USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 365 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 164:sc=-0.00868 (180deg=-0.12) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.03 X(o=-0.03,f=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 2 -1.723 -8.428 -1.976 1.00 0.00 N ATOM 21 CA GLU A 2 -2.516 -7.582 -1.081 1.00 0.00 C ATOM 22 C GLU A 2 -1.674 -7.196 0.135 1.00 0.00 C ATOM 23 O GLU A 2 -0.805 -7.960 0.557 1.00 0.00 O ATOM 24 CB GLU A 2 -3.805 -8.263 -0.589 1.00 0.00 C ATOM 25 CG GLU A 2 -4.288 -9.415 -1.458 1.00 0.00 C ATOM 26 CD GLU A 2 -4.602 -10.658 -0.648 1.00 0.00 C ATOM 27 OE1 GLU A 2 -3.661 -11.420 -0.343 1.00 0.00 O ATOM 28 OE2 GLU A 2 -5.788 -10.867 -0.316 1.00 0.00 O ATOM 0 HA GLU A 2 -2.807 -6.704 -1.658 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -3.640 -8.633 0.423 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -4.595 -7.515 -0.530 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.179 -9.106 -2.004 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -3.525 -9.651 -2.200 1.00 0.00 H new ATOM 35 N ALA A 3 -1.951 -6.034 0.721 1.00 0.00 N ATOM 36 CA ALA A 3 -1.206 -5.588 1.896 1.00 0.00 C ATOM 37 C ALA A 3 -2.082 -4.816 2.881 1.00 0.00 C ATOM 38 O ALA A 3 -3.279 -4.635 2.664 1.00 0.00 O ATOM 39 CB ALA A 3 -0.022 -4.735 1.474 1.00 0.00 C ATOM 0 H ALA A 3 -2.677 -5.390 0.406 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.850 -6.481 2.409 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.525 -4.409 2.359 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.638 -5.320 0.834 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.379 -3.863 0.926 1.00 0.00 H new ATOM 45 N ILE A 4 -1.463 -4.398 3.984 1.00 0.00 N ATOM 46 CA ILE A 4 -2.170 -3.661 5.027 1.00 0.00 C ATOM 47 C ILE A 4 -1.309 -2.547 5.626 1.00 0.00 C ATOM 48 O ILE A 4 -0.119 -2.731 5.875 1.00 0.00 O ATOM 49 CB ILE A 4 -2.652 -4.596 6.163 1.00 0.00 C ATOM 50 CG1 ILE A 4 -1.481 -5.086 7.025 1.00 0.00 C ATOM 51 CG2 ILE A 4 -3.407 -5.780 5.583 1.00 0.00 C ATOM 52 CD1 ILE A 4 -1.321 -4.318 8.320 1.00 0.00 C ATOM 0 H ILE A 4 -0.474 -4.558 4.177 1.00 0.00 H new ATOM 0 HA ILE A 4 -3.037 -3.212 4.543 1.00 0.00 H new ATOM 0 HB ILE A 4 -3.321 -4.023 6.805 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -1.626 -6.142 7.254 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -0.559 -5.008 6.449 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.741 -6.430 6.392 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -4.272 -5.422 5.025 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.751 -6.339 4.916 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.475 -4.718 8.878 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.145 -3.265 8.099 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -2.228 -4.417 8.916 1.00 0.00 H new ATOM 64 N ALA A 5 -1.943 -1.405 5.896 1.00 0.00 N ATOM 65 CA ALA A 5 -1.257 -0.257 6.484 1.00 0.00 C ATOM 66 C ALA A 5 -0.805 -0.531 7.912 1.00 0.00 C ATOM 67 O ALA A 5 -1.624 -0.807 8.789 1.00 0.00 O ATOM 68 CB ALA A 5 -2.154 0.968 6.437 1.00 0.00 C ATOM 0 H ALA A 5 -2.935 -1.252 5.715 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.361 -0.070 5.892 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.633 1.818 6.878 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.406 1.195 5.401 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.068 0.772 6.998 1.00 0.00 H new ATOM 74 N LYS A 6 0.495 -0.382 8.156 1.00 0.00 N ATOM 75 CA LYS A 6 1.045 -0.567 9.497 1.00 0.00 C ATOM 76 C LYS A 6 1.034 0.763 10.266 1.00 0.00 C ATOM 77 O LYS A 6 0.899 0.795 11.490 1.00 0.00 O ATOM 78 CB LYS A 6 2.454 -1.194 9.410 1.00 0.00 C ATOM 79 CG LYS A 6 3.591 -0.360 9.986 1.00 0.00 C ATOM 80 CD LYS A 6 4.921 -1.101 9.893 1.00 0.00 C ATOM 81 CE LYS A 6 6.043 -0.189 9.417 1.00 0.00 C ATOM 82 NZ LYS A 6 7.313 -0.433 10.159 1.00 0.00 N ATOM 0 H LYS A 6 1.185 -0.135 7.446 1.00 0.00 H new ATOM 0 HA LYS A 6 0.419 -1.261 10.058 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.436 -2.154 9.926 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.675 -1.400 8.363 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.660 0.586 9.448 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.378 -0.120 11.028 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.177 -1.513 10.869 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.821 -1.943 9.208 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.210 -0.345 8.351 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.743 0.851 9.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.051 0.208 9.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.161 -0.259 11.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.614 -1.419 10.018 1.00 0.00 H new ATOM 96 N HIS A 7 1.148 1.852 9.510 1.00 0.00 N ATOM 97 CA HIS A 7 1.130 3.202 10.078 1.00 0.00 C ATOM 98 C HIS A 7 0.428 4.157 9.114 1.00 0.00 C ATOM 99 O HIS A 7 -0.129 3.762 8.089 1.00 0.00 O ATOM 100 CB HIS A 7 2.551 3.686 10.364 1.00 0.00 C ATOM 101 CG HIS A 7 2.975 3.490 11.788 1.00 0.00 C ATOM 102 ND1 HIS A 7 3.475 2.298 12.268 1.00 0.00 N ATOM 103 CD2 HIS A 7 2.972 4.343 12.841 1.00 0.00 C ATOM 104 CE1 HIS A 7 3.760 2.425 13.551 1.00 0.00 C ATOM 105 NE2 HIS A 7 3.464 3.656 13.923 1.00 0.00 N ATOM 0 H HIS A 7 1.255 1.828 8.496 1.00 0.00 H new ATOM 0 HA HIS A 7 0.583 3.179 11.021 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.245 3.157 9.711 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.623 4.745 10.114 1.00 