USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 317 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 14 HIS : no HD1:sc= -0.0912 X(o=-0.091,f=0.0043) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0104 USER MOD Single : A 13 HIS : no HD1:sc=-0.00151 X(o=-0.0015,f=-0.29) USER MOD Single : A 15 GLN : amide:sc= -0.0215 X(o=-0.022,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 143:sc= 0.0182 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.499 K(o=-0.5,f=-2.6!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -18.493 4.557 22.977 1.00 0.00 N ATOM 2 CA ASP A 1 -17.779 4.595 21.686 1.00 0.00 C ATOM 3 C ASP A 1 -17.049 5.927 21.534 1.00 0.00 C ATOM 4 O ASP A 1 -17.666 6.978 21.679 1.00 0.00 O ATOM 5 CB ASP A 1 -18.738 4.399 20.499 1.00 0.00 C ATOM 6 CG ASP A 1 -19.302 2.986 20.392 1.00 0.00 C ATOM 7 OD1 ASP A 1 -18.830 2.093 21.089 1.00 0.00 O ATOM 8 OD2 ASP A 1 -20.201 2.781 19.390 1.00 0.00 O ATOM 0 H1 ASP A 1 -18.988 3.647 23.073 1.00 0.00 H new ATOM 0 H2 ASP A 1 -17.811 4.664 23.754 1.00 0.00 H new ATOM 0 H3 ASP A 1 -19.185 5.333 23.014 1.00 0.00 H new ATOM 0 HA ASP A 1 -17.062 3.774 21.682 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -19.564 5.104 20.591 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -18.213 4.642 19.575 1.00 0.00 H new ATOM 16 N ALA A 2 -15.750 5.876 21.228 1.00 0.00 N ATOM 17 CA ALA A 2 -14.939 7.059 20.973 1.00 0.00 C ATOM 18 C ALA A 2 -13.825 6.704 19.989 1.00 0.00 C ATOM 19 O ALA A 2 -13.882 7.091 18.827 1.00 0.00 O ATOM 20 CB ALA A 2 -14.398 7.624 22.293 1.00 0.00 C ATOM 0 H ALA A 2 -15.231 5.001 21.151 1.00 0.00 H new ATOM 0 HA ALA A 2 -15.547 7.842 20.520 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.793 8.508 22.090 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -15.231 7.895 22.941 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -13.785 6.871 22.787 1.00 0.00 H new ATOM 26 N GLU A 3 -12.827 5.941 20.450 1.00 0.00 N ATOM 27 CA GLU A 3 -11.659 5.574 19.654 1.00 0.00 C ATOM 28 C GLU A 3 -11.221 4.123 19.876 1.00 0.00 C ATOM 29 O GLU A 3 -10.225 3.675 19.318 1.00 0.00 O ATOM 30 CB GLU A 3 -10.527 6.587 19.895 1.00 0.00 C ATOM 31 CG GLU A 3 -10.279 6.898 21.383 1.00 0.00 C ATOM 32 CD GLU A 3 -9.124 7.880 21.569 1.00 0.00 C ATOM 33 OE1 GLU A 3 -8.146 7.798 20.834 1.00 0.00 O ATOM 34 OE2 GLU A 3 -9.295 8.850 22.511 1.00 0.00 O ATOM 0 H GLU A 3 -12.811 5.559 21.396 1.00 0.00 H new ATOM 0 HA GLU A 3 -11.935 5.620 18.601 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -9.607 6.201 19.456 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -10.765 7.514 19.374 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -11.185 7.314 21.824 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -10.060 5.973 21.917 1.00 0.00 H new ATOM 42 N PHE A 4 -11.999 3.375 20.657 1.00 0.00 N ATOM 43 CA PHE A 4 -11.743 1.968 20.932 1.00 0.00 C ATOM 44 C PHE A 4 -12.131 1.108 19.732 1.00 0.00 C ATOM 45 O PHE A 4 -11.503 0.092 19.449 1.00 0.00 O ATOM 46 CB PHE A 4 -12.483 1.558 22.212 1.00 0.00 C ATOM 47 CG PHE A 4 -12.105 2.413 23.409 1.00 0.00 C ATOM 48 CD1 PHE A 4 -10.854 2.223 24.026 1.00 0.00 C ATOM 49 CD2 PHE A 4 -12.938 3.469 23.831 1.00 0.00 C ATOM 50 CE1 PHE A 4 -10.434 3.085 25.053 1.00 0.00 C ATOM 51 CE2 PHE A 4 -12.510 4.339 24.851 1.00 0.00 C ATOM 52 CZ PHE A 4 -11.257 4.149 25.460 1.00 0.00 C ATOM 0 H PHE A 4 -12.833 3.736 21.120 1.00 0.00 H new ATOM 0 HA PHE A 4 -10.677 1.810 21.096 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.558 1.630 22.044 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -12.265 0.513 22.434 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -10.215 1.412 23.709 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -13.905 3.610 23.371 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -9.478 2.930 25.530 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -13.145 5.154 25.166 1.00 0.00 H new ATOM 0 HZ PHE A 4 -10.927 4.820 26.240 1.00 0.00 H new ATOM 62 N ARG A 5 -13.177 1.538 19.027 1.00 0.00 N ATOM 63 CA ARG A 5 -13.685 0.870 17.839 1.00 0.00 C ATOM 64 C ARG A 5 -12.779 1.131 16.636 1.00 0.00 C ATOM 65 O ARG A 5 -12.306 0.195 15.994 1.00 0.00 O ATOM 66 CB ARG A 5 -15.117 1.339 17.543 1.00 0.00 C ATOM 67 CG ARG A 5 -16.163 0.663 18.439 1.00 0.00 C ATOM 68 CD ARG A 5 -16.283 -0.837 18.126 1.00 0.00 C ATOM 69 NE ARG A 5 -17.648 -1.332 18.353 1.00 0.00 N ATOM 70 CZ ARG A 5 -18.682 -1.123 17.523 1.00 0.00 C ATOM 71 NH1 ARG A 5 -18.528 -0.375 16.425 1.00 0.00 N ATOM 72 NH2 ARG A 5 -19.872 -1.666 17.798 1.00 0.00 N ATOM 0 H ARG A 5 -13.702 2.377 19.274 1.00 0.00 H new ATOM 0 HA ARG A 5 -13.696 -0.204 18.026 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -15.175 