USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=2 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 X(o=0,f=-0.03) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 22.525 20.548 21.816 1.00 0.00 N ATOM 34 CA CYS A 3 23.444 21.420 22.555 1.00 0.00 C ATOM 35 C CYS A 3 22.753 22.525 23.382 1.00 0.00 C ATOM 36 O CYS A 3 21.791 23.162 22.946 1.00 0.00 O ATOM 37 CB CYS A 3 24.399 22.090 21.546 1.00 0.00 C ATOM 38 SG CYS A 3 25.765 21.075 20.922 1.00 0.00 S ATOM 0 HA CYS A 3 23.966 20.783 23.269 1.00 0.00 H new ATOM 0 HB2 CYS A 3 23.810 22.429 20.694 1.00 0.00 H new ATOM 0 HB3 CYS A 3 24.822 22.978 22.016 1.00 0.00 H new ATOM 43 N ASN A 4 23.326 22.835 24.548 1.00 0.00 N ATOM 44 CA ASN A 4 22.996 24.001 25.374 1.00 0.00 C ATOM 45 C ASN A 4 23.616 25.295 24.780 1.00 0.00 C ATOM 46 O ASN A 4 24.243 26.085 25.487 1.00 0.00 O ATOM 47 CB ASN A 4 23.444 23.750 26.830 1.00 0.00 C ATOM 48 CG ASN A 4 22.864 22.508 27.486 1.00 0.00 C ATOM 49 OD1 ASN A 4 21.738 22.093 27.251 1.00 0.00 O ATOM 50 ND2 ASN A 4 23.606 21.870 28.354 1.00 0.00 N ATOM 0 H ASN A 4 24.061 22.259 24.959 1.00 0.00 H new ATOM 0 HA ASN A 4 21.916 24.148 25.377 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.531 23.677 26.850 1.00 0.00 H new ATOM 0 HB3 ASN A 4 23.172 24.618 27.431 1.00 0.00 H new ATOM 0 HD21 ASN A 4 23.243 21.040 28.823 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.548 22.202 28.562 1.00 0.00 H new ATOM 57 N LEU A 5 23.533 25.492 23.460 1.00 0.00 N ATOM 58 CA LEU A 5 24.249 26.543 22.724 1.00 0.00 C ATOM 59 C LEU A 5 23.936 27.964 23.230 1.00 0.00 C ATOM 60 O LEU A 5 24.861 28.752 23.421 1.00 0.00 O ATOM 61 CB LEU A 5 23.963 26.375 21.219 1.00 0.00 C ATOM 62 CG LEU A 5 24.700 27.372 20.298 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.223 27.286 20.423 1.00 0.00 C ATOM 64 CD2 LEU A 5 24.331 27.071 18.846 1.00 0.00 C ATOM 0 H LEU A 5 22.951 24.910 22.857 1.00 0.00 H new ATOM 0 HA LEU A 5 25.317 26.423 22.904 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.235 25.362 20.924 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.890 26.477 21.055 1.00 0.00 H new ATOM 0 HG LEU A 5 24.392 28.373 20.601 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.685 28.010 19.752 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.517 27.504 21.450 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.554 26.282 20.157 1.00 0.00 H new ATOM 0 HD21 LEU A 5 24.846 27.770 18.187 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.629 26.052 18.599 1.00 0.00 H new ATOM 0 HD23 LEU A 5 23.254 27.176 18.715 1.00 0.00 H new ATOM 76 N ARG A 6 22.668 28.277 23.538 1.00 0.00 N ATOM 77 CA ARG A 6 22.260 29.592 24.081 1.00 0.00 C ATOM 78 C ARG A 6 22.851 29.887 25.466 1.00 0.00 C ATOM 79 O ARG A 6 23.141 31.045 25.768 1.00 0.00 O ATOM 80 CB ARG A 6 20.722 29.707 24.106 1.00 0.00 C ATOM 81 CG ARG A 6 20.120 30.293 22.817 1.00 0.00 C ATOM 82 CD ARG A 6 20.350 29.478 21.534 1.00 0.00 C ATOM 83 NE ARG A 6 19.686 28.159 21.570 1.00 0.00 N ATOM 84 CZ ARG A 6 18.526 27.826 21.036 1.00 0.00 C ATOM 85 NH1 ARG A 6 