USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 219 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 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 21.352 24.999 25.903 1.00 0.00 N ATOM 34 CA CYS A 3 22.471 25.542 25.113 1.00 0.00 C ATOM 35 C CYS A 3 23.552 26.301 25.916 1.00 0.00 C ATOM 36 O CYS A 3 24.243 27.161 25.359 1.00 0.00 O ATOM 37 CB CYS A 3 21.915 26.450 24.008 1.00 0.00 C ATOM 38 SG CYS A 3 20.489 25.846 23.075 1.00 0.00 S ATOM 0 HA CYS A 3 22.985 24.672 24.704 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.642 27.403 24.461 1.00 0.00 H new ATOM 0 HB3 CYS A 3 22.720 26.652 23.301 1.00 0.00 H new ATOM 43 N ASN A 4 23.658 26.052 27.223 1.00 0.00 N ATOM 44 CA ASN A 4 24.456 26.826 28.180 1.00 0.00 C ATOM 45 C ASN A 4 24.115 28.332 28.091 1.00 0.00 C ATOM 46 O ASN A 4 24.996 29.186 27.954 1.00 0.00 O ATOM 47 CB ASN A 4 25.948 26.484 28.005 1.00 0.00 C ATOM 48 CG ASN A 4 26.261 25.022 28.263 1.00 0.00 C ATOM 49 OD1 ASN A 4 26.370 24.200 27.360 1.00 0.00 O ATOM 50 ND2 ASN A 4 26.408 24.658 29.511 1.00 0.00 N ATOM 0 H ASN A 4 23.170 25.272 27.664 1.00 0.00 H new ATOM 0 HA ASN A 4 24.203 26.548 29.203 1.00 0.00 H new ATOM 0 HB2 ASN A 4 26.257 26.741 26.992 1.00 0.00 H new ATOM 0 HB3 ASN A 4 26.537 27.100 28.684 1.00 0.00 H new ATOM 0 HD21 ASN A 4 26.615 23.685 29.738 1.00 0.00 H new ATOM 0 HD22 ASN A 4 26.316 25.347 30.257 1.00 0.00 H new ATOM 57 N LEU A 5 22.817 28.666 28.118 1.00 0.00 N ATOM 58 CA LEU A 5 22.310 30.009 27.794 1.00 0.00 C ATOM 59 C LEU A 5 22.926 31.124 28.659 1.00 0.00 C ATOM 60 O LEU A 5 23.260 32.182 28.128 1.00 0.00 O ATOM 61 CB LEU A 5 20.764 29.982 27.798 1.00 0.00 C ATOM 62 CG LEU A 5 20.006 31.231 27.286 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.874 32.344 28.328 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.576 31.808 25.990 1.00 0.00 C ATOM 0 H LEU A 5 22.081 28.005 28.368 1.00 0.00 H new ATOM 0 HA LEU A 5 22.637 30.273 26.788 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.445 29.130 27.197 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.438 29.791 28.820 1.00 0.00 H new ATOM 0 HG LEU A 5 19.008 30.848 27.075 1.00 0.00 H new ATOM 0 HD11 LEU A 5 19.332 33.185 27.895 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.330 31.968 29.195 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.866 32.672 28.637 1.00 0.00 H new ATOM 0 HD21 LEU A 5 19.994 32.680 25.693 1.00 0.00 H new ATOM 0 HD22 LEU A 5 21.614 32.101 26.148 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.527 31.055 25.204 1.00 0.00 H new ATOM 76 N ARG A 6 23.206 30.888 29.946 1.00 0.00 N ATOM 77 CA ARG A 6 23.909 31.846 30.816 1.00 0.00 C ATOM 78 C ARG A 6 25.316 32.202 30.319 1.00 0.00 C ATOM 79 O ARG A 6 25.705 33.371 30.392 1.00 0.00 O ATOM 80 CB ARG A 6 23.914 31.310 32.258 1.00 0.00 C ATOM 81 CG ARG A 6 24.558 29.920 32.434 1.00 0.00 C ATOM 82 CD ARG A 6 24.558 29.508 33.907 1.00 0.00 C ATOM 83 NE ARG A 6 25.555 30.295 34.641 1.00 0.00 N ATOM 84 CZ ARG A 6 26.078 30.015 35.814 1.00 0.00 C ATOM 85 NH1 ARG A 6 25.629 29.078 36.588 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 27.094 30.688 36.252 