USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 210 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+ 151:sc= 1.02 (180deg=-0.72!) USER MOD Single : A 5 LYS NZ :NH3+ -159:sc= 1.15 (180deg=0.456) USER MOD Single : A 6 GLN : amide:sc= 0.117 X(o=0.12,f=0) USER MOD Single : A 12 SER OG : rot -170:sc= -0.277 USER MOD Single : A 22 THR OG1 : rot -50:sc= 0.8 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -161:sc= -1.34! USER MOD Single : A 32 SER OG : rot -72:sc= 1.36 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0432 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.517 -1.028 -8.018 1.00 0.00 N ATOM 2 CA GLY A 1 10.770 -1.475 -6.627 1.00 0.00 C ATOM 3 C GLY A 1 9.617 -2.287 -6.074 1.00 0.00 C ATOM 4 O GLY A 1 9.271 -3.336 -6.620 1.00 0.00 O ATOM 0 H1 GLY A 1 11.019 -0.134 -8.192 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.858 -1.752 -8.683 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.496 -0.884 -8.156 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.681 -2.073 -6.598 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.939 -0.606 -5.992 1.00 0.00 H new ATOM 10 N CYS A 2 9.007 -1.796 -5.004 1.00 0.00 N ATOM 11 CA CYS A 2 7.892 -2.488 -4.374 1.00 0.00 C ATOM 12 C CYS A 2 6.570 -1.771 -4.660 1.00 0.00 C ATOM 13 O CYS A 2 5.586 -1.946 -3.942 1.00 0.00 O ATOM 14 CB CYS A 2 8.131 -2.583 -2.866 1.00 0.00 C ATOM 15 SG CYS A 2 7.145 -3.867 -2.029 1.00 0.00 S ATOM 0 H CYS A 2 9.267 -0.919 -4.553 1.00 0.00 H new ATOM 0 HA CYS A 2 7.825 -3.493 -4.791 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.188 -2.781 -2.689 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.907 -1.617 -2.413 1.00 0.00 H new ATOM 20 N GLU A 3 6.545 -0.990 -5.731 1.00 0.00 N ATOM 21 CA GLU A 3 5.355 -0.239 -6.109 1.00 0.00 C ATOM 22 C GLU A 3 4.362 -1.138 -6.838 1.00 0.00 C ATOM 23 O GLU A 3 4.645 -2.313 -7.102 1.00 0.00 O ATOM 24 CB GLU A 3 5.717 0.949 -7.016 1.00 0.00 C ATOM 25 CG GLU A 3 7.021 1.648 -6.655 1.00 0.00 C ATOM 26 CD GLU A 3 8.241 0.944 -7.221 1.00 0.00 C ATOM 27 OE1 GLU A 3 8.090 -0.156 -7.792 1.00 0.00 O ATOM 28 OE2 GLU A 3 9.363 1.463 -7.068 1.00 0.00 O ATOM 0 H GLU A 3 7.340 -0.859 -6.357 1.00 0.00 H new ATOM 0 HA GLU A 3 4.901 0.138 -5.193 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.782 0.597 -8.045 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.907 1.678 -6.979 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.994 2.673 -7.026 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.110 1.704 -5.570 1.00 0.00 H new ATOM 35 N GLY A 4 3.196 -0.581 -7.146 1.00 0.00 N ATOM 36 CA GLY A 4 2.178 -1.324 -7.865 1.00 0.00 C ATOM 37 C GLY A 4 1.485 -2.365 -7.012 1.00 0.00 C ATOM 38 O GLY A 4 0.960 -3.348 -7.530 1.00 0.00 O ATOM 0 H GLY A 4 2.937 0.377 -6.909 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.434 -0.627 -8.252 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.634 -1.814 -8.725 1.00 0.00 H new ATOM 42 N LYS A 5 1.500 -2.168 -5.701 1.00 0.00 N ATOM 43 CA LYS A 5 0.856 -3.101 -4.786 1.00 0.00 C ATOM 44 C LYS A 5 0.042 -2.326 -3.768 1.00 0.00 C ATOM 45 O LYS A 5 0.230 -1.121 -3.611 1.00 0.00 O ATOM 46 CB LYS A 5 1.900 -3.971 -4.078 1.00 0.00 C ATOM 47 CG LYS A 5 3.086 -4.322 -4.957 1.00 0.00 C ATOM 48 CD LYS A 5 4.050 -5.272 -4.271 