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= 0.632 K(o=0.63,f=-5.4!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 80:sc= 0.00389 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 20.547 25.311 27.062 1.00 0.00 N ATOM 34 CA CYS A 3 21.617 25.260 26.051 1.00 0.00 C ATOM 35 C CYS A 3 23.009 25.825 26.419 1.00 0.00 C ATOM 36 O CYS A 3 23.796 26.126 25.515 1.00 0.00 O ATOM 37 CB CYS A 3 21.116 25.965 24.781 1.00 0.00 C ATOM 38 SG CYS A 3 19.401 25.753 24.230 1.00 0.00 S ATOM 0 HA CYS A 3 21.806 24.193 25.930 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.280 27.034 24.920 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.760 25.647 23.961 1.00 0.00 H new ATOM 43 N ASN A 4 23.343 25.981 27.703 1.00 0.00 N ATOM 44 CA ASN A 4 24.509 26.761 28.173 1.00 0.00 C ATOM 45 C ASN A 4 24.458 28.234 27.671 1.00 0.00 C ATOM 46 O ASN A 4 25.478 28.858 27.362 1.00 0.00 O ATOM 47 CB ASN A 4 25.835 26.001 27.914 1.00 0.00 C ATOM 48 CG ASN A 4 26.238 25.147 29.097 1.00 0.00 C ATOM 49 OD1 ASN A 4 27.074 25.548 29.897 1.00 0.00 O ATOM 50 ND2 ASN A 4 25.679 23.976 29.276 1.00 0.00 N ATOM 0 H ASN A 4 22.806 25.565 28.464 1.00 0.00 H new ATOM 0 HA ASN A 4 24.463 26.857 29.258 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.725 25.370 27.032 1.00 0.00 H new ATOM 0 HB3 ASN A 4 26.627 26.717 27.697 1.00 0.00 H new ATOM 0 HD21 ASN A 4 25.941 23.403 30.078 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.982 23.637 28.613 1.00 0.00 H new ATOM 57 N LEU A 5 23.246 28.777 27.534 1.00 0.00 N ATOM 58 CA LEU A 5 22.954 30.086 26.957 1.00 0.00 C ATOM 59 C LEU A 5 23.449 31.241 27.829 1.00 0.00 C ATOM 60 O LEU A 5 23.974 32.202 27.273 1.00 0.00 O ATOM 61 CB LEU A 5 21.439 30.194 26.693 1.00 0.00 C ATOM 62 CG LEU A 5 20.944 31.530 26.116 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.633 31.868 24.795 1.00 0.00 C ATOM 64 CD2 LEU A 5 19.435 31.454 25.906 1.00 0.00 C ATOM 0 H LEU A 5 22.403 28.290 27.838 1.00 0.00 H new ATOM 0 HA LEU A 5 23.498 30.171 26.016 1.00 0.00 H new ATOM 0 HB2 LEU A 5 21.153 29.397 26.006 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.914 30.010 27.630 1.00 0.00 H new ATOM 0 HG LEU A 5 21.189 32.320 26.826 1.00 0.00 H new ATOM 0 HD11 LEU A 5 21.255 32.819 24.421 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.709 31.942 24.954 1.00 0.00 H new ATOM 0 HD13 LEU A 5 21.427 31.084 24.066 1.00 0.00 H new ATOM 0 HD21 LEU A 5 19.077 32.399 25.497 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.205 30.647 25.211 1.00 0.00 H new ATOM 0 HD23 LEU A 5 18.944 31.262 26.860 1.00 0.00 H new ATOM 76 N ARG A 6 23.370 31.142 29.162 1.00 0.00 N ATOM 77 CA ARG A 6 23.840 32.188 30.090 1.00 0.00 C ATOM 78 C ARG A 6 25.315 32.498 29.826 1.00 0.00 C ATOM 79 O ARG A 6 25.680 33.664 29.708 1.00 0.00 O ATOM 80 CB ARG A 6 23.604 31.733 31.547 1.00 0.00 C ATOM 81 CG ARG A 6 23.349 32.821 32.606 1.00 0.00 C ATOM 82 CD ARG A 6 24.535 33.743 32.937 1.00 0.00 C ATOM 83 NE ARG A 6 24.579 34.907 32.035 1.00 0.00 N ATOM 84 CZ ARG A 6 24.938 36.142 32.329 1.00 0.00 C ATOM 85 NH1 ARG A 6 25.500 36.497 33.448 