USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 292 hydrogens (9 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 35 SME H2 : A 35 SME N : A 34 LEU C :(H bumps) USER MOD NoAdj-H: A 35 SME H : A 35 SME N : A 34 LEU C :(H bumps) USER MOD Set 1.1: A 14 HIS : no HD1:sc= -0.917 K(o=-1.4,f=-5.7!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -152:sc= -0.502 (180deg=-1.59!) USER MOD Set 2.1: A 8 SER OG : rot 114:sc= 0.34 USER MOD Set 2.2: A 13 HIS : no HD1:sc= -1.81! K(o=-5.4!,f=-0.61) USER MOD Set 2.3: A 15 GLN : amide:sc= -3.98! K(o=-5.4!,f=-0.61) USER MOD Single : A 1 ASP N :NH3+ 160:sc= 0.347 (180deg=-0.141) USER MOD Single : A 6 HIS : no HD1:sc= -0.451 K(o=-0.45,f=-2.4) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -52:sc= 0.289 USER MOD Single : A 27 ASN : amide:sc= -0.464 X(o=-0.46,f=-0.54) USER MOD Single : A 28 LYS NZ :NH3+ -168:sc= 0.426 (180deg=0.239) USER MOD Single : A 35 SME CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.205 -15.327 11.890 1.00 0.00 N ATOM 2 CA ASP A 1 1.444 -13.859 11.822 1.00 0.00 C ATOM 3 C ASP A 1 0.578 -13.246 10.715 1.00 0.00 C ATOM 4 O ASP A 1 0.307 -13.880 9.714 1.00 0.00 O ATOM 5 CB ASP A 1 2.927 -13.578 11.524 1.00 0.00 C ATOM 6 CG ASP A 1 3.157 -12.055 11.463 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.208 -11.468 12.532 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.267 -11.566 10.351 1.00 0.00 O ATOM 0 H1 ASP A 1 2.002 -15.786 12.376 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.326 -15.512 12.415 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.120 -15.710 10.927 1.00 0.00 H new ATOM 0 HA ASP A 1 1.181 -13.414 12.782 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.555 -14.021 12.297 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.213 -14.038 10.578 1.00 0.00 H new ATOM 15 N ALA A 2 0.179 -12.020 10.949 1.00 0.00 N ATOM 16 CA ALA A 2 -0.676 -11.252 9.991 1.00 0.00 C ATOM 17 C ALA A 2 -2.069 -11.897 9.848 1.00 0.00 C ATOM 18 O ALA A 2 -2.529 -12.195 8.762 1.00 0.00 O ATOM 19 CB ALA A 2 0.046 -11.189 8.611 1.00 0.00 C ATOM 0 H ALA A 2 0.420 -11.503 11.795 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.825 -10.242 10.374 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -0.568 -10.631 7.904 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.009 -10.691 8.727 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.203 -12.200 8.236 1.00 0.00 H new ATOM 25 N GLU A 3 -2.697 -12.092 10.982 1.00 0.00 N ATOM 26 CA GLU A 3 -4.059 -12.701 11.033 1.00 0.00 C ATOM 27 C GLU A 3 -5.126 -11.588 10.926 1.00 0.00 C ATOM 28 O GLU A 3 -6.152 -11.629 11.578 1.00 0.00 O ATOM 29 CB GLU A 3 -4.196 -13.476 12.373 1.00 0.00 C ATOM 30 CG GLU A 3 -3.640 -14.912 12.225 1.00 0.00 C ATOM 31 CD GLU A 3 -2.137 -14.867 11.895 1.00 0.00 C ATOM 32 OE1 GLU A 3 -1.403 -14.425 12.763 1.00 0.00 O ATOM 33 OE2 GLU A 3 -1.810 -15.278 10.794 1.00 0.00 O ATOM 0 H GLU A 3 -2.311 -11.848 11.894 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.206 -13.391 10.202 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.657 -12.950 13.161 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -5.243 -13.514 12.673 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.801 -15.469 13.148 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.178 -15.439 11.437 1.00 0.00 H new ATOM 40 N PHE A 4 -4.845 -10.618 10.092 1.00 0.00 N ATOM 41 CA PHE A 4 -5.783 -9.475 9.889 1.00 0.00 C ATOM 42 C PHE A 4 -7.113 -9.925 9.265 1.00 0.00 C ATOM 43 O PHE A 4 -7.157 -10.870 8.502 1.00 0.00 O ATOM 44 CB PHE A 4 -5.096 -8.431 8.982 1.00 0.00 C ATOM 45 CG PHE A 4 -4.698 -9.045 7.627 1.00 0.00 C ATOM 46 CD1 PHE A 4 -5.599 -9.075 6.579 1.00 0.00 C ATOM 47 CD2 PHE A 4 -3.435 -9.576 7.444 1.00 0.00 C ATOM 48 CE1 PHE A 4 -5.242 -9.626 5.366 1.00 0.00 C ATOM 49 CE2 PHE A 4 -3.076 -10.127 6.232 1.00 0.00 C ATOM 50 CZ PHE A 4 -3.981 -10.152 5.191 1.00 0.00 C ATOM 0 H PHE A 4 -3.992 -10.571 9.535 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.018 -9.041 10.861 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.768 -7.589 8.819 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.210 -8.039 9.481 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.589 -8.664 6.711 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.724 -9.559 8.257 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.952 -9.645 4.552 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.087 -10.539 6.098 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.701 -10.583 4.241 1.00 0.00 H new