1.00 0.00 C ATOM 49 CE LYS A 5 5.417 -5.248 -4.943 1.00 0.00 C ATOM 50 NZ LYS A 5 5.329 -4.886 -6.388 1.00 0.00 N ATOM 0 H LYS A 5 1.950 -1.373 -5.248 1.00 0.00 H new ATOM 0 HA LYS A 5 0.197 -3.757 -5.354 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.257 -3.448 -3.191 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.425 -4.891 -3.737 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.729 -4.775 -5.882 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.614 -3.409 -5.233 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.153 -4.996 -3.222 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.647 -6.284 -4.296 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.060 -4.533 -4.430 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.886 -6.227 -4.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.183 -5.217 -6.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.491 -5.336 -6.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.252 -3.853 -6.483 1.00 0.00 H new ATOM 64 N GLN A 6 -0.852 -3.009 -3.082 1.00 0.00 N ATOM 65 CA GLN A 6 -1.683 -2.366 -2.078 1.00 0.00 C ATOM 66 C GLN A 6 -1.284 -2.847 -0.689 1.00 0.00 C ATOM 67 O GLN A 6 -0.757 -3.948 -0.530 1.00 0.00 O ATOM 68 CB GLN A 6 -3.165 -2.643 -2.342 1.00 0.00 C ATOM 69 CG GLN A 6 -3.547 -4.105 -2.211 1.00 0.00 C ATOM 70 CD GLN A 6 -4.506 -4.558 -3.293 1.00 0.00 C ATOM 71 OE1 GLN A 6 -4.091 -5.022 -4.351 1.00 0.00 O ATOM 72 NE2 GLN A 6 -5.797 -4.426 -3.034 1.00 0.00 N ATOM 0 H GLN A 6 -1.023 -4.008 -3.199 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.529 -1.288 -2.134 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.764 -2.057 -1.646 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.416 -2.300 -3.346 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.646 -4.717 -2.251 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.002 -4.271 -1.235 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.101 -4.036 -2.142 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -6.488 -4.715 -3.726 1.00 0.00 H new ATOM 81 N CYS A 7 -1.521 -2.022 0.309 1.00 0.00 N ATOM 82 CA CYS A 7 -1.167 -2.369 1.673 1.00 0.00 C ATOM 83 C CYS A 7 -2.397 -2.359 2.574 1.00 0.00 C ATOM 84 O CYS A 7 -3.525 -2.213 2.099 1.00 0.00 O ATOM 85 CB CYS A 7 -0.097 -1.412 2.204 1.00 0.00 C ATOM 86 SG CYS A 7 -0.531 0.348 2.054 1.00 0.00 S ATOM 0 H CYS A 7 -1.957 -1.106 0.203 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.759 -3.380 1.675 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.090 -1.640 3.253 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.834 -1.592 1.667 1.00 0.00 H new ATOM 91 N GLY A 8 -2.175 -2.523 3.870 1.00 0.00 N ATOM 92 CA GLY A 8 -3.272 -2.545 4.812 1.00 0.00 C ATOM 93 C GLY A 8 -3.688 -3.962 5.132 1.00 0.00 C ATOM 94 O GLY A 8 -2.846 -4.797 5.464 1.00 0.00 O ATOM 0 H GLY A 8 -1.251 -2.641 4.286 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.978 -2.033 5.729 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.120 -1.998 4.400 1.00 0.00 H new ATOM 98 N LEU A 9 -4.978 -4.242 5.011 1.00 0.00 N ATOM 99 CA LEU A 9 -5.498 -5.577 5.284 1.00 0.00 C ATOM 100 C LEU A 9 -5.042 -6.548 4.200 1.00 0.00 C ATOM 101 O LEU A 9 -4.706 -7.698 4.473 1.00 0.00 O ATOM 102 CB LEU A 9 -7.030 -5.559 5.355 1.00 0.00 C ATOM 103 