0.00 H new ATOM 0 HD2 HIS A 7 2.644 5.372 12.831 1.00 0.00 H new ATOM 0 HE1 HIS A 7 4.166 1.653 14.188 1.00 0.00 H new ATOM 0 HE2 HIS A 7 3.582 4.036 14.862 1.00 0.00 H new ATOM 114 N ASP A 8 0.338 5.401 9.588 1.00 0.00 N ATOM 115 CA ASP A 8 -0.391 6.437 8.862 1.00 0.00 C ATOM 116 C ASP A 8 0.507 7.133 7.844 1.00 0.00 C ATOM 117 O ASP A 8 1.696 7.334 8.092 1.00 0.00 O ATOM 118 CB ASP A 8 -0.975 7.463 9.836 1.00 0.00 C ATOM 119 CG ASP A 8 0.086 8.113 10.701 1.00 0.00 C ATOM 120 OD1 ASP A 8 0.957 7.384 11.220 1.00 0.00 O ATOM 121 OD2 ASP A 8 0.045 9.351 10.862 1.00 0.00 O ATOM 0 H ASP A 8 0.758 5.712 10.464 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.207 5.955 8.323 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.503 8.233 9.274 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.711 6.975 10.475 1.00 0.00 H new ATOM 126 N PHE A 9 -0.055 7.480 6.688 1.00 0.00 N ATOM 127 CA PHE A 9 0.731 8.152 5.655 1.00 0.00 C ATOM 128 C PHE A 9 -0.075 9.242 4.949 1.00 0.00 C ATOM 129 O PHE A 9 -1.098 8.958 4.332 1.00 0.00 O ATOM 130 CB PHE A 9 1.234 7.163 4.599 1.00 0.00 C ATOM 131 CG PHE A 9 2.214 7.740 3.601 1.00 0.00 C ATOM 132 CD1 PHE A 9 2.725 9.022 3.734 1.00 0.00 C ATOM 133 CD2 PHE A 9 2.623 6.983 2.522 1.00 0.00 C ATOM 134 CE1 PHE A 9 3.619 9.530 2.809 1.00 0.00 C ATOM 135 CE2 PHE A 9 3.518 7.485 1.593 1.00 0.00 C ATOM 136 CZ PHE A 9 4.017 8.758 1.738 1.00 0.00 C ATOM 0 H PHE A 9 -1.031 7.312 6.445 1.00 0.00 H new ATOM 0 HA PHE A 9 1.580 8.604 6.167 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.707 6.322 5.106 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.376 6.766 4.056 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.421 9.632 4.571 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.238 5.981 2.400 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.006 10.532 2.926 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.824 6.877 0.755 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.718 9.151 1.016 1.00 0.00 H new ATOM 146 N SER A 10 0.455 10.461 4.957 1.00 0.00 N ATOM 147 CA SER A 10 -0.173 11.577 4.253 1.00 0.00 C ATOM 148 C SER A 10 0.736 12.078 3.125 1.00 0.00 C ATOM 149 O SER A 10 1.894 12.446 3.327 1.00 0.00 O ATOM 150 CB SER A 10 -0.534 12.703 5.225 1.00 0.00 C ATOM 151 OG SER A 10 -1.055 13.828 4.536 1.00 0.00 O ATOM 0 H SER A 10 1.318 10.703 5.443 1.00 0.00 H new ATOM 0 HA SER A 10 -1.101 11.225 3.804 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.268 12.343 5.946 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.351 12.997 5.790 1.00 0.00 H new ATOM 0 HG SER A 10 -1.279 14.531 5.181 1.00 0.00 H new ATOM 157 N ALA A 11 0.162 12.020 1.920 1.00 0.00 N ATOM 158 CA ALA A 11 0.819 12.384 0.660 1.00 0.00 C ATOM 159 C ALA A 11 1.411 13.790 0.628 1.00 0.00 C ATOM 160 O ALA A 11 0.861 14.727 1.207 1.00 0.00 O ATOM 161 CB ALA A 11 -0.198 12.248 -0.460 1.00 0.00 C ATOM 0 H ALA A 11 -0.801 11.709 1.790 1.00 0.00 H new ATOM 0 HA ALA A 11 1.665 11.707 0.543 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.268 12.514 -1.409 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.553 11.218 -0.506 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.040 12.914 -0.270 1.00 0.00 H new ATOM 167 N THR A 12 2.579 13.905 -0.016 1.00 0.00 N ATOM 168 CA THR A 12 3.278 15.180 -0.141 1.00 0.00 C ATOM 169 C THR A 12 3.262 15.655 -1.604 1.00 0.00 C ATOM 170 O THR A 12 2.446 16.509 -1.951 1.00 0.00 O ATOM 171 CB THR A 12 4.695 15.114 0.433 1.00 0.00 C ATOM 172 OG1 THR A 12 4.771 14.141 1.465 1.00 0.00 O ATOM 173 CG2 THR A 12 5.166 16.437 1.004 1.00 0.00 C ATOM 0 H THR A 12 3.059 13.122 -0.460 1.00 0.00 H new ATOM 0 HA THR A 12 2.746 15.921 0.456 1.00 0.00 H new ATOM 0 HB THR A 12 5.341 14.849 -0.404 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.684 14.111 1.820 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.177 16.325 1.395 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.162 17.194 0.220 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.498 16.745 1.808 1.00 0.00 H new ATOM 181 N ALA A 13 4.095 15.083 -2.488 1.00 0.00 N ATOM 182 CA ALA A 13 4.108 15.449 -3.914 1.00 0.00 C ATOM 183 C ALA A 13 3.318 14.436 -4.750 1.00 0.00 C ATOM 184 O ALA A 13 2.989 13.330 -4.322 1.00 0.00 O ATOM 185 CB ALA A 13 5.537 15.551 -4.430 1.00 0.00 C ATOM 0 H ALA A 13 4.772 14.362 -2.239 1.00 0.00 H new ATOM 0 HA ALA A 13 3.629 16.423 -4.011 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.524 15.822 -5.486 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.074 16.313 -3.866 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.037 14.590 -4.308 1.00 0.00 H new ATOM 191 N ASP A 14 3.093 14.876 -6.001 1.00 0.00 N ATOM 192 CA ASP A 14 2.413 14.077 -7.024 1.00 0.00 C ATOM 193 C ASP A 14 1.119 13.405 -6.581 1.00 0.00 C ATOM 194 O ASP A 14 0.286 14.050 -5.943 1.00 0.00 O ATOM 195 CB ASP A 14 3.384 13.078 -7.672 1.00 0.00 C ATOM 196 CG ASP A 14 4.551 13.768 -8.353 1.00 0.00 C ATOM 197 OD1 ASP A 14 4.883 14.905 -7.955 1.00 0.00 O ATOM 198 OD2 ASP A 14 5.132 13.172 -9.284 1.00 0.00 O ATOM 0 H ASP A 14 3.380 15.799 -6.327 1.00 0.00 H new ATOM 0 HA ASP A 14 2.087 14.798 -7.773 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.762 12.396 -6.910 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.846 12.473 -8.402 1.00 0.00 H new ATOM 203 N ASP A 15 0.947 12.103 -6.863 1.00 0.00 N ATOM 204 CA ASP A 15 -0.258 11.425 -6.410 1.00 0.00 C ATOM 205 C ASP A 15 0.070 10.262 -5.492 1.00 0.00 C ATOM 206 O ASP A 15 0.154 