ATOM 60 N ARG A 5 -8.150 -9.214 9.628 1.00 0.00 N ATOM 61 CA ARG A 5 -9.521 -9.491 9.133 1.00 0.00 C ATOM 62 C ARG A 5 -10.198 -8.153 8.784 1.00 0.00 C ATOM 63 O ARG A 5 -11.351 -7.923 9.100 1.00 0.00 O ATOM 64 CB ARG A 5 -10.279 -10.259 10.260 1.00 0.00 C ATOM 65 CG ARG A 5 -10.779 -11.628 9.742 1.00 0.00 C ATOM 66 CD ARG A 5 -10.001 -12.777 10.415 1.00 0.00 C ATOM 67 NE ARG A 5 -8.689 -12.926 9.711 1.00 0.00 N ATOM 68 CZ ARG A 5 -7.746 -13.710 10.167 1.00 0.00 C ATOM 69 NH1 ARG A 5 -7.922 -14.398 11.265 1.00 0.00 N ATOM 70 NH2 ARG A 5 -6.631 -13.783 9.495 1.00 0.00 N ATOM 0 H ARG A 5 -8.093 -8.425 10.272 1.00 0.00 H new ATOM 0 HA ARG A 5 -9.519 -10.104 8.231 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.619 -10.406 11.115 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -11.124 -9.665 10.608 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.844 -11.734 9.946 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.655 -11.682 8.660 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.843 -12.562 11.472 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.570 -13.705 10.360 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.525 -12.402 8.852 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.802 -14.327 11.776 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.179 -15.006 11.611 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.514 -13.238 8.641 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.876 -14.385 9.824 1.00 0.00 H new ATOM 84 N HIS A 6 -9.446 -7.301 8.129 1.00 0.00 N ATOM 85 CA HIS A 6 -9.959 -5.962 7.721 1.00 0.00 C ATOM 86 C HIS A 6 -10.792 -6.038 6.423 1.00 0.00 C ATOM 87 O HIS A 6 -10.807 -5.128 5.615 1.00 0.00 O ATOM 88 CB HIS A 6 -8.732 -5.029 7.558 1.00 0.00 C ATOM 89 CG HIS A 6 -7.893 -5.406 6.327 1.00 0.00 C ATOM 90 ND1 HIS A 6 -7.901 -6.551 5.725 1.00 0.00 N ATOM 91 CD2 HIS A 6 -6.980 -4.651 5.609 1.00 0.00 C ATOM 92 CE1 HIS A 6 -7.078 -6.525 4.727 1.00 0.00 C ATOM 93 NE2 HIS A 6 -6.482 -5.363 4.618 1.00 0.00 N ATOM 0 H HIS A 6 -8.480 -7.484 7.857 1.00 0.00 H new ATOM 0 HA HIS A 6 -10.634 -5.571 8.482 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -9.069 -3.996 7.467 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -8.111 -5.084 8.452 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -6.715 -3.628 5.829 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -6.903 -7.360 4.064 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -5.791 -5.075 3.925 1.00 0.00 H new ATOM 101 N ASP A 7 -11.462 -7.150 6.288 1.00 0.00 N ATOM 102 CA ASP A 7 -12.330 -7.430 5.110 1.00 0.00 C ATOM 103 C ASP A 7 -13.477 -6.413 5.033 1.00 0.00 C ATOM 104 O ASP A 7 -14.227 -6.246 5.974 1.00 0.00 O ATOM 105 CB ASP A 7 -12.904 -8.869 5.228 1.00 0.00 C ATOM 106 CG ASP A 7 -13.088 -9.270 6.709 1.00 0.00 C ATOM 107 OD1 ASP A 7 -14.074 -8.829 7.274 1.00 0.00 O ATOM 108 OD2 ASP A 7 -12.227 -9.993 7.187 1.00 0.00 O ATOM 0 H ASP A 7 -11.441 -7.904 6.974 1.00 0.00 H new ATOM 0 HA ASP A 7 -11.735 -7.346 4.201 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -13.861 -8.926 4.710 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -12.233 -9.574 4.737 1.00 0.00 H new ATOM 113 N SER A 8 -13.566 -5.766 3.900 1.00 0.00 N ATOM 114 CA SER A 8 -14.622 -4.739 3.661 1.00 0.00 C ATOM 115 C SER A 8 -16.047 -5.323 3.635 1.00 0.00 C ATOM 116 O SER A 8 -16.261 -6.470 3.979 1.00 0.00 O ATOM 117 CB SER A 8 -14.300 -4.044 2.329 1.00 0.00 C ATOM 118 OG SER A 8 -12.970 -3.571 2.500 1.00 0.00 O ATOM 0 H SER A 8 -12.935 -5.911 3.112 1.00 0.00 H new ATOM 0 HA SER A 8 -14.613 -4.033 4.492 1.00 0.00 H new ATOM 0 HB2 SER A 8 -14.373 -4.736 1.490 1.00 0.00 H new ATOM 0 HB3 SER A 8 -14.992 -3.226 2.128 1.00 0.00 H new ATOM 0 HG SER A 8 -12.372 -4.046 1.885 1.00 0.00 H new ATOM 124 N GLY A 9 -16.977 -4.496 3.225 1.00 0.00 N ATOM 125 CA GLY A 9 -18.415 -4.905 3.144 1.00 0.00 C ATOM 126 C GLY A 9 -19.072 -4.334 4.397 1.00 0.00 C ATOM 127 O GLY A 9 -20.014 -3.569 4.333 1.00 0.00 O ATOM 0 H GLY A 9 -16.796 -3.534 2.937 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -18.884 -4.513 2.242 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.513 -5.990 3.109 1.00 0.00 H new ATOM 131 N TYR A 10 -18.515 -4.752 5.504 1.00 0.00 N ATOM 132 CA TYR A 10 -18.970 -4.331 6.854 1.00 0.00 C ATOM 133 C TYR A 10 -17.722 -3.754 7.527 1.00 0.00 C ATOM 134 O TYR A 10 -17.493 -3.900 8.712 1.00 0.00 O ATOM 135 CB TYR A 10 -19.514 -5.571 7.600 1.00 0.00 C ATOM 136 CG TYR A 10 -20.507 -5.109 8.680 1.00 0.00 C ATOM 137 CD1 TYR A 10 -21.774 -4.683 8.326 1.00 0.00 C ATOM 138 CD2 TYR A 10 -20.152 -5.109 10.016 1.00 0.00 C ATOM 139 CE1 TYR A 10 -22.668 -4.264 9.290 1.00 0.00 C ATOM 140 CE2 TYR A 10 -21.046 -4.690 10.979 1.00 0.00 C ATOM 141 CZ TYR A 10 -22.310 -4.265 10.622 1.00 0.00 C ATOM 142 OH TYR A 10 -23.204 -3.844 11.587 1.00 0.00 O ATOM 0 H TYR A 10 -17.726 -5.399 5.521 1.00 0.00 H new ATOM 0 HA TYR A 10 -19.772 -3.593 6.840 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -20.006 -6.246 6.900 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -18.694 -6.126 8.055 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -22.066 -4.678 7.286 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -19.166 -5.440 10.308 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -23.654 -3.933 9.000 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -20.755 -4.694 12.019 1.00 0.00 H new ATOM 0 HH TYR A 10 -22.787 -3.911 12.471 1.00 0.00 H new ATOM 152 N GLU A 11 -16.954 -3.098 6.691 1.00 0.00 N ATOM 153 CA GLU A 11 -15.685 -2.453 7.112 1.00 0.00 C ATOM 154 C GLU A 11 -15.190 -1.542 5.980 1.00 0.00 C ATOM 155 O GLU A 11 -15.611 -1.673 4.846 1.00 0.00 O ATOM 156 CB GLU A 11 -14.653 -3.561 7.413 1.00 0.00 C ATOM 157 CG GLU A 11 -13.834 -3.189 8.657 1.00 0.00 C ATOM 158 CD GLU A 11 -12.510 -2.526 8.229 1.00 0.00 C ATOM 159 OE1 GLU A 11 -11.682 -3.250 7.700 1.00 0.00 O ATOM 160 OE2 GLU A 11 -12.397 -1.332 8.451 1.00 0.00 O ATOM 0 H GLU A 11 -17.169 -2.983 5.701 1.00 0.00 H new ATOM 0 HA GLU A 11 -15.832 -1.848 8.007 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -15.163 -4.511 7.573 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.991 -3.695 6.558 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -14.404 -2.509 9.290 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -13.630 -4.081 9.250 1.00 0.00 H new ATOM 167 N VAL A 12 -14.305 -0.645 6.333 1.00 0.00 N ATOM 168 CA VAL A 12 -13.733 0.313 5.341 1.00 0.00 C ATOM 169 C VAL A 12 -12.989 -0.442 4.225 1.00 0.00 C ATOM 170 O VAL A 12 -12.477 -1.526 4.433 1.00 0.00 O ATOM 171 CB VAL A 12 -12.749 1.275 6.056 1.00 0.00 C ATOM 172 CG1 VAL A 12 -12.436 2.481 5.137 1.00 0.00 C ATOM 173 CG2 VAL A 12 -13.365 1.807 7.376 1.00 0.00 C ATOM 0 H VAL A 12 -13.949 -0.535 7.283 1.00 0.00 H new ATOM 0 HA VAL A 12 -14.549 0.882 4.896 1.00 0.00 H new ATOM 0 HB VAL A 12 -11.836 0.723 6.280 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -11.744 3.154 5.643 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -11.984 2.125 4.211 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -13.359 3.014 4.909 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -12.659 2.480 7.862 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -14.287 2.346 7.156 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -13.583 0.970 8.039 1.00 0.00 H new ATOM 183 N HIS A 13 -12.965 0.182 3.075 1.00 0.00 N ATOM 184 CA HIS A 13 -12.294 -0.389 1.876 1.00 0.00 C ATOM 185 C HIS A 13 -10.908 0.232 1.667 1.00 0.00 C ATOM 186 O HIS A 13 -10.413 0.325 0.559 1.00 0.00 O ATOM 187 CB HIS A 13 -13.210 -0.136 0.657 1.00 0.00 C ATOM 188 CG HIS A 13 -12.778 -1.036 -0.506 1.00 0.00 C ATOM 189 ND1 HIS A 13 -12.289 -0.617 -1.626 1.00 0.00 N ATOM 190 CD2 HIS A 13 -12.799 -2.412 -0.638 1.00 0.00 C ATOM 191 CE1 HIS A 13 -12.026 -1.627 -2.393 1.00 0.00 C ATOM 192 NE2 HIS A 13 -12.329 -2.765 -1.818 1.00 0.00 N ATOM 0 H HIS A 13 -13.398 1.092 2.917 1.00 0.00 H new ATOM 0 HA HIS A 13 -12.137 -1.459 2.010 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -14.248 -0.339 0.921 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -13.156 0.911 0.359 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -13.150 -3.099 0.117 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.608 -1.542 -3.385 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.225 -3.707 -2.196 1.00 0.00 H new ATOM 200 N HIS A 14 -10.324 0.636 2.764 1.00 0.00 N ATOM 201 CA HIS A 14 -8.968 1.259 2.721 1.00 0.00 C ATOM 202 C HIS A 14 -7.926 0.213 3.135 1.00 0.00 C ATOM 203 O HIS A 14 -7.037 0.460 3.930 1.00 0.00 O ATOM 204 CB HIS A 14 -8.937 2.464 3.671 1.00 0.00 C ATOM 205 CG HIS A 14 -7.757 3.379 3.293 1.00 0.00 C ATOM 206 ND1 HIS A 14 -6.677 3.001 2.688 1.00 0.00 N ATOM 207 CD2 HIS A 14 -7.574 4.736 3.492 1.00 0.00 C ATOM 208 CE1 HIS A 14 -5.889 4.015 2.521 1.00 0.00 C ATOM 209 NE2 HIS A 14 -6.408 5.116 3.006 1.00 0.00 N ATOM 0 H HIS A 14 -10.732 0.560 3.696 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.739 1.604 1.713 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.875 3.016 3.608 