 H new ATOM 0 HH12 ARG A 7 18.642 24.440 30.790 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.747 27.679 31.328 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.341 25.965 31.469 1.00 0.00 H new ATOM 124 N CYS A 8 25.715 28.280 26.364 1.00 0.00 N ATOM 125 CA CYS A 8 27.154 28.127 26.146 1.00 0.00 C ATOM 126 C CYS A 8 27.798 29.397 25.590 1.00 0.00 C ATOM 127 O CYS A 8 28.863 29.797 26.060 1.00 0.00 O ATOM 128 CB CYS A 8 27.393 26.932 25.218 1.00 0.00 C ATOM 129 SG CYS A 8 29.141 26.598 24.886 1.00 0.00 S ATOM 0 H CYS A 8 25.151 27.652 25.792 1.00 0.00 H new ATOM 0 HA CYS A 8 27.631 27.945 27.109 1.00 0.00 H new ATOM 0 HB2 CYS A 8 26.942 26.044 25.661 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.882 27.111 24.272 1.00 0.00 H new ATOM 134 N GLU A 9 27.133 30.094 24.665 1.00 0.00 N ATOM 135 CA GLU A 9 27.629 31.385 24.178 1.00 0.00 C ATOM 136 C GLU A 9 27.809 32.405 25.319 1.00 0.00 C ATOM 137 O GLU A 9 28.853 33.052 25.363 1.00 0.00 O ATOM 138 CB GLU A 9 26.715 31.962 23.083 1.00 0.00 C ATOM 139 CG GLU A 9 26.902 31.247 21.737 1.00 0.00 C ATOM 140 CD GLU A 9 26.326 32.049 20.561 1.00 0.00 C ATOM 141 OE1 GLU A 9 25.213 32.622 20.654 1.00 0.00 O ATOM 142 OE2 GLU A 9 26.979 32.131 19.500 1.00 0.00 O1- ATOM 0 H GLU A 9 26.257 29.790 24.241 1.00 0.00 H new ATOM 0 HA GLU A 9 28.611 31.197 23.744 1.00 0.00 H new ATOM 0 HB2 GLU A 9 25.675 31.876 23.397 1.00 0.00 H new ATOM 0 HB3 GLU A 9 26.924 33.025 22.960 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.964 31.071 21.567 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.420 30.270 21.778 1.00 0.00 H new ATOM 149 N LEU A 10 26.871 32.516 26.275 1.00 0.00 N ATOM 150 CA LEU A 10 26.954 33.508 27.370 1.00 0.00 C ATOM 151 C LEU A 10 27.835 33.043 28.546 1.00 0.00 C ATOM 152 O LEU A 10 28.460 33.864 29.226 1.00 0.00 O ATOM 153 CB LEU A 10 25.548 33.992 27.793 1.00 0.00 C ATOM 154 CG LEU A 10 24.649 33.045 28.618 1.00 0.00 C ATOM 155 CD1 LEU A 10 24.931 33.080 30.123 1.00 0.00 C ATOM 156 CD2 LEU A 10 23.180 33.421 28.428 1.00 0.00 C ATOM 0 H LEU A 10 26.039 31.928 26.314 1.00 0.00 H new ATOM 0 HA LEU A 10 27.476 34.381 26.977 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.674 34.910 28.367 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.004 34.256 26.886 1.00 0.00 H new ATOM 0 HG LEU A 10 24.871 32.043 28.250 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.261 32.389 30.635 1.00 0.00 H new ATOM 0 HD12 LEU A 10 25.964 32.786 30.306 1.00 0.00 H new ATOM 0 HD13 LEU A 10 24.769 34.090 30.500 1.00 0.00 H new ATOM 0 HD21 LEU A 10 22.554 32.748 29.013 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.021 34.447 28.761 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.916 33.337 27.374 1.00 0.00 H new ATOM 168 N