USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=3 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 -31:sc= 0.318 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+ -177:sc= 0 (180deg=-0.00717) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 21.993 24.327 24.542 1.00 0.00 N ATOM 34 CA CYS A 3 21.994 25.776 24.463 1.00 0.00 C ATOM 35 C CYS A 3 22.532 26.324 25.790 1.00 0.00 C ATOM 36 O CYS A 3 21.812 26.396 26.783 1.00 0.00 O ATOM 37 CB CYS A 3 20.567 26.275 24.180 1.00 0.00 C ATOM 38 SG CYS A 3 20.150 26.322 22.423 1.00 0.00 S ATOM 0 HA CYS A 3 22.631 26.125 23.651 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.857 25.629 24.696 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.451 27.275 24.599 1.00 0.00 H new ATOM 43 N ASN A 4 23.805 26.722 25.807 1.00 0.00 N ATOM 44 CA ASN A 4 24.529 27.217 26.985 1.00 0.00 C ATOM 45 C ASN A 4 24.178 28.691 27.275 1.00 0.00 C ATOM 46 O ASN A 4 25.040 29.545 27.480 1.00 0.00 O ATOM 47 CB ASN A 4 26.033 26.937 26.793 1.00 0.00 C ATOM 48 CG ASN A 4 26.310 25.468 26.516 1.00 0.00 C ATOM 49 OD1 ASN A 4 26.789 25.093 25.454 1.00 0.00 O ATOM 50 ND2 ASN A 4 25.975 24.583 27.423 1.00 0.00 N ATOM 0 H ASN A 4 24.385 26.709 24.968 1.00 0.00 H new ATOM 0 HA ASN A 4 24.219 26.685 27.884 1.00 0.00 H new ATOM 0 HB2 ASN A 4 26.411 27.539 25.967 1.00 0.00 H new ATOM 0 HB3 ASN A 4 26.576 27.246 27.686 1.00 0.00 H new ATOM 0 HD21 ASN A 4 26.114 23.589 27.241 1.00 0.00 H new ATOM 0 HD22 ASN A 4 25.575 24.888 28.310 1.00 0.00 H new ATOM 57 N LEU A 5 22.880 28.991 27.223 1.00 0.00 N ATOM 58 CA LEU A 5 22.272 30.326 27.225 1.00 0.00 C ATOM 59 C LEU A 5 22.791 31.222 28.360 1.00 0.00 C ATOM 60 O LEU A 5 23.044 32.405 28.131 1.00 0.00 O ATOM 61 CB LEU A 5 20.736 30.154 27.284 1.00 0.00 C ATOM 62 CG LEU A 5 19.938 31.083 26.350 1.00 0.00 C ATOM 63 CD1 LEU A 5 18.448 30.804 26.527 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.169 32.566 26.622 1.00 0.00 C ATOM 0 H LEU A 5 22.174 28.257 27.175 1.00 0.00 H new ATOM 0 HA LEU A 5 22.556 30.844 26.309 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.492 29.121 27.038 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.406 30.324 28.309 1.00 0.00 H new ATOM 0 HG LEU A 5 20.283 30.874 25.337 1.00 0.00 H new ATOM 0 HD11 LEU A 5 17.875 31.457 25.869 1.00 0.00 H new ATOM 0 HD12 LEU A 5 18.240 29.764 26.276 1.00 0.00 H new ATOM 0 HD13 LEU A 5 18.163 30.991 27.562 1.00 0.00 H new ATOM 0 HD21 LEU A 5 19.575 33.160 25.927 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.872 32.799 27.644 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.225 32.800 26.489 1.00 0.00 H new ATOM 76 N ARG A 6 23.024 30.680 29.564 1.00 0.00 N ATOM 77 CA ARG A 6 23.527 31.447 30.714 1.00 0.00 C ATOM 78 C ARG A 6 24.941 32.004 30.485 1.00 0.00 C ATOM 79 O ARG A 6 25.211 33.130 30.913 1.00 0.00 O ATOM 80 CB ARG A 6 23.434 30.571 31.979 1.00 0.00 C ATOM 81 CG ARG A 6 23.689 31.294 33.315 1.00 0.00 C ATOM 82 CD ARG A 6 22.604 32.313 33.700 1.00 0.00 C ATOM 83 NE ARG A 6 22.745 33.593 32.976 1.00 0.00 N ATOM 84 CZ ARG A 6 21.864 34.583 32.959 1.00 0.00 C ATOM 85 NH1 ARG A 6 20.740 34.533 33.610 