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.835 2.126 4.702 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -8.284 5.390 3.976 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -4.923 3.960 2.041 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.003 6.052 3.007 1.00 0.00 H new ATOM 217 N GLN A 15 -8.080 -0.952 2.556 1.00 0.00 N ATOM 218 CA GLN A 15 -7.156 -2.090 2.836 1.00 0.00 C ATOM 219 C GLN A 15 -5.716 -1.747 2.402 1.00 0.00 C ATOM 220 O GLN A 15 -4.802 -2.516 2.622 1.00 0.00 O ATOM 221 CB GLN A 15 -7.662 -3.334 2.072 1.00 0.00 C ATOM 222 CG GLN A 15 -9.127 -3.664 2.483 1.00 0.00 C ATOM 223 CD GLN A 15 -10.046 -3.550 1.257 1.00 0.00 C ATOM 224 OE1 GLN A 15 -10.835 -4.428 0.970 1.00 0.00 O ATOM 225 NE2 GLN A 15 -9.975 -2.484 0.506 1.00 0.00 N ATOM 0 H GLN A 15 -8.822 -1.164 1.889 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.141 -2.290 3.907 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.610 -3.155 0.998 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.017 -4.187 2.285 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.181 -4.671 2.898 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.459 -2.980 3.264 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -9.316 -1.740 0.737 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -10.578 -2.395 -0.312 1.00 0.00 H new ATOM 234 N LYS A 16 -5.562 -0.596 1.795 1.00 0.00 N ATOM 235 CA LYS A 16 -4.240 -0.115 1.318 1.00 0.00 C ATOM 236 C LYS A 16 -3.437 0.496 2.477 1.00 0.00 C ATOM 237 O LYS A 16 -2.251 0.266 2.591 1.00 0.00 O ATOM 238 CB LYS A 16 -4.459 0.950 0.236 1.00 0.00 C ATOM 239 CG LYS A 16 -5.303 0.387 -0.945 1.00 0.00 C ATOM 240 CD LYS A 16 -6.522 1.305 -1.224 1.00 0.00 C ATOM 241 CE LYS A 16 -6.056 2.689 -1.739 1.00 0.00 C ATOM 242 NZ LYS A 16 -6.065 3.683 -0.627 1.00 0.00 N ATOM 0 H LYS A 16 -6.330 0.048 1.607 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.680 -0.958 0.912 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.965 1.813 0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.495 1.298 -0.136 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.684 0.312 -1.839 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.645 -0.621 -0.708 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.175 0.838 -1.961 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.107 1.428 -0.313 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.053 2.610 -2.158 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.711 3.026 -2.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.223 4.635 -1.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.827 3.450 0.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.151 3.658 -0.132 1.00 0.00 H new ATOM 256 N LEU A 17 -4.121 1.256 3.301 1.00 0.00 N ATOM 257 CA LEU A 17 -3.492 1.936 4.484 1.00 0.00 C ATOM 258 C LEU A 17 -2.484 1.067 5.252 1.00 0.00 C ATOM 259 O LEU A 17 -1.379 1.498 5.521 1.00 0.00 O ATOM 260 CB LEU A 17 -4.620 2.386 5.444 1.00 0.00 C ATOM 261 CG LEU A 17 -4.127 3.555 6.344 1.00 0.00 C ATOM 262 CD1 LEU A 17 -4.248 4.896 5.585 1.00 0.00 C ATOM 263 CD2 LEU A 17 -5.000 3.618 7.613 1.00 0.00 C ATOM 0 H LEU A 17 -5.119 1.439 3.200 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.922 2.781 4.098 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.491 2.702 4.870 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.935 1.547 6.065 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.084 3.385 6.611 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.900 5.708 6.224 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.639 4.859 4.681 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.290 5.068 5.314 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.660 4.436 8.249 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.040 3.786 7.331 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.919 2.677 8.158 1.00 0.00 H new ATOM 275 N VAL A 18 -2.902 -0.128 5.576 1.00 0.00 N ATOM 276 CA VAL A 18 -2.032 -1.083 6.322 1.00 0.00 C ATOM 277 C VAL A 18 -0.665 -1.234 5.633 1.00 0.00 C ATOM 278 O VAL A 18 0.360 -0.925 6.206 1.00 0.00 O ATOM 279 CB VAL A 18 -2.790 -2.440 6.401 1.00 0.00 C ATOM 280 CG1 VAL A 18 -4.081 -2.236 7.205 1.00 0.00 C ATOM 281 CG2 VAL A 18 -3.178 -2.945 4.998 1.00 0.00 C ATOM 0 H VAL A 18 -3.829 -0.489 5.350 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.829 -0.713 7.327 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.135 -3.172 6.874 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.623 -3.180 7.269 