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 24.744 37.086 31.463 1.00 0.00 N ATOM 0 H ARG A 6 22.975 30.329 29.634 1.00 0.00 H new ATOM 0 HA ARG A 6 23.275 33.106 29.928 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.751 31.054 31.552 1.00 0.00 H new ATOM 0 HB3 ARG A 6 24.473 31.155 31.863 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.519 33.440 32.267 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.028 32.334 33.526 1.00 0.00 H new ATOM 0 HD2 ARG A 6 24.456 34.084 33.969 1.00 0.00 H new ATOM 0 HD3 ARG A 6 25.467 33.183 32.857 1.00 0.00 H new ATOM 0 HE ARG A 6 24.299 34.738 31.069 1.00 0.00 H new ATOM 0 HH11 ARG A 6 25.690 35.799 34.167 1.00 0.00 H new ATOM 0 HH12 ARG A 6 25.751 37.473 33.606 1.00 0.00 H new ATOM 0 HH21 ARG A 6 24.317 36.872 30.562 1.00 0.00 H new ATOM 0 HH22 ARG A 6 25.019 38.044 31.682 1.00 0.00 H new ATOM 100 N ARG A 7 26.130 31.458 29.623 1.00 0.00 N ATOM 101 CA ARG A 7 27.562 31.544 29.291 1.00 0.00 C ATOM 102 C ARG A 7 27.803 32.080 27.879 1.00 0.00 C ATOM 103 O ARG A 7 28.730 32.865 27.691 1.00 0.00 O ATOM 104 CB ARG A 7 28.209 30.160 29.486 1.00 0.00 C ATOM 105 CG ARG A 7 28.308 29.817 30.980 1.00 0.00 C ATOM 106 CD ARG A 7 28.630 28.341 31.226 1.00 0.00 C ATOM 107 NE ARG A 7 28.498 28.004 32.656 1.00 0.00 N ATOM 108 CZ ARG A 7 27.600 27.215 33.215 1.00 0.00 C ATOM 109 NH1 ARG A 7 26.781 26.462 32.542 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 27.529 27.167 34.507 1.00 0.00 N ATOM 0 H ARG A 7 25.801 30.495 29.687 1.00 0.00 H new ATOM 0 HA ARG A 7 28.029 32.261 29.966 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.620 29.401 28.971 1.00 0.00 H new ATOM 0 HB3 ARG A 7 29.203 30.150 29.038 1.00 0.00 H new ATOM 0 HG2 ARG A 7 29.079 30.435 31.440 1.00 0.00 H new ATOM 0 HG3 ARG A 7 27.366 30.066 31.469 1.00 0.00 H new ATOM 0 HD2 ARG A 7 27.959 27.715 30.638 1.00 0.00 H new ATOM 0 HD3 ARG A 7 29.644 28.125 30.890 1.00 0.00 H new ATOM 0 HE ARG A 7 29.179 28.430 33.285 1.00 0.00 H new ATOM 0 HH11 ARG A 7 26.811 26.460 31.522 1.00 0.00 H new ATOM 0 HH12 ARG A 7 26.109 25.873 33.034 1.00 0.00 H new ATOM 0 HH21 ARG A 7 28.161 27.733 35.074 1.00 0.00 H new ATOM 0 HH22 ARG A 7 26.842 26.563 34.958 1.00 0.00 H new ATOM 124 N CYS A 8 26.958 31.727 26.908 1.00 0.00 N ATOM 125 CA CYS A 8 27.038 32.301 25.558 1.00 0.00 C ATOM 126 C CYS A 8 26.722 33.808 25.576 1.00 0.00 C ATOM 127 O CYS A 8 27.509 34.636 25.119 1.00 0.00 O ATOM 128 CB CYS A 8 26.075 31.557 24.620 1.00 0.00 C ATOM 129 SG CYS A 8 26.012 32.239 22.939 1.00 0.00 S ATOM 0 H CYS A 8 26.209 31.046 27.029 1.00 0.00 H new ATOM 0 HA CYS A 8 28.057 32.182 25.190 1.00 0.00 H new ATOM 0 HB2 CYS A 8 26.373 30.510 24.566 1.00 0.00 H new ATOM 0 HB3 CYS A 8 25.073 31.582 25.049 1.00 0.00 H new ATOM 134 N GLU A 9 25.581 34.189 26.153 1.00 0.00 N ATOM 135 CA GLU A 9 25.088 35.569 26.084 1.00 0.00 C ATOM 136 C GLU A 9 25.862 36.534 26.979 1.00 0.00 C ATOM 137 O GLU A 9 25.924 37.715 26.676 1.00 0.00 O ATOM 138 CB GLU A 9 23.583 35.625 26.346 1.00 0.00 C ATOM 139 CG GLU A 9 23.078 35.179 27.722 1.00 0.00 C ATOM 140 CD GLU A 9 22.307 36.269 28.461 1.00 0.00 C ATOM 