17.763 28.673 20.415 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 18.091 26.607 21.127 1.00 0.00 N ATOM 0 H ARG A 6 21.891 27.627 23.419 1.00 0.00 H new ATOM 0 HA ARG A 6 22.669 30.348 23.410 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.296 28.718 24.278 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.428 30.332 24.949 1.00 0.00 H new ATOM 0 HG2 ARG A 6 19.046 30.410 22.962 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.532 31.291 22.668 1.00 0.00 H new ATOM 0 HD2 ARG A 6 19.980 30.043 20.678 1.00 0.00 H new ATOM 0 HD3 ARG A 6 21.421 29.337 21.385 1.00 0.00 H new ATOM 0 HE ARG A 6 20.182 27.419 22.066 1.00 0.00 H new ATOM 0 HH11 ARG A 6 18.052 29.647 20.322 1.00 0.00 H new ATOM 0 HH12 ARG A 6 16.875 28.365 20.020 1.00 0.00 H new ATOM 0 HH21 ARG A 6 18.646 25.902 21.613 1.00 0.00 H new ATOM 0 HH22 ARG A 6 17.194 26.353 20.713 1.00 0.00 H new ATOM 100 N ARG A 7 23.079 28.853 26.285 1.00 0.00 N ATOM 101 CA ARG A 7 23.840 28.939 27.552 1.00 0.00 C ATOM 102 C ARG A 7 25.346 29.060 27.309 1.00 0.00 C ATOM 103 O ARG A 7 26.005 29.903 27.908 1.00 0.00 O ATOM 104 CB ARG A 7 23.519 27.708 28.421 1.00 0.00 C ATOM 105 CG ARG A 7 24.305 27.626 29.742 1.00 0.00 C ATOM 106 CD ARG A 7 24.168 28.862 30.638 1.00 0.00 C ATOM 107 NE ARG A 7 22.773 29.073 31.056 1.00 0.00 N ATOM 108 CZ ARG A 7 22.362 29.882 32.011 1.00 0.00 C ATOM 109 NH1 ARG A 7 23.158 30.659 32.676 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 21.109 29.931 32.330 1.00 0.00 N ATOM 0 H ARG A 7 22.736 27.913 26.088 1.00 0.00 H new ATOM 0 HA ARG A 7 23.535 29.845 28.076 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.453 27.710 28.649 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.719 26.808 27.839 1.00 0.00 H new ATOM 0 HG2 ARG A 7 23.968 26.751 30.297 1.00 0.00 H new ATOM 0 HG3 ARG A 7 25.360 27.473 29.514 1.00 0.00 H new ATOM 0 HD2 ARG A 7 24.799 28.746 31.519 1.00 0.00 H new ATOM 0 HD3 ARG A 7 24.526 29.742 30.103 1.00 0.00 H new ATOM 0 HE ARG A 7 22.057 28.543 30.560 1.00 0.00 H new ATOM 0 HH11 ARG A 7 24.157 30.663 32.469 1.00 0.00 H new ATOM 0 HH12 ARG A 7 22.786 31.266 33.406 1.00 0.00 H new ATOM 0 HH21 ARG A 7 20.435 29.342 31.841 1.00 0.00 H new ATOM 0 HH22 ARG A 7 20.795 30.559 33.070 1.00 0.00 H new ATOM 124 N CYS A 8 25.884 28.235 26.420 1.00 0.00 N ATOM 125 CA CYS A 8 27.306 28.149 26.081 1.00 0.00 C ATOM 126 C CYS A 8 27.858 29.452 25.500 1.00 0.00 C ATOM 127 O CYS A 8 28.892 29.928 25.961 1.00 0.00 O ATOM 128 CB CYS A 8 27.428 26.971 25.107 1.00 0.00 C ATOM 129 SG CYS A 8 29.047 26.570 24.416 1.00 0.00 S ATOM 0 H CYS A 8 25.317 27.575 25.888 1.00 0.00 H new ATOM 0 HA CYS A 8 27.910 27.987 26.973 1.00 0.00 H new ATOM 0 HB2 CYS A 8 27.059 26.082 25.618 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.753 27.162 24.273 1.00 0.00 H new ATOM 134 N GLU A 9 27.139 30.104 24.587 1.00 0.00 N ATOM 135 CA GLU A 9 27.541 31.420 24.079 1.00 0.00 C ATOM 136 C GLU A 9 27.621 32.487 25.193 1.00 0.00 C ATOM 137 O GLU A 9 28.495 33.349 25.153 1.00 0.00 O ATOM 138 CB GLU A 9 26.580 31.873 22.968 1.00 