USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 281 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 HIS : no HD1:sc= -0.398 X(o=-0.4,f=-0.1) 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= -0.079 X(o=-0.079,f=-0.0049) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN :FLIP amide:sc= -1.03 F(o=-1.7,f=-1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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) USER MOD Single : A 28 LYS NZ :NH3+ -156:sc= -0.0513 (180deg=-0.313) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N GLU A 3 0.474 1.567 -6.186 1.00 13.31 N ATOM 24 CA GLU A 3 -0.108 1.055 -7.421 1.00 64.21 C ATOM 25 C GLU A 3 -0.318 2.179 -8.431 1.00 43.21 C ATOM 26 O GLU A 3 -1.116 3.090 -8.206 1.00 64.44 O ATOM 27 CB GLU A 3 -1.439 0.357 -7.134 1.00 2.45 C ATOM 28 CG GLU A 3 -1.282 -1.026 -6.526 1.00 32.42 C ATOM 29 CD GLU A 3 -2.562 -1.838 -6.585 1.00 42.22 C ATOM 30 OE1 GLU A 3 -3.636 -1.272 -6.294 1.00 15.01 O ATOM 31 OE2 GLU A 3 -2.489 -3.038 -6.922 1.00 41.14 O ATOM 0 HA GLU A 3 0.588 0.332 -7.847 1.00 64.21 H new ATOM 0 HB2 GLU A 3 -2.027 0.978 -6.457 1.00 2.45 H new ATOM 0 HB3 GLU A 3 -2.004 0.275 -8.062 1.00 2.45 H new ATOM 0 HG2 GLU A 3 -0.492 -1.562 -7.051 1.00 32.42 H new ATOM 0 HG3 GLU A 3 -0.965 -0.929 -5.488 1.00 32.42 H new ATOM 38 N PHE A 4 0.405 2.109 -9.544 1.00 53.23 N ATOM 39 CA PHE A 4 0.299 3.121 -10.589 1.00 5.41 C ATOM 40 C PHE A 4 -1.041 3.021 -11.311 1.00 31.43 C ATOM 41 O PHE A 4 -1.882 2.190 -10.967 1.00 53.01 O ATOM 42 CB PHE A 4 1.445 2.970 -11.592 1.00 75.04 C ATOM 43 CG PHE A 4 1.315 1.759 -12.471 1.00 40.05 C ATOM 44 CD1 PHE A 4 1.762 0.521 -12.038 1.00 52.13 C ATOM 45 CD2 PHE A 4 0.747 1.859 -13.731 1.00 71.14 C ATOM 46 CE1 PHE A 4 1.644 -0.595 -12.845 1.00 32.33 C ATOM 47 CE2 PHE A 4 0.626 0.746 -14.542 1.00 31.12 C ATOM 48 CZ PHE A 4 1.076 -0.482 -14.099 1.00 30.45 C ATOM 0 H PHE A 4 1.070 1.363 -9.746 1.00 53.23 H new ATOM 0 HA PHE A 4 0.364 4.102 -10.118 1.00 5.41 H new ATOM 0 HB2 PHE A 4 1.489 3.861 -12.218 1.00 75.04 H new ATOM 0 HB3 PHE A 4 2.388 2.915 -11.049 1.00 75.04 H new ATOM 0 HD1 PHE A 4 2.208 0.427 -11.059 1.00 52.13 H new ATOM 0 HD2 PHE A 4 0.395 2.817 -14.083 1.00 71.14 H new ATOM 0 HE1 PHE A 4 1.996 -1.554 -12.495 1.00 32.33 H new ATOM 0 HE2 PHE A 4 0.180 0.837 -15.521 1.00 31.12 H new ATOM 0 HZ PHE A 4 0.984 -1.352 -14.732 1.00 30.45 H new ATOM 58 N ARG A 5 -1.232 3.873 -12.312 1.00 74.14 N ATOM 59 CA ARG A 5 -2.471 3.882 -13.082 1.00 23.21 C ATOM 60 C ARG A 5 -2.760 2.501 -13.663 1.00 21.45 C ATOM 61 O ARG A 5 -2.079 2.047 -14.583 1.00 4.23 O ATOM 62 CB ARG A 5 -2.388 4.913 -14.209 1.00 15.44 C ATOM 63 CG ARG A 5 -2.486 6.351 -13.726 1.00 41.41 C ATOM 64 CD ARG A 5 -1.115 6.923 -13.398 1.00 53.04 C ATOM 65 NE ARG A 5 -1.062 8.368 -13.603 1.00 42.03 N ATOM 66 CZ ARG A 5 0.018 9.104 -13.367 1.00 2.35 C ATOM 67 NH1 ARG A 5 1.128 8.534 -12.919 1.00 44.03 N ATOM 68 NH2 ARG A 5 -0.011 10.414 -13.578 1.00 1.05 N ATOM 0 H ARG A 5 -0.545 4.566 -12.609 1.00 74.14 H new ATOM 0 HA ARG A 5 -3.285 4.152 -12.410 1.00 23.21 H new ATOM 0 HB2 ARG A 5 -1.447 4.781 -14.742 1.00 15.44 H new ATOM 0 HB3 ARG A 5 -3.189 4.723 -14.924 1.00 15.44 H new ATOM 0 HG2 ARG A 5 -2.962 6.962 -14.493 1.00 41.41 H new ATOM 0 HG3 ARG A 5 -3.122 6.397 -12.842 1.00 41.41 H new ATOM 0 HD2 ARG A 5 -0.865 6.694 -12.362 1.00 53.04 H new ATOM 0 HD3 ARG A 5 -0.362 6.440 -14.021 1.00 53.04 H new ATOM 0 HE ARG A 5 -1.900 8.837 -13.946 1.00 42.03 H new ATOM 0 HH11 ARG A 5 1.154 7.528 -12.755 1.00 44.03 H new ATOM 0 HH12 ARG A 5 1.956 9.102 -12.739 1.00 44.03 H new ATOM 0 HH21 ARG A 5 -0.863 10.856 -13.922 1.00 1.05 H new ATOM 0 HH22 ARG A 5 0.819 10.978 -13.396 1.00 1.05 H new ATOM 82 N HIS A 6 -3.774 1.836 -13.118 1.00 54.12 N ATOM 83 CA HIS A 6 -4.154 0.506 -13.582 1.00 50.41 C ATOM 84 C HIS A 6 -5.484 0.551 -14.329 1.00 23.40 C ATOM 85 O HIS A 6 -6.238 -0.422 -14.331 1.00 34.13 O ATOM 86 CB HIS A 6 -4.251 -0.460 -12.402 1.00 22.35 C ATOM 87 CG HIS A 6 -5.023 0.087 -11.241 1.00 1.22 C ATOM 88 ND1 HIS A 6 -4.565 0.036 -9.941 1.00 52.01 N ATOM 89 CD2 