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= -0.35 X(o=-0.35,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 67:sc= 0.0207 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 20.151 24.612 25.849 1.00 0.00 N ATOM 34 CA CYS A 3 21.209 25.429 25.237 1.00 0.00 C ATOM 35 C CYS A 3 22.167 26.026 26.292 1.00 0.00 C ATOM 36 O CYS A 3 21.767 26.295 27.431 1.00 0.00 O ATOM 37 CB CYS A 3 20.546 26.532 24.389 1.00 0.00 C ATOM 38 SG CYS A 3 21.687 27.506 23.370 1.00 0.00 S ATOM 0 HA CYS A 3 21.824 24.794 24.599 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.804 26.071 23.737 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.010 27.208 25.055 1.00 0.00 H new ATOM 43 N ASN A 4 23.427 26.295 25.921 1.00 0.00 N ATOM 44 CA ASN A 4 24.448 26.962 26.758 1.00 0.00 C ATOM 45 C ASN A 4 24.220 28.493 26.897 1.00 0.00 C ATOM 46 O ASN A 4 25.162 29.284 26.990 1.00 0.00 O ATOM 47 CB ASN A 4 25.864 26.599 26.245 1.00 0.00 C ATOM 48 CG ASN A 4 26.218 25.113 26.201 1.00 0.00 C ATOM 49 OD1 ASN A 4 27.217 24.716 25.624 1.00 0.00 O ATOM 50 ND2 ASN A 4 25.444 24.228 26.787 1.00 0.00 N ATOM 0 H ASN A 4 23.781 26.047 24.997 1.00 0.00 H new ATOM 0 HA ASN A 4 24.351 26.584 27.776 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.976 27.005 25.240 1.00 0.00 H new ATOM 0 HB3 ASN A 4 26.595 27.104 26.877 1.00 0.00 H new ATOM 0 HD21 ASN A 4 25.685 23.237 26.752 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.602 24.531 27.277 1.00 0.00 H new ATOM 57 N LEU A 5 22.950 28.920 26.894 1.00 0.00 N ATOM 58 CA LEU A 5 22.511 30.315 26.803 1.00 0.00 C ATOM 59 C LEU A 5 23.114 31.198 27.906 1.00 0.00 C ATOM 60 O LEU A 5 23.534 32.317 27.618 1.00 0.00 O ATOM 61 CB LEU A 5 20.966 30.325 26.809 1.00 0.00 C ATOM 62 CG LEU A 5 20.297 31.680 26.493 1.00 0.00 C ATOM 63 CD1 LEU A 5 18.909 31.454 25.888 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.082 32.548 27.736 1.00 0.00 C ATOM 0 H LEU A 5 22.166 28.270 26.958 1.00 0.00 H new ATOM 0 HA LEU A 5 22.876 30.754 25.874 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.615 29.591 26.084 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.624 29.993 27.789 1.00 0.00 H new ATOM 0 HG LEU A 5 20.975 32.187 25.806 1.00 0.00 H new ATOM 0 HD11 LEU A 5 18.446 32.416 25.669 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.003 30.879 24.967 1.00 0.00 H new ATOM 0 HD13 LEU A 5 18.288 30.906 26.597 1.00 0.00 H new ATOM 0 HD21 LEU A 5 19.608 33.486 27.447 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.441 32.020 28.442 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.044 32.756 28.205 1.00 0.00 H new ATOM 76 N ARG A 6 23.220 30.692 29.140 1.00 0.00 N ATOM 77 CA ARG A 6 23.726 31.443 30.304 1.00 0.00 C ATOM 78 C ARG A 6 25.189 31.864 30.133 1.00 0.00 C ATOM 79 O ARG A 6 25.525 33.009 30.445 1.00 0.00 O ATOM 80 CB ARG A 6 23.456 30.607 31.572 1.00 0.00 C ATOM 81 CG ARG A 6 23.769 31.290 32.917 1.00 0.00 C ATOM 82 CD ARG A 6 25.239 31.248 33.366 1.00 0.00 C ATOM 83 NE ARG A 6 25.757 29.871 33.463 1.00 0.00 N ATOM 84 CZ ARG A 6 27.004 29.511 33.688 1.00 0.00 C ATOM 85 NH1 ARG A 6 27.968 30.371 33.849 