USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 290 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -0.245 X(o=-0.25,f=-0.026) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0666 X(o=-0.067,f=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.0312 X(o=-0.031,f=-0.24) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.0634 F(o=-1.6,f=-0.063) USER MOD Single : A 16 LYS NZ :NH3+ -104:sc= 0.26 (180deg=-1.68) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 163:sc= -0.0225 (180deg=-0.295) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.523 -0.850 -0.342 1.00 51.11 N ATOM 2 CA ASP A 1 -1.765 -0.978 -1.581 1.00 23.30 C ATOM 3 C ASP A 1 -2.173 0.098 -2.582 1.00 73.53 C ATOM 4 O ASP A 1 -3.359 0.302 -2.839 1.00 73.23 O ATOM 5 CB ASP A 1 -1.974 -2.366 -2.190 1.00 45.53 C ATOM 6 CG ASP A 1 -0.980 -2.668 -3.295 1.00 73.11 C ATOM 7 OD1 ASP A 1 0.060 -1.980 -3.363 1.00 52.12 O ATOM 8 OD2 ASP A 1 -1.243 -3.594 -4.091 1.00 3.30 O ATOM 0 H1 ASP A 1 -2.228 -1.593 0.324 1.00 51.11 H new ATOM 0 H2 ASP A 1 -2.344 0.084 0.080 1.00 51.11 H new ATOM 0 H3 ASP A 1 -3.538 -0.950 -0.544 1.00 51.11 H new ATOM 0 HA ASP A 1 -0.708 -0.848 -1.347 1.00 23.30 H new ATOM 0 HB2 ASP A 1 -1.884 -3.120 -1.408 1.00 45.53 H new ATOM 0 HB3 ASP A 1 -2.987 -2.437 -2.587 1.00 45.53 H new ATOM 13 N ALA A 2 -1.183 0.783 -3.144 1.00 2.24 N ATOM 14 CA ALA A 2 -1.439 1.837 -4.117 1.00 52.31 C ATOM 15 C ALA A 2 -1.138 1.361 -5.534 1.00 73.11 C ATOM 16 O ALA A 2 -0.298 0.485 -5.738 1.00 53.35 O ATOM 17 CB ALA A 2 -0.614 3.072 -3.787 1.00 53.52 C ATOM 0 H ALA A 2 -0.196 0.627 -2.942 1.00 2.24 H new ATOM 0 HA ALA A 2 -2.497 2.096 -4.065 1.00 52.31 H new ATOM 0 HB1 ALA A 2 -0.815 3.851 -4.522 1.00 53.52 H new ATOM 0 HB2 ALA A 2 -0.880 3.433 -2.794 1.00 53.52 H new ATOM 0 HB3 ALA A 2 0.446 2.818 -3.809 1.00 53.52 H new ATOM 23 N GLU A 3 -1.830 1.943 -6.509 1.00 33.23 N ATOM 24 CA GLU A 3 -1.637 1.575 -7.906 1.00 50.25 C ATOM 25 C GLU A 3 -0.436 2.306 -8.500 1.00 61.20 C ATOM 26 O GLU A 3 -0.338 3.531 -8.420 1.00 33.53 O ATOM 27 CB GLU A 3 -2.894 1.893 -8.719 1.00 41.31 C ATOM 28 CG GLU A 3 -3.213 3.377 -8.790 1.00 54.12 C ATOM 29 CD GLU A 3 -4.628 3.647 -9.265 1.00 41.12 C ATOM 30 OE1 GLU A 3 -4.938 3.308 -10.427 1.00 2.33 O ATOM 31 OE2 GLU A 3 -5.424 4.197 -8.477 1.00 14.15 O ATOM 0 H GLU A 3 -2.529 2.671 -6.357 1.00 33.23 H new ATOM 0 HA GLU A 3 -1.446 0.503 -7.949 1.00 50.25 H new ATOM 0 HB2 GLU A 3 -2.769 1.508 -9.731 1.00 41.31 H new ATOM 0 HB3 GLU A 3 -3.743 1.368 -8.281 1.00 41.31 H new ATOM 0 HG2 GLU A 3 -3.073 3.823 -7.805 1.00 54.12 H new ATOM 0 HG3 GLU A 3 -2.508 3.865 -9.464 1.00 54.12 H new ATOM 38 N PHE A 4 0.477 1.545 -9.095 1.00 53.25 N ATOM 39 CA PHE A 4 1.673 2.119 -9.702 1.00 34.25 C ATOM 40 C PHE A 4 1.364 2.681 -11.086 1.00 44.31 C ATOM 41 O PHE A 4 1.995 3.640 -11.533 1.00 20.41 O ATOM 42 CB PHE A 4 2.776 1.063 -9.801 1.00 51.44 C ATOM 43 CG PHE A 4 2.352 -0.180 -10.529 1.00 35.43 C ATOM 44 CD1 PHE A 4 2.378 -0.232 -11.913 1.00 72.21 C ATOM 45 CD2 PHE A 4 1.927 -1.298 -9.828 1.00 40.21 C ATOM 46 CE1 PHE A 4 1.987 -1.375 -12.585 1.00 20.23 C ATOM 47 CE2 PHE A 4 1.535 -2.444 -10.494 1.00 45.23 C ATOM 48 CZ PHE A 4 1.567 -2.483 -11.874 1.00 54.25 C ATOM 0 H PHE A 4 0.412 0.530 -9.170 1.00 53.25 H new ATOM 0 HA PHE A 4 2.017 2.935 -9.067 1.00 34.25 H new ATOM 0 HB2 PHE A 4 3.638 1.496 -10.309 1.00 51.44 H new ATOM 0 HB3 PHE A 4 3.101 0.793 -8.796 1.00 51.44 H new ATOM 0 HD1 PHE A 4 2.708 0.630 -12.473 1.00 72.21 H new ATOM 0 HD2 PHE A 4 1.902 -1.273 -8.749 1.00 40.21 H new ATOM 0 HE1 PHE A 4 2.010 -1.402 -13.664 1.00 20.23 H new ATOM 0 HE2 PHE A 4 1.204 -3.308 -9.936 1.00 45.23 H new ATOM 0 HZ PHE A 4 1.264 -3.378 -12.397 1.00 54.25 H new ATOM 58 N ARG A 5 0.391 2.078 -11.760 1.00 32.10 N ATOM 59 CA ARG A 5 0.000 2.516 -13.094 1.00 55.51 C ATOM 60 C ARG A 5 -1.113 3.558 -13.020 1.00 33.15 C ATOM 61 O ARG A 5 -1.811 3.665 -12.011 1.00 11.05 O ATOM 62 CB ARG A 5 -0.460 1.322 -13.932 1.00 54.34 C ATOM 63 CG ARG A 5 -1.714 0.649 -13.398 1.00 0.54 C ATOM 64 CD ARG A 5 -2.972 1.267 -13.987 1.00 73.35 C ATOM 65 NE ARG A 5 -4.117 0.365 -13.900 1.00 35.43 N ATOM 66 CZ ARG A 5 -5.238 0.530 -14.594 1.00 21.42 C ATOM 67 NH1 ARG A 5 -5.363 1.557 -15.423 1.00 21.31 N ATOM 68 NH2 ARG A 5 -6.236 -0.334 -14.460 1.00 32.23 N ATOM 0 H ARG A 5 -0.141 1.284 -11.404 1.00 32.10 H new ATOM 0 HA ARG A 5 0.869 2.971 -13.569 1.00 55.51 H new ATOM 0 HB2 ARG A 5 -0.644 1.655 -14.953 1.00 54.34 H new ATOM 0 HB3 ARG A 5 0.345 0.588 -13.976 1.00 54.34 H new ATOM 0 HG2 ARG A 5 -1.686 -0.415 -13.633 1.00 0.54 H new ATOM 0 HG3 ARG A 5 -1.740 0.735 -12.312 1.00 0.54 H new ATOM 0 HD2 ARG A 5 -3.200 2.194 -13.462 1.00 73.35 H new ATOM 0 HD3 ARG A 5 -2.794 1.527 -15.030 1.00 73.35 H new ATOM 0 HE ARG A 5 -4.053 -0.436 -13.272 1.00 35.43 H new ATOM 0 HH11 ARG A 5 -4.598 2.223 -15.529 1.00 21.31 H new ATOM 0 HH12 ARG A 5 -6.225 1.681 -15.955 1.00 21.31 H new ATOM 0 HH21 ARG A 5 -6.143 -1.126 -13.824 1.00 32.23 H new ATOM 0 HH22 ARG A 5 -7.096 -0.206 -14.993 1.00 32.23 H new ATOM 82 N HIS A 6 -1.273 4.324 -14.094 1.00 61.11 N ATOM 83 CA HIS A 6 -2.301 5.357 -14.151 1.00 0.14 C ATOM 84 C HIS A 6 -3.636 4.771 -14.599 1.00 52.05 C ATOM 85 O HIS A 6 -3.680 3.879 -15.447 1.00 51.10 O ATOM 86 CB HIS A 6 -1.877 6.477 -15.101 1.00 62.13 C ATOM 87 CG HIS A 6 -2.430 7.819 -14.731 1.00 23.41 C ATOM 88 ND1 HIS A 6 -2.234 8.950 -15.495 1.00 34.04 N ATOM 89 CD2 HIS A 6 -3.177 8.206 -13.671 1.00 51.31 C ATOM 90 CE1 HIS A 6 -2.836 9.976 -14.920 1.00 33.12 C ATOM 91 NE2 HIS A 6 -3.416 9.551 -13.812 1.00 14.23 N ATOM 0 H HIS A 6 -0.704 4.249 -14.937 1.00 61.11 H new ATOM 0 HA HIS A 6 -2.423 5.768 -13.149 1.00 0.14 H new ATOM 0 HB2 HIS A 6 -0.789 6.534 -15.119 1.00 62.13 H new ATOM 0 HB3 HIS A 6 -2.200 6.226 -16.112 1.00 62.13 H new ATOM 0 HD2 HIS A 6 -3.521 7.575 -12.865 1.00 51.31 H new ATOM 0 HE1 HIS A 6 -2.851 10.990 -15.293 1.00 33.12 H new ATOM 0 HE2 HIS A 6 -3.954 10.128 -13.166 1.00 14.23 H new ATOM 99 N ASP A 7 -4.722 5.277 -14.025 1.00 42.43 N ATOM 100 CA ASP A 7 -6.058 4.804 -14.367 1.00 14.35 C ATOM 101 C ASP A 7 -6.312 4.926 -15.866 1.00 24.21 C ATOM 102 O ASP A 7 -7.115 4.184 -16.432 1.00 1.50 O ATOM 103 CB ASP A 7 -7.115 5.594 -13.593 1.00 11.23 C ATOM 104 CG ASP A 7 -8.479 4.933 -13.636 1.00 2.23 C ATOM 105 OD1 ASP A 7 -8.549 3.741 -14.001 1.00 73.13 O ATOM 106 OD2 ASP A 7 -9.475 5.608 -13.303 1.00 34.30 O ATOM 0 H ASP A 7 -4.703 6.015 -13.321 1.00 42.43 H new ATOM 0 HA ASP A 7 -6.125 3.752 -14.090 1.00 14.35 H new ATOM 0 HB2 ASP A 7 -6.798 5.699 -12.555 1.00 11.23 H new ATOM 0 HB3 ASP A 7 -7.189 6.599 -14.007 1.00 11.23 H new ATOM 111 N SER A 8 -5.621 5.866 -16.503 1.00 55.22 N ATOM 112 CA SER A 8 -5.775 6.088 -17.936 1.00 51.32 C ATOM 113 C SER A 8 -5.495 4.808 -18.717 1.00 75.04 C ATOM 114 O SER A 8 -4.745 3.943 -18.266 1.00 53.54 O ATOM 115 CB SER A 8 -4.835 7.201 -18.405 1.00 32.20 C ATOM 116 OG SER A 8 -5.412 8.478 -18.194 1.00 62.03 O ATOM 0 H SER A 8 -4.949 6.486 -16.050 1.00 55.22 H new ATOM 0 HA SER A 8 -6.806 6.389 -18.123 1.00 51.32 H new ATOM 0 HB2 SER A 8 -3.889 7.133 -17.868 1.00 32.20 H new ATOM 0 HB3 SER A 8 -4.611 7.070 -19.464 1.00 32.20 H new ATOM 0 HG SER A 8 -4.791 9.172 -18.500 1.00 62.03 H new ATOM 122 N GLY A 9 -6.106 4.694 -19.893 1.00 44.34 N ATOM 123 CA GLY A 9 -5.911 3.517 -20.719 1.00 43.25 C ATOM 124 C GLY A 9 -6.173 3.789 -22.187 1.00 53.24 C ATOM 125 O GLY A 9 -7.252 3.488 -22.698 1.00 54.33 O ATOM 0 H GLY A 9 -6.732 5.396 -20.288 1.00 44.34 H new ATOM 0 HA2 GLY A 9 -4.890 3.156 -20.596 1.00 43.25 H new ATOM 0 HA3 GLY A 9 -6.574 2.722 -20.376 1.00 43.25 H new ATOM 129 N TYR A 10 -5.186 4.361 -22.867 1.00 43.12 N ATOM 130 CA TYR A 10 -5.317 4.678 -24.284 1.00 64.44 C ATOM 131 C TYR A 10 -4.618 3.629 -25.144 1.00 23.52 C ATOM 132 O TYR A 10 -3.914 2.759 -24.630 1.00 54.05 O ATOM 133 CB TYR A 10 -4.734 6.062 -24.575 1.00 71.33 C ATOM 134 CG TYR A 10 -5.376 6.753 -25.757 1.00 35.03 C ATOM 135 CD1 TYR A 10 -6.711 7.138 -25.720 1.00 42.32 C ATOM 136 CD2 TYR A 10 -4.648 7.022 -26.909 1.00 73.32 C ATOM 137 CE1 TYR A 10 -7.302 7.769 -26.798 1.00 3.34 C ATOM 138 CE2 TYR A 10 -5.231 7.654 -27.991 1.00 23.31 C ATOM 139 CZ TYR A 10 -6.558 8.025 -27.930 1.00 44.05 C ATOM 140 OH TYR A 10 -7.142 8.655 -29.005 1.00 73.23 O ATOM 0 H TYR A 10 -4.286 4.615 -22.460 1.00 43.12 H new ATOM 0 HA TYR A 10 -6.378 4.678 -24.533 1.00 64.44 H new ATOM 0 HB2 TYR A 10 -4.850 6.689 -23.691 1.00 71.33 H new ATOM 0 HB3 TYR A 10 -3.664 5.965 -24.759 1.00 71.33 H new ATOM 0 HD1 TYR