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 22.132 35.666 32.295 1.00 0.00 N ATOM 0 H ARG A 6 22.868 29.693 29.769 1.00 0.00 H new ATOM 0 HA ARG A 6 22.900 32.328 30.847 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.442 30.121 32.015 1.00 0.00 H new ATOM 0 HB3 ARG A 6 24.151 29.755 31.887 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.770 30.550 34.108 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.649 31.807 33.260 1.00 0.00 H new ATOM 0 HD2 ARG A 6 21.622 31.888 33.492 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.650 32.500 34.773 1.00 0.00 H new ATOM 0 HE ARG A 6 23.601 33.728 32.438 1.00 0.00 H new ATOM 0 HH11 ARG A 6 20.507 33.708 34.162 1.00 0.00 H new ATOM 0 HH12 ARG A 6 20.091 35.319 33.568 1.00 0.00 H new ATOM 0 HH21 ARG A 6 23.015 35.750 31.792 1.00 0.00 H new ATOM 0 HH22 ARG A 6 21.459 36.433 32.277 1.00 0.00 H new ATOM 100 N ARG A 7 25.812 31.270 29.778 1.00 0.00 N ATOM 101 CA ARG A 7 27.143 31.727 29.319 1.00 0.00 C ATOM 102 C ARG A 7 27.105 32.481 27.986 1.00 0.00 C ATOM 103 O ARG A 7 27.887 33.417 27.823 1.00 0.00 O ATOM 104 CB ARG A 7 28.110 30.530 29.241 1.00 0.00 C ATOM 105 CG ARG A 7 28.505 30.064 30.648 1.00 0.00 C ATOM 106 CD ARG A 7 29.351 28.786 30.633 1.00 0.00 C ATOM 107 NE ARG A 7 29.531 28.302 32.009 1.00 0.00 N ATOM 108 CZ ARG A 7 29.822 27.074 32.386 1.00 0.00 C ATOM 109 NH1 ARG A 7 30.182 26.126 31.573 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 29.752 26.749 33.638 1.00 0.00 N ATOM 0 H ARG A 7 25.608 30.311 29.498 1.00 0.00 H new ATOM 0 HA ARG A 7 27.501 32.444 30.057 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.639 29.710 28.699 1.00 0.00 H new ATOM 0 HB3 ARG A 7 29.002 30.812 28.681 1.00 0.00 H new ATOM 0 HG2 ARG A 7 29.062 30.858 31.146 1.00 0.00 H new ATOM 0 HG3 ARG A 7 27.603 29.891 31.235 1.00 0.00 H new ATOM 0 HD2 ARG A 7 28.864 28.021 30.028 1.00 0.00 H new ATOM 0 HD3 ARG A 7 30.321 28.984 30.176 1.00 0.00 H new ATOM 0 HE ARG A 7 29.418 28.991 32.752 1.00 0.00 H new ATOM 0 HH11 ARG A 7 30.254 26.312 30.573 1.00 0.00 H new ATOM 0 HH12 ARG A 7 30.393 25.196 31.935 1.00 0.00 H new ATOM 0 HH21 ARG A 7 29.472 27.444 34.330 1.00 0.00 H new ATOM 0 HH22 ARG A 7 29.977 25.798 33.931 1.00 0.00 H new ATOM 124 N CYS A 8 26.189 32.145 27.077 1.00 0.00 N ATOM 125 CA CYS A 8 26.023 32.862 25.803 1.00 0.00 C ATOM 126 C CYS A 8 25.476 34.292 26.001 1.00 0.00 C ATOM 127 O CYS A 8 25.904 35.224 25.329 1.00 0.00 O ATOM 128 CB CYS A 8 25.133 32.044 24.855 1.00 0.00 C ATOM 129 SG CYS A 8 25.806 30.421 24.396 1.00 0.00 S ATOM 0 H CYS A 8 25.539 31.369 27.199 1.00 0.00 H new ATOM 0 HA CYS A 8 27.008 32.974 25.350 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.161 31.899 25.326 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.965 32.623 23.947 1.00 0.00 H new ATOM 134 N GLU A 9 24.588 34.518 26.978 1.00 0.00 N ATOM 135 CA GLU A 9 24.171 35.871 27.390 1.00 0.00 C ATOM 136 C GLU A 9 25.370 36.749 27.774 1.00 0.00 C ATOM 137 O GLU A 9 25.382 37.938 27.458 1.00 0.00 O ATOM 138 CB GLU A 9 23.194 35.773 28.577 1.00 0.00 C ATOM 139 CG GLU A 9 21.743 35.507 28.152 1.00 0.00 C ATOM 140 CD GLU A 9 