9.106 -5.907 1.00 0.00 O ATOM 207 CB ASP A 15 -1.190 10.922 -7.521 1.00 0.00 C ATOM 208 CG ASP A 15 -2.601 11.459 -7.384 1.00 0.00 C ATOM 209 OD1 ASP A 15 -2.758 12.692 -7.269 1.00 0.00 O ATOM 210 OD2 ASP A 15 -3.549 10.644 -7.392 1.00 0.00 O ATOM 0 H ASP A 15 1.606 11.524 -7.384 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.801 12.205 -5.876 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.786 11.215 -8.490 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.216 9.832 -7.503 1.00 0.00 H new ATOM 215 N GLU A 16 0.206 10.604 -4.230 1.00 0.00 N ATOM 216 CA GLU A 16 0.470 9.646 -3.177 1.00 0.00 C ATOM 217 C GLU A 16 -0.849 9.226 -2.543 1.00 0.00 C ATOM 218 O GLU A 16 -1.879 9.866 -2.755 1.00 0.00 O ATOM 219 CB GLU A 16 1.372 10.268 -2.113 1.00 0.00 C ATOM 220 CG GLU A 16 2.316 9.280 -1.458 1.00 0.00 C ATOM 221 CD GLU A 16 3.755 9.480 -1.886 1.00 0.00 C ATOM 222 OE1 GLU A 16 4.092 9.098 -3.026 1.00 0.00 O ATOM 223 OE2 GLU A 16 4.543 10.021 -1.082 1.00 0.00 O ATOM 0 H GLU A 16 0.136 11.567 -3.901 1.00 0.00 H new ATOM 0 HA GLU A 16 0.972 8.776 -3.600 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.956 11.068 -2.568 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.749 10.726 -1.344 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.246 9.379 -0.375 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.004 8.265 -1.706 1.00 0.00 H new ATOM 230 N LEU A 17 -0.815 8.164 -1.753 1.00 0.00 N ATOM 231 CA LEU A 17 -2.033 7.683 -1.110 1.00 0.00 C ATOM 232 C LEU A 17 -1.905 7.683 0.405 1.00 0.00 C ATOM 233 O LEU A 17 -0.873 7.304 0.960 1.00 0.00 O ATOM 234 CB LEU A 17 -2.389 6.273 -1.593 1.00 0.00 C ATOM 235 CG LEU A 17 -2.727 6.115 -3.086 1.00 0.00 C ATOM 236 CD1 LEU A 17 -3.838 5.090 -3.271 1.00 0.00 C ATOM 237 CD2 LEU A 17 -3.129 7.442 -3.731 1.00 0.00 C ATOM 0 H LEU A 17 0.025 7.625 -1.543 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.832 8.370 -1.390 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.552 5.614 -1.363 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.242 5.920 -1.013 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.823 5.767 -3.585 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.067 4.989 -4.332 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.514 4.127 -2.876 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.730 5.420 -2.738 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.358 7.280 -4.784 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.009 7.841 -3.225 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.307 8.153 -3.644 1.00 0.00 H new ATOM 249 N SER A 18 -2.964 8.134 1.062 1.00 0.00 N ATOM 250 CA SER A 18 -2.981 8.189 2.513 1.00 0.00 C ATOM 251 C SER A 18 -3.556 6.904 3.099 1.00 0.00 C ATOM 252 O SER A 18 -4.373 6.242 2.461 1.00 0.00 O ATOM 253 CB SER A 18 -3.804 9.381 3.007 1.00 0.00 C ATOM 254 OG SER A 18 -3.264 10.608 2.542 1.00 0.00 O ATOM 0 H SER A 18 -3.818 8.465 0.614 1.00 0.00 H new ATOM 0 HA SER A 18 -1.950 8.305 2.847 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.834 9.281 2.665 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.829 9.382 4.097 1.00 0.00 H new ATOM 0 HG SER A 18 -3.811 11.352 2.872 1.00 0.00 H new ATOM 260 N PHE A 19 -3.141 6.552 4.313 1.00 0.00 N ATOM 261 CA PHE A 19 -3.651 5.339 4.953 1.00 0.00 C ATOM 262 C PHE A 19 -3.347 5.317 6.448 1.00 0.00 C ATOM 263 O PHE A 19 -2.500 6.064 6.930 1.00 0.00 O ATOM 264 CB PHE A 19 -3.089 4.084 4.279 1.00 0.00 C ATOM 265 CG PHE A 19 -1.609 4.121 4.032 1.00 0.00 C ATOM 266 CD1 PHE A 19 -0.722 3.685 5.000 1.00 0.00 C ATOM 267 CD2 PHE A 19 -1.106 4.577 2.825 1.00 0.00 C ATOM 268 CE1 PHE A 19 0.635 3.702 4.772 1.00 0.00 C ATOM 269 CE2 PHE A 19 0.255 4.600 2.593 1.00 0.00 C ATOM 270 CZ PHE A 19 1.126 4.161 3.567 1.00 0.00 C ATOM 0 H PHE A 19 -2.465 7.078 4.867 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.734 5.345 4.832 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.319 3.219 4.901 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.600 3.938 3.327 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.099 3.327 5.946 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.785 4.918 2.057 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.315 3.356 5.536 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.637 4.962 1.650 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.191 4.176 3.387 1.00 0.00 H new ATOM 280 N ARG A 20 -4.079 4.472 7.174 1.00 0.00 N ATOM 281 CA ARG A 20 -3.929 4.361 8.625 1.00 0.00 C ATOM 282 C ARG A 20 -3.760 2.907 9.070 1.00 0.00 C ATOM 283 O ARG A 20 -4.095 1.979 8.342 1.00 0.00 O ATOM 284 CB ARG A 20 -5.151 4.977 9.311 1.00 0.00 C ATOM 285 CG ARG A 20 -5.607 6.295 8.702 1.00 0.00 C ATOM 286 CD ARG A 20 -5.019 7.487 9.439 1.00 0.00 C ATOM 287 NE ARG A 20 -5.712 8.730 9.105 1.00 0.00 N ATOM 288 CZ ARG A 20 -5.118 9.920 9.030 1.00 0.00 C ATOM 289 NH1 ARG A 20 -3.817 10.042 9.273 1.00 0.00 N ATOM 290 NH2 ARG A 20 -5.827 10.995 8.711 1.00 0.00 N ATOM 0 H ARG A 20 -4.785 3.851 6.778 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.027 4.900 8.914 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.975 4.265 9.269 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.921 5.136 10.365 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.311 6.333 7.654 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.695 6.351 8.729 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.079 7.315 10.514 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.962 7.582 