0.00 C ATOM 139 CG GLU A 9 26.803 31.072 21.679 1.00 0.00 C ATOM 140 CD GLU A 9 25.968 31.600 20.510 1.00 0.00 C ATOM 141 OE1 GLU A 9 24.756 31.872 20.650 1.00 0.00 O ATOM 142 OE2 GLU A 9 26.521 31.727 19.391 1.00 0.00 O1- ATOM 0 H GLU A 9 26.275 29.744 24.182 1.00 0.00 H new ATOM 0 HA GLU A 9 28.546 31.315 23.670 1.00 0.00 H new ATOM 0 HB2 GLU A 9 25.550 31.749 23.302 1.00 0.00 H new ATOM 0 HB3 GLU A 9 26.725 32.935 22.769 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.859 31.106 21.412 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.553 30.026 21.857 1.00 0.00 H new ATOM 149 N LEU A 10 26.790 32.395 26.234 1.00 0.00 N ATOM 150 CA LEU A 10 26.796 33.284 27.398 1.00 0.00 C ATOM 151 C LEU A 10 27.949 32.922 28.361 1.00 0.00 C ATOM 152 O LEU A 10 28.699 33.794 28.810 1.00 0.00 O ATOM 153 CB LEU A 10 25.363 33.233 27.996 1.00 0.00 C ATOM 154 CG LEU A 10 25.203 33.144 29.523 1.00 0.00 C ATOM 155 CD1 LEU A 10 25.597 34.433 30.241 1.00 0.00 C ATOM 156 CD2 LEU A 10 23.739 32.861 29.863 1.00 0.00 C ATOM 0 H LEU A 10 26.070 31.675 26.292 1.00 0.00 H new ATOM 0 HA LEU A 10 27.010 34.322 27.145 1.00 0.00 H new ATOM 0 HB2 LEU A 10 24.832 34.124 27.659 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.853 32.374 27.560 1.00 0.00 H new ATOM 0 HG LEU A 10 25.866 32.346 29.857 1.00 0.00 H new ATOM 0 HD11 LEU A 10 25.462 34.307 31.315 1.00 0.00 H new ATOM 0 HD12 LEU A 10 26.642 34.662 30.031 1.00 0.00 H new ATOM 0 HD13 LEU A 10 24.969 35.252 29.890 1.00 0.00 H new ATOM 0 HD21 LEU A 10 23.622 32.797 30.945 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.114 33.666 29.477 1.00 0.00 H new ATOM 0 HD23 LEU A 10 23.436 31.917 29.409 1.00 0.00 H new ATOM 168 N SER A 11 28.145 31.632 28.631 1.00 0.00 N ATOM 169 CA SER A 11 29.121 31.116 29.595 1.00 0.00 C ATOM 170 C SER A 11 30.552 31.297 29.087 1.00 0.00 C ATOM 171 O SER A 11 31.404 31.849 29.794 1.00 0.00 O ATOM 172 CB SER A 11 28.828 29.641 29.896 1.00 0.00 C ATOM 173 OG SER A 11 29.790 29.127 30.798 1.00 0.00 O ATOM 0 H SER A 11 27.613 30.893 28.172 1.00 0.00 H new ATOM 0 HA SER A 11 29.029 31.688 30.518 1.00 0.00 H new ATOM 0 HB2 SER A 11 27.829 29.540 30.321 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.840 29.064 28.971 1.00 0.00 H new ATOM 0 HG SER A 11 29.593 28.185 30.985 1.00 0.00 H new ATOM 179 N CYS A 12 30.805 30.933 27.827 1.00 0.00 N ATOM 180 CA CYS A 12 32.101 31.128 27.190 1.00 0.00 C ATOM 181 C CYS A 12 32.413 32.619 27.026 1.00 0.00 C ATOM 182 O CYS A 12 33.572 33.020 27.163 1.00 0.00 O ATOM 183 CB CYS A 12 32.116 30.421 25.829 1.00 0.00 C ATOM 184 SG CYS A 12 31.864 28.627 25.886 1.00 0.00 S ATOM 0 H CYS A 12 30.111 30.494 27.222 1.00 0.00 H new ATOM 0 HA CYS A 12 32.873 30.696 27.827 1.00 0.00 H new ATOM 0 HB2 CYS A 12 31.341 30.861 25.201 1.00 0.00 H new ATOM 0 HB3 CYS A 12 33.071 30.622 25.344 1.00 0.00 H new ATOM 189 N ARG A 13 31.387 33.459 26.801 1.00 0.00 N ATOM 190 CA ARG A 13 31.603 34.914 26.633 1.00 0.00 C ATOM 191 C ARG A 13 32.109 35.569 27.916 1.00 0.00 C ATOM 192 O ARG A 13 32.932 36.482 27.830 1.00 0.00 