USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 292 hydrogens (9 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 35 SME H2 : A 35 SME N : A 34 LEU C :(H bumps) USER MOD Set 1.1: A 27 ASN : amide:sc= -0.996 K(o=-1.6,f=-4.1) USER MOD Set 1.2: A 28 LYS NZ :NH3+ -117:sc= -0.594 (180deg=-2.42!) USER MOD Set 2.1: A 15 GLN : amide:sc= -2.71! K(o=-4.4!,f=0.86) USER MOD Set 2.2: A 16 LYS NZ :NH3+ -108:sc= -1.69! (180deg=0) USER MOD Set 3.1: A 8 SER OG : rot 134:sc= 0.157 USER MOD Set 3.2: A 13 HIS : no HD1:sc= -0.399 K(o=-0.24,f=-1.2) USER MOD Single : A 1 ASP N :NH3+ -124:sc= 0.0881 (180deg=-0.164) USER MOD Single : A 6 HIS : no HD1:sc= -1.15 K(o=-1.1,f=-2.5!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -3.35 X(o=-3.4,f=-3.8) USER MOD Single : A 26 SER OG : rot 81:sc= 0.601 USER MOD Single : A 35 SME CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.603 -16.659 17.800 1.00 0.00 N ATOM 2 CA ASP A 1 3.146 -15.880 16.610 1.00 0.00 C ATOM 3 C ASP A 1 1.632 -16.026 16.432 1.00 0.00 C ATOM 4 O ASP A 1 1.003 -16.814 17.114 1.00 0.00 O ATOM 5 CB ASP A 1 3.845 -16.392 15.350 1.00 0.00 C ATOM 6 CG ASP A 1 5.366 -16.240 15.508 1.00 0.00 C ATOM 7 OD1 ASP A 1 5.845 -15.172 15.165 1.00 0.00 O ATOM 8 OD2 ASP A 1 5.961 -17.202 15.965 1.00 0.00 O ATOM 0 H1 ASP A 1 4.107 -16.028 18.456 1.00 0.00 H new ATOM 0 H2 ASP A 1 2.779 -17.072 18.282 1.00 0.00 H new ATOM 0 H3 ASP A 1 4.242 -17.420 17.492 1.00 0.00 H new ATOM 0 HA ASP A 1 3.395 -14.831 16.768 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.589 -17.438 15.179 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.502 -15.834 14.479 1.00 0.00 H new ATOM 15 N ALA A 2 1.092 -15.261 15.514 1.00 0.00 N ATOM 16 CA ALA A 2 -0.369 -15.298 15.233 1.00 0.00 C ATOM 17 C ALA A 2 -0.675 -14.456 13.992 1.00 0.00 C ATOM 18 O ALA A 2 -0.651 -13.242 14.044 1.00 0.00 O ATOM 19 CB ALA A 2 -1.148 -14.730 16.437 1.00 0.00 C ATOM 0 H ALA A 2 1.617 -14.602 14.939 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.672 -16.331 15.059 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.217 -14.760 16.226 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.937 -15.329 17.323 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.842 -13.699 16.615 1.00 0.00 H new ATOM 25 N GLU A 3 -0.951 -15.134 12.907 1.00 0.00 N ATOM 26 CA GLU A 3 -1.274 -14.450 11.624 1.00 0.00 C ATOM 27 C GLU A 3 -2.793 -14.206 11.614 1.00 0.00 C ATOM 28 O GLU A 3 -3.533 -14.749 10.816 1.00 0.00 O ATOM 29 CB GLU A 3 -0.823 -15.372 10.463 1.00 0.00 C ATOM 30 CG GLU A 3 -0.521 -14.540 9.193 1.00 0.00 C ATOM 31 CD GLU A 3 -1.832 -14.012 8.584 1.00 0.00 C ATOM 32 OE1 GLU A 3 -2.460 -14.801 7.897 1.00 0.00 O ATOM 33 OE2 GLU A 3 -2.132 -12.855 8.839 1.00 0.00 O ATOM 0 H GLU A 3 -0.966 -16.153 12.859 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.762 -13.494 11.511 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.065 -15.930 10.759 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.602 -16.103 10.248 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.135 -13.706 9.442 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.007 -15.154 8.463 1.00 0.00 H new ATOM 40 N PHE A 4 -3.204 -13.372 12.533 1.00 0.00 N ATOM 41 CA PHE A 4 -4.643 -13.013 12.684 1.00 0.00 C ATOM 42 C PHE A 4 -5.163 -12.071 11.589 1.00 0.00 C ATOM 43 O PHE A 4 -4.439 -11.659 10.702 1.00 0.00 O ATOM 44 CB PHE A 4 -4.823 -12.365 14.077 1.00 0.00 C ATOM 45 CG PHE A 4 -3.952 -11.097 14.190 1.00 0.00 C ATOM 46 CD1 PHE A 4 -4.366 -9.901 13.628 1.00 0.00 C ATOM 47 CD2 PHE A 4 -2.739 -11.142 14.851 1.00 0.00 C ATOM 48 CE1 PHE A 4 -3.580 -8.773 13.727 1.00 0.00 C ATOM 49 CE2 PHE A 4 -1.951 -10.015 14.951 1.00 0.00 C ATOM 50 CZ PHE A 4 -2.371 -8.829 14.389 1.00 0.00 C ATOM 0 H PHE A 4 -2.585 -12.914 13.202 1.00 0.00 H new ATOM 0 HA PHE A 4 -5.231 -13.925 12.585 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.871 -12.111 14.235 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.546 -13.076 14.856 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.312 -9.852 13.108 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.405 -12.069 15.293 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.911 -7.844 13.286 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.005 -10.062 15.470 1.00 0.00 H new ATOM 0 HZ PHE A 4 -1.755 -7.945 14.467 1.00 0.00 H new ATOM 60 N ARG A 5 -6.433 -11.776 11.720 1.00 0.00 N ATOM 61 CA ARG A 5 -7.163 -10.881 10.788 1.00 0.00 C ATOM 62 C ARG A 5 -8.526 -10.603 11.450 1.00 0.00 C ATOM 63 O ARG