141 OE1 GLU A 9 21.214 36.672 27.997 1.00 0.00 O ATOM 142 OE2 GLU A 9 22.776 36.728 29.530 1.00 0.00 O1- ATOM 0 H GLU A 9 24.976 33.557 26.677 1.00 0.00 H new ATOM 0 HA GLU A 9 25.267 35.913 25.065 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.254 36.652 26.185 1.00 0.00 H new ATOM 0 HB3 GLU A 9 23.089 35.010 25.593 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.436 34.307 27.601 1.00 0.00 H new ATOM 0 HG3 GLU A 9 23.927 34.867 28.330 1.00 0.00 H new ATOM 149 N LEU A 10 26.510 36.035 28.025 1.00 0.00 N ATOM 150 CA LEU A 10 27.475 36.746 28.852 1.00 0.00 C ATOM 151 C LEU A 10 28.663 37.248 28.004 1.00 0.00 C ATOM 152 O LEU A 10 29.025 38.422 28.080 1.00 0.00 O ATOM 153 CB LEU A 10 27.886 35.755 29.958 1.00 0.00 C ATOM 154 CG LEU A 10 29.214 36.050 30.641 1.00 0.00 C ATOM 155 CD1 LEU A 10 29.213 37.378 31.400 1.00 0.00 C ATOM 156 CD2 LEU A 10 29.570 34.928 31.612 1.00 0.00 C ATOM 0 H LEU A 10 26.368 35.073 28.334 1.00 0.00 H new ATOM 0 HA LEU A 10 27.057 37.648 29.299 1.00 0.00 H new ATOM 0 HB2 LEU A 10 27.103 35.738 30.716 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.933 34.755 29.527 1.00 0.00 H new ATOM 0 HG LEU A 10 29.957 36.121 29.847 1.00 0.00 H new ATOM 0 HD11 LEU A 10 30.187 37.532 31.865 1.00 0.00 H new ATOM 0 HD12 LEU A 10 29.009 38.194 30.706 1.00 0.00 H new ATOM 0 HD13 LEU A 10 28.442 37.356 32.170 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.522 35.152 32.093 1.00 0.00 H new ATOM 0 HD22 LEU A 10 28.791 34.842 32.370 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.651 33.987 31.067 1.00 0.00 H new ATOM 168 N SER A 11 29.231 36.390 27.147 1.00 0.00 N ATOM 169 CA SER A 11 30.331 36.753 26.235 1.00 0.00 C ATOM 170 C SER A 11 29.914 37.857 25.251 1.00 0.00 C ATOM 171 O SER A 11 30.701 38.754 24.934 1.00 0.00 O ATOM 172 CB SER A 11 30.784 35.497 25.486 1.00 0.00 C ATOM 173 OG SER A 11 31.866 35.764 24.622 1.00 0.00 O ATOM 0 H SER A 11 28.940 35.416 27.064 1.00 0.00 H new ATOM 0 HA SER A 11 31.159 37.152 26.821 1.00 0.00 H new ATOM 0 HB2 SER A 11 31.073 34.730 26.204 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.950 35.096 24.910 1.00 0.00 H new ATOM 0 HG SER A 11 32.129 34.939 24.162 1.00 0.00 H new ATOM 179 N CYS A 12 28.644 37.845 24.834 1.00 0.00 N ATOM 180 CA CYS A 12 28.030 38.877 23.998 1.00 0.00 C ATOM 181 C CYS A 12 27.723 40.170 24.780 1.00 0.00 C ATOM 182 O CYS A 12 28.031 41.260 24.296 1.00 0.00 O ATOM 183 CB CYS A 12 26.784 38.270 23.345 1.00 0.00 C ATOM 184 SG CYS A 12 27.149 36.793 22.361 1.00 0.00 S ATOM 0 H CYS A 12 27.997 37.094 25.077 1.00 0.00 H new ATOM 0 HA CYS A 12 28.732 39.189 23.225 1.00 0.00 H new ATOM 0 HB2 CYS A 12 26.062 38.014 24.121 1.00 0.00 H new ATOM 0 HB3 CYS A 12 26.314 39.018 22.707 1.00 0.00 H new ATOM 189 N ARG A 13 27.207 40.091 26.016 1.00 0.00 N ATOM 190 CA ARG A 13 26.948 41.235 26.900 1.00 0.00 C ATOM 191 C ARG A 13 28.229 41.963 27.288 1.00 0.00 C ATOM 192 O ARG A 13 28.205 43.187 27.374 1.00 0.00 O ATOM 193 CB ARG A 13 26.184 40.731 28.128 1.00 0.00 C ATOM 194 CG ARG A 13 24.718 40.416 27.789 1.00 0.00 C ATOM 195 CD ARG A 13 24.051 39.524 28.841 