A 10 -7.296 6.941 -24.834 1.00 42.32 H new ATOM 0 HD2 TYR A 10 -3.609 6.732 -26.960 1.00 73.32 H new ATOM 0 HE1 TYR A 10 -8.341 8.060 -26.754 1.00 3.34 H new ATOM 0 HE2 TYR A 10 -4.651 7.856 -28.879 1.00 23.31 H new ATOM 0 HH TYR A 10 -6.481 8.761 -29.721 1.00 73.23 H new ATOM 150 N GLU A 11 -4.817 3.719 -26.455 1.00 60.31 N ATOM 151 CA GLU A 11 -4.206 2.777 -27.386 1.00 52.43 C ATOM 152 C GLU A 11 -2.745 3.136 -27.642 1.00 71.22 C ATOM 153 O GLU A 11 -1.998 2.358 -28.235 1.00 61.51 O ATOM 154 CB GLU A 11 -4.977 2.760 -28.708 1.00 14.12 C ATOM 155 CG GLU A 11 -5.157 4.136 -29.326 1.00 1.51 C ATOM 156 CD GLU A 11 -5.240 4.090 -30.839 1.00 74.02 C ATOM 157 OE1 GLU A 11 -4.405 3.398 -31.458 1.00 3.11 O ATOM 158 OE2 GLU A 11 -6.140 4.745 -31.405 1.00 15.02 O ATOM 0 H GLU A 11 -5.396 4.434 -26.896 1.00 60.31 H new ATOM 0 HA GLU A 11 -4.246 1.784 -26.937 1.00 52.43 H new ATOM 0 HB2 GLU A 11 -4.452 2.119 -29.416 1.00 14.12 H new ATOM 0 HB3 GLU A 11 -5.958 2.315 -28.541 1.00 14.12 H new ATOM 0 HG2 GLU A 11 -6.064 4.592 -28.930 1.00 1.51 H new ATOM 0 HG3 GLU A 11 -4.324 4.774 -29.031 1.00 1.51 H new ATOM 165 N VAL A 12 -2.345 4.320 -27.191 1.00 43.40 N ATOM 166 CA VAL A 12 -0.974 4.783 -27.370 1.00 24.11 C ATOM 167 C VAL A 12 0.026 3.738 -26.889 1.00 23.53 C ATOM 168 O VAL A 12 0.101 3.436 -25.697 1.00 74.01 O ATOM 169 CB VAL A 12 -0.723 6.102 -26.615 1.00 54.24 C ATOM 170 CG1 VAL A 12 -1.115 5.963 -25.152 1.00 42.21 C ATOM 171 CG2 VAL A 12 0.732 6.524 -26.749 1.00 0.02 C ATOM 0 H VAL A 12 -2.951 4.977 -26.699 1.00 43.40 H new ATOM 0 HA VAL A 12 -0.835 4.952 -28.438 1.00 24.11 H new ATOM 0 HB VAL A 12 -1.345 6.879 -27.060 1.00 54.24 H new ATOM 0 HG11 VAL A 12 -0.931 6.905 -24.635 1.00 42.21 H new ATOM 0 HG12 VAL A 12 -2.173 5.711 -25.081 1.00 42.21 H new ATOM 0 HG13 VAL A 12 -0.523 5.173 -24.690 1.00 42.21 H new ATOM 0 HG21 VAL A 12 0.891 7.458 -26.210 1.00 0.02 H new ATOM 0 HG22 VAL A 12 1.375 5.749 -26.332 1.00 0.02 H new ATOM 0 HG23 VAL A 12 0.974 6.668 -27.802 1.00 0.02 H new ATOM 181 N HIS A 13 0.795 3.187 -27.823 1.00 51.34 N ATOM 182 CA HIS A 13 1.792 2.175 -27.495 1.00 5.34 C ATOM 183 C HIS A 13 2.999 2.805 -26.805 1.00 13.52 C ATOM 184 O HIS A 13 3.751 2.127 -26.105 1.00 22.10 O ATOM 185 CB HIS A 13 2.240 1.440 -28.758 1.00 54.14 C ATOM 186 CG HIS A 13 1.157 0.619 -29.389 1.00 12.43 C ATOM 187 ND1 HIS A 13 1.216 0.167 -30.690 1.00 11.20 N ATOM 188 CD2 HIS A 13 -0.017 0.168 -28.888 1.00 51.11 C ATOM 189 CE1 HIS A 13 0.125 -0.525 -30.963 1.00 75.22 C ATOM 190 NE2 HIS A 13 -0.640 -0.540 -29.886 1.00 61.11 N ATOM 0 H HIS A 13 0.746 3.425 -28.814 1.00 51.34 H new ATOM 0 HA HIS A 13 1.335 1.460 -26.811 1.00 5.34 H new ATOM 0 HB2 HIS A 13 2.602 2.169 -29.484 1.00 54.14 H new ATOM 0 HB3 HIS A 13 3.080 0.791 -28.512 1.00 54.14 H new ATOM 0 HD2 HIS A 13 -0.393 0.334 -27.889 1.00 51.11 H new ATOM 0 HE1 HIS A 13 -0.103 -0.998 -31.907 1.00 75.22 H new ATOM 0 HE2 HIS A 13 -1.546 -1.002 -29.808 1.00 61.11 H new ATOM 198 N HIS A 14 3.177 4.107 -27.008 1.00 2.15 N ATOM 199 CA HIS A 14 4.292 4.829 -26.405 1.00 65.30 C ATOM 200 C HIS A 14 4.258 4.710 -24.884 1.00 41.33 C ATOM 201 O HIS A 14 5.289 4.821 -24.221 1.00 53.31 O ATOM 202 CB HIS A 14 4.255 6.301 -26.815 1.00 3.34 C ATOM 203 CG HIS A 14 5.490 7.060 -26.435 1.00 73.10 C ATOM 204 ND1 HIS A 14 6.739 6.480 -26.370 1.00 0.14 N ATOM 205 CD2 HIS A 14 5.662 8.360 -26.101 1.00 41.34 C ATOM 206 CE1 HIS A 14 7.626 7.391 -26.010 1.00 63.54 C ATOM 207 NE2 HIS A 14 6.999 8.540 -25.842 1.00 15.41 N ATOM 0 H HIS A 14 2.564 4.683 -27.585 1.00 2.15 H new ATOM 0 HA HIS A 14 5.219 4.383 -26.765 1.00 65.30 H new ATOM 0 HB2 HIS A 14 4.116 6.366 -27.894 1.00 3.34 H new ATOM 0 HB3 HIS A 14 3.390 6.777 -26.353 1.00 3.34 H new ATOM 0 HD2 HIS A 14 4.892 9.115 -26.048 1.00 41.34 H new ATOM 0 HE1 HIS A 14 8.685 7.224 -25.876 1.00 63.54 H new ATOM 0 HE2 HIS A 14 7.436 9.419 -25.565 1.00 15.41 H new ATOM 215 N GLN A 15 3.067 4.485 -24.340 1.00 14.51 N ATOM 216 CA GLN A 15 2.899 4.354 -22.897 1.00 60.14 C ATOM 217 C GLN A 15 3.393 2.994 -22.414 1.00 10.42 C ATOM 218 O GLN A 15 3.443 2.732 -21.212 1.00 25.30 O ATOM 219 CB GLN A 15 1.430 4.542 -22.514 1.00 61.12 C ATOM 220 CG GLN A 15 0.611 3.264 -22.597 1.00 24.22 C ATOM 221 CD GLN A 15 -0.875 3.530 -22.730 