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 27.283 28.243 33.731 1.00 0.00 N ATOM 0 H ARG A 6 22.953 29.734 29.366 1.00 0.00 H new ATOM 0 HA ARG A 6 23.194 32.389 30.400 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.406 30.315 31.572 1.00 0.00 H new ATOM 0 HB3 ARG A 6 24.042 29.690 31.509 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.458 32.333 32.854 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.160 30.822 33.690 1.00 0.00 H new ATOM 0 HD2 ARG A 6 25.848 31.814 32.661 1.00 0.00 H new ATOM 0 HD3 ARG A 6 25.335 31.739 34.335 1.00 0.00 H new ATOM 0 HE ARG A 6 25.079 29.118 33.343 1.00 0.00 H new ATOM 0 HH11 ARG A 6 27.772 31.371 33.803 1.00 0.00 H new ATOM 0 HH12 ARG A 6 28.919 30.045 34.021 1.00 0.00 H new ATOM 0 HH21 ARG A 6 26.544 27.553 33.592 1.00 0.00 H new ATOM 0 HH22 ARG A 6 28.241 27.937 33.904 1.00 0.00 H new ATOM 100 N ARG A 7 26.050 30.994 29.590 1.00 0.00 N ATOM 101 CA ARG A 7 27.445 31.344 29.243 1.00 0.00 C ATOM 102 C ARG A 7 27.544 32.204 27.978 1.00 0.00 C ATOM 103 O ARG A 7 28.369 33.121 27.939 1.00 0.00 O ATOM 104 CB ARG A 7 28.309 30.076 29.124 1.00 0.00 C ATOM 105 CG ARG A 7 28.488 29.400 30.494 1.00 0.00 C ATOM 106 CD ARG A 7 29.586 28.331 30.516 1.00 0.00 C ATOM 107 NE ARG A 7 29.352 27.255 29.539 1.00 0.00 N ATOM 108 CZ ARG A 7 30.073 26.962 28.473 1.00 0.00 C ATOM 109 NH1 ARG A 7 31.074 27.684 28.057 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 29.806 25.904 27.770 1.00 0.00 N ATOM 0 H ARG A 7 25.805 30.027 29.377 1.00 0.00 H new ATOM 0 HA ARG A 7 27.832 31.954 30.059 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.843 29.378 28.428 1.00 0.00 H new ATOM 0 HB3 ARG A 7 29.284 30.334 28.711 1.00 0.00 H new ATOM 0 HG2 ARG A 7 28.721 30.162 31.238 1.00 0.00 H new ATOM 0 HG3 ARG A 7 27.543 28.944 30.790 1.00 0.00 H new ATOM 0 HD2 ARG A 7 30.548 28.800 30.310 1.00 0.00 H new ATOM 0 HD3 ARG A 7 29.649 27.901 31.516 1.00 0.00 H new ATOM 0 HE ARG A 7 28.536 26.666 29.706 1.00 0.00 H new ATOM 0 HH11 ARG A 7 31.339 28.529 28.563 1.00 0.00 H new ATOM 0 HH12 ARG A 7 31.593 27.405 27.225 1.00 0.00 H new ATOM 0 HH21 ARG A 7 29.035 25.293 28.040 1.00 0.00 H new ATOM 0 HH22 ARG A 7 30.367 25.683 26.947 1.00 0.00 H new ATOM 124 N CYS A 8 26.682 31.972 26.987 1.00 0.00 N ATOM 125 CA CYS A 8 26.622 32.799 25.773 1.00 0.00 C ATOM 126 C CYS A 8 26.198 34.250 26.081 1.00 0.00 C ATOM 127 O CYS A 8 26.790 35.194 25.565 1.00 0.00 O ATOM 128 CB CYS A 8 25.671 32.144 24.767 1.00 0.00 C ATOM 129 SG CYS A 8 26.183 30.493 24.221 1.00 0.00 S ATOM 0 H CYS A 8 26.006 31.208 27.000 1.00 0.00 H new ATOM 0 HA CYS A 8 27.622 32.857 25.342 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.679 32.075 25.214 1.00 0.00 H new ATOM 0 HB3 CYS A 8 25.582 32.791 23.894 1.00 0.00 H new ATOM 134 N GLU A 9 25.238 34.456 26.990 1.00 0.00 N ATOM 135 CA GLU A 9 24.796 35.785 27.440 1.00 0.00 C ATOM 136 C GLU A 9 25.913 36.617 28.078 1.00 0.00 C ATOM 137 O GLU A 9 25.929 37.836 27.894 1.00 0.00 O ATOM 138 CB GLU A 9 23.651 35.637 28.456 1.00 0.00 C ATOM 139 CG GLU A 9 22.281 35.553 27.778 1.00 0.00 C ATOM 140 CD GLU A 9 21.146 35.764 28.785 1.00 0.00 C ATOM 141 