2.419 17.676 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -15.353 1.134 16.499 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -15.889 0.797 19.486 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -17.131 1.144 18.298 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.999 -1.016 17.089 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.585 -1.396 18.749 1.00 0.00 H new ATOM 0 HE ARG A 5 -17.822 -1.872 19.201 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -17.621 0.041 16.214 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -19.318 -0.220 15.798 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -19.991 -2.236 18.635 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -20.661 -1.510 17.171 1.00 0.00 H new ATOM 86 N HIS A 6 -12.568 2.407 16.301 1.00 0.00 N ATOM 87 CA HIS A 6 -11.902 2.823 15.070 1.00 0.00 C ATOM 88 C HIS A 6 -10.382 2.666 15.169 1.00 0.00 C ATOM 89 O HIS A 6 -9.644 3.631 14.989 1.00 0.00 O ATOM 90 CB HIS A 6 -12.292 4.270 14.739 1.00 0.00 C ATOM 91 CG HIS A 6 -13.749 4.441 14.389 1.00 0.00 C ATOM 92 ND1 HIS A 6 -14.260 4.531 13.108 1.00 0.00 N ATOM 93 CD2 HIS A 6 -14.788 4.555 15.272 1.00 0.00 C ATOM 94 CE1 HIS A 6 -15.591 4.694 13.211 1.00 0.00 C ATOM 95 NE2 HIS A 6 -15.932 4.709 14.514 1.00 0.00 N ATOM 0 H HIS A 6 -12.860 3.189 16.888 1.00 0.00 H new ATOM 0 HA HIS A 6 -12.233 2.173 14.260 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -12.056 4.905 15.593 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -11.684 4.619 13.905 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -14.726 4.530 16.350 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -16.276 4.796 12.382 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -16.878 4.816 14.880 1.00 0.00 H new ATOM 104 N ASP A 7 -9.921 1.441 15.430 1.00 0.00 N ATOM 105 CA ASP A 7 -8.515 1.094 15.512 1.00 0.00 C ATOM 106 C ASP A 7 -8.074 0.412 14.222 1.00 0.00 C ATOM 107 O ASP A 7 -7.204 0.916 13.521 1.00 0.00 O ATOM 108 CB ASP A 7 -8.262 0.208 16.739 1.00 0.00 C ATOM 109 CG ASP A 7 -6.831 -0.322 16.737 1.00 0.00 C ATOM 110 OD1 ASP A 7 -5.916 0.459 16.499 1.00 0.00 O ATOM 111 OD2 ASP A 7 -6.698 -1.677 16.696 1.00 0.00 O ATOM 0 H ASP A 7 -10.539 0.646 15.594 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.921 2.000 15.631 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -8.442 0.780 17.650 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -8.964 -0.626 16.742 1.00 0.00 H new ATOM 117 N SER A 8 -8.682 -0.725 13.882 1.00 0.00 N ATOM 118 CA SER A 8 -8.334 -1.479 12.686 1.00 0.00 C ATOM 119 C SER A 8 -8.387 -0.583 11.446 1.00 0.00 C ATOM 120 O SER A 8 -7.426 -0.509 10.688 1.00 0.00 O ATOM 121 CB SER A 8 -9.294 -2.663 12.568 1.00 0.00 C ATOM 122 OG SER A 8 -10.609 -2.211 12.845 1.00 0.00 O ATOM 0 H SER A 8 -9.431 -1.146 14.432 1.00 0.00 H new ATOM 0 HA SER A 8 -7.312 -1.852 12.761 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.245 -3.091 11.567 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.010 -3.451 13.266 1.00 0.00 H new ATOM 0 HG SER A 8 -11.235 -2.961 12.771 1.00 0.00 H new ATOM 128 N GLY A 9 -9.500 0.129 11.260 1.00 0.00 N ATOM 129 CA GLY A 9 -9.682 1.039 10.133 1.00 0.00 C ATOM 130 C GLY A 9 -8.715 2.229 10.135 1.00 0.00 C ATOM 131 O GLY A 9 -8.589 2.897 9.112 1.00 0.00 O ATOM 0 H GLY A 9 -10.301 0.089 11.890 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.556 0.482 9.205 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.705 1.414 10.143 1.00 0.00 H new ATOM 135 N TYR A 10 -8.031 2.508 11.251 1.00 0.00 N ATOM 136 CA TYR A 10 -6.962 3.493 11.301 1.00 0.00 C ATOM 137 C TYR A 10 -5.652 2.812 10.894 1.00 0.00 C ATOM 138 O TYR A 10 -4.966 3.236 9.965 1.00 0.00 O ATOM 139 CB TYR A 10 -6.897 4.090 12.715 1.00 0.00 C ATOM 140 CG TYR A 10 -5.820 5.135 12.925 1.00 0.00 C ATOM 141 CD1 TYR A 10 -5.920 6.386 12.290 1.00 0.00 C ATOM 142 CD2 TYR A 10 -4.768 4.892 13.829 1.00 0.00 C ATOM 143 CE1 TYR A 10 -5.006 7.408 12.598 1.00 0.00 C ATOM 144 CE2 TYR A 10 -3.856 5.915 14.137 1.00 0.00 C ATOM 145 CZ TYR A 10 -4.013 7.189 13.568 1.00 0.00 C ATOM 146 OH TYR A 10 -3.152 8.190 13.909 1.00 0.00 O ATOM 0 H TYR A 10 -8.210 2.051 12.145 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.144 4.313 10.607 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.864 4.536 12.949 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.739 3.280 13.427 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.701 6.561 11.564 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.662 3.919 14.286 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.067 8.359 12.091 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.035 5.722 14.811 