20.963 36.797 27.857 1.00 0.00 C ATOM 141 OE1 GLU A 9 21.511 37.700 27.187 1.00 0.00 O ATOM 142 OE2 GLU A 9 19.799 36.923 28.324 1.00 0.00 O1- ATOM 0 H GLU A 9 24.137 33.771 27.506 1.00 0.00 H new ATOM 0 HA GLU A 9 23.678 36.341 26.539 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.522 34.975 29.243 1.00 0.00 H new ATOM 0 HB3 GLU A 9 23.233 36.701 29.148 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.739 34.875 27.264 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.234 34.952 28.940 1.00 0.00 H new ATOM 149 N LEU A 10 26.390 36.158 28.405 1.00 0.00 N ATOM 150 CA LEU A 10 27.591 36.817 28.896 1.00 0.00 C ATOM 151 C LEU A 10 28.624 37.013 27.770 1.00 0.00 C ATOM 152 O LEU A 10 29.244 38.074 27.704 1.00 0.00 O ATOM 153 CB LEU A 10 28.065 35.973 30.097 1.00 0.00 C ATOM 154 CG LEU A 10 29.553 36.035 30.438 1.00 0.00 C ATOM 155 CD1 LEU A 10 29.968 37.406 30.977 1.00 0.00 C ATOM 156 CD2 LEU A 10 29.853 34.988 31.512 1.00 0.00 C ATOM 0 H LEU A 10 26.394 35.156 28.594 1.00 0.00 H new ATOM 0 HA LEU A 10 27.413 37.838 29.235 1.00 0.00 H new ATOM 0 HB2 LEU A 10 27.502 36.286 30.976 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.803 34.932 29.905 1.00 0.00 H new ATOM 0 HG LEU A 10 30.112 35.847 29.521 1.00 0.00 H new ATOM 0 HD11 LEU A 10 31.034 37.400 31.205 1.00 0.00 H new ATOM 0 HD12 LEU A 10 29.761 38.170 30.227 1.00 0.00 H new ATOM 0 HD13 LEU A 10 29.405 37.626 31.884 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.913 35.020 31.766 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.260 35.199 32.402 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.601 33.997 31.135 1.00 0.00 H new ATOM 168 N SER A 11 28.778 36.057 26.842 1.00 0.00 N ATOM 169 CA SER A 11 29.669 36.221 25.680 1.00 0.00 C ATOM 170 C SER A 11 29.174 37.336 24.757 1.00 0.00 C ATOM 171 O SER A 11 29.968 38.172 24.319 1.00 0.00 O ATOM 172 CB SER A 11 29.829 34.912 24.892 1.00 0.00 C ATOM 173 OG SER A 11 28.641 34.541 24.231 1.00 0.00 O ATOM 0 H SER A 11 28.296 35.159 26.873 1.00 0.00 H new ATOM 0 HA SER A 11 30.648 36.500 26.069 1.00 0.00 H new ATOM 0 HB2 SER A 11 30.630 35.025 24.161 1.00 0.00 H new ATOM 0 HB3 SER A 11 30.129 34.115 25.572 1.00 0.00 H new ATOM 0 HG SER A 11 27.868 34.853 24.747 1.00 0.00 H new ATOM 179 N CYS A 12 27.866 37.411 24.517 1.00 0.00 N ATOM 180 CA CYS A 12 27.263 38.503 23.752 1.00 0.00 C ATOM 181 C CYS A 12 27.379 39.828 24.525 1.00 0.00 C ATOM 182 O CYS A 12 27.774 40.841 23.945 1.00 0.00 O ATOM 183 CB CYS A 12 25.809 38.157 23.400 1.00 0.00 C ATOM 184 SG CYS A 12 25.579 36.574 22.550 1.00 0.00 S ATOM 0 H CYS A 12 27.194 36.718 24.847 1.00 0.00 H new ATOM 0 HA CYS A 12 27.804 38.633 22.815 1.00 0.00 H new ATOM 0 HB2 CYS A 12 25.222 38.147 24.318 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.405 38.951 22.772 1.00 0.00 H new ATOM 189 N ARG A 13 27.147 39.839 25.848 1.00 0.00 N ATOM 190 CA ARG A 13 27.310 41.041 26.689 1.00 0.00 C ATOM 191 C ARG A 13 28.751 41.557 26.696 1.00 0.00 C ATOM 192 O ARG A 13 28.962 42.767 26.711 1.00 0.00 O ATOM 193 CB ARG A 13 26.791 40.720 28.098 1.00 0.00 C ATOM 194 CG ARG A 13 26.745 41.911 29.067 1.00 0.00 C ATOM 