USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 222 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 Set 1.1: A 20 TYR OH : rot 36:sc= 0.0344 USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -50:sc= 0.00929 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 36:sc= 0.506 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.078 10.434 0.901 1.00 0.00 N ATOM 2 CA GLY A 1 -4.544 11.151 2.094 1.00 0.00 C ATOM 3 C GLY A 1 -3.270 10.461 2.592 1.00 0.00 C ATOM 4 O GLY A 1 -2.235 10.520 1.955 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.942 10.908 0.569 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.366 10.442 0.143 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.299 9.451 1.157 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.330 12.189 1.839 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.293 11.165 2.886 1.00 0.00 H new ATOM 10 N CYS A 2 -3.340 9.808 3.727 1.00 0.00 N ATOM 11 CA CYS A 2 -2.135 9.113 4.274 1.00 0.00 C ATOM 12 C CYS A 2 -2.499 7.697 4.738 1.00 0.00 C ATOM 13 O CYS A 2 -3.152 7.517 5.749 1.00 0.00 O ATOM 14 CB CYS A 2 -1.691 9.970 5.464 1.00 0.00 C ATOM 15 SG CYS A 2 -0.037 10.635 5.150 1.00 0.00 S ATOM 0 H CYS A 2 -4.181 9.727 4.298 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.347 9.007 3.528 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.398 10.785 5.622 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.686 9.371 6.375 1.00 0.00 H new ATOM 20 N GLY A 3 -2.080 6.694 4.006 1.00 0.00 N ATOM 21 CA GLY A 3 -2.395 5.288 4.402 1.00 0.00 C ATOM 22 C GLY A 3 -1.119 4.594 4.892 1.00 0.00 C ATOM 23 O GLY A 3 -0.061 4.747 4.312 1.00 0.00 O ATOM 0 H GLY A 3 -1.533 6.789 3.150 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -3.150 5.281 5.188 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.813 4.746 3.554 1.00 0.00 H new ATOM 27 N GLY A 4 -1.210 3.835 5.955 1.00 0.00 N ATOM 28 CA GLY A 4 0.001 3.134 6.481 1.00 0.00 C ATOM 29 C GLY A 4 -0.399 1.798 7.116 1.00 0.00 C ATOM 30 O GLY A 4 -1.304 1.735 7.925 1.00 0.00 O ATOM 0 H GLY A 4 -2.069 3.671 6.480 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.712 2.963 5.673 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.502 3.761 7.219 1.00 0.00 H new ATOM 34 N LEU A 5 0.286 0.734 6.756 1.00 0.00 N ATOM 35 CA LEU A 5 -0.017 -0.621 7.326 1.00 0.00 C ATOM 36 C LEU A 5 -1.463 -1.041 7.022 1.00 0.00 C ATOM 37 O LEU A 5 -2.386 -0.691 7.733 1.00 0.00 O ATOM 38 CB LEU A 5 0.211 -0.494 8.840 1.00 0.00 C ATOM 39 CG LEU A 5 1.418 -1.343 9.260 1.00 0.00 C ATOM 40 CD1 LEU A 5 1.194 -2.803 8.851 1.00 0.00 C ATOM 41 CD2 LEU A 5 2.681 -0.808 8.578 1.00 0.00 C ATOM 0 H LEU A 5 1.052 0.748 6.083 1.00 0.00 H new ATOM 0 HA LEU A 5 0.620 -1.388 6.886 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.380 0.550 9.105 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.679 -0.820 9.379 1.00 0.00 H new ATOM 0 HG LEU A 5 1.537 -1.288 10.342 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.054 -3.401 9.152 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.298 -3.185 9.340 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.070 -2.863 7.770 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.539 -1.411 8.876 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.560 -0.859 7.496 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.844 0.228 8.876 1.00 0.00 H new ATOM 53 N MET A 6 -1.654 -1.795 5.963 1.00 0.00 N ATOM 54 CA MET A 6 -3.024 -2.263 5.577 1.00 0.00 C ATOM 55 C MET A 6 -3.956 -1.066 5.363 1.00 0.00 C ATOM 56 O MET A 6 -5.093 -1.061 5.795 1.00 0.00 O ATOM 57 CB MET A 6 -3.510 -3.140 6.739 1.00 0.00 C ATOM 58 CG MET A 6 -2.674 -4.422 6.799 1.00 0.00 C ATOM 59 SD MET A 6 -3.677 -5.769 7.471 1.00 0.00 S ATOM 60 CE MET A 6 -2.598 -7.128 6.959 1.00 0.00 C ATOM 0 H MET A 6 -0.908 -2.109 5.342 1.00 0.00 H new ATOM 0 HA MET A 6 -3.013 -2.822 4.641 1.00 0.00 H new ATOM 0 HB2 MET A 6 -3.426 -2.595 7.679 1.00 0.00 H new ATOM 0 HB3 MET A 6 -4.563 -3.387 6.606 1.00 0.00 H new ATOM 0 HG2 MET A 6 -2.317 -4.683 5.803 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.793 -4.265 7.422 1.00 0.00 H new ATOM 0 HE1 MET A 6 -3.031 -8.076 7.277 1.00 0.00 H new ATOM 0 HE2 MET A 6 -2.495 -7.122 5.874 1.00 0.00 H new ATOM 0 HE3 MET A 6 -1.617 -7.006 7.417 1.00 0.00 H new ATOM 70 N ALA A 7 -3.475 -0.052 4.688 1.00 0.00 N ATOM 71 CA ALA A 7 -4.328 1.151 4.433 1.00 0.00 C ATOM 72 C ALA A 7 -5.110 0.968 3.128 1.00 0.00 C ATOM 73 O ALA A 7 -4.544 0.665 2.100 1.00 0.00 O ATOM 74 CB ALA A 7 -3.351 2.323 4.318 1.00 0.00 C ATOM 0 H ALA A 7 -2.532 -0.004 4.303 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.059 1.316 5.225 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.906 3.242 4.130 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.790 2.421 5.247 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.660 2.142 3.494 1.00 0.00 H new ATOM 80 N GLY A 8 -6.408 1.141 3.167 1.00 0.00 N ATOM 81 CA GLY A 8 -7.238 0.966 1.934 1.00 0.00 C ATOM 82 C GLY A 8 -6.639 1.762 0.769 1.00 0.00 C ATOM 83 O GLY A 8 -6.542 2.974 0.816 1.00 0.00 O ATOM 0 H GLY A 8 -6.931 1.397 4.004 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.292 -0.090 1.671 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.258 1.300 2.124 1.00 0.00 H new ATOM 87 N CYS A 9 -6.243 1.081 -0.279 1.00 0.00 N ATOM 88 CA CYS A 9 -5.654 1.776 -1.463 1.00 0.00 C ATOM 89 C CYS A 9 -6.672 1.791 -2.610 1.00 0.00 C ATOM 90 O CYS A 9 -7.173 2.832 -2.990 1.00 0.00 O ATOM 91 CB CYS A 9 -4.415 0.949 -1.832 1.00 0.00 C ATOM 92 SG CYS A 9 -3.891 1.348 -3.518 1.00 0.00 S ATOM 0 H CYS A 9 -6.304 0.066 -0.364 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.392 2.814 -1.259 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.606 1.156 -1.131 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.640 -0.115 -1.753 1.00 0.00 H new ATOM 97 N ASP A 10 -6.985 0.635 -3.148 1.00 0.00 N ATOM 98 CA ASP A 10 -7.980 0.544 -4.264 1.00 0.00 C ATOM 99 C ASP A 10 -7.605 1.490 -5.419 1.00 0.00 C ATOM 100 O ASP A 10 -8.304 2.444 -5.704 1.00 0.00 O ATOM 101 CB ASP A 10 -9.318 0.953 -3.635 1.00 0.00 C ATOM 102 CG ASP A 10 -10.467 0.206 -4.322 1.00 0.00 C ATOM 103 OD1 ASP A 10 -10.557 0.278 -5.537 1.00 0.00 O ATOM 104 OD2 ASP A 10 -11.239 -0.422 -3.617 1.00 0.00 O ATOM 0 H ASP A 10 -6.589 -0.259 -2.858 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.018 -0.457 -4.694 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.312 0.728 -2.569 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.462 2.029 -3.733 1.00 0.00 H new ATOM 109 N GLY A 11 -6.510 1.227 -6.088 1.00 0.00 N ATOM 110 CA GLY A 11 -6.100 2.105 -7.223 1.00 0.00 C ATOM 111 C GLY A 11 -4.644 1.825 -7.592 1.00 0.00 C ATOM 112 O GLY A 11 -3.764 1.856 -6.752 1.00 0.00 O ATOM 0 H GLY A 11 -5.885 0.444 -5.897 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.744 1.927 -8.084 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.220 3.153 -6.947 1.00 0.00 H new ATOM 116 N LYS A 12 -4.384 1.558 -8.849 1.00 