O ATOM 193 CB ARG A 13 30.341 35.594 26.089 1.00 0.00 C ATOM 194 CG ARG A 13 30.474 37.120 25.898 1.00 0.00 C ATOM 195 CD ARG A 13 29.177 37.777 25.409 1.00 0.00 C ATOM 196 NE ARG A 13 28.623 37.114 24.217 1.00 0.00 N ATOM 197 CZ ARG A 13 27.467 36.481 24.103 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.576 36.428 25.051 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 27.173 35.873 22.993 1.00 0.00 N ATOM 0 H ARG A 13 30.413 33.165 26.731 1.00 0.00 H new ATOM 0 HA ARG A 13 32.391 35.050 25.893 1.00 0.00 H new ATOM 0 HB2 ARG A 13 30.082 35.141 25.132 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.513 35.396 26.770 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.771 37.575 26.843 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.270 37.323 25.182 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.438 37.754 26.210 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.368 38.826 25.181 1.00 0.00 H new ATOM 0 HE ARG A 13 29.201 37.147 23.377 1.00 0.00 H new ATOM 0 HH11 ARG A 13 26.752 36.891 25.943 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.702 35.923 24.902 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.832 35.885 22.215 1.00 0.00 H new ATOM 0 HH22 ARG A 13 26.283 35.383 22.900 1.00 0.00 H new ATOM 213 N SER A 14 31.718 35.060 29.091 1.00 0.00 N ATOM 214 CA SER A 14 32.261 35.547 30.367 1.00 0.00 C ATOM 215 C SER A 14 33.775 35.318 30.479 1.00 0.00 C ATOM 216 O SER A 14 34.490 36.158 31.022 1.00 0.00 O ATOM 217 CB SER A 14 31.545 34.906 31.561 1.00 0.00 C ATOM 218 OG SER A 14 31.927 35.574 32.749 1.00 0.00 O ATOM 0 H SER A 14 31.030 34.313 29.185 1.00 0.00 H new ATOM 0 HA SER A 14 32.082 36.622 30.386 1.00 0.00 H new ATOM 0 HB2 SER A 14 30.465 34.967 31.427 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.799 33.848 31.627 1.00 0.00 H new ATOM 0 HG SER A 14 31.470 35.167 33.514 1.00 0.00 H new ATOM 224 N LEU A 15 34.283 34.220 29.904 1.00 0.00 N ATOM 225 CA LEU A 15 35.714 33.877 29.852 1.00 0.00 C ATOM 226 C LEU A 15 36.480 34.605 28.724 1.00 0.00 C ATOM 227 O LEU A 15 37.713 34.588 28.713 1.00 0.00 O ATOM 228 CB LEU A 15 35.849 32.346 29.689 1.00 0.00 C ATOM 229 CG LEU A 15 35.046 31.476 30.676 1.00 0.00 C ATOM 230 CD1 LEU A 15 35.289 29.998 30.375 1.00 0.00 C ATOM 231 CD2 LEU A 15 35.407 31.744 32.135 1.00 0.00 C ATOM 0 H LEU A 15 33.693 33.524 29.448 1.00 0.00 H new ATOM 0 HA LEU A 15 36.168 34.211 30.785 1.00 0.00 H new ATOM 0 HB2 LEU A 15 35.544 32.083 28.676 1.00 0.00 H new ATOM 0 HB3 LEU A 15 36.903 32.084 29.783 1.00 0.00 H new ATOM 0 HG LEU A 15 33.996 31.737 30.540 1.00 0.00 H new ATOM 0 HD11 LEU A 15 34.720 29.386 31.075 1.00 0.00 H new ATOM 0 HD12 LEU A 15 34.970 29.777 29.356 1.00 0.00 H new ATOM 0 HD13 LEU A 15 36.351 29.775 30.479 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.809 31.102 32.782 1.00 0.00 H new ATOM 0 HD22 LEU A 15 36.465 31.534 32.293 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.205 32.788 32.374 1.00 0.00 H new ATOM 243 N GLY A 16 35.765 35.227 27.776 1.00 0.00 N ATOM 244 CA GLY A 16 36.316 