OE1 GLU A 9 21.217 35.255 29.924 1.00 0.00 O ATOM 142 OE2 GLU A 9 20.185 36.499 28.458 1.00 0.00 O1- ATOM 0 H GLU A 9 24.737 33.692 27.443 1.00 0.00 H new ATOM 0 HA GLU A 9 24.466 36.314 26.546 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.813 34.741 29.055 1.00 0.00 H new ATOM 0 HB3 GLU A 9 23.664 36.485 29.141 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.216 36.305 26.991 1.00 0.00 H new ATOM 0 HG3 GLU A 9 22.169 34.580 27.300 1.00 0.00 H new ATOM 149 N LEU A 10 26.847 35.980 28.788 1.00 0.00 N ATOM 150 CA LEU A 10 28.019 36.600 29.399 1.00 0.00 C ATOM 151 C LEU A 10 29.023 37.025 28.309 1.00 0.00 C ATOM 152 O LEU A 10 29.496 38.162 28.324 1.00 0.00 O ATOM 153 CB LEU A 10 28.548 35.578 30.435 1.00 0.00 C ATOM 154 CG LEU A 10 30.055 35.584 30.702 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.520 36.869 31.385 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.434 34.404 31.596 1.00 0.00 C ATOM 0 H LEU A 10 26.803 34.975 28.958 1.00 0.00 H new ATOM 0 HA LEU A 10 27.800 37.530 29.924 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.035 35.756 31.380 1.00 0.00 H new ATOM 0 HB3 LEU A 10 28.266 34.579 30.102 1.00 0.00 H new ATOM 0 HG LEU A 10 30.544 35.510 29.731 1.00 0.00 H new ATOM 0 HD11 LEU A 10 31.596 36.823 31.552 1.00 0.00 H new ATOM 0 HD12 LEU A 10 30.288 37.723 30.749 1.00 0.00 H new ATOM 0 HD13 LEU A 10 30.009 36.978 32.341 1.00 0.00 H new ATOM 0 HD21 LEU A 10 31.508 34.417 31.780 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.902 34.481 32.544 1.00 0.00 H new ATOM 0 HD23 LEU A 10 30.162 33.471 31.102 1.00 0.00 H new ATOM 168 N SER A 11 29.279 36.156 27.323 1.00 0.00 N ATOM 169 CA SER A 11 30.150 36.456 26.174 1.00 0.00 C ATOM 170 C SER A 11 29.598 37.600 25.314 1.00 0.00 C ATOM 171 O SER A 11 30.323 38.531 24.958 1.00 0.00 O ATOM 172 CB SER A 11 30.331 35.193 25.321 1.00 0.00 C ATOM 173 OG SER A 11 31.132 35.473 24.191 1.00 0.00 O ATOM 0 H SER A 11 28.885 35.216 27.298 1.00 0.00 H new ATOM 0 HA SER A 11 31.115 36.781 26.563 1.00 0.00 H new ATOM 0 HB2 SER A 11 30.794 34.407 25.917 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.358 34.819 25.002 1.00 0.00 H new ATOM 0 HG SER A 11 31.240 34.658 23.657 1.00 0.00 H new ATOM 179 N CYS A 12 28.300 37.579 25.015 1.00 0.00 N ATOM 180 CA CYS A 12 27.651 38.595 24.186 1.00 0.00 C ATOM 181 C CYS A 12 27.461 39.921 24.937 1.00 0.00 C ATOM 182 O CYS A 12 27.551 40.982 24.322 1.00 0.00 O ATOM 183 CB CYS A 12 26.367 38.009 23.595 1.00 0.00 C ATOM 184 SG CYS A 12 26.777 36.694 22.414 1.00 0.00 S ATOM 0 H CYS A 12 27.664 36.852 25.343 1.00 0.00 H new ATOM 0 HA CYS A 12 28.299 38.862 23.351 1.00 0.00 H new ATOM 0 HB2 CYS A 12 25.738 37.612 24.391 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.795 38.792 23.097 1.00 0.00 H new ATOM 189 N ARG A 13 27.333 39.902 26.271 1.00 0.00 N ATOM 190 CA ARG A 13 27.410 41.118 27.096 1.00 0.00 C ATOM 191 C ARG A 13 28.773 41.806 26.948 1.00 0.00 C ATOM 192 O ARG A 13 28.800 43.031 26.824 1.00 0.00 O ATOM 193 CB ARG A 13 27.078 40.756 28.551 1.00 0.00 C ATOM 194 CG ARG A 13 27.181 41.948 29.515 1.00 0.00 C ATOM 195 CD ARG A 13 26.708 