195 CD ARG A 13 26.128 41.478 30.406 1.00 0.00 C ATOM 196 NE ARG A 13 24.708 41.115 30.252 1.00 0.00 N ATOM 197 CZ ARG A 13 23.633 41.765 30.650 1.00 0.00 C ATOM 198 NH1 ARG A 13 23.655 42.878 31.326 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 22.468 41.294 30.340 1.00 0.00 N ATOM 0 H ARG A 13 26.841 39.016 26.367 1.00 0.00 H new ATOM 0 HA ARG A 13 26.723 41.858 26.269 1.00 0.00 H new ATOM 0 HB2 ARG A 13 25.787 40.304 28.012 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.422 39.944 28.532 1.00 0.00 H new ATOM 0 HG2 ARG A 13 27.751 42.297 29.229 1.00 0.00 H new ATOM 0 HG3 ARG A 13 26.159 42.721 28.633 1.00 0.00 H new ATOM 0 HD2 ARG A 13 26.681 40.628 30.805 1.00 0.00 H new ATOM 0 HD3 ARG A 13 26.222 42.287 31.130 1.00 0.00 H new ATOM 0 HE ARG A 13 24.532 40.235 29.768 1.00 0.00 H new ATOM 0 HH11 ARG A 13 24.547 43.302 31.581 1.00 0.00 H new ATOM 0 HH12 ARG A 13 22.780 43.325 31.600 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.394 40.434 29.797 1.00 0.00 H new ATOM 0 HH22 ARG A 13 21.624 41.783 30.639 1.00 0.00 H new ATOM 213 N SER A 14 29.733 40.658 26.605 1.00 0.00 N ATOM 214 CA SER A 14 31.153 41.003 26.449 1.00 0.00 C ATOM 215 C SER A 14 31.455 41.676 25.097 1.00 0.00 C ATOM 216 O SER A 14 32.346 42.525 25.028 1.00 0.00 O ATOM 217 CB SER A 14 32.006 39.742 26.657 1.00 0.00 C ATOM 218 OG SER A 14 33.386 39.996 26.464 1.00 0.00 O ATOM 0 H SER A 14 29.564 39.653 26.638 1.00 0.00 H new ATOM 0 HA SER A 14 31.410 41.741 27.209 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.846 39.358 27.665 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.680 38.966 25.965 1.00 0.00 H new ATOM 0 HG SER A 14 33.894 39.170 26.607 1.00 0.00 H new ATOM 224 N LEU A 15 30.702 41.379 24.028 1.00 0.00 N ATOM 225 CA LEU A 15 30.786 42.124 22.762 1.00 0.00 C ATOM 226 C LEU A 15 30.039 43.468 22.858 1.00 0.00 C ATOM 227 O LEU A 15 30.595 44.515 22.514 1.00 0.00 O ATOM 228 CB LEU A 15 30.235 41.273 21.599 1.00 0.00 C ATOM 229 CG LEU A 15 30.970 39.946 21.336 1.00 0.00 C ATOM 230 CD1 LEU A 15 30.207 39.118 20.301 1.00 0.00 C ATOM 231 CD2 LEU A 15 32.395 40.164 20.828 1.00 0.00 C ATOM 0 H LEU A 15 30.021 40.620 24.015 1.00 0.00 H new ATOM 0 HA LEU A 15 31.836 42.341 22.565 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.186 41.053 21.799 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.267 41.871 20.688 1.00 0.00 H new ATOM 0 HG LEU A 15 31.020 39.419 22.289 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.736 38.182 20.123 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.205 38.904 20.673 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.135 39.678 19.368 1.00 0.00 H new ATOM 0 HD21 LEU A 15 32.872 39.199 20.657 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.366 40.725 19.894 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.964 40.724 21.570 1.00 0.00 H new ATOM 243 N GLY A 16 28.803 43.438 23.370 1.00 0.00 N ATOM 244 CA GLY A 16 27.941 44.609 23.578 1.00 0.00 C ATOM 245 C GLY A 16 26.436 44.389 23.355 1.00 0.00 C ATOM 246 O GLY A 16 25.725 45.386 23.198 1.00 0.00 O ATOM 0 H GLY A 16 28.359 42.567 23.661 1.00 0.00 H new ATOM 0 HA2 