USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 173 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.211 (180deg=-0.211) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.709 K(o=0.71,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0118 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -0.0351 USER MOD Single : A 21 ASN :FLIP amide:sc= -0.381 F(o=-1.7,f=-0.38) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -155:sc= 0.919 (180deg=-0.782) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.521 9.729 -0.019 1.00 0.00 N ATOM 2 CA GLY A 1 3.567 10.234 -0.991 1.00 0.00 C ATOM 3 C GLY A 1 3.597 9.469 -2.304 1.00 0.00 C ATOM 4 O GLY A 1 2.672 9.572 -3.108 1.00 0.00 O ATOM 0 H2 GLY A 1 4.455 10.289 0.855 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.564 10.181 -0.569 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.776 11.286 -1.185 1.00 0.00 H new ATOM 8 N SER A 2 4.656 8.705 -2.525 1.00 0.00 N ATOM 9 CA SER A 2 4.799 7.930 -3.746 1.00 0.00 C ATOM 10 C SER A 2 4.213 6.533 -3.583 1.00 0.00 C ATOM 11 O SER A 2 4.179 5.984 -2.480 1.00 0.00 O ATOM 12 CB SER A 2 6.273 7.839 -4.137 1.00 0.00 C ATOM 13 OG SER A 2 6.867 9.126 -4.179 1.00 0.00 O ATOM 0 H SER A 2 5.432 8.606 -1.871 1.00 0.00 H new ATOM 0 HA SER A 2 4.247 8.437 -4.537 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.805 7.212 -3.421 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.366 7.360 -5.111 1.00 0.00 H new ATOM 0 HG SER A 2 7.811 9.043 -4.430 1.00 0.00 H new ATOM 19 N LEU A 3 3.761 5.959 -4.687 1.00 0.00 N ATOM 20 CA LEU A 3 3.189 4.621 -4.677 1.00 0.00 C ATOM 21 C LEU A 3 4.312 3.596 -4.587 1.00 0.00 C ATOM 22 O LEU A 3 5.284 3.680 -5.336 1.00 0.00 O ATOM 23 CB LEU A 3 2.367 4.386 -5.949 1.00 0.00 C ATOM 24 CG LEU A 3 1.428 5.530 -6.347 1.00 0.00 C ATOM 25 CD1 LEU A 3 0.694 5.192 -7.634 1.00 0.00 C ATOM 26 CD2 LEU A 3 0.436 5.832 -5.234 1.00 0.00 C ATOM 0 H LEU A 3 3.779 6.401 -5.606 1.00 0.00 H new ATOM 0 HA LEU A 3 2.530 4.518 -3.815 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.053 4.198 -6.775 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.774 3.482 -5.816 1.00 0.00 H new ATOM 0 HG LEU A 3 2.033 6.421 -6.514 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.032 6.015 -7.902 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.417 5.033 -8.434 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.106 4.285 -7.490 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.219 6.647 -5.541 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.162 4.944 -5.029 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.977 6.121 -4.333 1.00 0.00 H new ATOM 38 N CYS A 4 4.196 2.648 -3.668 1.00 0.00 N ATOM 39 CA CYS A 4 5.234 1.639 -3.500 1.00 0.00 C ATOM 40 C CYS A 4 5.112 0.540 -4.550 1.00 0.00 C ATOM 41 O CYS A 4 6.008 0.372 -5.377 1.00 0.00 O ATOM 42 CB CYS A 4 5.193 1.067 -2.086 1.00 0.00 C ATOM 43 SG CYS A 4 5.477 2.331 -0.805 1.00 0.00 S ATOM 0 H CYS A 4 3.403 2.556 -3.033 1.00 0.00 H new ATOM 0 HA CYS A 4 6.203 2.116 -3.645 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.224 0.596 -1.917 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.947 