41.552 30.916 1.00 0.00 C ATOM 196 NE ARG A 13 27.602 40.574 31.566 1.00 0.00 N ATOM 197 CZ ARG A 13 27.289 39.763 32.561 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.085 39.687 33.053 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 28.194 39.001 33.092 1.00 0.00 N ATOM 0 H ARG A 13 27.174 39.049 26.807 1.00 0.00 H new ATOM 0 HA ARG A 13 26.675 41.845 26.752 1.00 0.00 H new ATOM 0 HB2 ARG A 13 26.068 40.349 28.595 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.754 39.969 28.885 1.00 0.00 H new ATOM 0 HG2 ARG A 13 28.212 42.298 29.559 1.00 0.00 H new ATOM 0 HG3 ARG A 13 26.578 42.777 29.143 1.00 0.00 H new ATOM 0 HD2 ARG A 13 26.640 42.445 31.538 1.00 0.00 H new ATOM 0 HD3 ARG A 13 25.704 41.132 30.851 1.00 0.00 H new ATOM 0 HE ARG A 13 28.557 40.519 31.212 1.00 0.00 H new ATOM 0 HH11 ARG A 13 25.340 40.268 32.669 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.888 39.046 33.822 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.152 39.026 32.742 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.948 38.376 33.860 1.00 0.00 H new ATOM 213 N SER A 14 29.868 41.042 26.836 1.00 0.00 N ATOM 214 CA SER A 14 31.213 41.581 26.539 1.00 0.00 C ATOM 215 C SER A 14 31.336 42.170 25.124 1.00 0.00 C ATOM 216 O SER A 14 32.209 43.006 24.885 1.00 0.00 O ATOM 217 CB SER A 14 32.307 40.515 26.715 1.00 0.00 C ATOM 218 OG SER A 14 32.269 39.932 28.005 1.00 0.00 O ATOM 0 H SER A 14 29.852 40.028 26.948 1.00 0.00 H new ATOM 0 HA SER A 14 31.354 42.386 27.261 1.00 0.00 H new ATOM 0 HB2 SER A 14 32.182 39.738 25.961 1.00 0.00 H new ATOM 0 HB3 SER A 14 33.285 40.967 26.549 1.00 0.00 H new ATOM 0 HG SER A 14 31.447 39.408 28.103 1.00 0.00 H new ATOM 224 N LEU A 15 30.466 41.773 24.189 1.00 0.00 N ATOM 225 CA LEU A 15 30.385 42.308 22.820 1.00 0.00 C ATOM 226 C LEU A 15 29.295 43.393 22.653 1.00 0.00 C ATOM 227 O LEU A 15 29.206 44.015 21.590 1.00 0.00 O ATOM 228 CB LEU A 15 30.196 41.132 21.841 1.00 0.00 C ATOM 229 CG LEU A 15 31.337 40.095 21.830 1.00 0.00 C ATOM 230 CD1 LEU A 15 30.965 38.925 20.916 1.00 0.00 C ATOM 231 CD2 LEU A 15 32.659 40.686 21.342 1.00 0.00 C ATOM 0 H LEU A 15 29.774 41.045 24.368 1.00 0.00 H new ATOM 0 HA LEU A 15 31.319 42.822 22.594 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.265 40.621 22.088 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.082 41.534 20.834 1.00 0.00 H new ATOM 0 HG LEU A 15 31.470 39.761 22.859 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.774 38.195 20.912 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.053 38.453 21.282 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.802 39.292 19.903 1.00 0.00 H new ATOM 0 HD21 LEU A 15 33.429 39.914 21.354 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.537 41.061 20.326 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.956 41.505 21.998 1.00 0.00 H new ATOM 243 N GLY A 16 28.490 43.654 23.688 1.00 0.00 N ATOM 244 CA GLY A 16 27.468 44.704 23.712 1.00 0.00 C ATOM 245 C GLY A 16 26.120 44.344 23.069 1.00 0.00 C ATOM 246 O GLY A 16 25.416 45.255 22.619 1.00 0.00 O ATOM 0 H GLY A 16 28.533 43.124 24.558 1.00 0.00 H new ATOM 0 HA2 