1.00 40.45 C ATOM 222 OE1 GLN A 15 -1.432 4.269 -21.778 1.00 62.54 O flip ATOM 223 NE2 GLN A 15 -1.516 3.078 -23.679 1.00 32.11 N flip ATOM 0 H GLN A 15 2.204 4.390 -24.876 1.00 14.51 H new ATOM 0 HA GLN A 15 3.494 5.129 -22.415 1.00 60.14 H new ATOM 0 HB2 GLN A 15 1.375 4.933 -21.498 1.00 61.12 H new ATOM 0 HB3 GLN A 15 0.986 5.292 -23.169 1.00 61.12 H new ATOM 0 HG2 GLN A 15 0.949 2.676 -23.450 1.00 24.22 H new ATOM 0 HG3 GLN A 15 0.790 2.664 -21.705 1.00 24.22 H new ATOM 0 HE21 GLN A 15 -1.048 2.515 -24.389 1.00 32.11 H new ATOM 0 HE22 GLN A 15 -2.515 3.267 -23.756 1.00 32.11 H new ATOM 232 N LYS A 16 3.756 2.133 -23.357 1.00 64.45 N ATOM 233 CA LYS A 16 4.248 0.800 -23.029 1.00 34.41 C ATOM 234 C LYS A 16 5.376 0.873 -22.005 1.00 34.43 C ATOM 235 O LYS A 16 5.617 -0.081 -21.263 1.00 44.13 O ATOM 236 CB LYS A 16 4.737 0.088 -24.292 1.00 52.24 C ATOM 237 CG LYS A 16 5.189 -1.341 -24.049 1.00 65.10 C ATOM 238 CD LYS A 16 4.014 -2.255 -23.746 1.00 54.44 C ATOM 239 CE LYS A 16 4.429 -3.426 -22.870 1.00 10.04 C ATOM 240 NZ LYS A 16 5.041 -4.525 -23.666 1.00 61.31 N ATOM 0 H LYS A 16 3.719 2.334 -24.356 1.00 64.45 H new ATOM 0 HA LYS A 16 3.424 0.233 -22.596 1.00 34.41 H new ATOM 0 HB2 LYS A 16 3.936 0.086 -25.031 1.00 52.24 H new ATOM 0 HB3 LYS A 16 5.564 0.654 -24.721 1.00 52.24 H new ATOM 0 HG2 LYS A 16 5.720 -1.709 -24.926 1.00 65.10 H new ATOM 0 HG3 LYS A 16 5.893 -1.364 -23.217 1.00 65.10 H new ATOM 0 HD2 LYS A 16 3.229 -1.687 -23.247 1.00 54.44 H new ATOM 0 HD3 LYS A 16 3.593 -2.629 -24.679 1.00 54.44 H new ATOM 0 HE2 LYS A 16 5.140 -3.083 -22.118 1.00 10.04 H new ATOM 0 HE3 LYS A 16 3.558 -3.806 -22.336 1.00 10.04 H new ATOM 0 HZ1 LYS A 16 4.356 -5.300 -23.772 1.00 61.31 H new ATOM 0 HZ2 LYS A 16 5.306 -4.167 -24.606 1.00 61.31 H new ATOM 0 HZ3 LYS A 16 5.889 -4.877 -23.178 1.00 61.31 H new ATOM 254 N LEU A 17 6.062 2.009 -21.968 1.00 1.34 N ATOM 255 CA LEU A 17 7.164 2.207 -21.033 1.00 2.35 C ATOM 256 C LEU A 17 6.702 1.998 -19.594 1.00 41.10 C ATOM 257 O LEU A 17 7.511 1.742 -18.702 1.00 10.51 O ATOM 258 CB LEU A 17 7.749 3.611 -21.193 1.00 43.52 C ATOM 259 CG LEU A 17 8.474 4.180 -19.973 1.00 44.10 C ATOM 260 CD1 LEU A 17 9.595 5.114 -20.405 1.00 34.31 C ATOM 261 CD2 LEU A 17 7.496 4.905 -19.061 1.00 35.12 C ATOM 0 H LEU A 17 5.875 2.807 -22.574 1.00 1.34 H new ATOM 0 HA LEU A 17 7.935 1.471 -21.258 1.00 2.35 H new ATOM 0 HB2 LEU A 17 8.445 3.599 -22.031 1.00 43.52 H new ATOM 0 HB3 LEU A 17 6.940 4.291 -21.460 1.00 43.52 H new ATOM 0 HG LEU A 17 8.913 3.352 -19.417 1.00 44.10 H new ATOM 0 HD11 LEU A 17 10.099 5.509 -19.523 1.00 34.31 H new ATOM 0 HD12 LEU A 17 10.311 4.565 -21.017 1.00 34.31 H new ATOM 0 HD13 LEU A 17 9.179 5.938 -20.985 1.00 34.31 H new ATOM 0 HD21 LEU A 17 8.030 5.303 -18.198 1.00 35.12 H new ATOM 0 HD22 LEU A 17 7.027 5.724 -19.607 1.00 35.12 H new ATOM 0 HD23 LEU A 17 6.729 4.208 -18.723 1.00 35.12 H new ATOM 273 N VAL A 18 5.395 2.106 -19.376 1.00 2.40 N ATOM 274 CA VAL A 18 4.824 1.926 -18.047 1.00 25.15 C ATOM 275 C VAL A 18 5.213 0.573 -17.461 1.00 34.11 C ATOM 276 O VAL A 18 5.166 0.373 -16.247 1.00 14.21 O ATOM 277 CB VAL A 18 3.289 2.039 -18.075 1.00 54.10 C ATOM 278 CG1 VAL A 18 2.694 1.000 -19.013 1.00 33.11 C ATOM 279 CG2 VAL A 18 2.718 1.892 -16.673 1.00 11.54 C ATOM 0 H VAL A 18 4.712 2.317 -20.103 1.00 2.40 H new ATOM 0 HA VAL A 18 5.227 2.721 -17.419 1.00 25.15 H new ATOM 0 HB VAL A 18 3.022 3.027 -18.449 1.00 54.10 H new ATOM 0 HG11 VAL A 18 1.608 1.095 -19.020 1.00 33.11 H new ATOM 0 HG12 VAL A 18 3.078 1.157 -20.021 1.00 33.11 H new ATOM 0 HG13 VAL A 18 2.969 0.002 -18.672 1.00 33.11 H new ATOM 0 HG21 VAL A 18 1.632 1.975 -16.712 1.00 11.54 H new ATOM 0 HG22 VAL A 18 2.994 0.918 -16.268 1.00 11.54 H new ATOM 0 HG23 VAL A 18 3.119 2.678 -16.033 1.00 11.54 H new ATOM 289 N PHE A 19 5.597 -0.354 -18.332 1.00 33.41 N ATOM 290 CA PHE A 19 5.993 -1.690 -17.901 1.00 61.14 C ATOM 291 C PHE A 19 7.010 -1.616 -16.767 1.00 24.25 C ATOM 292 O PHE A 19 7.072 -2.503 -15.914 1.00 51.43 O ATOM 293 CB PHE A 19 6.580 -2.475 -19.077 1.00 14.31 C ATOM 294 CG PHE A 19 8.022 -2.158 -19.349 1.00 4.13 C ATOM 295 CD1 PHE A 19 8.384 -0.951 -19.925 1.00 12.10 C ATOM 296 CD2 PHE A 19 9.017 -3.068 -19.028 1.00 43.44 C ATOM 297 CE1 PHE A 19 9.711 -0.656 -20.176 1.00 74.02 C ATOM 298 CE2 PHE A 19 10.346 -2.778 -19.277 1.00 33.12 C ATOM 299 CZ PHE A 19 10.693 -1.571 -19.853 1.00 33.55 C ATOM 0 H PHE A 19 5.642 -0.205 -19.340 1.00 33.41 H new ATOM 0 HA PHE A 19 5.105 -2.205 -17.536 1.00 61.14 H new ATOM 0 HB2 PHE A 19 6.482 -3.542 -18.876 1.00 14.31 H new ATOM 0 HB3 PHE A 19 5.995 -2.264 -19.972 1.00 14.31 H new ATOM 0 HD1 PHE A 19 7.620 -0.232 -20.181 1.00 12.10 H new ATOM 0 HD2 PHE A 19 8.752 -4.014 -18.579 1.00 43.44 H new ATOM 0 HE1 PHE A 19 9.979 0.289 -20.624 1.00 74.02 H new ATOM 0 HE2 PHE A 19 11.112 -3.495 -19.021 1.00 33.12 H new ATOM 0 HZ PHE A 19 11.730 -1.344 -20.050 1.00 33.55 H new ATOM 309 N PHE A 20 7.807 -0.553 -16.763 1.00 4.13 N ATOM 310 CA PHE A 20 8.824 -0.363 -15.734 1.00 54.12 C ATOM 311 C PHE A 20 8.220 -0.505 -14.340 1.00 53.41 C ATOM 312 O PHE A 20 8.896 -0.917 -13.398 1.00 73.12 O ATOM 313 CB PHE A 20 9.478 1.013 -15.882 1.00 33.55 C ATOM 314 CG PHE A 20 8.720 2.113 -15.195 1.00 43.11 C ATOM 315 CD1 PHE A 20 7.460 2.484 -15.635 1.00 32.50 C ATOM 316 CD2 PHE A 20 9.269 2.778 -14.110 1.00 63.51 C ATOM 317 CE1 PHE A 20 6.760 3.496 -15.005 1.00 70.43 C ATOM 318 CE2 PHE A 20 8.574 3.790 -13.476 1.00 60.03 C ATOM 319 CZ PHE A 20 7.318 4.150 -13.925 1.00 45.32 C ATOM 0 H PHE A 20 7.769 0.190 -17.460 1.00 4.13 H new ATOM 0 HA PHE A 20 9.584 -1.134 -15.862 1.00 54.12 H new ATOM 0 HB2 PHE A 20 10.489 0.971 -15.477 1.00 33.55 H new ATOM 0 HB3 PHE A 20 9.568 1.252 -16.942 1.00 33.55 H new ATOM 0 HD1 PHE A 20 7.019 1.977 -16.480 1.00 32.50 H new ATOM 0 HD2 PHE A 20 10.251 2.502 -13.756 1.00 63.51 H new ATOM 0 HE1 PHE A 20 5.778 3.775 -15.357 1.00 70.43 H new ATOM 0 HE2 PHE A 20 9.012 4.299 -12.630 1.00 60.03 H new ATOM 0 HZ PHE A 20 6.774 4.942 -13.432 1.00 45.32 H new ATOM 329 N ALA A 21 6.942 -0.159 -14.217 1.00 43.13 N ATOM 330 CA ALA A 21 6.246 -0.249 -12.940 1.00 1.52 C ATOM 331 C ALA A 21 5.482 -1.563 -12.822 1.00 52.22 C ATOM 332 O ALA A 21 5.221 -2.043 -11.720 1.00 2.45 O ATOM 333 CB ALA A 21 5.300 0.931 -12.770 1.00 44.22 C ATOM 0 H ALA A 21 6.368 0.186 -14.987 1.00 43.13 H new ATOM 0 HA ALA A 21 6.992 -0.220 -12.146 1.00 1.52 H new ATOM 0 HB1 ALA A 21 4.787 0.851 -11.812 1.00 44.22 H new ATOM 0 HB2 ALA A 21 5.869 1.860 -12.800 1.00 44.22 H new ATOM 0 HB3 ALA A 21 4.566 0.928 -13.576 1.00 44.22 H new ATOM 339 N GLU A 22 5.125 -2.139 -13.966 1.00 20.11 N ATOM 340 CA GLU A 22 4.389 -3.398 -13.989 1.00 52.53 C ATOM 341 C GLU A 22 5.312 -4.574 -13.685 1.00 43.23 C ATOM 342 O GLU A 22 4.871 -5.612 -13.192 1.00 51.03 O ATOM 343 CB GLU A 22 3.721 -3.598 -15.351 1.00 71.02 C ATOM 344 CG GLU A 22 2.597 -4.621 -15.333 1.00 45.04 C ATOM 345 CD GLU A 22 1.944 -4.793 -16.691 1.00 31.42 C ATOM 346 OE1 GLU A 22 2.608 -4.511 -17.710 1.00 20.21 O ATOM 347 OE2 GLU A 22 0.768 -5.211 -16.733 1.00 74.04 O ATOM 0 H GLU A 22 5.333 -1.755 -14.888 1.00 20.11 H new ATOM 0 HA GLU A 22 3.620 -3.354 -13.218 1.00 52.53 H new ATOM 0 HB2 GLU A 22 3.326 -2.643 -15.696 1.00 71.02 H new ATOM 0 HB3 GLU A 22 4.475 -3.911 -16.073 1.00 71.02 H new ATOM 0 HG2 GLU A 22 2.990 -5.581 -14.998 1.00 45.04 H new ATOM 0 HG3 GLU A 22 1.843 -4.315 -14.608 1.00 45.04 H new ATOM 354 N ASP A 23 6.595 -4.403 -13.984 1.00 24.14 N ATOM 355 CA ASP A 23 7.582 -5.449 -13.742 1.00 62.53 C ATOM 356 C ASP A 23 8.418 -5.134 -12.506 1.00 11.42 C ATOM 357 O ASP A 23 9.616 -5.414 -12.465 1.00 32.52 O ATOM 358 CB ASP A 23 8.493 -5.612 -14.961 1.00 34.25 C ATOM 359 CG ASP A 23 9.034 -7.022 -15.094 1.00 41.14 C ATOM 360 OD1 ASP A 23 8.255 -7.978 -14.898 1.00 22.35 O ATOM 361 OD2 ASP A 23 10.237 -7.169 -15.397 1.00 15.20 O ATOM 0 H ASP A 23 6.976 -3.550 -14.394 1.00 24.14 H new ATOM 0 HA ASP A 23 7.048 -6.383 -13.568 1.00 62.53 H new ATOM 0 HB2 ASP A 23 7.939 -5.352 -15.863 1.00 34.25 H new ATOM 0 HB3 ASP A 23 9.325 -4.912 -14.885 1.00 34.25 H new ATOM 366 N VAL A 24 7.778 -4.547 -11.499 1.00 50.43 N ATOM 367 CA VAL A 24 8.462 -4.192 -10.261 1.00 71.24 C ATOM 368 C VAL A 24 8.668 -5.417 -9.377 1.00 71.13 C ATOM 369 O VAL A 24 9.592 -5.462 -8.566 1.00 14.20 O ATOM 370 CB VAL A 24 7.677 -3.128 -9.471 1.00 71.52 C ATOM 371 CG1 VAL A 24 7.687 -1.799 -10.210 1.00 10.11 C ATOM 372 CG2 VAL A 24 6.252 -3.597 -9.219 1.00 13.21 C ATOM 0 H VAL A 24 6.787 -4.307 -11.517 1.00 