0.286 -1.993 1.00 0.00 H new ATOM 48 N GLY A 5 4.006 -0.198 -4.542 1.00 0.00 N ATOM 49 CA GLY A 5 3.843 -1.240 -5.532 1.00 0.00 C ATOM 50 C GLY A 5 2.705 -2.198 -5.247 1.00 0.00 C ATOM 51 O GLY A 5 1.923 -2.511 -6.144 1.00 0.00 O ATOM 0 H GLY A 5 3.236 -0.095 -3.881 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.678 -0.778 -6.505 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.771 -1.807 -5.602 1.00 0.00 H new ATOM 55 N ASP A 6 2.620 -2.694 -4.021 1.00 0.00 N ATOM 56 CA ASP A 6 1.579 -3.655 -3.674 1.00 0.00 C ATOM 57 C ASP A 6 0.294 -2.979 -3.197 1.00 0.00 C ATOM 58 O ASP A 6 0.305 -1.857 -2.679 1.00 0.00 O ATOM 59 CB ASP A 6 2.089 -4.650 -2.628 1.00 0.00 C ATOM 60 CG ASP A 6 1.078 -5.737 -2.320 1.00 0.00 C ATOM 61 OD1 ASP A 6 0.396 -6.205 -3.257 1.00 0.00 O ATOM 62 OD2 ASP A 6 0.982 -6.140 -1.145 1.00 0.00 O ATOM 0 H ASP A 6 3.251 -2.452 -3.257 1.00 0.00 H new ATOM 0 HA ASP A 6 1.331 -4.198 -4.586 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.012 -5.107 -2.985 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.333 -4.115 -1.710 1.00 0.00 H new ATOM 67 N THR A 7 -0.811 -3.682 -3.396 1.00 0.00 N ATOM 68 CA THR A 7 -2.131 -3.208 -3.017 1.00 0.00 C ATOM 69 C THR A 7 -2.428 -3.518 -1.551 1.00 0.00 C ATOM 70 O THR A 7 -1.863 -4.446 -0.980 1.00 0.00 O ATOM 71 CB THR A 7 -3.213 -3.858 -3.898 1.00 0.00 C ATOM 72 OG1 THR A 7 -3.168 -5.284 -3.762 1.00 0.00 O ATOM 73 CG2 THR A 7 -3.025 -3.480 -5.360 1.00 0.00 C ATOM 0 H THR A 7 -0.815 -4.606 -3.829 1.00 0.00 H new ATOM 0 HA THR A 7 -2.144 -2.128 -3.161 1.00 0.00 H new ATOM 0 HB THR A 7 -4.184 -3.491 -3.566 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.861 -5.688 -4.325 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.802 -3.952 -5.961 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.091 -2.397 -5.467 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.047 -3.819 -5.701 1.00 0.00 H new ATOM 81 N CYS A 8 -3.320 -2.749 -0.943 1.00 0.00 N ATOM 82 CA CYS A 8 -3.674 -2.974 0.452 1.00 0.00 C ATOM 83 C CYS A 8 -5.190 -3.001 0.621 1.00 0.00 C ATOM 84 O CYS A 8 -5.718 -2.641 1.667 1.00 0.00 O ATOM 85 CB CYS A 8 -3.059 -1.887 1.345 1.00 0.00 C ATOM 86 SG CYS A 8 -3.037 -2.303 3.122 1.00 0.00 S ATOM 0 H CYS A 8 -3.808 -1.971 -1.388 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.273 -3.941 0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.038 -1.696 1.015 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.617 -0.961 1.207 1.00 0.00 H new ATOM 91 N PHE A 9 -5.896 -3.431 -0.418 1.00 0.00 N ATOM 92 CA PHE A 9 -7.344 -3.499 -0.362 1.00 0.00 C ATOM 93 C PHE A 9 -7.809 -4.876 0.107 1.00 0.00 C ATOM 94 O PHE A 9 -8.920 -5.026 0.604 1.00 0.00 O ATOM 95 CB PHE A 9 -7.951 -3.136 -1.724 1.00 0.00 C ATOM 96 CG PHE A 9 -7.683 -4.113 -2.840 1.00 0.00 C ATOM 97 CD1 PHE A 9 -8.411 -5.288 -2.954 1.00 0.00 C ATOM 98 CD2 PHE A 9 -6.722 -3.833 -3.794 1.00 0.00 C ATOM 99 CE1 PHE A 9 -8.175 -6.168 -3.993 1.00 0.00 C ATOM 100 CE2 PHE A 9 -6.483 -4.707 -4.838 1.00 0.00 C ATOM 101 CZ PHE A 9 -7.210 -5.877 -4.936 1.00 0.00 C ATOM 0 H PHE A 9 -5.489 -3.735 -1.302 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.696 -2.770 0.368 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.030 -3.035 -1.605 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -7.571 -2.159 -2.022 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -9.171 -5.518 -2.222 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.151 -2.919 -3.723 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -8.745 -7.082 -4.067 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.729 -4.475 -5.576 1.00 0.00 H new ATOM 0 HZ PHE A 9 -7.024 -6.563 -5.749 1.00 0.00 H new ATOM 111 N VAL A 10 -6.950 -5.878 -0.069 1.00 0.00 N ATOM 112 CA VAL A 10 -7.277 -7.243 0.328 1.00 0.00 C ATOM 113 C VAL A 10 -7.278 -7.387 1.846 1.00 0.00 C ATOM 114 O VAL A 10 -8.298 -7.708 2.452 1.00 0.00 O ATOM 115 CB VAL A 10 -6.277 -8.259 -0.270 1.00 0.00 C ATOM 116 CG1 VAL A 10 -6.708 -9.687 0.034 1.00 0.00 C ATOM 117 CG2 VAL A 10 -6.128 -8.051 -1.770 1.00 0.00 C ATOM 0 H VAL A 10 -6.024 -5.769 -0.483 1.00 0.00 H new ATOM 0 HA VAL A 10 -8.274 -7.454 -0.058 1.00 0.00 H new ATOM 0 HB VAL A 10 -5.306 -8.091 0.196 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.989 -10.384 -0.397 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -6.752 -9.832 1.113 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -7.693 -9.869 -0.397 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.420 -8.777 -2.169 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -7.096 -8.184 -2.254 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.762 -7.043 -1.963 1.00 0.00 H new ATOM 127 N LEU A 11 -6.126 -7.146 2.449 1.00 0.00 N ATOM 128 CA LEU A 11 -5.979 -7.244 3.895 1.00 0.00 C ATOM 129 C LEU A 11 -4.861 -6.315 4.351 1.00 0.00 C ATOM 130 O LEU A 11 -5.031 -5.508 5.262 1.00 0.00 O ATOM 131 CB LEU A 11 -5.677 -8.700 4.293 1.00 0.00 C ATOM 132 CG LEU A 11 -6.012 -9.096 5.740 1.00 0.00 C ATOM 133 CD1 LEU A 11 -5.046 -8.462 6.730 1.00 0.00 C ATOM 134 CD2 LEU A 11 -7.446 -8.717 6.078 1.00 0.00 C ATOM 0 H LEU A 11 -5.273 -6.879 1.958 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.907 -6.943 4.382 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.228 -9.359 3.622 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.617 -8.888 4.124 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.907 -10.178 5.820 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.313 -8.764 7.743 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.031 -8.791 6.509 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.102 -7.376 6.648 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.666 -9.005 7.106 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.573 -7.640 5.967 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.128 -9.234 5.403 1.00 0.00 H new ATOM 146 N GLY A 12 -3.721 -6.444 3.695 1.00 0.00 N ATOM 147 CA GLY A 12 -2.568 -5.632 4.012 1.00 0.00 C ATOM 148 C GLY A 12 -1.519 -5.753 2.934 1.00 0.00 C ATOM 149 O GLY A 12 -1.326 -6.837 2.384 1.00 0.00 O ATOM 0 H GLY A 12 -3.573 -7.109 2.936 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.869 -4.590 4.118 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.150 -5.943 4.970 1.00 0.00 H new ATOM 153 N CYS A 13 -0.863 -4.651 2.613 