HIS A 6 -6.228 0.701 -11.190 1.00 10.42 C ATOM 90 CE1 HIS A 6 -5.456 0.594 -9.141 1.00 31.44 C ATOM 91 NE2 HIS A 6 -6.474 1.006 -9.874 1.00 15.03 N ATOM 0 H HIS A 6 -4.347 2.196 -12.355 1.00 54.12 H new ATOM 0 HA HIS A 6 -3.384 0.153 -14.268 1.00 50.41 H new ATOM 0 HB2 HIS A 6 -4.722 -1.384 -12.738 1.00 22.35 H new ATOM 0 HB3 HIS A 6 -3.245 -0.717 -12.070 1.00 22.35 H new ATOM 0 HD2 HIS A 6 -6.876 0.912 -12.028 1.00 10.42 H new ATOM 0 HE1 HIS A 6 -5.367 0.696 -8.070 1.00 31.44 H new ATOM 0 HE2 HIS A 6 -7.308 1.475 -9.520 1.00 15.03 H new ATOM 99 N ASP A 7 -5.764 1.685 -14.961 1.00 60.33 N ATOM 100 CA ASP A 7 -7.002 1.856 -15.712 1.00 74.41 C ATOM 101 C ASP A 7 -6.718 2.367 -17.121 1.00 23.30 C ATOM 102 O ASP A 7 -5.608 2.808 -17.419 1.00 51.34 O ATOM 103 CB ASP A 7 -7.936 2.824 -14.984 1.00 2.01 C ATOM 104 CG ASP A 7 -9.382 2.663 -15.408 1.00 54.32 C ATOM 105 OD1 ASP A 7 -9.775 3.276 -16.423 1.00 40.51 O ATOM 106 OD2 ASP A 7 -10.122 1.924 -14.726 1.00 24.30 O ATOM 0 H ASP A 7 -5.150 2.500 -14.968 1.00 60.33 H new ATOM 0 HA ASP A 7 -7.488 0.883 -15.789 1.00 74.41 H new ATOM 0 HB2 ASP A 7 -7.856 2.662 -13.909 1.00 2.01 H new ATOM 0 HB3 ASP A 7 -7.616 3.848 -15.177 1.00 2.01 H new ATOM 111 N SER A 8 -7.727 2.302 -17.984 1.00 1.34 N ATOM 112 CA SER A 8 -7.584 2.754 -19.363 1.00 23.13 C ATOM 113 C SER A 8 -7.078 4.193 -19.414 1.00 33.55 C ATOM 114 O SER A 8 -7.050 4.889 -18.400 1.00 31.34 O ATOM 115 CB SER A 8 -8.920 2.645 -20.099 1.00 34.32 C ATOM 116 OG SER A 8 -9.358 1.299 -20.164 1.00 35.55 O ATOM 0 H SER A 8 -8.652 1.941 -17.752 1.00 1.34 H new ATOM 0 HA SER A 8 -6.853 2.113 -19.855 1.00 23.13 H new ATOM 0 HB2 SER A 8 -9.670 3.251 -19.590 1.00 34.32 H new ATOM 0 HB3 SER A 8 -8.817 3.046 -21.107 1.00 34.32 H new ATOM 0 HG SER A 8 -10.215 1.256 -20.638 1.00 35.55 H new ATOM 122 N GLY A 9 -6.679 4.631 -20.604 1.00 13.44 N ATOM 123 CA GLY A 9 -6.180 5.984 -20.766 1.00 42.31 C ATOM 124 C GLY A 9 -6.376 6.510 -22.174 1.00 72.43 C ATOM 125 O GLY A 9 -7.411 7.099 -22.486 1.00 11.43 O ATOM 0 H GLY A 9 -6.692 4.074 -21.458 1.00 13.44 H new ATOM 0 HA2 GLY A 9 -6.689 6.642 -20.062 1.00 42.31 H new ATOM 0 HA3 GLY A 9 -5.119 6.009 -20.517 1.00 42.31 H new ATOM 129 N TYR A 10 -5.380 6.297 -23.027 1.00 53.13 N ATOM 130 CA TYR A 10 -5.446 6.757 -24.409 1.00 55.23 C ATOM 131 C TYR A 10 -4.789 5.752 -25.350 1.00 74.12 C ATOM 132 O TYR A 10 -4.159 4.792 -24.908 1.00 15.02 O ATOM 133 CB TYR A 10 -4.768 8.121 -24.548 1.00 10.12 C ATOM 134 CG TYR A 10 -5.328 8.965 -25.671 1.00 23.41 C ATOM 135 CD1 TYR A 10 -6.636 9.432 -25.630 1.00 65.33 C ATOM 136 CD2 TYR A 10 -4.548 9.295 -26.773 1.00 0.25 C ATOM 137 CE1 TYR A 10 -7.151 10.202 -26.655 1.00 31.14 C ATOM 138 CE2 TYR A 10 -5.055 10.066 -27.801 1.00 3.22 C ATOM 139 CZ TYR A 10 -6.357 10.517 -27.738 1.00 22.45 C ATOM 140 OH TYR A 10 -6.866 11.285 -28.759 1.00 72.23 O ATOM 0 H TYR A 10 -4.518 5.809 -22.786 1.00 53.13 H new ATOM 0 HA TYR A 10 -6.497 6.851 -24.683 1.00 55.23 H new ATOM 0 HB2 TYR A 10 -4.871 8.666 -23.609 1.00 10.12 H new ATOM 0 HB3 TYR A 10 -3.701 7.972 -24.714 1.00 10.12 H new ATOM 0 HD1 TYR A 10 -7.260 9.189 -24.783 1.00 65.33 H new ATOM 0 HD2 TYR A 10 -3.528 8.943 -26.827 1.00 0.25 H new ATOM 0 HE1 TYR A 10 -8.170 10.556 -26.609 1.00 31.14 H new ATOM 0 HE2 TYR A 10 -4.435 10.314 -28.650 1.00 3.22 H new ATOM 0 HH TYR A 10 -6.178 11.416 -29.444 1.00 72.23 H new ATOM 150 N GLU A 11 -4.942 5.982 -26.651 1.00 24.52 N ATOM 151 CA GLU A 11 -4.363 5.096 -27.655 1.00 14.22 C ATOM 152 C GLU A 11 -2.875 5.380 -27.838 1.00 32.41 C ATOM 153 O GLU A 11 -2.161 4.614 -28.485 1.00 61.21 O ATOM 154 CB GLU A 11 -5.093 5.258 -28.990 1.00 63.02 C ATOM 155 CG GLU A 11 -5.165 6.697 -29.474 1.00 63.50 C ATOM 156 CD GLU A 11 -5.386 6.798 -30.971 1.00 14.34 C ATOM 157 OE1 GLU A 11 -4.558 6.255 -31.731 1.00 22.42 O ATOM 158 OE2 GLU A 11 -6.387 7.421 -31.382 1.00 14.23 O ATOM 0 H GLU A 11 -5.461 6.772 -27.034 1.00 24.52 H new ATOM 0 HA GLU A 11 -4.479 4.069 -27.308 1.00 14.22 H new ATOM 0 HB2 GLU A 11 -4.590 4.654 -29.745 1.00 63.02 H new ATOM 0 HB3 GLU A 11 -6.105 4.866 -28.891 1.00 