CG LEU A 9 -7.628 -4.696 6.470 1.00 0.00 C ATOM 104 CD1 LEU A 9 -7.876 -3.276 5.981 1.00 0.00 C ATOM 105 CD2 LEU A 9 -8.917 -5.316 6.986 1.00 0.00 C ATOM 0 H LEU A 9 -5.684 -3.564 4.726 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.109 -5.906 6.248 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.417 -5.206 4.399 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.383 -6.582 5.483 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.911 -4.652 7.290 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.301 -2.682 6.790 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.934 -2.832 5.661 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.571 -3.296 5.142 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.330 -4.691 7.778 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.637 -5.391 6.171 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.710 -6.311 7.380 1.00 0.00 H new ATOM 117 N PHE A 10 -5.016 -6.058 2.969 1.00 0.00 N ATOM 118 CA PHE A 10 -4.606 -6.859 1.825 1.00 0.00 C ATOM 119 C PHE A 10 -3.236 -6.406 1.336 1.00 0.00 C ATOM 120 O PHE A 10 -3.059 -6.059 0.170 1.00 0.00 O ATOM 121 CB PHE A 10 -5.641 -6.750 0.697 1.00 0.00 C ATOM 122 CG PHE A 10 -6.490 -5.509 0.766 1.00 0.00 C ATOM 123 CD1 PHE A 10 -5.970 -4.272 0.416 1.00 0.00 C ATOM 124 CD2 PHE A 10 -7.809 -5.582 1.184 1.00 0.00 C ATOM 125 CE1 PHE A 10 -6.749 -3.133 0.480 1.00 0.00 C ATOM 126 CE2 PHE A 10 -8.594 -4.446 1.251 1.00 0.00 C ATOM 127 CZ PHE A 10 -8.063 -3.220 0.899 1.00 0.00 C ATOM 0 H PHE A 10 -5.277 -5.100 2.736 1.00 0.00 H new ATOM 0 HA PHE A 10 -4.541 -7.903 2.132 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.123 -6.771 -0.262 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.290 -7.625 0.727 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.943 -4.198 0.089 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.229 -6.538 1.461 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.332 -2.176 0.203 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -9.621 -4.517 1.578 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.674 -2.331 0.951 1.00 0.00 H new ATOM 137 N ARG A 11 -2.269 -6.413 2.242 1.00 0.00 N ATOM 138 CA ARG A 11 -0.913 -5.992 1.919 1.00 0.00 C ATOM 139 C ARG A 11 -0.225 -6.989 0.988 1.00 0.00 C ATOM 140 O ARG A 11 0.039 -8.131 1.364 1.00 0.00 O ATOM 141 CB ARG A 11 -0.088 -5.810 3.200 1.00 0.00 C ATOM 142 CG ARG A 11 -0.268 -6.929 4.215 1.00 0.00 C ATOM 143 CD ARG A 11 1.058 -7.350 4.829 1.00 0.00 C ATOM 144 NE ARG A 11 1.985 -7.876 3.826 1.00 0.00 N ATOM 145 CZ ARG A 11 2.167 -9.173 3.577 1.00 0.00 C ATOM 146 NH1 ARG A 11 1.495 -10.090 4.268 1.00 0.00 N ATOM 147 NH2 ARG A 11 3.021 -9.549 2.633 1.00 0.00 N ATOM 0 H ARG A 11 -2.399 -6.707 3.210 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.979 -5.036 1.400 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.967 -5.741 2.934 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.362 -4.863 3.665 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.946 -6.600 5.003 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.734 -7.788 3.731 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.513 -6.496 5.330 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.880 -8.109 5.591 1.00 0.00 H new ATOM 0 HE ARG A 11 