1.00 0.00 N ATOM 154 CA CYS A 13 0.157 -4.653 1.576 1.00 0.00 C ATOM 155 C CYS A 13 1.474 -5.225 2.080 1.00 0.00 C ATOM 156 O CYS A 13 1.851 -5.041 3.239 1.00 0.00 O ATOM 157 CB CYS A 13 0.364 -3.243 1.016 1.00 0.00 C ATOM 158 SG CYS A 13 0.310 -1.914 2.264 1.00 0.00 S ATOM 0 H CYS A 13 -1.017 -3.744 3.054 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.197 -5.300 0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.327 -3.206 0.507 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.401 -3.049 0.264 1.00 0.00 H new ATOM 163 N ASN A 14 2.157 -5.927 1.187 1.00 0.00 N ATOM 164 CA ASN A 14 3.438 -6.554 1.479 1.00 0.00 C ATOM 165 C ASN A 14 4.506 -5.507 1.768 1.00 0.00 C ATOM 166 O ASN A 14 5.499 -5.790 2.445 1.00 0.00 O ATOM 167 CB ASN A 14 3.868 -7.432 0.302 1.00 0.00 C ATOM 168 CG ASN A 14 3.058 -8.711 0.207 1.00 0.00 C ATOM 169 OD1 ASN A 14 3.344 -9.692 0.892 1.00 0.00 O ATOM 170 ND2 ASN A 14 2.020 -8.700 -0.615 1.00 0.00 N ATOM 0 H ASN A 14 1.835 -6.079 0.231 1.00 0.00 H new ATOM 0 HA ASN A 14 3.322 -7.174 2.368 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.762 -6.869 -0.625 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.924 -7.681 0.405 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.425 -9.525 -0.696 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.815 -7.867 -1.167 1.00 0.00 H new ATOM 177 N ASP A 15 4.294 -4.298 1.253 1.00 0.00 N ATOM 178 CA ASP A 15 5.223 -3.189 1.452 1.00 0.00 C ATOM 179 C ASP A 15 5.218 -2.754 2.916 1.00 0.00 C ATOM 180 O ASP A 15 4.520 -1.817 3.295 1.00 0.00 O ATOM 181 CB ASP A 15 4.855 -1.997 0.559 1.00 0.00 C ATOM 182 CG ASP A 15 4.941 -2.301 -0.925 1.00 0.00 C ATOM 183 OD1 ASP A 15 6.005 -2.769 -1.376 1.00 0.00 O ATOM 184 OD2 ASP A 15 3.947 -2.046 -1.646 1.00 0.00 O ATOM 0 H ASP A 15 3.478 -4.061 0.689 1.00 0.00 H new ATOM 0 HA ASP A 15 6.221 -3.532 1.179 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.841 -1.674 0.797 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.518 -1.163 0.790 1.00 0.00 H new ATOM 189 N SER A 16 5.985 -3.460 3.736 1.00 0.00 N ATOM 190 CA SER A 16 6.069 -3.184 5.165 1.00 0.00 C ATOM 191 C SER A 16 6.579 -1.776 5.451 1.00 0.00 C ATOM 192 O SER A 16 6.202 -1.154 6.442 1.00 0.00 O ATOM 193 CB SER A 16 6.964 -4.226 5.835 1.00 0.00 C ATOM 194 OG SER A 16 8.146 -4.441 5.080 1.00 0.00 O ATOM 0 H SER A 16 6.567 -4.240 3.430 1.00 0.00 H new ATOM 0 HA SER A 16 5.062 -3.245 5.578 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.225 -3.894 6.840 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.420 -5.164 5.941 1.00 0.00 H new ATOM 0 HG SER A 16 8.704 -5.110 5.529 1.00 0.00 H new ATOM 200 N SER A 17 7.432 -1.277 4.576 1.00 0.00 N ATOM 201 CA SER A 17 7.988 0.060 4.730 1.00 0.00 C ATOM 202 C SER A 17 7.104 1.095 4.035 1.00 0.00 C ATOM 203 O SER A 17 7.586 2.131 3.575 1.00 0.00 O ATOM 204 CB SER A 17 9.404 0.098 4.156 1.00 0.00 C ATOM 205 OG SER A 17 10.203 -0.927 4.721 1.00 0.00 O ATOM 0 H SER A 17 7.757 -1.777 3.748 1.00 0.00 H new ATOM 0 HA SER A 17 8.026 0.305 5.791 1.00 0.00 H new ATOM 0 HB2 SER A 17 9.366 -0.020 3.073 1.00 0.00 H new ATOM 0 HB3 SER A 17 9.856 1.070 4.355 1.00 