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.834 -1.891 8.209 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.705 -1.492 6.709 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.706 -3.895 5.086 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.825 -2.214 4.514 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.278 -3.085 4.400 1.00 0.00 H new ATOM 291 N PHE A 19 -0.681 -1.694 4.409 1.00 0.00 N ATOM 292 CA PHE A 19 0.582 -1.886 3.644 1.00 0.00 C ATOM 293 C PHE A 19 1.316 -0.579 3.491 1.00 0.00 C ATOM 294 O PHE A 19 2.507 -0.543 3.690 1.00 0.00 O ATOM 295 CB PHE A 19 0.274 -2.434 2.261 1.00 0.00 C ATOM 296 CG PHE A 19 -0.649 -3.632 2.434 1.00 0.00 C ATOM 297 CD1 PHE A 19 -0.228 -4.734 3.150 1.00 0.00 C ATOM 298 CD2 PHE A 19 -1.905 -3.609 1.874 1.00 0.00 C ATOM 299 CE1 PHE A 19 -1.068 -5.818 3.304 1.00 0.00 C ATOM 300 CE2 PHE A 19 -2.748 -4.690 2.025 1.00 0.00 C ATOM 301 CZ PHE A 19 -2.329 -5.794 2.740 1.00 0.00 C ATOM 0 H PHE A 19 -1.529 -1.948 3.902 1.00 0.00 H new ATOM 0 HA PHE A 19 1.206 -2.589 4.195 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.201 -1.671 1.644 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.192 -2.729 1.753 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.758 -4.748 3.590 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.231 -2.744 1.316 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.741 -6.682 3.863 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.734 -4.673 1.585 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.988 -6.641 2.859 1.00 0.00 H new ATOM 311 N PHE A 20 0.583 0.446 3.150 1.00 0.00 N ATOM 312 CA PHE A 20 1.161 1.806 2.960 1.00 0.00 C ATOM 313 C PHE A 20 2.056 2.269 4.127 1.00 0.00 C ATOM 314 O PHE A 20 2.698 3.293 4.017 1.00 0.00 O ATOM 315 CB PHE A 20 -0.023 2.771 2.756 1.00 0.00 C ATOM 316 CG PHE A 20 0.465 4.093 2.157 1.00 0.00 C ATOM 317 CD1 PHE A 20 0.795 4.173 0.818 1.00 0.00 C ATOM 318 CD2 PHE A 20 0.580 5.218 2.952 1.00 0.00 C ATOM 319 CE1 PHE A 20 1.235 5.364 0.279 1.00 0.00 C ATOM 320 CE2 PHE A 20 1.020 6.409 2.415 1.00 0.00 C ATOM 321 CZ PHE A 20 1.347 6.483 1.077 1.00 0.00 C ATOM 0 H PHE A 20 -0.423 0.394 2.991 1.00 0.00 H new ATOM 0 HA PHE A 20 1.824 1.790 2.095 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.762 2.316 2.096 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.518 2.957 3.709 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.708 3.299 0.190 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.324 5.164 4.000 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.492 5.420 -0.768 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.109 7.284 3.042 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.690 7.416 0.655 1.00 0.00 H new ATOM 331 N ALA A 21 2.058 1.512 5.198 1.00 0.00 N ATOM 332 CA ALA A 21 2.872 1.806 6.404 1.00 0.00 C ATOM 333 C ALA A 21 3.847 0.631 6.586 1.00 0.00 C ATOM 334 O ALA A 21 5.045 0.802 6.681 1.00 0.00 O ATOM 335 CB ALA A 21 1.941 1.935 7.616 1.00 0.00 C ATOM 0 H ALA A 21 1.498 0.663 5.280 1.00 0.00 H new ATOM 0 HA ALA A 21 3.426 2.739 6.302 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.531 2.151 8.507 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.232 2.745 7.445 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.398 1.001 7.759 1.00 0.00 H new ATOM 341 N GLU A 22 3.305 -0.555 6.623 1.00 0.00 N ATOM 342 CA GLU A 22 4.139 -1.784 6.797 1.00 0.00 C ATOM 343 C GLU A 22 5.263 -1.923 5.757 1.00 0.00 C ATOM 344 O GLU A 22 6.352 -2.349 6.076 1.00 0.00 O ATOM 345 CB GLU A 22 3.218 -2.984 6.717 1.00 0.00 C ATOM 346 CG GLU A 22 2.191 -2.925 7.863 1.00 0.00 C ATOM 347 CD GLU A 22 0.784 -3.444 7.473 1.00 0.00 C ATOM 348 OE1 GLU A 22 0.634 -4.065 6.430 1.00 0.00 O ATOM 349 OE2 GLU A 22 -0.093 -3.174 8.277 1.00 0.00 O ATOM 0 H GLU A 22 2.304 -0.730 6.539 1.00 0.00 H new ATOM 0 HA GLU A 22 4.636 -1.715 7.764 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.705 -2.997 5.756 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.798 -3.905 6.782 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.564 -3.512 8.702 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.105 -1.895 8.208 1.00 0.00 H new ATOM 356 N ASP A 23 4.963 -1.551 4.544 1.00 0.00 N ATOM 357 CA ASP A 23 5.927 -1.620 3.412 1.00 0.00 C ATOM 358 C ASP A 23 7.050 -0.606 3.575 1.00 0.00 C ATOM 359 O ASP A 23 8.189 -0.884 3.251 1.00 0.00 O ATOM 360 CB ASP A 23 5.117 -1.372 2.095 1.00 0.00 C ATOM 361 CG ASP A 23 5.106 0.124 1.704 1.00 0.00 C ATOM 362 OD1 ASP A 23 4.245 0.825 2.209 1.00 0.00 O ATOM 363 OD2 