1.00 0.00 C ATOM 196 NE ARG A 13 23.807 40.230 30.112 1.00 0.00 N ATOM 197 CZ ARG A 13 22.784 40.016 30.928 1.00 0.00 C ATOM 198 NH1 ARG A 13 21.924 39.059 30.739 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 22.581 40.727 31.995 1.00 0.00 N ATOM 0 H ARG A 13 26.951 39.200 26.440 1.00 0.00 H new ATOM 0 HA ARG A 13 26.343 41.970 26.369 1.00 0.00 H new ATOM 0 HB2 ARG A 13 26.669 39.836 28.517 1.00 0.00 H new ATOM 0 HB3 ARG A 13 26.223 41.483 28.916 1.00 0.00 H new ATOM 0 HG2 ARG A 13 24.160 41.348 27.702 1.00 0.00 H new ATOM 0 HG3 ARG A 13 24.671 39.924 26.817 1.00 0.00 H new ATOM 0 HD2 ARG A 13 23.104 39.152 28.449 1.00 0.00 H new ATOM 0 HD3 ARG A 13 24.682 38.655 29.028 1.00 0.00 H new ATOM 0 HE ARG A 13 24.482 40.943 30.387 1.00 0.00 H new ATOM 0 HH11 ARG A 13 22.022 38.436 29.937 1.00 0.00 H new ATOM 0 HH12 ARG A 13 21.152 38.931 31.393 1.00 0.00 H new ATOM 0 HH21 ARG A 13 23.222 41.484 32.233 1.00 0.00 H new ATOM 0 HH22 ARG A 13 21.781 40.528 32.596 1.00 0.00 H new ATOM 213 N SER A 14 29.352 41.248 27.381 1.00 0.00 N ATOM 214 CA SER A 14 30.709 41.821 27.488 1.00 0.00 C ATOM 215 C SER A 14 31.131 42.656 26.251 1.00 0.00 C ATOM 216 O SER A 14 32.198 43.272 26.275 1.00 0.00 O ATOM 217 CB SER A 14 31.736 40.705 27.747 1.00 0.00 C ATOM 218 OG SER A 14 31.614 40.158 29.054 1.00 0.00 O ATOM 0 H SER A 14 29.350 40.228 27.385 1.00 0.00 H new ATOM 0 HA SER A 14 30.684 42.512 28.331 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.604 39.913 27.009 1.00 0.00 H new ATOM 0 HB3 SER A 14 32.743 41.101 27.613 1.00 0.00 H new ATOM 0 HG SER A 14 30.872 39.518 29.073 1.00 0.00 H new ATOM 224 N LEU A 15 30.315 42.712 25.187 1.00 0.00 N ATOM 225 CA LEU A 15 30.431 43.606 24.023 1.00 0.00 C ATOM 226 C LEU A 15 29.167 44.484 23.808 1.00 0.00 C ATOM 227 O LEU A 15 29.149 45.343 22.923 1.00 0.00 O ATOM 228 CB LEU A 15 30.736 42.768 22.762 1.00 0.00 C ATOM 229 CG LEU A 15 32.021 41.919 22.811 1.00 0.00 C ATOM 230 CD1 LEU A 15 32.088 41.010 21.583 1.00 0.00 C ATOM 231 CD2 LEU A 15 33.287 42.777 22.824 1.00 0.00 C ATOM 0 H LEU A 15 29.506 42.096 25.111 1.00 0.00 H new ATOM 0 HA LEU A 15 31.252 44.297 24.217 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.892 42.103 22.578 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.802 43.443 21.909 1.00 0.00 H new ATOM 0 HG LEU A 15 31.979 41.341 23.734 1.00 0.00 H new ATOM 0 HD11 LEU A 15 32.998 40.412 21.622 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.220 40.350 21.571 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.093 41.619 20.679 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.164 42.131 22.859 1.00 0.00 H new ATOM 0 HD22 LEU A 15 33.322 43.388 21.922 1.00 0.00 H new ATOM 0 HD23 LEU A 15 33.279 43.425 23.701 1.00 0.00 H new ATOM 243 N GLY A 16 28.110 44.292 24.609 1.00 0.00 N ATOM 244 CA GLY A 16 26.815 44.982 24.537 1.00 0.00 C ATOM 245 C GLY A 16 25.708 44.272 23.732 1.00 0.00 C ATOM 246 O GLY A 16 24.562 44.735 23.731 1.00 0.00 O ATOM 0 H GLY A 16 28.138 43.612 25.368 1.00 0.00 H new ATOM 0 HA2 GLY A 16 26.453 45.138 25.553 1.00 0.00 H new ATOM 0 HA3 GLY A 16 26.976 45.968 