USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 313 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 LEU N :NH3+ 170:sc= -2.37! (180deg=-3.14!) USER MOD Single : A 8 ASN : amide:sc= -0.338 K(o=-0.34,f=-3!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.0884 K(o=0.088,f=-2.3) USER MOD Single : A 21 THR OG1 : rot 25:sc= -1 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -61:sc= 0.205 USER MOD Single : A 31 SER OG : rot 91:sc= -0.961 USER MOD Single : A 32 SER OG : rot 86:sc= -0.69 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.217 1.983 -14.191 1.00 0.00 N ATOM 2 CA LEU A 1 2.791 2.428 -12.890 1.00 0.00 C ATOM 3 C LEU A 1 2.957 1.221 -11.964 1.00 0.00 C ATOM 4 O LEU A 1 2.506 0.132 -12.267 1.00 0.00 O ATOM 5 CB LEU A 1 1.850 3.445 -12.238 1.00 0.00 C ATOM 6 CG LEU A 1 0.445 2.849 -12.135 1.00 0.00 C ATOM 7 CD1 LEU A 1 -0.263 3.420 -10.905 1.00 0.00 C ATOM 8 CD2 LEU A 1 -0.352 3.206 -13.392 1.00 0.00 C ATOM 0 H1 LEU A 1 1.947 2.815 -14.754 1.00 0.00 H new ATOM 0 H2 LEU A 1 2.926 1.428 -14.711 1.00 0.00 H new ATOM 0 H3 LEU A 1 1.377 1.395 -14.017 1.00 0.00 H new ATOM 0 HA LEU A 1 3.763 2.890 -13.062 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.217 3.712 -11.247 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.825 4.362 -12.826 1.00 0.00 H new ATOM 0 HG LEU A 1 0.516 1.765 -12.043 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -1.264 2.995 -10.832 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.304 3.168 -10.009 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -0.334 4.504 -10.997 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -1.354 2.782 -13.320 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -0.422 4.290 -13.483 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.152 2.801 -14.270 1.00 0.00 H new ATOM 22 N LEU A 2 3.603 1.408 -10.841 1.00 0.00 N ATOM 23 CA LEU A 2 3.805 0.277 -9.890 1.00 0.00 C ATOM 24 C LEU A 2 2.575 0.140 -8.990 1.00 0.00 C ATOM 25 O LEU A 2 2.512 0.717 -7.920 1.00 0.00 O ATOM 26 CB LEU A 2 5.041 0.550 -9.028 1.00 0.00 C ATOM 27 CG LEU A 2 5.594 -0.772 -8.495 1.00 0.00 C ATOM 28 CD1 LEU A 2 6.319 -1.513 -9.620 1.00 0.00 C ATOM 29 CD2 LEU A 2 6.577 -0.490 -7.357 1.00 0.00 C ATOM 0 H LEU A 2 4.000 2.299 -10.542 1.00 0.00 H new ATOM 0 HA LEU A 2 3.949 -0.647 -10.450 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.801 1.064 -9.616 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.781 1.208 -8.199 1.00 0.00 H new ATOM 0 HG LEU A 2 4.773 -1.386 -8.125 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.713 -2.455 -9.240 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.621 -1.713 -10.433 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.140 -0.899 -9.990 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.972 -1.432 -6.976 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.397 0.124 -7.729 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.063 0.039 -6.555 1.00 0.00 H new ATOM 41 N ALA A 3 1.599 -0.621 -9.417 1.00 0.00 N ATOM 42 CA ALA A 3 0.368 -0.804 -8.593 1.00 0.00 C ATOM 43 C ALA A 3 0.479 -2.108 -7.797 1.00 0.00 C ATOM 44 O ALA A 3 -0.467 -2.867 -7.693 1.00 0.00 O ATOM 45 CB ALA A 3 -0.854 -0.863 -9.512 1.00 0.00 C ATOM 0 H ALA A 3 1.603 -1.125 -10.304 1.00 0.00 H new ATOM 0 HA ALA A 3 0.260 0.033 -7.903 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.754 -0.997 -8.912 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.929 0.066 -10.077 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.750 -1.700 -10.202 1.00 0.00 H new ATOM 51 N CYS A 4 1.631 -2.369 -7.236 1.00 0.00 N ATOM 52 CA CYS A 4 1.826 -3.617 -6.442 1.00 0.00 C ATOM 53 C CYS A 4 3.243 -3.613 -5.865 1.00 0.00 C ATOM 54 O CYS A 4 4.197 -3.978 -6.528 1.00 0.00 O ATOM 55 CB CYS A 4 1.633 -4.839 -7.352 1.00 0.00 C ATOM 56 SG CYS A 4 1.808 -6.373 -6.400 1.00 0.00 S ATOM 0 H CYS A 4 2.451 -1.766 -7.295 1.00 0.00 H new ATOM 0 HA CYS A 4 1.099 -3.664 -5.631 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.647 -4.802 -7.816 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.366 -4.819 -8.158 1.00 0.00 H new ATOM 61 N LEU A 5 3.382 -3.194 -4.636 1.00 0.00 N ATOM 62 CA LEU A 5 4.732 -3.150 -3.999 1.00 0.00 C ATOM 63 C LEU A 5 5.203 -4.570 -3.696 1.00 0.00 C ATOM 64 O LEU A 5 6.386 -4.857 -3.715 1.00 0.00 O ATOM 65 CB LEU A 5 4.663 -2.352 -2.693 1.00 0.00 C ATOM 66 CG LEU A 5 4.002 -0.995 -2.945 1.00 0.00 C ATOM 67 CD1 LEU A 5 3.838 -0.252 -1.619 1.00 0.00 C ATOM 68 CD2 LEU A 5 4.880 -0.165 -3.887 1.00 0.00 C ATOM 0 H LEU A 5 2.615 -2.878 -4.042 1.00 0.00 H new ATOM 0 HA LEU A 5 5.433 -2.670 -4.682 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.097 -2.909 -1.946 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.666 -2.209 -2.291 1.00 0.00 H new ATOM 0 HG LEU