35.879 26.578 1.00 0.00 C ATOM 245 C GLY A 16 36.309 35.043 25.286 1.00 0.00 C ATOM 246 O GLY A 16 36.931 35.453 24.304 1.00 0.00 O ATOM 0 H GLY A 16 34.748 35.293 27.824 1.00 0.00 H new ATOM 0 HA2 GLY A 16 35.753 36.795 26.397 1.00 0.00 H new ATOM 0 HA3 GLY A 16 37.344 36.173 26.790 1.00 0.00 H new ATOM 250 N LEU A 17 35.650 33.877 25.295 1.00 0.00 N ATOM 251 CA LEU A 17 35.587 32.892 24.210 1.00 0.00 C ATOM 252 C LEU A 17 34.206 32.832 23.527 1.00 0.00 C ATOM 253 O LEU A 17 33.186 33.256 24.087 1.00 0.00 O ATOM 254 CB LEU A 17 35.991 31.509 24.765 1.00 0.00 C ATOM 255 CG LEU A 17 37.491 31.408 25.097 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.825 31.797 26.537 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.033 29.994 24.900 1.00 0.00 C ATOM 0 H LEU A 17 35.114 33.579 26.110 1.00 0.00 H new ATOM 0 HA LEU A 17 36.286 33.203 23.434 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.411 31.301 25.664 1.00 0.00 H new ATOM 0 HB3 LEU A 17 35.734 30.742 24.035 1.00 0.00 H new ATOM 0 HG LEU A 17 37.956 32.110 24.405 1.00 0.00 H new ATOM 0 HD11 LEU A 17 38.899 31.702 26.700 1.00 0.00 H new ATOM 0 HD12 LEU A 17 37.521 32.828 26.715 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.294 31.138 27.224 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.095 29.974 25.147 1.00 0.00 H new ATOM 0 HD22 LEU A 17 37.496 29.304 25.551 1.00 0.00 H new ATOM 0 HD23 LEU A 17 37.896 29.693 23.861 1.00 0.00 H new ATOM 269 N LEU A 18 34.171 32.271 22.317 1.00 0.00 N ATOM 270 CA LEU A 18 32.939 31.941 21.602 1.00 0.00 C ATOM 271 C LEU A 18 32.428 30.539 21.954 1.00 0.00 C ATOM 272 O LEU A 18 33.207 29.588 21.998 1.00 0.00 O ATOM 273 CB LEU A 18 33.151 32.082 20.096 1.00 0.00 C ATOM 274 CG LEU A 18 33.305 33.549 19.662 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.788 33.567 18.218 1.00 0.00 C ATOM 276 CD2 LEU A 18 31.984 34.324 19.734 1.00 0.00 C ATOM 0 H LEU A 18 35.015 32.029 21.798 1.00 0.00 H new ATOM 0 HA LEU A 18 32.172 32.647 21.919 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.040 31.524 19.803 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.307 31.637 19.569 1.00 0.00 H new ATOM 0 HG LEU A 18 34.011 34.028 20.340 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.905 34.599 17.886 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.746 33.052 18.148 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.059 33.063 17.584 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.149 35.354 19.417 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.251 33.855 19.078 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.612 34.315 20.759 1.00 0.00 H new ATOM 288 N GLY A 19 31.116 30.419 22.170 1.00 0.00 N ATOM 289 CA GLY A 19 30.427 29.134 22.302 1.00 0.00 C ATOM 290 C GLY A 19 30.160 28.503 20.932 1.00 0.00 C ATOM 291 O GLY A 19 29.534 29.142 20.082 1.00 0.00 O ATOM 0 H GLY A 19 30.494 31.223 22.259 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.030 28.456 22.906 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.484 29.277 22.829 1.00 0.00 H new ATOM 295 