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.531 7.868 14.595 1.00 0.00 H new ATOM 156 N GLU A 11 -5.328 1.723 11.593 1.00 0.00 N ATOM 157 CA GLU A 11 -4.104 0.961 11.432 1.00 0.00 C ATOM 158 C GLU A 11 -3.960 0.352 10.036 1.00 0.00 C ATOM 159 O GLU A 11 -2.830 0.161 9.593 1.00 0.00 O ATOM 160 CB GLU A 11 -4.051 -0.135 12.505 1.00 0.00 C ATOM 161 CG GLU A 11 -3.883 0.434 13.923 1.00 0.00 C ATOM 162 CD GLU A 11 -2.445 0.843 14.215 1.00 0.00 C ATOM 163 OE1 GLU A 11 -1.687 0.036 14.741 1.00 0.00 O ATOM 164 OE2 GLU A 11 -2.038 2.043 13.723 1.00 0.00 O ATOM 0 H GLU A 11 -5.940 1.339 12.313 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.267 1.648 11.552 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -4.966 -0.726 12.461 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.224 -0.811 12.288 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.536 1.298 14.045 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.201 -0.312 14.651 1.00 0.00 H new ATOM 172 N VAL A 12 -5.075 0.019 9.369 1.00 0.00 N ATOM 173 CA VAL A 12 -5.085 -0.666 8.081 1.00 0.00 C ATOM 174 C VAL A 12 -4.060 -0.066 7.143 1.00 0.00 C ATOM 175 O VAL A 12 -2.973 -0.601 6.991 1.00 0.00 O ATOM 176 CB VAL A 12 -6.496 -0.736 7.456 1.00 0.00 C ATOM 177 CG1 VAL A 12 -7.260 0.587 7.320 1.00 0.00 C ATOM 178 CG2 VAL A 12 -6.468 -1.438 6.090 1.00 0.00 C ATOM 0 H VAL A 12 -6.010 0.225 9.722 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.796 -1.702 8.260 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.053 -1.315 8.193 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.234 0.400 6.868 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.397 1.031 8.306 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.693 1.272 6.689 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.476 -1.471 5.677 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.816 -0.888 5.412 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.092 -2.454 6.211 1.00 0.00 H new ATOM 188 N HIS A 13 -4.409 1.048 6.521 1.00 0.00 N ATOM 189 CA HIS A 13 -3.605 1.689 5.504 1.00 0.00 C ATOM 190 C HIS A 13 -2.238 2.057 6.050 1.00 0.00 C ATOM 191 O HIS A 13 -1.253 1.890 5.340 1.00 0.00 O ATOM 192 CB HIS A 13 -4.292 2.935 4.986 1.00 0.00 C ATOM 193 CG HIS A 13 -5.525 2.680 4.156 1.00 0.00 C ATOM 194 ND1 HIS A 13 -6.837 2.899 4.539 1.00 0.00 N ATOM 195 CD2 HIS A 13 -5.531 2.221 2.868 1.00 0.00 C ATOM 196 CE1 HIS A 13 -7.627 2.547 3.507 1.00 0.00 C ATOM 197 NE2 HIS A 13 -6.854 2.139 2.482 1.00 0.00 N ATOM 0 H HIS A 13 -5.281 1.540 6.717 1.00 0.00 H new ATOM 0 HA HIS A 13 -3.481 0.981 4.684 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.566 3.561 5.835 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.580 3.503 4.388 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -4.668 1.971 2.269 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.706 2.586 3.502 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -7.190 1.822 1.572 1.00 0.00 H new ATOM 206 N HIS A 14 -2.174 2.535 7.300 1.00 0.00 N ATOM 207 CA HIS A 14 -0.902 2.796 7.959 1.00 0.00 C ATOM 208 C HIS A 14 0.069 1.633 7.721 1.00 0.00 C ATOM 209 O HIS A 14 1.256 1.873 7.508 1.00 0.00 O ATOM 210 CB HIS A 14 -1.088 3.044 9.465 1.00 0.00 C ATOM 211 CG HIS A 14 -1.621 4.398 9.869 1.00 0.00 C ATOM 212 ND1 HIS A 14 -1.437 4.970 11.114 1.00 0.00 N ATOM 213 CD2 HIS A 14 -2.276 5.304 9.080 1.00 0.00 C ATOM 214 CE1 HIS A 14 -1.945 6.212 11.074 1.00 0.00 C ATOM 215 NE2 HIS A 14 -2.471 6.432 9.855 1.00 0.00 N ATOM 0 H HIS A 14 -2.993 2.747 7.870 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.480 3.702 7.525 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.764 2.282 9.854 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -0.126 2.897 9.955 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.581 5.165 8.053 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.933 6.921 11.889 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -2.936 7.288 9.553 1.00 0.00 H new ATOM 224 N GLN A 15 -0.438 0.391 7.719 1.00 0.00 N ATOM 225 CA GLN A 15 0.342 -0.796 7.432 1.00 0.00 C ATOM 226 C GLN A 15 0.215 -1.296 5.994 1.00 0.00 C ATOM 227 O GLN A 15 1.246 -1.481 5.357 1.00 0.00 O ATOM 228 CB GLN A 15 0.038 -1.869 8.477 1.00 0.00 C ATOM 229 CG GLN A 15 1.093 -2.981 8.452 1.00 0.00 C ATOM 230 CD GLN A 15 0.699 -4.132 9.367 1.00 0.00 C ATOM 231 OE1 GLN A 15 1.396 -4.445 10.325 1.00 0.00 O ATOM 232 NE2 GLN A 15 -0.428 -4.774 9.075 1.00 0.00 N ATOM 0 H GLN A 15 -1.418 0.193 7.921 1.00 0.00 H new ATOM 0 HA GLN A 15 1.395 -0.526 7.508 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.006 -1.417 9.468 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.948 -2.295 8.289 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.215 -3.348 7.433 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.057 -2.579 8.763 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.984 -4.487 8.270 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.736 -5.553 9.656 1.00 0.00 H new ATOM 241 N LYS A 16 -0.989 -1.520 5.455 1.00 0.00 N ATOM 242 CA LYS A 16 -1.248 -1.784 4.046 1.00 0.00 C ATOM 243 C LYS A 16 -0.330 -0.961 3.137 1.00 0.00 C ATOM 244 O LYS A 16 0.125 -1.479 2.123 1.00 0.00 O ATOM 245 CB LYS A 16 -2.758 -1.618 3.738 1.00 0.00 C ATOM 246 CG LYS A 16 -3.145 -0.697 2.567 1.00 0.00 C ATOM 247 CD LYS A 16 -2.933 -1.357 1.199 1.00 0.00 C ATOM 248 CE LYS A 16 -4.168 -2.153 0.765 1.00 0.00 C ATOM 249 NZ LYS A 16 -3.922 -2.865 -0.501 1.00 0.00 N ATOM 0 H LYS A 16 -1.840 -1.521 6.017 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.000 -2.822 3.826 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.172 -2.607 3.540 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.246 -1.242 4.637 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.191 -0.408 2.668 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.555 0.218 2.620 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.711 -0.592 0.455 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.068 -2.019 1.243 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.435 -2.869 1.542 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.016 -1.479 0.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.395 -3.791 -0.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.298 -2.305 -1.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.899 -3.002 -0.629 1.00 0.00 H new ATOM 263 N LEU A 17 -0.024 0.293 3.486 1.00 0.00 N ATOM 264 CA LEU A 17 0.800 1.123 2.625 1.00 0.00 C ATOM 265 C LEU A 17 2.198 0.517 2.565 1.00 0.00 C ATOM 266 O LEU A 17 2.727 0.244 1.487 1.00 0.00 O ATOM 267 CB LEU A 17 0.796 2.584 3.108 1.00 0.00 C ATOM 268 CG LEU A 17 -0.465 3.341 2.648 1.00 0.00 C ATOM 269 CD1 LEU A 17 -0.655 4.621 3.472 1.00 0.00 C ATOM 270 CD2 LEU A 17 -0.376 3.739 1.166 1.00 0.00 C ATOM 0 H LEU A 17 -0.333 0.743 4.347 1.00 0.00 H new ATOM 0 HA LEU A 17 0.395 1.146 1.613 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.855 2.606 4.196 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.683 3.093 2.730 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.309 2.666 2.792 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.550 5.142 3.133 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.762 4.363 4.526 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.212 5.268 3.344 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.283 4.271 0.877 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.488 4.386 1.014 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.270 2.843 0.554 1.00 0.00 H new ATOM 282 N VAL A 18 2.757 0.245 3.742 1.00 0.00 N ATOM 283 CA VAL A 18 4.057 -0.380 3.870 1.00 0.00 C ATOM 284 C VAL A 18 4.039 -1.768 3.225 1.00 0.00 C ATOM 285 O VAL A 18 4.854 -2.060 2.357 1.00 0.00 O ATOM 286 CB VAL A 18 4.511 -0.402 5.337 1.00 0.00 C ATOM 287 CG1 VAL A 18 5.792 -1.226 5.529 1.00 0.00 C ATOM 288 CG2 VAL A 18 4.755 1.025 5.848 1.00 0.00 C ATOM 0 H VAL A 18 2.312 0.456 4.635 1.00 0.00 H new ATOM 0 HA VAL A 18 4.798 0.211 3.332 1.00 0.00 H new ATOM 0 HB VAL A 18 3.709 -0.870 5.908 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.078 -1.215 6.581 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.614 -2.254 5.212 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.595 -0.795 4.931 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.076 0.989 6.889 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.530 1.500 5.246 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.833 1.601 5.772 1.00 0.00 H new ATOM 298 N PHE A 19 3.109 -2.622 3.650 1.00 0.00 N ATOM 299 CA PHE A 19 2.950 -3.993 3.182 1.00 0.00 C ATOM 300 C PHE A 19 2.859 -4.060 1.655 1.00 0.00 C ATOM 301 O PHE A 19 3.601 -4.803 1.016 1.00 0.00 O ATOM 302 CB PHE A 19 1.708 -4.600 3.845 1.00 0.00 C ATOM 303 CG PHE A 19 1.234 -5.899 3.225 1.00 0.00 C ATOM 304 CD1 PHE A 19 1.938 -7.093 3.469 1.00 0.00 C ATOM 305 CD2 PHE A 19 0.141 -5.901 2.337 1.00 0.00 C ATOM 306 CE1 PHE A 19 1.536 -8.287 2.846 1.00 0.00 C ATOM 307 CE2 PHE A 19 -0.257 -7.094 1.712 1.00 0.00 C ATOM 308 CZ PHE A 19 0.439 -8.288 1.968 1.00 0.00 C ATOM 0 H PHE A 19 2.420 -2.365 4.357 1.00 0.00 H new ATOM 0 HA PHE A 19 3.829 -4.572 3.464 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.923 -4.773 4.900 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.897 -3.874 3.800 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.788 -7.092 4.135 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.392 -4.983 