50.43 H new ATOM 0 HA VAL A 24 9.432 -3.782 -10.541 1.00 71.24 H new ATOM 0 HB VAL A 24 8.164 -2.983 -8.507 1.00 71.52 H new ATOM 0 HG11 VAL A 24 7.128 -1.060 -9.637 1.00 10.11 H new ATOM 0 HG12 VAL A 24 8.715 -1.460 -10.334 1.00 10.11 H new ATOM 0 HG13 VAL A 24 7.225 -1.924 -11.189 1.00 10.11 H new ATOM 0 HG21 VAL A 24 5.711 -2.834 -8.660 1.00 13.21 H new ATOM 0 HG22 VAL A 24 5.752 -3.771 -10.172 1.00 13.21 H new ATOM 0 HG23 VAL A 24 6.270 -4.523 -8.644 1.00 13.21 H new ATOM 382 N GLY A 25 7.800 -6.411 -9.541 1.00 31.02 N ATOM 383 CA GLY A 25 7.904 -7.624 -8.751 1.00 31.01 C ATOM 384 C GLY A 25 8.772 -8.675 -9.414 1.00 31.00 C ATOM 385 O GLY A 25 9.080 -8.576 -10.602 1.00 32.43 O ATOM 0 H GLY A 25 7.027 -6.398 -10.207 1.00 31.02 H new ATOM 0 HA2 GLY A 25 8.316 -7.382 -7.772 1.00 31.01 H new ATOM 0 HA3 GLY A 25 6.907 -8.032 -8.585 1.00 31.01 H new ATOM 389 N SER A 26 9.169 -9.684 -8.645 1.00 1.43 N ATOM 390 CA SER A 26 10.012 -10.755 -9.163 1.00 51.42 C ATOM 391 C SER A 26 9.164 -11.925 -9.651 1.00 71.15 C ATOM 392 O SER A 26 8.341 -12.461 -8.910 1.00 63.34 O ATOM 393 CB SER A 26 10.988 -11.232 -8.086 1.00 13.53 C ATOM 394 OG SER A 26 11.698 -10.142 -7.523 1.00 20.22 O ATOM 0 H SER A 26 8.920 -9.782 -7.661 1.00 1.43 H new ATOM 0 HA SER A 26 10.578 -10.362 -10.007 1.00 51.42 H new ATOM 0 HB2 SER A 26 10.442 -11.758 -7.303 1.00 13.53 H new ATOM 0 HB3 SER A 26 11.691 -11.944 -8.518 1.00 13.53 H new ATOM 0 HG SER A 26 12.314 -10.473 -6.836 1.00 20.22 H new ATOM 400 N ASN A 27 9.371 -12.316 -10.905 1.00 4.22 N ATOM 401 CA ASN A 27 8.626 -13.422 -11.494 1.00 21.42 C ATOM 402 C ASN A 27 9.513 -14.654 -11.650 1.00 2.23 C ATOM 403 O ASN A 27 9.387 -15.623 -10.901 1.00 52.00 O ATOM 404 CB ASN A 27 8.057 -13.014 -12.854 1.00 71.52 C ATOM 405 CG ASN A 27 6.720 -12.309 -12.734 1.00 33.55 C ATOM 406 OD1 ASN A 27 6.529 -11.461 -11.862 1.00 31.42 O ATOM 407 ND2 ASN A 27 5.786 -12.659 -13.611 1.00 12.53 N ATOM 0 H ASN A 27 10.049 -11.883 -11.532 1.00 4.22 H new ATOM 0 HA ASN A 27 7.804 -13.671 -10.823 1.00 21.42 H new ATOM 0 HB2 ASN A 27 8.766 -12.358 -13.359 1.00 71.52 H new ATOM 0 HB3 ASN A 27 7.942 -13.901 -13.477 1.00 71.52 H new ATOM 0 HD21 ASN A 27 4.866 -12.220 -13.579 1.00 12.53 H new ATOM 0 HD22 ASN A 27 5.989 -13.367 -14.317 1.00 12.53 H new ATOM 414 N LYS A 28 10.412 -14.609 -12.627 1.00 40.33 N ATOM 415 CA LYS A 28 11.323 -15.719 -12.882 1.00 14.41 C ATOM 416 C LYS A 28 10.553 -16.974 -13.280 1.00 53.32 C ATOM 417 O LYS A 28 11.073 -18.085 -13.197 1.00 60.33 O ATOM 418 CB LYS A 28 12.174 -16.002 -11.642 1.00 12.40 C ATOM 419 CG LYS A 28 12.844 -14.765 -11.069 1.00 13.22 C ATOM 420 CD LYS A 28 14.201 -15.093 -10.470 1.00 11.25 C ATOM 421 CE LYS A 28 14.063 -15.805 -9.133 1.00 35.03 C ATOM 422 NZ LYS A 28 15.239 -16.669 -8.840 1.00 65.11 N ATOM 0 H LYS A 28 10.530 -13.815 -13.256 1.00 40.33 H new ATOM 0 HA LYS A 28 11.977 -15.438 -13.708 1.00 14.41 H new ATOM 0 HB2 LYS A 28 11.544 -16.452 -10.875 1.00 12.40 H new ATOM 0 HB3 LYS A 28 12.940 -16.735 -11.897 1.00 12.40 H new ATOM 0 HG2 LYS A 28 12.963 -14.018 -11.854 1.00 13.22 H new ATOM 0 HG3 LYS A 28 12.204 -14.325 -10.304 1.00 13.22 H new ATOM 0 HD2 LYS A 28 14.763 -15.721 -11.161 1.00 11.25 H new ATOM 0 HD3 LYS A 28 14.773 -14.175 -10.337 1.00 11.25 H new ATOM 0 HE2 LYS A 28 13.948 -15.067 -8.339 1.00 35.03 H new ATOM 0 HE3 LYS A 28 13.158 -16.413 -9.137 1.00 35.03 H new ATOM 0 HZ1 LYS A 28 15.106 -17.136 -7.920 1.00 65.11 H new ATOM 0 HZ2 LYS A 28 15.334 -17.389 -9.584 1.00 65.11 H new ATOM 0 HZ3 LYS A 28 16.100 -16.086 -8.811 1.00 65.11 H new ATOM 436 N GLY A 29 9.310 -16.787 -13.715 1.00 32.45 N ATOM 437 CA GLY A 29 8.489 -17.913 -14.121 1.00 23.45 C ATOM 438 C GLY A 29 7.767 -17.662 -15.429 1.00 74.21 C ATOM 439 O GLY A 29 8.392 -17.586 -16.486 1.00 54.53 O ATOM 0 H GLY A 29 8.857 -15.876 -13.793 1.00 32.45 H new ATOM 0 HA2 GLY A 29 9.116 -18.799 -14.220 1.00 23.45 H new ATOM 0 HA3 GLY A 29 7.758 -18.126 -13.341 1.00 23.45 H new ATOM 443 N ALA A 30 6.446 -17.535 -15.359 1.00 35.33 N ATOM 444 CA ALA A 30 5.637 -17.291 -16.547 1.00 22.22 C ATOM 445 C ALA A 30 5.793 -18.421 -17.559 1.00 22.33 C ATOM 446 O ALA A 30 5.810 -18.187 -18.767 1.00 44.44 O ATOM 447 CB ALA A 30 6.015 -15.959 -17.178 1.00 22.32 C ATOM 0 H ALA A 