24.101 1.00 0.00 H new ATOM 250 N LEU A 17 26.024 43.165 23.054 1.00 0.00 N ATOM 251 CA LEU A 17 25.099 42.241 22.403 1.00 0.00 C ATOM 252 C LEU A 17 24.226 41.460 23.405 1.00 0.00 C ATOM 253 O LEU A 17 24.622 41.229 24.545 1.00 0.00 O ATOM 254 CB LEU A 17 25.936 41.253 21.575 1.00 0.00 C ATOM 255 CG LEU A 17 26.402 41.746 20.222 1.00 0.00 C ATOM 256 CD1 LEU A 17 27.305 42.978 20.232 1.00 0.00 C ATOM 257 CD2 LEU A 17 27.099 40.624 19.462 1.00 0.00 C ATOM 0 H LEU A 17 26.995 42.874 22.940 1.00 0.00 H new ATOM 0 HA LEU A 17 24.416 42.819 21.781 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.813 40.973 22.159 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.349 40.347 21.426 1.00 0.00 H new ATOM 0 HG LEU A 17 25.485 42.062 19.725 1.00 0.00 H new ATOM 0 HD11 LEU A 17 27.576 43.239 19.209 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.776 43.813 20.692 1.00 0.00 H new ATOM 0 HD13 LEU A 17 28.208 42.762 20.802 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.429 40.993 18.491 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.962 40.280 20.032 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.405 39.796 19.319 1.00 0.00 H new ATOM 269 N LEU A 18 23.076 40.975 22.936 1.00 0.00 N ATOM 270 CA LEU A 18 22.199 40.028 23.639 1.00 0.00 C ATOM 271 C LEU A 18 22.231 38.669 22.926 1.00 0.00 C ATOM 272 O LEU A 18 22.470 38.630 21.720 1.00 0.00 O ATOM 273 CB LEU A 18 20.774 40.606 23.687 1.00 0.00 C ATOM 274 CG LEU A 18 20.659 42.009 24.315 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.190 42.429 24.329 1.00 0.00 C ATOM 276 CD2 LEU A 18 21.169 42.077 25.757 1.00 0.00 C ATOM 0 H LEU A 18 22.712 41.239 22.020 1.00 0.00 H new ATOM 0 HA LEU A 18 22.545 39.877 24.661 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.380 40.646 22.671 1.00 0.00 H new ATOM 0 HB3 LEU A 18 20.139 39.920 24.248 1.00 0.00 H new ATOM 0 HG LEU A 18 21.278 42.669 23.707 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.099 43.421 24.772 1.00 0.00 H new ATOM 0 HD12 LEU A 18 18.808 42.451 23.308 1.00 0.00 H new ATOM 0 HD13 LEU A 18 18.613 41.715 24.917 1.00 0.00 H new ATOM 0 HD21 LEU A 18 21.058 43.093 26.135 1.00 0.00 H new ATOM 0 HD22 LEU A 18 20.592 41.393 26.380 1.00 0.00 H new ATOM 0 HD23 LEU A 18 22.221 41.793 25.785 1.00 0.00 H new ATOM 288 N GLY A 19 22.008 37.551 23.632 1.00 0.00 N ATOM 289 CA GLY A 19 22.046 36.200 23.039 1.00 0.00 C ATOM 290 C GLY A 19 20.752 35.397 23.204 1.00 0.00 C ATOM 291 O GLY A 19 19.982 35.669 24.130 1.00 0.00 O ATOM 0 H GLY A 19 21.796 37.554 24.630 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.270 36.290 21.976 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.865 35.641 23.491 1.00 0.00 H new ATOM 295 N LYS A 20 20.530 34.405 22.329 1.00 0.00 N ATOM 296 CA LYS A 20 19.418 33.435 22.385 1.00 0.00 C ATOM 297 C LYS A 20 19.820 32.054 21.850 1.00 0.00 C ATOM 298 O LYS A 20 20.614 31.948 20.914 1.00 0.00 O ATOM 299 CB LYS A 20 18.169 34.003 21.697 1.00 0.00 C ATOM 300 CG LYS A 20 18.319 34.259 20.186 1.00 0.00 C ATOM 301 CD LYS A 20 17.123 35.057 19.647 1.00 0.00 C ATOM 302 CE LYS A 20 17.187 36.505 