GLY A 16 27.290 44.987 24.749 1.00 0.00 H new ATOM 0 HA3 GLY A 16 27.866 45.583 23.206 1.00 0.00 H new ATOM 250 N LEU A 17 25.754 43.058 23.009 1.00 0.00 N ATOM 251 CA LEU A 17 24.479 42.580 22.448 1.00 0.00 C ATOM 252 C LEU A 17 23.807 41.483 23.308 1.00 0.00 C ATOM 253 O LEU A 17 24.400 40.969 24.260 1.00 0.00 O ATOM 254 CB LEU A 17 24.656 42.206 20.959 1.00 0.00 C ATOM 255 CG LEU A 17 25.275 40.835 20.636 1.00 0.00 C ATOM 256 CD1 LEU A 17 25.018 40.486 19.169 1.00 0.00 C ATOM 257 CD2 LEU A 17 26.782 40.801 20.852 1.00 0.00 C ATOM 0 H LEU A 17 26.346 42.303 23.355 1.00 0.00 H new ATOM 0 HA LEU A 17 23.763 43.401 22.483 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.677 42.253 20.483 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.275 42.972 20.492 1.00 0.00 H new ATOM 0 HG LEU A 17 24.807 40.120 21.313 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.458 39.514 18.944 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.944 40.449 18.986 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.469 41.245 18.530 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.162 39.809 20.608 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.259 41.541 20.209 1.00 0.00 H new ATOM 0 HD23 LEU A 17 27.005 41.029 21.894 1.00 0.00 H new ATOM 269 N LEU A 18 22.548 41.158 23.003 1.00 0.00 N ATOM 270 CA LEU A 18 21.711 40.221 23.764 1.00 0.00 C ATOM 271 C LEU A 18 21.983 38.763 23.364 1.00 0.00 C ATOM 272 O LEU A 18 22.205 38.468 22.189 1.00 0.00 O ATOM 273 CB LEU A 18 20.216 40.559 23.560 1.00 0.00 C ATOM 274 CG LEU A 18 19.821 42.033 23.782 1.00 0.00 C ATOM 275 CD1 LEU A 18 18.311 42.190 23.619 1.00 0.00 C ATOM 276 CD2 LEU A 18 20.208 42.546 25.171 1.00 0.00 C ATOM 0 H LEU A 18 22.066 41.551 22.195 1.00 0.00 H new ATOM 0 HA LEU A 18 21.966 40.328 24.818 1.00 0.00 H new ATOM 0 HB2 LEU A 18 19.935 40.277 22.545 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.628 39.940 24.237 1.00 0.00 H new ATOM 0 HG LEU A 18 20.363 42.618 23.040 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.034 43.233 23.776 1.00 0.00 H new ATOM 0 HD12 LEU A 18 18.020 41.885 22.614 1.00 0.00 H new ATOM 0 HD13 LEU A 18 17.799 41.565 24.350 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.906 43.589 25.271 1.00 0.00 H new ATOM 0 HD22 LEU A 18 19.707 41.948 25.932 1.00 0.00 H new ATOM 0 HD23 LEU A 18 21.287 42.467 25.300 1.00 0.00 H new ATOM 288 N GLY A 19 21.938 37.834 24.320 1.00 0.00 N ATOM 289 CA GLY A 19 22.174 36.407 24.066 1.00 0.00 C ATOM 290 C GLY A 19 20.887 35.595 23.944 1.00 0.00 C ATOM 291 O GLY A 19 20.014 35.692 24.803 1.00 0.00 O ATOM 0 H GLY A 19 21.736 38.048 25.297 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.752 36.299 23.148 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.779 35.996 24.874 1.00 0.00 H new ATOM 295 N LYS A 20 20.788 34.766 22.901 1.00 0.00 N ATOM 296 CA LYS A 20 19.680 33.830 22.647 1.00 0.00 C ATOM 297 C LYS A 20 20.148 32.628 21.821 1.00 0.00 C ATOM 298 O LYS A 20 21.268 32.642 21.308 1.00 0.00 O ATOM 299 CB LYS A 20 18.494 34.557 21.989 1.00 0.00 C ATOM 300 CG LYS A 20 18.765 35.089 20.573 1.00 0.00 C ATOM 301 CD LYS A 20 