N LYS A 20 30.622 27.264 20.717 1.00 0.00 N ATOM 296 CA LYS A 20 30.451 26.497 19.458 1.00 0.00 C ATOM 297 C LYS A 20 30.121 25.016 19.719 1.00 0.00 C ATOM 298 O LYS A 20 30.815 24.340 20.480 1.00 0.00 O ATOM 299 CB LYS A 20 31.698 26.657 18.555 1.00 0.00 C ATOM 300 CG LYS A 20 32.052 28.084 18.090 1.00 0.00 C ATOM 301 CD LYS A 20 31.058 28.644 17.062 1.00 0.00 C ATOM 302 CE LYS A 20 31.262 30.145 16.842 1.00 0.00 C ATOM 303 NZ LYS A 20 32.475 30.477 16.056 1.00 0.00 N1+ ATOM 0 H LYS A 20 31.140 26.747 21.427 1.00 0.00 H new ATOM 0 HA LYS A 20 29.593 26.912 18.930 1.00 0.00 H new ATOM 0 HB2 LYS A 20 32.557 26.253 19.091 1.00 0.00 H new ATOM 0 HB3 LYS A 20 31.555 26.038 17.669 1.00 0.00 H new ATOM 0 HG2 LYS A 20 32.082 28.745 18.956 1.00 0.00 H new ATOM 0 HG3 LYS A 20 33.052 28.081 17.656 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.177 28.117 16.115 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.039 28.461 17.403 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.388 30.550 16.332 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.322 30.640 17.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.547 31.509 15.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 33.318 30.121 16.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.412 30.034 15.117 1.00 0.00 H new ATOM 317 N CYS A 21 29.053 24.515 19.096 1.00 0.00 N ATOM 318 CA CYS A 21 28.503 23.158 19.274 1.00 0.00 C ATOM 319 C CYS A 21 29.179 22.113 18.360 1.00 0.00 C ATOM 320 O CYS A 21 29.407 22.378 17.177 1.00 0.00 O ATOM 321 CB CYS A 21 26.981 23.235 19.034 1.00 0.00 C ATOM 322 SG CYS A 21 26.050 21.672 18.989 1.00 0.00 S ATOM 0 H CYS A 21 28.519 25.064 18.422 1.00 0.00 H new ATOM 0 HA CYS A 21 28.708 22.816 20.288 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.550 23.860 19.816 1.00 0.00 H new ATOM 0 HB3 CYS A 21 26.817 23.750 18.088 1.00 0.00 H new ATOM 327 N ILE A 22 29.433 20.903 18.876 1.00 0.00 N ATOM 328 CA ILE A 22 29.978 19.762 18.107 1.00 0.00 C ATOM 329 C ILE A 22 28.860 18.841 17.576 1.00 0.00 C ATOM 330 O ILE A 22 28.923 18.371 16.437 1.00 0.00 O ATOM 331 CB ILE A 22 31.017 18.992 18.963 1.00 0.00 C ATOM 332 CG1 ILE A 22 32.212 19.907 19.330 1.00 0.00 C ATOM 333 CG2 ILE A 22 31.530 17.736 18.227 1.00 0.00 C ATOM 334 CD1 ILE A 22 33.223 19.281 20.301 1.00 0.00 C ATOM 0 H ILE A 22 29.264 20.679 19.857 1.00 0.00 H new ATOM 0 HA ILE A 22 30.490 20.152 17.227 1.00 0.00 H new ATOM 0 HB ILE A 22 30.516 18.676 19.878 1.00 0.00 H new ATOM 0 HG12 ILE A 22 32.733 20.186 18.414 1.00 0.00 H new ATOM 0 HG13 ILE A 22 31.826 20.826 19.771 1.00 0.00 H new ATOM 0 HG21 ILE A 22 32.257 17.219 18.853 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.693 17.070 18.017 1.00 0.00 H new ATOM 0 HG23 ILE A 22 32.003 18.031 17.290 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.024 19.993 20.501 1.00 0.00 H new ATOM 0 HD12 ILE A 22 32.722 19.028 21.235 1.00 0.00 H new ATOM 0 HD13 ILE A 22 33.642 18.378 19.858 1.00 0.00 H new ATOM 346 N GLY A 23 27.821 18.601 18.381 1.00 0.00 N ATOM 347 CA GLY A 23 26.673 17.765 