9.190 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.714 8.683 8.918 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -3.265 9.220 9.519 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.371 10.957 9.213 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.826 10.910 8.523 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.373 11.907 8.653 1.00 0.00 H new ATOM 304 N LYS A 21 -3.229 2.733 10.277 1.00 0.00 N ATOM 305 CA LYS A 21 -2.996 1.402 10.840 1.00 0.00 C ATOM 306 C LYS A 21 -4.255 0.540 10.789 1.00 0.00 C ATOM 307 O LYS A 21 -5.339 0.969 11.183 1.00 0.00 O ATOM 308 CB LYS A 21 -2.468 1.510 12.275 1.00 0.00 C ATOM 309 CG LYS A 21 -1.902 0.211 12.823 1.00 0.00 C ATOM 310 CD LYS A 21 -2.792 -0.372 13.911 1.00 0.00 C ATOM 311 CE LYS A 21 -2.562 0.314 15.250 1.00 0.00 C ATOM 312 NZ LYS A 21 -3.697 0.096 16.189 1.00 0.00 N ATOM 0 H LYS A 21 -2.950 3.500 10.889 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.240 0.911 10.227 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.693 2.276 12.310 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.276 1.845 12.925 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.796 -0.511 12.013 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.904 0.389 13.224 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.838 -0.266 13.622 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.595 -1.440 14.010 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.643 -0.064 15.698 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.423 1.383 15.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.501 0.579 17.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.570 0.479 15.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.814 -0.923 16.362 1.00 0.00 H new ATOM 326 N GLY A 22 -4.082 -0.701 10.326 1.00 0.00 N ATOM 327 CA GLY A 22 -5.185 -1.641 10.241 1.00 0.00 C ATOM 328 C GLY A 22 -5.868 -1.655 8.885 1.00 0.00 C ATOM 329 O GLY A 22 -6.714 -2.513 8.630 1.00 0.00 O ATOM 0 H GLY A 22 -3.187 -1.071 10.006 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.816 -2.642 10.463 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.921 -1.395 11.007 1.00 0.00 H new ATOM 333 N GLN A 23 -5.540 -0.700 8.021 1.00 0.00 N ATOM 334 CA GLN A 23 -6.169 -0.614 6.706 1.00 0.00 C ATOM 335 C GLN A 23 -5.624 -1.606 5.671 1.00 0.00 C ATOM 336 O GLN A 23 -4.502 -2.089 5.822 1.00 0.00 O ATOM 337 CB GLN A 23 -5.963 0.778 6.106 1.00 0.00 C ATOM 338 CG GLN A 23 -7.201 1.655 6.153 1.00 0.00 C ATOM 339 CD GLN A 23 -7.509 2.294 4.813 1.00 0.00 C ATOM 340 OE1 GLN A 23 -6.791 3.183 4.358 1.00 0.00 O ATOM 341 NE2 GLN A 23 -8.578 1.839 4.173 1.00 0.00 N ATOM 0 H GLN A 23 -4.845 0.023 8.206 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.217 -0.846 6.896 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.155 1.278 6.640 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.643 0.673 5.069 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.055 1.057 6.472 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.062 2.435 6.901 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.145 1.100 4.589 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.833 2.228 3.265 1.00 0.00 H new ATOM 350 N ILE A 24 -6.405 -1.944 4.646 1.00 0.00 N ATOM 351 CA ILE A 24 -5.958 -2.916 3.646 1.00 0.00 C ATOM 352 C ILE A 24 -5.659 -2.286 2.281 1.00 0.00 C ATOM 353 O ILE A 24 -6.560 -1.845 1.568 1.00 0.00 O ATOM 354 CB ILE A 24 -6.998 -4.046 3.478 1.00 0.00 C ATOM 355 CG1 ILE A 24 -6.490 -5.115 2.505 1.00 0.00 C ATOM 356 CG2 ILE A 24 -8.333 -3.485 3.013 1.00 0.00 C ATOM 357 CD1 ILE A 24 -7.195 -6.447 2.651 1.00 0.00 C ATOM 0 H ILE A 24 -7.339 -1.566 4.486 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.022 -3.326 4.024 1.00 0.00 H new ATOM 0 HB ILE A 24 -7.146 -4.516 4.450 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.617 -4.756 1.484 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.421 -5.259 2.662 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -9.050 -4.298 2.901 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -8.704 -2.772 3.749 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -8.202 -2.982 2.055 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.785 -7.156 1.932 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -7.047 -6.828 3.661 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.261 -6.317 2.465 1.00 0.00 H new ATOM 369 N LEU A 25 -4.375 -2.251 1.933 1.00 0.00 N ATOM 370 CA LEU A 25 -3.922 -1.686 0.663 1.00 0.00 C ATOM 371 C LEU A 25 -3.661 -2.795 -0.363 1.00 0.00 C ATOM 372 O LEU A 25 -3.018 -3.797 -0.047 1.00 0.00 O ATOM 373 CB LEU A 25 -2.631 -0.885 0.887 1.00 0.00 C ATOM 374 CG LEU A 25 -2.801 0.635 0.927 1.00 0.00 C ATOM 375 CD1 LEU A 25 -1.715 1.277 1.770 1.00 0.00 C ATOM 376 CD2 LEU A 25 -2.799 1.209 -0.483 1.00 0.00 C ATOM 0 H LEU A 25 -3.622 -2.611 2.519 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.703 -1.030 0.278 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.181 -1.208 1.826 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.926 -1.134 0.093 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.763 0.860 1.388 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.856 2.358 1.784 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.769 0.891 2.788 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.739 1.044 1.345 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.921 2.291 -0.435 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.854 0.971 -0.971 