1.00 0.00 N ATOM 0 H ARG A 6 22.950 30.021 30.419 1.00 0.00 H new ATOM 0 HA ARG A 6 23.364 32.789 30.788 1.00 0.00 H new ATOM 0 HB2 ARG A 6 24.442 32.022 32.892 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.886 31.266 32.617 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.012 29.183 31.845 1.00 0.00 H new ATOM 0 HG3 ARG A 6 25.580 29.936 32.056 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.569 29.663 34.338 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.782 28.445 33.997 1.00 0.00 H new ATOM 0 HE ARG A 6 25.877 31.153 34.192 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.830 28.514 36.296 1.00 0.00 H new ATOM 0 HH12 ARG A 6 26.074 28.904 37.489 1.00 0.00 H new ATOM 0 HH21 ARG A 6 27.491 31.438 35.686 1.00 0.00 H new ATOM 0 HH22 ARG A 6 27.497 30.468 37.163 1.00 0.00 H new ATOM 100 N ARG A 7 26.043 31.232 29.743 1.00 0.00 N ATOM 101 CA ARG A 7 27.352 31.430 29.091 1.00 0.00 C ATOM 102 C ARG A 7 27.206 32.151 27.750 1.00 0.00 C ATOM 103 O ARG A 7 28.074 32.954 27.406 1.00 0.00 O ATOM 104 CB ARG A 7 28.094 30.091 28.887 1.00 0.00 C ATOM 105 CG ARG A 7 28.316 29.274 30.172 1.00 0.00 C ATOM 106 CD ARG A 7 29.154 28.022 29.873 1.00 0.00 C ATOM 107 NE ARG A 7 29.263 27.140 31.048 1.00 0.00 N ATOM 108 CZ ARG A 7 29.900 25.986 31.113 1.00 0.00 C ATOM 109 NH1 ARG A 7 30.495 25.447 30.093 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 29.978 25.315 32.216 1.00 0.00 N ATOM 0 H ARG A 7 25.730 30.261 29.716 1.00 0.00 H new ATOM 0 HA ARG A 7 27.944 32.055 29.760 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.530 29.483 28.180 1.00 0.00 H new ATOM 0 HB3 ARG A 7 29.063 30.294 28.431 1.00 0.00 H new ATOM 0 HG2 ARG A 7 28.821 29.888 30.918 1.00 0.00 H new ATOM 0 HG3 ARG A 7 27.355 28.983 30.596 1.00 0.00 H new ATOM 0 HD2 ARG A 7 28.703 27.472 29.047 1.00 0.00 H new ATOM 0 HD3 ARG A 7 30.151 28.321 29.550 1.00 0.00 H new ATOM 0 HE ARG A 7 28.798 27.454 31.900 1.00 0.00 H new ATOM 0 HH11 ARG A 7 30.484 25.918 29.188 1.00 0.00 H new ATOM 0 HH12 ARG A 7 30.974 24.552 30.196 1.00 0.00 H new ATOM 0 HH21 ARG A 7 29.541 25.675 33.064 1.00 0.00 H new ATOM 0 HH22 ARG A 7 30.477 24.426 32.238 1.00 0.00 H new ATOM 124 N CYS A 8 26.108 31.914 27.029 1.00 0.00 N ATOM 125 CA CYS A 8 25.776 32.625 25.789 1.00 0.00 C ATOM 126 C CYS A 8 25.451 34.107 26.038 1.00 0.00 C ATOM 127 O CYS A 8 26.028 34.980 25.392 1.00 0.00 O ATOM 128 CB CYS A 8 24.625 31.896 25.082 1.00 0.00 C ATOM 129 SG CYS A 8 23.926 32.740 23.634 1.00 0.00 S ATOM 0 H CYS A 8 25.414 31.214 27.292 1.00 0.00 H new ATOM 0 HA CYS A 8 26.651 32.620 25.139 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.979 30.913 24.770 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.825 31.732 25.805 1.00 0.00 H new ATOM 134 N GLU A 9 24.606 34.429 27.022 1.00 0.00 N ATOM 135 CA GLU A 9 24.280 35.825 27.346 1.00 0.00 C ATOM 136 C GLU A 9 25.526 36.629 27.755 1.00 0.00 C ATOM 137 O GLU A 9 25.704 37.739 27.254 1.00 0.00 O ATOM 138 CB GLU A 9 23.167 35.909 28.409 1.00 0.00 C ATOM 139 CG GLU A 9 21.776 35.618 27.812 1.00 0.00 C ATOM 140 CD GLU A 9 20.611 35.920 28.777 1.00 0.00 C ATOM 141 OE1 GLU A 