USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 239 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.411 K(o=-0.41,f=-7.2!) USER MOD Single : A 13 SER OG : rot -110:sc= 0.532 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 160:sc= 0.891 (180deg=0.664) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 33.567 14.322 33.962 1.00 0.00 N ATOM 2 CA GLY A 1 32.162 13.943 33.729 1.00 0.00 C ATOM 3 C GLY A 1 31.256 15.153 33.806 1.00 0.00 C ATOM 4 O GLY A 1 30.968 15.641 34.901 1.00 0.00 O ATOM 0 H1 GLY A 1 34.169 13.476 33.904 1.00 0.00 H new ATOM 0 H2 GLY A 1 33.865 15.009 33.241 1.00 0.00 H new ATOM 0 H3 GLY A 1 33.659 14.749 34.906 1.00 0.00 H new ATOM 0 HA2 GLY A 1 32.065 13.473 32.750 1.00 0.00 H new ATOM 0 HA3 GLY A 1 31.853 13.205 34.469 1.00 0.00 H new ATOM 10 N SER A 2 30.838 15.675 32.655 1.00 0.00 N ATOM 11 CA SER A 2 29.945 16.831 32.507 1.00 0.00 C ATOM 12 C SER A 2 29.384 16.895 31.070 1.00 0.00 C ATOM 13 O SER A 2 30.055 16.457 30.135 1.00 0.00 O ATOM 14 CB SER A 2 30.696 18.127 32.846 1.00 0.00 C ATOM 15 OG SER A 2 31.783 18.371 31.970 1.00 0.00 O ATOM 0 H SER A 2 31.124 15.288 31.756 1.00 0.00 H new ATOM 0 HA SER A 2 29.111 16.720 33.200 1.00 0.00 H new ATOM 0 HB2 SER A 2 30.003 18.967 32.802 1.00 0.00 H new ATOM 0 HB3 SER A 2 31.065 18.072 33.870 1.00 0.00 H new ATOM 0 HG SER A 2 32.227 19.206 32.225 1.00 0.00 H new ATOM 21 N ALA A 3 28.188 17.426 30.802 1.00 0.00 N ATOM 22 CA ALA A 3 27.266 18.136 31.701 1.00 0.00 C ATOM 23 C ALA A 3 25.803 17.645 31.560 1.00 0.00 C ATOM 24 O ALA A 3 24.871 18.442 31.696 1.00 0.00 O ATOM 25 CB ALA A 3 27.418 19.645 31.441 1.00 0.00 C ATOM 0 H ALA A 3 27.801 17.365 29.860 1.00 0.00 H new ATOM 0 HA ALA A 3 27.526 17.921 32.737 1.00 0.00 H new ATOM 0 HB1 ALA A 3 26.744 20.197 32.096 1.00 0.00 H new ATOM 0 HB2 ALA A 3 28.446 19.947 31.641 1.00 0.00 H new ATOM 0 HB3 ALA A 3 27.172 19.862 30.401 1.00 0.00 H new ATOM 31 N PHE A 4 25.622 16.357 31.234 1.00 0.00 N ATOM 32 CA PHE A 4 24.386 15.694 30.775 1.00 0.00 C ATOM 33 C PHE A 4 23.636 16.417 29.636 1.00 0.00 C ATOM 34 O PHE A 4 23.112 17.522 29.796 1.00 0.00 O ATOM 35 CB PHE A 4 23.456 15.364 31.953 1.00 0.00 C ATOM 36 CG PHE A 4 22.244 14.558 31.515 1.00 0.00 C ATOM 37 CD1 PHE A 4 22.348 13.164 31.341 1.00 0.00 C ATOM 38 CD2 PHE A 4 21.035 15.209 31.204 1.00 0.00 C ATOM 39 CE1 PHE A 4 21.253 12.428 30.854 1.00 0.00 C ATOM 40 CE2 PHE A 4 19.942 14.472 30.713 1.00 0.00 C ATOM 41 CZ PHE A 4 20.049 13.083 30.538 1.00 0.00 C ATOM 0 H PHE A 4 26.397 15.696 31.288 1.00 0.00 H new ATOM 0 HA PHE A 4 24.723 14.761 30.324 1.00 0.00 H new ATOM 0 HB2 PHE A 4 24.010 14.804 32.706 1.00 0.00 H new ATOM 0 HB3 PHE A 4 23.125 16.290 32.423 1.00 0.00 H new ATOM 0 HD1 PHE A 4 23.272 12.659 31.582 1.00 0.00 H new ATOM 0 HD2 PHE A 4 20.947 16.276 31.343 1.00 0.00 H new ATOM 0 HE1 PHE A 4 21.337 11.359 30.723 1.00 0.00 H new ATOM 0 HE2 PHE A 4 19.018 14.976 30.470 1.00 0.00 H new ATOM 0 HZ PHE A 4 19.209 12.519 30.162 1.00 0.00 H new ATOM 51 N CYS A 5 23.504 15.762 28.478 1.00 0.00 N ATOM 52 CA CYS A 5 22.828 16.370 27.333 1.00 0.00 C ATOM 53 C CYS A 5 21.322 16.068 27.325 1.00 0.00 C ATOM 54 O CYS A 5 20.893 14.915 27.210 1.00 0.00 O ATOM 55 CB CYS A 5 23.530 15.984 26.032 1.00 0.00 C ATOM 56 SG CYS A 5 22.953 16.924 24.592 1.00 0.00 S ATOM 0 H CYS A 5 23.854 14.819 28.312 1.00 0.00 H new ATOM 0 HA CYS A 5 22.901 17.454 27.425 1.00 0.00 H new ATOM 0 HB2 CYS A 5 24.603 16.136 26.149 1.00 0.00 H new