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.621 0.776 -1.053 1.00 0.00 H new ATOM 388 N LYS A 26 -4.123 -2.599 -1.597 1.00 0.00 N ATOM 389 CA LYS A 26 -3.919 -3.590 -2.658 1.00 0.00 C ATOM 390 C LYS A 26 -2.649 -3.311 -3.463 1.00 0.00 C ATOM 391 O LYS A 26 -2.480 -2.222 -4.002 1.00 0.00 O ATOM 392 CB LYS A 26 -5.132 -3.600 -3.594 1.00 0.00 C ATOM 393 CG LYS A 26 -5.607 -4.995 -3.963 1.00 0.00 C ATOM 394 CD LYS A 26 -4.712 -5.630 -5.014 1.00 0.00 C ATOM 395 CE LYS A 26 -5.441 -6.723 -5.777 1.00 0.00 C ATOM 396 NZ LYS A 26 -6.438 -6.166 -6.727 1.00 0.00 N ATOM 0 H LYS A 26 -4.639 -1.768 -1.888 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.804 -4.565 -2.185 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.951 -3.061 -3.118 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.881 -3.058 -4.506 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.624 -5.622 -3.072 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.630 -4.945 -4.337 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.368 -4.866 -5.711 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.826 -6.047 -4.535 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.718 -7.328 -6.324 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.943 -7.385 -5.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.715 -6.900 -7.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.277 -5.847 -6.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.021 -5.360 -7.235 1.00 0.00 H new ATOM 410 N ILE A 27 -1.845 -4.358 -3.676 1.00 0.00 N ATOM 411 CA ILE A 27 -0.648 -4.255 -4.513 1.00 0.00 C ATOM 412 C ILE A 27 -0.942 -4.760 -5.929 1.00 0.00 C ATOM 413 O ILE A 27 -1.224 -5.940 -6.137 1.00 0.00 O ATOM 414 CB ILE A 27 0.529 -5.050 -3.901 1.00 0.00 C ATOM 415 CG1 ILE A 27 0.862 -4.507 -2.509 1.00 0.00 C ATOM 416 CG2 ILE A 27 1.755 -4.984 -4.800 1.00 0.00 C ATOM 417 CD1 ILE A 27 0.925 -5.575 -1.443 1.00 0.00 C ATOM 0 H ILE A 27 -2.002 -5.285 -3.280 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.362 -3.204 -4.562 1.00 0.00 H new ATOM 0 HB ILE A 27 0.229 -6.094 -3.813 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.820 -3.989 -2.550 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.112 -3.768 -2.227 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.569 -5.551 -4.348 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.515 -5.409 -5.775 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.061 -3.945 -4.923 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.165 -5.117 -0.483 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.040 -6.077 -1.374 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.695 -6.302 -1.701 1.00 0.00 H new ATOM 518 N SER A 34 10.595 -1.138 -5.854 1.00 0.00 N ATOM 519 CA SER A 34 11.314 -0.133 -5.073 1.00 0.00 C ATOM 520 C SER A 34 10.478 0.454 -3.925 1.00 0.00 C ATOM 521 O SER A 34 9.682 -0.246 -3.299 1.00 0.00 O ATOM 522 CB SER A 34 11.793 0.981 -6.012 1.00 0.00 C ATOM 523 OG SER A 34 13.126 1.362 -5.717 1.00 0.00 O ATOM 0 HA SER A 34 12.164 -0.628 -4.604 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.729 0.641 -7.046 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.136 1.846 -5.920 1.00 0.00 H new ATOM 0 HG SER A 34 13.407 2.072 -6.331 1.00 0.00 H new ATOM 529 N ASN A 35 10.778 1.705 -3.578 1.00 0.00 N ATOM 530 CA ASN A 35 10.157 2.371 -2.437 1.00 0.00 C ATOM 531 C ASN A 35 8.761 2.898 -2.737 1.00 0.00 C ATOM 532 O ASN A 35 7.934 2.997 -1.828 1.00 0.00 O ATOM 533 CB ASN A 35 11.050 3.512 -1.942 1.00 0.00 C ATOM 534 CG ASN A 35 11.695 3.203 -0.604 1.00 0.00 C ATOM 535 OD1 ASN A 35 11.617 3.996 0.335 1.00 0.00 O ATOM 536 ND2 ASN A 35 12.335 2.042 -0.509 1.00 0.00 N ATOM 0 H ASN A 35 11.455 2.282 -4.078 1.00 0.00 H new ATOM 0 HA ASN A 35 10.048 1.616 -1.658 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.827 3.708 -2.680 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.457 4.422 -1.855 1.00 0.00 H new ATOM 0 HD21 ASN A 35 12.786 1.778 0.367 1.00 0.00 H new ATOM 0 HD22 ASN A 35 12.375 1.415 -1.312 1.00 0.00 H new ATOM 543 N TRP A 36 8.467 3.212 -3.992 1.00 0.00 N ATOM 544 CA TRP A 36 7.137 3.694 -4.341 1.00 0.00 C ATOM 545 C TRP A 36 6.400 2.621 -5.144 1.00 0.00 C ATOM 546 O TRP A 36 6.949 2.086 -6.107 1.00 0.00 O ATOM 547 CB TRP A 36 7.231 4.988 -5.151 1.00 0.00 C ATOM 548 CG TRP A 36 8.339 4.999 -6.158 1.00 0.00 C ATOM 549 CD1 TRP A 36 9.676 5.057 -5.901 1.00 0.00 C ATOM 550 CD2 TRP A 36 8.205 4.960 -7.585 1.00 0.00 C ATOM 551 NE1 TRP A 36 10.384 5.045 -7.078 1.00 0.00 N ATOM 552 CE2 TRP A 36 9.503 4.987 -8.125 1.00 0.00 C ATOM 553 CE3 TRP A 36 7.114 4.899 -8.458 1.00 0.00 C ATOM 554 CZ2 TRP A 36 9.740 4.957 -9.497 1.00 0.00 C ATOM 555 CZ3 TRP A 36 7.350 4.871 -9.819 1.00 0.00 C ATOM 556 CH2 TRP A 36 8.655 4.899 -10.328 1.00 0.00 C ATOM 0 H TRP A 36 9.119 3.143 -4.773 1.00 0.00 H new ATOM 0 HA TRP A 36 6.584 3.903 -3.425 1.00 0.00 H new ATOM 0 HB2 TRP A 36 6.284 5.151 -5.666 1.00 0.00 H new ATOM 0 HB3 TRP A 36 7.369 5.824 -4.465 1.00 0.00 H new ATOM 0 HD1 TRP A 36 10.115 5.105 -4.915 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.400 5.074 -7.159 1.00 0.00 H new ATOM 0 HE3 TRP A 36 6.105 4.874 -8.075 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 10.745 4.979 -9.