9 19.465 36.143 28.301 1.00 0.00 O ATOM 142 OE2 GLU A 9 20.829 35.946 30.011 1.00 0.00 O1- ATOM 0 H GLU A 9 24.134 33.742 27.610 1.00 0.00 H new ATOM 0 HA GLU A 9 23.897 36.286 26.436 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.375 35.198 29.208 1.00 0.00 H new ATOM 0 HB3 GLU A 9 23.168 36.902 28.858 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.648 36.210 26.906 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.729 34.570 27.517 1.00 0.00 H new ATOM 149 N LEU A 10 26.445 36.061 28.552 1.00 0.00 N ATOM 150 CA LEU A 10 27.692 36.750 28.933 1.00 0.00 C ATOM 151 C LEU A 10 28.705 36.820 27.781 1.00 0.00 C ATOM 152 O LEU A 10 29.449 37.796 27.667 1.00 0.00 O ATOM 153 CB LEU A 10 28.256 36.202 30.262 1.00 0.00 C ATOM 154 CG LEU A 10 29.085 34.908 30.226 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.575 35.170 29.977 1.00 0.00 C ATOM 156 CD2 LEU A 10 28.983 34.165 31.559 1.00 0.00 C ATOM 0 H LEU A 10 26.349 35.125 28.946 1.00 0.00 H new ATOM 0 HA LEU A 10 27.451 37.794 29.132 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.876 36.981 30.706 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.416 36.039 30.937 1.00 0.00 H new ATOM 0 HG LEU A 10 28.675 34.318 29.406 1.00 0.00 H new ATOM 0 HD11 LEU A 10 31.113 34.222 29.961 1.00 0.00 H new ATOM 0 HD12 LEU A 10 30.701 35.675 29.019 1.00 0.00 H new ATOM 0 HD13 LEU A 10 30.972 35.800 30.773 1.00 0.00 H new ATOM 0 HD21 LEU A 10 29.577 33.252 31.513 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.358 34.802 32.360 1.00 0.00 H new ATOM 0 HD23 LEU A 10 27.941 33.911 31.755 1.00 0.00 H new ATOM 168 N SER A 11 28.700 35.829 26.883 1.00 0.00 N ATOM 169 CA SER A 11 29.454 35.872 25.621 1.00 0.00 C ATOM 170 C SER A 11 28.992 37.045 24.743 1.00 0.00 C ATOM 171 O SER A 11 29.825 37.812 24.250 1.00 0.00 O ATOM 172 CB SER A 11 29.320 34.534 24.879 1.00 0.00 C ATOM 173 OG SER A 11 30.042 34.520 23.664 1.00 0.00 O ATOM 0 H SER A 11 28.169 34.967 27.011 1.00 0.00 H new ATOM 0 HA SER A 11 30.507 36.032 25.851 1.00 0.00 H new ATOM 0 HB2 SER A 11 29.677 33.728 25.520 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.267 34.338 24.676 1.00 0.00 H new ATOM 0 HG SER A 11 29.930 33.650 23.227 1.00 0.00 H new ATOM 179 N CYS A 12 27.678 37.262 24.625 1.00 0.00 N ATOM 180 CA CYS A 12 27.133 38.394 23.865 1.00 0.00 C ATOM 181 C CYS A 12 27.292 39.730 24.611 1.00 0.00 C ATOM 182 O CYS A 12 27.583 40.754 23.992 1.00 0.00 O ATOM 183 CB CYS A 12 25.676 38.115 23.485 1.00 0.00 C ATOM 184 SG CYS A 12 25.454 36.625 22.490 1.00 0.00 S ATOM 0 H CYS A 12 26.968 36.665 25.049 1.00 0.00 H new ATOM 0 HA CYS A 12 27.713 38.497 22.948 1.00 0.00 H new ATOM 0 HB2 CYS A 12 25.084 38.024 24.396 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.284 38.970 22.934 1.00 0.00 H new ATOM 189 N ARG A 13 27.221 39.732 25.949 1.00 0.00 N ATOM 190 CA ARG A 13 27.509 40.915 26.779 1.00 0.00 C ATOM 191 C ARG A 13 28.962 41.385 26.621 1.00 0.00 C ATOM 192 O ARG A 13 29.211 42.589 26.630 1.00 0.00 O ATOM 193 CB ARG A 13 27.140 40.601 28.242 1.00 0.00 C ATOM 194 CG ARG A 13 27.128 41.806 29.200 1.00 0.00 C ATOM 195 CD ARG A 13 26.289 