63.02 H new ATOM 0 HG2 GLU A 11 -5.974 7.211 -28.955 1.00 63.50 H new ATOM 0 HG3 GLU A 11 -4.241 7.212 -29.211 1.00 63.50 H new ATOM 165 N VAL A 12 -2.415 6.486 -27.263 1.00 45.45 N ATOM 166 CA VAL A 12 -1.012 6.872 -27.362 1.00 61.11 C ATOM 167 C VAL A 12 -0.096 5.721 -26.960 1.00 51.31 C ATOM 168 O VAL A 12 -0.079 5.303 -25.802 1.00 25.00 O ATOM 169 CB VAL A 12 -0.702 8.094 -26.477 1.00 30.43 C ATOM 170 CG1 VAL A 12 -1.146 7.841 -25.044 1.00 11.31 C ATOM 171 CG2 VAL A 12 0.781 8.429 -26.533 1.00 14.42 C ATOM 0 H VAL A 12 -2.993 7.131 -26.724 1.00 45.45 H new ATOM 0 HA VAL A 12 -0.828 7.132 -28.404 1.00 61.11 H new ATOM 0 HB VAL A 12 -1.259 8.949 -26.859 1.00 30.43 H new ATOM 0 HG11 VAL A 12 -0.919 8.715 -24.433 1.00 11.31 H new ATOM 0 HG12 VAL A 12 -2.219 7.653 -25.024 1.00 11.31 H new ATOM 0 HG13 VAL A 12 -0.618 6.974 -24.647 1.00 11.31 H new ATOM 0 HG21 VAL A 12 0.983 9.295 -25.902 1.00 14.42 H new ATOM 0 HG22 VAL A 12 1.360 7.577 -26.176 1.00 14.42 H new ATOM 0 HG23 VAL A 12 1.064 8.655 -27.561 1.00 14.42 H new ATOM 181 N HIS A 13 0.665 5.213 -27.924 1.00 51.23 N ATOM 182 CA HIS A 13 1.585 4.110 -27.671 1.00 3.53 C ATOM 183 C HIS A 13 2.828 4.599 -26.933 1.00 22.01 C ATOM 184 O HIS A 13 3.525 3.818 -26.284 1.00 71.43 O ATOM 185 CB HIS A 13 1.988 3.442 -28.985 1.00 43.15 C ATOM 186 CG HIS A 13 1.027 2.388 -29.441 1.00 30.44 C ATOM 187 ND1 HIS A 13 1.289 1.533 -30.490 1.00 61.42 N ATOM 188 CD2 HIS A 13 -0.201 2.051 -28.981 1.00 1.21 C ATOM 189 CE1 HIS A 13 0.263 0.717 -30.658 1.00 4.14 C ATOM 190 NE2 HIS A 13 -0.654 1.011 -29.754 1.00 31.30 N ATOM 0 H HIS A 13 0.663 5.548 -28.888 1.00 51.23 H new ATOM 0 HA HIS A 13 1.074 3.380 -27.043 1.00 3.53 H new ATOM 0 HB2 HIS A 13 2.073 4.204 -29.759 1.00 43.15 H new ATOM 0 HB3 HIS A 13 2.975 2.995 -28.868 1.00 43.15 H new ATOM 0 HD2 HIS A 13 -0.726 2.514 -28.159 1.00 1.21 H new ATOM 0 HE1 HIS A 13 0.187 -0.058 -31.407 1.00 4.14 H new ATOM 0 HE2 HIS A 13 -1.553 0.541 -29.648 1.00 31.30 H new ATOM 198 N HIS A 14 3.101 5.896 -27.037 1.00 31.21 N ATOM 199 CA HIS A 14 4.260 6.488 -26.379 1.00 43.45 C ATOM 200 C HIS A 14 4.206 6.260 -24.872 1.00 71.40 C ATOM 201 O HIS A 14 5.237 6.246 -24.200 1.00 72.10 O ATOM 202 CB HIS A 14 4.332 7.986 -26.678 1.00 12.35 C ATOM 203 CG HIS A 14 5.723 8.540 -26.635 1.00 32.21 C ATOM 204 ND1 HIS A 14 6.368 8.865 -25.460 1.00 53.13 N ATOM 205 CD2 HIS A 14 6.594 8.824 -27.631 1.00 73.55 C ATOM 206 CE1 HIS A 14 7.574 9.327 -25.736 1.00 64.43 C ATOM 207 NE2 HIS A 14 7.737 9.311 -27.047 1.00 54.20 N ATOM 0 H HIS A 14 2.536 6.556 -27.570 1.00 31.21 H new ATOM 0 HA HIS A 14 5.155 6.003 -26.769 1.00 43.45 H new ATOM 0 HB2 HIS A 14 3.906 8.172 -27.664 1.00 12.35 H new ATOM 0 HB3 HIS A 14 3.714 8.522 -25.958 1.00 12.35 H new ATOM 0 HD2 HIS A 14 6.422 8.692 -28.689 1.00 73.55 H new ATOM 0 HE1 HIS A 14 8.303 9.661 -25.013 1.00 64.43 H new ATOM 0 HE2 HIS A 14 8.575 9.611 -27.544 1.00 54.20 H new ATOM 215 N GLN A 15 2.997 6.082 -24.349 1.00 23.54 N ATOM 216 CA GLN A 15 2.810 5.855 -22.920 1.00 54.15 C ATOM 217 C GLN A 15 3.200 4.431 -22.539 1.00 44.01 C ATOM 218 O GLN A 15 3.223 4.076 -21.360 1.00 55.23 O ATOM 219 CB GLN A 15 1.355 6.120 -22.527 1.00 43.14 C ATOM 220 CG GLN A 15 0.447 4.915 -22.708 1.00 31.40 C ATOM 221 CD GLN A 15 -1.015 5.298 -22.827 1.00 41.11 C ATOM 222 OE1 GLN A 15 -1.511 6.051 -21.852 1.00 33.01 O flip ATOM 223 NE2 GLN A 15 -1.691 4.922 -23.785 1.00 72.31 N flip ATOM 0 H GLN A 15 2.134 6.090 -24.892 1.00 23.54 H new ATOM 0 HA GLN A 15 3.457 6.546 -22.380 1.00 54.15 H new ATOM 0 HB2 GLN A 15 1.321 6.437 -21.485 1.00 43.14 H new ATOM 0 HB3 GLN A 15 0.971 6.947 -23.124 1.00 43.14 H new ATOM 0 HG2 GLN A 15 0.749 4.368 -23.601 1.00 31.40 H new ATOM 0 HG3 GLN A 15 0.574 4.239 -21.862 1.00 31.40 H new ATOM 0 HE21 GLN A 15 -1.269 4.344 -24.512 1.00 72.31 H new ATOM 0 HE22 GLN A 15 -2.673 5.188 -23.852 1.00 72.31 H new ATOM 232 N LYS A 16 3.508 3.618 -23.544 1.00 50.00 N ATOM 233 CA LYS A 16 3.899 2.232 -23.315 1.00 41.14 C ATOM 234 C LYS A 16 5.022 2.146 -22.286 1.00 55.31 C ATOM 235 O LYS A 16 5.188 1.125 -21.618 1.00 2.02 