A 5 -9.579 -10.789 10.868 1.00 0.00 O ATOM 64 CB ARG A 5 -7.304 -11.608 9.415 1.00 0.00 C ATOM 65 CG ARG A 5 -6.671 -10.712 8.332 1.00 0.00 C ATOM 66 CD ARG A 5 -6.895 -11.315 6.929 1.00 0.00 C ATOM 67 NE ARG A 5 -5.665 -11.061 6.114 1.00 0.00 N ATOM 68 CZ ARG A 5 -4.567 -11.751 6.304 1.00 0.00 C ATOM 69 NH1 ARG A 5 -4.527 -12.684 7.214 1.00 0.00 N ATOM 70 NH2 ARG A 5 -3.528 -11.474 5.564 1.00 0.00 N ATOM 0 H ARG A 5 -7.014 -12.141 12.475 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.650 -9.938 10.600 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.807 -12.578 9.445 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.354 -11.794 9.189 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.106 -9.714 8.378 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.603 -10.603 8.521 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.090 -12.385 7.001 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.766 -10.863 6.455 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.682 -10.336 5.396 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.352 -12.879 7.781 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.671 -13.219 7.359 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.585 -10.737 4.861 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.660 -11.994 5.689 1.00 0.00 H new ATOM 84 N HIS A 6 -8.445 -10.155 12.680 1.00 0.00 N ATOM 85 CA HIS A 6 -9.659 -9.829 13.489 1.00 0.00 C ATOM 86 C HIS A 6 -10.252 -8.447 13.170 1.00 0.00 C ATOM 87 O HIS A 6 -10.904 -7.820 13.985 1.00 0.00 O ATOM 88 CB HIS A 6 -9.260 -9.925 14.958 1.00 0.00 C ATOM 89 CG HIS A 6 -10.487 -10.306 15.790 1.00 0.00 C ATOM 90 ND1 HIS A 6 -11.329 -9.476 16.311 1.00 0.00 N ATOM 91 CD2 HIS A 6 -10.962 -11.552 16.154 1.00 0.00 C ATOM 92 CE1 HIS A 6 -12.247 -10.134 16.945 1.00 0.00 C ATOM 93 NE2 HIS A 6 -12.059 -11.428 16.874 1.00 0.00 N ATOM 0 H HIS A 6 -7.563 -9.998 13.168 1.00 0.00 H new ATOM 0 HA HIS A 6 -10.449 -10.539 13.243 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -8.474 -10.669 15.086 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -8.855 -8.972 15.300 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -10.501 -12.491 15.887 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -13.069 -9.671 17.470 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -12.630 -12.169 17.282 1.00 0.00 H new ATOM 101 N ASP A 7 -9.990 -8.039 11.960 1.00 0.00 N ATOM 102 CA ASP A 7 -10.463 -6.734 11.435 1.00 0.00 C ATOM 103 C ASP A 7 -11.989 -6.687 11.305 1.00 0.00 C ATOM 104 O ASP A 7 -12.615 -7.701 11.061 1.00 0.00 O ATOM 105 CB ASP A 7 -9.807 -6.505 10.069 1.00 0.00 C ATOM 106 CG ASP A 7 -10.044 -7.729 9.163 1.00 0.00 C ATOM 107 OD1 ASP A 7 -11.111 -7.780 8.574 1.00 0.00 O ATOM 108 OD2 ASP A 7 -9.141 -8.546 9.112 1.00 0.00 O ATOM 0 H ASP A 7 -9.445 -8.582 11.290 1.00 0.00 H new ATOM 0 HA ASP A 7 -10.183 -5.947 12.135 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -10.220 -5.611 9.603 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -8.738 -6.335 10.193 1.00 0.00 H new ATOM 113 N SER A 8 -12.534 -5.506 11.473 1.00 0.00 N ATOM 114 CA SER A 8 -14.015 -5.289 11.379 1.00 0.00 C ATOM 115 C SER A 8 -14.743 -6.295 12.287 1.00 0.00 C ATOM 116 O SER A 8 -15.740 -6.894 11.929 1.00 0.00 O ATOM 117 CB SER A 8 -14.452 -5.454 9.895 1.00 0.00 C ATOM 118 OG SER A 8 -14.217 -4.167 9.343 1.00 0.00 O ATOM 0 H SER A 8 -12.000 -4.661 11.677 1.00 0.00 H new ATOM 0 HA SER A 8 -14.274 -4.284 11.713 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.870 -6.223 9.387 1.00 0.00 H new ATOM 0 HB3 SER A 8 -15.500 -5.742 9.813 1.00 0.00 H new ATOM 0 HG SER A 8 -13.750 -4.259 8.487 1.00 0.00 H new ATOM 124 N GLY A 9 -14.174 -6.425 13.459 1.00 0.00 N ATOM 125 CA GLY A 9 -14.702 -7.345 14.508 1.00 0.00 C ATOM 126 C GLY A 9 -14.395 -6.712 15.866 1.00 0.00 C ATOM 127 O GLY A 9 -15.296 -6.351 16.598 1.00 0.00 O ATOM 0 H GLY A 9 -13.337 -5.913 13.739 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -15.775 -7.491 14.386 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -14.236 -8.327 14.428 1.00 0.00 H new ATOM 131 N TYR A 10 -13.121 -6.601 16.151 1.00 0.00 N ATOM 132 CA TYR A 10 -12.652 -6.003 17.431 1.00 0.00 C ATOM 133 C TYR A 10 -11.467 -5.067 17.141 1.00 0.00 C ATOM 134 O TYR A 10 -10.778 -4.632 18.045 1.00 0.00 O ATOM 135 CB TYR A 10 -12.248 -7.156 18.359 1.00 0.00 C ATOM 136 CG TYR A 10 -11.918 -6.653 19.773 1.00 0.00 C ATOM 137 CD1 TYR A 10 -12.892 -6.065 20.560 1.00 0.00 C ATOM 138 CD2 TYR A 10 -10.635 -6.786 20.277 