43.003 28.732 1.00 0.00 C ATOM 196 NE ARG A 13 24.902 42.643 28.374 1.00 0.00 N ATOM 197 CZ ARG A 13 24.132 43.285 27.514 1.00 0.00 C ATOM 198 NH1 ARG A 13 24.501 44.363 26.888 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 22.937 42.866 27.239 1.00 0.00 N ATOM 0 H ARG A 13 26.961 38.909 26.492 1.00 0.00 H new ATOM 0 HA ARG A 13 26.898 41.752 26.441 1.00 0.00 H new ATOM 0 HB2 ARG A 13 26.153 40.138 28.257 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.845 39.863 28.625 1.00 0.00 H new ATOM 0 HG2 ARG A 13 26.753 41.476 30.169 1.00 0.00 H new ATOM 0 HG3 ARG A 13 28.155 42.139 29.352 1.00 0.00 H new ATOM 0 HD2 ARG A 13 26.269 43.754 29.522 1.00 0.00 H new ATOM 0 HD3 ARG A 13 26.772 43.461 27.869 1.00 0.00 H new ATOM 0 HE ARG A 13 24.502 41.824 28.833 1.00 0.00 H new ATOM 0 HH11 ARG A 13 25.428 44.755 27.051 1.00 0.00 H new ATOM 0 HH12 ARG A 13 23.863 44.817 26.234 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.575 42.026 27.690 1.00 0.00 H new ATOM 0 HH22 ARG A 13 22.359 43.377 26.572 1.00 0.00 H new ATOM 213 N SER A 14 29.902 40.472 26.343 1.00 0.00 N ATOM 214 CA SER A 14 31.279 40.834 25.963 1.00 0.00 C ATOM 215 C SER A 14 31.350 41.628 24.646 1.00 0.00 C ATOM 216 O SER A 14 32.175 42.535 24.522 1.00 0.00 O ATOM 217 CB SER A 14 32.177 39.594 25.868 1.00 0.00 C ATOM 218 OG SER A 14 33.532 40.005 25.878 1.00 0.00 O ATOM 0 H SER A 14 29.734 39.466 26.374 1.00 0.00 H new ATOM 0 HA SER A 14 31.644 41.483 26.759 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.981 38.922 26.704 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.958 39.040 24.955 1.00 0.00 H new ATOM 0 HG SER A 14 34.113 39.218 25.819 1.00 0.00 H new ATOM 224 N LEU A 15 30.457 41.354 23.686 1.00 0.00 N ATOM 225 CA LEU A 15 30.353 42.073 22.404 1.00 0.00 C ATOM 226 C LEU A 15 29.463 43.332 22.476 1.00 0.00 C ATOM 227 O LEU A 15 29.593 44.217 21.624 1.00 0.00 O ATOM 228 CB LEU A 15 29.837 41.099 21.324 1.00 0.00 C ATOM 229 CG LEU A 15 30.747 39.885 21.045 1.00 0.00 C ATOM 230 CD1 LEU A 15 30.055 38.946 20.056 1.00 0.00 C ATOM 231 CD2 LEU A 15 32.095 40.295 20.452 1.00 0.00 C ATOM 0 H LEU A 15 29.768 40.608 23.779 1.00 0.00 H new ATOM 0 HA LEU A 15 31.349 42.433 22.147 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.855 40.735 21.625 1.00 0.00 H new ATOM 0 HB3 LEU A 15 29.701 41.652 20.394 1.00 0.00 H new ATOM 0 HG LEU A 15 30.927 39.391 22.000 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.698 38.088 19.858 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.111 38.603 20.480 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.862 39.477 19.124 1.00 0.00 H new ATOM 0 HD21 LEU A 15 32.700 39.406 20.273 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.934 40.819 19.510 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.614 40.953 21.149 1.00 0.00 H new ATOM 243 N GLY A 16 28.600 43.432 23.498 1.00 0.00 N ATOM 244 CA GLY A 16 27.769 44.602 23.815 1.00 0.00 C ATOM 245 C GLY A 16 26.257 44.432 23.608 1.00 0.00 C ATOM 246 O GLY A 16 25.550 45.444 23.543 1.00 0.00 O ATOM 0 H GLY A 16 28.456 42.665 24.155 1.00 0.00 H new ATOM 0 HA2 GLY A 16 27.944 44.876 24.855 