20.151 1.00 0.00 C ATOM 303 NZ LYS A 20 16.136 37.382 19.587 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.143 34.247 21.529 1.00 0.00 H new ATOM 0 HA LYS A 20 19.165 33.275 23.433 1.00 0.00 H new ATOM 0 HB2 LYS A 20 17.341 33.312 21.853 1.00 0.00 H new ATOM 0 HB3 LYS A 20 17.898 34.940 22.184 1.00 0.00 H new ATOM 0 HG2 LYS A 20 19.242 34.806 19.995 1.00 0.00 H new ATOM 0 HG3 LYS A 20 18.396 33.309 19.657 1.00 0.00 H new ATOM 0 HD2 LYS A 20 17.127 35.042 18.557 1.00 0.00 H new ATOM 0 HD3 LYS A 20 16.191 34.592 19.969 1.00 0.00 H new ATOM 0 HE2 LYS A 20 17.103 36.505 21.238 1.00 0.00 H new ATOM 0 HE3 LYS A 20 18.164 36.922 19.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 16.242 38.342 19.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 16.228 37.412 18.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.199 37.009 19.841 1.00 0.00 H new ATOM 317 N CYS A 21 19.282 30.994 22.445 1.00 0.00 N ATOM 318 CA CYS A 21 19.428 29.629 21.933 1.00 0.00 C ATOM 319 C CYS A 21 18.481 29.385 20.741 1.00 0.00 C ATOM 320 O CYS A 21 17.261 29.511 20.863 1.00 0.00 O ATOM 321 CB CYS A 21 19.204 28.601 23.054 1.00 0.00 C ATOM 322 SG CYS A 21 19.386 26.869 22.524 1.00 0.00 S ATOM 0 H CYS A 21 18.729 31.054 23.300 1.00 0.00 H new ATOM 0 HA CYS A 21 20.448 29.505 21.570 1.00 0.00 H new ATOM 0 HB2 CYS A 21 19.911 28.799 23.860 1.00 0.00 H new ATOM 0 HB3 CYS A 21 18.204 28.740 23.465 1.00 0.00 H new ATOM 327 N ILE A 22 19.039 28.994 19.591 1.00 0.00 N ATOM 328 CA ILE A 22 18.287 28.573 18.393 1.00 0.00 C ATOM 329 C ILE A 22 17.832 27.100 18.526 1.00 0.00 C ATOM 330 O ILE A 22 16.849 26.670 17.912 1.00 0.00 O ATOM 331 CB ILE A 22 19.161 28.819 17.133 1.00 0.00 C ATOM 332 CG1 ILE A 22 19.793 30.233 17.063 1.00 0.00 C ATOM 333 CG2 ILE A 22 18.350 28.564 15.853 1.00 0.00 C ATOM 334 CD1 ILE A 22 18.800 31.404 17.108 1.00 0.00 C ATOM 0 H ILE A 22 20.050 28.959 19.459 1.00 0.00 H new ATOM 0 HA ILE A 22 17.378 29.166 18.292 1.00 0.00 H new ATOM 0 HB ILE A 22 19.985 28.110 17.214 1.00 0.00 H new ATOM 0 HG12 ILE A 22 20.493 30.341 17.892 1.00 0.00 H new ATOM 0 HG13 ILE A 22 20.374 30.307 16.144 1.00 0.00 H new ATOM 0 HG21 ILE A 22 18.980 28.742 14.982 1.00 0.00 H new ATOM 0 HG22 ILE A 22 18.000 27.532 15.843 1.00 0.00 H new ATOM 0 HG23 ILE A 22 17.493 29.237 15.825 1.00 0.00 H new ATOM 0 HD11 ILE A 22 19.346 32.346 17.053 1.00 0.00 H new ATOM 0 HD12 ILE A 22 18.114 31.332 16.264 1.00 0.00 H new ATOM 0 HD13 ILE A 22 18.235 31.366 18.039 1.00 0.00 H new ATOM 346 N GLY A 23 18.522 26.327 19.372 1.00 0.00 N ATOM 347 CA GLY A 23 18.203 24.949 19.756 1.00 0.00 C ATOM 348 C GLY A 23 19.470 24.105 19.835 1.00 0.00 C ATOM 349 O GLY A 23 19.928 23.734 20.916 1.00 0.00 O ATOM 0 H GLY A 23 19.366 26.667 19.833 1.00 0.00 H new ATOM 0 HA2 GLY A 23 17.695 24.943 20.721 1.00 0.00 H new ATOM 0 HA3 GLY A 23 17.515 24.514 19.031 1.00 0.00 H new ATOM 353 N GLU A 24 20.080 23.867 18.678 1.00 0.00 N ATOM 354 CA GLU A 24 21.360 23.173 18.504 1.00 0.00 C ATOM 355 C GLU A 24 22.573 24.113 18.598 1.00 0.00 C ATOM 356 O GLU A 24 23.695 23.656 18.828 1.00 0.00 O ATOM 357 CB GLU A 24 