2.136 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.071 -9.205 3.042 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.098 -7.094 1.034 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.131 -9.206 1.490 1.00 0.00 H new ATOM 318 N PHE A 20 1.946 -3.292 1.059 1.00 0.00 N ATOM 319 CA PHE A 20 1.748 -3.307 -0.379 1.00 0.00 C ATOM 320 C PHE A 20 3.014 -2.830 -1.074 1.00 0.00 C ATOM 321 O PHE A 20 3.489 -3.461 -2.016 1.00 0.00 O ATOM 322 CB PHE A 20 0.557 -2.431 -0.776 1.00 0.00 C ATOM 323 CG PHE A 20 -0.069 -2.813 -2.100 1.00 0.00 C ATOM 324 CD1 PHE A 20 -0.914 -3.938 -2.169 1.00 0.00 C ATOM 325 CD2 PHE A 20 0.182 -2.055 -3.258 1.00 0.00 C ATOM 326 CE1 PHE A 20 -1.525 -4.288 -3.384 1.00 0.00 C ATOM 327 CE2 PHE A 20 -0.429 -2.407 -4.474 1.00 0.00 C ATOM 328 CZ PHE A 20 -1.286 -3.520 -4.537 1.00 0.00 C ATOM 0 H PHE A 20 1.331 -2.650 1.560 1.00 0.00 H new ATOM 0 HA PHE A 20 1.531 -4.328 -0.692 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.202 -2.490 0.004 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.883 -1.392 -0.825 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -1.092 -4.533 -1.285 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.844 -1.203 -3.213 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.178 -5.147 -3.433 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.240 -1.821 -5.362 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.760 -3.785 -5.470 1.00 0.00 H new ATOM 338 N ALA A 21 3.575 -1.717 -0.592 1.00 0.00 N ATOM 339 CA ALA A 21 4.801 -1.192 -1.160 1.00 0.00 C ATOM 340 C ALA A 21 5.929 -2.214 -1.064 1.00 0.00 C ATOM 341 O ALA A 21 6.729 -2.318 -1.983 1.00 0.00 O ATOM 342 CB ALA A 21 5.209 0.085 -0.424 1.00 0.00 C ATOM 0 H ALA A 21 3.197 -1.173 0.183 1.00 0.00 H new ATOM 0 HA ALA A 21 4.620 -0.970 -2.212 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.131 0.475 -0.855 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.419 0.830 -0.522 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.368 -0.138 0.631 1.00 0.00 H new ATOM 348 N GLU A 22 5.999 -2.972 0.032 1.00 0.00 N ATOM 349 CA GLU A 22 6.920 -4.085 0.187 1.00 0.00 C ATOM 350 C GLU A 22 6.676 -5.118 -0.899 1.00 0.00 C ATOM 351 O GLU A 22 7.594 -5.523 -1.605 1.00 0.00 O ATOM 352 CB GLU A 22 6.736 -4.719 1.580 1.00 0.00 C ATOM 353 CG GLU A 22 7.876 -4.423 2.555 1.00 0.00 C ATOM 354 CD GLU A 22 9.104 -5.281 2.287 1.00 0.00 C ATOM 355 OE1 GLU A 22 8.980 -6.501 2.261 1.00 0.00 O ATOM 356 OE2 GLU A 22 10.300 -4.652 2.407 1.00 0.00 O ATOM 0 H GLU A 22 5.404 -2.822 0.847 1.00 0.00 H new ATOM 0 HA GLU A 22 7.943 -3.721 0.095 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.801 -4.360 2.011 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.640 -5.799 1.466 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.149 -3.370 2.483 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.532 -4.594 3.575 1.00 0.00 H new ATOM 364 N ASP A 23 5.424 -5.549 -1.007 1.00 0.00 N ATOM 365 CA ASP A 23 5.016 -6.579 -1.946 1.00 0.00 C ATOM 366 C ASP A 23 5.446 -6.206 -3.363 1.00 0.00 C ATOM 367 O ASP A 23 6.046 -7.014 -4.065 1.00 0.00 O ATOM 368 CB ASP A 23 3.500 -6.791 -1.857 1.00 0.00 C ATOM 369 CG ASP A 23 3.074 -8.008 -2.662 1.00 0.00 C ATOM 370 OD1 ASP A 23 2.842 -7.877 -3.859 1.00 0.00 O ATOM 371 OD2 ASP A 23 2.830 -9.142 -1.948 1.00 0.00 O ATOM 0 H ASP A 23 4.659 -5.187 -0.438 1.00 0.00 H new ATOM 0 HA ASP A 23 5.507 -7.518 -1.689 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.207 -6.919 -0.815 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.983 -5.906 -2.227 1.00 0.00 H new ATOM 377 N VAL A 24 5.159 -4.968 -3.762 1.00 0.00 N ATOM 378 CA VAL A 24 5.574 -4.430 -5.047 1.00 0.00 C ATOM 379 C VAL A 24 7.094 -4.290 -5.119 1.00 0.00 C ATOM 380 O VAL A 24 7.730 -4.705 -6.087 1.00 0.00 O ATOM 381 CB VAL A 24 4.844 -3.099 -5.300 1.00 0.00 C ATOM 382 CG1 VAL A 24 5.397 -2.397 -6.545 1.00 0.00 C ATOM 383 CG2 VAL A 24 3.336 -3.338 -5.468 1.00 0.00 C ATOM 0 H VAL A 24 4.627 -4.308 -3.194 1.00 0.00 H new ATOM 0 HA VAL A 24 5.297 -5.123 -5.842 1.00 0.00 H new ATOM 0 HB VAL A 24 5.011 -2.457 -4.435 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.864 -1.459 -6.701 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.458 -2.192 -6.406 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.263 -3.040 -7.415 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.834 -2.387 -5.646 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.165 -4.003 -6.315 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.937 -3.795 -4.562 1.00 0.00 H new ATOM 393 N GLY A 25 7.667 -3.672 -4.093 1.00 0.00 N ATOM 394 CA GLY A 25 9.062 -3.277 -4.031 1.00 0.00 C ATOM 395 C GLY A 25 9.941 -4.497 -4.241 1.00 0.00 C ATOM 396 O GLY A 25 10.753 -4.540 -5.164 1.00 0.00 O ATOM 0 H GLY A 25 7.149 -3.424 -3.250 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.273 -2.527 -4.793 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.280 -2.820 -3.066 1.00 0.00 H new ATOM 400 N SER A 26 9.713 -5.536 -3.439 1.00 0.00 N ATOM 401 CA SER A 26 10.423 -6.794 -3.545 1.00 0.00 C ATOM 402 C SER A 26 9.845 -7.688 -4.643 1.00 0.00 C ATOM 403 O SER A 26 9.930 -8.910 -4.546 1.00 0.00 O ATOM 404 CB SER A 26 10.410 -7.484 -2.178 1.00 0.00 C ATOM 405 OG SER A 26 10.872 -6.591 -1.179 1.00 0.00 O ATOM 0 H SER A 26 9.020 -5.520 -2.691 1.00 0.00 H new ATOM 0 HA SER A 26 11.455 -6.598 -3.837 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.400 -7.818 -1.940 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.042 -8.372 -2.204 1.00 0.00 H new ATOM 0 HG SER A 26 10.859 -7.040 -0.308 1.00 0.00 H new ATOM 411 N ASN A 27 9.286 -7.087 -5.696 1.00 0.00 N ATOM 412 CA ASN A 27 8.762 -7.790 -6.853 1.00 0.00 C ATOM 413 C ASN A 27 8.736 -6.864 -8.074 1.00 0.00 C ATOM 414 O ASN A 27 7.900 -6.999 -8.968 1.00 0.00 O ATOM 415 CB ASN A 27 7.380 -8.361 -6.513 1.00 0.00 C ATOM 416 CG ASN A 27 6.942 -9.450 -7.481 1.00 0.00 C ATOM 417 OD1 ASN A 27 7.749 -10.014 -8.213 1.00 0.00 O ATOM 418 ND2 ASN A 27 5.652 -9.774 -7.480 1.00 0.00 N ATOM 0 H ASN A 27 9.186 -6.074 -5.762 1.00 0.00 H new ATOM 0 HA ASN A 27 9.412 -8.626 -7.112 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.397 -8.765 -5.501 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.646 -7.555 -6.522 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.310 -10.509 -8.099 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.004 -9.287 -6.860 1.00 0.00 H new ATOM 425 N LYS A 28 9.702 -5.941 -8.144 1.00 0.00 N ATOM 426 CA LYS A 28 9.855 -5.015 -9.254 1.00 0.00 C ATOM 427 C LYS A 28 10.034 -5.788 -10.549 1.00 0.00 C ATOM 428 O LYS A 28 9.467 -5.425 -11.570 1.00 0.00 O ATOM 429 CB LYS A 28 11.029 -4.044 -9.053 1.00 0.00 C ATOM 430 CG LYS A 28 10.597 -2.732 -8.383 1.00 0.00 C ATOM 431 CD LYS A 28 11.669 -1.642 -8.571 1.00 0.00 C ATOM 432 CE LYS A 28 11.037 -0.337 -9.076 1.00 0.00 C ATOM 433 NZ LYS A 28 12.058 0.673 -9.405 1.00 0.00 N ATOM 0 H LYS A 28 10.406 -5.821 -7.416 1.00 0.00 H new ATOM 0 HA LYS A 28 8.947 -4.414 -9.303 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.794 -4.525 -8.444 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.483 -3.823 -10.019 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.652 -2.396 -8.808 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.426 -2.901 -7.320 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.180 -1.462 -7.625 1.00 0.00 H new ATOM 0 HD3 LYS A 28 12.422 -1.985 -9.280 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.432 -0.544 -9.959 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.365 0.060 -8.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.593 1.540 -9.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.619 0.889 -8.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.684 0.304 -10.149 1.00 0.00 H new ATOM 447 N GLY A 29 10.790 -6.881 -10.480 1.00 0.00 N ATOM 448 CA GLY A 29 10.958 -7.825 -11.574 1.00 0.00 C ATOM 449 C GLY A 29 9.625 -8.200 -12.230 1.00 0.00 C ATOM 450 O GLY A 29 9.589 -8.458 -13.430 1.00 0.00 O ATOM 0 H GLY A 29 11.313 -7.138 -9.643 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.621 -7.394 -12.324 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.443 -8.727 -11.201 1.00 0.00 H new ATOM 454 N ALA A 30 8.536 -8.220 -11.451 1.00 0.00 N ATOM 455 CA ALA A 30 7.200 -8.500 -11.952 1.00 0.00 C ATOM 456 C ALA A 30 6.466 -7.198 -12.276 1.00 0.00 C ATOM 457 O ALA A 30 5.980 -7.012 -13.392 1.00 0.00 O ATOM 458 CB ALA A 30 6.432 -9.342 -10.935 1.00 0.00 C ATOM 0 H ALA A 30 8.566 -8.040 -10.448 1.00 0.00 H new ATOM 0 HA ALA A 30 7.274 -9.071 -12.878 1.00 0.00 H new ATOM 0 HB1 ALA A 30 5.432 -9.549 -11.315 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.959 -10.282 -10.769 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.357 -8.797 -9.994 1.00 0.00 H new ATOM 464 N ILE A 31 6.384 -6.280 -11.304 1.00 0.00 N ATOM 465 CA ILE A 31 5.631 -5.035 -11.458 1.00 0.00 C ATOM 466 C ILE A 31 6.218 -4.116 -12.544 1.00 0.00 C ATOM 467 O ILE A 31 5.575 -3.164 -12.990 1.00 0.00 O ATOM 468 CB ILE A 31 5.351 -4.379 -10.087 1.00 0.00 C ATOM 469 CG1 ILE A 31 4.197 -5.098 -9.356 1.00 0.00 C ATOM 470 CG2 ILE A 31 4.918 -2.916 -10.246 1.00 0.00 C ATOM 471 CD1 ILE A 31 4.550 -6.479 -8.803 1.00 0.00 C ATOM 0 H ILE A 31 6.836 -6.381 -10.395 1.00 0.00 H new ATOM 0 HA ILE A 31 4.643 -5.271 -11.854 1.00 0.00 H new ATOM 0 HB ILE A 31 6.280 -4.448 -9.521 1.00 0.00 H