1.00 0.00 H new ATOM 0 HA3 GLY A 16 28.107 45.439 23.204 1.00 0.00 H new ATOM 250 N LEU A 17 25.743 43.201 23.471 1.00 0.00 N ATOM 251 CA LEU A 17 24.341 42.939 23.104 1.00 0.00 C ATOM 252 C LEU A 17 23.739 41.662 23.737 1.00 0.00 C ATOM 253 O LEU A 17 24.415 40.924 24.459 1.00 0.00 O ATOM 254 CB LEU A 17 24.198 43.005 21.564 1.00 0.00 C ATOM 255 CG LEU A 17 24.735 41.826 20.743 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.376 42.004 19.267 1.00 0.00 C ATOM 257 CD2 LEU A 17 26.249 41.650 20.814 1.00 0.00 C ATOM 0 H LEU A 17 26.291 42.352 23.612 1.00 0.00 H new ATOM 0 HA LEU A 17 23.728 43.727 23.542 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.139 43.120 21.331 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.701 43.909 21.220 1.00 0.00 H new ATOM 0 HG LEU A 17 24.268 40.944 21.182 1.00 0.00 H new ATOM 0 HD11 LEU A 17 24.763 41.161 18.694 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.292 42.050 19.159 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.817 42.928 18.894 1.00 0.00 H new ATOM 0 HD21 LEU A 17 26.545 40.795 20.206 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.738 42.549 20.438 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.547 41.480 21.849 1.00 0.00 H new ATOM 269 N LEU A 18 22.444 41.432 23.491 1.00 0.00 N ATOM 270 CA LEU A 18 21.644 40.308 24.007 1.00 0.00 C ATOM 271 C LEU A 18 22.049 38.970 23.361 1.00 0.00 C ATOM 272 O LEU A 18 22.631 38.962 22.277 1.00 0.00 O ATOM 273 CB LEU A 18 20.147 40.603 23.768 1.00 0.00 C ATOM 274 CG LEU A 18 19.623 41.918 24.371 1.00 0.00 C ATOM 275 CD1 LEU A 18 18.204 42.179 23.875 1.00 0.00 C ATOM 276 CD2 LEU A 18 19.596 41.867 25.896 1.00 0.00 C ATOM 0 H LEU A 18 21.895 42.054 22.897 1.00 0.00 H new ATOM 0 HA LEU A 18 21.833 40.209 25.076 1.00 0.00 H new ATOM 0 HB2 LEU A 18 19.966 40.620 22.693 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.563 39.779 24.177 1.00 0.00 H new ATOM 0 HG LEU A 18 20.298 42.715 24.057 1.00 0.00 H new ATOM 0 HD11 LEU A 18 17.835 43.111 24.303 1.00 0.00 H new ATOM 0 HD12 LEU A 18 18.207 42.255 22.788 1.00 0.00 H new ATOM 0 HD13 LEU A 18 17.555 41.358 24.179 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.220 42.813 26.285 1.00 0.00 H new ATOM 0 HD22 LEU A 18 18.944 41.056 26.221 1.00 0.00 H new ATOM 0 HD23 LEU A 18 20.604 41.695 26.272 1.00 0.00 H new ATOM 288 N GLY A 19 21.725 37.835 23.995 1.00 0.00 N ATOM 289 CA GLY A 19 22.077 36.488 23.511 1.00 0.00 C ATOM 290 C GLY A 19 20.937 35.467 23.596 1.00 0.00 C ATOM 291 O GLY A 19 20.168 35.462 24.560 1.00 0.00 O ATOM 0 H GLY A 19 21.203 37.824 24.871 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.406 36.562 22.474 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.924 36.118 24.088 1.00 0.00 H new ATOM 295 N LYS A 20 20.835 34.586 22.595 1.00 0.00 N ATOM 296 CA LYS A 20 19.836 33.506 22.501 1.00 0.00 C ATOM 297 C LYS A 20 20.396 32.258 21.813 1.00 0.00 C ATOM 298 O LYS A 20 21.384 32.333 21.088 1.00 0.00 O ATOM 299 CB LYS A 20 18.558 34.011 21.809 1.00 0.00 C ATOM 300 CG LYS A 20 18.763 34.442 20.343 1.00 0.00 C ATOM 301 CD LYS A 20 17.420 34.571 19.617 1.00 0.00 C ATOM 302 