SER A 11 27.924 31.725 28.746 1.00 0.00 N ATOM 169 CA SER A 11 28.778 31.054 29.731 1.00 0.00 C ATOM 170 C SER A 11 30.249 31.185 29.344 1.00 0.00 C ATOM 171 O SER A 11 31.055 31.705 30.119 1.00 0.00 O ATOM 172 CB SER A 11 28.355 29.581 29.837 1.00 0.00 C ATOM 173 OG SER A 11 29.329 28.772 30.472 1.00 0.00 O ATOM 0 H SER A 11 27.375 31.063 28.198 1.00 0.00 H new ATOM 0 HA SER A 11 28.658 31.527 30.706 1.00 0.00 H new ATOM 0 HB2 SER A 11 27.419 29.516 30.391 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.162 29.191 28.838 1.00 0.00 H new ATOM 0 HG SER A 11 29.009 27.847 30.514 1.00 0.00 H new ATOM 179 N CYS A 12 30.597 30.833 28.104 1.00 0.00 N ATOM 180 CA CYS A 12 31.962 30.977 27.600 1.00 0.00 C ATOM 181 C CYS A 12 32.326 32.448 27.371 1.00 0.00 C ATOM 182 O CYS A 12 33.475 32.839 27.580 1.00 0.00 O ATOM 183 CB CYS A 12 32.120 30.146 26.331 1.00 0.00 C ATOM 184 SG CYS A 12 31.995 28.370 26.654 1.00 0.00 S ATOM 0 H CYS A 12 29.943 30.442 27.425 1.00 0.00 H new ATOM 0 HA CYS A 12 32.660 30.604 28.350 1.00 0.00 H new ATOM 0 HB2 CYS A 12 31.355 30.437 25.611 1.00 0.00 H new ATOM 0 HB3 CYS A 12 33.086 30.363 25.875 1.00 0.00 H new ATOM 189 N ARG A 13 31.339 33.307 27.058 1.00 0.00 N ATOM 190 CA ARG A 13 31.571 34.762 26.946 1.00 0.00 C ATOM 191 C ARG A 13 31.914 35.402 28.288 1.00 0.00 C ATOM 192 O ARG A 13 32.523 36.466 28.295 1.00 0.00 O ATOM 193 CB ARG A 13 30.404 35.454 26.230 1.00 0.00 C ATOM 194 CG ARG A 13 30.575 36.976 26.099 1.00 0.00 C ATOM 195 CD ARG A 13 29.679 37.616 25.030 1.00 0.00 C ATOM 196 NE ARG A 13 28.277 37.166 25.059 1.00 0.00 N ATOM 197 CZ ARG A 13 27.387 37.323 26.015 1.00 0.00 C ATOM 198 NH1 ARG A 13 27.626 37.946 27.131 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 26.194 36.841 25.891 1.00 0.00 N ATOM 0 H ARG A 13 30.376 33.022 26.878 1.00 0.00 H new ATOM 0 HA ARG A 13 32.454 34.907 26.324 1.00 0.00 H new ATOM 0 HB2 ARG A 13 30.293 35.023 25.235 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.482 35.246 26.773 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.361 37.439 27.062 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.617 37.195 25.864 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.703 38.699 25.155 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.097 37.399 24.047 1.00 0.00 H new ATOM 0 HE ARG A 13 27.954 36.668 24.230 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.548 38.347 27.304 1.00 0.00 H new ATOM 0 HH12 ARG A 13 26.892 38.034 27.833 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.935 36.333 25.045 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.512 36.969 26.639 1.00 0.00 H new ATOM 213 N SER A 14 31.649 34.756 29.428 1.00 0.00 N ATOM 214 CA SER A 14 32.171 35.222 30.726 1.00 0.00 C ATOM 215 C SER A 