O ATOM 236 CB LYS A 16 4.345 1.583 -24.628 1.00 4.44 C ATOM 237 CG LYS A 16 4.702 0.114 -24.489 1.00 22.40 C ATOM 238 CD LYS A 16 3.470 -0.737 -24.230 1.00 22.24 C ATOM 239 CE LYS A 16 3.818 -2.002 -23.460 1.00 23.02 C ATOM 240 NZ LYS A 16 2.699 -2.984 -23.472 1.00 22.42 N ATOM 0 H LYS A 16 3.494 3.895 -24.525 1.00 50.00 H new ATOM 0 HA LYS A 16 3.033 1.696 -22.927 1.00 41.14 H new ATOM 0 HB2 LYS A 16 3.548 1.687 -25.364 1.00 4.44 H new ATOM 0 HB3 LYS A 16 5.209 2.123 -25.016 1.00 4.44 H new ATOM 0 HG2 LYS A 16 5.198 -0.229 -25.397 1.00 22.40 H new ATOM 0 HG3 LYS A 16 5.412 -0.013 -23.671 1.00 22.40 H new ATOM 0 HD2 LYS A 16 2.738 -0.157 -23.668 1.00 22.24 H new ATOM 0 HD3 LYS A 16 3.005 -1.004 -25.179 1.00 22.24 H new ATOM 0 HE2 LYS A 16 4.707 -2.459 -23.895 1.00 23.02 H new ATOM 0 HE3 LYS A 16 4.064 -1.744 -22.430 1.00 23.02 H new ATOM 0 HZ1 LYS A 16 2.975 -3.832 -22.937 1.00 22.42 H new ATOM 0 HZ2 LYS A 16 1.858 -2.557 -23.034 1.00 22.42 H new ATOM 0 HZ3 LYS A 16 2.481 -3.250 -24.454 1.00 22.42 H new ATOM 254 N LEU A 17 5.788 3.224 -22.162 1.00 51.21 N ATOM 255 CA LEU A 17 6.894 3.271 -21.212 1.00 42.43 C ATOM 256 C LEU A 17 6.407 2.989 -19.795 1.00 1.44 C ATOM 257 O LEU A 17 7.189 2.610 -18.922 1.00 74.24 O ATOM 258 CB LEU A 17 7.580 4.637 -21.266 1.00 3.52 C ATOM 259 CG LEU A 17 8.335 5.059 -20.005 1.00 5.12 C ATOM 260 CD1 LEU A 17 9.523 5.938 -20.363 1.00 44.50 C ATOM 261 CD2 LEU A 17 7.405 5.783 -19.043 1.00 32.23 C ATOM 0 H LEU A 17 5.664 4.077 -22.707 1.00 51.21 H new ATOM 0 HA LEU A 17 7.612 2.499 -21.489 1.00 42.43 H new ATOM 0 HB2 LEU A 17 8.280 4.637 -22.102 1.00 3.52 H new ATOM 0 HB3 LEU A 17 6.825 5.392 -21.483 1.00 3.52 H new ATOM 0 HG LEU A 17 8.708 4.162 -19.512 1.00 5.12 H new ATOM 0 HD11 LEU A 17 10.048 6.228 -19.453 1.00 44.50 H new ATOM 0 HD12 LEU A 17 10.202 5.386 -21.013 1.00 44.50 H new ATOM 0 HD13 LEU A 17 9.172 6.831 -20.880 1.00 44.50 H new ATOM 0 HD21 LEU A 17 7.960 6.076 -18.152 1.00 32.23 H new ATOM 0 HD22 LEU A 17 7.001 6.672 -19.527 1.00 32.23 H new ATOM 0 HD23 LEU A 17 6.587 5.121 -18.760 1.00 32.23 H new ATOM 273 N VAL A 18 5.110 3.176 -19.572 1.00 71.40 N ATOM 274 CA VAL A 18 4.517 2.938 -18.261 1.00 44.12 C ATOM 275 C VAL A 18 4.802 1.521 -17.778 1.00 23.41 C ATOM 276 O VAL A 18 4.732 1.235 -16.582 1.00 73.35 O ATOM 277 CB VAL A 18 2.994 3.164 -18.285 1.00 0.35 C ATOM 278 CG1 VAL A 18 2.333 2.244 -19.299 1.00 71.02 C ATOM 279 CG2 VAL A 18 2.403 2.955 -16.898 1.00 44.13 C ATOM 0 H VAL A 18 4.450 3.492 -20.282 1.00 71.40 H new ATOM 0 HA VAL A 18 4.972 3.651 -17.574 1.00 44.12 H new ATOM 0 HB VAL A 18 2.802 4.194 -18.586 1.00 0.35 H new ATOM 0 HG11 VAL A 18 1.257 2.418 -19.301 1.00 71.02 H new ATOM 0 HG12 VAL A 18 2.736 2.447 -20.291 1.00 71.02 H new ATOM 0 HG13 VAL A 18 2.532 1.206 -19.032 1.00 71.02 H new ATOM 0 HG21 VAL A 18 1.326 3.119 -16.933 1.00 44.13 H new ATOM 0 HG22 VAL A 18 2.605 1.936 -16.566 1.00 44.13 H new ATOM 0 HG23 VAL A 18 2.855 3.660 -16.200 1.00 44.13 H new ATOM 289 N PHE A 19 5.125 0.636 -18.715 1.00 62.52 N ATOM 290 CA PHE A 19 5.421 -0.754 -18.385 1.00 52.24 C ATOM 291 C PHE A 19 6.432 -0.839 -17.246 1.00 10.02 C ATOM 292 O PHE A 19 6.423 -1.789 -16.462 1.00 51.24 O ATOM 293 CB PHE A 19 5.958 -1.489 -19.615 1.00 42.11 C ATOM 294 CG PHE A 19 7.422 -1.258 -19.859 1.00 40.34 C ATOM 295 CD1 PHE A 19 7.873 -0.040 -20.342 1.00 64.05 C ATOM 296 CD2 PHE A 19 8.347 -2.258 -19.605 1.00 53.25 C ATOM 297 CE1 PHE A 19 9.220 0.175 -20.569 1.00 32.21 C ATOM 298 CE2 PHE A 19 9.695 -2.049 -19.830 1.00 15.44 C ATOM 299 CZ PHE A 19 10.132 -0.830 -20.311 1.00 34.10 C ATOM 0 H PHE A 19 5.189 0.856 -19.709 1.00 62.52 H new ATOM 0 HA PHE A 19 4.495 -1.230 -18.062 1.00 52.24 H new ATOM 0 HB2 PHE A 19 5.782 -2.558 -19.495 1.00 42.11 H new ATOM 0 HB3 PHE A 19 5.397 -1.170 -20.493 1.00 42.11 H new ATOM 0 HD1 PHE A 19 7.165 0.750 -20.543 1.00 64.05 H new ATOM 0 HD2 PHE A 19 8.011 -3.212 -19.227 1.00 53.25 H new ATOM 0 HE1 PHE A 19 9.559 1.128 -20.948 1.00 32.21 H new ATOM 0 HE2 PHE A 19 10.405 -2.838 -19.630 1.00 15.44 H new ATOM 0 HZ PHE A 19 11.185 -0.663 -20.485 