A 5 3.023 -1.149 -3.400 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.367 0.714 -1.799 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.213 -0.840 -0.947 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.817 -0.100 -1.164 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.409 0.801 -4.066 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.859 -0.013 -3.432 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.998 -0.692 -4.834 1.00 0.00 H new ATOM 80 N PHE A 6 4.287 -5.459 -3.411 1.00 0.00 N ATOM 81 CA PHE A 6 4.679 -6.864 -3.099 1.00 0.00 C ATOM 82 C PHE A 6 3.625 -7.834 -3.637 1.00 0.00 C ATOM 83 O PHE A 6 3.825 -8.480 -4.649 1.00 0.00 O ATOM 84 CB PHE A 6 4.808 -7.032 -1.582 1.00 0.00 C ATOM 85 CG PHE A 6 5.966 -6.203 -1.081 1.00 0.00 C ATOM 86 CD1 PHE A 6 7.281 -6.635 -1.296 1.00 0.00 C ATOM 87 CD2 PHE A 6 5.727 -5.004 -0.401 1.00 0.00 C ATOM 88 CE1 PHE A 6 8.355 -5.867 -0.834 1.00 0.00 C ATOM 89 CE2 PHE A 6 6.801 -4.235 0.063 1.00 0.00 C ATOM 90 CZ PHE A 6 8.116 -4.666 -0.153 1.00 0.00 C ATOM 0 H PHE A 6 3.285 -5.272 -3.381 1.00 0.00 H new ATOM 0 HA PHE A 6 5.636 -7.083 -3.573 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.886 -6.722 -1.091 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.964 -8.082 -1.333 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.466 -7.562 -1.819 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.713 -4.671 -0.234 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.369 -6.200 -1.002 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.615 -3.309 0.588 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.945 -4.073 0.205 1.00 0.00 H new ATOM 100 N GLY A 7 2.509 -7.946 -2.966 1.00 0.00 N ATOM 101 CA GLY A 7 1.440 -8.878 -3.425 1.00 0.00 C ATOM 102 C GLY A 7 1.819 -10.311 -3.050 1.00 0.00 C ATOM 103 O GLY A 7 1.453 -11.256 -3.725 1.00 0.00 O ATOM 0 H GLY A 7 2.292 -7.428 -2.114 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.488 -8.610 -2.967 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.309 -8.795 -4.504 1.00 0.00 H new ATOM 107 N ASN A 8 2.551 -10.479 -1.976 1.00 0.00 N ATOM 108 CA ASN A 8 2.959 -11.849 -1.549 1.00 0.00 C ATOM 109 C ASN A 8 1.908 -12.447 -0.601 1.00 0.00 C ATOM 110 O ASN A 8 2.140 -13.469 0.017 1.00 0.00 O ATOM 111 CB ASN A 8 4.307 -11.776 -0.829 1.00 0.00 C ATOM 112 CG ASN A 8 5.391 -11.344 -1.819 1.00 0.00 C ATOM 113 OD1 ASN A 8 5.383 -10.229 -2.299 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.330 -12.189 -2.146 1.00 0.00 N ATOM 0 H ASN A 8 2.883 -9.723 -1.377 1.00 0.00 H new ATOM 0 HA ASN A 8 3.043 -12.484 -2.431 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.252 -11.068 -0.002 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.556 -12.747 -0.401 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.058 -11.913 -2.805 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.336 -13.126 -1.742 1.00 0.00 H new ATOM 121 N GLY A 9 0.755 -11.829 -0.485 1.00 0.00 N ATOM 122 CA GLY A 9 -0.304 -12.370 0.410 1.00 0.00 C ATOM 123 C GLY A 9 -0.097 -11.900 1.857 1.00 0.00 C ATOM 124 O GLY A 9 -0.943 -12.125 2.702 1.00 0.00 O ATOM 0 H GLY A 9 0.507 -10.970 -0.976 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.283 -12.048 0.056 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.294 -13.459 0.373 1.00 0.00 H new ATOM 128 N ARG A 10 1.007 -11.253 2.158 1.00 0.00 N ATOM 129 CA ARG A 10 1.240 -10.782 3.556 1.00 0.00 C ATOM 130 C ARG A 10 1.532 -9.282 3.552 1.00 0.00 C ATOM 131 O ARG A 10 2.214 -8.774 2.682 1.00 0.00 O ATOM 132 CB ARG A 10 2.430 -11.529 4.158 1.00 0.00 C ATOM 133 CG ARG A 10 3.642 -11.369 3.242 1.00 0.00 C ATOM 134 CD ARG A 10 4.829 -12.156 3.806 1.00 0.00 C ATOM 135 NE ARG A 10 5.010 -13.419 3.025 1.00 0.00 N ATOM 136 CZ ARG A 10 5.621 -13.427 1.857 1.00 0.00 C ATOM 137 NH1 ARG A 10 6.090 -12.326 1.316 1.00 0.00 N ATOM 138 NH2 ARG A 10 5.760 -14.557 1.219 1.00 0.00 N ATOM 0 H ARG A 10 1.752 -11.033 1.496 1.00 0.00 H new ATOM 0 HA ARG A 10 0.349 -10.976 4.153 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.655 -11.138 5.150 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.188 -12.585 4.279 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.401 -11.725 2.240 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.904 -10.315 3.151 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.735 -11.552 3.756 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.658 -12.388 4.857 1.00 0.00 H new ATOM 0 HE ARG A 10 4.652 -14.295 3.405 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.986 -11.435 1.801 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.559 -12.362 0.411 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.398 -15.420 1.625 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.231 -14.577 0.314 