14 33.715 35.193 30.790 1.00 0.00 C ATOM 216 O SER A 14 34.328 35.941 31.558 1.00 0.00 O ATOM 217 CB SER A 14 31.527 34.420 31.865 1.00 0.00 C ATOM 218 OG SER A 14 32.000 34.864 33.123 1.00 0.00 O ATOM 0 H SER A 14 31.079 33.912 29.483 1.00 0.00 H new ATOM 0 HA SER A 14 31.896 36.270 30.844 1.00 0.00 H new ATOM 0 HB2 SER A 14 30.443 34.525 31.822 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.750 33.360 31.741 1.00 0.00 H new ATOM 0 HG SER A 14 31.576 34.341 33.835 1.00 0.00 H new ATOM 224 N LEU A 15 34.354 34.342 29.969 1.00 0.00 N ATOM 225 CA LEU A 15 35.800 34.302 29.692 1.00 0.00 C ATOM 226 C LEU A 15 36.176 35.007 28.368 1.00 0.00 C ATOM 227 O LEU A 15 37.329 34.975 27.945 1.00 0.00 O ATOM 228 CB LEU A 15 36.259 32.829 29.678 1.00 0.00 C ATOM 229 CG LEU A 15 35.886 31.977 30.906 1.00 0.00 C ATOM 230 CD1 LEU A 15 36.285 30.522 30.672 1.00 0.00 C ATOM 231 CD2 LEU A 15 36.587 32.467 32.167 1.00 0.00 C ATOM 0 H LEU A 15 33.847 33.624 29.452 1.00 0.00 H new ATOM 0 HA LEU A 15 36.314 34.851 30.481 1.00 0.00 H new ATOM 0 HB2 LEU A 15 35.841 32.351 28.792 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.343 32.811 29.568 1.00 0.00 H new ATOM 0 HG LEU A 15 34.808 32.065 31.043 1.00 0.00 H new ATOM 0 HD11 LEU A 15 36.018 29.927 31.545 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.762 30.138 29.797 1.00 0.00 H new ATOM 0 HD13 LEU A 15 37.361 30.462 30.507 1.00 0.00 H new ATOM 0 HD21 LEU A 15 36.298 31.840 33.011 1.00 0.00 H new ATOM 0 HD22 LEU A 15 37.667 32.413 32.028 1.00 0.00 H new ATOM 0 HD23 LEU A 15 36.298 33.499 32.366 1.00 0.00 H new ATOM 243 N GLY A 16 35.198 35.572 27.655 1.00 0.00 N ATOM 244 CA GLY A 16 35.294 36.095 26.284 1.00 0.00 C ATOM 245 C GLY A 16 35.172 35.043 25.172 1.00 0.00 C ATOM 246 O GLY A 16 34.681 35.366 24.090 1.00 0.00 O ATOM 0 H GLY A 16 34.260 35.685 28.040 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.513 36.842 26.142 1.00 0.00 H new ATOM 0 HA3 GLY A 16 36.250 36.607 26.174 1.00 0.00 H new ATOM 250 N LEU A 17 35.524 33.779 25.436 1.00 0.00 N ATOM 251 CA LEU A 17 35.582 32.683 24.460 1.00 0.00 C ATOM 252 C LEU A 17 34.255 32.453 23.701 1.00 0.00 C ATOM 253 O LEU A 17 33.168 32.492 24.283 1.00 0.00 O ATOM 254 CB LEU A 17 36.028 31.396 25.187 1.00 0.00 C ATOM 255 CG LEU A 17 37.543 31.274 25.437 1.00 0.00 C ATOM 256 CD1 LEU A 17 38.173 32.365 26.297 1.00 0.00 C ATOM 257 CD2 LEU A 17 37.841 29.934 26.111 1.00 0.00 C ATOM 0 H LEU A 17 35.787 33.479 26.375 1.00 0.00 H new ATOM 0 HA LEU A 17 36.305 32.963 23.694 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.513 31.343 26.146 1.00 0.00 H new ATOM 0 HB3 LEU A 17 35.702 30.536 24.602 1.00 0.00 H new ATOM 0 HG LEU A 17 37.985 31.370 24.445 1.00 0.00 H new ATOM 0 HD11 LEU A 17 39.241 32.173 26.403 