1.00 34.10 H new ATOM 309 N PHE A 20 7.304 0.160 -17.160 1.00 54.53 N ATOM 310 CA PHE A 20 8.323 0.199 -16.118 1.00 71.11 C ATOM 311 C PHE A 20 7.700 -0.003 -14.740 1.00 15.50 C ATOM 312 O PHE A 20 8.337 -0.532 -13.830 1.00 72.22 O ATOM 313 CB PHE A 20 9.076 1.530 -16.160 1.00 54.42 C ATOM 314 CG PHE A 20 8.394 2.629 -15.395 1.00 23.52 C ATOM 315 CD1 PHE A 20 7.167 3.121 -15.809 1.00 2.35 C ATOM 316 CD2 PHE A 20 8.981 3.168 -14.262 1.00 3.53 C ATOM 317 CE1 PHE A 20 6.537 4.132 -15.106 1.00 64.42 C ATOM 318 CE2 PHE A 20 8.356 4.178 -13.555 1.00 41.53 C ATOM 319 CZ PHE A 20 7.133 4.661 -13.979 1.00 3.53 C ATOM 0 H PHE A 20 7.325 0.954 -17.800 1.00 54.53 H new ATOM 0 HA PHE A 20 9.026 -0.613 -16.302 1.00 71.11 H new ATOM 0 HB2 PHE A 20 10.078 1.384 -15.756 1.00 54.42 H new ATOM 0 HB3 PHE A 20 9.193 1.840 -17.199 1.00 54.42 H new ATOM 0 HD1 PHE A 20 6.697 2.711 -16.691 1.00 2.35 H new ATOM 0 HD2 PHE A 20 9.938 2.795 -13.927 1.00 3.53 H new ATOM 0 HE1 PHE A 20 5.580 4.507 -15.438 1.00 64.42 H new ATOM 0 HE2 PHE A 20 8.823 4.589 -12.672 1.00 41.53 H new ATOM 0 HZ PHE A 20 6.644 5.452 -13.429 1.00 3.53 H new ATOM 329 N ALA A 21 6.450 0.425 -14.594 1.00 75.24 N ATOM 330 CA ALA A 21 5.739 0.291 -13.329 1.00 32.41 C ATOM 331 C ALA A 21 4.919 -0.995 -13.293 1.00 41.23 C ATOM 332 O ALA A 21 4.629 -1.526 -12.222 1.00 71.42 O ATOM 333 CB ALA A 21 4.842 1.497 -13.097 1.00 11.53 C ATOM 0 H ALA A 21 5.909 0.868 -15.337 1.00 75.24 H new ATOM 0 HA ALA A 21 6.478 0.242 -12.529 1.00 32.41 H new ATOM 0 HB1 ALA A 21 4.317 1.383 -12.148 1.00 11.53 H new ATOM 0 HB2 ALA A 21 5.449 2.402 -13.069 1.00 11.53 H new ATOM 0 HB3 ALA A 21 4.116 1.572 -13.907 1.00 11.53 H new ATOM 339 N GLU A 22 4.549 -1.488 -14.471 1.00 13.11 N ATOM 340 CA GLU A 22 3.761 -2.711 -14.573 1.00 14.44 C ATOM 341 C GLU A 22 4.637 -3.942 -14.359 1.00 54.25 C ATOM 342 O GLU A 22 4.156 -4.992 -13.934 1.00 23.50 O ATOM 343 CB GLU A 22 3.074 -2.789 -15.938 1.00 25.51 C ATOM 344 CG GLU A 22 1.955 -3.815 -15.998 1.00 54.30 C ATOM 345 CD GLU A 22 2.436 -5.178 -16.455 1.00 72.10 C ATOM 346 OE1 GLU A 22 3.246 -5.235 -17.403 1.00 43.21 O ATOM 347 OE2 GLU A 22 2.001 -6.189 -15.864 1.00 4.25 O ATOM 0 H GLU A 22 4.782 -1.060 -15.367 1.00 13.11 H new ATOM 0 HA GLU A 22 3.000 -2.689 -13.793 1.00 14.44 H new ATOM 0 HB2 GLU A 22 2.670 -1.808 -16.189 1.00 25.51 H new ATOM 0 HB3 GLU A 22 3.818 -3.031 -16.697 1.00 25.51 H new ATOM 0 HG2 GLU A 22 1.498 -3.907 -15.013 1.00 54.30 H new ATOM 0 HG3 GLU A 22 1.179 -3.461 -16.677 1.00 54.30 H new ATOM 354 N ASP A 23 5.923 -3.804 -14.659 1.00 5.22 N ATOM 355 CA ASP A 23 6.868 -4.904 -14.500 1.00 53.30 C ATOM 356 C ASP A 23 7.685 -4.738 -13.223 1.00 22.02 C ATOM 357 O ASP A 23 8.872 -5.065 -13.186 1.00 14.42 O ATOM 358 CB ASP A 23 7.800 -4.983 -15.710 1.00 54.32 C ATOM 359 CG ASP A 23 8.348 -6.379 -15.928 1.00 61.14 C ATOM 360 OD1 ASP A 23 7.926 -7.302 -15.201 1.00 23.11 O ATOM 361 OD2 ASP A 23 9.200 -6.549 -16.826 1.00 51.10 O ATOM 0 H ASP A 23 6.336 -2.941 -15.014 1.00 5.22 H new ATOM 0 HA ASP A 23 6.299 -5.831 -14.428 1.00 53.30 H new ATOM 0 HB2 ASP A 23 7.261 -4.664 -16.602 1.00 54.32 H new ATOM 0 HB3 ASP A 23 8.628 -4.288 -15.573 1.00 54.32 H new ATOM 366 N VAL A 24 7.043 -4.227 -12.177 1.00 71.31 N ATOM 367 CA VAL A 24 7.710 -4.018 -10.898 1.00 1.03 C ATOM 368 C VAL A 24 7.820 -5.322 -10.115 1.00 42.15 C ATOM 369 O VAL A 24 8.712 -5.486 -9.284 1.00 13.32 O ATOM 370 CB VAL A 24 6.965 -2.979 -10.039 1.00 53.44 C ATOM 371 CG1 VAL A 24 7.073 -1.595 -10.662 1.00 74.25 C ATOM 372 CG2 VAL A 24 5.508 -3.380 -9.862 1.00 62.53 C ATOM 0 H VAL A 24 6.061 -3.950 -12.191 1.00 71.31 H new ATOM 0 HA VAL A 24 8.710 -3.645 -11.121 1.00 1.03 H new ATOM 0 HB VAL A 24 7.431 -2.946 -9.054 1.00 53.44 H new ATOM 0 HG11 VAL A 24 6.541 -0.874 -10.041 1.00 74.25 H new ATOM 0 HG12 VAL A 24 8.122 -1.308 -10.732 1.00 74.25 H new ATOM 0 HG13 VAL A 24 6.633 -1.610 -11.659 1.00 74.25 H new ATOM 0 HG21 VAL A 24 4.997 -2.635 -9.253 1.00 62.53 H new ATOM 0 HG22 VAL A 24 5.027 -3.443 -10.838 1.00 62.53 H new ATOM 0 HG23 VAL A 24 5.455 -4.350 -9.368 1.00 62.53 