0.00 N ATOM 117 CA LYS A 12 -2.980 1.279 -9.291 1.00 0.00 C ATOM 118 C LYS A 12 -2.100 2.536 -9.151 1.00 0.00 C ATOM 119 O LYS A 12 -0.887 2.454 -9.198 1.00 0.00 O ATOM 120 CB LYS A 12 -3.094 0.850 -10.762 1.00 0.00 C ATOM 121 CG LYS A 12 -3.554 2.030 -11.629 1.00 0.00 C ATOM 122 CD LYS A 12 -4.820 1.642 -12.400 1.00 0.00 C ATOM 123 CE LYS A 12 -5.654 2.896 -12.684 1.00 0.00 C ATOM 124 NZ LYS A 12 -6.500 3.088 -11.470 1.00 0.00 N ATOM 0 H LYS A 12 -5.084 1.521 -9.590 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.510 0.507 -8.681 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.130 0.484 -11.116 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.801 0.026 -10.853 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.751 2.900 -11.002 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.764 2.311 -12.326 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.552 1.152 -13.336 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.405 0.927 -11.822 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.016 3.762 -12.860 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.268 2.767 -13.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.098 3.930 -11.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.103 2.252 -11.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.889 3.216 -10.638 1.00 0.00 H new ATOM 138 N SER A 13 -2.700 3.692 -8.969 1.00 0.00 N ATOM 139 CA SER A 13 -1.900 4.947 -8.815 1.00 0.00 C ATOM 140 C SER A 13 -2.134 5.564 -7.426 1.00 0.00 C ATOM 141 O SER A 13 -1.921 6.745 -7.222 1.00 0.00 O ATOM 142 CB SER A 13 -2.415 5.880 -9.913 1.00 0.00 C ATOM 143 OG SER A 13 -1.425 6.861 -10.199 1.00 0.00 O ATOM 0 H SER A 13 -3.711 3.818 -8.921 1.00 0.00 H new ATOM 0 HA SER A 13 -0.829 4.767 -8.902 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.648 5.309 -10.812 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.339 6.362 -9.593 1.00 0.00 H new ATOM 0 HG SER A 13 -1.117 7.268 -9.363 1.00 0.00 H new ATOM 149 N THR A 14 -2.566 4.773 -6.473 1.00 0.00 N ATOM 150 CA THR A 14 -2.812 5.307 -5.100 1.00 0.00 C ATOM 151 C THR A 14 -1.515 5.266 -4.284 1.00 0.00 C ATOM 152 O THR A 14 -0.824 4.265 -4.252 1.00 0.00 O ATOM 153 CB THR A 14 -3.867 4.373 -4.495 1.00 0.00 C ATOM 154 OG1 THR A 14 -5.137 4.667 -5.060 1.00 0.00 O ATOM 155 CG2 THR A 14 -3.926 4.563 -2.976 1.00 0.00 C ATOM 0 H THR A 14 -2.759 3.778 -6.589 1.00 0.00 H new ATOM 0 HA THR A 14 -3.149 6.344 -5.108 1.00 0.00 H new ATOM 0 HB THR A 14 -3.598 3.340 -4.714 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.812 4.070 -4.676 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.678 3.896 -2.555 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.953 4.333 -2.542 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.189 5.596 -2.748 1.00 0.00 H new ATOM 163 N PHE A 15 -1.185 6.347 -3.625 1.00 0.00 N ATOM 164 CA PHE A 15 0.066 6.376 -2.809 1.00 0.00 C ATOM 165 C PHE A 15 -0.272 6.270 -1.320 1.00 0.00 C ATOM 166 O PHE A 15 -1.351 6.633 -0.889 1.00 0.00 O ATOM 167 CB PHE A 15 0.721 7.725 -3.122 1.00 0.00 C ATOM 168 CG PHE A 15 1.025 7.808 -4.600 1.00 0.00 C ATOM 169 CD1 PHE A 15 1.839 6.842 -5.204 1.00 0.00 C ATOM 170 CD2 PHE A 15 0.484 8.846 -5.368 1.00 0.00 C ATOM 171 CE1 PHE A 15 2.115 6.914 -6.573 1.00 0.00 C ATOM 172 CE2 PHE A 15 0.759 8.919 -6.740 1.00 0.00 C ATOM 173 CZ PHE A 15 1.574 7.952 -7.342 1.00 0.00 C ATOM 0 H PHE A 15 -1.728 7.211 -3.617 1.00 0.00 H new ATOM 0 HA PHE A 15 0.729 5.543 -3.043 