1.00 0.00 H new ATOM 0 HD12 LEU A 17 38.024 33.335 25.822 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.705 32.368 27.281 1.00 0.00 H new ATOM 0 HD21 LEU A 17 38.913 29.846 26.288 1.00 0.00 H new ATOM 0 HD22 LEU A 17 37.310 29.879 27.061 1.00 0.00 H new ATOM 0 HD23 LEU A 17 37.513 29.120 25.464 1.00 0.00 H new ATOM 269 N LEU A 18 34.363 32.183 22.396 1.00 0.00 N ATOM 270 CA LEU A 18 33.240 31.985 21.487 1.00 0.00 C ATOM 271 C LEU A 18 32.643 30.574 21.639 1.00 0.00 C ATOM 272 O LEU A 18 33.358 29.584 21.465 1.00 0.00 O ATOM 273 CB LEU A 18 33.728 32.241 20.047 1.00 0.00 C ATOM 274 CG LEU A 18 32.604 32.294 18.993 1.00 0.00 C ATOM 275 CD1 LEU A 18 31.747 33.548 19.165 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.195 32.310 17.585 1.00 0.00 C ATOM 0 H LEU A 18 35.267 32.094 21.932 1.00 0.00 H new ATOM 0 HA LEU A 18 32.442 32.687 21.729 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.275 33.183 20.024 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.432 31.456 19.770 1.00 0.00 H new ATOM 0 HG LEU A 18 31.986 31.407 19.133 1.00 0.00 H new ATOM 0 HD11 LEU A 18 30.962 33.559 18.408 1.00 0.00 H new ATOM 0 HD12 LEU A 18 31.295 33.546 20.157 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.372 34.434 19.053 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.389 32.347 16.852 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.833 33.186 17.468 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.786 31.408 17.428 1.00 0.00 H new ATOM 288 N GLY A 19 31.340 30.468 21.927 1.00 0.00 N ATOM 289 CA GLY A 19 30.644 29.181 22.073 1.00 0.00 C ATOM 290 C GLY A 19 30.216 28.557 20.735 1.00 0.00 C ATOM 291 O GLY A 19 29.626 29.232 19.886 1.00 0.00 O ATOM 0 H GLY A 19 30.734 31.277 22.066 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.296 28.483 22.598 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.761 29.324 22.697 1.00 0.00 H new ATOM 295 N LYS A 20 30.465 27.247 20.565 1.00 0.00 N ATOM 296 CA LYS A 20 30.069 26.437 19.389 1.00 0.00 C ATOM 297 C LYS A 20 29.642 25.016 19.780 1.00 0.00 C ATOM 298 O LYS A 20 30.337 24.314 20.514 1.00 0.00 O ATOM 299 CB LYS A 20 31.202 26.372 18.338 1.00 0.00 C ATOM 300 CG LYS A 20 31.583 27.702 17.653 1.00 0.00 C ATOM 301 CD LYS A 20 30.474 28.255 16.745 1.00 0.00 C ATOM 302 CE LYS A 20 30.862 29.624 16.167 1.00 0.00 C ATOM 303 NZ LYS A 20 29.688 30.293 15.563 1.00 0.00 N1+ ATOM 0 H LYS A 20 30.965 26.699 21.265 1.00 0.00 H new ATOM 0 HA LYS A 20 29.208 26.940 18.949 1.00 0.00 H new ATOM 0 HB2 LYS A 20 32.093 25.970 18.821 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.910 25.661 17.565 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.820 28.442 18.417 1.00 0.00 H new ATOM 0 HG3 LYS A 20 32.487 27.553 17.062 1.00 0.00 H new ATOM 0 HD2 LYS A 20 30.283 27.555 15.932 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.547 28.346 17.312 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.278 30.252 16.955 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.641 29.498 15.