2.528 -7.206 3.281 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.837 -9.802 4.992 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.638 -11.081 4.074 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.535 -8.847 2.101 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.163 -10.540 2.439 1.00 0.00 H new ATOM 161 N SER A 12 0.057 -6.548 -0.228 1.00 0.00 N ATOM 162 CA SER A 12 0.723 -7.384 -1.216 1.00 0.00 C ATOM 163 C SER A 12 2.229 -7.127 -1.202 1.00 0.00 C ATOM 164 O SER A 12 2.989 -7.734 -1.956 1.00 0.00 O ATOM 165 CB SER A 12 0.147 -7.106 -2.606 1.00 0.00 C ATOM 166 OG SER A 12 -0.750 -6.005 -2.570 1.00 0.00 O ATOM 0 H SER A 12 -0.167 -5.609 -0.557 1.00 0.00 H new ATOM 0 HA SER A 12 0.551 -8.431 -0.966 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.957 -6.898 -3.305 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.372 -7.992 -2.973 1.00 0.00 H new ATOM 0 HG SER A 12 -1.225 -5.942 -3.425 1.00 0.00 H new ATOM 172 N CYS A 13 2.649 -6.213 -0.339 1.00 0.00 N ATOM 173 CA CYS A 13 4.055 -5.866 -0.211 1.00 0.00 C ATOM 174 C CYS A 13 4.592 -6.301 1.149 1.00 0.00 C ATOM 175 O CYS A 13 3.881 -6.937 1.931 1.00 0.00 O ATOM 176 CB CYS A 13 4.236 -4.360 -0.396 1.00 0.00 C ATOM 177 SG CYS A 13 3.078 -3.347 0.577 1.00 0.00 S ATOM 0 H CYS A 13 2.031 -5.696 0.286 1.00 0.00 H new ATOM 0 HA CYS A 13 4.618 -6.389 -0.984 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.256 -4.091 -0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.115 -4.117 -1.452 1.00 0.00 H new ATOM 182 N GLY A 14 5.843 -5.961 1.429 1.00 0.00 N ATOM 183 CA GLY A 14 6.445 -6.327 2.693 1.00 0.00 C ATOM 184 C GLY A 14 6.821 -5.115 3.521 1.00 0.00 C ATOM 185 O GLY A 14 6.329 -4.016 3.274 1.00 0.00 O ATOM 0 H GLY A 14 6.452 -5.437 0.801 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.750 -6.949 3.258 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.335 -6.929 2.509 1.00 0.00 H new ATOM 189 N GLY A 15 7.702 -5.315 4.495 1.00 0.00 N ATOM 190 CA GLY A 15 8.132 -4.221 5.350 1.00 0.00 C ATOM 191 C GLY A 15 9.062 -3.260 4.636 1.00 0.00 C ATOM 192 O GLY A 15 9.234 -2.114 5.062 1.00 0.00 O ATOM 0 H GLY A 15 8.128 -6.217 4.709 1.00 0.00 H new ATOM 0 HA2 GLY A 15 7.257 -3.678 5.708 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.636 -4.626 6.227 1.00 0.00 H new ATOM 196 N GLY A 16 9.648 -3.724 3.538 1.00 0.00 N ATOM 197 CA GLY A 16 10.560 -2.898 2.768 1.00 0.00 C ATOM 198 C GLY A 16 9.836 -2.075 1.725 1.00 0.00 C ATOM 199 O GLY A 16 10.395 -1.748 0.682 1.00 0.00 O ATOM 0 H GLY A 16 9.507 -4.663 3.166 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.104 -2.234 3.440 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.300 -3.533 2.280 1.00 0.00 H new ATOM 203 N CYS A 17 8.578 -1.771 2.002 1.00 0.00 N ATOM 204 CA CYS A 17 7.758 -0.977 1.106 1.00 0.00 C ATOM 205 C CYS A 17 6.907 -0.029 1.933 1.00 0.00 C ATOM 206 O CYS A 17 6.397 -0.404 2.991 1.00 0.00 O ATOM 207 CB CYS A 17 6.853 -1.870 0.260 1.00 0.00 C ATOM 208 SG CYS A 17 7.525 -3.542 -0.064 1.00 0.00 S ATOM 0 H CYS A 17 8.099 -2.068 2.852 1.00 0.00 H new ATOM 0 HA CYS A 17 8.408 -0.416 0.434 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.891 -1.970 0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.665 -1.376 -0.694 1.00 0.00 H new ATOM 213 