0.00 H new ATOM 0 HG SER A 17 11.105 -0.887 4.339 1.00 0.00 H new ATOM 211 N CYS A 18 5.813 0.806 3.966 1.00 0.00 N ATOM 212 CA CYS A 18 4.851 1.689 3.329 1.00 0.00 C ATOM 213 C CYS A 18 3.537 1.677 4.099 1.00 0.00 C ATOM 214 O CYS A 18 3.242 0.725 4.820 1.00 0.00 O ATOM 215 CB CYS A 18 4.607 1.249 1.883 1.00 0.00 C ATOM 216 SG CYS A 18 6.089 1.288 0.821 1.00 0.00 S ATOM 0 H CYS A 18 5.405 -0.046 4.350 1.00 0.00 H new ATOM 0 HA CYS A 18 5.255 2.702 3.330 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.205 0.236 1.888 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.844 1.892 1.445 1.00 0.00 H new ATOM 221 N SER A 19 2.750 2.732 3.950 1.00 0.00 N ATOM 222 CA SER A 19 1.474 2.817 4.634 1.00 0.00 C ATOM 223 C SER A 19 0.373 2.220 3.783 1.00 0.00 C ATOM 224 O SER A 19 0.461 2.175 2.550 1.00 0.00 O ATOM 225 CB SER A 19 1.131 4.256 5.006 1.00 0.00 C ATOM 226 OG SER A 19 -0.116 4.341 5.676 1.00 0.00 O ATOM 0 H SER A 19 2.973 3.536 3.364 1.00 0.00 H new ATOM 0 HA SER A 19 1.558 2.244 5.557 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.915 4.664 5.644 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.102 4.868 4.105 1.00 0.00 H new ATOM 0 HG SER A 19 -0.303 5.276 5.901 1.00 0.00 H new ATOM 232 N CYS A 20 -0.658 1.776 4.460 1.00 0.00 N ATOM 233 CA CYS A 20 -1.812 1.168 3.815 1.00 0.00 C ATOM 234 C CYS A 20 -2.782 2.232 3.310 1.00 0.00 C ATOM 235 O CYS A 20 -3.861 2.433 3.868 1.00 0.00 O ATOM 236 CB CYS A 20 -2.521 0.206 4.773 1.00 0.00 C ATOM 237 SG CYS A 20 -3.912 -0.710 4.025 1.00 0.00 S ATOM 0 H CYS A 20 -0.727 1.823 5.477 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.456 0.600 2.955 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.793 -0.510 5.155 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.891 0.771 5.628 1.00 0.00 H new ATOM 242 N ASN A 21 -2.399 2.904 2.239 1.00 0.00 N ATOM 243 CA ASN A 21 -3.246 3.925 1.645 1.00 0.00 C ATOM 244 C ASN A 21 -4.156 3.257 0.627 1.00 0.00 C ATOM 245 O ASN A 21 -3.807 3.144 -0.549 1.00 0.00 O ATOM 246 CB ASN A 21 -2.397 5.014 0.979 1.00 0.00 C ATOM 247 CG ASN A 21 -3.198 6.233 0.531 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.503 6.236 0.765 1.00 0.00 O flip ATOM 249 ND2 ASN A 21 -2.636 7.179 -0.019 1.00 0.00 N flip ATOM 0 H ASN A 21 -1.508 2.762 1.763 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.845 4.405 2.419 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.624 5.336 1.676 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.889 4.587 0.114 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.630 7.148 -0.186 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.176 7.995 -0.308 1.00 0.00 H new ATOM 256 N TYR A 22 -5.303 2.784 1.112 1.00 0.00 N ATOM 257 CA TYR A 22 -6.282 2.081 0.287 1.00 0.00 C ATOM 258 C TYR A 22 -6.461 2.741 -1.075 1.00 0.00 C ATOM 259 O TYR A 22 -6.551 3.964 -1.181 1.00 0.00 O ATOM 260 CB TYR A 22 -7.634 2.000 1.004 1.00 0.00 C ATOM 261 CG TYR A 22 -7.626 1.124 2.238 1.00 0.00 C ATOM 262 CD1 TYR A 22 -7.008 1.541 3.411 1.00 0.00 C ATOM 263 CD2 TYR A 22 -8.249 -0.118 2.232 1.00 0.00 C ATOM 264 CE1 TYR A 22 -7.007 0.745 4.539 1.00 0.00 C ATOM 265 CE2 TYR A 22 -8.254 -0.919 3.357 1.00 0.00 C ATOM 266 CZ TYR A 22 -7.631 -0.484 4.507 1.00 0.00 C ATOM 267 OH TYR A 22 -7.631 -1.279 5.629 1.00 0.00 O ATOM 0 H TYR A 22 -5.579 2.878 2.089 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.897 1.074 0.125 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -7.944 3.006 1.287 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.381 1.621 0.307 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.520 2.504 3.441 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.737 -0.463 1.333 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.520 1.083 5.442 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -8.744 -1.881 3.336 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.114 -2.111 5.441 1.00 0.00 H new ATOM 277 N PRO A 23 -6.495 1.926 -2.139 1.00 0.00 N ATOM 278 CA PRO A 23 -6.394 0.475 -2.042 1.00 0.00 C ATOM 279 C PRO A 23 -4.984 -0.079 -2.299 1.00 0.00 C ATOM 280 O PRO A 23 -4.841 -1.207 -2.770 1.00 0.00 O ATOM 281 CB PRO A 23 -7.337 0.044 -3.162 1.00 0.00 C ATOM 282 CG PRO A 23 -7.195 1.102 -4.216 1.00 0.00 C ATOM 283 CD PRO A 23 -6.664 2.347 -3.535 1.00 0.00 C ATOM 0 HA PRO A 23 -6.632 0.111 -1.043 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.067 -0.938 -3.550 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.365 -0.025 -2.808 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.514 0.773 -5.001 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -8.155 1.303 -4.690 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.721 2.673 -3.973 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.361 3.181 -3.622 1.00 0.00 H new ATOM 291 N ILE A 24 -3.945 0.693 -1.994 1.00 0.00 N ATOM 292 CA ILE A 24 -2.568 0.238 -2.218 1.00 0.00 C ATOM 293 C ILE A 24 -1.636 0.652 -1.081 1.00 0.00 C ATOM 294 O ILE A 24 -2.081 1.108 -0.034 1.00 0.00 O ATOM 295 CB ILE A 24 -2.004 0.796 -3.549 1.00 0.00 C ATOM 296 CG1 ILE A 24 -2.177 2.317 -3.607 1.00 0.00 C ATOM 297 CG2 ILE A 24 -2.675 0.129 -4.743 1.00 0.00 C ATOM 298 CD1 ILE A 24 -1.627 2.943 -4.870 1.00 0.00 C ATOM 0 H ILE A 24 -4.024 1.628 -1.595 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.609 -0.850 -2.262 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.939 0.570 -3.592 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.237 2.557 -3.525 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.681 2.764 -2.745 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.263 0.537 -5.666 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.495 -0.945 -4.708 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.748 0.318 -4.710 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.785 4.021 -4.840 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.560 2.735 -4.944 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.140 2.525 -5.736 1.00 0.00 H new ATOM 310 N CYS A 25 -0.342 0.478 -1.297 1.00 0.00 N ATOM 311 CA CYS A 25 0.663 0.834 -0.307 1.00 0.00 C ATOM 312 C CYS A 25 1.477 2.019 -0.826 1.00 0.00 C ATOM 313 O CYS A 25 1.871 2.038 -1.997 1.00 0.00 O ATOM 314 CB CYS A 25 1.573 -0.363 -0.026 1.00 0.00 C ATOM 315 SG CYS A 25 1.849 -0.697 1.744 1.00 0.00 S ATOM 0 H CYS A 25 