1.00 0.00 C ATOM 139 CE1 TYR A 10 -12.586 -5.618 21.828 1.00 0.00 C ATOM 140 CE2 TYR A 10 -10.331 -6.338 21.544 1.00 0.00 C ATOM 141 CZ TYR A 10 -11.305 -5.752 22.327 1.00 0.00 C ATOM 142 OH TYR A 10 -10.999 -5.303 23.594 1.00 0.00 O ATOM 0 H TYR A 10 -12.371 -6.909 15.532 1.00 0.00 H new ATOM 0 HA TYR A 10 -13.432 -5.412 17.912 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.058 -7.884 18.411 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -11.382 -7.672 17.944 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -13.897 -5.956 20.179 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.867 -7.244 19.672 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -13.353 -5.160 22.435 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.327 -6.446 21.926 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.054 -5.478 23.784 1.00 0.00 H new ATOM 152 N GLU A 11 -11.270 -4.784 15.876 1.00 0.00 N ATOM 153 CA GLU A 11 -10.159 -3.894 15.447 1.00 0.00 C ATOM 154 C GLU A 11 -10.438 -3.319 14.051 1.00 0.00 C ATOM 155 O GLU A 11 -11.370 -3.733 13.392 1.00 0.00 O ATOM 156 CB GLU A 11 -8.851 -4.721 15.448 1.00 0.00 C ATOM 157 CG GLU A 11 -7.822 -4.066 16.395 1.00 0.00 C ATOM 158 CD GLU A 11 -7.369 -2.706 15.825 1.00 0.00 C ATOM 159 OE1 GLU A 11 -6.533 -2.736 14.937 1.00 0.00 O ATOM 160 OE2 GLU A 11 -7.884 -1.709 16.306 1.00 0.00 O ATOM 0 H GLU A 11 -11.846 -5.141 15.113 1.00 0.00 H new ATOM 0 HA GLU A 11 -10.066 -3.053 16.134 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.056 -5.743 15.768 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -8.445 -4.779 14.438 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -8.262 -3.927 17.383 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.961 -4.722 16.519 1.00 0.00 H new ATOM 167 N VAL A 12 -9.610 -2.383 13.655 1.00 0.00 N ATOM 168 CA VAL A 12 -9.751 -1.724 12.319 1.00 0.00 C ATOM 169 C VAL A 12 -9.651 -2.730 11.166 1.00 0.00 C ATOM 170 O VAL A 12 -9.362 -3.892 11.367 1.00 0.00 O ATOM 171 CB VAL A 12 -8.642 -0.636 12.192 1.00 0.00 C ATOM 172 CG1 VAL A 12 -7.257 -1.268 11.902 1.00 0.00 C ATOM 173 CG2 VAL A 12 -8.985 0.399 11.094 1.00 0.00 C ATOM 0 H VAL A 12 -8.827 -2.042 14.213 1.00 0.00 H new ATOM 0 HA VAL A 12 -10.740 -1.271 12.251 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.596 -0.122 13.152 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.508 -0.481 11.820 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.987 -1.942 12.715 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -7.301 -1.827 10.967 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.190 1.142 11.033 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -9.082 -0.108 10.134 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -9.925 0.893 11.340 1.00 0.00 H new ATOM 183 N HIS A 13 -9.893 -2.223 9.988 1.00 0.00 N ATOM 184 CA HIS A 13 -9.844 -3.047 8.755 1.00 0.00 C ATOM 185 C HIS A 13 -9.223 -2.239 7.612 1.00 0.00 C ATOM 186 O HIS A 13 -9.799 -2.065 6.555 1.00 0.00 O ATOM 187 CB HIS A 13 -11.286 -3.477 8.444 1.00 0.00 C ATOM 188 CG HIS A 13 -11.311 -4.623 7.419 1.00 0.00 C ATOM 189 ND1 HIS A 13 -12.358 -5.326 7.133 1.00 0.00 N ATOM 190 CD2 HIS A 13 -10.317 -5.156 6.610 1.00 0.00 C ATOM 191 CE1 HIS A 13 -12.062 -6.211 6.236 1.00 0.00 C ATOM 192 NE2 HIS A 13 -10.802 -6.141 5.882 1.00 0.00 N ATOM 0 H HIS A 13 -10.129 -1.243 9.829 1.00 0.00 H new ATOM 0 HA HIS A 13 -9.221 -3.932 8.885 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -11.780 -3.795 9.362 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -11.847 -2.626 8.057 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.293 -4.813 6.581 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.767 -6.920 5.829 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.310 -6.717 5.199 1.00 0.00 H new ATOM 200 N HIS A 14 -8.036 -1.767 7.890 1.00 0.00 N ATOM 201 CA HIS A 14 -7.259 -0.955 6.905 1.00 0.00 C ATOM 202 C HIS A 14 -7.024 -1.759 5.613 1.00 0.00 C ATOM 203 O HIS A 14 -6.645 -2.914 5.678 1.00 0.00 O ATOM 204 CB HIS A 14 -5.928 -0.584 7.545 1.00 0.00 C ATOM 205 CG HIS A 14 -6.089 0.595 8.513 1.00 0.00 C ATOM 206 ND1 HIS A 14 -6.819 1.640 8.307 1.00 0.00 N ATOM 207 CD2 HIS A 14 -5.527 0.809 9.760 1.00 0.00 C ATOM 208 CE1 HIS A 14 -6.731 2.440 9.321 1.00 0.00 C ATOM 209 NE2 HIS A 14 -5.938 1.963 10.248 1.00 0.00 N ATOM 0 H HIS A 14 -7.561 -1.914 8.781 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.814 -0.055 6.642 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -5.526 -1.445 8.079 