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.058 8.539 -2.830 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.638 7.838 -2.544 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.254 6.040 -4.612 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.145 9.590 -4.903 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.745 6.170 -7.037 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.343 9.720 -7.333 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.785 8.007 -8.400 1.00 0.00 H new ATOM 183 N CYS A 16 0.647 5.775 -0.532 1.00 0.00 N ATOM 184 CA CYS A 16 0.392 5.638 0.932 1.00 0.00 C ATOM 185 C CYS A 16 0.772 6.941 1.656 1.00 0.00 C ATOM 186 O CYS A 16 0.760 8.007 1.069 1.00 0.00 O ATOM 187 CB CYS A 16 1.280 4.474 1.383 1.00 0.00 C ATOM 188 SG CYS A 16 1.013 3.041 0.305 1.00 0.00 S ATOM 0 H CYS A 16 1.566 5.459 -0.841 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.657 5.450 1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.328 4.772 1.354 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.052 4.211 2.416 1.00 0.00 H new ATOM 193 N CYS A 17 1.099 6.867 2.924 1.00 0.00 N ATOM 194 CA CYS A 17 1.468 8.104 3.677 1.00 0.00 C ATOM 195 C CYS A 17 2.974 8.377 3.563 1.00 0.00 C ATOM 196 O CYS A 17 3.392 9.310 2.905 1.00 0.00 O ATOM 197 CB CYS A 17 1.070 7.823 5.130 1.00 0.00 C ATOM 198 SG CYS A 17 1.198 9.347 6.096 1.00 0.00 S ATOM 0 H CYS A 17 1.126 6.005 3.468 1.00 0.00 H new ATOM 0 HA CYS A 17 0.965 8.988 3.285 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.051 7.438 5.171 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.718 7.056 5.554 1.00 0.00 H new ATOM 203 N SER A 18 3.786 7.573 4.200 1.00 0.00 N ATOM 204 CA SER A 18 5.266 7.782 4.135 1.00 0.00 C ATOM 205 C SER A 18 6.004 6.479 4.471 1.00 0.00 C ATOM 206 O SER A 18 5.948 5.991 5.585 1.00 0.00 O ATOM 207 CB SER A 18 5.568 8.865 5.176 1.00 0.00 C ATOM 208 OG SER A 18 5.027 8.481 6.435 1.00 0.00 O ATOM 0 H SER A 18 3.488 6.778 4.765 1.00 0.00 H new ATOM 0 HA SER A 18 5.595 8.080 3.139 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.645 9.012 5.261 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.141 9.817 4.860 1.00 0.00 H new ATOM 0 HG SER A 18 5.112 7.511 6.545 1.00 0.00 H new ATOM 214 N GLY A 19 6.693 5.913 3.511 1.00 0.00 N ATOM 215 CA GLY A 19 7.436 4.639 3.761 1.00 0.00 C ATOM 216 C GLY A 19 6.513 3.436 3.522 1.00 0.00 C ATOM 217 O GLY A 19 6.732 2.366 4.061 1.00 0.00 O ATOM 0 H GLY A 19 6.773 6.279 2.562 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.303 4.579 3.103 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.811 4.622 4.784 1.00 0.00 H new ATOM 221 N TYR A 20 5.487 3.600 2.718 1.00 0.00 N ATOM 222 CA TYR A 20 4.549 2.466 2.440 1.00 0.00 C ATOM 223 C TYR A 20 4.197 2.429 0.944 1.00 0.00 C ATOM 224 O TYR A 20 4.326 3.417 0.246 1.00 0.00 O ATOM 225 CB TYR A 20 3.295 2.764 3.273 1.00 0.00 C ATOM 226 CG TYR A 20 3.627 2.752 4.750 1.00 0.00 C ATOM 227 CD1 TYR A 20 3.833 1.537 5.416 1.00 0.00 C ATOM 228 CD2 TYR A 20 3.722 3.959 5.453 1.00 0.00 C ATOM 229 CE1 TYR A 20 4.131 1.530 6.783 1.00 0.00 C ATOM 230 CE2 TYR A 20 4.022 3.951 6.821 1.00 0.00 C ATOM 231 CZ TYR A 20 4.226 2.736 7.485 1.00 0.00 C ATOM 232 OH TYR A 20 4.516 2.728 8.835 1.00 0.00 O ATOM 0 H TYR A 20 5.259 4.473 2.242 1.00 0.00 H new ATOM 0 HA TYR A 20 4.986 1.501 2.695 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.887 3.735 2.993 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.525 2.022 3.061 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.762 