ATOM 0 HB3 CYS A 5 23.376 14.921 25.847 1.00 0.00 H new ATOM 61 N ASN A 6 20.525 17.132 27.391 1.00 0.00 N ATOM 62 CA ASN A 6 19.085 17.164 27.161 1.00 0.00 C ATOM 63 C ASN A 6 18.854 17.676 25.730 1.00 0.00 C ATOM 64 O ASN A 6 19.259 18.792 25.399 1.00 0.00 O ATOM 65 CB ASN A 6 18.469 18.054 28.262 1.00 0.00 C ATOM 66 CG ASN A 6 16.997 18.387 28.110 1.00 0.00 C ATOM 67 OD1 ASN A 6 16.416 18.331 27.037 1.00 0.00 O ATOM 68 ND2 ASN A 6 16.360 18.805 29.171 1.00 0.00 N ATOM 0 H ASN A 6 20.894 18.055 27.622 1.00 0.00 H new ATOM 0 HA ASN A 6 18.604 16.188 27.227 1.00 0.00 H new ATOM 0 HB2 ASN A 6 18.610 17.558 29.222 1.00 0.00 H new ATOM 0 HB3 ASN A 6 19.029 18.988 28.300 1.00 0.00 H new ATOM 0 HD21 ASN A 6 15.381 19.083 29.102 1.00 0.00 H new ATOM 0 HD22 ASN A 6 16.841 18.853 30.069 1.00 0.00 H new ATOM 75 N LEU A 7 18.214 16.872 24.878 1.00 0.00 N ATOM 76 CA LEU A 7 18.016 17.192 23.461 1.00 0.00 C ATOM 77 C LEU A 7 17.164 18.447 23.256 1.00 0.00 C ATOM 78 O LEU A 7 17.500 19.231 22.382 1.00 0.00 O ATOM 79 CB LEU A 7 17.427 15.963 22.746 1.00 0.00 C ATOM 80 CG LEU A 7 17.350 16.074 21.211 1.00 0.00 C ATOM 81 CD1 LEU A 7 18.730 16.212 20.561 1.00 0.00 C ATOM 82 CD2 LEU A 7 16.684 14.814 20.655 1.00 0.00 C ATOM 0 H LEU A 7 17.816 15.974 25.153 1.00 0.00 H new ATOM 0 HA LEU A 7 18.983 17.429 23.018 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.028 15.091 23.002 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.424 15.783 23.133 1.00 0.00 H new ATOM 0 HG LEU A 7 16.776 16.971 20.979 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.617 16.286 19.479 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.221 17.109 20.937 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.335 15.338 20.803 1.00 0.00 H new ATOM 0 HD21 LEU A 7 16.625 14.883 19.569 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.272 13.939 20.932 1.00 0.00 H new ATOM 0 HD23 LEU A 7 15.680 14.721 21.068 1.00 0.00 H new ATOM 94 N ALA A 8 16.153 18.715 24.089 1.00 0.00 N ATOM 95 CA ALA A 8 15.395 19.970 24.024 1.00 0.00 C ATOM 96 C ALA A 8 16.262 21.185 24.385 1.00 0.00 C ATOM 97 O ALA A 8 16.256 22.184 23.662 1.00 0.00 O ATOM 98 CB ALA A 8 14.186 19.890 24.957 1.00 0.00 C ATOM 0 H ALA A 8 15.839 18.076 24.820 1.00 0.00 H new ATOM 0 HA ALA A 8 15.059 20.104 22.996 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.625 20.823 24.907 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.544 19.064 24.651 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.526 19.726 25.980 1.00 0.00 H new ATOM 104 N ARG A 9 17.054 21.095 25.466 1.00 0.00 N ATOM 105 CA ARG A 9 17.982 22.143 25.887 1.00 0.00 C ATOM 106 C ARG A 9 19.027 22.431 24.809 1.00 0.00 C ATOM 107 O ARG A 9 19.257 23.584 24.472 1.00 0.00 O ATOM 108 CB ARG A 9 18.601 21.660 27.205 1.00 0.00 C ATOM 109 CG ARG A 9 19.077 22.772 28.135 1.00 0.00 C ATOM 110 CD ARG A 9 20.374 23.478 27.715 1.00 0.00 C ATOM 111 NE ARG A 9 21.530 22.558 27.676 1.00 0.00 N ATOM 112 CZ ARG A 9 22.702 22.801 27.117 1.00 0.00 C ATOM 113 NH1 ARG A 9 22.920 23.835 26.353 1.00 0.00 N ATOM 114 NH2 ARG A 9 23.691 21.983 27.329 1.00 0.00 N ATOM 0 H ARG A 9 17.063 20.278 26.077 1.00 0.00 H new ATOM 0 HA ARG A 9 17.472 23.094 26.038 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.866 21.053 27.734 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.446 21.010 26.976 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.287 23.519 28.213 1.00 0.00 H new ATOM 0 HG3 ARG A 9 19.219 22.352 