ASP A 23 5.969 0.483 0.919 1.00 0.00 O ATOM 0 H ASP A 23 4.047 -1.186 4.282 1.00 0.00 H new ATOM 0 HA ASP A 23 6.407 -2.598 3.382 1.00 0.00 H new ATOM 0 HB2 ASP A 23 5.552 -1.957 1.285 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.093 -1.721 2.226 1.00 0.00 H new ATOM 368 N VAL A 24 6.676 0.542 4.072 1.00 0.00 N ATOM 369 CA VAL A 24 7.664 1.632 4.290 1.00 0.00 C ATOM 370 C VAL A 24 8.660 1.073 5.301 1.00 0.00 C ATOM 371 O VAL A 24 9.859 1.167 5.127 1.00 0.00 O ATOM 372 CB VAL A 24 6.898 2.909 4.807 1.00 0.00 C ATOM 373 CG1 VAL A 24 5.431 2.927 4.290 1.00 0.00 C ATOM 374 CG2 VAL A 24 6.965 3.177 6.337 1.00 0.00 C ATOM 0 H VAL A 24 5.718 0.771 4.338 1.00 0.00 H new ATOM 0 HA VAL A 24 8.195 1.941 3.389 1.00 0.00 H new ATOM 0 HB VAL A 24 7.450 3.744 4.375 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.925 3.818 4.661 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.429 2.936 3.200 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.909 2.039 4.646 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.402 4.080 6.573 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.535 2.331 6.874 1.00 0.00 H new ATOM 0 HG23 VAL A 24 8.004 3.308 6.638 1.00 0.00 H new ATOM 384 N GLY A 25 8.097 0.502 6.334 1.00 0.00 N ATOM 385 CA GLY A 25 8.914 -0.112 7.413 1.00 0.00 C ATOM 386 C GLY A 25 9.781 -1.222 6.793 1.00 0.00 C ATOM 387 O GLY A 25 10.966 -1.298 7.054 1.00 0.00 O ATOM 0 H GLY A 25 7.089 0.436 6.474 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.544 0.641 7.887 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.269 -0.523 8.190 1.00 0.00 H new ATOM 391 N SER A 26 9.156 -2.047 5.981 1.00 0.00 N ATOM 392 CA SER A 26 9.860 -3.168 5.305 1.00 0.00 C ATOM 393 C SER A 26 10.361 -2.700 3.926 1.00 0.00 C ATOM 394 O SER A 26 10.292 -3.428 2.955 1.00 0.00 O ATOM 395 CB SER A 26 8.862 -4.339 5.181 1.00 0.00 C ATOM 396 OG SER A 26 9.663 -5.450 4.803 1.00 0.00 O ATOM 0 H SER A 26 8.163 -1.981 5.759 1.00 0.00 H new ATOM 0 HA SER A 26 10.730 -3.496 5.875 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.347 -4.523 6.124 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.095 -4.130 4.435 1.00 0.00 H new ATOM 0 HG SER A 26 10.202 -5.213 4.019 1.00 0.00 H new ATOM 402 N ASN A 27 10.851 -1.485 3.899 1.00 0.00 N ATOM 403 CA ASN A 27 11.384 -0.866 2.645 1.00 0.00 C ATOM 404 C ASN A 27 12.357 -1.778 1.891 1.00 0.00 C ATOM 405 O ASN A 27 13.054 -2.586 2.474 1.00 0.00 O ATOM 406 CB ASN A 27 12.098 0.454 2.991 1.00 0.00 C ATOM 407 CG ASN A 27 12.773 0.391 4.353 1.00 0.00 C ATOM 408 OD1 ASN A 27 13.378 -0.591 4.736 1.00 0.00 O ATOM 409 ND2 ASN A 27 12.689 1.438 5.114 1.00 0.00 N ATOM 0 H ASN A 27 10.905 -0.879 4.718 1.00 0.00 H new ATOM 0 HA ASN A 27 10.531 -0.692 1.990 1.00 0.00 H new ATOM 0 HB2 ASN A 27 12.842 0.676 2.226 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.377 1.271 2.980 1.00 0.00 H new ATOM 0 HD21 ASN A 27 13.131 1.437 6.033 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.181 2.262 4.793 1.00 0.00 H new ATOM 416 N LYS A 28 12.356 -1.594 0.598 1.00 0.00 N ATOM 417 CA LYS A 28 13.226 -2.379 -0.321 1.00 0.00 C ATOM 418 C LYS A 28 13.261 -1.628 -1.658 1.00 0.00 C ATOM 419 O LYS A 28 13.163 -2.218 -2.717 1.00 0.00 O ATOM 420 CB LYS A 28 12.623 -3.806 -0.491 1.00 0.00 C ATOM 421 CG LYS A 28 11.174 -3.729 -1.086 1.00 0.00 C ATOM 422 CD LYS A 28 10.148 -4.425 -0.151 1.00 0.00 C ATOM 423 CE LYS A 28 8.866 -3.570 -0.045 1.00 0.00 C ATOM 424 NZ LYS A 28 9.145 -2.310 0.702 1.00 0.00 N ATOM 0 H LYS A 28 11.767 -0.908 0.127 1.00 0.00 H new ATOM 0 HA LYS A 28 14.239 -2.487 0.067 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.260 -4.399 -1.147 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.599 -4.313 0.474 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.891 -2.686 -1.229 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.155 -4.202 -2.068 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.904 -5.415 -0.537 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.583 -4.567 0.838 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.494 -3.335 -1.042 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.084 -4.136 0.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.247 -1.844 0.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.666 -2.532 1.