0.605 4.874 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.564 4.896 4.940 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.288 0.593 7.296 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.096 4.882 7.363 1.00 0.00 H new ATOM 0 HH TYR A 20 5.147 2.004 9.030 1.00 0.00 H new ATOM 242 N ASN A 21 3.748 1.298 0.451 1.00 0.00 N ATOM 243 CA ASN A 21 3.384 1.198 -0.999 1.00 0.00 C ATOM 244 C ASN A 21 2.077 0.414 -1.174 1.00 0.00 C ATOM 245 O ASN A 21 1.872 -0.611 -0.551 1.00 0.00 O ATOM 246 CB ASN A 21 4.547 0.441 -1.651 1.00 0.00 C ATOM 247 CG ASN A 21 4.292 0.302 -3.156 1.00 0.00 C ATOM 248 OD1 ASN A 21 4.129 -0.794 -3.656 1.00 0.00 O ATOM 249 ND2 ASN A 21 4.248 1.372 -3.904 1.00 0.00 N ATOM 0 H ASN A 21 3.618 0.441 0.989 1.00 0.00 H new ATOM 0 HA ASN A 21 3.228 2.179 -1.447 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.483 0.973 -1.478 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.652 -0.545 -1.197 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.077 1.287 -4.906 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.385 2.292 -3.486 1.00 0.00 H new ATOM 256 N CYS A 22 1.195 0.888 -2.025 1.00 0.00 N ATOM 257 CA CYS A 22 -0.097 0.167 -2.249 1.00 0.00 C ATOM 258 C CYS A 22 0.166 -1.203 -2.887 1.00 0.00 C ATOM 259 O CYS A 22 1.093 -1.372 -3.659 1.00 0.00 O ATOM 260 CB CYS A 22 -0.895 1.057 -3.208 1.00 0.00 C ATOM 261 SG CYS A 22 -2.314 0.134 -3.852 1.00 0.00 S ATOM 0 H CYS A 22 1.315 1.741 -2.572 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.634 -0.010 -1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.236 1.953 -2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.259 1.386 -4.030 1.00 0.00 H new ATOM 266 N SER A 23 -0.648 -2.179 -2.573 1.00 0.00 N ATOM 267 CA SER A 23 -0.461 -3.541 -3.156 1.00 0.00 C ATOM 268 C SER A 23 -1.609 -3.857 -4.124 1.00 0.00 C ATOM 269 O SER A 23 -2.763 -3.671 -3.791 1.00 0.00 O ATOM 270 CB SER A 23 -0.493 -4.494 -1.961 1.00 0.00 C ATOM 271 OG SER A 23 0.805 -4.579 -1.389 1.00 0.00 O ATOM 0 H SER A 23 -1.438 -2.090 -1.934 1.00 0.00 H new ATOM 0 HA SER A 23 0.469 -3.627 -3.719 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.207 -4.139 -1.218 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.828 -5.482 -2.278 1.00 0.00 H new ATOM 0 HG SER A 23 0.785 -5.189 -0.622 1.00 0.00 H new ATOM 277 N PRO A 24 -1.252 -4.325 -5.298 1.00 0.00 N ATOM 278 CA PRO A 24 -2.272 -4.668 -6.325 1.00 0.00 C ATOM 279 C PRO A 24 -2.987 -5.985 -5.974 1.00 0.00 C ATOM 280 O PRO A 24 -4.113 -6.208 -6.375 1.00 0.00 O ATOM 281 CB PRO A 24 -1.451 -4.826 -7.603 1.00 0.00 C ATOM 282 CG PRO A 24 -0.073 -5.183 -7.142 1.00 0.00 C ATOM 283 CD PRO A 24 0.116 -4.572 -5.778 1.00 0.00 C ATOM 0 HA PRO A 24 -3.056 -3.915 -6.409 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -1.866 -5.604 -8.244 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.445 -3.904 -8.184 1.00 0.00 H new ATOM 0 HG2 PRO A 24 0.049 -6.265 -7.098 1.00 0.00 H new ATOM 0 HG3 PRO A 24 0.675 -4.806 -7.839 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.656 -5.245 -5.112 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.692 -3.648 -5.832 1.00 0.00 H new ATOM 291 N THR A 25 -2.337 -6.856 -5.239 1.00 0.00 N ATOM 292 CA THR A 25 -2.970 -8.162 -4.869 1.00 0.00 C ATOM 293 C THR A 25 -3.721 -8.049 -3.532 1.00 0.00 C ATOM 294 O THR A 25 -4.650 -8.791 -3.275 1.00 0.00 O ATOM 295 CB THR A 25 -1.801 -9.148 -4.750 1.00 0.00 C ATOM 296 OG1 THR A 25 -1.066 -9.163 -5.968 1.00 0.00 