18.015 1.00 0.00 C ATOM 348 C GLY A 23 25.650 17.648 19.144 1.00 0.00 C ATOM 349 O GLY A 23 24.479 17.966 18.948 1.00 0.00 O ATOM 0 H GLY A 23 27.752 18.989 19.322 1.00 0.00 H new ATOM 0 HA2 GLY A 23 26.189 18.184 17.133 1.00 0.00 H new ATOM 0 HA3 GLY A 23 27.025 16.770 17.743 1.00 0.00 H new ATOM 353 N GLU A 24 26.096 17.272 20.343 1.00 0.00 N ATOM 354 CA GLU A 24 25.304 17.310 21.587 1.00 0.00 C ATOM 355 C GLU A 24 26.002 18.075 22.732 1.00 0.00 C ATOM 356 O GLU A 24 25.340 18.434 23.703 1.00 0.00 O ATOM 357 CB GLU A 24 24.882 15.882 22.001 1.00 0.00 C ATOM 358 CG GLU A 24 26.041 14.963 22.413 1.00 0.00 C ATOM 359 CD GLU A 24 25.541 13.651 23.029 1.00 0.00 C ATOM 360 OE1 GLU A 24 25.092 12.745 22.285 1.00 0.00 O ATOM 361 OE2 GLU A 24 25.640 13.483 24.270 1.00 0.00 O1- ATOM 0 H GLU A 24 27.043 16.922 20.487 1.00 0.00 H new ATOM 0 HA GLU A 24 24.401 17.883 21.377 1.00 0.00 H new ATOM 0 HB2 GLU A 24 24.179 15.952 22.831 1.00 0.00 H new ATOM 0 HB3 GLU A 24 24.348 15.421 21.170 1.00 0.00 H new ATOM 0 HG2 GLU A 24 26.657 14.743 21.541 1.00 0.00 H new ATOM 0 HG3 GLU A 24 26.677 15.481 23.130 1.00 0.00 H new ATOM 368 N GLU A 25 27.301 18.377 22.619 1.00 0.00 N ATOM 369 CA GLU A 25 28.076 19.204 23.558 1.00 0.00 C ATOM 370 C GLU A 25 28.632 20.482 22.897 1.00 0.00 C ATOM 371 O GLU A 25 28.898 20.515 21.692 1.00 0.00 O ATOM 372 CB GLU A 25 29.227 18.384 24.169 1.00 0.00 C ATOM 373 CG GLU A 25 28.783 17.197 25.041 1.00 0.00 C ATOM 374 CD GLU A 25 27.975 17.617 26.275 1.00 0.00 C ATOM 375 OE1 GLU A 25 28.450 18.496 27.039 1.00 0.00 O ATOM 376 OE2 GLU A 25 26.872 17.063 26.516 1.00 0.00 O1- ATOM 0 H GLU A 25 27.866 18.039 21.840 1.00 0.00 H new ATOM 0 HA GLU A 25 27.391 19.517 24.346 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.855 18.008 23.361 1.00 0.00 H new ATOM 0 HB3 GLU A 25 29.847 19.048 24.772 1.00 0.00 H new ATOM 0 HG2 GLU A 25 28.183 16.516 24.437 1.00 0.00 H new ATOM 0 HG3 GLU A 25 29.664 16.643 25.364 1.00 0.00 H new ATOM 383 N CYS A 26 28.841 21.535 23.696 1.00 0.00 N ATOM 384 CA CYS A 26 29.310 22.848 23.239 1.00 0.00 C ATOM 385 C CYS A 26 30.571 23.316 23.986 1.00 0.00 C ATOM 386 O CYS A 26 30.629 23.264 25.216 1.00 0.00 O ATOM 387 CB CYS A 26 28.146 23.840 23.351 1.00 0.00 C ATOM 388 SG CYS A 26 28.501 25.516 22.758 1.00 0.00 S ATOM 0 H CYS A 26 28.685 21.496 24.703 1.00 0.00 H new ATOM 0 HA CYS A 26 29.621 22.781 22.196 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.298 23.446 22.791 1.00 0.00 H new ATOM 0 HB3 CYS A 26 27.839 23.899 24.395 1.00 0.00 H new ATOM 393 N LYS A 27 31.586 23.747 23.227 1.00 0.00 N ATOM 394 CA LYS A 27 32.917 24.171 23.695 1.00 0.00 C ATOM 395 C LYS A 27 33.104 25.698 23.651 1.00 0.00 C ATOM 396 O LYS A 27 32.395 26.395 22.925 1.00 0.00 O ATOM 397 CB LYS A 27 33.983 23.514 22.800 1.00 0.00 C ATOM 398 CG LYS A 27 33.977 21.980 22.715 1.00 0.00 C ATOM 399 CD LYS A 27 34.273 21.229 24.024 1.00 0.00 C ATOM 400 CE LYS A 27 33.008 20.892 24.826 1.00 0.00 C ATOM 401 NZ LYS A 27 33.306 19.944 25.925 1.00 0.00 N1+ ATOM 0 H LYS A 27 31.499 23.814 22.213 1.00 