CE LYS A 20 16.573 35.728 20.157 1.00 0.00 C ATOM 303 NZ LYS A 20 15.193 35.655 19.637 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.468 34.603 21.796 1.00 0.00 H new ATOM 0 HA LYS A 20 19.577 33.207 23.517 1.00 0.00 H new ATOM 0 HB2 LYS A 20 17.804 33.224 21.843 1.00 0.00 H new ATOM 0 HB3 LYS A 20 18.162 34.856 22.373 1.00 0.00 H new ATOM 0 HG2 LYS A 20 19.291 35.395 20.311 1.00 0.00 H new ATOM 0 HG3 LYS A 20 19.390 33.713 19.830 1.00 0.00 H new ATOM 0 HD2 LYS A 20 17.599 34.721 18.552 1.00 0.00 H new ATOM 0 HD3 LYS A 20 16.864 33.639 19.719 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.558 35.696 21.246 1.00 0.00 H new ATOM 0 HE3 LYS A 20 17.024 36.679 19.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.637 36.448 20.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 15.210 35.709 18.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.759 34.757 19.930 1.00 0.00 H new ATOM 317 N CYS A 21 19.753 31.113 22.014 1.00 0.00 N ATOM 318 CA CYS A 21 20.062 29.879 21.295 1.00 0.00 C ATOM 319 C CYS A 21 19.279 29.747 19.972 1.00 0.00 C ATOM 320 O CYS A 21 18.073 29.991 19.937 1.00 0.00 O ATOM 321 CB CYS A 21 19.818 28.683 22.216 1.00 0.00 C ATOM 322 SG CYS A 21 20.446 27.142 21.517 1.00 0.00 S ATOM 0 H CYS A 21 18.994 31.013 22.688 1.00 0.00 H new ATOM 0 HA CYS A 21 21.114 29.907 21.011 1.00 0.00 H new ATOM 0 HB2 CYS A 21 20.297 28.865 23.178 1.00 0.00 H new ATOM 0 HB3 CYS A 21 18.749 28.585 22.405 1.00 0.00 H new ATOM 327 N ILE A 22 19.946 29.302 18.904 1.00 0.00 N ATOM 328 CA ILE A 22 19.358 28.933 17.598 1.00 0.00 C ATOM 329 C ILE A 22 18.567 27.611 17.691 1.00 0.00 C ATOM 330 O ILE A 22 17.515 27.432 17.071 1.00 0.00 O ATOM 331 CB ILE A 22 20.506 28.798 16.560 1.00 0.00 C ATOM 332 CG1 ILE A 22 21.240 30.141 16.329 1.00 0.00 C ATOM 333 CG2 ILE A 22 20.003 28.248 15.210 1.00 0.00 C ATOM 334 CD1 ILE A 22 22.641 29.960 15.724 1.00 0.00 C ATOM 0 H ILE A 22 20.959 29.181 18.919 1.00 0.00 H new ATOM 0 HA ILE A 22 18.659 29.710 17.290 1.00 0.00 H new ATOM 0 HB ILE A 22 21.211 28.084 16.986 1.00 0.00 H new ATOM 0 HG12 ILE A 22 20.642 30.767 15.667 1.00 0.00 H new ATOM 0 HG13 ILE A 22 21.325 30.671 17.278 1.00 0.00 H new ATOM 0 HG21 ILE A 22 20.839 28.170 14.515 1.00 0.00 H new ATOM 0 HG22 ILE A 22 19.563 27.262 15.360 1.00 0.00 H new ATOM 0 HG23 ILE A 22 19.251 28.922 14.800 1.00 0.00 H new ATOM 0 HD11 ILE A 22 23.106 30.936 15.585 1.00 0.00 H new ATOM 0 HD12 ILE A 22 23.253 29.359 16.397 1.00 0.00 H new ATOM 0 HD13 ILE A 22 22.559 29.457 14.761 1.00 0.00 H new ATOM 346 N GLY A 23 19.103 26.669 18.461 1.00 0.00 N ATOM 347 CA GLY A 23 18.602 25.309 18.666 1.00 0.00 C ATOM 348 C GLY A 23 19.568 24.535 19.565 1.00 0.00 C ATOM 349 O GLY A 23 19.165 24.018 20.604 1.00 0.00 O ATOM 0 H GLY A 23 19.955 26.844 18.994 1.00 0.00 H new ATOM 0 HA2 GLY A 23 17.612 25.340 19.121 1.00 0.00 H new ATOM 0 HA3 GLY A 23 18.496 24.801 17.707 1.00 0.00 H new ATOM 353 N GLU A 24 20.863 24.578 19.229 1.00 0.00 N ATOM 354 CA GLU A 24 21.969 24.087 20.069 1.00 0.00 C ATOM 355 C GLU A 24 23.149 25.073 20.214 1.00 0.00 C ATOM 356 O GLU A 24 24.050 24.816 21.012 1.00 0.00 O ATOM 357 