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -5.208 -0.325 6.769 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -4.851 0.131 10.260 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.248 3.385 9.394 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.694 2.387 11.143 1.00 0.00 H new ATOM 217 N GLN A 15 -7.253 -1.135 4.483 1.00 0.00 N ATOM 218 CA GLN A 15 -7.056 -1.812 3.175 1.00 0.00 C ATOM 219 C GLN A 15 -5.609 -1.495 2.774 1.00 0.00 C ATOM 220 O GLN A 15 -4.707 -1.860 3.496 1.00 0.00 O ATOM 221 CB GLN A 15 -8.101 -1.240 2.183 1.00 0.00 C ATOM 222 CG GLN A 15 -8.253 -2.211 0.988 1.00 0.00 C ATOM 223 CD GLN A 15 -8.680 -1.438 -0.269 1.00 0.00 C ATOM 224 OE1 GLN A 15 -9.607 -0.652 -0.250 1.00 0.00 O ATOM 225 NE2 GLN A 15 -8.031 -1.633 -1.385 1.00 0.00 N ATOM 0 H GLN A 15 -7.573 -0.169 4.417 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.199 -2.892 3.197 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -9.060 -1.107 2.683 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.786 -0.258 1.831 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.310 -2.725 0.805 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.993 -2.976 1.223 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.251 -2.290 -1.413 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.304 -1.128 -2.228 1.00 0.00 H new ATOM 234 N LYS A 16 -5.397 -0.828 1.667 1.00 0.00 N ATOM 235 CA LYS A 16 -4.010 -0.485 1.220 1.00 0.00 C ATOM 236 C LYS A 16 -3.239 0.257 2.330 1.00 0.00 C ATOM 237 O LYS A 16 -2.024 0.227 2.395 1.00 0.00 O ATOM 238 CB LYS A 16 -4.101 0.404 -0.039 1.00 0.00 C ATOM 239 CG LYS A 16 -4.870 -0.314 -1.173 1.00 0.00 C ATOM 240 CD LYS A 16 -4.010 -1.452 -1.758 1.00 0.00 C ATOM 241 CE LYS A 16 -4.753 -2.110 -2.937 1.00 0.00 C ATOM 242 NZ LYS A 16 -5.671 -3.176 -2.445 1.00 0.00 N ATOM 0 H LYS A 16 -6.136 -0.502 1.045 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.471 -1.405 0.994 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.602 1.340 0.208 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.098 0.660 -0.381 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.807 -0.717 -0.789 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.126 0.399 -1.957 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.050 -1.060 -2.094 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.799 -2.194 -0.988 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.321 -1.356 -3.483 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.033 -2.536 -3.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.286 -4.109 -2.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.762 -3.106 -1.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.607 -3.058 -2.883 1.00 0.00 H new ATOM 256 N LEU A 17 -3.998 0.906 3.178 1.00 0.00 N ATOM 257 CA LEU A 17 -3.426 1.681 4.321 1.00 0.00 C ATOM 258 C LEU A 17 -2.459 0.832 5.172 1.00 0.00 C ATOM 259 O LEU A 17 -1.577 1.379 5.804 1.00 0.00 O ATOM 260 CB LEU A 17 -4.617 2.198 5.166 1.00 0.00 C ATOM 261 CG LEU A 17 -4.202 3.418 6.045 1.00 0.00 C ATOM 262 CD1 LEU A 17 -5.447 4.301 6.293 1.00 0.00 C ATOM 263 CD2 LEU A 17 -3.631 2.935 7.407 1.00 0.00 C ATOM 0 H LEU A 17 -5.016 0.931 3.123 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.832 2.514 3.945 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.436 2.484 4.506 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.987 1.396 5.805 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.432 3.989 5.527 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.169 5.158 6.907 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.841 4.651 5.339 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.210 3.718 6.808 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.346 3.798 8.009 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.390 2.359 7.936 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.756 2.309 7.233 1.00 0.00 H new ATOM 275 N VAL A 18 -2.626 -0.472 5.178 1.00 0.00 N ATOM 276 CA VAL A 18 -1.717 -1.330 5.979 1.00 0.00 C ATOM 277 C VAL A 18 -0.309 -1.232 5.378 1.00 0.00 C ATOM 278 O VAL A 18 0.639 -0.908 6.059 1.00 0.00 O ATOM 279 CB VAL A 18 -2.249 -2.796 5.944 1.00 0.00 C ATOM 280 CG1 VAL A 18 -3.653 -2.805 6.544 1.00 0.00 C ATOM 281 CG2 VAL A 18 -2.325 -3.370 4.509 1.00 0.00 C ATOM 0 H VAL A 18 -3.352 -0.969 4.662 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.678 -1.005 7.019 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.555 -3.418 6.510 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.048 -3.821 6.531 