21.375 22.481 17.131 1.00 0.00 C ATOM 358 CG GLU A 24 20.166 21.591 16.824 1.00 0.00 C ATOM 359 CD GLU A 24 19.939 20.493 17.865 1.00 0.00 C ATOM 360 OE1 GLU A 24 18.802 19.969 17.927 1.00 0.00 O ATOM 361 OE2 GLU A 24 20.886 20.074 18.576 1.00 0.00 O1- ATOM 0 H GLU A 24 19.678 24.166 17.790 1.00 0.00 H new ATOM 0 HA GLU A 24 21.444 22.451 19.316 1.00 0.00 H new ATOM 0 HB2 GLU A 24 21.445 23.247 16.359 1.00 0.00 H new ATOM 0 HB3 GLU A 24 22.278 21.874 17.060 1.00 0.00 H new ATOM 0 HG2 GLU A 24 19.273 22.213 16.762 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.302 21.131 15.845 1.00 0.00 H new ATOM 368 N GLU A 25 22.358 25.417 18.421 1.00 0.00 N ATOM 369 CA GLU A 25 23.365 26.485 18.475 1.00 0.00 C ATOM 370 C GLU A 25 22.845 27.709 19.248 1.00 0.00 C ATOM 371 O GLU A 25 21.636 27.903 19.411 1.00 0.00 O ATOM 372 CB GLU A 25 23.749 26.927 17.048 1.00 0.00 C ATOM 373 CG GLU A 25 24.283 25.831 16.113 1.00 0.00 C ATOM 374 CD GLU A 25 25.597 25.177 16.556 1.00 0.00 C ATOM 375 OE1 GLU A 25 25.882 24.060 16.058 1.00 0.00 O ATOM 376 OE2 GLU A 25 26.407 25.776 17.309 1.00 0.00 O1- ATOM 0 H GLU A 25 21.425 25.780 18.225 1.00 0.00 H new ATOM 0 HA GLU A 25 24.237 26.085 18.992 1.00 0.00 H new ATOM 0 HB2 GLU A 25 22.872 27.376 16.582 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.505 27.709 17.124 1.00 0.00 H new ATOM 0 HG2 GLU A 25 23.523 25.055 16.018 1.00 0.00 H new ATOM 0 HG3 GLU A 25 24.426 26.260 15.121 1.00 0.00 H new ATOM 383 N CYS A 26 23.764 28.574 19.677 1.00 0.00 N ATOM 384 CA CYS A 26 23.479 29.908 20.210 1.00 0.00 C ATOM 385 C CYS A 26 23.700 30.971 19.118 1.00 0.00 C ATOM 386 O CYS A 26 24.553 30.787 18.240 1.00 0.00 O ATOM 387 CB CYS A 26 24.392 30.151 21.421 1.00 0.00 C ATOM 388 SG CYS A 26 24.159 31.751 22.240 1.00 0.00 S ATOM 0 H CYS A 26 24.761 28.359 19.663 1.00 0.00 H new ATOM 0 HA CYS A 26 22.439 29.978 20.528 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.224 29.358 22.150 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.430 30.072 21.097 1.00 0.00 H new ATOM 393 N LYS A 27 22.986 32.101 19.168 1.00 0.00 N ATOM 394 CA LYS A 27 23.250 33.285 18.340 1.00 0.00 C ATOM 395 C LYS A 27 23.101 34.567 19.165 1.00 0.00 C ATOM 396 O LYS A 27 22.245 34.629 20.049 1.00 0.00 O ATOM 397 CB LYS A 27 22.297 33.268 17.142 1.00 0.00 C ATOM 398 CG LYS A 27 22.684 34.309 16.085 1.00 0.00 C ATOM 399 CD LYS A 27 21.736 34.256 14.888 1.00 0.00 C ATOM 400 CE LYS A 27 21.984 33.027 14.006 1.00 0.00 C ATOM 401 NZ LYS A 27 21.503 33.259 12.626 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.192 32.221 19.797 1.00 0.00 H new ATOM 0 HA LYS A 27 24.277 33.263 17.975 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.299 32.276 16.691 1.00 0.00 H new ATOM 0 HB3 LYS A 27 21.280 33.460 17.485 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.662 35.305 16.526 1.00 0.00 H new ATOM 0 HG3 LYS A 27 23.706 34.130 15.751 1.00 0.00 H new ATOM 0 HD2 LYS A 27 20.706 34.244 15.243 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.857 35.160 14.291 1.00 0.00 H new ATOM 0 HE2 LYS A 27 23.049 32.796 13.990 1.00 0.00 H new ATOM 0 HE3 LYS A 27 21.476 32.161 14.