29.131 1.00 0.00 H new ATOM 0 HD2 ARG A 9 20.238 23.927 26.731 1.00 0.00 H new ATOM 0 HD3 ARG A 9 20.583 24.291 28.410 1.00 0.00 H new ATOM 0 HE ARG A 9 21.412 21.649 28.123 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.168 24.498 26.165 1.00 0.00 H new ATOM 0 HH12 ARG A 9 23.843 23.981 25.943 1.00 0.00 H new ATOM 0 HH21 ARG A 9 23.557 21.164 27.922 1.00 0.00 H new ATOM 0 HH22 ARG A 9 24.600 22.161 26.902 1.00 0.00 H new ATOM 128 N CYS A 10 19.596 21.385 24.218 1.00 0.00 N ATOM 129 CA CYS A 10 20.592 21.466 23.159 1.00 0.00 C ATOM 130 C CYS A 10 19.975 22.003 21.869 1.00 0.00 C ATOM 131 O CYS A 10 20.545 22.892 21.247 1.00 0.00 O ATOM 132 CB CYS A 10 21.192 20.074 22.933 1.00 0.00 C ATOM 133 SG CYS A 10 22.635 20.034 21.837 1.00 0.00 S ATOM 0 H CYS A 10 19.367 20.424 24.474 1.00 0.00 H new ATOM 0 HA CYS A 10 21.379 22.158 23.458 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.476 19.655 23.899 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.421 19.425 22.518 1.00 0.00 H new ATOM 138 N GLU A 11 18.782 21.526 21.499 1.00 0.00 N ATOM 139 CA GLU A 11 18.035 22.004 20.338 1.00 0.00 C ATOM 140 C GLU A 11 17.857 23.520 20.402 1.00 0.00 C ATOM 141 O GLU A 11 18.228 24.220 19.465 1.00 0.00 O ATOM 142 CB GLU A 11 16.655 21.333 20.239 1.00 0.00 C ATOM 143 CG GLU A 11 16.700 20.009 19.464 1.00 0.00 C ATOM 144 CD GLU A 11 16.633 20.266 17.959 1.00 0.00 C ATOM 145 OE1 GLU A 11 17.632 20.736 17.375 1.00 0.00 O ATOM 146 OE2 GLU A 11 15.551 20.090 17.348 1.00 0.00 O ATOM 0 H GLU A 11 18.303 20.784 22.009 1.00 0.00 H new ATOM 0 HA GLU A 11 18.612 21.741 19.451 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.271 21.150 21.242 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.958 22.013 19.750 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.616 19.470 19.706 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.867 19.375 19.768 1.00 0.00 H new ATOM 153 N LEU A 12 17.341 24.025 21.526 1.00 0.00 N ATOM 154 CA LEU A 12 17.031 25.439 21.731 1.00 0.00 C ATOM 155 C LEU A 12 18.277 26.311 21.966 1.00 0.00 C ATOM 156 O LEU A 12 18.328 27.422 21.434 1.00 0.00 O ATOM 157 CB LEU A 12 16.054 25.550 22.912 1.00 0.00 C ATOM 158 CG LEU A 12 14.636 25.005 22.637 1.00 0.00 C ATOM 159 CD1 LEU A 12 13.783 25.145 23.900 1.00 0.00 C ATOM 160 CD2 LEU A 12 13.929 25.746 21.502 1.00 0.00 C ATOM 0 H LEU A 12 17.123 23.446 22.337 1.00 0.00 H new ATOM 0 HA LEU A 12 16.579 25.823 20.817 1.00 0.00 H new ATOM 0 HB2 LEU A 12 16.474 25.015 23.764 1.00 0.00 H new ATOM 0 HB3 LEU A 12 15.975 26.598 23.202 1.00 0.00 H new ATOM 0 HG LEU A 12 14.750 23.961 22.344 1.00 0.00 H new ATOM 0 HD11 LEU A 12 12.781 24.761 23.707 1.00 0.00 H new ATOM 0 HD12 LEU A 12 14.239 24.578 24.712 1.00 0.00 H new ATOM 0 HD13 LEU A 12 13.720 26.196 24.182 1.00 0.00 H new ATOM 0 HD21 LEU A 12 12.937 25.321 21.353 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.837 26.801 21.758 1.00 0.00 H new ATOM 0 HD23 LEU A 12 14.509 25.645 20.585 1.00 0.00 H new ATOM 172 N SER A 13 19.288 25.816 22.688 1.00 0.00 N ATOM 173 CA SER A 13 20.603 26.476 22.814 1.00 0.00 C ATOM 174 C SER A 13 21.278 26.631 21.447 1.00 0.00 C ATOM 175 O SER A 13 21.818 27.700 21.152 1.00 0.00 O ATOM 176 CB SER A 13 21.551 25.695 23.738 1.00 0.00 C ATOM 177 OG SER A 13 21.228 25.881 25.105 1.00 0.00 O ATOM 0 H SER A 13 19.222 24.940 23.207 1.00 0.00 H new ATOM 0 HA SER A 13 20.411 27.458 23.247 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.502 24.634 23.495 