GLY A 16 28.088 44.967 24.597 1.00 0.00 H new ATOM 0 HA3 GLY A 16 28.274 45.403 22.910 1.00 0.00 H new ATOM 250 N LEU A 17 25.936 43.145 23.304 1.00 0.00 N ATOM 251 CA LEU A 17 24.530 42.813 22.994 1.00 0.00 C ATOM 252 C LEU A 17 24.016 41.570 23.759 1.00 0.00 C ATOM 253 O LEU A 17 24.750 40.999 24.556 1.00 0.00 O ATOM 254 CB LEU A 17 24.350 42.738 21.462 1.00 0.00 C ATOM 255 CG LEU A 17 24.904 41.513 20.721 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.472 41.559 19.254 1.00 0.00 C ATOM 257 CD2 LEU A 17 26.425 41.409 20.728 1.00 0.00 C ATOM 0 H LEU A 17 26.509 42.320 23.481 1.00 0.00 H new ATOM 0 HA LEU A 17 23.888 43.614 23.361 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.283 42.800 21.250 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.813 43.625 21.029 1.00 0.00 H new ATOM 0 HG LEU A 17 24.502 40.652 21.255 1.00 0.00 H new ATOM 0 HD11 LEU A 17 24.867 40.688 18.731 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.384 41.555 19.195 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.857 42.467 18.790 1.00 0.00 H new ATOM 0 HD21 LEU A 17 26.731 40.516 20.183 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.852 42.290 20.249 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.781 41.346 21.756 1.00 0.00 H new ATOM 269 N LEU A 18 22.753 41.165 23.577 1.00 0.00 N ATOM 270 CA LEU A 18 22.130 40.052 24.321 1.00 0.00 C ATOM 271 C LEU A 18 22.346 38.685 23.644 1.00 0.00 C ATOM 272 O LEU A 18 22.627 38.605 22.449 1.00 0.00 O ATOM 273 CB LEU A 18 20.631 40.340 24.536 1.00 0.00 C ATOM 274 CG LEU A 18 20.327 41.639 25.307 1.00 0.00 C ATOM 275 CD1 LEU A 18 18.819 41.885 25.359 1.00 0.00 C ATOM 276 CD2 LEU A 18 20.872 41.621 26.737 1.00 0.00 C ATOM 0 H LEU A 18 22.124 41.602 22.903 1.00 0.00 H new ATOM 0 HA LEU A 18 22.625 39.988 25.290 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.141 40.388 23.563 1.00 0.00 H new ATOM 0 HB3 LEU A 18 20.188 39.502 25.075 1.00 0.00 H new ATOM 0 HG LEU A 18 20.828 42.442 24.766 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.619 42.806 25.907 1.00 0.00 H new ATOM 0 HD12 LEU A 18 18.430 41.974 24.345 1.00 0.00 H new ATOM 0 HD13 LEU A 18 18.331 41.050 25.863 1.00 0.00 H new ATOM 0 HD21 LEU A 18 20.628 42.561 27.231 1.00 0.00 H new ATOM 0 HD22 LEU A 18 20.422 40.794 27.287 1.00 0.00 H new ATOM 0 HD23 LEU A 18 21.954 41.494 26.712 1.00 0.00 H new ATOM 288 N GLY A 19 22.198 37.594 24.399 1.00 0.00 N ATOM 289 CA GLY A 19 22.362 36.219 23.908 1.00 0.00 C ATOM 290 C GLY A 19 21.059 35.423 23.857 1.00 0.00 C ATOM 291 O GLY A 19 20.251 35.470 24.786 1.00 0.00 O ATOM 0 H GLY A 19 21.956 37.640 25.389 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.798 36.249 22.909 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.071 35.696 24.550 1.00 0.00 H new ATOM 295 N LYS A 20 20.873 34.647 22.782 1.00 0.00 N ATOM 296 CA LYS A 20 19.794 33.664 22.563 1.00 0.00 C ATOM 297 C LYS A 20 20.354 32.427 21.841 1.00 0.00 C ATOM 298 O LYS A 20 21.520 32.427 21.444 1.00 0.00 O ATOM 299 CB LYS A 20 18.639 34.317 21.780 1.00 0.00 C ATOM 300 CG LYS A 20 17.819 35.331 22.589 1.00 0.00 C ATOM 301 CD LYS A 20 16.635 35.856 