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 21.682 32.413 12.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 20.482 33.457 12.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 22.006 34.071 12.215 1.00 0.00 H new ATOM 415 N CYS A 28 23.896 35.587 18.851 1.00 0.00 N ATOM 416 CA CYS A 28 23.804 36.920 19.441 1.00 0.00 C ATOM 417 C CYS A 28 23.419 38.004 18.428 1.00 0.00 C ATOM 418 O CYS A 28 23.651 37.872 17.226 1.00 0.00 O ATOM 419 CB CYS A 28 25.096 37.253 20.188 1.00 0.00 C ATOM 420 SG CYS A 28 25.336 36.221 21.658 1.00 0.00 S ATOM 0 H CYS A 28 24.642 35.507 18.160 1.00 0.00 H new ATOM 0 HA CYS A 28 22.985 36.905 20.160 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.944 37.124 19.515 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.081 38.302 20.484 1.00 0.00 H new ATOM 425 N VAL A 29 22.825 39.085 18.932 1.00 0.00 N ATOM 426 CA VAL A 29 22.243 40.202 18.172 1.00 0.00 C ATOM 427 C VAL A 29 22.479 41.536 18.897 1.00 0.00 C ATOM 428 O VAL A 29 22.656 41.541 20.119 1.00 0.00 O ATOM 429 CB VAL A 29 20.730 39.990 17.936 1.00 0.00 C ATOM 430 CG1 VAL A 29 20.455 38.811 16.999 1.00 0.00 C ATOM 431 CG2 VAL A 29 19.924 39.796 19.228 1.00 0.00 C ATOM 0 H VAL A 29 22.729 39.217 19.939 1.00 0.00 H new ATOM 0 HA VAL A 29 22.741 40.235 17.203 1.00 0.00 H new ATOM 0 HB VAL A 29 20.396 40.917 17.470 1.00 0.00 H new ATOM 0 HG11 VAL A 29 19.380 38.699 16.861 1.00 0.00 H new ATOM 0 HG12 VAL A 29 20.927 38.995 16.034 1.00 0.00 H new ATOM 0 HG13 VAL A 29 20.862 37.898 17.434 1.00 0.00 H new ATOM 0 HG21 VAL A 29 18.872 39.653 18.982 1.00 0.00 H new ATOM 0 HG22 VAL A 29 20.295 38.920 19.760 1.00 0.00 H new ATOM 0 HG23 VAL A 29 20.033 40.677 19.860 1.00 0.00 H new ATOM 441 N PRO A 30 22.478 42.679 18.186 1.00 0.00 N ATOM 442 CA PRO A 30 22.556 43.995 18.814 1.00 0.00 C ATOM 443 C PRO A 30 21.321 44.338 19.661 1.00 0.00 C ATOM 444 O PRO A 30 20.218 43.818 19.450 1.00 0.00 O ATOM 445 CB PRO A 30 22.757 44.988 17.668 1.00 0.00 C ATOM 446 CG PRO A 30 22.086 44.294 16.486 1.00 0.00 C ATOM 447 CD PRO A 30 22.405 42.821 16.736 1.00 0.00 C ATOM 0 HA PRO A 30 23.380 44.028 19.527 1.00 0.00 H new ATOM 0 HB2 PRO A 30 22.296 45.952 17.884 1.00 0.00 H new ATOM 0 HB3 PRO A 30 23.814 45.176 17.478 1.00 0.00 H new ATOM 0 HG2 PRO A 30 21.012 44.478 16.465 1.00 0.00 H new ATOM 0 HG3 PRO A 30 22.487 44.639 15.533 1.00 0.00 H new ATOM 0 HD2 PRO A 30 21.633 42.176 16.317 1.00 0.00 H new ATOM 0 HD3 PRO A 30 23.347 42.538 16.266 1.00 0.00 H new ATOM 455 N ALA A 31 21.519 45.251 20.616 1.00 0.00 N ATOM 456 CA ALA A 31 20.494 45.741 21.543 1.00 0.00 C ATOM 457 C ALA A 31 19.327 46.450 20.836 1.00 0.00 C ATOM 458 O ALA A 31 18.164 46.047 21.066 1.00 0.00 O ATOM 459 CB ALA A 31 21.182 46.645 22.580 1.00 0.00 C ATOM 460 OXT ALA A 31 19.548 47.441 20.099 1.00 0.00 O1- ATOM 0 H ALA A 31 22.429 45.685 20.771 1.00 0.00 H new ATOM 0 HA ALA A 31 20.032 44.889 22.041 1.00 0.00 H new ATOM 0 HB1 ALA A 31 20.439 47.023 23.283 1.00 0.00 H new ATOM 0 HB2 ALA A 31 21.934 46.071 23.121 1.00 0.00 H new ATOM 0 HB3 ALA A 31 21.660 47.482 22.072 1.00 0.00 H new