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.577 26.016 23.560 1.00 0.00 H new ATOM 0 HG SER A 13 21.926 26.418 25.536 1.00 0.00 H new ATOM 183 N CYS A 14 21.195 25.606 20.588 1.00 0.00 N ATOM 184 CA CYS A 14 21.647 25.718 19.192 1.00 0.00 C ATOM 185 C CYS A 14 20.712 26.598 18.333 1.00 0.00 C ATOM 186 O CYS A 14 21.185 27.340 17.466 1.00 0.00 O ATOM 187 CB CYS A 14 21.831 24.309 18.603 1.00 0.00 C ATOM 188 SG CYS A 14 23.113 23.317 19.420 1.00 0.00 S ATOM 0 H CYS A 14 20.820 24.690 20.834 1.00 0.00 H new ATOM 0 HA CYS A 14 22.609 26.231 19.180 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.882 23.776 18.664 1.00 0.00 H new ATOM 0 HB3 CYS A 14 22.078 24.400 17.545 1.00 0.00 H new ATOM 193 N ARG A 15 19.395 26.605 18.599 1.00 0.00 N ATOM 194 CA ARG A 15 18.407 27.428 17.877 1.00 0.00 C ATOM 195 C ARG A 15 18.692 28.922 18.003 1.00 0.00 C ATOM 196 O ARG A 15 18.567 29.643 17.013 1.00 0.00 O ATOM 197 CB ARG A 15 16.978 27.103 18.364 1.00 0.00 C ATOM 198 CG ARG A 15 15.927 27.294 17.269 1.00 0.00 C ATOM 199 CD ARG A 15 15.974 26.139 16.260 1.00 0.00 C ATOM 200 NE ARG A 15 15.188 24.968 16.696 1.00 0.00 N ATOM 201 CZ ARG A 15 15.622 23.733 16.873 1.00 0.00 C ATOM 202 NH1 ARG A 15 16.882 23.419 16.892 1.00 0.00 N ATOM 203 NH2 ARG A 15 14.777 22.766 17.042 1.00 0.00 N ATOM 0 H ARG A 15 18.980 26.031 19.333 1.00 0.00 H new ATOM 0 HA ARG A 15 18.489 27.177 16.819 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.944 26.073 18.719 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.733 27.741 19.213 1.00 0.00 H new ATOM 0 HG2 ARG A 15 14.935 27.351 17.717 1.00 0.00 H new ATOM 0 HG3 ARG A 15 16.099 28.239 16.754 1.00 0.00 H new ATOM 0 HD2 ARG A 15 15.597 26.487 15.298 1.00 0.00 H new ATOM 0 HD3 ARG A 15 17.010 25.839 16.106 1.00 0.00 H new ATOM 0 HE ARG A 15 14.198 25.131 16.881 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.590 24.143 16.767 1.00 0.00 H new ATOM 0 HH12 ARG A 15 17.164 22.449 17.032 1.00 0.00 H new ATOM 0 HH21 ARG A 15 13.775 22.958 17.038 1.00 0.00 H new ATOM 0 HH22 ARG A 15 15.113 21.813 17.179 1.00 0.00 H new ATOM 217 N SER A 16 19.186 29.385 19.155 1.00 0.00 N ATOM 218 CA SER A 16 19.604 30.783 19.363 1.00 0.00 C ATOM 219 C SER A 16 20.770 31.238 18.463 1.00 0.00 C ATOM 220 O SER A 16 21.063 32.435 18.435 1.00 0.00 O ATOM 221 CB SER A 16 19.910 31.058 20.844 1.00 0.00 C ATOM 222 OG SER A 16 18.716 30.966 21.606 1.00 0.00 O ATOM 0 H SER A 16 19.310 28.798 19.980 1.00 0.00 H new ATOM 0 HA SER A 16 18.749 31.387 19.059 1.00 0.00 H new ATOM 0 HB2 SER A 16 20.644 30.341 21.213 1.00 0.00 H new ATOM 0 HB3 SER A 16 20.349 32.049 20.956 1.00 0.00 H new ATOM 0 HG SER A 16 18.916 31.140 22.549 1.00 0.00 H new ATOM 228 N LEU A 17 21.397 30.339 17.687 1.00 0.00 N ATOM 229 CA LEU A 17 22.443 30.648 16.690 1.00 0.00 C ATOM 230 C LEU A 17 22.015 30.334 15.229 1.00 0.00 C ATOM 231 O LEU A 17 22.775 30.591 14.290 1.00 0.00 O ATOM 232 CB LEU A 17 23.766 29.928 17.041 1.00 0.00 C ATOM 233 CG LEU A 17 24.028 29.550 18.508 1.00 0.00 C ATOM 234 CD1 LEU A 17 25.276 28.667 18.608 1.00 0.00 C ATOM 235 CD2 LEU A 17 24.254 30.781 19.386 1.00 0.00 C ATOM 0 H LEU A 17 21.185 29.343 17.736 1.00 0.00 H new ATOM 0 HA LEU A 17 22.600 31.726 16.737 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.813 29.014 16.450 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.587 30.564 16.711 1.00 0.00 H new ATOM 0 HG LEU A 17 23.143 29.020 18.860 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.453 