1.00 0.00 H new ATOM 152 N CYS A 11 1.015 -8.575 4.520 1.00 0.00 N ATOM 153 CA CYS A 11 1.250 -7.098 4.586 1.00 0.00 C ATOM 154 C CYS A 11 1.231 -6.610 6.032 1.00 0.00 C ATOM 155 O CYS A 11 0.808 -7.307 6.935 1.00 0.00 O ATOM 156 CB CYS A 11 0.150 -6.356 3.821 1.00 0.00 C ATOM 157 SG CYS A 11 -1.485 -6.958 4.334 1.00 0.00 S ATOM 0 H CYS A 11 0.438 -8.954 5.271 1.00 0.00 H new ATOM 0 HA CYS A 11 2.225 -6.898 4.142 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.226 -5.285 4.007 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.280 -6.503 2.749 1.00 0.00 H new ATOM 162 N SER A 12 1.663 -5.395 6.239 1.00 0.00 N ATOM 163 CA SER A 12 1.654 -4.804 7.607 1.00 0.00 C ATOM 164 C SER A 12 0.545 -3.749 7.681 1.00 0.00 C ATOM 165 O SER A 12 -0.020 -3.492 8.727 1.00 0.00 O ATOM 166 CB SER A 12 3.007 -4.152 7.895 1.00 0.00 C ATOM 167 OG SER A 12 3.261 -4.193 9.292 1.00 0.00 O ATOM 0 H SER A 12 2.026 -4.781 5.510 1.00 0.00 H new ATOM 0 HA SER A 12 1.473 -5.584 8.347 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.797 -4.674 7.355 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.008 -3.120 7.544 1.00 0.00 H new ATOM 0 HG SER A 12 4.128 -3.777 9.479 1.00 0.00 H new ATOM 173 N SER A 13 0.229 -3.151 6.564 1.00 0.00 N ATOM 174 CA SER A 13 -0.844 -2.121 6.516 1.00 0.00 C ATOM 175 C SER A 13 -1.545 -2.220 5.157 1.00 0.00 C ATOM 176 O SER A 13 -1.185 -3.036 4.330 1.00 0.00 O ATOM 177 CB SER A 13 -0.230 -0.730 6.679 1.00 0.00 C ATOM 178 OG SER A 13 0.868 -0.595 5.786 1.00 0.00 O ATOM 0 H SER A 13 0.679 -3.338 5.668 1.00 0.00 H new ATOM 0 HA SER A 13 -1.560 -2.286 7.321 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.977 0.037 6.474 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.102 -0.584 7.707 1.00 0.00 H new ATOM 0 HG SER A 13 1.264 0.296 5.886 1.00 0.00 H new ATOM 184 N ASN A 14 -2.539 -1.404 4.922 1.00 0.00 N ATOM 185 CA ASN A 14 -3.265 -1.458 3.616 1.00 0.00 C ATOM 186 C ASN A 14 -2.315 -1.081 2.474 1.00 0.00 C ATOM 187 O ASN A 14 -2.368 -1.648 1.397 1.00 0.00 O ATOM 188 CB ASN A 14 -4.438 -0.478 3.646 1.00 0.00 C ATOM 189 CG ASN A 14 -5.661 -1.163 4.260 1.00 0.00 C ATOM 190 OD1 ASN A 14 -5.538 -1.932 5.192 1.00 0.00 O ATOM 191 ND2 ASN A 14 -6.846 -0.915 3.772 1.00 0.00 N ATOM 0 H ASN A 14 -2.881 -0.701 5.578 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.636 -2.470 3.454 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.173 0.405 4.227 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.667 -0.138 2.636 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.668 -1.367 4.173 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.950 -0.269 2.989 1.00 0.00 H new ATOM 198 N ARG A 15 -1.453 -0.122 2.699 1.00 0.00 N ATOM 199 CA ARG A 15 -0.504 0.310 1.627 1.00 0.00 C ATOM 200 C ARG A 15 0.519 -0.790 1.317 1.00 0.00 C ATOM 201 O ARG A 15 1.253 -0.693 0.350 1.00 0.00 O ATOM 202 CB ARG A 15 0.230 1.573 2.081 1.00 0.00 C ATOM 203 CG ARG A 15 -0.732 2.764 2.037 1.00 0.00 C ATOM 204 CD ARG A 15 0.027 4.047 2.381 1.00 0.00 C ATOM 205 NE ARG A 15 0.650 3.910 3.734 1.00 0.00 N ATOM 206 CZ ARG A 15 1.390 4.872 4.250 1.00 0.00 C ATOM 207 NH1 ARG A 15 1.613 5.992 3.602 1.00 0.00 N ATOM 208 NH2 ARG A 15 1.913 4.706 5.435 1.00 0.00 N ATOM 0 H ARG A 15 -1.365 0.382 3.581 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.076 0.511 0.721 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.615 1.440 3.092 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.088 1.760 1.435 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.179 2.848 1.046 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.549 2.612 2.743 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.796 4.239 1.633 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.652 4.899 2.366 1.00 0.00 H new ATOM 0 HE ARG A 15 0.499 3.055 4.269 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.210 6.134 2.676 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.189 6.720 4.025 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.747 3.841 5.949 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.487 5.442 5.846 1.00 0.00 H new ATOM 222 N ASP A 16 0.578 -1.833 2.110 1.00 0.00 N ATOM 223 CA ASP A 16 1.557 -2.927 1.835 1.00 0.00 C ATOM 224 C ASP A 16 0.948 -3.965 0.879 1.00 0.00 C ATOM 225 O ASP A 16 1.479 -5.050 0.729 1.00 0.00 O ATOM 226 CB ASP A 16 1.931 -3.608 3.151 1.00 0.00 C ATOM 227 CG ASP A 16 3.147 -2.909 3.761 1.00 0.00 C ATOM 228 OD1 ASP A 16 3.186 -1.690 3.722 1.00 0.00 O ATOM 229 OD2 ASP A 16 4.018 -3.604 4.256 1.00 0.00 O ATOM 0 H ASP A 16 -0.008 -1.972 2.933 1.00 0.00 H new ATOM 0 HA ASP A 16 2.445 -2.499 1.369 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.091 -3.569 3.844 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.153 -4.661 2.977 1.00 0.00 H