21.767 1.00 0.00 C ATOM 302 CE LYS A 20 15.911 36.959 22.543 1.00 0.00 C ATOM 303 NZ LYS A 20 14.883 37.645 21.725 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.512 34.689 21.988 1.00 0.00 H new ATOM 0 HA LYS A 20 19.395 33.334 23.522 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.048 34.817 20.902 1.00 0.00 H new ATOM 0 HB3 LYS A 20 17.972 33.534 21.419 1.00 0.00 H new ATOM 0 HG2 LYS A 20 17.453 34.863 23.503 1.00 0.00 H new ATOM 0 HG3 LYS A 20 18.456 36.163 22.890 1.00 0.00 H new ATOM 0 HD2 LYS A 20 16.988 36.243 20.811 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.945 35.042 21.546 1.00 0.00 H new ATOM 0 HE2 LYS A 20 15.440 36.528 23.427 1.00 0.00 H new ATOM 0 HE3 LYS A 20 16.639 37.690 22.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.421 38.383 22.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 15.333 38.080 20.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.172 36.954 21.411 1.00 0.00 H new ATOM 317 N CYS A 21 19.577 31.350 21.708 1.00 0.00 N ATOM 318 CA CYS A 21 20.059 30.085 21.131 1.00 0.00 C ATOM 319 C CYS A 21 18.977 29.264 20.409 1.00 0.00 C ATOM 320 O CYS A 21 17.849 29.146 20.898 1.00 0.00 O ATOM 321 CB CYS A 21 20.743 29.295 22.254 1.00 0.00 C ATOM 322 SG CYS A 21 21.468 27.711 21.766 1.00 0.00 S ATOM 0 H CYS A 21 18.599 31.326 21.995 1.00 0.00 H new ATOM 0 HA CYS A 21 20.769 30.314 20.336 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.528 29.916 22.685 1.00 0.00 H new ATOM 0 HB3 CYS A 21 20.013 29.112 23.042 1.00 0.00 H new ATOM 327 N ILE A 22 19.337 28.680 19.258 1.00 0.00 N ATOM 328 CA ILE A 22 18.453 27.951 18.332 1.00 0.00 C ATOM 329 C ILE A 22 18.891 26.485 18.210 1.00 0.00 C ATOM 330 O ILE A 22 19.971 26.171 17.696 1.00 0.00 O ATOM 331 CB ILE A 22 18.431 28.645 16.949 1.00 0.00 C ATOM 332 CG1 ILE A 22 17.998 30.131 16.998 1.00 0.00 C ATOM 333 CG2 ILE A 22 17.556 27.873 15.946 1.00 0.00 C ATOM 334 CD1 ILE A 22 16.569 30.386 17.496 1.00 0.00 C ATOM 0 H ILE A 22 20.302 28.703 18.929 1.00 0.00 H new ATOM 0 HA ILE A 22 17.440 27.965 18.733 1.00 0.00 H new ATOM 0 HB ILE A 22 19.467 28.633 16.609 1.00 0.00 H new ATOM 0 HG12 ILE A 22 18.691 30.672 17.642 1.00 0.00 H new ATOM 0 HG13 ILE A 22 18.097 30.553 15.998 1.00 0.00 H new ATOM 0 HG21 ILE A 22 17.563 28.388 14.985 1.00 0.00 H new ATOM 0 HG22 ILE A 22 17.950 26.865 15.820 1.00 0.00 H new ATOM 0 HG23 ILE A 22 16.534 27.819 16.321 1.00 0.00 H new ATOM 0 HD11 ILE A 22 16.368 31.457 17.491 1.00 0.00 H new ATOM 0 HD12 ILE A 22 15.860 29.881 16.841 1.00 0.00 H new ATOM 0 HD13 ILE A 22 16.463 30.001 18.510 1.00 0.00 H new ATOM 346 N GLY A 23 18.023 25.582 18.660 1.00 0.00 N ATOM 347 CA GLY A 23 18.248 24.134 18.749 1.00 0.00 C ATOM 348 C GLY A 23 19.294 23.791 19.801 1.00 0.00 C ATOM 349 O GLY A 23 18.969 23.585 20.971 1.00 0.00 O ATOM 0 H GLY A 23 17.096 25.850 18.990 1.00 0.00 H new ATOM 0 HA2 GLY A 23 17.310 23.634 18.992 1.00 0.00 H new ATOM 0 HA3 GLY A 23 18.570 23.755 17.779 1.00 0.00 H new ATOM 353 N GLU A 24 20.560 23.804 19.384 1.00 0.00 N ATOM 354 CA GLU A 24 21.753 23.665 20.230 1.00 0.00 C ATOM 355 C GLU A 24 22.798 24.775 19.975 1.00 0.00 C ATOM 356 O