17.444 35.485 19.902 1.00 0.00 C ATOM 302 CE LYS A 20 16.717 34.246 19.364 1.00 0.00 C ATOM 303 NZ LYS A 20 15.319 34.550 18.992 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.506 34.724 22.178 1.00 0.00 H new ATOM 0 HA LYS A 20 19.334 33.440 23.604 1.00 0.00 H new ATOM 0 HB2 LYS A 20 17.646 33.874 21.948 1.00 0.00 H new ATOM 0 HB3 LYS A 20 18.201 35.392 22.625 1.00 0.00 H new ATOM 0 HG2 LYS A 20 19.431 35.950 20.620 1.00 0.00 H new ATOM 0 HG3 LYS A 20 19.270 34.327 19.979 1.00 0.00 H new ATOM 0 HD2 LYS A 20 16.807 36.004 20.619 1.00 0.00 H new ATOM 0 HD3 LYS A 20 17.639 36.181 19.086 1.00 0.00 H new ATOM 0 HE2 LYS A 20 17.249 33.861 18.494 1.00 0.00 H new ATOM 0 HE3 LYS A 20 16.730 33.460 20.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.860 33.689 18.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.804 34.894 19.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.308 35.282 18.253 1.00 0.00 H new ATOM 317 N CYS A 21 19.301 31.615 21.670 1.00 0.00 N ATOM 318 CA CYS A 21 19.566 30.401 20.900 1.00 0.00 C ATOM 319 C CYS A 21 18.537 30.161 19.780 1.00 0.00 C ATOM 320 O CYS A 21 17.432 30.708 19.805 1.00 0.00 O ATOM 321 CB CYS A 21 19.613 29.210 21.868 1.00 0.00 C ATOM 322 SG CYS A 21 20.838 29.352 23.199 1.00 0.00 S ATOM 0 H CYS A 21 18.375 31.616 22.097 1.00 0.00 H new ATOM 0 HA CYS A 21 20.525 30.519 20.396 1.00 0.00 H new ATOM 0 HB2 CYS A 21 18.627 29.085 22.314 1.00 0.00 H new ATOM 0 HB3 CYS A 21 19.822 28.305 21.297 1.00 0.00 H new ATOM 327 N ILE A 22 18.905 29.309 18.818 1.00 0.00 N ATOM 328 CA ILE A 22 18.026 28.730 17.788 1.00 0.00 C ATOM 329 C ILE A 22 18.239 27.212 17.838 1.00 0.00 C ATOM 330 O ILE A 22 19.206 26.658 17.297 1.00 0.00 O ATOM 331 CB ILE A 22 18.280 29.319 16.386 1.00 0.00 C ATOM 332 CG1 ILE A 22 18.127 30.857 16.303 1.00 0.00 C ATOM 333 CG2 ILE A 22 17.373 28.639 15.342 1.00 0.00 C ATOM 334 CD1 ILE A 22 16.698 31.391 16.466 1.00 0.00 C ATOM 0 H ILE A 22 19.869 28.987 18.729 1.00 0.00 H new ATOM 0 HA ILE A 22 16.985 28.978 17.993 1.00 0.00 H new ATOM 0 HB ILE A 22 19.327 29.110 16.167 1.00 0.00 H new ATOM 0 HG12 ILE A 22 18.754 31.309 17.072 1.00 0.00 H new ATOM 0 HG13 ILE A 22 18.513 31.191 15.340 1.00 0.00 H new ATOM 0 HG21 ILE A 22 17.566 29.067 14.358 1.00 0.00 H new ATOM 0 HG22 ILE A 22 17.582 27.570 15.320 1.00 0.00 H new ATOM 0 HG23 ILE A 22 16.328 28.799 15.609 1.00 0.00 H new ATOM 0 HD11 ILE A 22 16.705 32.478 16.391 1.00 0.00 H new ATOM 0 HD12 ILE A 22 16.063 30.978 15.682 1.00 0.00 H new ATOM 0 HD13 ILE A 22 16.309 31.097 17.441 1.00 0.00 H new ATOM 346 N GLY A 23 17.342 26.549 18.556 1.00 0.00 N ATOM 347 CA GLY A 23 17.471 25.152 18.970 1.00 0.00 C ATOM 348 C GLY A 23 18.432 25.048 20.157 1.00 0.00 C ATOM 349 O GLY A 23 18.403 25.881 21.063 1.00 0.00 O ATOM 0 H GLY A 23 16.475 26.980 18.878 1.00 0.00 H new ATOM 0 HA2 GLY A 23 16.495 24.753 19.245 1.00 0.00 H new ATOM 0 HA3 GLY A 23 17.839 24.550 18.139 1.00 0.00 H new ATOM 353 N GLU A 24 19.310 24.049 20.159 1.00 0.00 N ATOM 354 CA GLU A 24 20.364 23.884 21.181 1.00 0.00 C ATOM 355 C GLU A 24 21.579 24.825 21.016 1.00 0.00 C ATOM 356 O GLU A 24 22.552 24.686 