28.405 19.651 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.126 27.758 18.025 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.138 29.209 18.219 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.435 30.467 20.414 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.117 31.336 19.019 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.371 31.419 19.352 1.00 0.00 H new ATOM 247 N GLY A 18 20.817 29.766 15.028 1.00 0.00 N ATOM 248 CA GLY A 18 20.219 29.496 13.707 1.00 0.00 C ATOM 249 C GLY A 18 20.433 28.079 13.141 1.00 0.00 C ATOM 250 O GLY A 18 20.539 27.916 11.919 1.00 0.00 O ATOM 0 H GLY A 18 20.218 29.473 15.800 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.147 29.681 13.772 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.624 30.215 12.994 1.00 0.00 H new ATOM 254 N LEU A 19 20.562 27.060 14.001 1.00 0.00 N ATOM 255 CA LEU A 19 20.743 25.656 13.631 1.00 0.00 C ATOM 256 C LEU A 19 20.160 24.695 14.696 1.00 0.00 C ATOM 257 O LEU A 19 19.469 25.119 15.627 1.00 0.00 O ATOM 258 CB LEU A 19 22.229 25.406 13.292 1.00 0.00 C ATOM 259 CG LEU A 19 23.271 25.557 14.414 1.00 0.00 C ATOM 260 CD1 LEU A 19 24.622 25.038 13.917 1.00 0.00 C ATOM 261 CD2 LEU A 19 23.525 26.990 14.865 1.00 0.00 C ATOM 0 H LEU A 19 20.542 27.200 15.011 1.00 0.00 H new ATOM 0 HA LEU A 19 20.167 25.435 12.732 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.313 24.394 12.895 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.505 26.088 12.488 1.00 0.00 H new ATOM 0 HG LEU A 19 22.858 24.999 15.254 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.365 25.142 14.708 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.529 23.987 13.642 1.00 0.00 H new ATOM 0 HD13 LEU A 19 24.935 25.614 13.046 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.273 26.995 15.658 1.00 0.00 H new ATOM 0 HD22 LEU A 19 23.886 27.578 14.021 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.598 27.424 15.239 1.00 0.00 H new ATOM 273 N LEU A 20 20.396 23.388 14.532 1.00 0.00 N ATOM 274 CA LEU A 20 19.842 22.326 15.385 1.00 0.00 C ATOM 275 C LEU A 20 20.895 21.757 16.336 1.00 0.00 C ATOM 276 O LEU A 20 22.087 21.840 16.052 1.00 0.00 O ATOM 277 CB LEU A 20 19.210 21.218 14.524 1.00 0.00 C ATOM 278 CG LEU A 20 17.739 21.440 14.113 1.00 0.00 C ATOM 279 CD1 LEU A 20 17.520 22.683 13.252 1.00 0.00 C ATOM 280 CD2 LEU A 20 17.244 20.218 13.344 1.00 0.00 C ATOM 0 H LEU A 20 20.991 23.029 13.785 1.00 0.00 H new ATOM 0 HA LEU A 20 19.060 22.768 16.003 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.806 21.103 13.619 1.00 0.00 H new ATOM 0 HB3 LEU A 20 19.276 20.277 15.071 1.00 0.00 H new ATOM 0 HG LEU A 20 17.180 21.591 15.036 1.00 0.00 H new ATOM 0 HD11 LEU A 20 16.462 22.772 13.003 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.839 23.568 13.803 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.102 22.597 12.335 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.205 20.369 13.051 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.856 20.077 12.453 1.00 0.00 H new ATOM 0 HD23 LEU A 20 17.317 19.335 13.978 1.00 0.00 H new ATOM 292 N GLY A 21 20.453 21.166 17.447 1.00 0.00 N ATOM 293 CA GLY A 21 21.305 20.568 18.475 1.00 0.00 C ATOM 294 C GLY A 21 21.181 19.050 18.548 1.00 0.00 C ATOM 295 O GLY A 21 20.084 18.504 18.432 1.00 0.00 O ATOM 0 H GLY A 21 19.459 21.088 17.663 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.344 20.832 18.276 1.00 0.00 H new ATOM 0 HA3 GLY A 