GLU A 24 23.890 24.722 20.548 1.00 0.00 O ATOM 357 CB GLU A 24 22.376 22.268 20.019 1.00 0.00 C ATOM 358 CG GLU A 24 21.454 21.078 20.361 1.00 0.00 C ATOM 359 CD GLU A 24 20.583 20.524 19.222 1.00 0.00 C ATOM 360 OE1 GLU A 24 19.757 19.620 19.498 1.00 0.00 O ATOM 361 OE2 GLU A 24 20.751 20.906 18.034 1.00 0.00 O1- ATOM 0 H GLU A 24 20.797 23.917 18.398 1.00 0.00 H new ATOM 0 HA GLU A 24 21.437 23.774 21.267 1.00 0.00 H new ATOM 0 HB2 GLU A 24 22.685 22.179 18.978 1.00 0.00 H new ATOM 0 HB3 GLU A 24 23.278 22.195 20.627 1.00 0.00 H new ATOM 0 HG2 GLU A 24 22.075 20.266 20.739 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.796 21.382 21.175 1.00 0.00 H new ATOM 368 N GLU A 25 22.491 25.773 19.132 1.00 0.00 N ATOM 369 CA GLU A 25 23.472 26.748 18.606 1.00 0.00 C ATOM 370 C GLU A 25 23.194 28.202 19.067 1.00 0.00 C ATOM 371 O GLU A 25 22.160 28.785 18.734 1.00 0.00 O ATOM 372 CB GLU A 25 23.521 26.666 17.062 1.00 0.00 C ATOM 373 CG GLU A 25 23.409 25.265 16.410 1.00 0.00 C ATOM 374 CD GLU A 25 24.449 24.230 16.859 1.00 0.00 C ATOM 375 OE1 GLU A 25 25.492 24.619 17.404 1.00 0.00 O ATOM 376 OE2 GLU A 25 24.231 22.996 16.657 1.00 0.00 O1- ATOM 0 H GLU A 25 21.544 25.932 18.789 1.00 0.00 H new ATOM 0 HA GLU A 25 24.443 26.477 19.020 1.00 0.00 H new ATOM 0 HB2 GLU A 25 22.715 27.284 16.668 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.458 27.115 16.732 1.00 0.00 H new ATOM 0 HG2 GLU A 25 22.416 24.867 16.619 1.00 0.00 H new ATOM 0 HG3 GLU A 25 23.485 25.382 15.329 1.00 0.00 H new ATOM 383 N CYS A 26 24.110 28.819 19.823 1.00 0.00 N ATOM 384 CA CYS A 26 23.975 30.200 20.321 1.00 0.00 C ATOM 385 C CYS A 26 24.195 31.261 19.229 1.00 0.00 C ATOM 386 O CYS A 26 25.126 31.151 18.423 1.00 0.00 O ATOM 387 CB CYS A 26 24.935 30.443 21.497 1.00 0.00 C ATOM 388 SG CYS A 26 24.465 29.657 23.065 1.00 0.00 S ATOM 0 H CYS A 26 24.979 28.370 20.112 1.00 0.00 H new ATOM 0 HA CYS A 26 22.945 30.307 20.660 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.925 30.086 21.214 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.018 31.518 21.660 1.00 0.00 H new ATOM 393 N LYS A 27 23.376 32.325 19.224 1.00 0.00 N ATOM 394 CA LYS A 27 23.471 33.479 18.318 1.00 0.00 C ATOM 395 C LYS A 27 23.013 34.768 19.009 1.00 0.00 C ATOM 396 O LYS A 27 21.911 34.808 19.561 1.00 0.00 O ATOM 397 CB LYS A 27 22.653 33.230 17.034 1.00 0.00 C ATOM 398 CG LYS A 27 23.169 32.059 16.192 1.00 0.00 C ATOM 399 CD LYS A 27 22.431 31.975 14.852 1.00 0.00 C ATOM 400 CE LYS A 27 22.735 30.658 14.133 1.00 0.00 C ATOM 401 NZ LYS A 27 24.178 30.474 13.842 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.598 32.407 19.878 1.00 0.00 H new ATOM 0 HA LYS A 27 24.518 33.602 18.043 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.615 33.040 17.306 1.00 0.00 H new ATOM 0 HB3 LYS A 27 22.663 34.135 16.426 1.00 0.00 H new ATOM 0 HG2 LYS A 27 24.238 32.178 16.015 1.00 0.00 H new ATOM 0 HG3 LYS A 27 23.038 31.127 16.742 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.357 32.061 15.019 1.00 0.00 H new ATOM 0 HD3 LYS A 27 22.724 32.813 14.220 1.00 0.00 H new ATOM 0 HE2 LYS A 27 22.385 29.827 14.746 1.00 0.00 H new ATOM 0 HE3 LYS A 27 22.175 30.623 13.