0.040 0.088 -2.159 1.00 0.00 H new ATOM 0 HA CYS A 25 0.176 1.115 0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.140 -1.250 -0.488 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.537 -0.192 -0.506 1.00 0.00 H new ATOM 320 N VAL A 26 1.705 3.021 0.019 1.00 0.00 N ATOM 321 CA VAL A 26 2.448 4.210 -0.399 1.00 0.00 C ATOM 322 C VAL A 26 3.486 4.632 0.639 1.00 0.00 C ATOM 323 O VAL A 26 3.351 4.341 1.828 1.00 0.00 O ATOM 324 CB VAL A 26 1.515 5.415 -0.671 1.00 0.00 C ATOM 325 CG1 VAL A 26 0.470 5.074 -1.723 1.00 0.00 C ATOM 326 CG2 VAL A 26 0.851 5.892 0.612 1.00 0.00 C ATOM 0 H VAL A 26 1.390 3.036 0.989 1.00 0.00 H new ATOM 0 HA VAL A 26 2.952 3.927 -1.323 1.00 0.00 H new ATOM 0 HB VAL A 26 2.129 6.228 -1.058 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.171 5.939 -1.893 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.967 4.802 -2.654 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.136 4.237 -1.376 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.201 6.739 0.392 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.259 5.082 1.038 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.616 6.197 1.326 1.00 0.00 H new ATOM 336 N LYS A 27 4.507 5.337 0.174 1.00 0.00 N ATOM 337 CA LYS A 27 5.569 5.833 1.032 1.00 0.00 C ATOM 338 C LYS A 27 6.076 7.157 0.483 1.00 0.00 C ATOM 339 O LYS A 27 6.301 7.287 -0.719 1.00 0.00 O ATOM 340 CB LYS A 27 6.725 4.833 1.114 1.00 0.00 C ATOM 341 CG LYS A 27 7.821 5.260 2.075 1.00 0.00 C ATOM 342 CD LYS A 27 9.071 4.411 1.921 1.00 0.00 C ATOM 343 CE LYS A 27 10.160 4.847 2.889 1.00 0.00 C ATOM 344 NZ LYS A 27 10.525 6.281 2.712 1.00 0.00 N ATOM 0 H LYS A 27 4.621 5.581 -0.810 1.00 0.00 H new ATOM 0 HA LYS A 27 5.169 5.972 2.036 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.336 3.863 1.425 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.153 4.701 0.120 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.069 6.307 1.901 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.455 5.186 3.099 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.825 3.364 2.095 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.440 4.486 0.898 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.822 4.683 3.912 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.045 4.227 2.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.497 6.436 3.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.461 6.534 1.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.871 6.876 3.260 1.00 0.00 H new ATOM 358 N ASP A 28 6.237 8.134 1.371 1.00 0.00 N ATOM 359 CA ASP A 28 6.709 9.472 1.000 1.00 0.00 C ATOM 360 C ASP A 28 5.805 10.077 -0.072 1.00 0.00 C ATOM 361 O ASP A 28 6.256 10.832 -0.930 1.00 0.00 O ATOM 362 CB ASP A 28 8.161 9.437 0.491 1.00 0.00 C ATOM 363 CG ASP A 28 9.066 8.540 1.316 1.00 0.00 C ATOM 364 OD1 ASP A 28 9.067 8.653 2.563 1.00 0.00 O ATOM 365 OD2 ASP A 28 9.784 7.706 0.721 1.00 0.00 O ATOM 0 H ASP A 28 6.045 8.025 2.367 1.00 0.00 H new ATOM 0 HA ASP A 28 6.675 10.092 1.896 1.00 0.00 H new ATOM 0 HB2 ASP A 28 8.168 9.095 -0.544 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.564 10.450 0.494 1.00 0.00 H new