new ATOM 0 HG12 ILE A 31 3.859 -4.468 -8.533 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.358 -5.201 -10.044 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.729 -2.484 -9.263 1.00 0.00 H new ATOM 0 HG22 ILE A 31 5.709 -2.354 -10.743 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.008 -2.869 -10.844 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.678 -6.906 -8.307 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.858 -7.131 -9.621 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.366 -6.386 -8.086 1.00 0.00 H new ATOM 483 N ILE A 32 7.410 -4.458 -13.024 1.00 0.00 N ATOM 484 CA ILE A 32 8.081 -3.937 -14.206 1.00 0.00 C ATOM 485 C ILE A 32 7.100 -3.523 -15.307 1.00 0.00 C ATOM 486 O ILE A 32 7.286 -2.474 -15.912 1.00 0.00 O ATOM 487 CB ILE A 32 9.163 -4.936 -14.686 1.00 0.00 C ATOM 488 CG1 ILE A 32 10.542 -4.293 -14.462 1.00 0.00 C ATOM 489 CG2 ILE A 32 9.002 -5.407 -16.142 1.00 0.00 C ATOM 490 CD1 ILE A 32 11.716 -5.181 -14.884 1.00 0.00 C ATOM 0 H ILE A 32 7.976 -5.165 -12.556 1.00 0.00 H new ATOM 0 HA ILE A 32 8.589 -3.012 -13.933 1.00 0.00 H new ATOM 0 HB ILE A 32 9.051 -5.846 -14.096 1.00 0.00 H new ATOM 0 HG12 ILE A 32 10.590 -3.356 -15.017 1.00 0.00 H new ATOM 0 HG13 ILE A 32 10.649 -4.044 -13.406 1.00 0.00 H new ATOM 0 HG21 ILE A 32 9.803 -6.103 -16.390 1.00 0.00 H new ATOM 0 HG22 ILE A 32 8.039 -5.905 -16.259 1.00 0.00 H new ATOM 0 HG23 ILE A 32 9.049 -4.547 -16.810 1.00 0.00 H new ATOM 0 HD11 ILE A 32 12.654 -4.658 -14.695 1.00 0.00 H new ATOM 0 HD12 ILE A 32 11.695 -6.108 -14.311 1.00 0.00 H new ATOM 0 HD13 ILE A 32 11.636 -5.410 -15.947 1.00 0.00 H new ATOM 502 N GLY A 33 6.048 -4.311 -15.556 1.00 0.00 N ATOM 503 CA GLY A 33 5.001 -3.945 -16.503 1.00 0.00 C ATOM 504 C GLY A 33 4.509 -2.508 -16.291 1.00 0.00 C ATOM 505 O GLY A 33 4.512 -1.697 -17.216 1.00 0.00 O ATOM 0 H GLY A 33 5.903 -5.215 -15.107 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.379 -4.052 -17.520 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.163 -4.634 -16.400 1.00 0.00 H new ATOM 509 N LEU A 34 4.104 -2.173 -15.064 1.00 0.00 N ATOM 510 CA LEU A 34 3.613 -0.871 -14.697 1.00 0.00 C ATOM 511 C LEU A 34 4.734 0.139 -14.768 1.00 0.00 C ATOM 512 O LEU A 34 4.540 1.250 -15.247 1.00 0.00 O ATOM 513 CB LEU A 34 2.907 -0.967 -13.332 1.00 0.00 C ATOM 514 CG LEU A 34 3.481 -0.201 -12.121 1.00 0.00 C ATOM 515 CD1 LEU A 34 3.563 1.329 -12.269 1.00 0.00 C ATOM 516 CD2 LEU A 34 2.573 -0.464 -10.910 1.00 0.00 C ATOM 0 H LEU A 34 4.115 -2.831 -14.284 1.00 0.00 H new ATOM 0 HA LEU A 34 2.861 -0.512 -15.400 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.879 -0.632 -13.472 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.864 -2.022 -13.060 1.00 0.00 H new ATOM 0 HG LEU A 34 4.502 -0.568 -12.017 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.981 1.761 -11.359 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.202 1.579 -13.116 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.564 1.732 -12.437 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.961 0.069 -10.042 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.564 -0.115 -11.129 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.549 -1.533 -10.699 1.00 0.00 H new ATOM 528 N MET A 35 5.912 -0.262 -14.307 1.00 0.00 N ATOM 529 CA MET A 35 7.083 0.596 -14.307 1.00 0.00 C ATOM 530 C MET A 35 7.327 1.111 -15.730 1.00 0.00 C ATOM 531 O MET A 35 7.407 2.315 -15.961 1.00 0.00 O ATOM 532 CB MET A 35 8.287 -0.161 -13.724 1.00 0.00 C ATOM 533 CG MET A 35 9.223 0.790 -12.973 1.00 0.00 C ATOM 534 SD MET A 35 8.557 1.382 -11.381 1.00 0.00 S ATOM 535 CE MET A 35 8.687 3.171 -11.636 1.00 0.00 C ATOM 0 H MET A 35 6.079 -1.192 -13.923 1.00 0.00 H new ATOM 0 HA MET A 35 6.925 1.465 -13.669 1.00 0.00 H new ATOM 0 HB2 MET A 35 7.938 -0.942 -13.048 1.00 0.00 H new ATOM 0 HB3 MET A 35 8.833 -0.656 -14.527 1.00 0.00 H new ATOM 0 HG2 MET A 35 10.171 0.283 -12.793 1.00 0.00 H new ATOM 0 HG3 MET A 35 9.437 1.650 -13.608 1.00 0.00 H new ATOM 0 HE1 MET A 35 8.320 3.692 -10.752 1.00 0.00 H new ATOM 0 HE2 MET A 35 9.729 3.439 -11.808 1.00 0.00 H new ATOM 0 HE3 MET A 35 8.090 3.459 -12.501 1.00 0.00 H new ATOM 545 N VAL A 36 7.364 0.196 -16.698 1.00 0.00 N ATOM 546 CA VAL A 36 7.510 0.528 -18.108 1.00 0.00 C ATOM 547 C VAL A 36 6.291 1.332 -18.576 1.00 0.00 C ATOM 548 O VAL A 36 6.427 2.363 -19.240 1.00 0.00 O ATOM 549 CB VAL A 36 7.749 -0.745 -18.929 1.00 0.00 C ATOM 550 CG1 VAL A 36 7.783 -0.459 -20.437 1.00 0.00 C ATOM 551 CG2 VAL A 36 9.076 -1.412 -18.536 1.00 0.00 C ATOM 0 H VAL A 36 7.292 -0.806 -16.520 1.00 0.00 H new ATOM 0 HA VAL A 36 8.385 1.160 -18.259 1.00 0.00 H new ATOM 0 HB VAL A 36 6.914 -1.411 -18.710 