O ATOM 297 CG2 THR A 25 -2.331 -10.554 -4.456 1.00 0.00 C ATOM 0 H THR A 25 -1.393 -6.718 -4.879 1.00 0.00 H new ATOM 0 HA THR A 25 -3.705 -8.481 -5.608 1.00 0.00 H new ATOM 0 HB THR A 25 -1.150 -8.833 -3.934 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.318 -9.792 -5.891 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.495 -11.248 -4.373 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.889 -10.544 -3.520 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.987 -10.872 -5.266 1.00 0.00 H new ATOM 305 N TRP A 26 -3.324 -7.136 -2.681 1.00 0.00 N ATOM 306 CA TRP A 26 -4.012 -6.982 -1.357 1.00 0.00 C ATOM 307 C TRP A 26 -4.960 -5.769 -1.373 1.00 0.00 C ATOM 308 O TRP A 26 -5.808 -5.631 -0.513 1.00 0.00 O ATOM 309 CB TRP A 26 -2.884 -6.779 -0.342 1.00 0.00 C ATOM 310 CG TRP A 26 -1.918 -7.923 -0.425 1.00 0.00 C ATOM 311 CD1 TRP A 26 -0.804 -7.942 -1.192 1.00 0.00 C ATOM 312 CD2 TRP A 26 -1.959 -9.208 0.265 1.00 0.00 C ATOM 313 NE1 TRP A 26 -0.161 -9.153 -1.019 1.00 0.00 N ATOM 314 CE2 TRP A 26 -0.832 -9.966 -0.129 1.00 0.00 C ATOM 315 CE3 TRP A 26 -2.855 -9.783 1.186 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -0.600 -11.248 0.371 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -2.624 -11.073 1.691 1.00 0.00 C ATOM 318 CH2 TRP A 26 -1.499 -11.804 1.285 1.00 0.00 C ATOM 0 H TRP A 26 -2.553 -6.489 -2.844 1.00 0.00 H new ATOM 0 HA TRP A 26 -4.626 -7.849 -1.113 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.368 -5.840 -0.540 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -3.296 -6.710 0.665 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.471 -7.141 -1.835 1.00 0.00 H new ATOM 0 HE1 TRP A 26 0.704 -9.414 -1.492 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -3.725 -9.229 1.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.268 -11.807 0.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -3.318 -11.505 2.397 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -1.327 -12.795 1.678 1.00 0.00 H new ATOM 329 N LYS A 27 -4.821 -4.900 -2.353 1.00 0.00 N ATOM 330 CA LYS A 27 -5.708 -3.692 -2.467 1.00 0.00 C ATOM 331 C LYS A 27 -5.474 -2.675 -1.333 1.00 0.00 C ATOM 332 O LYS A 27 -6.259 -1.762 -1.159 1.00 0.00 O ATOM 333 CB LYS A 27 -7.145 -4.226 -2.429 1.00 0.00 C ATOM 334 CG LYS A 27 -7.962 -3.570 -3.547 1.00 0.00 C ATOM 335 CD LYS A 27 -9.360 -3.221 -3.029 1.00 0.00 C ATOM 336 CE LYS A 27 -10.405 -3.570 -4.095 1.00 0.00 C ATOM 337 NZ LYS A 27 -11.161 -4.729 -3.538 1.00 0.00 N ATOM 0 H LYS A 27 -4.119 -4.979 -3.089 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.493 -3.150 -3.388 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.145 -5.309 -2.551 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.598 -4.014 -1.460 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.458 -2.669 -3.898 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.038 -4.245 -4.399 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.566 -3.770 -2.110 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.414 -2.160 -2.786 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -11.066 -2.726 -4.289 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.931 -3.828 -5.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.894 -5.023 -4.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.508 -5.521 -3.