H new ATOM 382 N GLY A 25 6.907 -6.249 -10.389 1.00 12.32 N ATOM 383 CA GLY A 25 6.919 -7.527 -9.702 1.00 70.35 C ATOM 384 C GLY A 25 7.688 -8.588 -10.465 1.00 50.44 C ATOM 385 O GLY A 25 7.857 -8.488 -11.681 1.00 3.55 O ATOM 0 H GLY A 25 6.160 -6.138 -11.074 1.00 12.32 H new ATOM 0 HA2 GLY A 25 7.362 -7.401 -8.714 1.00 70.35 H new ATOM 0 HA3 GLY A 25 5.894 -7.864 -9.550 1.00 70.35 H new ATOM 389 N SER A 26 8.156 -9.606 -9.751 1.00 5.21 N ATOM 390 CA SER A 26 8.917 -10.687 -10.368 1.00 11.55 C ATOM 391 C SER A 26 8.158 -12.007 -10.274 1.00 51.22 C ATOM 392 O SER A 26 7.507 -12.291 -9.270 1.00 21.41 O ATOM 393 CB SER A 26 10.285 -10.823 -9.697 1.00 20.24 C ATOM 394 OG SER A 26 10.831 -12.113 -9.911 1.00 23.25 O ATOM 0 H SER A 26 8.022 -9.706 -8.745 1.00 5.21 H new ATOM 0 HA SER A 26 9.059 -10.444 -11.421 1.00 11.55 H new ATOM 0 HB2 SER A 26 10.964 -10.067 -10.092 1.00 20.24 H new ATOM 0 HB3 SER A 26 10.189 -10.638 -8.627 1.00 20.24 H new ATOM 0 HG SER A 26 11.706 -12.175 -9.474 1.00 23.25 H new ATOM 400 N ASN A 27 8.247 -12.809 -11.330 1.00 23.20 N ATOM 401 CA ASN A 27 7.569 -14.100 -11.369 1.00 11.33 C ATOM 402 C ASN A 27 8.427 -15.185 -10.726 1.00 64.03 C ATOM 403 O ASN A 27 9.652 -15.068 -10.664 1.00 35.41 O ATOM 404 CB ASN A 27 7.239 -14.483 -12.813 1.00 0.22 C ATOM 405 CG ASN A 27 6.751 -13.300 -13.628 1.00 25.44 C ATOM 406 OD1 ASN A 27 5.850 -12.573 -13.209 1.00 63.33 O ATOM 407 ND2 ASN A 27 7.347 -13.103 -14.798 1.00 75.13 N ATOM 0 H ASN A 27 8.782 -12.588 -12.170 1.00 23.20 H new ATOM 0 HA ASN A 27 6.642 -14.012 -10.803 1.00 11.33 H new ATOM 0 HB2 ASN A 27 8.126 -14.905 -13.286 1.00 0.22 H new ATOM 0 HB3 ASN A 27 6.476 -15.261 -12.814 1.00 0.22 H new ATOM 0 HD21 ASN A 27 7.062 -12.323 -15.390 1.00 75.13 H new ATOM 0 HD22 ASN A 27 8.090 -13.732 -15.104 1.00 75.13 H new ATOM 414 N LYS A 28 7.777 -16.241 -10.250 1.00 62.41 N ATOM 415 CA LYS A 28 8.479 -17.350 -9.614 1.00 3.31 C ATOM 416 C LYS A 28 9.030 -18.316 -10.658 1.00 2.22 C ATOM 417 O LYS A 28 10.198 -18.700 -10.607 1.00 51.24 O ATOM 418 CB LYS A 28 7.542 -18.093 -8.660 1.00 22.45 C ATOM 419 CG LYS A 28 7.326 -17.376 -7.338 1.00 75.22 C ATOM 420 CD LYS A 28 7.003 -18.353 -6.220 1.00 33.10 C ATOM 421 CE LYS A 28 7.461 -17.825 -4.869 1.00 54.01 C ATOM 422 NZ LYS A 28 8.946 -17.785 -4.763 1.00 75.55 N ATOM 0 H LYS A 28 6.764 -16.353 -10.292 1.00 62.41 H new ATOM 0 HA LYS A 28 9.315 -16.941 -9.047 1.00 3.31 H new ATOM 0 HB2 LYS A 28 6.578 -18.235 -9.148 1.00 22.45 H new ATOM 0 HB3 LYS A 28 7.949 -19.085 -8.464 1.00 22.45 H new ATOM 0 HG2 LYS A 28 8.221 -16.809 -7.080 1.00 75.22 H new ATOM 0 HG3 LYS A 28 6.513 -16.658 -7.441 1.00 75.22 H new ATOM 0 HD2 LYS A 28 5.929 -18.537 -6.195 1.00 33.10 H new ATOM 0 HD3 LYS A 28 7.485 -19.310 -6.421 1.00 33.10 H new ATOM 0 HE2 LYS A 28 7.059 -16.824 -4.715 1.00 54.01 H new ATOM 0 HE3 LYS A 28 7.057 -18.456 -4.077 1.00 54.01 H new ATOM 0 HZ1 LYS A 28 9.224 -17.822 -3.761 1.00 75.55 H new ATOM 0 HZ2 LYS A 28 9.352 -18.600 -5.265 1.00 75.55 H new ATOM 0 HZ3 LYS A 28 9.301 -16.905 -5.188 1.00 75.55 H new ATOM 436 N GLY A 29 8.181 -18.704 -11.605 1.00 24.11 N ATOM 437 CA GLY A 29 8.603 -19.621 -12.648 1.00 15.10 C ATOM 438 C GLY A 29 8.220 -19.138 -14.033 1.00 62.31 C ATOM 439 O GLY A 29 9.050 -18.589 -14.757 1.00 71.23 O ATOM 0 H GLY A 29 7.209 -18.400 -11.669 1.00 24.11 H new ATOM 0 HA2 GLY A 29 9.684 -19.751 -12.598 1.00 15.10 H new ATOM 0 HA3 GLY A 29 8.156 -20.599 -12.471 1.00 15.10 H new ATOM 443 N ALA A 30 6.961 -19.345 -14.403 1.00 54.32 N ATOM 444 CA ALA A 30 6.470 -18.926 -15.711 1.00 22.35 C ATOM 445 C ALA A 30 7.185 -19.675 -16.830 1.00 73.33 C ATOM 446 O ALA A 30 7.596 -19.078 -17.825 1.00 50.33 O ATOM 447 CB ALA A 30 6.643 -17.425 -15.883 1.00 41.43 C ATOM 0 H ALA A 30 6.262 -19.800 -13.816 1.00 54.32 H new ATOM 0 HA ALA A 30 5.408 -19.167 -15.768 1.00 22.35 H new ATOM 0 HB1 ALA A 30 6.272 -17.126 -16.864 1.00 41.43 H new ATOM 0 HB2 ALA A 30 6.082 -16.903 -15.108 1.00 41.43 H new ATOM 0 HB3 ALA A 30 7.699 -17.169 -15.801 1.00 41.43 H new ATOM 453 N ILE A 31 7.329 -20.985 -16.661 1.00 65.22 