new ATOM 234 N CYS A 17 -0.157 -3.654 0.232 1.00 0.00 N ATOM 235 CA CYS A 17 -0.777 -4.641 -0.704 1.00 0.00 C ATOM 236 C CYS A 17 -0.713 -4.110 -2.141 1.00 0.00 C ATOM 237 O CYS A 17 -0.028 -3.143 -2.418 1.00 0.00 O ATOM 238 CB CYS A 17 -2.228 -4.881 -0.299 1.00 0.00 C ATOM 239 SG CYS A 17 -2.262 -5.634 1.344 1.00 0.00 S ATOM 0 H CYS A 17 -0.649 -2.764 0.314 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.229 -5.582 -0.654 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.778 -3.940 -0.294 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.718 -5.533 -1.022 1.00 0.00 H new ATOM 244 N CYS A 18 -1.406 -4.743 -3.060 1.00 0.00 N ATOM 245 CA CYS A 18 -1.365 -4.282 -4.482 1.00 0.00 C ATOM 246 C CYS A 18 -2.757 -3.820 -4.929 1.00 0.00 C ATOM 247 O CYS A 18 -3.691 -3.786 -4.151 1.00 0.00 O ATOM 248 CB CYS A 18 -0.895 -5.432 -5.382 1.00 0.00 C ATOM 249 SG CYS A 18 0.668 -6.099 -4.753 1.00 0.00 S ATOM 0 H CYS A 18 -1.996 -5.556 -2.885 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.670 -3.446 -4.562 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.651 -6.217 -5.411 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.765 -5.077 -6.404 1.00 0.00 H new ATOM 254 N GLU A 19 -2.890 -3.452 -6.180 1.00 0.00 N ATOM 255 CA GLU A 19 -4.208 -2.976 -6.700 1.00 0.00 C ATOM 256 C GLU A 19 -5.263 -4.077 -6.556 1.00 0.00 C ATOM 257 O GLU A 19 -6.330 -3.856 -6.017 1.00 0.00 O ATOM 258 CB GLU A 19 -4.058 -2.595 -8.180 1.00 0.00 C ATOM 259 CG GLU A 19 -4.771 -1.267 -8.448 1.00 0.00 C ATOM 260 CD GLU A 19 -6.284 -1.469 -8.350 1.00 0.00 C ATOM 261 OE1 GLU A 19 -6.808 -2.258 -9.118 1.00 0.00 O ATOM 262 OE2 GLU A 19 -6.893 -0.832 -7.506 1.00 0.00 O ATOM 0 H GLU A 19 -2.136 -3.461 -6.867 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.528 -2.107 -6.125 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.002 -2.510 -8.438 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.478 -3.378 -8.811 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.447 -0.516 -7.727 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.507 -0.894 -9.438 1.00 0.00 H new ATOM 269 N LEU A 20 -4.975 -5.264 -7.037 1.00 0.00 N ATOM 270 CA LEU A 20 -5.962 -6.389 -6.935 1.00 0.00 C ATOM 271 C LEU A 20 -6.401 -6.576 -5.474 1.00 0.00 C ATOM 272 O LEU A 20 -7.471 -7.085 -5.199 1.00 0.00 O ATOM 273 CB LEU A 20 -5.311 -7.684 -7.449 1.00 0.00 C ATOM 274 CG LEU A 20 -6.252 -8.407 -8.428 1.00 0.00 C ATOM 275 CD1 LEU A 20 -7.573 -8.746 -7.729 1.00 0.00 C ATOM 276 CD2 LEU A 20 -6.524 -7.512 -9.645 1.00 0.00 C ATOM 0 H LEU A 20 -4.097 -5.503 -7.497 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.838 -6.154 -7.539 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.368 -7.452 -7.945 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.077 -8.339 -6.609 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.778 -9.330 -8.761 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.234 -9.258 -8.429 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.377 -9.394 -6.875 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.049 -7.828 -7.386 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.191 -8.029 -10.335 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.991 -6.583 -9.317 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.584 -7.287 -10.149 1.00 0.00 H new ATOM 288 N THR A 21 -5.581 -6.163 -4.543 1.00 0.00 N ATOM 289 CA THR A 21 -5.932 -6.301 -3.103 1.00 0.00 C ATOM 290 C THR A 21 -5.623 -4.977 -2.396 1.00 0.00 C ATOM 291 O THR A 21 -4.534 -4.793 -1.901 1.00 0.00 O ATOM 292 CB THR A 21 -5.088 -7.417 -2.481 1.00 0.00 C ATOM 293 OG1 THR A 21 -3.714 -7.050 -2.530 1.00 0.00 O ATOM 294 CG2 THR A 21 -5.301 -8.715 -3.262 1.00 0.00 C ATOM 0 H THR A 21 -4.674 -5.732 -4.723 1.00 0.00 H new ATOM 0 HA THR A 21 -6.989 -6.545 -2.996 1.00 0.00 H new ATOM 0 HB THR A 21 -5.388 -7.568 -1.444 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.637 -6.074 -2.566 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.700 -9.509 -2.819 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.354 -8.993 -3.225 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.001 -8.569 -4.300 1.00 0.00 H new ATOM 302 N PRO A 22 -6.581 -4.078 -2.369 1.00 0.00 N ATOM 303 CA PRO A 22 -6.418 -2.744 -1.723 1.00 0.00 C ATOM 304 C PRO A 22 -6.669 -2.816 -0.212 1.00 0.00 C ATOM 305 O PRO A 22 -6.753 -1.794 0.444 1.00 0.00 O ATOM 306 CB PRO A 22 -7.470 -1.885 -2.411 1.00 0.00 C ATOM 307 CG PRO A 22 -8.543 -2.822 -2.935 1.00 0.00 C ATOM 308 CD PRO A 22 -7.954 -4.234 -2.965 1.00 0.00 C ATOM 0 HA PRO A 22 -5.408 -2.349 -1.828 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.896 -1.165 -1.712 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.027 -1.314 -3.226 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.425 -2.789 -2.295 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -8.861 -2.519 -3.933 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.561 -4.931 -2.387 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.904 -4.622 -3.982 1.00 0.00 H new ATOM 316 N VAL A 23 -6.790 -4.001 0.353 1.00 0.00 N ATOM 317 CA VAL A 23 -7.032 -4.085 1.826 1.00 0.00 C ATOM 318 C VAL A 23 -5.992 -4.992 2.496 1.00 0.00 C ATOM 319 O VAL A 23 -5.540 -5.970 1.933 1.00 0.00 O ATOM 320 CB VAL A 23 -8.451 -4.609 2.082 1.00 0.00 C ATOM 321 CG1 VAL A 23 -8.615 -6.028 1.537 1.00 0.00 C ATOM 322 CG2 VAL A 23 -8.739 -4.598 3.587 1.00 0.00 C ATOM 0 H VAL A 23 -6.732 -4.894 -0.136 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.935 -3.090 2.259 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.158 -3.959 1.567 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.629 -6.377 1.731 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.430 -6.029 0.463 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.903 -6.691 2.028 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.747 -4.970 3.767 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.019 -5.236 4.100 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.655 -3.579 3.966 1.00 0.00 H new ATOM 332 N CYS A 24 -5.624 -4.662 3.707 1.00 0.00 N ATOM 333 CA CYS A 24 -4.627 -5.480 4.455 1.00 0.00 C ATOM 334 C CYS A 24 -5.270 -5.927 5.769 1.00 0.00 C ATOM 335 O CYS A 24 -5.298 -5.193 6.739 1.00 0.00 O ATOM 336 CB CYS A 24 -3.383 -4.626 4.735 1.00 0.00 C ATOM 337 SG CYS A 24 -2.145 -5.582 5.656 1.00 0.00 S ATOM 0 H CYS A 24 -5.977 -3.850 4.214 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.328 -6.353 3.875 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.955 -4.278 3.795 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.664 -3.740 5.305 1.00 0.00 H new ATOM 342 N LYS A 25 -5.796 -7.123 5.798 1.00 0.00 N ATOM 343 CA LYS A 25 -6.456 -7.626 7.040 1.00 0.00 C ATOM 344 C LYS A 25 -5.796 -8.930 7.495 1.00 0.00 C ATOM 345 O LYS A 25 -5.426 -9.763 6.690 1.00 0.00 O ATOM 346 CB LYS A 25 -7.941 -7.876 6.758 1.00 0.00 C ATOM 347 CG LYS A 25 -8.771 -7.478 7.982 1.00 0.00 C ATOM 348 CD LYS A 25 -9.006 -5.966 7.968 1.00 0.00 C ATOM 349 CE LYS A 25 -10.062 -5.621 6.916 1.00 0.00 C ATOM 350 NZ LYS A 25 -11.402 -5.545 7.564 1.00 0.00 N ATOM 0 H LYS A 25 -5.797 -7.775 5.014 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.350 -6.881 7.829 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.258 -7.301 5.888 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.105 -8.927 6.521 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.725 -8.005 7.975 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.253 -7.768 8.896 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.334 -5.630 8.951 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.074 -5.445 7.747 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.821 -4.670 6.442 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.068 -6.376 6.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.120 -5.311 6.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.631 -6.463 7.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.391 -4.809 8.299 1.00 0.00 H new ATOM 364 N ARG A 26 -5.655 -9.109 8.784 1.00 0.00 N ATOM 365 CA ARG A 26 -5.027 -10.355 9.322 1.00 0.00 C ATOM 366 C ARG A 26 -3.601 -10.497 8.784 1.00 0.00 C ATOM 367 O ARG A 26 -3.141 -11.587 8.505 1.00 0.00 O ATOM 368 CB ARG A 26 -5.858 -11.572 8.904 1.00 0.00 C ATOM 369 CG ARG A 26 -6.974 -11.804 9.926 1.00 0.00 C ATOM 370 CD ARG A 26 -7.219 -13.305 10.088 1.00 0.00 C ATOM 371 NE ARG A 26 -7.626 -13.593 11.499 1.00 0.00 N ATOM 372 CZ ARG A 26 -8.209 -14.727 11.830 1.00 0.00 C ATOM 373 NH1 ARG A 26 -8.462 -15.658 10.938 1.00 0.00 N ATOM 374 NH2 ARG A 26 -8.543 -14.932 13.075 1.00 0.00 N ATOM 0 H ARG A 26 -5.951 -8.439 9.494 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.993 -10.295 10.410 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.285 -11.412 7.914 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.222 -12.455 8.838 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.699 -11.365 10.885 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.889 -11.309 9.599 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.997 -13.634 9.399 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.316 -13.861 9.838 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.448 -12.895 12.221 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.206 -15.512 9.962 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.915 -16.527 11.222 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.352 -14.218 13.778 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.995 -15.806 13.345 1.00 0.00 H new ATOM 388 N GLY A 27 -2.898 -9.401 8.643 1.00 0.00 N ATOM 389 CA GLY A 27 -1.495 -9.460 8.128 1.00 0.00 C ATOM 390 C GLY A 27 -1.478 -10.086 6.731 1.00 0.00 C ATOM 391 O GLY A 27 -0.509 -10.703 6.332 1.00 0.00 O ATOM 0 H GLY A 27 -3.237 -8.464 8.863 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.069 -8.457 8.092 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.874 -10.046 8.806 1.00 0.00 H new ATOM 395 N SER A 28 -2.545 -9.930 5.990 1.00 0.00 N ATOM 396 CA SER A 28 -2.601 -10.513 4.618 1.00 0.00 C ATOM 397 C SER A 28 -3.287 -9.523 3.677 1.00 0.00 C ATOM 398 O SER A 28 -3.910 -8.578 4.113 1.00 0.00 O ATOM 399 CB SER A 28 -3.392 -11.822 4.650 1.00 0.00 C ATOM 400 OG SER A 28 -2.547 -12.870 5.103 1.00 0.00 O ATOM 0 H SER A 28 -3.382 -9.422 6.278 1.00 0.00 H new ATOM 0 HA SER A 28 -1.590 -10.712 4.264 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.254 -11.723 5.310 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.776 -12.053 3.656 1.00 0.00 H new ATOM 0 HG SER A 28 -1.794 -12.974 4.484 1.00 0.00 H new ATOM 406 N CYS A 29 -3.172 -9.730 2.391 1.00 0.00 N ATOM 407 CA CYS A 29 -3.816 -8.792 1.421 1.00 0.00 C ATOM 408 C CYS A 29 -5.011 -9.464 0.752 1.00 0.00 C ATOM 409 O CYS A 29 -4.952 -10.622 0.383 1.00 0.00 O ATOM 410 CB CYS A 29 -2.816 -8.415 0.328 1.00 0.00 C ATOM 411 SG CYS A 29 -1.462 -7.461 1.037 1.00 0.00 S ATOM 0 H CYS A 29 -2.661 -10.506 1.970 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.141 -7.906 1.966 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.428 -9.315 -0.148 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.314 -7.834 -0.448 1.00 0.00 H new ATOM 416 N VAL A 30 -6.084 -8.737 0.559 1.00 0.00 N ATOM 417 CA VAL A 30 -7.263 -9.321 -0.123 1.00 0.00 C ATOM 418 C VAL A 30 -8.010 -8.209 -0.860 1.00 0.00 C ATOM 419 O VAL A 30 -7.636 -7.041 -0.804 1.00 0.00 O ATOM 420 CB VAL A 30 -8.183 -10.009 0.896 1.00 0.00 C ATOM 421 CG1 VAL A 30 -7.402 -11.098 1.633 1.00 0.00 C ATOM 422 CG2 VAL A 30 -8.704 -8.990 1.908 1.00 0.00 C ATOM 0 H VAL A 30 -6.187 -7.764 0.847 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.936 -10.074 -0.840 1.00 0.00 H new ATOM 0 HB VAL A 30 -9.028 -10.452 0.368 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.054 -11.587 2.357 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.039 -11.834 0.916 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.555 -10.650 2.153 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.355 -9.490 2.625 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.864 -8.538 2.435 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.266 -8.214 1.387 1.00 0.00 H new ATOM 432 N SER A 31 -9.051 -8.569 -1.555 1.00 0.00 N ATOM 433 CA SER A 31 -9.836 -7.562 -2.317 1.00 0.00 C ATOM 434 C SER A 31 -10.999 -7.061 -1.464 1.00 0.00 C ATOM 435 O SER A 31 -11.959 -7.772 -1.226 1.00 0.00 O ATOM 436 CB SER A 31 -10.378 -8.199 -3.597 1.00 0.00 C ATOM 437 OG SER A 31 -10.929 -7.185 -4.428 1.00 0.00 O ATOM 0 H SER A 31 -9.394 -9.527 -1.628 1.00 0.00 H new ATOM 0 HA SER A 31 -9.191 -6.722 -2.574 1.00 0.00 H new ATOM 0 HB2 SER A 31 -9.580 -8.723 -4.123 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.139 -8.940 -3.354 1.00 0.00 H new ATOM 0 HG SER A 31 -10.237 -6.847 -5.034 1.00 0.00 H new ATOM 443 N SER A 32 -10.918 -5.840 -1.007 1.00 0.00 N ATOM 444 CA SER A 32 -12.018 -5.275 -0.168 1.00 0.00 C ATOM 445 C SER A 32 -13.266 -5.071 -1.027 1.00 0.00 C ATOM 446 O SER A 32 -14.368 -5.383 -0.617 1.00 0.00 O ATOM 447 CB SER A 32 -11.579 -3.932 0.417 1.00 0.00 C ATOM 448 OG SER A 32 -10.659 -3.310 -0.471 1.00 0.00 O ATOM 0 H SER A 32 -10.137 -5.207 -1.178 1.00 0.00 H new ATOM 0 HA SER A 32 -12.244 -5.968 0.642 1.00 0.00 H new ATOM 0 HB2 SER A 32 -12.445 -3.289 0.570 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.116 -4.081 1.392 1.00 0.00 H new ATOM 0 HG SER A 32 -11.151 -2.802 -1.149 1.00 0.00 H new ATOM 454 N GLY A 33 -13.101 -4.546 -2.216 1.00 0.00 N ATOM 455 CA GLY A 33 -14.276 -4.315 -3.108 1.00 0.00 C ATOM 456 C GLY A 33 -13.847 -3.467 -4.316 1.00 0.00 C ATOM 457 O GLY A 33 -13.882 -2.254 -4.248 1.00 0.00 O ATOM 0 H GLY A 33 -12.201 -4.267 -2.607 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -14.682 -5.268 -3.446 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.069 -3.808 -2.558 1.00 0.00 H new ATOM 461 N PRO A 34 -13.451 -4.117 -5.394 1.00 0.00 N ATOM 462 CA PRO A 34 -13.004 -3.435 -6.649 1.00 0.00 C ATOM 463 C PRO A 34 -14.208 -3.096 -7.532 1.00 0.00 C ATOM 464 O PRO A 34 -14.564 -3.843 -8.423 1.00 0.00 O ATOM 465 CB PRO A 34 -12.114 -4.473 -7.317 1.00 0.00 C ATOM 466 CG PRO A 34 -12.544 -5.836 -6.802 1.00 0.00 C ATOM 467 CD PRO A 34 -13.384 -5.617 -5.541 1.00 0.00 C ATOM 0 HA PRO A 34 -12.489 -2.492 -6.467 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -12.213 -4.423 -8.401 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -11.066 -4.287 -7.084 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -13.123 -6.365 -7.559 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -11.673 -6.452 -6.578 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -14.378 -6.051 -5.645 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -12.923 -6.082 -4.670 1.00 0.00 H new ATOM 475 N GLY A 35 -14.836 -1.974 -7.287 1.00 0.00 N ATOM 476 CA GLY A 35 -16.019 -1.575 -8.104 1.00 0.00 C ATOM 477 C GLY A 35 -16.751 -0.423 -7.414 1.00 0.00 C ATOM 478 O GLY A 35 -17.304 0.446 -8.060 1.00 0.00 O ATOM 0 H GLY A 35 -14.578 -1.315 -6.552 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -15.700 -1.272 -9.101 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -16.691 -2.424 -8.229 1.00 0.00 H new ATOM 482 N LEU A 36 -16.755 -0.412 -6.105 1.00 0.00 N ATOM 483 CA LEU A 36 -17.447 0.679 -5.361 1.00 0.00 C ATOM 484 C LEU A 36 -16.404 1.567 -4.674 1.00 0.00 C ATOM 485 O LEU A 36 -16.193 1.483 -3.478 1.00 0.00 O ATOM 486 CB LEU A 36 -18.377 0.068 -4.308 1.00 0.00 C ATOM 487 CG LEU A 36 -19.792 -0.037 -4.876 1.00 0.00 C ATOM 488 CD1 LEU A 36 -20.624 -0.981 -4.004 1.00 0.00 C ATOM 489 CD2 LEU A 36 -20.442 1.349 -4.885 1.00 0.00 C ATOM 0 H LEU A 36 -16.306 -1.116 -5.519 1.00 0.00 H new ATOM 0 HA LEU A 36 -18.034 1.280 -6.056 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -18.016 -0.919 -4.018 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -18.380 0.684 -3.409 1.00 0.00 H new ATOM 0 HG LEU A 36 -19.746 -0.426 -5.893 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -21.633 -1.056 -4.409 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -20.163 -1.969 -3.994 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -20.669 -0.592 -2.987 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -21.451 1.275 -5.290 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -20.487 1.736 -3.867 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -19.851 2.024 -5.504 1.00 0.00 H new ATOM 501 N VAL A 37 -15.750 2.415 -5.427 1.00 0.00 N ATOM 502 CA VAL A 37 -14.717 3.312 -4.832 1.00 0.00 C ATOM 503 C VAL A 37 -15.177 4.767 -4.949 1.00 0.00 C ATOM 504 O VAL A 37 -16.206 5.055 -5.530 1.00 0.00 O ATOM 505 CB VAL A 37 -13.394 3.133 -5.579 1.00 0.00 C ATOM 506 CG1 VAL A 37 -12.852 1.725 -5.329 1.00 0.00 C ATOM 507 CG2 VAL A 37 -13.624 3.330 -7.080 1.00 0.00 C ATOM 0 H VAL A 37 -15.889 2.524 -6.432 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.577 3.059 -3.781 1.00 0.00 H new ATOM 0 HB VAL A 37 -12.674 3.869 -5.221 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -11.909 1.598 -5.861 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -12.687 1.583 -4.261 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -13.572 0.989 -5.686 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -12.681 3.203 -7.612 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -14.345 2.595 -7.437 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -14.010 4.333 -7.260 1.00 0.00 H new ATOM 517 N GLY A 38 -14.420 5.682 -4.401 1.00 0.00 N ATOM 518 CA GLY A 38 -14.805 7.123 -4.473 1.00 0.00 C ATOM 519 C GLY A 38 -15.438 7.551 -3.149 1.00 0.00 C ATOM 520 O GLY A 38 -14.751 7.816 -2.180 1.00 0.00 O ATOM 0 H GLY A 38 -13.549 5.492 -3.905 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -13.927 7.734 -4.683 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -15.507 7.282 -5.292 1.00 0.00 H new ATOM 524 N GLY A 39 -16.745 7.620 -3.103 1.00 0.00 N ATOM 525 CA GLY A 39 -17.434 8.031 -1.844 1.00 0.00 C ATOM 526 C GLY A 39 -17.175 6.988 -0.755 1.00 0.00 C ATOM 527 O GLY A 39 -16.406 6.063 -0.942 1.00 0.00 O ATOM 0 H GLY A 39 -17.365 7.409 -3.885 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -17.072 9.007 -1.521 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -18.505 8.131 -2.019 1.00 0.00 H new ATOM 531 N ILE A 40 -17.812 7.132 0.379 1.00 0.00 N ATOM 532 CA ILE A 40 -17.610 6.151 1.488 1.00 0.00 C ATOM 533 C ILE A 40 -18.688 5.057 1.429 1.00 0.00 C ATOM 534 O ILE A 40 -18.535 3.999 2.009 1.00 0.00 O ATOM 535 CB ILE A 40 -17.671 6.889 2.834 1.00 0.00 C ATOM 536 CG1 ILE A 40 -17.426 5.901 3.980 1.00 0.00 C ATOM 537 CG2 ILE A 40 -19.045 7.545 3.011 1.00 0.00 C ATOM 538 CD1 ILE A 40 -16.915 6.657 5.208 1.00 0.00 C ATOM 0 H ILE A 40 -18.465 7.888 0.585 1.00 0.00 H new ATOM 0 HA ILE A 40 -16.634 5.678 1.381 1.00 0.00 H new ATOM 0 HB ILE A 40 -16.900 7.660 2.848 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -18.349 5.374 4.223 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -16.699 5.148 3.675 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -19.079 8.066 3.968 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -19.215 8.258 2.204 