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.609 -4.453 -2.641 1.00 0.00 H new ATOM 351 N TRP A 28 -4.403 -2.793 -0.578 1.00 0.00 N ATOM 352 CA TRP A 28 -4.153 -1.790 0.508 1.00 0.00 C ATOM 353 C TRP A 28 -2.668 -1.397 0.553 1.00 0.00 C ATOM 354 O TRP A 28 -1.852 -1.929 -0.175 1.00 0.00 O ATOM 355 CB TRP A 28 -4.622 -2.436 1.827 1.00 0.00 C ATOM 356 CG TRP A 28 -3.845 -3.677 2.159 1.00 0.00 C ATOM 357 CD1 TRP A 28 -2.499 -3.759 2.279 1.00 0.00 C ATOM 358 CD2 TRP A 28 -4.359 -5.011 2.453 1.00 0.00 C ATOM 359 NE1 TRP A 28 -2.158 -5.057 2.615 1.00 0.00 N ATOM 360 CE2 TRP A 28 -3.268 -5.864 2.734 1.00 0.00 C ATOM 361 CE3 TRP A 28 -5.656 -5.557 2.498 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -3.453 -7.210 3.051 1.00 0.00 C ATOM 363 CZ3 TRP A 28 -5.846 -6.912 2.816 1.00 0.00 C ATOM 364 CH2 TRP A 28 -4.746 -7.736 3.091 1.00 0.00 C ATOM 0 H TRP A 28 -3.702 -3.529 -0.665 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.703 -0.866 0.330 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.518 -1.716 2.639 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.681 -2.682 1.753 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.805 -2.944 2.136 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.200 -5.378 2.757 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.510 -4.930 2.287 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.602 -7.841 3.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.845 -7.321 2.849 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.898 -8.777 3.334 1.00 0.00 H new ATOM 375 N CYS A 29 -2.319 -0.452 1.394 1.00 0.00 N ATOM 376 CA CYS A 29 -0.897 0.004 1.480 1.00 0.00 C ATOM 377 C CYS A 29 -0.118 -0.842 2.488 1.00 0.00 C ATOM 378 O CYS A 29 -0.585 -1.115 3.577 1.00 0.00 O ATOM 379 CB CYS A 29 -0.972 1.458 1.959 1.00 0.00 C ATOM 380 SG CYS A 29 -0.941 2.579 0.536 1.00 0.00 S ATOM 0 H CYS A 29 -2.962 0.024 2.027 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.384 -0.091 0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.884 1.613 2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.135 1.675 2.622 1.00 0.00 H new ATOM 385 N VAL A 30 1.074 -1.246 2.125 1.00 0.00 N ATOM 386 CA VAL A 30 1.918 -2.072 3.045 1.00 0.00 C ATOM 387 C VAL A 30 3.266 -1.377 3.274 1.00 0.00 C ATOM 388 O VAL A 30 3.492 -0.279 2.801 1.00 0.00 O ATOM 389 CB VAL A 30 2.123 -3.414 2.325 1.00 0.00 C ATOM 390 CG1 VAL A 30 0.773 -4.099 2.116 1.00 0.00 C ATOM 391 CG2 VAL A 30 2.790 -3.185 0.963 1.00 0.00 C ATOM 0 H VAL A 30 1.503 -1.037 1.223 1.00 0.00 H new ATOM 0 HA VAL A 30 1.450 -2.209 4.020 1.00 0.00 H new ATOM 0 HB VAL A 30 2.764 -4.047 2.938 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.923 -5.050 1.605 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.302 -4.277 3.083 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.130 -3.460 1.511 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.931 -4.142 0.461 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.156 -2.544 0.351 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.758 -2.706 1.108 1.00 0.00 H new ATOM 401 N TYR A 31 4.163 -2.009 3.987 1.00 0.00 N ATOM 402 CA TYR A 31 5.499 -1.382 4.238 1.00 0.00 C ATOM 403 C TYR A 31 6.322 -1.342 2.945 1.00 0.00 C ATOM 404 O TYR A 31 6.193 -2.198 2.090 1.00 0.00 O ATOM 405 CB TYR A 31 6.183 -2.279 5.276 1.00 0.00 C ATOM 406 CG TYR A 31 6.405 -1.502 6.552 1.00 0.00 C ATOM 407 CD1 TYR A 31 7.242 -0.379 6.554 1.00 0.00 C ATOM 408 CD2 TYR A 31 5.770 -1.903 7.733 1.00 0.00 C ATOM 409 CE1 TYR A 31 7.445 0.340 7.737 1.00 0.00 C ATOM 410 CE2 TYR A 31 5.974 -1.184 8.916 1.00 0.00 C ATOM 411 CZ TYR A 31 6.811 -0.062 8.918 1.00 0.00 C ATOM 412 OH TYR A 31 