N ARG A 18 6.764 1.192 1.463 1.00 0.00 N ATOM 214 CA ARG A 18 5.993 2.189 2.182 1.00 0.00 C ATOM 215 C ARG A 18 4.513 2.038 1.894 1.00 0.00 C ATOM 216 O ARG A 18 4.117 1.769 0.763 1.00 0.00 O ATOM 217 CB ARG A 18 6.464 3.601 1.836 1.00 0.00 C ATOM 218 CG ARG A 18 7.124 4.328 3.003 1.00 0.00 C ATOM 219 CD ARG A 18 8.244 3.503 3.631 1.00 0.00 C ATOM 220 NE ARG A 18 7.782 2.729 4.789 1.00 0.00 N ATOM 221 CZ ARG A 18 8.202 1.491 5.080 1.00 0.00 C ATOM 222 NH1 ARG A 18 9.100 0.884 4.315 1.00 0.00 N ATOM 223 NH2 ARG A 18 7.725 0.859 6.148 1.00 0.00 N ATOM 0 H ARG A 18 7.171 1.520 0.587 1.00 0.00 H new ATOM 0 HA ARG A 18 6.153 2.029 3.248 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.170 3.547 1.007 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.611 4.185 1.491 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.526 5.280 2.656 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.373 4.555 3.760 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.656 2.824 2.884 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.052 4.166 3.939 1.00 0.00 H new ATOM 0 HE ARG A 18 7.098 3.161 5.411 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.478 1.360 3.496 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.413 -0.059 4.546 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.038 1.317 6.747 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.046 -0.084 6.368 1.00 0.00 H new ATOM 237 N CYS A 19 3.707 2.202 2.926 1.00 0.00 N ATOM 238 CA CYS A 19 2.267 2.101 2.793 1.00 0.00 C ATOM 239 C CYS A 19 1.655 3.491 2.818 1.00 0.00 C ATOM 240 O CYS A 19 1.498 4.090 3.883 1.00 0.00 O ATOM 241 CB CYS A 19 1.685 1.244 3.921 1.00 0.00 C ATOM 242 SG CYS A 19 -0.132 1.098 3.895 1.00 0.00 S ATOM 0 H CYS A 19 4.029 2.407 3.872 1.00 0.00 H new ATOM 0 HA CYS A 19 2.030 1.623 1.843 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.118 0.246 3.863 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.990 1.669 4.878 1.00 0.00 H new ATOM 247 N TRP A 20 1.353 4.016 1.643 1.00 0.00 N ATOM 248 CA TRP A 20 0.755 5.333 1.535 1.00 0.00 C ATOM 249 C TRP A 20 -0.757 5.205 1.394 1.00 0.00 C ATOM 250 O TRP A 20 -1.252 4.662 0.405 1.00 0.00 O ATOM 251 CB TRP A 20 1.357 6.105 0.357 1.00 0.00 C ATOM 252 CG TRP A 20 2.727 6.641 0.651 1.00 0.00 C ATOM 253 CD1 TRP A 20 3.923 6.128 0.231 1.00 0.00 C ATOM 254 CD2 TRP A 20 3.045 7.795 1.440 1.00 0.00 C ATOM 255 NE1 TRP A 20 4.958 6.890 0.708 1.00 0.00 N ATOM 256 CE2 TRP A 20 4.447 7.920 1.451 1.00 0.00 C ATOM 257 CE3 TRP A 20 2.280 8.735 2.135 1.00 0.00 C ATOM 258 CZ2 TRP A 20 5.099 8.944 2.132 1.00 0.00 C ATOM 259 CZ3 TRP A 20 2.928 9.753 2.809 1.00 0.00 C ATOM 260 CH2 TRP A 20 4.325 9.851 2.803 1.00 0.00 C ATOM 0 H TRP A 20 1.513 3.549 0.750 1.00 0.00 H new ATOM 0 HA TRP A 20 0.971 5.896 2.443 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.407 5.450 -0.513 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.697 6.932 0.095 1.00 0.00 H new ATOM 0 HD1 TRP A 20 4.036 5.250 -0.387 1.00 0.00 H new ATOM 0 HE1 TRP A 20 5.949 6.717 0.537 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.202 8.667 2.145 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.176 9.020 2.131 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.347 10.485 3.350 1.00 0.00 H new ATOM 0 HH2 