21 21.048 20.994 19.445 1.00 0.00 H new ATOM 299 N LYS A 22 22.303 18.361 18.744 1.00 0.00 N ATOM 300 CA LYS A 22 22.421 16.907 18.895 1.00 0.00 C ATOM 301 C LYS A 22 23.270 16.562 20.115 1.00 0.00 C ATOM 302 O LYS A 22 24.181 17.301 20.494 1.00 0.00 O ATOM 303 CB LYS A 22 23.039 16.284 17.631 1.00 0.00 C ATOM 304 CG LYS A 22 22.209 16.467 16.352 1.00 0.00 C ATOM 305 CD LYS A 22 20.898 15.677 16.351 1.00 0.00 C ATOM 306 CE LYS A 22 20.163 15.859 15.013 1.00 0.00 C ATOM 307 NZ LYS A 22 19.070 14.872 14.841 1.00 0.00 N ATOM 0 H LYS A 22 23.208 18.827 18.806 1.00 0.00 H new ATOM 0 HA LYS A 22 21.421 16.496 19.037 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.025 16.720 17.473 1.00 0.00 H new ATOM 0 HB3 LYS A 22 23.186 15.218 17.803 1.00 0.00 H new ATOM 0 HG2 LYS A 22 21.985 17.526 16.223 1.00 0.00 H new ATOM 0 HG3 LYS A 22 22.808 16.161 15.494 1.00 0.00 H new ATOM 0 HD2 LYS A 22 21.103 14.620 16.520 1.00 0.00 H new ATOM 0 HD3 LYS A 22 20.263 16.013 17.171 1.00 0.00 H new ATOM 0 HE2 LYS A 22 19.753 16.867 14.959 1.00 0.00 H new ATOM 0 HE3 LYS A 22 20.874 15.760 14.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 18.601 15.030 13.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 19.464 13.910 14.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 18.378 14.983 15.609 1.00 0.00 H new ATOM 321 N CYS A 23 22.968 15.421 20.721 1.00 0.00 N ATOM 322 CA CYS A 23 23.582 14.968 21.956 1.00 0.00 C ATOM 323 C CYS A 23 24.662 13.906 21.705 1.00 0.00 C ATOM 324 O CYS A 23 24.423 12.903 21.033 1.00 0.00 O ATOM 325 CB CYS A 23 22.466 14.460 22.867 1.00 0.00 C ATOM 326 SG CYS A 23 21.523 15.750 23.737 1.00 0.00 S ATOM 0 H CYS A 23 22.272 14.771 20.356 1.00 0.00 H new ATOM 0 HA CYS A 23 24.104 15.793 22.440 1.00 0.00 H new ATOM 0 HB2 CYS A 23 21.773 13.868 22.269 1.00 0.00 H new ATOM 0 HB3 CYS A 23 22.901 13.790 23.608 1.00 0.00 H new ATOM 331 N ILE A 24 25.851 14.110 22.278 1.00 0.00 N ATOM 332 CA ILE A 24 27.040 13.268 22.073 1.00 0.00 C ATOM 333 C ILE A 24 27.605 12.854 23.438 1.00 0.00 C ATOM 334 O ILE A 24 28.408 13.570 24.044 1.00 0.00 O ATOM 335 CB ILE A 24 28.066 13.999 21.171 1.00 0.00 C ATOM 336 CG1 ILE A 24 27.413 14.454 19.841 1.00 0.00 C ATOM 337 CG2 ILE A 24 29.263 13.072 20.897 1.00 0.00 C ATOM 338 CD1 ILE A 24 28.382 15.065 18.823 1.00 0.00 C ATOM 0 H ILE A 24 26.021 14.887 22.916 1.00 0.00 H new ATOM 0 HA ILE A 24 26.777 12.352 21.544 1.00 0.00 H new ATOM 0 HB ILE A 24 28.415 14.892 21.690 1.00 0.00 H new ATOM 0 HG12 ILE A 24 26.921 13.596 19.383 1.00 0.00 H new ATOM 0 HG13 ILE A 24 26.636 15.185 20.066 1.00 0.00 H new ATOM 0 HG21 ILE A 24 29.984 13.587 20.262 1.00 0.00 H new ATOM 0 HG22 ILE A 24 29.737 12.802 21.840 1.00 0.00 H new ATOM 0 HG23 ILE A 24 28.916 12.169 20.394 1.00 0.00 H new ATOM 0 HD11 ILE A 24 27.834 15.353 17.926 1.00 0.00 H new ATOM 0 HD12 ILE A 24 28.857 15.945 19.256 1.00 0.00 H new ATOM 0 HD13 ILE A 24 29.146 14.332 18.562 1.00 0.00 H new ATOM 350 N GLY A 25 27.141 11.709 23.949 1.00 0.00 N ATOM 351 CA GLY A 25 27.533 11.116 25.238 1.00 0.00 C ATOM 352 C GLY A 25 27.079 11.913 26.468 1.00 0.00 C ATOM 353 O GLY A 25 26.160 11.500 27.174 1.00 0.00 O ATOM 0 H GLY A 25 26.451 11.143 23.456 1.00 0.00 H new ATOM 0 HA2 GLY A 25 27.121 10.109 25.301 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.618 11.019 25.264 1.00 0.00 H new ATOM 357 N GLU A 26 27.729 13.046 26.736 1.00 0.00 N ATOM 358 CA GLU A 26 27.421 14.005 27.814 1.00 0.00 C ATOM 359 C GLU A 26 