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 29.974 31.216 15.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 29.308 29.702 14.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 28.956 30.432 16.289 1.00 0.00 H new ATOM 317 N CYS A 21 28.497 24.587 19.253 1.00 0.00 N ATOM 318 CA CYS A 21 27.943 23.238 19.407 1.00 0.00 C ATOM 319 C CYS A 21 28.465 22.271 18.324 1.00 0.00 C ATOM 320 O CYS A 21 28.577 22.634 17.147 1.00 0.00 O ATOM 321 CB CYS A 21 26.407 23.342 19.434 1.00 0.00 C ATOM 322 SG CYS A 21 25.485 21.802 19.187 1.00 0.00 S ATOM 0 H CYS A 21 27.904 25.191 18.684 1.00 0.00 H new ATOM 0 HA CYS A 21 28.279 22.807 20.350 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.111 23.766 20.394 1.00 0.00 H new ATOM 0 HB3 CYS A 21 26.100 24.050 18.664 1.00 0.00 H new ATOM 327 N ILE A 22 28.765 21.034 18.732 1.00 0.00 N ATOM 328 CA ILE A 22 29.290 19.932 17.902 1.00 0.00 C ATOM 329 C ILE A 22 28.540 18.607 18.177 1.00 0.00 C ATOM 330 O ILE A 22 28.254 17.847 17.245 1.00 0.00 O ATOM 331 CB ILE A 22 30.819 19.773 18.144 1.00 0.00 C ATOM 332 CG1 ILE A 22 31.596 21.056 17.749 1.00 0.00 C ATOM 333 CG2 ILE A 22 31.386 18.558 17.384 1.00 0.00 C ATOM 334 CD1 ILE A 22 33.101 21.022 18.043 1.00 0.00 C ATOM 0 H ILE A 22 28.643 20.753 19.705 1.00 0.00 H new ATOM 0 HA ILE A 22 29.124 20.180 16.854 1.00 0.00 H new ATOM 0 HB ILE A 22 30.954 19.606 19.213 1.00 0.00 H new ATOM 0 HG12 ILE A 22 31.454 21.234 16.683 1.00 0.00 H new ATOM 0 HG13 ILE A 22 31.158 21.904 18.275 1.00 0.00 H new ATOM 0 HG21 ILE A 22 32.456 18.476 17.575 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.886 17.651 17.724 1.00 0.00 H new ATOM 0 HG23 ILE A 22 31.217 18.686 16.315 1.00 0.00 H new ATOM 0 HD11 ILE A 22 33.554 21.963 17.731 1.00 0.00 H new ATOM 0 HD12 ILE A 22 33.260 20.879 19.112 1.00 0.00 H new ATOM 0 HD13 ILE A 22 33.560 20.199 17.495 1.00 0.00 H new ATOM 346 N GLY A 23 28.200 18.331 19.439 1.00 0.00 N ATOM 347 CA GLY A 23 27.670 17.046 19.902 1.00 0.00 C ATOM 348 C GLY A 23 27.151 17.106 21.340 1.00 0.00 C ATOM 349 O GLY A 23 26.313 17.952 21.652 1.00 0.00 O ATOM 0 H GLY A 23 28.289 19.016 20.189 1.00 0.00 H new ATOM 0 HA2 GLY A 23 26.862 16.731 19.241 1.00 0.00 H new ATOM 0 HA3 GLY A 23 28.451 16.289 19.833 1.00 0.00 H new ATOM 353 N GLU A 24 27.615 16.214 22.219 1.00 0.00 N ATOM 354 CA GLU A 24 27.128 16.152 23.610 1.00 0.00 C ATOM 355 C GLU A 24 27.826 17.131 24.585 1.00 0.00 C ATOM 356 O GLU A 24 27.316 17.349 25.688 1.00 0.00 O ATOM 357 CB GLU A 24 27.085 