1.00 0.00 H new ATOM 0 HG11 VAL A 36 7.955 -1.389 -20.980 1.00 0.00 H new ATOM 0 HG12 VAL A 36 6.831 -0.028 -20.747 1.00 0.00 H new ATOM 0 HG13 VAL A 36 8.588 0.243 -20.656 1.00 0.00 H new ATOM 0 HG21 VAL A 36 9.221 -2.312 -19.133 1.00 0.00 H new ATOM 0 HG22 VAL A 36 9.899 -0.720 -18.717 1.00 0.00 H new ATOM 0 HG23 VAL A 36 9.051 -1.677 -17.479 1.00 0.00 H new ATOM 561 N GLY A 37 5.095 0.883 -18.184 1.00 0.00 N ATOM 562 CA GLY A 37 3.828 1.505 -18.534 1.00 0.00 C ATOM 563 C GLY A 37 3.766 2.957 -18.067 1.00 0.00 C ATOM 564 O GLY A 37 3.077 3.772 -18.671 1.00 0.00 O ATOM 0 H GLY A 37 4.985 0.055 -17.599 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.688 1.463 -19.614 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.010 0.943 -18.085 1.00 0.00 H new ATOM 568 N GLY A 38 4.491 3.281 -16.998 1.00 0.00 N ATOM 569 CA GLY A 38 4.601 4.622 -16.455 1.00 0.00 C ATOM 570 C GLY A 38 5.796 5.386 -17.021 1.00 0.00 C ATOM 571 O GLY A 38 5.837 6.604 -16.890 1.00 0.00 O ATOM 0 H GLY A 38 5.032 2.593 -16.474 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.686 5.174 -16.670 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.691 4.565 -15.370 1.00 0.00 H new ATOM 575 N VAL A 39 6.764 4.699 -17.639 1.00 0.00 N ATOM 576 CA VAL A 39 7.913 5.344 -18.273 1.00 0.00 C ATOM 577 C VAL A 39 7.521 5.891 -19.647 1.00 0.00 C ATOM 578 O VAL A 39 8.031 6.929 -20.063 1.00 0.00 O ATOM 579 CB VAL A 39 9.105 4.368 -18.332 1.00 0.00 C ATOM 580 CG1 VAL A 39 10.159 4.751 -19.380 1.00 0.00 C ATOM 581 CG2 VAL A 39 9.794 4.315 -16.962 1.00 0.00 C ATOM 0 H VAL A 39 6.770 3.682 -17.712 1.00 0.00 H new ATOM 0 HA VAL A 39 8.233 6.197 -17.675 1.00 0.00 H new ATOM 0 HB VAL A 39 8.691 3.400 -18.615 1.00 0.00 H new ATOM 0 HG11 VAL A 39 10.968 4.021 -19.366 1.00 0.00 H new ATOM 0 HG12 VAL A 39 9.700 4.766 -20.369 1.00 0.00 H new ATOM 0 HG13 VAL A 39 10.558 5.739 -19.151 1.00 0.00 H new ATOM 0 HG21 VAL A 39 10.636 3.625 -17.005 1.00 0.00 H new ATOM 0 HG22 VAL A 39 10.153 5.309 -16.696 1.00 0.00 H new ATOM 0 HG23 VAL A 39 9.083 3.973 -16.210 1.00 0.00 H new ATOM 591 N VAL A 40 6.654 5.184 -20.380 1.00 0.00 N ATOM 592 CA VAL A 40 6.247 5.614 -21.707 1.00 0.00 C ATOM 593 C VAL A 40 5.586 7.005 -21.701 1.00 0.00 C ATOM 594 O VAL A 40 5.836 7.799 -22.606 1.00 0.00 O ATOM 595 CB VAL A 40 5.432 4.524 -22.428 1.00 0.00 C ATOM 596 CG1 VAL A 40 4.187 4.087 -21.655 1.00 0.00 C ATOM 597 CG2 VAL A 40 5.026 4.974 -23.835 1.00 0.00 C ATOM 0 H VAL A 40 6.225 4.312 -20.070 1.00 0.00 H new ATOM 0 HA VAL A 40 7.149 5.748 -22.304 1.00 0.00 H new ATOM 0 HB VAL A 40 6.095 3.661 -22.495 1.00 0.00 H new ATOM 0 HG11 VAL A 40 3.660 3.318 -22.219 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.483 3.687 -20.685 1.00 0.00 H new ATOM 0 HG13 VAL A 40 3.530 4.944 -21.509 1.00 0.00 H new ATOM 0 HG21 VAL A 40 4.452 4.183 -24.318 1.00 0.00 H new ATOM 0 HG22 VAL A 40 4.417 5.875 -23.767 1.00 0.00 H new ATOM 0 HG23 VAL A 40 5.920 5.184 -24.422 1.00 0.00 H new ATOM 607 N ILE A 41 4.748 7.307 -20.701 1.00 0.00 N ATOM 608 CA ILE A 41 4.202 8.648 -20.486 1.00 0.00 C ATOM 609 C ILE A 41 5.081 9.342 -19.435 1.00 0.00 C ATOM 610 O ILE A 41 5.998 8.736 -18.891 1.00 0.00 O ATOM 611 CB ILE A 41 2.715 8.572 -20.076 1.00 0.00 C ATOM 612 CG1 ILE A 41 1.923 7.544 -20.913 1.00 0.00 C ATOM 613 CG2 ILE A 41 1.960 9.913 -20.147 1.00 0.00 C ATOM 614 CD1 ILE A 41 1.614 6.311 -20.066 1.00 0.00 C ATOM 0 H ILE A 41 4.430 6.622 -20.016 1.00 0.00 H new ATOM 0 HA ILE A 41 4.222 9.235 -21.404 1.00 0.00 H new ATOM 0 HB ILE A 41 2.764 8.261 -19.032 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.996 7.991 -21.272 1.00 0.00 H new ATOM 0 HG13 ILE A 41 2.499 7.257 -21.792 1.00 0.00 H new ATOM 0 HG21 ILE A 41 0.924 9.764 -19.842 1.00 0.00 H new ATOM 0 HG22 ILE A 41 2.434 10.633 -19.481 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.986 10.292 -21.169 1.00 0.00 H new ATOM 0 HD11 ILE A 41 1.055 5.590 -20.663 1.00 0.00 H new ATOM 0 HD12 ILE A 41 2.546 5.858 -19.729 1.00 0.00 H new ATOM 0 HD13 ILE A 41 1.020 6.604 -19.201 1.00 0.00 H new ATOM 626 N ALA A 42 4.799 10.609 -19.131 1.00 0.00 N ATOM 627 CA ALA A 42 5.507 11.384 -18.116 1.00 0.00 C ATOM 628 C ALA A 42 7.006 11.477 -18.430 1.00 0.00 C ATOM 629 O ALA A 42 7.318 11.704 -19.620 1.00 0.00 O ATOM 630 CB ALA A 42 5.219 10.817 -16.716 1.00 0.00 C ATOM 631 OXT ALA A 42 7.809 11.369 -17.478 1.00 0.00 O ATOM 0 H ALA A 42 4.057 11.134 -19.594 1.00 0.00 H new ATOM 0 HA ALA A 42 5.135 12.408 -18.129 1.00 0.00 H new ATOM 0 HB1 ALA A 42 5.753 11.404 -15.969 1.00 0.00 H new ATOM 0 HB2 ALA A 42 4.148 10.864 -16.517 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.551 9.780 -16.668 1.00 0.00 H new TER 637 ALA A 42