30 5.913 -17.597 -14.492 1.00 35.33 H new ATOM 0 HA ALA A 30 4.591 -17.253 -16.243 1.00 22.22 H new ATOM 0 HB1 ALA A 30 5.403 -15.790 -18.064 1.00 22.32 H new ATOM 0 HB2 ALA A 30 5.846 -15.156 -16.461 1.00 22.32 H new ATOM 0 HB3 ALA A 30 7.067 -15.976 -17.462 1.00 22.32 H new ATOM 453 N ILE A 31 5.907 -19.646 -17.057 1.00 62.53 N ATOM 454 CA ILE A 31 6.061 -20.812 -17.918 1.00 64.44 C ATOM 455 C ILE A 31 4.899 -20.930 -18.898 1.00 33.00 C ATOM 456 O ILE A 31 5.045 -21.487 -19.987 1.00 0.44 O ATOM 457 CB ILE A 31 6.158 -22.111 -17.096 1.00 4.11 C ATOM 458 CG1 ILE A 31 4.971 -22.223 -16.138 1.00 34.50 C ATOM 459 CG2 ILE A 31 7.471 -22.155 -16.328 1.00 41.41 C ATOM 460 CD1 ILE A 31 4.890 -23.558 -15.430 1.00 54.13 C ATOM 0 H ILE A 31 5.896 -19.857 -16.059 1.00 62.53 H new ATOM 0 HA ILE A 31 6.989 -20.673 -18.473 1.00 64.44 H new ATOM 0 HB ILE A 31 6.131 -22.959 -17.780 1.00 4.11 H new ATOM 0 HG12 ILE A 31 5.039 -21.430 -15.394 1.00 34.50 H new ATOM 0 HG13 ILE A 31 4.048 -22.059 -16.695 1.00 34.50 H new ATOM 0 HG21 ILE A 31 7.525 -23.079 -15.752 1.00 41.41 H new ATOM 0 HG22 ILE A 31 8.304 -22.116 -17.030 1.00 41.41 H new ATOM 0 HG23 ILE A 31 7.526 -21.302 -15.652 1.00 41.41 H new ATOM 0 HD11 ILE A 31 4.025 -23.566 -14.767 1.00 54.13 H new ATOM 0 HD12 ILE A 31 4.790 -24.355 -16.167 1.00 54.13 H new ATOM 0 HD13 ILE A 31 5.796 -23.715 -14.845 1.00 54.13 H new ATOM 472 N ILE A 32 3.745 -20.401 -18.505 1.00 20.15 N ATOM 473 CA ILE A 32 2.558 -20.444 -19.349 1.00 71.22 C ATOM 474 C ILE A 32 2.627 -19.390 -20.449 1.00 64.42 C ATOM 475 O ILE A 32 2.232 -19.639 -21.587 1.00 50.04 O ATOM 476 CB ILE A 32 1.274 -20.228 -18.527 1.00 12.00 C ATOM 477 CG1 ILE A 32 1.270 -21.138 -17.297 1.00 62.32 C ATOM 478 CG2 ILE A 32 0.045 -20.485 -19.386 1.00 50.14 C ATOM 479 CD1 ILE A 32 1.310 -22.612 -17.636 1.00 42.11 C ATOM 0 H ILE A 32 3.607 -19.937 -17.607 1.00 20.15 H new ATOM 0 HA ILE A 32 2.528 -21.436 -19.800 1.00 71.22 H new ATOM 0 HB ILE A 32 1.247 -19.192 -18.189 1.00 12.00 H new ATOM 0 HG12 ILE A 32 2.129 -20.894 -16.672 1.00 62.32 H new ATOM 0 HG13 ILE A 32 0.377 -20.933 -16.706 1.00 62.32 H new ATOM 0 HG21 ILE A 32 -0.854 -20.328 -18.791 1.00 50.14 H new ATOM 0 HG22 ILE A 32 0.043 -19.799 -20.233 1.00 50.14 H new ATOM 0 HG23 ILE A 32 0.064 -21.512 -19.751 1.00 50.14 H new ATOM 0 HD11 ILE A 32 1.305 -23.197 -16.716 1.00 42.11 H new ATOM 0 HD12 ILE A 32 0.438 -22.871 -18.236 1.00 42.11 H new ATOM 0 HD13 ILE A 32 2.216 -22.831 -18.200 1.00 42.11 H new ATOM 491 N GLY A 33 3.135 -18.212 -20.101 1.00 50.21 N ATOM 492 CA GLY A 33 3.249 -17.138 -21.070 1.00 40.34 C ATOM 493 C GLY A 33 4.561 -17.178 -21.829 1.00 10.14 C ATOM 494 O GLY A 33 5.633 -17.241 -21.226 1.00 4.51 O ATOM 0 H GLY A 33 3.470 -17.982 -19.165 1.00 50.21 H new ATOM 0 HA2 GLY A 33 2.422 -17.201 -21.777 1.00 40.34 H new ATOM 0 HA3 GLY A 33 3.158 -16.180 -20.558 1.00 40.34 H new ATOM 498 N LEU A 34 4.478 -17.144 -23.154 1.00 13.51 N ATOM 499 CA LEU A 34 5.668 -17.178 -23.997 1.00 1.05 C ATOM 500 C LEU A 34 6.535 -15.945 -23.765 1.00 3.24 C ATOM 501 O LEU A 34 7.761 -16.039 -23.702 1.00 53.45 O ATOM 502 CB LEU A 34 5.271 -17.266 -25.471 1.00 72.21 C ATOM 503 CG LEU A 34 6.327 -17.837 -26.418 1.00 4.51 C ATOM 504 CD1 LEU A 34 5.670 -18.448 -27.645 1.00 71.12 C ATOM 505 CD2 LEU A 34 7.318 -16.756 -26.824 1.00 45.43 C ATOM 0 H LEU A 34 3.599 -17.093 -23.668 1.00 13.51 H new ATOM 0 HA LEU A 34 6.247 -18.062 -23.730 1.00 1.05 H new ATOM 0 HB2 LEU A 34 4.373 -17.879 -25.549 1.00 72.21 H new ATOM 0 HB3 LEU A 34 5.006 -16.266 -25.815 1.00 72.21 H new ATOM 0 HG LEU A 34 6.871 -18.623 -25.894 1.00 4.51 H new ATOM 0 HD11 LEU A 34 6.437 -18.849 -28.307 1.00 71.12 H new ATOM 0 HD12 LEU A 34 5.000 -19.251 -27.337 1.00 71.12 H new ATOM 0 HD13 LEU A 34 5.100 -17.683 -28.172 1.00 71.12 H new ATOM 0 HD21 LEU A 34 8.063 -17.180 -27.498 1.00 45.43 H new ATOM 0 HD22 LEU A 34 6.789 -15.948 -27.330 1.00 45.43 H new ATOM 0 HD23 LEU A 34 7.814 -16.365 -25.936 1.00 45.43 H new ATOM 517 N MET A 35 5.890 -14.790 -23.635 1.00 63.02 N ATOM 518 CA MET A 35 6.603 -13.539 -23.406 1.00 41.53 C ATOM 519 C MET A 35 5.777 -12.593 -22.539 1.00 64.35 C ATOM 520 O MET A 35 4.547 -12.639 -22.552 1.00 42.51 O ATOM 521 CB MET A 35 6.937 -12.866 -24.739 1.00 63.02 C