14.709 24.125 1.00 0.00 C ATOM 358 CG GLU A 24 28.428 13.992 24.202 1.00 0.00 C ATOM 359 CD GLU A 24 28.821 13.350 22.867 1.00 0.00 C ATOM 360 OE1 GLU A 24 28.348 12.239 22.549 1.00 0.00 O ATOM 361 OE2 GLU A 24 29.612 13.962 22.111 1.00 0.00 O1- ATOM 0 H GLU A 24 28.329 15.521 21.996 1.00 0.00 H new ATOM 0 HA GLU A 24 26.101 16.516 23.579 1.00 0.00 H new ATOM 0 HB2 GLU A 24 26.638 14.711 25.119 1.00 0.00 H new ATOM 0 HB3 GLU A 24 26.423 14.132 23.479 1.00 0.00 H new ATOM 0 HG2 GLU A 24 29.199 14.701 24.503 1.00 0.00 H new ATOM 0 HG3 GLU A 24 28.383 13.223 24.973 1.00 0.00 H new ATOM 368 N GLU A 25 28.934 17.761 24.180 1.00 0.00 N ATOM 369 CA GLU A 25 29.689 18.774 24.942 1.00 0.00 C ATOM 370 C GLU A 25 30.005 20.001 24.064 1.00 0.00 C ATOM 371 O GLU A 25 30.503 19.846 22.944 1.00 0.00 O ATOM 372 CB GLU A 25 30.981 18.132 25.482 1.00 0.00 C ATOM 373 CG GLU A 25 31.842 19.094 26.304 1.00 0.00 C ATOM 374 CD GLU A 25 33.190 18.483 26.711 1.00 0.00 C ATOM 375 OE1 GLU A 25 33.987 18.046 25.846 1.00 0.00 O ATOM 376 OE2 GLU A 25 33.518 18.508 27.918 1.00 0.00 O1- ATOM 0 H GLU A 25 29.353 17.573 23.269 1.00 0.00 H new ATOM 0 HA GLU A 25 29.084 19.124 25.779 1.00 0.00 H new ATOM 0 HB2 GLU A 25 30.720 17.272 26.099 1.00 0.00 H new ATOM 0 HB3 GLU A 25 31.568 17.756 24.644 1.00 0.00 H new ATOM 0 HG2 GLU A 25 32.019 20.001 25.726 1.00 0.00 H new ATOM 0 HG3 GLU A 25 31.296 19.388 27.200 1.00 0.00 H new ATOM 383 N CYS A 26 29.734 21.218 24.543 1.00 0.00 N ATOM 384 CA CYS A 26 30.015 22.469 23.823 1.00 0.00 C ATOM 385 C CYS A 26 31.516 22.836 23.852 1.00 0.00 C ATOM 386 O CYS A 26 32.173 22.691 24.887 1.00 0.00 O ATOM 387 CB CYS A 26 29.148 23.589 24.414 1.00 0.00 C ATOM 388 SG CYS A 26 29.162 25.139 23.469 1.00 0.00 S ATOM 0 H CYS A 26 29.306 21.367 25.457 1.00 0.00 H new ATOM 0 HA CYS A 26 29.762 22.332 22.772 1.00 0.00 H new ATOM 0 HB2 CYS A 26 28.120 23.234 24.488 1.00 0.00 H new ATOM 0 HB3 CYS A 26 29.487 23.795 25.429 1.00 0.00 H new ATOM 393 N LYS A 27 32.079 23.299 22.725 1.00 0.00 N ATOM 394 CA LYS A 27 33.491 23.731 22.612 1.00 0.00 C ATOM 395 C LYS A 27 33.609 25.257 22.618 1.00 0.00 C ATOM 396 O LYS A 27 32.808 25.944 21.976 1.00 0.00 O ATOM 397 CB LYS A 27 34.156 23.147 21.348 1.00 0.00 C ATOM 398 CG LYS A 27 34.876 21.802 21.544 1.00 0.00 C ATOM 399 CD LYS A 27 33.970 20.624 21.940 1.00 0.00 C ATOM 400 CE LYS A 27 33.889 20.355 23.448 1.00 0.00 C ATOM 401 NZ LYS A 27 35.138 19.781 23.997 1.00 0.00 N1+ ATOM 0 H LYS A 27 31.562 23.387 21.850 1.00 0.00 H new ATOM 0 HA LYS A 27 34.017 23.345 23.485 1.00 0.00 H new ATOM 0 HB2 LYS A 27 33.392 23.023 20.580 1.00 0.00 H new ATOM 0 HB3 LYS A 27 34.875 23.873 20.968 1.00 0.00 H new ATOM 0 HG2 LYS A 27 35.393 21.547 20.619 1.00 0.00 H new ATOM 0 HG3 LYS A 27 35.640 21.926 22.312 1.00 0.00 H new ATOM 0 HD2 LYS A 27 32.965 20.815 21.564 1.00 0.00 H new ATOM 0 HD3 LYS A 27 34.330 19.723 21.443 1.00 0.00 H new ATOM 0 HE2 LYS A 27 33.664 21.287 23.967 1.00 0.00 H new ATOM 0 HE3 LYS A 27 33.063 19.672 23.