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 24.315 29.591 13.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.523 31.276 13.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.709 30.427 14.735 1.00 0.00 H new ATOM 415 N CYS A 28 23.842 35.815 18.982 1.00 0.00 N ATOM 416 CA CYS A 28 23.574 37.075 19.682 1.00 0.00 C ATOM 417 C CYS A 28 22.553 37.972 18.957 1.00 0.00 C ATOM 418 O CYS A 28 22.528 38.038 17.724 1.00 0.00 O ATOM 419 CB CYS A 28 24.869 37.857 19.927 1.00 0.00 C ATOM 420 SG CYS A 28 26.236 36.948 20.675 1.00 0.00 S ATOM 0 H CYS A 28 24.724 35.813 18.470 1.00 0.00 H new ATOM 0 HA CYS A 28 23.132 36.792 20.637 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.209 38.259 18.973 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.636 38.708 20.567 1.00 0.00 H new ATOM 425 N VAL A 29 21.775 38.727 19.733 1.00 0.00 N ATOM 426 CA VAL A 29 20.672 39.600 19.287 1.00 0.00 C ATOM 427 C VAL A 29 20.812 41.005 19.897 1.00 0.00 C ATOM 428 O VAL A 29 21.352 41.133 20.999 1.00 0.00 O ATOM 429 CB VAL A 29 19.299 38.969 19.605 1.00 0.00 C ATOM 430 CG1 VAL A 29 19.134 37.606 18.919 1.00 0.00 C ATOM 431 CG2 VAL A 29 19.037 38.803 21.107 1.00 0.00 C ATOM 0 H VAL A 29 21.898 38.752 20.745 1.00 0.00 H new ATOM 0 HA VAL A 29 20.733 39.704 18.204 1.00 0.00 H new ATOM 0 HB VAL A 29 18.566 39.674 19.213 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.157 37.191 19.165 1.00 0.00 H new ATOM 0 HG12 VAL A 29 19.215 37.730 17.839 1.00 0.00 H new ATOM 0 HG13 VAL A 29 19.914 36.928 19.265 1.00 0.00 H new ATOM 0 HG21 VAL A 29 18.055 38.354 21.258 1.00 0.00 H new ATOM 0 HG22 VAL A 29 19.801 38.158 21.541 1.00 0.00 H new ATOM 0 HG23 VAL A 29 19.068 39.779 21.592 1.00 0.00 H new ATOM 441 N PRO A 30 20.381 42.082 19.212 1.00 0.00 N ATOM 442 CA PRO A 30 20.656 43.453 19.649 1.00 0.00 C ATOM 443 C PRO A 30 19.977 43.803 20.978 1.00 0.00 C ATOM 444 O PRO A 30 18.844 43.375 21.239 1.00 0.00 O ATOM 445 CB PRO A 30 20.181 44.353 18.507 1.00 0.00 C ATOM 446 CG PRO A 30 19.117 43.510 17.806 1.00 0.00 C ATOM 447 CD PRO A 30 19.646 42.087 17.958 1.00 0.00 C ATOM 0 HA PRO A 30 21.719 43.588 19.850 1.00 0.00 H new ATOM 0 HB2 PRO A 30 19.769 45.290 18.880 1.00 0.00 H new ATOM 0 HB3 PRO A 30 20.998 44.610 17.833 1.00 0.00 H new ATOM 0 HG2 PRO A 30 18.138 43.628 18.271 1.00 0.00 H new ATOM 0 HG3 PRO A 30 19.007 43.789 16.758 1.00 0.00 H new ATOM 0 HD2 PRO A 30 18.830 41.364 17.978 1.00 0.00 H new ATOM 0 HD3 PRO A 30 20.292 41.816 17.123 1.00 0.00 H new ATOM 455 N ALA A 31 20.652 44.628 21.791 1.00 0.00 N ATOM 456 CA ALA A 31 20.168 45.140 23.078 1.00 0.00 C ATOM 457 C ALA A 31 19.421 46.468 22.900 1.00 0.00 C ATOM 458 O ALA A 31 20.077 47.524 22.770 1.00 0.00 O ATOM 459 CB ALA A 31 21.354 45.245 24.055 1.00 0.00 C ATOM 460 OXT ALA A 31 18.173 46.463 22.827 1.00 0.00 O1- ATOM 0 H ALA A 31 21.585 44.969 21.560 1.00 0.00 H new ATOM 0 HA ALA A 31 19.442 44.447 23.503 1.00 0.00 H new ATOM 0 HB1 ALA A 31 21.003 45.625 25.014 1.00 0.00 H new ATOM 0 HB2 ALA A 31 21.798 44.259 24.196 1.00 0.00 H new ATOM 0 HB3 ALA A 31 22.102 45.925 23.647 1.00 0.00 H new