USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=7 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 13 HIS : no HD1:sc= -0.756 K(o=-1.5,f=-0.69) USER MOD Set 1.2: A 15 GLN : amide:sc= -0.694 K(o=-1.5,f=0.48) USER MOD Single : A 1 ASP N :NH3+ -127:sc= 0.00374 (180deg=-0.128) USER MOD Single : A 6 HIS : no HE2:sc= -0.32 K(o=-0.32,f=-2.4) USER MOD Single : A 8 SER OG : rot -47:sc= 1.11 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -2.27 K(o=-2.3,f=-3.9) USER MOD Single : A 16 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0186) USER MOD Single : A 26 SER OG : rot -47:sc= 0.225 USER MOD Single : A 27 ASN : amide:sc= -0.52 X(o=-0.52,f=-0.78) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SME CE :methyl -164:sc= 0 (180deg=-0.216) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 8.726 -16.365 15.636 1.00 0.00 N ATOM 2 CA ASP A 1 7.346 -15.949 15.253 1.00 0.00 C ATOM 3 C ASP A 1 7.234 -15.860 13.726 1.00 0.00 C ATOM 4 O ASP A 1 8.170 -15.469 13.057 1.00 0.00 O ATOM 5 CB ASP A 1 7.018 -14.574 15.861 1.00 0.00 C ATOM 6 CG ASP A 1 7.059 -14.678 17.395 1.00 0.00 C ATOM 7 OD1 ASP A 1 6.013 -14.979 17.947 1.00 0.00 O ATOM 8 OD2 ASP A 1 8.134 -14.454 17.927 1.00 0.00 O ATOM 0 H1 ASP A 1 8.677 -17.190 16.267 1.00 0.00 H new ATOM 0 H2 ASP A 1 9.263 -16.614 14.781 1.00 0.00 H new ATOM 0 H3 ASP A 1 9.201 -15.581 16.127 1.00 0.00 H new ATOM 0 HA ASP A 1 6.642 -16.690 15.632 1.00 0.00 H new ATOM 0 HB2 ASP A 1 7.735 -13.830 15.516 1.00 0.00 H new ATOM 0 HB3 ASP A 1 6.033 -14.243 15.533 1.00 0.00 H new ATOM 15 N ALA A 2 6.079 -16.229 13.228 1.00 0.00 N ATOM 16 CA ALA A 2 5.815 -16.199 11.760 1.00 0.00 C ATOM 17 C ALA A 2 4.310 -16.380 11.515 1.00 0.00 C ATOM 18 O ALA A 2 3.808 -17.488 11.508 1.00 0.00 O ATOM 19 CB ALA A 2 6.608 -17.335 11.077 1.00 0.00 C ATOM 0 H ALA A 2 5.294 -16.556 13.791 1.00 0.00 H new ATOM 0 HA ALA A 2 6.132 -15.244 11.342 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.418 -17.317 10.004 1.00 0.00 H new ATOM 0 HB2 ALA A 2 7.674 -17.196 11.259 1.00 0.00 H new ATOM 0 HB3 ALA A 2 6.293 -18.295 11.485 1.00 0.00 H new ATOM 25 N GLU A 3 3.642 -15.271 11.323 1.00 0.00 N ATOM 26 CA GLU A 3 2.183 -15.264 11.071 1.00 0.00 C ATOM 27 C GLU A 3 1.873 -14.282 9.934 1.00 0.00 C ATOM 28 O GLU A 3 1.580 -13.120 10.153 1.00 0.00 O ATOM 29 CB GLU A 3 1.477 -14.854 12.380 1.00 0.00 C ATOM 30 CG GLU A 3 0.019 -15.332 12.345 1.00 0.00 C ATOM 31 CD GLU A 3 -0.821 -14.430 11.419 1.00 0.00 C ATOM 32 OE1 GLU A 3 -1.167 -13.352 11.875 1.00 0.00 O ATOM 33 OE2 GLU A 3 -1.070 -14.868 10.307 1.00 0.00 O ATOM 0 H GLU A 3 4.069 -14.345 11.332 1.00 0.00 H new ATOM 0 HA GLU A 3 1.827 -16.249 10.768 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.993 -15.289 13.236 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.513 -13.771 12.502 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.024 -16.363 11.995 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.399 -15.320 13.352 1.00 0.00 H new ATOM 40 N PHE A 4 1.955 -14.800 8.736 1.00 0.00 N ATOM 41 CA PHE A 4 1.682 -13.982 7.520 1.00 0.00 C ATOM 42 C PHE A 4 0.206 -13.551 7.516 1.00 0.00 C ATOM 43 O PHE A 4 -0.685 -14.378 7.554 1.00 0.00 O ATOM 44 CB PHE A 4 2.008 -14.827 6.256 1.00 0.00 C ATOM 45 CG PHE A 4 1.478 -16.272 6.370 1.00 0.00 C ATOM 46 CD1 PHE A 4 2.248 -17.258 6.961 1.00 0.00 C ATOM 47 CD2 PHE A 4 0.226 -16.605 5.882 1.00 0.00 C ATOM 48 CE1 PHE A 4 1.776 -18.550 7.064 1.00 0.00 C ATOM 49 CE2 PHE A 4 -0.246 -17.896 5.983 1.00 0.00 C ATOM 50 CZ PHE A 4 0.529 -18.871 6.574 1.00 0.00 C ATOM 0 H PHE A 4 2.204 -15.771 8.548 1.00 0.00 H new ATOM 0 HA PHE A 4 2.306 -13.088 7.520 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.571 -14.349 5.379 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.087 -14.848 6.103 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.227 -17.014 7.345 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.387 -15.846 5.418 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.385 -19.311 7.529 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.224 -18.144 5.599 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.160 -19.883 6.653 1.00 0.00 H new ATOM 60 N ARG A 5 -0.001 -12.260 7.475 1.00 0.00 N ATOM 61 CA ARG A 5 -1.374 -11.695 7.468 1.00 0.00 C ATOM 62 C ARG A 5 -1.397 -10.424 6.603 1.00 0.00 C ATOM 63 O ARG A 5 -1.418 -9.311 7.095 1.00 0.00 O ATOM 64 CB ARG A 5 -1.764 -11.403 8.935 1.00 0.00 C ATOM 65 CG ARG A 5 -3.292 -11.203 9.035 1.00 0.00 C ATOM 66 CD ARG A 5 -3.833 -11.876 10.311 1.00 0.00 C ATOM 67 NE ARG A 5 -3.609 -13.352 10.199 1.00 0.00 N ATOM 68 CZ ARG A 5 -4.083 -14.188 11.088 1.00 0.00 C ATOM 69 NH1 ARG A 5 -4.774 -13.755 12.108 1.00 0.00 N ATOM 70 NH2 ARG A 5 -3.840 -15.458 10.922 1.00 0.00 N ATOM 0 H ARG A 5 0.743 -11.563 7.446 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.095 -12.391 7.039 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.452 -12.228 9.576 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.246 -10.511 9.289 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.527 -10.139 9.049 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.780 -11.626 8.157 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.326 -11.481 11.192 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.895 -11.662 10.432 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.074 -13.715 9.410 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.949 -12.756 12.218 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.138 -14.416 12.794 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.296 -15.772 10.119 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.194 -16.137 11.595 1.00 0.00 H new ATOM 84 N HIS A 6 -1.391 -10.657 5.316 1.00 0.00 N ATOM 85 CA HIS A 6 -1.411 -9.564 4.305 1.00 0.00 C ATOM 86 C HIS A 6 -2.846 -9.058 4.052 1.00 0.00 C ATOM 87 O HIS A 6 -3.219 -8.779 2.928 1.00 0.00 O ATOM 88 CB HIS A 6 -0.773 -10.128 3.013 1.00 0.00 C ATOM 89 CG HIS A 6 -1.494 -11.420 2.597 1.00 0.00 C ATOM 90 ND1 HIS A 6 -2.732 -11.499 2.230 1.00 0.00 N ATOM 91 CD2 HIS A 6 -1.032 -12.722 2.521 1.00 0.00 C ATOM 92 CE1 HIS A 6 -3.026 -12.729 1.950 1.00 0.00 C ATOM 93 NE2 HIS A 6 -1.998 -13.525 2.117 1.00 0.00 N ATOM 0 H HIS A 6 -1.372 -11.594 4.914 1.00 0.00 H new ATOM 0 HA HIS A 6 -0.847 -8.703 4.663 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.838 -9.391 2.213 1.00 0.00 H new ATOM 0 HB3 HIS A 6 0.286 -10.328 3.177 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -3.378 -10.712 2.170 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -0.026 -13.036 2.758 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -4.000 -13.059 1.619 1.00 0.00 H new ATOM 101 N ASP A 7 -3.603 -8.954 5.118 1.00 0.00 N ATOM 102 CA ASP A 7 -5.025 -8.482 5.049 1.00 0.00 C ATOM 103 C ASP A 7 -5.835 -9.388 4.097 1.00 0.00 C ATOM 104 O ASP A 7 -5.364 -10.452 3.739 1.00 0.00 O ATOM 105 CB ASP A 7 -4.994 -6.997 4.574 1.00 0.00 C ATOM 106 CG ASP A 7 -6.355 -6.293 4.745 1.00 0.00 C ATOM 107 OD1 ASP A 7 -7.036 -6.608 5.706 1.00 0.00 O ATOM 108 OD2 ASP A 7 -6.646 -5.466 3.897 1.00 0.00 O ATOM 0 H ASP A 7 -3.286 -9.183 6.060 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.517 -8.538 6.020 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.235 -6.455 5.138 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.699 -6.961 3.525 1.00 0.00 H new ATOM 113 N SER A 8 -7.018 -8.959 3.720 1.00 0.00 N ATOM 114 CA SER A 8 -7.908 -9.738 2.797 1.00 0.00 C ATOM 115 C SER A 8 -8.209 -11.159 3.316 1.00 0.00 C ATOM 116 O SER A 8 -7.962 -11.461 4.468 1.00 0.00 O ATOM 117 CB SER A 8 -7.222 -9.774 1.383 1.00 0.00 C ATOM 118 OG SER A 8 -6.308 -10.862 1.379 1.00 0.00 O ATOM 0 H SER A 8 -7.416 -8.071 4.025 1.00 0.00 H new ATOM 0 HA SER A 8 -8.878 -9.244 2.736 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.968 -9.897 0.598 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.703 -8.836 1.185 1.00 0.00 H new ATOM 0 HG SER A 8 -5.767 -10.838 2.196 1.00 0.00 H new ATOM 124 N GLY A 9 -8.739 -11.982 2.444 1.00 0.00 N ATOM 125 CA GLY A 9 -9.082 -13.391 2.818 1.00 0.00 C ATOM 126 C GLY A 9 -10.225 -13.372 3.837 1.00 0.00 C ATOM 127 O GLY A 9 -11.375 -13.224 3.472 1.00 0.00 O ATOM 0 H GLY A 9 -8.951 -11.735 1.477 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.376 -13.955 1.933 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.210 -13.892 3.239 1.00 0.00 H new ATOM 131 N TYR A 10 -9.860 -13.520 5.087 1.00 0.00 N ATOM 132 CA TYR A 10 -10.848 -13.520 6.199 1.00 0.00 C ATOM 133 C TYR A 10 -10.670 -12.186 6.926 1.00 0.00 C ATOM 134 O TYR A 10 -10.640 -12.105 8.140 1.00 0.00 O ATOM 135 CB TYR A 10 -10.554 -14.727 7.124 1.00 0.00 C ATOM 136 CG TYR A 10 -11.825 -15.067 7.923 1.00 0.00 C ATOM 137 CD1 TYR A 10 -12.872 -15.736 7.318 1.00 0.00 C ATOM 138 CD2 TYR A 10 -11.944 -14.708 9.254 1.00 0.00 C ATOM 139 CE1 TYR A 10 -14.014 -16.041 8.027 1.00 0.00 C ATOM 140 CE2 TYR A 10 -13.087 -15.015 9.962 1.00 0.00 C ATOM 141 CZ TYR A 10 -14.130 -15.681 9.354 1.00 0.00 C ATOM 142 OH TYR A 10 -15.274 -15.986 10.063 1.00 0.00 O ATOM 0 H TYR A 10 -8.892 -13.644 5.385 1.00 0.00 H new ATOM 0 HA TYR A 10 -11.877 -13.618 5.854 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -10.240 -15.587 6.532 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.735 -14.490 7.803 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -12.795 -16.023 6.280 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.136 -14.184 9.742 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -14.823 -16.565 7.541 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -13.166 -14.731 11.001 1.00 0.00 H new ATOM 0 HH TYR A 10 -15.185 -15.660 10.983 1.00 0.00 H new ATOM 152 N GLU A 11 -10.558 -11.166 6.113 1.00 0.00 N ATOM 153 CA GLU A 11 -10.375 -9.786 6.622 1.00 0.00 C ATOM 154 C GLU A 11 -10.735 -8.771 5.537 1.00 0.00 C ATOM 155 O GLU A 11 -10.897 -9.117 4.382 1.00 0.00 O ATOM 156 CB GLU A 11 -8.898 -9.613 7.053 1.00 0.00 C ATOM 157 CG GLU A 11 -8.826 -8.927 8.436 1.00 0.00 C ATOM 158 CD GLU A 11 -8.217 -7.519 8.286 1.00 0.00 C ATOM 159 OE1 GLU A 11 -8.981 -6.619 7.971 1.00 0.00 O ATOM 160 OE2 GLU A 11 -7.019 -7.418 8.493 1.00 0.00 O ATOM 0 H GLU A 11 -10.587 -11.241 5.096 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.031 -9.615 7.476 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -8.407 -10.585 7.094 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -8.363 -9.017 6.314 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -9.823 -8.858 8.871 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -8.221 -9.525 9.118 1.00 0.00 H new ATOM 