27.454 15.476 27.334 1.00 0.00 C ATOM 360 O GLU A 26 27.164 16.396 28.101 1.00 0.00 O ATOM 361 CB GLU A 26 28.399 13.802 28.986 1.00 0.00 C ATOM 362 CG GLU A 26 28.401 12.369 29.535 1.00 0.00 C ATOM 363 CD GLU A 26 29.267 12.269 30.791 1.00 0.00 C ATOM 364 OE1 GLU A 26 30.504 12.087 30.659 1.00 0.00 O ATOM 365 OE2 GLU A 26 28.708 12.362 31.910 1.00 0.00 O ATOM 0 H GLU A 26 28.531 13.342 26.179 1.00 0.00 H new ATOM 0 HA GLU A 26 26.401 13.806 28.144 1.00 0.00 H new ATOM 0 HB2 GLU A 26 29.406 14.059 28.658 1.00 0.00 H new ATOM 0 HB3 GLU A 26 28.140 14.491 29.790 1.00 0.00 H new ATOM 0 HG2 GLU A 26 27.381 12.062 29.766 1.00 0.00 H new ATOM 0 HG3 GLU A 26 28.776 11.684 28.774 1.00 0.00 H new ATOM 372 N GLU A 27 27.801 15.701 26.064 1.00 0.00 N ATOM 373 CA GLU A 27 28.027 16.998 25.418 1.00 0.00 C ATOM 374 C GLU A 27 26.889 17.341 24.436 1.00 0.00 C ATOM 375 O GLU A 27 26.253 16.453 23.865 1.00 0.00 O ATOM 376 CB GLU A 27 29.413 16.924 24.741 1.00 0.00 C ATOM 377 CG GLU A 27 29.771 17.997 23.706 1.00 0.00 C ATOM 378 CD GLU A 27 30.060 19.378 24.302 1.00 0.00 C ATOM 379 OE1 GLU A 27 29.179 19.952 24.986 1.00 0.00 O ATOM 380 OE2 GLU A 27 31.170 19.907 24.041 1.00 0.00 O ATOM 0 H GLU A 27 27.941 14.928 25.414 1.00 0.00 H new ATOM 0 HA GLU A 27 28.021 17.810 26.145 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.169 16.953 25.526 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.495 15.952 24.255 1.00 0.00 H new ATOM 0 HG2 GLU A 27 30.645 17.666 23.145 1.00 0.00 H new ATOM 0 HG3 GLU A 27 28.950 18.086 22.994 1.00 0.00 H new ATOM 387 N CYS A 28 26.681 18.638 24.209 1.00 0.00 N ATOM 388 CA CYS A 28 25.788 19.189 23.189 1.00 0.00 C ATOM 389 C CYS A 28 26.610 19.766 22.024 1.00 0.00 C ATOM 390 O CYS A 28 27.520 20.562 22.260 1.00 0.00 O ATOM 391 CB CYS A 28 24.913 20.264 23.853 1.00 0.00 C ATOM 392 SG CYS A 28 23.957 21.307 22.714 1.00 0.00 S ATOM 0 H CYS A 28 27.149 19.363 24.753 1.00 0.00 H new ATOM 0 HA CYS A 28 25.147 18.411 22.775 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.220 19.773 24.536 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.553 20.907 24.456 1.00 0.00 H new ATOM 397 N LYS A 29 26.274 19.403 20.778 1.00 0.00 N ATOM 398 CA LYS A 29 26.870 19.916 19.531 1.00 0.00 C ATOM 399 C LYS A 29 25.778 20.427 18.588 1.00 0.00 C ATOM 400 O LYS A 29 24.681 19.874 18.567 1.00 0.00 O ATOM 401 CB LYS A 29 27.711 18.806 18.860 1.00 0.00 C ATOM 402 CG LYS A 29 29.224 19.076 18.838 1.00 0.00 C ATOM 403 CD LYS A 29 29.848 19.228 20.231 1.00 0.00 C ATOM 404 CE LYS A 29 31.372 19.373 20.149 1.00 0.00 C ATOM 405 NZ LYS A 29 31.923 20.100 21.319 1.00 0.00 N ATOM 0 H LYS A 29 25.545 18.711 20.601 1.00 0.00 H new ATOM 0 HA LYS A 29 27.527 20.754 19.765 1.00 0.00 H new ATOM 0 HB2 LYS A 29 27.530 17.866 19.381 1.00 0.00 H new ATOM 0 HB3 LYS A 29 27.364 18.674 17.835 1.00 0.00 H new ATOM 0 HG2 LYS A 29 29.721 18.259 18.315 1.00 0.00 H new ATOM 0 HG3 LYS A 29 29.413 19.984 18.265 1.00 0.00 H new ATOM 0 HD2 LYS A 29 29.424 20.101 20.728 1.00 0.00 H new ATOM 0 HD3 LYS A 29 29.596 18.360 20.841 1.00 0.00 H new ATOM 0 HE2 LYS A 29 31.828 18.385 20.088 1.00 0.00 H new ATOM 0 HE3 LYS A 29 31.637 19.903 19.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 32.938 19.892 21.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 31.790 21.123 21.