21.758 1.00 0.00 O ATOM 357 CB GLU A 24 20.839 22.417 21.195 1.00 0.00 C ATOM 358 CG GLU A 24 21.752 22.075 20.008 1.00 0.00 C ATOM 359 CD GLU A 24 21.938 20.568 19.856 1.00 0.00 C ATOM 360 OE1 GLU A 24 22.838 19.994 20.536 1.00 0.00 O ATOM 361 OE2 GLU A 24 21.193 19.968 19.054 1.00 0.00 O1- ATOM 0 H GLU A 24 19.318 23.318 19.447 1.00 0.00 H new ATOM 0 HA GLU A 24 19.906 24.162 22.130 1.00 0.00 H new ATOM 0 HB2 GLU A 24 21.372 22.221 22.125 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.970 21.759 21.181 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.326 22.484 19.092 1.00 0.00 H new ATOM 0 HG3 GLU A 24 22.723 22.550 20.147 1.00 0.00 H new ATOM 368 N GLU A 25 21.579 25.741 20.041 1.00 0.00 N ATOM 369 CA GLU A 25 22.779 26.493 19.630 1.00 0.00 C ATOM 370 C GLU A 25 22.632 28.021 19.748 1.00 0.00 C ATOM 371 O GLU A 25 21.642 28.592 19.289 1.00 0.00 O ATOM 372 CB GLU A 25 23.145 26.055 18.202 1.00 0.00 C ATOM 373 CG GLU A 25 24.550 26.490 17.767 1.00 0.00 C ATOM 374 CD GLU A 25 24.832 26.030 16.332 1.00 0.00 C ATOM 375 OE1 GLU A 25 25.705 25.145 16.117 1.00 0.00 O ATOM 376 OE2 GLU A 25 24.204 26.561 15.388 1.00 0.00 O1- ATOM 0 H GLU A 25 20.744 25.986 19.509 1.00 0.00 H new ATOM 0 HA GLU A 25 23.588 26.255 20.321 1.00 0.00 H new ATOM 0 HB2 GLU A 25 23.073 24.970 18.134 1.00 0.00 H new ATOM 0 HB3 GLU A 25 22.414 26.467 17.506 1.00 0.00 H new ATOM 0 HG2 GLU A 25 24.638 27.574 17.832 1.00 0.00 H new ATOM 0 HG3 GLU A 25 25.294 26.069 18.443 1.00 0.00 H new ATOM 383 N CYS A 26 23.623 28.689 20.349 1.00 0.00 N ATOM 384 CA CYS A 26 23.629 30.137 20.583 1.00 0.00 C ATOM 385 C CYS A 26 23.814 30.964 19.295 1.00 0.00 C ATOM 386 O CYS A 26 24.674 30.661 18.460 1.00 0.00 O ATOM 387 CB CYS A 26 24.730 30.494 21.588 1.00 0.00 C ATOM 388 SG CYS A 26 24.555 29.777 23.239 1.00 0.00 S ATOM 0 H CYS A 26 24.464 28.226 20.695 1.00 0.00 H new ATOM 0 HA CYS A 26 22.648 30.393 20.982 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.688 30.178 21.175 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.768 31.579 21.686 1.00 0.00 H new ATOM 393 N LYS A 27 23.015 32.034 19.160 1.00 0.00 N ATOM 394 CA LYS A 27 23.037 33.036 18.075 1.00 0.00 C ATOM 395 C LYS A 27 22.559 34.402 18.612 1.00 0.00 C ATOM 396 O LYS A 27 21.376 34.736 18.517 1.00 0.00 O ATOM 397 CB LYS A 27 22.168 32.571 16.881 1.00 0.00 C ATOM 398 CG LYS A 27 22.592 31.228 16.268 1.00 0.00 C ATOM 399 CD LYS A 27 21.852 30.935 14.961 1.00 0.00 C ATOM 400 CE LYS A 27 22.165 29.507 14.513 1.00 0.00 C ATOM 401 NZ LYS A 27 21.621 29.214 13.170 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.290 32.238 19.847 1.00 0.00 H new ATOM 0 HA LYS A 27 24.060 33.144 17.715 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.132 32.494 17.211 1.00 0.00 H new ATOM 0 HB3 LYS A 27 22.200 33.336 16.105 1.00 0.00 H new ATOM 0 HG2 LYS A 27 23.666 31.237 16.082 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.399 30.427 16.981 1.00 0.00 H new ATOM 0 HD2 LYS A 27 20.778 31.057 15.102 1.00 0.00 H new ATOM 0 HD3 LYS A 27 22.155 31.645 14.191 1.00 0.00 H new ATOM 0 HE2 LYS A 27 23.245 29.358 14.507 1.00 0.00 H new ATOM 0 HE3 LYS A 27 21.750 28.802 15.