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.612 -2.445 7.572 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.303 -2.156 5.958 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.702 -4.392 4.545 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.996 -2.757 3.907 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.331 -3.365 4.062 1.00 0.00 H new ATOM 291 N PHE A 19 -0.217 -1.497 4.101 1.00 0.00 N ATOM 292 CA PHE A 19 1.084 -1.445 3.378 1.00 0.00 C ATOM 293 C PHE A 19 1.705 -0.047 3.479 1.00 0.00 C ATOM 294 O PHE A 19 2.896 0.104 3.677 1.00 0.00 O ATOM 295 CB PHE A 19 0.832 -1.817 1.902 1.00 0.00 C ATOM 296 CG PHE A 19 0.051 -3.142 1.830 1.00 0.00 C ATOM 297 CD1 PHE A 19 0.544 -4.291 2.427 1.00 0.00 C ATOM 298 CD2 PHE A 19 -1.162 -3.201 1.167 1.00 0.00 C ATOM 299 CE1 PHE A 19 -0.163 -5.473 2.358 1.00 0.00 C ATOM 300 CE2 PHE A 19 -1.869 -4.383 1.097 1.00 0.00 C ATOM 301 CZ PHE A 19 -1.370 -5.521 1.694 1.00 0.00 C ATOM 0 H PHE A 19 -1.012 -1.754 3.516 1.00 0.00 H new ATOM 0 HA PHE A 19 1.784 -2.150 3.827 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.270 -1.025 1.407 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.780 -1.913 1.373 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.488 -4.261 2.950 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.559 -2.312 0.699 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.230 -6.364 2.826 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.814 -4.417 0.574 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.923 -6.447 1.642 1.00 0.00 H new ATOM 311 N PHE A 20 0.849 0.931 3.337 1.00 0.00 N ATOM 312 CA PHE A 20 1.259 2.368 3.407 1.00 0.00 C ATOM 313 C PHE A 20 2.182 2.689 4.600 1.00 0.00 C ATOM 314 O PHE A 20 2.855 3.702 4.579 1.00 0.00 O ATOM 315 CB PHE A 20 -0.025 3.229 3.485 1.00 0.00 C ATOM 316 CG PHE A 20 -0.687 3.439 2.104 1.00 0.00 C ATOM 317 CD1 PHE A 20 -0.588 2.510 1.078 1.00 0.00 C ATOM 318 CD2 PHE A 20 -1.410 4.598 1.879 1.00 0.00 C ATOM 319 CE1 PHE A 20 -1.199 2.738 -0.137 1.00 0.00 C ATOM 320 CE2 PHE A 20 -2.021 4.825 0.664 1.00 0.00 C ATOM 321 CZ PHE A 20 -1.916 3.894 -0.346 1.00 0.00 C ATOM 0 H PHE A 20 -0.147 0.790 3.170 1.00 0.00 H new ATOM 0 HA PHE A 20 1.840 2.594 2.513 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.738 2.751 4.156 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.219 4.199 3.918 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.027 1.600 1.232 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.497 5.334 2.665 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.115 2.007 -0.927 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.582 5.734 0.504 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.394 4.071 -1.298 1.00 0.00 H new ATOM 331 N ALA A 21 2.190 1.832 5.596 1.00 0.00 N ATOM 332 CA ALA A 21 3.047 2.038 6.797 1.00 0.00 C ATOM 333 C ALA A 21 3.902 0.800 7.082 1.00 0.00 C ATOM 334 O ALA A 21 5.061 0.908 7.434 1.00 0.00 O ATOM 335 CB ALA A 21 2.144 2.348 7.997 1.00 0.00 C ATOM 0 H ALA A 21 1.625 0.983 5.622 1.00 0.00 H new ATOM 0 HA ALA A 21 3.725 2.872 6.615 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.758 2.501 8.884 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.567 3.250 7.795 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.464 1.513 8.166 1.00 0.00 H new ATOM 341 N GLU A 22 3.310 -0.350 6.925 1.00 0.00 N ATOM 342 CA GLU A 22 4.034 -1.620 7.166 1.00 0.00 C ATOM 343 C GLU A 22 4.993 -1.915 6.018 1.00 0.00 C ATOM 344 O GLU A 22 6.150 -2.197 6.246 1.00 0.00 O ATOM 345 CB GLU A 22 3.014 -2.733 7.301 1.00 0.00 C ATOM 346 CG GLU A 22 2.065 -2.427 8.467 1.00 0.00 C ATOM 347 CD GLU A 22 0.672 -3.058 8.258 1.00 0.00 C ATOM 348 OE1 GLU A 22 0.619 -4.189 7.803 1.00 0.00 O ATOM 349 OE2 GLU A 22 -0.277 -2.359 8.573 1.00 0.00 O ATOM 0 H GLU A 22 2.338 -0.461 6.635 1.00 0.00 H new ATOM 0 HA GLU A 22 4.623 -1.542 8.080 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.447 -2.834 6.375 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.519 -3.684 7.471 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.498 -2.802 9.395 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.962 -1.347 8.577 1.00 0.00 H new ATOM 356 N ASP A 23 4.496 -1.835 4.811 1.00 0.00 N ATOM 357 CA ASP A 23 5.364 -2.107 3.631 1.00 0.00 C ATOM 358 C ASP A 23 6.444 -1.049 3.464 1.00 0.00 C ATOM 359 O ASP A 23 7.561 -1.393 3.125 1.00 0.00 O ATOM 360 CB ASP A 23 4.506 -2.163 2.368 1.00 0.00 C ATOM 361 CG ASP A 23 4.762 -3.476 1.614 1.00 0.00 C ATOM 362 OD1 ASP A 23 5.833 -3.568 1.036 1.00 0.00 O ATOM 363 OD2 ASP A 23 3.874 -4.310 1.662 1.00 0.00 O ATOM 0 H ASP A 23 3.529 -1.594 4.593 1.00 0.00 H new ATOM 0 HA ASP A 23 5.858 -3.065 3.795 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.451 -2.086 2.632 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.737 -1.314 1.724 1.00 0.00 H new ATOM 368 N VAL A 24 6.102 0.199 3.695 1.00 0.00 N ATOM 369 CA VAL A 24 7.137 1.263 3.547 1.00 0.00 C ATOM 370 C VAL A 24 8.226 0.933 4.567 1.00 0.00 C ATOM 371 O VAL A 24 9.401 1.105 4.318 1.00 0.00 O ATOM 372 CB VAL A 24 6.512 2.644 3.834 1.00 0.00 C ATOM 373 CG1 VAL A 24 5.379 2.878 2.827 1.00 0.00 C ATOM 374 CG2 VAL A 24 5.939 2.755 5.240 1.00 0.00 C ATOM 0 H VAL A 24 5.174 0.517 3.973 1.00 0.00 H new ATOM 0 HA VAL A 24 7.546 1.299 2.537 1.00 0.00 H new ATOM 0 HB VAL A 24 7.302 3.389 3.744 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.923 3.850 3.012 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.781 2.853 1.814 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.627 2.097 2.938 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.514 3.748 5.382 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.161 2.004 5.376 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.732 2.592 5.970 1.00 0.00 H new ATOM 384 N GLY A 25 7.757 0.460 5.693 1.00 0.00 N ATOM 385 CA GLY A 25 8.661 0.067 6.805 1.00 0.00 C ATOM 386 C GLY A 25 9.545 -1.092 6.309 1.00 0.00 C ATOM 387 O GLY A 25 10.743 -1.093 6.515 1.00 0.00 O ATOM 0 H GLY A 25 6.764 0.329 5.888 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.277 0.912 7.113 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.083 -0.240 7.676 1.00 0.00 H new ATOM 391 N SER A 26 8.907 -2.041 5.665 1.00 0.00 N ATOM 392 CA SER A 26 9.599 -3.237 5.109 1.00 0.00 C ATOM 393 C SER A 26 10.227 -2.928 3.736 1.00 0.00 C ATOM 394 O SER A 26 10.323 -3.789 2.882 1.00 0.00 O ATOM 395 CB SER A 26 8.567 -4.382 4.985 1.00 0.00 C ATOM 396 OG SER A 26 7.970 -4.500 6.270 1.00 0.00 O ATOM 0 H SER A 26 7.901 -2.030 5.499 1.00 0.00 H new ATOM 0 HA SER A 26 10.409 -3.531 5.777 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.819 -4.155 4.225 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.049 -5.314 4.690 1.00 0.00 H new ATOM 0 HG SER A 26 7.280 -3.812 6.374 1.00 0.00 H new ATOM 402 N ASN A 27 10.640 -1.697 3.563 1.00 0.00 N ATOM 403 CA ASN A 27 11.270 -1.256 2.282 1.00 0.00 C ATOM 404 C ASN A 27 12.532 -2.060 1.930 1.00 0.00 C ATOM 405 O ASN A 27 13.059 -2.787 2.753 1.00 0.00 O ATOM 406 CB ASN A 27 11.629 0.237 2.386 1.00 0.00 C ATOM 407 CG ASN A 27 12.217 0.582 3.747 1.00 0.00 C ATOM 408 OD1 ASN A 27 12.749 -0.239 4.470 1.00 0.00 O ATOM 409 ND2 ASN A 27 12.135 1.817 4.132 1.00 0.00 N ATOM 0 H ASN A 27 10.565 -0.966 4.270 1.00 0.00 H new ATOM 0 HA ASN A 27 10.546 -1.430 1.486 1.00 0.00 H new ATOM 0 HB2 ASN A 27 12.344 0.494 1.605 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.737 0.839 2.212 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.515 2.096 5.037 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.690 2.510 3.530 1.00 0.00 H new ATOM 416 N LYS A 28 12.967 -1.893 0.703 1.00 0.00 N ATOM 417 CA LYS A 28 14.182 -2.591 0.177 1.00 0.00 C ATOM 418 C LYS A 28 13.982 -4.095 0.307 1.00 0.00 C ATOM 419 O LYS A 28 14.658 -4.786 1.042 1.00 0.00 O ATOM 420 CB LYS A 28 15.419 -2.115 0.978 1.00 0.00 C ATOM 421 CG LYS A 28 15.616 -0.614 0.690 1.00 0.00 C ATOM 422 CD LYS A 28 16.528 0.028 1.765 1.00 0.00 C ATOM 423 CE LYS A 28 15.701 0.399 3.015 1.00 0.00 C ATOM 424 NZ LYS A 28 15.613 -0.766 3.942 1.00 0.00 N ATOM 0 H LYS A 28 12.514 -1.281 0.024 1.00 0.00 H new ATOM 0 HA LYS A 28 14.341 -2.355 -0.875 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.272 -2.283 2.045 1.00 0.00 H new ATOM 0 HB3 LYS A 28 16.304 -2.680 0.686 1.00 0.00 H new ATOM 0 HG2 LYS A 28 16.059 -0.482 -0.297 1.00 0.00 H new ATOM 0 HG3 LYS A 28 14.650 -0.110 0.676 1.00 0.00 H new ATOM 0 HD2 LYS A 28 17.323 -0.666 2.039 1.00 0.00 H new ATOM 0 HD3 LYS A 28 17.008 0.919 1.360 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.161 1.245 3.526 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.700 0.712 2.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 14.620 -1.060 4.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 16.173 -1.555 3.