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.717 -1.675 0.110 1.00 0.00 H new ATOM 438 N GLY A 29 13.396 -0.327 -1.567 1.00 0.00 N ATOM 439 CA GLY A 29 13.437 0.530 -2.792 1.00 0.00 C ATOM 440 C GLY A 29 12.197 0.275 -3.671 1.00 0.00 C ATOM 441 O GLY A 29 12.203 0.561 -4.852 1.00 0.00 O ATOM 0 H GLY A 29 13.480 0.182 -0.687 1.00 0.00 H new ATOM 0 HA2 GLY A 29 13.478 1.581 -2.506 1.00 0.00 H new ATOM 0 HA3 GLY A 29 14.343 0.319 -3.361 1.00 0.00 H new ATOM 445 N ALA A 30 11.178 -0.262 -3.040 1.00 0.00 N ATOM 446 CA ALA A 30 9.882 -0.590 -3.712 1.00 0.00 C ATOM 447 C ALA A 30 10.071 -1.506 -4.939 1.00 0.00 C ATOM 448 O ALA A 30 9.221 -1.583 -5.804 1.00 0.00 O ATOM 449 CB ALA A 30 9.206 0.735 -4.117 1.00 0.00 C ATOM 0 H ALA A 30 11.196 -0.494 -2.047 1.00 0.00 H new ATOM 0 HA ALA A 30 9.253 -1.145 -3.016 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.257 0.524 -4.610 1.00 0.00 H new ATOM 0 HB2 ALA A 30 9.026 1.338 -3.227 1.00 0.00 H new ATOM 0 HB3 ALA A 30 9.856 1.281 -4.800 1.00 0.00 H new ATOM 455 N ILE A 31 11.190 -2.194 -4.982 1.00 0.00 N ATOM 456 CA ILE A 31 11.499 -3.119 -6.116 1.00 0.00 C ATOM 457 C ILE A 31 10.376 -4.156 -6.306 1.00 0.00 C ATOM 458 O ILE A 31 10.169 -4.653 -7.396 1.00 0.00 O ATOM 459 CB ILE A 31 12.842 -3.810 -5.812 1.00 0.00 C ATOM 460 CG1 ILE A 31 13.976 -2.740 -5.739 1.00 0.00 C ATOM 461 CG2 ILE A 31 13.190 -4.846 -6.912 1.00 0.00 C ATOM 462 CD1 ILE A 31 15.170 -3.288 -4.932 1.00 0.00 C ATOM 0 H ILE A 31 11.913 -2.150 -4.264 1.00 0.00 H new ATOM 0 HA ILE A 31 11.571 -2.556 -7.047 1.00 0.00 H new ATOM 0 HB ILE A 31 12.754 -4.328 -4.857 1.00 0.00 H new ATOM 0 HG12 ILE A 31 14.299 -2.472 -6.745 1.00 0.00 H new ATOM 0 HG13 ILE A 31 13.599 -1.830 -5.272 1.00 0.00 H new ATOM 0 HG21 ILE A 31 14.142 -5.321 -6.676 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.408 -5.604 -6.959 1.00 0.00 H new ATOM 0 HG23 ILE A 31 13.265 -4.342 -7.876 1.00 0.00 H new ATOM 0 HD11 ILE A 31 15.956 -2.534 -4.887 1.00 0.00 H new ATOM 0 HD12 ILE A 31 14.844 -3.533 -3.921 1.00 0.00 H new ATOM 0 HD13 ILE A 31 15.556 -4.185 -5.416 1.00 0.00 H new ATOM 474 N ILE A 32 9.692 -4.434 -5.222 1.00 0.00 N ATOM 475 CA ILE A 32 8.562 -5.415 -5.213 1.00 0.00 C ATOM 476 C ILE A 32 7.547 -5.133 -6.342 1.00 0.00 C ATOM 477 O ILE A 32 6.920 -6.042 -6.851 1.00 0.00 O ATOM 478 CB ILE A 32 7.882 -5.337 -3.813 1.00 0.00 C ATOM 479 CG1 ILE A 32 6.824 -6.468 -3.674 1.00 0.00 C ATOM 480 CG2 ILE A 32 7.213 -3.952 -3.599 1.00 0.00 C ATOM 481 CD1 ILE A 32 6.562 -6.765 -2.186 1.00 0.00 C ATOM 0 H ILE A 32 9.877 -4.007 -4.315 1.00 0.00 H new ATOM 0 HA ILE A 32 8.945 -6.419 -5.395 1.00 0.00 H new ATOM 0 HB ILE A 32 8.649 -5.467 -3.050 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.896 -6.171 -4.163 1.00 0.00 H new ATOM 0 HG13 ILE A 32 7.175 -7.369 -4.177 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.745 -3.922 -2.615 1.00 0.00 H new ATOM 0 HG22 ILE A 32 7.968 -3.169 -3.666 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.455 -3.792 -4.366 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.820 -7.558 -2.099 1.00 0.00 H new ATOM 0 HD12 ILE A 32 7.490 -7.082 -1.709 1.00 0.00 H new ATOM 0 HD13 ILE A 32 6.191 -5.865 -1.695 1.00 0.00 H new ATOM 493 N GLY A 33 7.432 -3.874 -6.688 1.00 0.00 N ATOM 494 CA GLY A 33 6.500 -3.426 -7.763 1.00 0.00 C ATOM 495 C GLY A 33 7.356 -2.998 -8.956 1.00 0.00 C ATOM 496 O GLY A 33 7.019 -3.259 -10.095 1.00 0.00 O ATOM 0 H GLY A 33 7.963 -3.118 -6.255 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.823 -4.232 -8.045 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.882 -2.598 -7.416 1.00 0.00 H new ATOM 500 N LEU A 34 8.449 -2.343 -8.636 1.00 0.00 N ATOM 501 CA LEU A 34 9.418 -1.843 -9.665 1.00 0.00 C ATOM 502 C LEU A 34 8.726 -0.900 -10.665 1.00 0.00 C ATOM 503 O LEU A 34 9.065 -0.831 -11.832 1.00 0.00 O ATOM 504 CB LEU A 34 10.044 -3.085 -10.390 1.00 0.00 C ATOM 505 CG LEU A 34 11.590 -3.051 -10.265 1.00 0.00 C ATOM 506 CD1 LEU A 34 12.167 -4.415 -10.700 1.00 0.00 C ATOM 507 CD2 LEU A 34 12.167 -1.941 -11.170 1.00 0.00 C ATOM 0 H LEU A 34 8.716 -2.129 -7.675 1.00 0.00 H new ATOM 0 HA LEU A 34 10.206 -1.264 -9.184 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.656 -4.005 -9.953 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.756 -3.086 -11.441 1.00 0.00 H new ATOM 0 HG LEU A 34 11.862 -2.847 -9.229 1.00 0.00 H new ATOM 0 HD11 LEU A 34 13.253 -4.395 -10.613 1.00 0.00 H new ATOM 0 HD12 LEU A 34 11.766 -5.201 -10.059 1.00 0.00 H new ATOM 0 HD13 LEU A 34 11.889 -4.614 -11.735 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.253 -1.923 -11.077 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.895 -2.139 -12.207 1.00 0.00 H new ATOM 0 HD23 LEU A 34 11.761 -0.976 -10.866 1.00 0.00 H new HETATM 