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 21.856 28.236 12.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 20.588 29.331 13.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 22.036 29.869 12.477 1.00 0.00 H new ATOM 415 N CYS A 28 23.461 35.178 19.217 1.00 0.00 N ATOM 416 CA CYS A 28 23.177 36.494 19.827 1.00 0.00 C ATOM 417 C CYS A 28 22.657 37.568 18.837 1.00 0.00 C ATOM 418 O CYS A 28 22.947 37.492 17.638 1.00 0.00 O ATOM 419 CB CYS A 28 24.455 36.979 20.519 1.00 0.00 C ATOM 420 SG CYS A 28 25.001 35.899 21.862 1.00 0.00 S ATOM 0 H CYS A 28 24.441 34.907 19.302 1.00 0.00 H new ATOM 0 HA CYS A 28 22.361 36.354 20.535 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.252 37.057 19.779 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.287 37.981 20.914 1.00 0.00 H new ATOM 425 N VAL A 29 21.900 38.561 19.336 1.00 0.00 N ATOM 426 CA VAL A 29 21.140 39.567 18.545 1.00 0.00 C ATOM 427 C VAL A 29 21.190 40.993 19.153 1.00 0.00 C ATOM 428 O VAL A 29 21.444 41.125 20.352 1.00 0.00 O ATOM 429 CB VAL A 29 19.669 39.133 18.363 1.00 0.00 C ATOM 430 CG1 VAL A 29 19.564 37.789 17.642 1.00 0.00 C ATOM 431 CG2 VAL A 29 18.888 39.062 19.681 1.00 0.00 C ATOM 0 H VAL A 29 21.791 38.697 20.341 1.00 0.00 H new ATOM 0 HA VAL A 29 21.634 39.612 17.574 1.00 0.00 H new ATOM 0 HB VAL A 29 19.216 39.913 17.751 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.514 37.516 17.532 1.00 0.00 H new ATOM 0 HG12 VAL A 29 20.024 37.868 16.657 1.00 0.00 H new ATOM 0 HG13 VAL A 29 20.079 37.024 18.222 1.00 0.00 H new ATOM 0 HG21 VAL A 29 17.863 38.751 19.480 1.00 0.00 H new ATOM 0 HG22 VAL A 29 19.362 38.341 20.346 1.00 0.00 H new ATOM 0 HG23 VAL A 29 18.883 40.044 20.154 1.00 0.00 H new ATOM 441 N PRO A 30 20.976 42.077 18.369 1.00 0.00 N ATOM 442 CA PRO A 30 21.128 43.467 18.833 1.00 0.00 C ATOM 443 C PRO A 30 20.228 43.904 20.002 1.00 0.00 C ATOM 444 O PRO A 30 19.065 43.491 20.094 1.00 0.00 O ATOM 445 CB PRO A 30 20.862 44.356 17.613 1.00 0.00 C ATOM 446 CG PRO A 30 21.207 43.451 16.438 1.00 0.00 C ATOM 447 CD PRO A 30 20.777 42.069 16.922 1.00 0.00 C ATOM 0 HA PRO A 30 22.134 43.560 19.243 1.00 0.00 H new ATOM 0 HB2 PRO A 30 19.824 44.687 17.575 1.00 0.00 H new ATOM 0 HB3 PRO A 30 21.482 45.253 17.626 1.00 0.00 H new ATOM 0 HG2 PRO A 30 20.674 43.745 15.534 1.00 0.00 H new ATOM 0 HG3 PRO A 30 22.271 43.483 16.205 1.00 0.00 H new ATOM 0 HD2 PRO A 30 19.734 41.873 16.671 1.00 0.00 H new ATOM 0 HD3 PRO A 30 21.371 41.286 16.450 1.00 0.00 H new ATOM 455 N ALA A 31 20.765 44.803 20.837 1.00 0.00 N ATOM 456 CA ALA A 31 20.077 45.476 21.949 1.00 0.00 C ATOM 457 C ALA A 31 19.376 46.786 21.541 1.00 0.00 C ATOM 458 O ALA A 31 19.842 47.473 20.606 1.00 0.00 O ATOM 459 CB ALA A 31 21.108 45.710 23.067 1.00 0.00 C ATOM 460 OXT ALA A 31 18.396 47.172 22.222 1.00 0.00 O1- ATOM 0 H ALA A 31 21.738 45.096 20.752 1.00 0.00 H new ATOM 0 HA ALA A 31 19.269 44.832 22.297 1.00 0.00 H new ATOM 0 HB1 ALA A 31 20.626 46.209 23.908 1.00 0.00 H new ATOM 0 HB2 ALA A 31 21.511 44.752 23.396 1.00 0.00 H new ATOM 0 HB3 ALA A 31 21.918 46.335 22.690 1.00 0.00 H new