N ATOM 454 CA ILE A 31 7.994 -21.815 -17.658 1.00 42.24 C ATOM 455 C ILE A 31 7.084 -22.073 -18.854 1.00 34.41 C ATOM 456 O ILE A 31 7.555 -22.286 -19.971 1.00 60.43 O ATOM 457 CB ILE A 31 8.437 -23.165 -17.063 1.00 51.42 C ATOM 458 CG1 ILE A 31 7.238 -23.899 -16.461 1.00 15.04 C ATOM 459 CG2 ILE A 31 9.517 -22.952 -16.013 1.00 12.41 C ATOM 460 CD1 ILE A 31 7.559 -25.303 -15.998 1.00 12.10 C ATOM 0 H ILE A 31 6.994 -21.494 -15.843 1.00 65.22 H new ATOM 0 HA ILE A 31 8.876 -21.266 -17.987 1.00 42.24 H new ATOM 0 HB ILE A 31 8.851 -23.780 -17.862 1.00 51.42 H new ATOM 0 HG12 ILE A 31 6.857 -23.325 -15.616 1.00 15.04 H new ATOM 0 HG13 ILE A 31 6.440 -23.943 -17.202 1.00 15.04 H new ATOM 0 HG21 ILE A 31 9.820 -23.915 -15.602 1.00 12.41 H new ATOM 0 HG22 ILE A 31 10.379 -22.466 -16.471 1.00 12.41 H new ATOM 0 HG23 ILE A 31 9.128 -22.322 -15.213 1.00 12.41 H new ATOM 0 HD11 ILE A 31 6.662 -25.763 -15.582 1.00 12.10 H new ATOM 0 HD12 ILE A 31 7.911 -25.893 -16.844 1.00 12.10 H new ATOM 0 HD13 ILE A 31 8.335 -25.266 -15.234 1.00 12.10 H new ATOM 472 N ILE A 32 5.777 -22.051 -18.611 1.00 64.33 N ATOM 473 CA ILE A 32 4.801 -22.280 -19.669 1.00 34.44 C ATOM 474 C ILE A 32 4.822 -21.149 -20.691 1.00 72.21 C ATOM 475 O ILE A 32 4.481 -21.345 -21.857 1.00 31.43 O ATOM 476 CB ILE A 32 3.376 -22.416 -19.099 1.00 60.03 C ATOM 477 CG1 ILE A 32 3.323 -23.539 -18.062 1.00 32.41 C ATOM 478 CG2 ILE A 32 2.380 -22.675 -20.220 1.00 2.11 C ATOM 479 CD1 ILE A 32 2.011 -23.607 -17.311 1.00 43.01 C ATOM 0 H ILE A 32 5.371 -21.877 -17.692 1.00 64.33 H new ATOM 0 HA ILE A 32 5.079 -23.213 -20.159 1.00 34.44 H new ATOM 0 HB ILE A 32 3.106 -21.481 -18.608 1.00 60.03 H new ATOM 0 HG12 ILE A 32 3.496 -24.492 -18.561 1.00 32.41 H new ATOM 0 HG13 ILE A 32 4.135 -23.401 -17.348 1.00 32.41 H new ATOM 0 HG21 ILE A 32 1.378 -22.769 -19.802 1.00 2.11 H new ATOM 0 HG22 ILE A 32 2.402 -21.845 -20.926 1.00 2.11 H new ATOM 0 HG23 ILE A 32 2.645 -23.597 -20.737 1.00 2.11 H new ATOM 0 HD11 ILE A 32 2.045 -24.426 -16.593 1.00 43.01 H new ATOM 0 HD12 ILE A 32 1.845 -22.668 -16.783 1.00 43.01 H new ATOM 0 HD13 ILE A 32 1.197 -23.776 -18.016 1.00 43.01 H new ATOM 491 N GLY A 33 5.227 -19.964 -20.246 1.00 13.53 N ATOM 492 CA GLY A 33 5.287 -18.818 -21.135 1.00 31.21 C ATOM 493 C GLY A 33 6.677 -18.593 -21.697 1.00 15.11 C ATOM 494 O GLY A 33 7.629 -18.373 -20.948 1.00 23.23 O ATOM 0 H GLY A 33 5.515 -19.777 -19.286 1.00 13.53 H new ATOM 0 HA2 GLY A 33 4.585 -18.962 -21.956 1.00 31.21 H new ATOM 0 HA3 GLY A 33 4.968 -17.926 -20.596 1.00 31.21 H new ATOM 498 N LEU A 34 6.794 -18.649 -23.019 1.00 4.32 N ATOM 499 CA LEU A 34 8.079 -18.450 -23.681 1.00 71.55 C ATOM 500 C LEU A 34 8.652 -17.074 -23.358 1.00 30.51 C ATOM 501 O LEU A 34 9.805 -16.953 -22.945 1.00 33.04 O ATOM 502 CB LEU A 34 7.924 -18.608 -25.195 1.00 52.21 C ATOM 503 CG LEU A 34 8.061 -20.030 -25.740 1.00 31.14 C ATOM 504 CD1 LEU A 34 7.647 -20.084 -27.202 1.00 30.10 C ATOM 505 CD2 LEU A 34 9.487 -20.531 -25.568 1.00 65.54 C ATOM 0 H LEU A 34 6.016 -18.830 -23.653 1.00 4.32 H new ATOM 0 HA LEU A 34 8.771 -19.206 -23.311 1.00 71.55 H new ATOM 0 HB2 LEU A 34 6.945 -18.223 -25.482 1.00 52.21 H new ATOM 0 HB3 LEU A 34 8.669 -17.980 -25.684 1.00 52.21 H new ATOM 0 HG LEU A 34 7.397 -20.682 -25.172 1.00 31.14 H new ATOM 0 HD11 LEU A 34 7.751 -21.104 -27.572 1.00 30.10 H new ATOM 0 HD12 LEU A 34 6.608 -19.768 -27.298 1.00 30.10 H new ATOM 0 HD13 LEU A 34 8.284 -19.419 -27.785 1.00 30.10 H new ATOM 0 HD21 LEU A 34 9.566 -21.544 -25.961 1.00 65.54 H new ATOM 0 HD22 LEU A 34 10.170 -19.877 -26.110 1.00 65.54 H new ATOM 0 HD23 LEU A 34 9.747 -20.531 -24.510 1.00 65.54 H new ATOM 517 N MET A 35 7.838 -16.041 -23.547 1.00 2.11 N ATOM 518 CA MET A 35 8.264 -14.673 -23.272 1.00 33.45 C ATOM 519 C MET A 35 7.168 -13.899 -22.546 1.00 51.34 C ATOM 520 O MET A 35 6.001 -14.292 -22.562 1.00 43.14 O ATOM 521 CB MET A 35 8.633 -13.960 -24.573 1.00 40.33 C ATOM 522 CG MET A 35 9.860 -14.540 -25.258 1.00 32.32 C ATOM 523 SD MET A 35 11.396 -13.797 -24.677 1.00 24.45 S ATOM 524 CE MET A 35 12.423 -13.956 -26.136 