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 31.428 19.796 22.181 1.00 0.00 H new ATOM 419 N CYS A 30 26.078 21.445 17.782 1.00 0.00 N ATOM 420 CA CYS A 30 25.127 22.058 16.858 1.00 0.00 C ATOM 421 C CYS A 30 25.472 21.743 15.394 1.00 0.00 C ATOM 422 O CYS A 30 26.581 22.023 14.920 1.00 0.00 O ATOM 423 CB CYS A 30 25.007 23.567 17.099 1.00 0.00 C ATOM 424 SG CYS A 30 24.861 24.142 18.806 1.00 0.00 S ATOM 0 H CYS A 30 27.003 21.873 17.753 1.00 0.00 H new ATOM 0 HA CYS A 30 24.150 21.617 17.058 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.881 24.047 16.658 1.00 0.00 H new ATOM 0 HB3 CYS A 30 24.136 23.925 16.550 1.00 0.00 H new ATOM 429 N VAL A 31 24.503 21.183 14.668 1.00 0.00 N ATOM 430 CA VAL A 31 24.664 20.558 13.346 1.00 0.00 C ATOM 431 C VAL A 31 24.260 21.474 12.183 1.00 0.00 C ATOM 432 O VAL A 31 23.338 22.276 12.331 1.00 0.00 O ATOM 433 CB VAL A 31 23.931 19.206 13.268 1.00 0.00 C ATOM 434 CG1 VAL A 31 24.798 18.124 13.909 1.00 0.00 C ATOM 435 CG2 VAL A 31 22.555 19.232 13.943 1.00 0.00 C ATOM 0 H VAL A 31 23.538 21.149 14.997 1.00 0.00 H new ATOM 0 HA VAL A 31 25.733 20.377 13.233 1.00 0.00 H new ATOM 0 HB VAL A 31 23.762 18.990 12.213 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.282 17.165 13.856 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.747 18.056 13.377 1.00 0.00 H new ATOM 0 HG13 VAL A 31 24.985 18.378 14.952 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.088 18.251 13.855 1.00 0.00 H new ATOM 0 HG22 VAL A 31 22.671 19.485 14.997 1.00 0.00 H new ATOM 0 HG23 VAL A 31 21.926 19.978 13.458 1.00 0.00 H new ATOM 445 N PRO A 32 24.953 21.395 11.033 1.00 0.00 N ATOM 446 CA PRO A 32 25.080 22.514 10.098 1.00 0.00 C ATOM 447 C PRO A 32 23.826 22.807 9.260 1.00 0.00 C ATOM 448 O PRO A 32 23.429 22.003 8.410 1.00 0.00 O ATOM 449 CB PRO A 32 26.306 22.178 9.238 1.00 0.00 C ATOM 450 CG PRO A 32 26.374 20.651 9.281 1.00 0.00 C ATOM 451 CD PRO A 32 25.890 20.334 10.684 1.00 0.00 C ATOM 0 HA PRO A 32 25.203 23.447 10.648 1.00 0.00 H new ATOM 0 HB2 PRO A 32 26.192 22.545 8.218 1.00 0.00 H new ATOM 0 HB3 PRO A 32 27.213 22.630 9.640 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.739 20.196 8.521 1.00 0.00 H new ATOM 0 HG3 PRO A 32 27.387 20.286 9.110 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.406 19.358 10.719 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.723 20.302 11.386 1.00 0.00 H new ATOM 459 N TYR A 33 23.272 24.013 9.442 1.00 0.00 N ATOM 460 CA TYR A 33 22.200 24.627 8.632 1.00 0.00 C ATOM 461 C TYR A 33 22.532 26.060 8.208 1.00 0.00 C ATOM 462 O TYR A 33 22.011 26.507 7.156 1.00 0.00 O ATOM 463 CB TYR A 33 20.870 24.571 9.400 1.00 0.00 C ATOM 464 CG TYR A 33 20.323 23.167 9.531 1.00 0.00 C ATOM 465 CD1 TYR A 33 19.690 22.581 8.421 1.00 0.00 C ATOM 466 CD2 TYR A 33 20.496 22.433 10.719 1.00 0.00 C ATOM 467 CE1 TYR A 33 19.243 21.251 8.485 1.00 0.00 C ATOM 468 CE2 TYR A 33 20.087 21.082 10.765 1.00 0.00 C ATOM 469 CZ TYR A 33 19.455 20.490 9.651 1.00 0.00 C ATOM 470 OH TYR A 33 19.065 19.189 9.692 1.00 0.00 O ATOM 471 OXT TYR A 33 23.318 26.739 8.904 1.00 0.00 O ATOM 0 H TYR A 33 23.574 24.625 10.200 1.00 0.00 H new ATOM 0 HA TYR A 33 22.108 24.050 7.712 1.00 0.00 H new ATOM 0 HB2 TYR A 33 21.013 24.994 10.394 1.00 0.00 H new ATOM 0 HB3 TYR A 33 20.136 25.195 8.891 1.00 0.00 H new ATOM 0 HD1 TYR A 33 19.547 23.155 7.517 1.00 0.00 H new ATOM 0 HD2 TYR A 33 20.938 22.899 11.588 1.00 0.00 H new ATOM 0 HE1 TYR A 33 18.736 20.811 7.639 1.00 0.00 H new ATOM 0 HE2 TYR A 33 20.259 20.499 11.658 1.00 0.00 H new ATOM 0 HH TYR A 33 19.285 18.809 10.568 1.00 0.00 H new TER 481 TYR A 33