519 N SME A 35 7.763 -0.195 -10.134 1.00 0.00 N HETATM 520 CA SME A 35 6.958 0.781 -10.922 1.00 0.00 C HETATM 521 CB SME A 35 5.987 -0.007 -11.847 1.00 0.00 C HETATM 522 CG SME A 35 5.729 0.796 -13.133 1.00 0.00 C HETATM 523 S SME A 35 4.691 -0.181 -14.233 1.00 0.00 S HETATM 524 OE SME A 35 5.421 -1.423 -14.572 1.00 0.00 O HETATM 525 CE SME A 35 4.760 0.909 -15.665 1.00 0.00 C HETATM 526 C SME A 35 6.186 1.682 -9.946 1.00 0.00 C HETATM 527 O SME A 35 5.088 2.131 -10.217 1.00 0.00 O HETATM 0 HG3 SME A 35 5.241 1.741 -12.895 1.00 0.00 H new HETATM 0 HG2 SME A 35 6.673 1.038 -13.622 1.00 0.00 H new HETATM 0 HE3 SME A 35 4.171 0.482 -16.476 1.00 0.00 H new HETATM 0 HE2 SME A 35 4.356 1.886 -15.399 1.00 0.00 H new HETATM 0 HE1 SME A 35 5.795 1.020 -15.988 1.00 0.00 H new HETATM 0 HB3 SME A 35 6.413 -0.979 -12.094 1.00 0.00 H new HETATM 0 HB2 SME A 35 5.047 -0.193 -11.328 1.00 0.00 H new HETATM 0 HA SME A 35 7.598 1.408 -11.543 1.00 0.00 H new ATOM 537 N VAL A 36 6.817 1.912 -8.824 1.00 0.00 N ATOM 538 CA VAL A 36 6.239 2.762 -7.742 1.00 0.00 C ATOM 539 C VAL A 36 5.970 4.190 -8.236 1.00 0.00 C ATOM 540 O VAL A 36 4.947 4.778 -7.942 1.00 0.00 O ATOM 541 CB VAL A 36 7.242 2.751 -6.554 1.00 0.00 C ATOM 542 CG1 VAL A 36 8.552 3.520 -6.877 1.00 0.00 C ATOM 543 CG2 VAL A 36 6.584 3.346 -5.291 1.00 0.00 C ATOM 0 H VAL A 36 7.739 1.533 -8.607 1.00 0.00 H new ATOM 0 HA VAL A 36 5.275 2.364 -7.424 1.00 0.00 H new ATOM 0 HB VAL A 36 7.509 1.710 -6.374 1.00 0.00 H new ATOM 0 HG11 VAL A 36 9.218 3.482 -6.015 1.00 0.00 H new ATOM 0 HG12 VAL A 36 9.042 3.060 -7.735 1.00 0.00 H new ATOM 0 HG13 VAL A 36 8.317 4.559 -7.108 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.298 3.332 -4.468 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.279 4.374 -5.489 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.709 2.753 -5.023 1.00 0.00 H new ATOM 553 N GLY A 37 6.928 4.679 -8.978 1.00 0.00 N ATOM 554 CA GLY A 37 6.865 6.054 -9.561 1.00 0.00 C ATOM 555 C GLY A 37 8.158 6.802 -9.221 1.00 0.00 C ATOM 556 O GLY A 37 8.146 7.993 -8.978 1.00 0.00 O ATOM 0 H GLY A 37 7.778 4.166 -9.212 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.736 5.999 -10.642 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.004 6.592 -9.164 1.00 0.00 H new ATOM 560 N GLY A 38 9.238 6.063 -9.219 1.00 0.00 N ATOM 561 CA GLY A 38 10.576 6.631 -8.909 1.00 0.00 C ATOM 562 C GLY A 38 11.647 5.581 -9.204 1.00 0.00 C ATOM 563 O GLY A 38 12.507 5.317 -8.385 1.00 0.00 O ATOM 0 H GLY A 38 9.243 5.064 -9.425 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.752 7.526 -9.506 1.00 0.00 H new ATOM 0 HA3 GLY A 38 10.623 6.932 -7.862 1.00 0.00 H new ATOM 567 N VAL A 39 11.550 5.019 -10.382 1.00 0.00 N ATOM 568 CA VAL A 39 12.505 3.972 -10.846 1.00 0.00 C ATOM 569 C VAL A 39 13.584 4.640 -11.716 1.00 0.00 C ATOM 570 O VAL A 39 14.083 4.070 -12.668 1.00 0.00 O ATOM 571 CB VAL A 39 11.702 2.894 -11.648 1.00 0.00 C ATOM 572 CG1 VAL A 39 12.538 1.599 -11.774 1.00 0.00 C ATOM 573 CG2 VAL A 39 10.382 2.547 -10.911 1.00 0.00 C ATOM 0 H VAL A 39 10.825 5.252 -11.061 1.00 0.00 H new ATOM 0 HA VAL A 39 13.000 3.482 -10.007 1.00 0.00 H new ATOM 0 HB VAL A 39 11.481 3.300 -12.635 1.00 0.00 H new ATOM 0 HG11 VAL A 39 11.972 0.854 -12.333 1.00 0.00 H new ATOM 0 HG12 VAL A 39 13.469 1.816 -12.298 1.00 0.00 H new ATOM 0 HG13 VAL A 39 12.763 1.213 -10.780 1.00 0.00 H new ATOM 0 HG21 VAL A 39 9.834 1.796 -11.480 1.00 0.00 H new ATOM 0 HG22 VAL A 39 10.611 2.155 -9.920 1.00 0.00 H new ATOM 0 HG23 VAL A 39 9.772 3.445 -10.814 1.00 0.00 H new ATOM 583 N VAL A 40 13.898 5.853 -11.329 1.00 0.00 N ATOM 584 CA VAL A 40 14.920 6.707 -12.014 1.00 0.00 C ATOM 585 C VAL A 40 14.576 6.898 -13.514 1.00 0.00 C ATOM 586 O VAL A 40 13.896 7.878 -13.767 1.00 0.00 O ATOM 587 CB VAL A 40 16.325 6.030 -11.817 1.00 0.00 C ATOM 588 CG1 VAL A 40 17.434 6.931 -12.413 1.00 0.00 C ATOM 589 CG2 VAL A 40 16.599 5.841 -10.307 1.00 0.00 C ATOM 590 OXT VAL A 40 14.991 6.082 -14.323 1.00 0.00 O ATOM 0 H VAL A 40 13.464 6.307 -10.525 1.00 0.00 H new ATOM 0 HA VAL A 40 14.932 7.705 -11.577 1.00 0.00 H new ATOM 0 HB VAL A 40 16.325 5.064 -12.323 1.00 0.00 H new ATOM 0 HG11 VAL A 40 18.404 6.455 -12.272 1.00 0.00 H new ATOM 0 HG12 VAL A 40 17.252 7.076 -13.478 1.00 0.00 H new ATOM 0 HG13 VAL A 40 17.428 7.897 -11.909 1.00 0.00 H new ATOM 0 HG21 VAL A 40 17.573 5.372 -10.170 1.00 0.00 H new ATOM 0 HG22 VAL A 40 16.591 6.812 -9.811 1.00 0.00 H new ATOM 0 HG23 VAL A 40 15.826 5.206 -9.874 1.00 0.00 H new TER 600 VAL A 40