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -19.820 6.779 2.987 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -16.741 5.953 6.022 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -15.982 7.164 4.961 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -17.657 7.393 5.517 1.00 0.00 H new ATOM 550 N LEU A 41 -19.771 5.305 0.735 1.00 0.00 N ATOM 551 CA LEU A 41 -20.857 4.284 0.639 1.00 0.00 C ATOM 552 C LEU A 41 -20.317 3.021 -0.036 1.00 0.00 C ATOM 553 O LEU A 41 -19.892 3.049 -1.175 1.00 0.00 O ATOM 554 CB LEU A 41 -22.013 4.849 -0.189 1.00 0.00 C ATOM 555 CG LEU A 41 -22.896 5.729 0.697 1.00 0.00 C ATOM 556 CD1 LEU A 41 -23.505 6.852 -0.145 1.00 0.00 C ATOM 557 CD2 LEU A 41 -24.018 4.881 1.301 1.00 0.00 C ATOM 0 H LEU A 41 -19.949 6.173 0.230 1.00 0.00 H new ATOM 0 HA LEU A 41 -21.211 4.036 1.640 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -21.625 5.431 -1.025 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -22.602 4.035 -0.613 1.00 0.00 H new ATOM 0 HG LEU A 41 -22.293 6.159 1.497 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -24.134 7.479 0.486 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -22.707 7.456 -0.577 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -24.108 6.421 -0.945 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -24.648 5.507 1.933 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -24.620 4.451 0.501 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -23.586 4.080 1.900 1.00 0.00 H new ATOM 569 N GLY A 42 -20.330 1.914 0.663 1.00 0.00 N ATOM 570 CA GLY A 42 -19.819 0.642 0.072 1.00 0.00 C ATOM 571 C GLY A 42 -18.712 0.075 0.963 1.00 0.00 C ATOM 572 O GLY A 42 -17.663 -0.317 0.488 1.00 0.00 O ATOM 0 H GLY A 42 -20.674 1.837 1.620 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -20.630 -0.080 -0.022 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -19.436 0.823 -0.932 1.00 0.00 H new ATOM 576 N GLY A 43 -18.941 0.031 2.251 1.00 0.00 N ATOM 577 CA GLY A 43 -17.907 -0.508 3.183 1.00 0.00 C ATOM 578 C GLY A 43 -18.526 -0.722 4.566 1.00 0.00 C ATOM 579 O GLY A 43 -19.050 0.195 5.168 1.00 0.00 O ATOM 0 H GLY A 43 -19.802 0.346 2.698 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -17.513 -1.449 2.800 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -17.068 0.185 3.252 1.00 0.00 H new ATOM 583 N ILE A 44 -18.469 -1.931 5.071 1.00 0.00 N ATOM 584 CA ILE A 44 -19.051 -2.221 6.418 1.00 0.00 C ATOM 585 C ILE A 44 -20.547 -1.893 6.414 1.00 0.00 C ATOM 586 O ILE A 44 -20.940 -0.752 6.566 1.00 0.00 O ATOM 587 CB ILE A 44 -18.343 -1.372 7.476 1.00 0.00 C ATOM 588 CG1 ILE A 44 -16.831 -1.592 7.378 1.00 0.00 C ATOM 589 CG2 ILE A 44 -18.828 -1.778 8.868 1.00 0.00 C ATOM 590 CD1 ILE A 44 -16.217 -0.526 6.469 1.00 0.00 C ATOM 0 H ILE A 44 -18.042 -2.732 4.606 1.00 0.00 H new ATOM 0 HA ILE A 44 -18.914 -3.277 6.650 1.00 0.00 H new ATOM 0 HB ILE A 44 -18.570 -0.319 7.307 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -16.381 -1.543 8.369 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -16.623 -2.586 6.982 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -18.323 -1.172 9.620 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -19.904 -1.621 8.939 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -18.603 -2.831 9.039 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -15.141 -0.683 6.400 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -16.659 -0.597 5.475 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -16.413 0.463 6.884 1.00 0.00 H new ATOM 602 N LEU A 45 -21.380 -2.888 6.243 1.00 0.00 N ATOM 603 CA LEU A 45 -22.852 -2.645 6.227 1.00 0.00 C ATOM 604 C LEU A 45 -23.571 -3.828 6.878 1.00 0.00 C ATOM 605 O LEU A 45 -23.614 -4.881 6.264 1.00 0.00 O ATOM 606 CB LEU A 45 -23.326 -2.494 4.779 1.00 0.00 C ATOM 607 CG LEU A 45 -24.674 -1.771 4.756 1.00 0.00 C ATOM 608 CD1 LEU A 45 -24.469 -0.296 5.108 1.00 0.00 C ATOM 609 CD2 LEU A 45 -25.284 -1.880 3.357 1.00 0.00 C ATOM 610 OXT LEU A 45 -24.066 -3.661 7.981 1.00 0.00 O ATOM 0 H LEU A 45 -21.102 -3.861 6.113 1.00 0.00 H new ATOM 0 HA LEU A 45 -23.077 -1.734 6.781 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -22.591 -1.934 4.201 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -23.419 -3.474 4.312 1.00 0.00 H new ATOM 0 HG LEU A 45 -25.344 -2.228 5.484 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -25.430 0.219 5.092 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -24.032 -0.217 6.103 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -23.799 0.162 4.380 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -26.245 -1.366 3.338 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -24.613 -1.422 2.631 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -25.430 -2.930 3.104 1.00 0.00 H new TER 622 LEU A 45