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.515 4.827 -10.502 1.00 0.00 H new ATOM 0 HH2 TRP A 36 8.807 4.874 -11.397 1.00 0.00 H new ATOM 567 N TYR A 37 5.175 2.289 -4.748 1.00 0.00 N ATOM 568 CA TYR A 37 4.393 1.263 -5.436 1.00 0.00 C ATOM 569 C TYR A 37 2.964 1.738 -5.679 1.00 0.00 C ATOM 570 O TYR A 37 2.506 2.689 -5.053 1.00 0.00 O ATOM 571 CB TYR A 37 4.378 -0.025 -4.606 1.00 0.00 C ATOM 572 CG TYR A 37 4.750 -1.266 -5.386 1.00 0.00 C ATOM 573 CD1 TYR A 37 5.854 -1.280 -6.229 1.00 0.00 C ATOM 574 CD2 TYR A 37 3.998 -2.426 -5.274 1.00 0.00 C ATOM 575 CE1 TYR A 37 6.196 -2.416 -6.938 1.00 0.00 C ATOM 576 CE2 TYR A 37 4.334 -3.566 -5.981 1.00 0.00 C ATOM 577 CZ TYR A 37 5.433 -3.555 -6.810 1.00 0.00 C ATOM 578 OH TYR A 37 5.770 -4.690 -7.514 1.00 0.00 O ATOM 0 H TYR A 37 4.700 2.716 -3.953 1.00 0.00 H new ATOM 0 HA TYR A 37 4.859 1.068 -6.402 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.068 0.086 -3.770 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.383 -0.160 -4.182 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.455 -0.389 -6.332 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.136 -2.439 -4.624 1.00 0.00 H new ATOM 0 HE1 TYR A 37 7.058 -2.410 -7.589 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.737 -4.461 -5.883 1.00 0.00 H new ATOM 0 HH TYR A 37 5.130 -5.404 -7.310 1.00 0.00 H new ATOM 588 N ARG A 38 2.260 1.069 -6.586 1.00 0.00 N ATOM 589 CA ARG A 38 0.879 1.436 -6.893 1.00 0.00 C ATOM 590 C ARG A 38 -0.114 0.492 -6.222 1.00 0.00 C ATOM 591 O ARG A 38 0.043 -0.732 -6.237 1.00 0.00 O ATOM 592 CB ARG A 38 0.636 1.471 -8.403 1.00 0.00 C ATOM 593 CG ARG A 38 -0.094 2.710 -8.879 1.00 0.00 C ATOM 594 CD ARG A 38 -0.620 2.545 -10.301 1.00 0.00 C ATOM 595 NE ARG A 38 0.442 2.632 -11.303 1.00 0.00 N ATOM 596 CZ ARG A 38 1.254 3.680 -11.445 1.00 0.00 C ATOM 597 NH1 ARG A 38 1.135 4.740 -10.654 1.00 0.00 N ATOM 598 NH2 ARG A 38 2.183 3.673 -12.390 1.00 0.00 N ATOM 0 H ARG A 38 2.618 0.276 -7.118 1.00 0.00 H new ATOM 0 HA ARG A 38 0.719 2.438 -6.494 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.595 1.406 -8.917 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.061 0.590 -8.689 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.925 2.924 -8.206 1.00 0.00 H new ATOM 0 HG3 ARG A 38 0.578 3.567 -8.837 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.122 1.581 -10.390 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -1.367 3.313 -10.500 1.00 0.00 H new ATOM 0 HE ARG A 38 0.570 1.840 -11.933 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.417 4.758 -9.929 1.00 0.00 H new ATOM 0 HH12 ARG A 38 1.761 5.537 -10.771 1.00 0.00 H new ATOM 0 HH21 ARG A 38 2.276 2.867 -13.008 1.00 0.00 H new ATOM 0 HH22 ARG A 38 2.805 4.474 -12.500 1.00 0.00 H new ATOM 612 N ALA A 39 -1.111 1.102 -5.588 1.00 0.00 N ATOM 613 CA ALA A 39 -2.111 0.332 -4.862 1.00 0.00 C ATOM 614 C ALA A 39 -3.534 0.761 -5.186 1.00 0.00 C ATOM 615 O ALA A 39 -3.759 1.790 -5.819 1.00 0.00 O ATOM 616 CB ALA A 39 -1.862 0.442 -3.368 1.00 0.00 C ATOM 0 H ALA A 39 -1.246 2.113 -5.563 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.012 -0.705 -5.182 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.613 -0.136 -2.830 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.870 0.054 -3.135 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.923 1.487 -3.065 1.00 0.00 H new ATOM 622 N GLU A 40 -4.489 -0.049 -4.734 1.00 0.00 N ATOM 623 CA GLU A 40 -5.906 0.213 -4.953 1.00 0.00 C ATOM 624 C GLU A 40 -6.691 0.038 -3.652 1.00 0.00 C ATOM 625 O GLU A 40 -6.495 -0.939 -2.925 1.00 0.00 O ATOM 626 CB GLU A 40 -6.456 -0.740 -6.027 1.00 0.00 C ATOM 627 CG GLU A 40 -7.977 -0.734 -6.162 1.00 0.00 C ATOM 628 CD GLU A 40 -8.452 -0.148 -7.477 1.00 0.00 C ATOM 629 OE1 GLU A 40 -8.248 1.063 -7.695 1.00 0.00 O ATOM 630 OE2 GLU A 40 -9.037 -0.898 -8.287 1.00 0.00 O ATOM 0 H GLU A 40 -4.301 -0.902 -4.208 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.020 1.242 -5.293 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.018 -0.474 -6.989 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.129 -1.754 -5.797 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.349 -1.755 -6.070 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.407 -0.163 -5.339 1.00 0.00 H new ATOM 637 N LEU A 41 -7.583 0.985 -3.368 1.00 0.00 N ATOM 638 CA LEU A 41 -8.415 0.943 -2.170 1.00 0.00 C ATOM 639 C LEU A 41 -9.764 1.599 -2.457 1.00 0.00 C ATOM 640 O LEU A 41 -9.835 2.639 -3.109 1.00 0.00 O ATOM 641 CB LEU A 41 -7.740 1.661 -0.993 1.00 0.00 C ATOM 642 CG LEU A 41 -6.214 1.649 -0.988 1.00 0.00 C ATOM 643 CD1 LEU A 41 -5.665 2.738 -1.896 1.00 0.00 C ATOM 644 CD2 LEU A 41 -5.702 1.827 0.430 1.00 0.00 C ATOM 0 H LEU A 41 -7.748 1.799 -3.960 1.00 0.00 H new ATOM 0 HA LEU A 41 -8.558 -0.102 -1.897 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -8.075 2.698 -0.985 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -8.090 1.206 -0.067 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.869 0.688 -1.369 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.575 2.712 -1.878 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -6.015 2.573 -2.915 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.010 3.711 -1.547 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.612 1.818 0.427 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.056 2.778 0.828 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.070 1.013 1.055 1.00 0.00 H new ATOM 656 N ASP A 42 -10.831 0.905 -2.073 1.00 0.00 N ATOM 657 CA ASP A 42 -12.197 1.360 -2.332 1.00 0.00 C ATOM 658 C ASP A 42 -12.407 1.764 -3.797 1.00 0.00 C ATOM 659 O ASP A 42 -13.177 2.678 -4.090 1.00 0.00 O ATOM 660 CB ASP A 42 -12.548 2.529 -1.408 1.00 0.00 C ATOM 