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 34.910 19.145 24.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 35.630 19.246 23.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 35.753 20.548 24.336 1.00 0.00 H new ATOM 415 N CYS A 28 34.640 25.778 23.286 1.00 0.00 N ATOM 416 CA CYS A 28 34.865 27.217 23.459 1.00 0.00 C ATOM 417 C CYS A 28 36.341 27.611 23.301 1.00 0.00 C ATOM 418 O CYS A 28 37.214 27.033 23.949 1.00 0.00 O ATOM 419 CB CYS A 28 34.293 27.658 24.812 1.00 0.00 C ATOM 420 SG CYS A 28 32.491 27.539 24.878 1.00 0.00 S ATOM 0 H CYS A 28 35.355 25.203 23.730 1.00 0.00 H new ATOM 0 HA CYS A 28 34.341 27.744 22.662 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.723 27.042 25.602 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.593 28.687 25.011 1.00 0.00 H new ATOM 425 N VAL A 29 36.611 28.619 22.462 1.00 0.00 N ATOM 426 CA VAL A 29 37.962 29.116 22.111 1.00 0.00 C ATOM 427 C VAL A 29 37.928 30.627 21.787 1.00 0.00 C ATOM 428 O VAL A 29 36.861 31.142 21.439 1.00 0.00 O ATOM 429 CB VAL A 29 38.579 28.327 20.929 1.00 0.00 C ATOM 430 CG1 VAL A 29 38.853 26.855 21.255 1.00 0.00 C ATOM 431 CG2 VAL A 29 37.730 28.399 19.659 1.00 0.00 C ATOM 0 H VAL A 29 35.871 29.136 21.987 1.00 0.00 H new ATOM 0 HA VAL A 29 38.597 28.959 22.983 1.00 0.00 H new ATOM 0 HB VAL A 29 39.532 28.825 20.750 1.00 0.00 H new ATOM 0 HG11 VAL A 29 39.284 26.363 20.383 1.00 0.00 H new ATOM 0 HG12 VAL A 29 39.551 26.791 22.090 1.00 0.00 H new ATOM 0 HG13 VAL A 29 37.919 26.362 21.524 1.00 0.00 H new ATOM 0 HG21 VAL A 29 38.213 27.828 18.866 1.00 0.00 H new ATOM 0 HG22 VAL A 29 36.743 27.982 19.857 1.00 0.00 H new ATOM 0 HG23 VAL A 29 37.629 29.439 19.347 1.00 0.00 H new ATOM 441 N PRO A 30 39.036 31.382 21.937 1.00 0.00 N ATOM 442 CA PRO A 30 39.024 32.843 21.797 1.00 0.00 C ATOM 443 C PRO A 30 39.041 33.334 20.336 1.00 0.00 C ATOM 444 O PRO A 30 39.894 32.924 19.545 1.00 0.00 O ATOM 445 CB PRO A 30 40.256 33.324 22.570 1.00 0.00 C ATOM 446 CG PRO A 30 41.236 32.159 22.452 1.00 0.00 C ATOM 447 CD PRO A 30 40.321 30.936 22.468 1.00 0.00 C ATOM 0 HA PRO A 30 38.094 33.253 22.190 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.667 34.238 22.140 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.016 33.541 23.611 1.00 0.00 H new ATOM 0 HG2 PRO A 30 41.820 32.214 21.533 1.00 0.00 H new ATOM 0 HG3 PRO A 30 41.945 32.143 23.280 1.00 0.00 H new ATOM 0 HD2 PRO A 30 40.735 30.132 21.860 1.00 0.00 H new ATOM 0 HD3 PRO A 30 40.210 30.546 23.480 1.00 0.00 H new