CB GLU A 24 22.472 22.736 19.534 1.00 0.00 C ATOM 358 CG GLU A 24 21.401 21.638 19.612 1.00 0.00 C ATOM 359 CD GLU A 24 21.949 20.239 19.313 1.00 0.00 C ATOM 360 OE1 GLU A 24 23.138 19.958 19.581 1.00 0.00 O ATOM 361 OE2 GLU A 24 21.164 19.376 18.854 1.00 0.00 O1- ATOM 0 H GLU A 24 21.182 24.966 18.341 1.00 0.00 H new ATOM 0 HA GLU A 24 21.555 23.974 21.071 1.00 0.00 H new ATOM 0 HB2 GLU A 24 22.791 22.855 18.499 1.00 0.00 H new ATOM 0 HB3 GLU A 24 23.348 22.426 20.104 1.00 0.00 H new ATOM 0 HG2 GLU A 24 20.957 21.642 20.608 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.603 21.867 18.906 1.00 0.00 H new ATOM 368 N GLU A 25 23.173 26.187 19.475 1.00 0.00 N ATOM 369 CA GLU A 25 24.275 27.168 19.456 1.00 0.00 C ATOM 370 C GLU A 25 23.828 28.611 19.756 1.00 0.00 C ATOM 371 O GLU A 25 22.702 29.005 19.457 1.00 0.00 O ATOM 372 CB GLU A 25 24.963 27.079 18.089 1.00 0.00 C ATOM 373 CG GLU A 25 26.178 27.993 17.867 1.00 0.00 C ATOM 374 CD GLU A 25 27.307 27.711 18.858 1.00 0.00 C ATOM 375 OE1 GLU A 25 27.390 28.378 19.920 1.00 0.00 O ATOM 376 OE2 GLU A 25 28.126 26.810 18.572 1.00 0.00 O1- ATOM 0 H GLU A 25 22.406 26.443 18.853 1.00 0.00 H new ATOM 0 HA GLU A 25 24.967 26.916 20.260 1.00 0.00 H new ATOM 0 HB2 GLU A 25 25.280 26.048 17.934 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.223 27.304 17.321 1.00 0.00 H new ATOM 0 HG2 GLU A 25 26.549 27.860 16.851 1.00 0.00 H new ATOM 0 HG3 GLU A 25 25.868 29.034 17.960 1.00 0.00 H new ATOM 383 N CYS A 26 24.742 29.413 20.307 1.00 0.00 N ATOM 384 CA CYS A 26 24.543 30.818 20.649 1.00 0.00 C ATOM 385 C CYS A 26 24.579 31.774 19.432 1.00 0.00 C ATOM 386 O CYS A 26 25.483 31.696 18.588 1.00 0.00 O ATOM 387 CB CYS A 26 25.621 31.192 21.674 1.00 0.00 C ATOM 388 SG CYS A 26 25.498 32.865 22.350 1.00 0.00 S ATOM 0 H CYS A 26 25.680 29.084 20.536 1.00 0.00 H new ATOM 0 HA CYS A 26 23.540 30.936 21.059 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.577 30.481 22.499 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.599 31.078 21.206 1.00 0.00 H new ATOM 393 N LYS A 27 23.643 32.730 19.407 1.00 0.00 N ATOM 394 CA LYS A 27 23.564 33.888 18.504 1.00 0.00 C ATOM 395 C LYS A 27 23.263 35.150 19.321 1.00 0.00 C ATOM 396 O LYS A 27 22.376 35.133 20.176 1.00 0.00 O ATOM 397 CB LYS A 27 22.460 33.635 17.465 1.00 0.00 C ATOM 398 CG LYS A 27 22.289 34.789 16.460 1.00 0.00 C ATOM 399 CD LYS A 27 21.004 34.670 15.634 1.00 0.00 C ATOM 400 CE LYS A 27 20.997 33.448 14.706 1.00 0.00 C ATOM 401 NZ LYS A 27 20.772 33.835 13.297 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.863 32.715 20.065 1.00 0.00 H new ATOM 0 HA LYS A 27 24.512 34.030 17.985 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.688 32.719 16.920 1.00 0.00 H new ATOM 0 HB3 LYS A 27 21.515 33.471 17.983 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.283 35.736 16.999 1.00 0.00 H new ATOM 0 HG3 LYS A 27 23.147 34.810 15.788 1.00 0.00 H new ATOM 0 HD2 LYS A 27 20.150 34.612 16.308 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.878 35.573 15.037 1.00 0.00 H new ATOM 0 HE2 LYS A 27 21.947 32.920 14.792 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.218 32.755 15.