661 CG ASP A 42 -13.558 2.136 -0.347 1.00 0.00 C ATOM 662 OD1 ASP A 42 -13.304 1.151 0.378 1.00 0.00 O ATOM 663 OD2 ASP A 42 -14.603 2.812 -0.242 1.00 0.00 O ATOM 0 H ASP A 42 -10.776 0.016 -1.576 1.00 0.00 H new ATOM 0 HA ASP A 42 -12.862 0.521 -2.128 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -11.641 2.895 -0.926 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -12.948 3.352 -2.001 1.00 0.00 H new ATOM 668 N GLY A 43 -11.736 1.069 -4.712 1.00 0.00 N ATOM 669 CA GLY A 43 -11.883 1.367 -6.131 1.00 0.00 C ATOM 670 C GLY A 43 -11.004 2.512 -6.605 1.00 0.00 C ATOM 671 O GLY A 43 -11.209 3.049 -7.694 1.00 0.00 O ATOM 0 H GLY A 43 -11.094 0.306 -4.499 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -11.645 0.474 -6.708 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -12.925 1.611 -6.337 1.00 0.00 H new ATOM 675 N LYS A 44 -10.054 2.914 -5.772 1.00 0.00 N ATOM 676 CA LYS A 44 -9.154 4.017 -6.099 1.00 0.00 C ATOM 677 C LYS A 44 -7.717 3.516 -6.129 1.00 0.00 C ATOM 678 O LYS A 44 -7.310 2.756 -5.255 1.00 0.00 O ATOM 679 CB LYS A 44 -9.287 5.117 -5.042 1.00 0.00 C ATOM 680 CG LYS A 44 -9.411 6.516 -5.626 1.00 0.00 C ATOM 681 CD LYS A 44 -9.885 7.516 -4.581 1.00 0.00 C ATOM 682 CE LYS A 44 -8.765 8.455 -4.159 1.00 0.00 C ATOM 683 NZ LYS A 44 -9.145 9.279 -2.977 1.00 0.00 N ATOM 0 H LYS A 44 -9.884 2.492 -4.859 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.418 4.417 -7.078 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -10.162 4.912 -4.425 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.418 5.083 -4.384 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -8.447 6.833 -6.023 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -10.111 6.502 -6.462 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -10.716 8.096 -4.982 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -10.261 6.981 -3.709 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -7.873 7.874 -3.924 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -8.508 9.111 -4.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -8.355 9.905 -2.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -9.981 9.853 -3.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -9.365 8.655 -2.175 1.00 0.00 H new ATOM 697 N GLU A 45 -6.929 3.994 -7.093 1.00 0.00 N ATOM 698 CA GLU A 45 -5.525 3.607 -7.184 1.00 0.00 C ATOM 699 C GLU A 45 -4.622 4.759 -6.767 1.00 0.00 C ATOM 700 O GLU A 45 -5.102 5.844 -6.432 1.00 0.00 O ATOM 701 CB GLU A 45 -5.165 3.141 -8.601 1.00 0.00 C ATOM 702 CG GLU A 45 -6.105 2.086 -9.157 1.00 0.00 C ATOM 703 CD GLU A 45 -7.194 2.673 -10.036 1.00 0.00 C ATOM 704 OE1 GLU A 45 -8.070 3.386 -9.502 1.00 0.00 O ATOM 705 OE2 GLU A 45 -7.169 2.422 -11.260 1.00 0.00 O ATOM 0 H GLU A 45 -7.238 4.644 -7.815 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.369 2.772 -6.501 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -5.166 4.003 -9.268 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.150 2.743 -8.596 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.530 1.361 -9.734 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.564 1.543 -8.331 1.00 0.00 H new ATOM 712 N GLY A 46 -3.328 4.470 -6.634 1.00 0.00 N ATOM 713 CA GLY A 46 -2.392 5.464 -6.156 1.00 0.00 C ATOM 714 C GLY A 46 -1.026 4.886 -5.832 1.00 0.00 C ATOM 715 O GLY A 46 -0.743 3.735 -6.150 1.00 0.00 O ATOM 0 H GLY A 46 -2.915 3.563 -6.850 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.281 6.243 -6.910 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.800 5.940 -5.264 1.00 0.00 H new ATOM 719 N LEU A 47 -0.152 5.732 -5.295 1.00 0.00 N ATOM 720 CA LEU A 47 1.216 5.335 -4.964 1.00 0.00 C ATOM 721 C LEU A 47 1.394 5.347 -3.443 1.00 0.00 C ATOM 722 O LEU A 47 0.903 6.251 -2.769 1.00 0.00 O ATOM 723 CB LEU A 47 2.219 6.301 -5.597 1.00 0.00 C ATOM 724 CG LEU A 47 3.002 5.732 -6.782 1.00 0.00 C ATOM 725 CD1 LEU A 47 3.241 6.805 -7.832 1.00 0.00 C ATOM 726 CD2 LEU A 47 4.320 5.151 -6.313 1.00 0.00 C ATOM 0 H LEU A 47 -0.368 6.705 -5.078 1.00 0.00 H new ATOM 0 HA LEU A 47 1.396 4.333 -5.353 1.00 0.00 H new ATOM 0 HB2 LEU A 47 1.685 7.192 -5.927 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.927 6.620 -4.832 1.00 0.00 H new ATOM 0 HG LEU A 47 2.410 4.935 -7.233 1.00 0.00 H new ATOM 0 HD11 LEU A 47 3.799 6.380 -8.666 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.284 7.182 -8.191 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.812 7.623 -7.393 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.865 4.750 -7.167 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.913 5.932 -5.838 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.131 4.352 -5.596 1.00 0.00 H new ATOM 738 N ILE A 48 2.090 4.343 -2.900 1.00 0.00 N ATOM 739 CA ILE A 48 2.324 4.245 -1.457 1.00 0.00 C ATOM 740 C ILE A 48 3.738 3.724 -1.178 1.00 0.00 C ATOM 741 O ILE A 48 4.417 3.256 -2.092 1.00 0.00 O ATOM 742 CB ILE A 48 1.300 3.304 -0.787 1.00 0.00 C ATOM 743 CG1 ILE A 48 1.235 1.968 -1.528 1.00 0.00 C ATOM 744 CG2 ILE A 48 -0.071 3.955 -0.748 1.00 0.00 C ATOM 745 CD1 ILE A 48 0.611 0.857 -0.714 1.00 0.00 C ATOM 0 H ILE A 48 2.503 3.584 -3.442 1.00 0.00 H new ATOM 0 HA ILE A 48 2.211 5.245 -1.039 1.00 0.00 H new ATOM 0 HB ILE A 48 1.624 3.115 0.237 1.00 0.00 H new ATOM 0 HG12 ILE A 48 0.664 2.099 -2.447 1.00 0.00 H new ATOM 0 HG13 ILE A 48 2.243 1.673 -1.818 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -0.782 3.279 -0.273 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -0.017 4.883 -0.179 