1.00 35.10 C ATOM 0 H MET A 35 6.881 -16.124 -23.889 1.00 2.11 H new ATOM 0 HA MET A 35 9.143 -14.714 -22.628 1.00 33.45 H new ATOM 0 HB2 MET A 35 7.787 -14.011 -25.258 1.00 40.33 H new ATOM 0 HB3 MET A 35 8.809 -12.905 -24.362 1.00 40.33 H new ATOM 0 HG2 MET A 35 9.893 -15.616 -25.085 1.00 32.32 H new ATOM 0 HG3 MET A 35 9.774 -14.393 -26.335 1.00 32.32 H new ATOM 0 HE1 MET A 35 13.410 -13.539 -25.934 1.00 35.10 H new ATOM 0 HE2 MET A 35 12.521 -15.009 -26.399 1.00 35.10 H new ATOM 0 HE3 MET A 35 11.964 -13.416 -26.964 1.00 35.10 H new ATOM 534 N VAL A 36 7.551 -12.796 -21.911 1.00 14.23 N ATOM 535 CA VAL A 36 6.600 -11.966 -21.180 1.00 42.44 C ATOM 536 C VAL A 36 6.456 -10.594 -21.830 1.00 72.02 C ATOM 537 O VAL A 36 7.429 -10.022 -22.320 1.00 13.11 O ATOM 538 CB VAL A 36 7.027 -11.783 -19.712 1.00 21.23 C ATOM 539 CG1 VAL A 36 5.936 -11.076 -18.922 1.00 42.34 C ATOM 540 CG2 VAL A 36 7.364 -13.128 -19.084 1.00 51.45 C ATOM 0 H VAL A 36 8.513 -12.456 -21.888 1.00 14.23 H new ATOM 0 HA VAL A 36 5.641 -12.483 -21.210 1.00 42.44 H new ATOM 0 HB VAL A 36 7.922 -11.161 -19.687 1.00 21.23 H new ATOM 0 HG11 VAL A 36 6.256 -10.956 -17.887 1.00 42.34 H new ATOM 0 HG12 VAL A 36 5.747 -10.096 -19.360 1.00 42.34 H new ATOM 0 HG13 VAL A 36 5.022 -11.669 -18.953 1.00 42.34 H new ATOM 0 HG21 VAL A 36 7.664 -12.980 -18.047 1.00 51.45 H new ATOM 0 HG22 VAL A 36 6.488 -13.776 -19.120 1.00 51.45 H new ATOM 0 HG23 VAL A 36 8.182 -13.592 -19.635 1.00 51.45 H new ATOM 550 N GLY A 37 5.233 -10.071 -21.831 1.00 4.14 N ATOM 551 CA GLY A 37 4.983 -8.770 -22.423 1.00 5.23 C ATOM 552 C GLY A 37 5.777 -7.666 -21.753 1.00 2.23 C ATOM 553 O GLY A 37 5.969 -6.594 -22.326 1.00 30.15 O ATOM 0 H GLY A 37 4.411 -10.525 -21.432 1.00 4.14 H new ATOM 0 HA2 GLY A 37 5.235 -8.802 -23.483 1.00 5.23 H new ATOM 0 HA3 GLY A 37 3.919 -8.541 -22.355 1.00 5.23 H new ATOM 557 N GLY A 38 6.239 -7.927 -20.533 1.00 61.15 N ATOM 558 CA GLY A 38 7.009 -6.937 -19.804 1.00 44.21 C ATOM 559 C GLY A 38 8.361 -6.672 -20.437 1.00 52.14 C ATOM 560 O GLY A 38 8.951 -5.610 -20.238 1.00 12.13 O ATOM 0 H GLY A 38 6.093 -8.806 -20.037 1.00 61.15 H new ATOM 0 HA2 GLY A 38 6.445 -6.006 -19.756 1.00 44.21 H new ATOM 0 HA3 GLY A 38 7.152 -7.276 -18.778 1.00 44.21 H new ATOM 564 N VAL A 39 8.854 -7.640 -21.202 1.00 63.45 N ATOM 565 CA VAL A 39 10.145 -7.507 -21.867 1.00 23.22 C ATOM 566 C VAL A 39 9.979 -7.433 -23.380 1.00 64.25 C ATOM 567 O VAL A 39 10.806 -6.845 -24.078 1.00 74.24 O ATOM 568 CB VAL A 39 11.079 -8.683 -21.521 1.00 14.45 C ATOM 569 CG1 VAL A 39 11.555 -8.579 -20.080 1.00 24.52 C ATOM 570 CG2 VAL A 39 10.376 -10.010 -21.765 1.00 4.33 C ATOM 0 H VAL A 39 8.379 -8.526 -21.377 1.00 63.45 H new ATOM 0 HA VAL A 39 10.592 -6.580 -21.508 1.00 23.22 H new ATOM 0 HB VAL A 39 11.952 -8.636 -22.171 1.00 14.45 H new ATOM 0 HG11 VAL A 39 12.213 -9.417 -19.853 1.00 24.52 H new ATOM 0 HG12 VAL A 39 12.098 -7.644 -19.943 1.00 24.52 H new ATOM 0 HG13 VAL A 39 10.695 -8.601 -19.410 1.00 24.52 H new ATOM 0 HG21 VAL A 39 11.050 -10.830 -21.516 1.00 4.33 H new ATOM 0 HG22 VAL A 39 9.485 -10.070 -21.140 1.00 4.33 H new ATOM 0 HG23 VAL A 39 10.089 -10.082 -22.814 1.00 4.33 H new ATOM 580 N VAL A 40 8.905 -8.034 -23.883 1.00 10.44 N ATOM 581 CA VAL A 40 8.629 -8.035 -25.314 1.00 51.43 C ATOM 582 C VAL A 40 7.331 -7.297 -25.624 1.00 71.42 C ATOM 583 O VAL A 40 6.412 -7.267 -24.806 1.00 74.33 O ATOM 584 CB VAL A 40 8.536 -9.469 -25.867 1.00 21.31 C ATOM 585 CG1 VAL A 40 7.322 -10.185 -25.294 1.00 2.10 C ATOM 586 CG2 VAL A 40 8.487 -9.452 -27.387 1.00 73.12 C ATOM 0 H VAL A 40 8.212 -8.527 -23.320 1.00 10.44 H new ATOM 0 HA VAL A 40 9.460 -7.521 -25.797 1.00 51.43 H new ATOM 0 HB VAL A 40 9.428 -10.016 -25.561 1.00 21.31 H new ATOM 0 HG11 VAL A 40 7.273 -11.197 -25.696 1.00 2.10 H new ATOM 0 HG12 VAL A 40 7.405 -10.230 -24.208 1.00 2.10 H new ATOM 0 HG13 VAL A 40 6.417 -9.642 -25.567 1.00 2.10 H new ATOM 0 HG21 VAL A 40 8.421 -10.474 -27.760 1.00 73.12 H new ATOM 0 HG22 VAL A 40 7.614 -8.889 -27.717 1.00 73.12 H new ATOM 0 HG23 VAL A 40 9.390 -8.981 -27.775 1.00 73.12 H new