0.00 H new ATOM 0 HA LYS A 27 33.017 23.860 24.735 1.00 0.00 H new ATOM 0 HB2 LYS A 27 33.867 23.909 21.791 1.00 0.00 H new ATOM 0 HB3 LYS A 27 34.964 23.829 23.155 1.00 0.00 H new ATOM 0 HG2 LYS A 27 33.001 21.660 22.349 1.00 0.00 H new ATOM 0 HG3 LYS A 27 34.712 21.675 21.970 1.00 0.00 H new ATOM 0 HD2 LYS A 27 34.806 20.307 23.794 1.00 0.00 H new ATOM 0 HD3 LYS A 27 34.936 21.835 24.641 1.00 0.00 H new ATOM 0 HE2 LYS A 27 32.581 21.807 25.237 1.00 0.00 H new ATOM 0 HE3 LYS A 27 32.258 20.460 24.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 32.433 19.735 26.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 33.691 19.063 25.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 34.004 20.368 26.569 1.00 0.00 H new ATOM 415 N CYS A 28 34.117 26.184 24.368 1.00 0.00 N ATOM 416 CA CYS A 28 34.603 27.567 24.355 1.00 0.00 C ATOM 417 C CYS A 28 35.878 27.671 23.510 1.00 0.00 C ATOM 418 O CYS A 28 36.883 27.038 23.838 1.00 0.00 O ATOM 419 CB CYS A 28 34.856 28.014 25.801 1.00 0.00 C ATOM 420 SG CYS A 28 33.448 27.900 26.943 1.00 0.00 S ATOM 0 H CYS A 28 34.650 25.594 25.007 1.00 0.00 H new ATOM 0 HA CYS A 28 33.857 28.223 23.906 1.00 0.00 H new ATOM 0 HB2 CYS A 28 35.672 27.415 26.205 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.198 29.049 25.783 1.00 0.00 H new ATOM 425 N VAL A 29 35.855 28.472 22.440 1.00 0.00 N ATOM 426 CA VAL A 29 36.937 28.570 21.434 1.00 0.00 C ATOM 427 C VAL A 29 37.276 30.025 21.041 1.00 0.00 C ATOM 428 O VAL A 29 36.448 30.916 21.249 1.00 0.00 O ATOM 429 CB VAL A 29 36.611 27.718 20.186 1.00 0.00 C ATOM 430 CG1 VAL A 29 36.726 26.220 20.489 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.213 27.996 19.624 1.00 0.00 C ATOM 0 H VAL A 29 35.068 29.088 22.237 1.00 0.00 H new ATOM 0 HA VAL A 29 37.832 28.168 21.908 1.00 0.00 H new ATOM 0 HB VAL A 29 37.347 28.006 19.436 1.00 0.00 H new ATOM 0 HG11 VAL A 29 36.491 25.648 19.591 1.00 0.00 H new ATOM 0 HG12 VAL A 29 37.742 25.991 20.809 1.00 0.00 H new ATOM 0 HG13 VAL A 29 36.027 25.954 21.282 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.041 27.369 18.749 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.464 27.772 20.384 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.138 29.045 19.339 1.00 0.00 H new ATOM 441 N PRO A 30 38.478 30.292 20.488 1.00 0.00 N ATOM 442 CA PRO A 30 38.910 31.627 20.039 1.00 0.00 C ATOM 443 C PRO A 30 38.059 32.269 18.928 1.00 0.00 C ATOM 444 O PRO A 30 37.288 31.591 18.238 1.00 0.00 O ATOM 445 CB PRO A 30 40.346 31.436 19.530 1.00 0.00 C ATOM 446 CG PRO A 30 40.856 30.250 20.332 1.00 0.00 C ATOM 447 CD PRO A 30 39.611 29.371 20.420 1.00 0.00 C ATOM 0 HA PRO A 30 38.810 32.315 20.878 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.368 31.235 18.459 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.953 32.325 19.700 1.00 0.00 H new ATOM 0 HG2 PRO A 30 41.680 29.742 19.831 1.00 0.00 H new ATOM 0 HG3 PRO A 30 41.216 30.547 21.317 1.00 0.00 H new ATOM 0 HD2 PRO A 30 39.532 28.717 19.552 1.00 0.00 H new ATOM 0 HD3 PRO A 30 39.647 28.729 21.300 1.00 0.00 H new