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -0.400 4.171 -1.764 1.00 0.00 H new ATOM 0 HD11 ILE A 48 0.598 -0.061 -1.301 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.194 0.699 0.193 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -0.409 1.131 -0.446 1.00 0.00 H new ATOM 757 N PRO A 49 4.213 3.795 0.083 1.00 0.00 N ATOM 758 CA PRO A 49 5.542 3.327 0.446 1.00 0.00 C ATOM 759 C PRO A 49 5.549 1.843 0.803 1.00 0.00 C ATOM 760 O PRO A 49 4.783 1.387 1.652 1.00 0.00 O ATOM 761 CB PRO A 49 5.901 4.191 1.649 1.00 0.00 C ATOM 762 CG PRO A 49 4.595 4.589 2.260 1.00 0.00 C ATOM 763 CD PRO A 49 3.500 4.331 1.243 1.00 0.00 C ATOM 0 HA PRO A 49 6.255 3.416 -0.374 1.00 0.00 H new ATOM 0 HB2 PRO A 49 6.514 3.638 2.360 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.475 5.066 1.346 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.411 4.018 3.170 1.00 0.00 H new ATOM 0 HG3 PRO A 49 4.612 5.642 2.542 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.763 3.622 1.621 1.00 0.00 H new ATOM 0 HD3 PRO A 49 2.963 5.246 0.994 1.00 0.00 H new ATOM 771 N SER A 50 6.411 1.100 0.125 1.00 0.00 N ATOM 772 CA SER A 50 6.533 -0.343 0.305 1.00 0.00 C ATOM 773 C SER A 50 6.758 -0.806 1.751 1.00 0.00 C ATOM 774 O SER A 50 6.200 -1.812 2.187 1.00 0.00 O ATOM 775 CB SER A 50 7.666 -0.895 -0.561 1.00 0.00 C ATOM 776 OG SER A 50 7.453 -2.261 -0.872 1.00 0.00 O ATOM 0 H SER A 50 7.051 1.482 -0.571 1.00 0.00 H new ATOM 0 HA SER A 50 5.563 -0.737 0.001 1.00 0.00 H new ATOM 0 HB2 SER A 50 7.739 -0.316 -1.482 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.616 -0.782 -0.038 1.00 0.00 H new ATOM 0 HG SER A 50 8.191 -2.589 -1.428 1.00 0.00 H new ATOM 782 N ASN A 51 7.494 0.004 2.514 1.00 0.00 N ATOM 783 CA ASN A 51 7.752 -0.259 3.935 1.00 0.00 C ATOM 784 C ASN A 51 6.524 0.065 4.793 1.00 0.00 C ATOM 785 O ASN A 51 6.452 -0.325 5.959 1.00 0.00 O ATOM 786 CB ASN A 51 8.940 0.587 4.402 1.00 0.00 C ATOM 787 CG ASN A 51 9.968 -0.216 5.172 1.00 0.00 C ATOM 788 OD1 ASN A 51 9.624 -1.059 6.000 1.00 0.00 O ATOM 789 ND2 ASN A 51 11.242 0.047 4.904 1.00 0.00 N ATOM 0 H ASN A 51 7.928 0.859 2.167 1.00 0.00 H new ATOM 0 HA ASN A 51 7.978 -1.319 4.051 1.00 0.00 H new ATOM 0 HB2 ASN A 51 9.418 1.043 3.535 1.00 0.00 H new ATOM 0 HB3 ASN A 51 8.576 1.400 5.030 1.00 0.00 H new ATOM 0 HD21 ASN A 51 11.981 -0.459 5.393 1.00 0.00 H new ATOM 0 HD22 ASN A 51 11.482 0.755 4.209 1.00 0.00 H new ATOM 796 N TYR A 52 5.557 0.762 4.210 1.00 0.00 N ATOM 797 CA TYR A 52 4.347 1.134 4.946 1.00 0.00 C ATOM 798 C TYR A 52 3.219 0.122 4.760 1.00 0.00 C ATOM 799 O TYR A 52 2.142 0.277 5.347 1.00 0.00 O ATOM 800 CB TYR A 52 3.871 2.505 4.487 1.00 0.00 C ATOM 801 CG TYR A 52 4.387 3.658 5.335 1.00 0.00 C ATOM 802 CD1 TYR A 52 5.704 3.692 5.775 1.00 0.00 C ATOM 803 CD2 TYR A 52 3.556 4.714 5.693 1.00 0.00 C ATOM 804 CE1 TYR A 52 6.171 4.741 6.545 1.00 0.00 C ATOM 805 CE2 TYR A 52 4.014 5.762 6.460 1.00 0.00 C ATOM 806 CZ TYR A 52 5.322 5.773 6.885 1.00 0.00 C ATOM 807 OH TYR A 52 5.784 6.817 7.654 1.00 0.00 O ATOM 0 H TYR A 52 5.582 1.080 3.241 1.00 0.00 H new ATOM 0 HA TYR A 52 4.605 1.152 6.005 1.00 0.00 H new ATOM 0 HB2 TYR A 52 4.184 2.659 3.454 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.781 2.521 4.496 1.00 0.00 H new ATOM 0 HD1 TYR A 52 6.374 2.887 5.512 1.00 0.00 H new ATOM 0 HD2 TYR A 52 2.528 4.712 5.362 1.00 0.00 H new ATOM 0 HE1 TYR A 52 7.198 4.752 6.879 1.00 0.00 H new ATOM 0 HE2 TYR A 52 3.350 6.571 6.726 1.00 0.00 H new ATOM 0 HH TYR A 52 5.059 7.460 7.802 1.00 0.00 H new ATOM 817 N ILE A 53 3.467 -0.934 3.985 1.00 0.00 N ATOM 818 CA ILE A 53 2.461 -1.966 3.778 1.00 0.00 C ATOM 819 C ILE A 53 2.924 -3.306 4.346 1.00 0.00 C ATOM 820 O ILE A 53 3.911 -3.884 3.893 1.00 0.00 O ATOM 821 CB ILE A 53 2.105 -2.141 2.286 1.00 0.00 C ATOM 822 CG1 ILE A 53 3.344 -2.007 1.401 1.00 0.00 C ATOM 823 CG2 ILE A 53 1.045 -1.129 1.876 1.00 0.00 C ATOM 824 CD1 ILE A 53 3.253 -2.798 0.112 1.00 0.00 C ATOM 0 H ILE A 53 4.348 -1.093 3.496 1.00 0.00 H new ATOM 0 HA ILE A 53 1.567 -1.636 4.308 1.00 0.00 H new ATOM 0 HB ILE A 53 1.705 -3.146 2.149 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.498 -0.955 1.162 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.218 -2.339 1.961 1.00 0.00 H new ATOM 0 HG21 ILE A 53 0.803 -1.263 0.822 1.00 0.00 H new ATOM 0 HG22 ILE A 53 0.148 -1.279 2.476 1.00 0.00 H new ATOM 0 HG23 ILE A 53 1.424 -0.120 2.036 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.166 -2.657 -0.467 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.129 -3.856 0.342 1.00 0.00 H new ATOM 0 HD13 ILE A 53 2.398 -2.451 -0.468 1.00 0.00 H new ATOM 836 N GLU A 54 2.182 -3.793 5.336 1.00 0.00 N ATOM 837 CA GLU A 54 2.483 -5.071 5.975 1.00 0.00 C ATOM 838 C GLU A 54 1.750 -6.216 5.273 1.00 0.00 C ATOM 839 O GLU A 54 1.219 -6.043 4.177 1.00 0.00 O ATOM 840 CB GLU A 54 2.117 -5.028 7.460 1.00 0.00 C ATOM 841 CG GLU A 54 2.952 -5.967 8.319 1.00 0.00 C ATOM 842 CD GLU A 54 2.130 -6.667 9.383 1.00 0.00 C ATOM 843 OE1 GLU A 54 0.913 -6.849 9.171 1.00 0.00 O ATOM 844 OE2 GLU A 54 2.705 -7.034 10.430 1.00 0.00 O ATOM 0 H GLU A 54 1.363 -3.319 5.715 1.00 0.00 H new ATOM 0 HA GLU A 54 3.555 -5.251 5.889 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.238 -4.009 7.827 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.064 -5.284 7.574 1.00 0.00 H new ATOM 0 HG2 GLU A 54 3.425 -6.713 7.681 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.753 -5.402 8.796 1.00 0.00 H new