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 15.984 -0.496 4.875 1.00 0.00 H new ATOM 438 N GLY A 29 13.007 -4.529 -0.445 1.00 0.00 N ATOM 439 CA GLY A 29 12.609 -5.972 -0.498 1.00 0.00 C ATOM 440 C GLY A 29 12.543 -6.645 0.883 1.00 0.00 C ATOM 441 O GLY A 29 12.839 -7.818 1.005 1.00 0.00 O ATOM 0 H GLY A 29 12.449 -3.923 -1.047 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.634 -6.054 -0.979 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.320 -6.513 -1.123 1.00 0.00 H new ATOM 445 N ALA A 30 12.159 -5.875 1.874 1.00 0.00 N ATOM 446 CA ALA A 30 12.043 -6.379 3.282 1.00 0.00 C ATOM 447 C ALA A 30 13.320 -7.066 3.808 1.00 0.00 C ATOM 448 O ALA A 30 13.261 -7.832 4.751 1.00 0.00 O ATOM 449 CB ALA A 30 10.850 -7.358 3.346 1.00 0.00 C ATOM 0 H ALA A 30 11.914 -4.891 1.762 1.00 0.00 H new ATOM 0 HA ALA A 30 11.889 -5.515 3.929 1.00 0.00 H new ATOM 0 HB1 ALA A 30 10.746 -7.738 4.362 1.00 0.00 H new ATOM 0 HB2 ALA A 30 9.937 -6.838 3.058 1.00 0.00 H new ATOM 0 HB3 ALA A 30 11.025 -8.190 2.663 1.00 0.00 H new ATOM 455 N ILE A 31 14.443 -6.770 3.196 1.00 0.00 N ATOM 456 CA ILE A 31 15.748 -7.374 3.614 1.00 0.00 C ATOM 457 C ILE A 31 15.975 -7.214 5.128 1.00 0.00 C ATOM 458 O ILE A 31 16.589 -8.056 5.755 1.00 0.00 O ATOM 459 CB ILE A 31 16.864 -6.682 2.801 1.00 0.00 C ATOM 460 CG1 ILE A 31 16.751 -7.071 1.289 1.00 0.00 C ATOM 461 CG2 ILE A 31 18.279 -7.021 3.350 1.00 0.00 C ATOM 462 CD1 ILE A 31 17.258 -8.507 1.011 1.00 0.00 C ATOM 0 H ILE A 31 14.510 -6.123 2.410 1.00 0.00 H new ATOM 0 HA ILE A 31 15.750 -8.446 3.414 1.00 0.00 H new ATOM 0 HB ILE A 31 16.729 -5.605 2.903 1.00 0.00 H new ATOM 0 HG12 ILE A 31 15.712 -6.988 0.972 1.00 0.00 H new ATOM 0 HG13 ILE A 31 17.325 -6.363 0.690 1.00 0.00 H new ATOM 0 HG21 ILE A 31 19.034 -6.514 2.749 1.00 0.00 H new ATOM 0 HG22 ILE A 31 18.357 -6.689 4.385 1.00 0.00 H new ATOM 0 HG23 ILE A 31 18.440 -8.098 3.301 1.00 0.00 H new ATOM 0 HD11 ILE A 31 17.159 -8.729 -0.052 1.00 0.00 H new ATOM 0 HD12 ILE A 31 18.306 -8.586 1.302 1.00 0.00 H new ATOM 0 HD13 ILE A 31 16.667 -9.219 1.587 1.00 0.00 H new ATOM 474 N ILE A 32 15.455 -6.130 5.650 1.00 0.00 N ATOM 475 CA ILE A 32 15.566 -5.797 7.106 1.00 0.00 C ATOM 476 C ILE A 32 15.221 -6.983 8.039 1.00 0.00 C ATOM 477 O ILE A 32 15.707 -7.046 9.151 1.00 0.00 O ATOM 478 CB ILE A 32 14.623 -4.582 7.379 1.00 0.00 C ATOM 479 CG1 ILE A 32 14.804 -4.077 8.840 1.00 0.00 C ATOM 480 CG2 ILE A 32 13.141 -4.974 7.131 1.00 0.00 C ATOM 481 CD1 ILE A 32 14.236 -2.654 8.984 1.00 0.00 C ATOM 0 H ILE A 32 14.940 -5.438 5.107 1.00 0.00 H new ATOM 0 HA ILE A 32 16.605 -5.554 7.330 1.00 0.00 H new ATOM 0 HB ILE A 32 14.890 -3.779 6.692 1.00 0.00 H new ATOM 0 HG12 ILE A 32 14.297 -4.751 9.531 1.00 0.00 H new ATOM 0 HG13 ILE A 32 15.861 -4.083 9.107 1.00 0.00 H new ATOM 0 HG21 ILE A 32 12.500 -4.115 7.326 1.00 0.00 H new ATOM 0 HG22 ILE A 32 13.017 -5.291 6.096 1.00 0.00 H new ATOM 0 HG23 ILE A 32 12.865 -5.792 7.797 1.00 0.00 H new ATOM 0 HD11 ILE A 32 14.368 -2.312 10.010 1.00 0.00 H new ATOM 0 HD12 ILE A 32 14.762 -1.982 8.306 1.00 0.00 H new ATOM 0 HD13 ILE A 32 13.174 -2.659 8.737 1.00 0.00 H new ATOM 493 N GLY A 33 14.396 -7.879 7.556 1.00 0.00 N ATOM 494 CA GLY A 33 13.984 -9.073 8.354 1.00 0.00 C ATOM 495 C GLY A 33 13.582 -10.189 7.391 1.00 0.00 C ATOM 496 O GLY A 33 12.492 -10.722 7.474 1.00 0.00 O ATOM 0 H GLY A 33 13.984 -7.831 6.624 1.00 0.00 H new ATOM 0 HA2 GLY A 33 14.804 -9.402 8.993 1.00 0.00 H new ATOM 0 HA3 GLY A 33 13.150 -8.821 9.009 1.00 0.00 H new ATOM 500 N LEU A 34 14.491 -10.502 6.499 1.00 0.00 N ATOM 501 CA LEU A 34 14.259 -11.570 5.484 1.00 0.00 C ATOM 502 C LEU A 34 14.509 -12.986 6.041 1.00 0.00 C ATOM 503 O LEU A 34 15.075 -13.834 5.377 1.00 0.00 O ATOM 504 CB LEU A 34 15.190 -11.282 4.276 1.00 0.00 C ATOM 505 CG LEU A 34 14.484 -11.698 2.953 1.00 0.00 C ATOM 506 CD1 LEU A 34 13.696 -10.495 2.389 1.00 0.00 C ATOM 507 CD2 LEU A 34 15.538 -12.147 1.922 1.00 0.00 C ATOM 0 H LEU A 34 15.403 -10.050 6.433 1.00 0.00 H new ATOM 0 HA LEU A 34 13.211 -11.551 5.183 1.00 0.00 H new ATOM 0 HB2 LEU A 34 15.444 -10.222 4.246 1.00 0.00 H new ATOM 0 HB3 LEU A 34 16.125 -11.831 4.387 1.00 0.00 H new ATOM 0 HG LEU A 34 13.799 -12.522 3.154 1.00 0.00 H new ATOM 0 HD11 LEU A 34 13.201 -10.786 1.462 1.00 0.00 H new ATOM 0 HD12 LEU A 34 12.948 -10.177 3.115 1.00 0.00 H new ATOM 0 HD13 LEU A 34 14.382 -9.671 2.191 1.00 0.00 H new ATOM 0 HD21 LEU A 34 15.041 -12.438 0.997 1.00 0.00 H new ATOM 0 HD22 LEU A 34 16.225 -11.325 1.722 1.00 0.00 H new ATOM 0 HD23 LEU A 34 16.095 -12.997 2.317 1.00 0.00 H new HETATM 519 N SME A 35 14.068 -13.198 7.255 1.00 0.00 N HETATM 520 CA SME A 35 14.236 -14.523 7.925 1.00 0.00 C HETATM 521 CB SME A 35 13.643 -14.439 9.358 1.00 0.00 C HETATM 522 CG SME A 35 12.198 -13.872 9.347 1.00 0.00 C HETATM 523 S SME A 35 11.052 -15.139 9.920 1.00 0.00 S HETATM 524 OE SME A 35 11.253 -16.357 9.104 1.00 0.00 O HETATM 525 CE SME A 35 9.529 -14.351 9.373 1.00 0.00 C HETATM 526 C SME A 35 13.537 -15.631 7.121 1.00 0.00 C HETATM 527 O SME A 35 12.420 -15.456 6.672 1.00 0.00 O HETATM 0 HG3 SME A 35 12.136 -12.993 9.989 1.00 0.00 H new HETATM 0 HG2 SME A 35 11.929 -13.552 8.340 1.00 0.00 H new HETATM 0 HE3 SME A 35 8.679 -14.981 9.634 1.00 0.00 H new HETATM 0 HE2 SME A 35 9.425 -13.382 9.861 1.00 0.00 H new HETATM 0 HE1 SME A 35 9.559 -14.212 8.292 1.00 0.00 H new HETATM 0 HB3 SME A 35 13.642 -15.431 9.810 1.00 0.00 H new HETATM 0 HB2 SME A 35 14.278 -13.806 9.978 1.00 0.00 H new HETATM 0 HA SME A 35 15.297 -14.769 7.980 1.00 0.00 H new HETATM 0 H SME A 35 13.620 -12.428 7.752 1.00 0.00 H new ATOM 537 N VAL A 36 14.222 -16.736 6.965 1.00 0.00 N ATOM 538 CA VAL A 36 13.656 -17.889 6.203 1.00 0.00 C ATOM 539 C VAL A 36 12.465 -18.531 6.932 1.00 0.00 C ATOM 540 O VAL A 36 11.412 -18.712 6.350 1.00 0.00 O ATOM 541 CB VAL A 36 14.813 -18.920 5.973 1.00 0.00 C ATOM 542 CG1 VAL A 36 15.241 -19.651 7.268 1.00 0.00 C ATOM 543 CG2 VAL A 36 14.410 -19.948 4.883 1.00 0.00 C ATOM 0 H VAL A 36 15.159 -16.889 7.337 1.00 0.00 H new ATOM 0 HA VAL A 36 13.265 -17.542 5.247 1.00 0.00 H new ATOM 0 HB VAL A 36 15.678 -18.348 5.636 1.00 0.00 H new ATOM 0 HG11 VAL A 36 16.045 -20.351 7.042 1.00 0.00 H new ATOM 0 HG12 VAL A 36 15.590 -18.922 7.999 1.00 0.00 H new ATOM 0 HG13 VAL A 36 14.390 -20.196 7.676 1.00 0.00 H new ATOM 0 HG21 VAL A 36 15.224 -20.658 4.734 1.00 0.00 H new ATOM 0 HG22 VAL A 36 13.515 -20.483 5.201 1.00 0.00 H new ATOM 0 HG23 VAL A 36 14.208 -19.426 3.948 1.00 0.00 H new ATOM 553 N GLY A 37 12.682 -18.844 8.183 1.00 0.00 N ATOM 554 CA GLY A 37 11.630 -19.479 9.034 1.00 0.00 C ATOM 555 C GLY A 37 12.117 -20.842 9.529 1.00 0.00 C ATOM 556 O GLY A 37 11.489 -21.852 9.280 1.00 0.00 O ATOM 0 H GLY A 37 13.567 -18.682 8.663 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.398 -18.835 9.883 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.709 -19.597 8.463 1.00 0.00 H new ATOM 560 N GLY A 38 13.232 -20.822 10.218 1.00 0.00 N ATOM 561 CA GLY A 38 13.824 -22.075 10.763 1.00 0.00 C ATOM 562 C GLY A 38 14.359 -22.945 9.627 1.00 0.00 C ATOM 563 O GLY A 38 13.858 -24.025 9.391 1.00 0.00 O ATOM 0 H GLY A 38 13.762 -19.976 10.427 1.00 0.00 H new ATOM 0 HA2 GLY A 38 14.630 -21.833 11.456 1.00 0.00 H new ATOM 0 HA3 GLY A 38 13.072 -22.625 11.328 1.00 0.00 H new ATOM 567 N VAL A 39 15.364 -22.416 8.971 1.00 0.00 N ATOM 568 CA VAL A 39 16.055 -23.082 7.815 1.00 0.00 C ATOM 569 C VAL A 39 15.068 -23.725 6.826 1.00 0.00 C ATOM 570 O VAL A 39 15.346 -24.710 6.168 1.00 0.00 O ATOM 571 CB VAL A 39 17.072 -24.116 8.430 1.00 0.00 C ATOM 572 CG1 VAL A 39 16.404 -25.394 9.007 1.00 0.00 C ATOM 573 CG2 VAL A 39 18.137 -24.507 7.379 1.00 0.00 C ATOM 0 H VAL A 39 15.754 -21.502 9.202 1.00 0.00 H new ATOM 0 HA VAL A 39 16.587 -22.346 7.212 1.00 0.00 H new ATOM 0 HB VAL A 39 17.540 -23.609 9.274 1.00 0.00 H new ATOM 0 HG11 VAL A 39 17.171 -26.055 9.411 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.710 -25.115 9.800 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.861 -25.910 8.215 1.00 0.00 H new ATOM 0 HG21 VAL A 39 18.834 -25.222 7.816 1.00 0.00 H new ATOM 0 HG22 VAL A 39 17.648 -24.958 6.516 1.00 0.00 H new ATOM 0 HG23 VAL A 39 18.681 -23.617 7.063 1.00 0.00 H new ATOM 583 N VAL A 40 13.924 -23.096 6.771 1.00 0.00 N ATOM 584 CA VAL A 40 12.800 -23.521 5.891 1.00 0.00 C ATOM 585 C VAL A 40 12.011 -22.256 5.505 1.00 0.00 C ATOM 586 O VAL A 40 11.709 -21.505 6.419 1.00 0.00 O ATOM 587 CB VAL A 40 11.882 -24.526 6.662 1.00 0.00 C ATOM 588 CG1 VAL A 40 10.589 -24.800 5.853 1.00 0.00 C ATOM 589 CG2 VAL A 40 12.617 -25.868 6.876 1.00 0.00 C ATOM 590 OXT VAL A 40 11.754 -22.111 4.321 1.00 0.00 O ATOM 0 H VAL A 40 13.717 -22.267 7.328 1.00 0.00 H new ATOM 0 HA VAL A 40 13.170 -24.020 4.996 1.00 0.00 H new ATOM 0 HB VAL A 40 11.631 -24.083 7.626 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.959 -25.501 6.401 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.048 -23.866 5.704 1.00 0.00 H new ATOM 0 HG13 VAL A 40 10.849 -25.227 4.884 1.00 0.00 H new ATOM 0 HG21 VAL A 40 11.966 -26.558 7.414 1.00 0.00 H new ATOM 0 HG22 VAL A 40 12.880 -26.297 5.909 1.00 0.00 H new ATOM 0 HG23 VAL A 40 13.524 -25.698 7.456 1.00 0.00 H new TER 600 VAL A 40