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 20.774 32.984 12.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 19.854 34.317 13.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 21.530 34.477 12.988 1.00 0.00 H new ATOM 415 N CYS A 28 23.950 36.251 19.028 1.00 0.00 N ATOM 416 CA CYS A 28 23.687 37.547 19.657 1.00 0.00 C ATOM 417 C CYS A 28 22.738 38.426 18.819 1.00 0.00 C ATOM 418 O CYS A 28 22.751 38.357 17.586 1.00 0.00 O ATOM 419 CB CYS A 28 25.008 38.243 19.991 1.00 0.00 C ATOM 420 SG CYS A 28 26.286 37.184 20.726 1.00 0.00 S ATOM 0 H CYS A 28 24.708 36.272 18.346 1.00 0.00 H new ATOM 0 HA CYS A 28 23.157 37.373 20.593 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.407 38.684 19.078 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.802 39.064 20.678 1.00 0.00 H new ATOM 425 N VAL A 29 21.918 39.260 19.471 1.00 0.00 N ATOM 426 CA VAL A 29 20.887 40.117 18.840 1.00 0.00 C ATOM 427 C VAL A 29 20.799 41.503 19.510 1.00 0.00 C ATOM 428 O VAL A 29 21.083 41.616 20.705 1.00 0.00 O ATOM 429 CB VAL A 29 19.495 39.438 18.819 1.00 0.00 C ATOM 430 CG1 VAL A 29 19.495 38.133 18.011 1.00 0.00 C ATOM 431 CG2 VAL A 29 18.927 39.147 20.214 1.00 0.00 C ATOM 0 H VAL A 29 21.949 39.366 20.485 1.00 0.00 H new ATOM 0 HA VAL A 29 21.204 40.261 17.807 1.00 0.00 H new ATOM 0 HB VAL A 29 18.850 40.172 18.335 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.497 37.695 18.027 1.00 0.00 H new ATOM 0 HG12 VAL A 29 19.783 38.343 16.981 1.00 0.00 H new ATOM 0 HG13 VAL A 29 20.205 37.433 18.451 1.00 0.00 H new ATOM 0 HG21 VAL A 29 17.951 38.672 20.118 1.00 0.00 H new ATOM 0 HG22 VAL A 29 19.603 38.482 20.751 1.00 0.00 H new ATOM 0 HG23 VAL A 29 18.823 40.081 20.766 1.00 0.00 H new ATOM 441 N PRO A 30 20.455 42.582 18.777 1.00 0.00 N ATOM 442 CA PRO A 30 20.430 43.941 19.325 1.00 0.00 C ATOM 443 C PRO A 30 19.238 44.215 20.262 1.00 0.00 C ATOM 444 O PRO A 30 18.175 43.589 20.156 1.00 0.00 O ATOM 445 CB PRO A 30 20.438 44.875 18.111 1.00 0.00 C ATOM 446 CG PRO A 30 19.766 44.047 17.020 1.00 0.00 C ATOM 447 CD PRO A 30 20.217 42.620 17.338 1.00 0.00 C ATOM 0 HA PRO A 30 21.295 44.102 19.968 1.00 0.00 H new ATOM 0 HB2 PRO A 30 19.891 45.796 18.310 1.00 0.00 H new ATOM 0 HB3 PRO A 30 21.452 45.161 17.831 1.00 0.00 H new ATOM 0 HG2 PRO A 30 18.681 44.143 17.052 1.00 0.00 H new ATOM 0 HG3 PRO A 30 20.084 44.358 16.025 1.00 0.00 H new ATOM 0 HD2 PRO A 30 19.454 41.897 17.050 1.00 0.00 H new ATOM 0 HD3 PRO A 30 21.122 42.365 16.786 1.00 0.00 H new ATOM 455 N ALA A 31 19.416 45.183 21.168 1.00 0.00 N ATOM 456 CA ALA A 31 18.406 45.650 22.128 1.00 0.00 C ATOM 457 C ALA A 31 17.295 46.495 21.472 1.00 0.00 C ATOM 458 O ALA A 31 16.104 46.119 21.588 1.00 0.00 O ATOM 459 CB ALA A 31 19.122 46.409 23.255 1.00 0.00 C ATOM 460 OXT ALA A 31 17.606 47.516 20.820 1.00 0.00 O1- ATOM 0 H ALA A 31 20.301 45.682 21.257 1.00 0.00 H new ATOM 0 HA ALA A 31 17.888 44.784 22.540 1.00 0.00 H new ATOM 0 HB1 ALA A 31 18.388 46.764 23.978 1.00 0.00 H new ATOM 0 HB2 ALA A 31 19.828 45.743 23.751 1.00 0.00 H new ATOM 0 HB3 ALA A 31 19.659 47.260 22.836 1.00 0.00 H new