TRP A 20 4.801 10.659 3.339 1.00 0.00 H new ATOM 271 N PRO A 21 -1.500 5.682 2.405 1.00 0.00 N ATOM 272 CA PRO A 21 -2.968 5.613 2.430 1.00 0.00 C ATOM 273 C PRO A 21 -3.621 6.332 1.254 1.00 0.00 C ATOM 274 O PRO A 21 -3.084 7.302 0.720 1.00 0.00 O ATOM 275 CB PRO A 21 -3.345 6.303 3.745 1.00 0.00 C ATOM 276 CG PRO A 21 -2.109 6.262 4.575 1.00 0.00 C ATOM 277 CD PRO A 21 -0.964 6.337 3.609 1.00 0.00 C ATOM 0 HA PRO A 21 -3.313 4.582 2.355 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.670 7.329 3.572 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.168 5.787 4.239 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.082 7.095 5.278 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.064 5.346 5.164 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.671 7.368 3.410 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.082 5.822 3.989 1.00 0.00 H new ATOM 285 N THR A 22 -4.786 5.842 0.861 1.00 0.00 N ATOM 286 CA THR A 22 -5.529 6.421 -0.244 1.00 0.00 C ATOM 287 C THR A 22 -6.771 7.147 0.266 1.00 0.00 C ATOM 288 O THR A 22 -6.790 7.638 1.394 1.00 0.00 O ATOM 289 CB THR A 22 -5.950 5.342 -1.261 1.00 0.00 C ATOM 290 OG1 THR A 22 -6.705 4.319 -0.602 1.00 0.00 O ATOM 291 CG2 THR A 22 -4.736 4.726 -1.942 1.00 0.00 C ATOM 0 H THR A 22 -5.239 5.038 1.296 1.00 0.00 H new ATOM 0 HA THR A 22 -4.871 7.134 -0.742 1.00 0.00 H new ATOM 0 HB THR A 22 -6.566 5.817 -2.024 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.223 4.020 0.197 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.064 3.968 -2.654 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.181 5.503 -2.468 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.093 4.265 -1.192 1.00 0.00 H new ATOM 299 N VAL A 23 -7.811 7.194 -0.559 1.00 0.00 N ATOM 300 CA VAL A 23 -9.050 7.863 -0.186 1.00 0.00 C ATOM 301 C VAL A 23 -9.905 6.970 0.710 1.00 0.00 C ATOM 302 O VAL A 23 -10.792 7.444 1.420 1.00 0.00 O ATOM 303 CB VAL A 23 -9.871 8.273 -1.432 1.00 0.00 C ATOM 304 CG1 VAL A 23 -10.945 9.286 -1.063 1.00 0.00 C ATOM 305 CG2 VAL A 23 -8.963 8.831 -2.520 1.00 0.00 C ATOM 0 H VAL A 23 -7.820 6.777 -1.490 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.773 8.763 0.362 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.361 7.380 -1.820 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.509 9.559 -1.955 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.620 8.849 -0.327 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.477 10.176 -0.643 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.563 9.112 -3.386 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.438 9.708 -2.142 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.237 8.072 -2.813 1.00 0.00 H new ATOM 315 N THR A 24 -9.633 5.678 0.682 1.00 0.00 N ATOM 316 CA THR A 24 -10.385 4.733 1.488 1.00 0.00 C ATOM 317 C THR A 24 -9.617 4.369 2.757 1.00 0.00 C ATOM 318 O THR A 24 -8.476 3.910 2.691 1.00 0.00 O ATOM 319 CB THR A 24 -10.696 3.461 0.681 1.00 0.00 C ATOM 320 OG1 THR A 24 -10.928 3.808 -0.690 1.00 0.00 O ATOM 321 CG2 THR A 24 -11.918 2.748 1.240 1.00 0.00 C ATOM 0 H THR A 24 -8.899 5.259 0.111 1.00 0.00 H new ATOM 0 HA THR A 24 -11.324 5.208 1.773 1.00 0.00 H new ATOM 0 HB THR A 24 -9.841 2.788 0.753 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.124 