7.010 0.649 10.085 1.00 0.00 O ATOM 0 H TYR A 31 4.030 -2.930 4.406 1.00 0.00 H new ATOM 0 HA TYR A 31 5.404 -0.354 4.589 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.567 -3.156 5.475 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.136 -2.640 4.888 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.731 -0.068 5.642 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.123 -2.767 7.731 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.091 1.205 7.739 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.486 -1.495 9.828 1.00 0.00 H new ATOM 0 HH TYR A 31 6.496 0.237 10.811 1.00 0.00 H new ATOM 422 N ALA A 32 7.169 -0.353 2.802 1.00 0.00 N ATOM 423 CA ALA A 32 8.008 -0.252 1.568 1.00 0.00 C ATOM 424 C ALA A 32 9.108 -1.321 1.589 1.00 0.00 C ATOM 425 O ALA A 32 10.003 -1.288 2.414 1.00 0.00 O ATOM 426 CB ALA A 32 8.621 1.150 1.612 1.00 0.00 C ATOM 0 H ALA A 32 7.316 0.389 3.486 1.00 0.00 H new ATOM 0 HA ALA A 32 7.426 -0.410 0.660 1.00 0.00 H new ATOM 0 HB1 ALA A 32 9.252 1.299 0.736 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.825 1.895 1.617 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.223 1.256 2.515 1.00 0.00 H new ATOM 432 N ARG A 33 9.043 -2.269 0.687 1.00 0.00 N ATOM 433 CA ARG A 33 10.081 -3.349 0.647 1.00 0.00 C ATOM 434 C ARG A 33 11.454 -2.768 0.262 1.00 0.00 C ATOM 435 O ARG A 33 12.415 -2.952 0.984 1.00 0.00 O ATOM 436 CB ARG A 33 9.592 -4.342 -0.414 1.00 0.00 C ATOM 437 CG ARG A 33 8.783 -5.456 0.257 1.00 0.00 C ATOM 438 CD ARG A 33 9.351 -6.819 -0.148 1.00 0.00 C ATOM 439 NE ARG A 33 9.985 -7.359 1.089 1.00 0.00 N ATOM 440 CZ ARG A 33 9.630 -8.530 1.548 1.00 0.00 C ATOM 441 NH1 ARG A 33 8.527 -8.654 2.239 1.00 0.00 N ATOM 442 NH2 ARG A 33 10.378 -9.575 1.315 1.00 0.00 N ATOM 0 H ARG A 33 8.316 -2.343 -0.025 1.00 0.00 H new ATOM 0 HA ARG A 33 10.208 -3.827 1.618 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.977 -3.827 -1.152 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.442 -4.767 -0.948 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.819 -5.343 1.341 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.736 -5.386 -0.036 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.565 -7.482 -0.510 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.079 -6.719 -0.953 1.00 0.00 H new ATOM 0 HE ARG A 33 10.696 -6.814 1.577 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.944 -7.837 2.420 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.250 -9.568 2.597 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.238 -9.477 0.775 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.102 -10.490 1.673 1.00 0.00 H new ATOM 456 N PRO A 34 11.507 -2.083 -0.862 1.00 0.00 N ATOM 457 CA PRO A 34 12.785 -1.478 -1.321 1.00 0.00 C ATOM 458 C PRO A 34 13.163 -0.275 -0.444 1.00 0.00 C ATOM 459 O PRO A 34 14.290 -0.241 0.022 1.00 0.00 O ATOM 460 CB PRO A 34 12.486 -1.044 -2.754 1.00 0.00 C ATOM 461 CG PRO A 34 11.003 -0.856 -2.803 1.00 0.00 C ATOM 462 CD PRO A 34 10.405 -1.806 -1.798 1.00 0.00 C ATOM 463 OXT PRO A 34 12.319 0.588 -0.251 1.00 0.00 O ATOM 0 HA PRO A 34 13.628 -2.166 -1.260 1.00 0.00 H new ATOM 0 HB2 PRO A 34 13.009 -0.121 -3.003 1.00 0.00 H new ATOM 0 HB3 PRO A 34 12.812 -1.798 -3.470 1.00 0.00 H new ATOM 0 HG2 PRO A 34 10.737 0.174 -2.566 1.00 0.00 H new ATOM 0 HG3 PRO A 34 10.621 -1.062 -3.803 1.00 0.00 H new ATOM 0 HD2 PRO A 34 9.551 -1.360 -1.287 1.00 0.00 H new ATOM 0 HD3 PRO A 34 10.049 -2.719 -2.276 1.00 0.00 H new TER 471 PRO A 34