ATOM 522 CG MET A 35 5.710 -12.443 -25.531 1.00 5.43 C ATOM 523 SD MET A 35 6.130 -11.725 -27.131 1.00 12.44 S ATOM 524 CE MET A 35 5.713 -13.077 -28.228 1.00 63.24 C ATOM 0 H MET A 35 4.876 -14.695 -23.684 1.00 63.02 H new ATOM 0 HA MET A 35 7.530 -13.769 -22.881 1.00 41.53 H new ATOM 0 HB2 MET A 35 7.556 -11.990 -24.549 1.00 63.02 H new ATOM 0 HB3 MET A 35 7.531 -13.551 -25.344 1.00 63.02 H new ATOM 0 HG2 MET A 35 5.065 -13.308 -25.683 1.00 5.43 H new ATOM 0 HG3 MET A 35 5.140 -11.718 -24.950 1.00 5.43 H new ATOM 0 HE1 MET A 35 5.626 -12.704 -29.248 1.00 63.24 H new ATOM 0 HE2 MET A 35 6.495 -13.835 -28.185 1.00 63.24 H new ATOM 0 HE3 MET A 35 4.764 -13.516 -27.920 1.00 63.24 H new ATOM 534 N VAL A 36 6.462 -11.738 -21.787 1.00 12.32 N ATOM 535 CA VAL A 36 5.791 -10.781 -20.914 1.00 63.13 C ATOM 536 C VAL A 36 6.225 -9.354 -21.228 1.00 11.41 C ATOM 537 O VAL A 36 7.389 -9.100 -21.534 1.00 22.32 O ATOM 538 CB VAL A 36 6.077 -11.079 -19.430 1.00 43.44 C ATOM 539 CG1 VAL A 36 5.524 -12.441 -19.042 1.00 72.35 C ATOM 540 CG2 VAL A 36 7.571 -11.001 -19.150 1.00 75.11 C ATOM 0 H VAL A 36 7.481 -11.688 -21.764 1.00 12.32 H new ATOM 0 HA VAL A 36 4.721 -10.881 -21.097 1.00 63.13 H new ATOM 0 HB VAL A 36 5.576 -10.325 -18.823 1.00 43.44 H new ATOM 0 HG11 VAL A 36 5.736 -12.634 -17.990 1.00 72.35 H new ATOM 0 HG12 VAL A 36 4.446 -12.456 -19.204 1.00 72.35 H new ATOM 0 HG13 VAL A 36 5.993 -13.212 -19.654 1.00 72.35 H new ATOM 0 HG21 VAL A 36 7.755 -11.214 -18.097 1.00 75.11 H new ATOM 0 HG22 VAL A 36 8.095 -11.732 -19.765 1.00 75.11 H new ATOM 0 HG23 VAL A 36 7.934 -10.001 -19.387 1.00 75.11 H new ATOM 550 N GLY A 37 5.279 -8.423 -21.149 1.00 11.50 N ATOM 551 CA GLY A 37 5.583 -7.031 -21.427 1.00 14.12 C ATOM 552 C GLY A 37 6.626 -6.466 -20.483 1.00 54.42 C ATOM 553 O GLY A 37 7.268 -5.461 -20.786 1.00 72.05 O ATOM 0 H GLY A 37 4.308 -8.608 -20.898 1.00 11.50 H new ATOM 0 HA2 GLY A 37 5.938 -6.938 -22.453 1.00 14.12 H new ATOM 0 HA3 GLY A 37 4.670 -6.441 -21.350 1.00 14.12 H new ATOM 557 N GLY A 38 6.794 -7.112 -19.334 1.00 20.05 N ATOM 558 CA GLY A 38 7.766 -6.652 -18.359 1.00 42.23 C ATOM 559 C GLY A 38 9.176 -6.625 -18.915 1.00 62.32 C ATOM 560 O GLY A 38 10.045 -5.927 -18.392 1.00 33.22 O ATOM 0 H GLY A 38 6.274 -7.946 -19.060 1.00 20.05 H new ATOM 0 HA2 GLY A 38 7.493 -5.652 -18.022 1.00 42.23 H new ATOM 0 HA3 GLY A 38 7.736 -7.303 -17.485 1.00 42.23 H new ATOM 564 N VAL A 39 9.406 -7.389 -19.979 1.00 31.25 N ATOM 565 CA VAL A 39 10.721 -7.451 -20.606 1.00 33.23 C ATOM 566 C VAL A 39 10.846 -6.420 -21.722 1.00 23.32 C ATOM 567 O VAL A 39 11.866 -5.741 -21.842 1.00 51.04 O ATOM 568 CB VAL A 39 11.003 -8.852 -21.181 1.00 54.22 C ATOM 569 CG1 VAL A 39 12.404 -8.916 -21.768 1.00 43.24 C ATOM 570 CG2 VAL A 39 10.815 -9.915 -20.110 1.00 24.23 C ATOM 0 H VAL A 39 8.699 -7.973 -20.424 1.00 31.25 H new ATOM 0 HA VAL A 39 11.453 -7.232 -19.829 1.00 33.23 H new ATOM 0 HB VAL A 39 10.290 -9.047 -21.982 1.00 54.22 H new ATOM 0 HG11 VAL A 39 12.585 -9.913 -22.169 1.00 43.24 H new ATOM 0 HG12 VAL A 39 12.498 -8.181 -22.567 1.00 43.24 H new ATOM 0 HG13 VAL A 39 13.135 -8.700 -20.989 1.00 43.24 H new ATOM 0 HG21 VAL A 39 11.018 -10.898 -20.534 1.00 24.23 H new ATOM 0 HG22 VAL A 39 11.502 -9.726 -19.285 1.00 24.23 H new ATOM 0 HG23 VAL A 39 9.789 -9.883 -19.742 1.00 24.23 H new ATOM 580 N VAL A 40 9.802 -6.308 -22.537 1.00 21.33 N ATOM 581 CA VAL A 40 9.794 -5.359 -23.643 1.00 43.31 C ATOM 582 C VAL A 40 8.370 -4.972 -24.025 1.00 50.30 C ATOM 583 O VAL A 40 7.484 -5.822 -24.101 1.00 33.52 O ATOM 584 CB VAL A 40 10.508 -5.933 -24.881 1.00 71.41 C ATOM 585 CG1 VAL A 40 9.789 -7.176 -25.383 1.00 20.40 C ATOM 586 CG2 VAL A 40 10.602 -4.883 -25.977 1.00 53.31 C ATOM 0 H VAL A 40 8.951 -6.863 -22.452 1.00 21.33 H new ATOM 0 HA VAL A 40 10.329 -4.473 -23.303 1.00 43.31 H new ATOM 0 HB VAL A 40 11.521 -6.218 -24.595 1.00 71.41 H new ATOM 0 HG11 VAL A 40 10.308 -7.568 -26.258 1.00 20.40 H new ATOM 0 HG12 VAL A 40 9.779 -7.932 -24.598 1.00 20.40 H new ATOM 0 HG13 VAL A 40 8.765 -6.920 -25.653 1.00 20.40 H new ATOM 0 HG21 VAL A 40 11.109 -5.306 -26.844 1.00 53.31 H new ATOM 0 HG22 VAL A 40 9.599 -4.565 -26.263 1.00 53.31 H new ATOM 0 HG23 VAL A 40 11.165 -4.024 -25.611 1.00 53.31 H new TER 596 VAL A 40