2.997 -1.204 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.117 1.852 0.652 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.733 2.468 2.277 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.781 3.413 1.192 1.00 0.00 H new ATOM 329 N PRO A 25 -10.228 4.596 3.933 1.00 0.00 N ATOM 330 CA PRO A 25 -9.610 4.285 5.227 1.00 0.00 C ATOM 331 C PRO A 25 -9.248 2.807 5.346 1.00 0.00 C ATOM 332 O PRO A 25 -10.123 1.945 5.414 1.00 0.00 O ATOM 333 CB PRO A 25 -10.692 4.657 6.248 1.00 0.00 C ATOM 334 CG PRO A 25 -11.584 5.611 5.533 1.00 0.00 C ATOM 335 CD PRO A 25 -11.569 5.185 4.094 1.00 0.00 C ATOM 0 HA PRO A 25 -8.675 4.825 5.372 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.241 3.776 6.580 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.256 5.114 7.136 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.595 5.580 5.939 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.228 6.635 5.641 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.355 4.461 3.880 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.721 6.030 3.422 1.00 0.00 H new ATOM 343 N GLY A 26 -7.952 2.524 5.359 1.00 0.00 N ATOM 344 CA GLY A 26 -7.490 1.153 5.457 1.00 0.00 C ATOM 345 C GLY A 26 -6.894 0.677 4.151 1.00 0.00 C ATOM 346 O GLY A 26 -6.274 -0.385 4.084 1.00 0.00 O ATOM 0 H GLY A 26 -7.210 3.222 5.303 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.745 1.074 6.249 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.322 0.506 5.736 1.00 0.00 H new ATOM 350 N VAL A 27 -7.089 1.475 3.111 1.00 0.00 N ATOM 351 CA VAL A 27 -6.579 1.166 1.788 1.00 0.00 C ATOM 352 C VAL A 27 -5.394 2.066 1.465 1.00 0.00 C ATOM 353 O VAL A 27 -5.462 3.284 1.645 1.00 0.00 O ATOM 354 CB VAL A 27 -7.666 1.359 0.710 1.00 0.00 C ATOM 355 CG1 VAL A 27 -7.133 1.037 -0.679 1.00 0.00 C ATOM 356 CG2 VAL A 27 -8.891 0.516 1.025 1.00 0.00 C ATOM 0 H VAL A 27 -7.605 2.353 3.163 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.267 0.122 1.787 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.959 2.409 0.718 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.924 1.183 -1.415 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.296 1.696 -0.910 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.797 0.001 -0.708 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.645 0.667 0.253 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.610 -0.537 1.057 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.298 0.812 1.992 1.00 0.00 H new ATOM 366 N GLY A 28 -4.316 1.470 0.993 1.00 0.00 N ATOM 367 CA GLY A 28 -3.140 2.224 0.652 1.00 0.00 C ATOM 368 C GLY A 28 -2.336 1.528 -0.419 1.00 0.00 C ATOM 369 O GLY A 28 -2.634 0.388 -0.778 1.00 0.00 O ATOM 0 H GLY A 28 -4.237 0.465 0.839 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.429 3.216 0.306 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.524 2.363 1.540 1.00 0.00 H new ATOM 373 N ILE A 29 -1.320 2.202 -0.919 1.00 0.00 N ATOM 374 CA ILE A 29 -0.472 1.643 -1.958 1.00 0.00 C ATOM 375 C ILE A 29 0.975 1.541 -1.500 1.00 0.00 C ATOM 376 O ILE A 29 1.492 2.410 -0.793 1.00 0.00 O ATOM 377 CB ILE A 29 -0.558 2.456 -3.271 1.00 0.00 C ATOM 378 CG1 ILE A 29 0.579 2.091 -4.236 1.00 0.00 C ATOM 379 CG2 ILE A 29 -0.553 3.951 -2.984 1.00 0.00 C ATOM 380 CD1 ILE A 29 0.418 2.680 -5.622 1.00 0.00 C ATOM 0 H ILE A 29 -1.059 3.142 -0.622 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.844 0.638 -2.157 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.501 2.198 -3.753 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.524 2.432 -3.814 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.639 1.006 -4.317 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.614 4.502 -3.923 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.409 4.204 -2.358 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.368 4.219 -2.465 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.259 2.378 -6.246 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.510 2.319 -6.065 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.389 3.767 -5.554 1.00 0.00 H new ATOM 392 N CYS A 30 1.599 0.457 -1.905 1.00 0.00 N ATOM 393 CA CYS A 30 2.989 0.182 -1.577 1.00 0.00 C ATOM 394 C CYS A 30 3.906 0.945 -2.515 1.00 0.00 C ATOM 395 O CYS A 30 3.687 0.984 -3.728 1.00 0.00 O ATOM 396 CB CYS A 30 3.266 -1.312 -1.676 1.00 0.00 C ATOM 397 SG CYS A 30 2.023 -2.347 -0.836 1.00 0.00 S ATOM 0 H CYS A 30 1.158 -0.265 -2.474 1.00 0.00 H new ATOM 0 HA CYS A 30 3.180 0.508 -0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.310 -1.595 -2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.247 -1.519 -1.248 1.00 0.00 H new ATOM 402 N SER A 31 4.924 1.551 -1.945 1.00 0.00 N ATOM 403 CA SER A 31 5.880 2.328 -2.708 1.00 0.00 C ATOM 404 C SER A 31 7.182 1.555 -2.900 1.00 0.00 C ATOM 405 O SER A 31 7.278 0.395 -2.501 1.00 0.00 O ATOM 406 CB SER A 31 6.116 3.647 -1.985 1.00 0.00 C ATOM 407 OG SER A 31 4.918 4.073 -1.379 1.00 0.00 O ATOM 0 H SER A 31 5.114 1.520 -0.943 1.00 0.00 H new ATOM 0 HA SER A 31 5.484 2.529 -3.704 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.894 3.526 -1.231 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.468 4.401 -2.689 1.00 0.00 H new ATOM 0 HG SER A 31 4.976 5.030 -1.176 1.00 0.00 H new ATOM 413 N SER A 32 8.168 2.202 -3.519 1.00 0.00 N ATOM 414 CA SER A 32 9.466 1.591 -3.792 1.00 0.00 C ATOM 415 C SER A 32 10.070 0.931 -2.556 1.00 0.00 C ATOM 416 O SER A 32 10.492 -0.227 -2.608 1.00 0.00 O ATOM 417 CB SER A 32 10.419 2.656 -4.329 1.00 0.00 C ATOM 418 OG SER A 32 9.783 3.428 -5.334 1.00 0.00 O ATOM 0 H SER A 32 8.089 3.165 -3.845 1.00 0.00 H new ATOM 0 HA SER A 32 9.315 0.806 -4.533 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.745 3.304 -3.516 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.312 2.182 -4.736 1.00 0.00 H new ATOM 0 HG SER A 32 9.688 2.891 -6.148 1.00 0.00 H new ATOM 424 N SER A 33 10.102 1.668 -1.460 1.00 0.00 N ATOM 425 CA SER A 33 10.652 1.187 -0.210 1.00 0.00 C ATOM 426 C SER A 33 9.945 1.897 0.929 1.00 0.00 C ATOM 427 O SER A 33 10.227 1.595 2.104 1.00 0.00 O ATOM 428 CB SER A 33 12.162 1.438 -0.154 1.00 0.00 C ATOM 429 OG SER A 33 12.814 0.850 -1.269 1.00 0.00 O ATOM 430 OXT SER A 33 9.089 2.756 0.625 1.00 0.00 O ATOM 0 H SER A 33 9.745 2.622 -1.414 1.00 0.00 H new ATOM 0 HA SER A 33 10.496 0.112 -0.125 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.356 2.510 -0.138 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.569 1.026 0.769 1.00 0.00 H new ATOM 0 HG SER A 33 13.777 1.024 -1.214 1.00 0.00 H new TER 436 SER A 33