167 N VAL A 12 -10.848 -7.539 5.965 1.00 0.00 N ATOM 168 CA VAL A 12 -11.192 -6.409 5.050 1.00 0.00 C ATOM 169 C VAL A 12 -10.152 -6.331 3.923 1.00 0.00 C ATOM 170 O VAL A 12 -9.094 -6.917 4.023 1.00 0.00 O ATOM 171 CB VAL A 12 -11.201 -5.090 5.869 1.00 0.00 C ATOM 172 CG1 VAL A 12 -11.729 -3.915 5.008 1.00 0.00 C ATOM 173 CG2 VAL A 12 -12.105 -5.248 7.114 1.00 0.00 C ATOM 0 H VAL A 12 -10.712 -7.263 6.937 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.176 -6.566 4.607 1.00 0.00 H new ATOM 0 HB VAL A 12 -10.178 -4.875 6.178 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -11.727 -3.000 5.601 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -11.086 -3.785 4.137 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -12.745 -4.133 4.680 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -12.106 -4.318 7.683 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -13.122 -5.481 6.798 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -11.725 -6.056 7.739 1.00 0.00 H new ATOM 183 N HIS A 13 -10.479 -5.612 2.883 1.00 0.00 N ATOM 184 CA HIS A 13 -9.549 -5.468 1.734 1.00 0.00 C ATOM 185 C HIS A 13 -8.878 -4.095 1.774 1.00 0.00 C ATOM 186 O HIS A 13 -8.620 -3.482 0.754 1.00 0.00 O ATOM 187 CB HIS A 13 -10.346 -5.655 0.427 1.00 0.00 C ATOM 188 CG HIS A 13 -9.348 -6.025 -0.674 1.00 0.00 C ATOM 189 ND1 HIS A 13 -8.890 -5.217 -1.573 1.00 0.00 N ATOM 190 CD2 HIS A 13 -8.733 -7.231 -0.950 1.00 0.00 C ATOM 191 CE1 HIS A 13 -8.063 -5.851 -2.344 1.00 0.00 C ATOM 192 NE2 HIS A 13 -7.935 -7.107 -1.993 1.00 0.00 N ATOM 0 H HIS A 13 -11.363 -5.113 2.783 1.00 0.00 H new ATOM 0 HA HIS A 13 -8.766 -6.224 1.787 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -11.095 -6.438 0.544 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -10.879 -4.740 0.169 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.884 -8.143 -0.392 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.542 -5.399 -3.175 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -7.353 -7.824 -2.426 1.00 0.00 H new ATOM 200 N HIS A 14 -8.615 -3.653 2.978 1.00 0.00 N ATOM 201 CA HIS A 14 -7.956 -2.330 3.175 1.00 0.00 C ATOM 202 C HIS A 14 -6.427 -2.493 3.077 1.00 0.00 C ATOM 203 O HIS A 14 -5.654 -1.933 3.832 1.00 0.00 O ATOM 204 CB HIS A 14 -8.399 -1.782 4.552 1.00 0.00 C ATOM 205 CG HIS A 14 -8.044 -2.678 5.752 1.00 0.00 C ATOM 206 ND1 HIS A 14 -6.993 -3.418 5.882 1.00 0.00 N ATOM 207 CD2 HIS A 14 -8.745 -2.881 6.929 1.00 0.00 C ATOM 208 CE1 HIS A 14 -7.026 -4.026 7.026 1.00 0.00 C ATOM 209 NE2 HIS A 14 -8.099 -3.722 7.711 1.00 0.00 N ATOM 0 H HIS A 14 -8.831 -4.157 3.838 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.250 -1.619 2.402 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -7.943 -0.803 4.701 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.478 -1.632 4.536 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -9.689 -2.415 7.172 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.259 -4.703 7.373 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -8.372 -4.058 8.635 1.00 0.00 H new ATOM 217 N GLN A 15 -6.053 -3.287 2.105 1.00 0.00 N ATOM 218 CA GLN A 15 -4.626 -3.598 1.814 1.00 0.00 C ATOM 219 C GLN A 15 -3.795 -2.326 1.578 1.00 0.00 C ATOM 220 O GLN A 15 -2.583 -2.356 1.655 1.00 0.00 O ATOM 221 CB GLN A 15 -4.568 -4.503 0.563 1.00 0.00 C ATOM 222 CG GLN A 15 -5.473 -5.747 0.753 1.00 0.00 C ATOM 223 CD GLN A 15 -4.917 -6.921 -0.058 1.00 0.00 C ATOM 224 OE1 GLN A 15 -4.308 -7.828 0.473 1.00 0.00 O ATOM 225 NE2 GLN A 15 -5.107 -6.940 -1.348 1.00 0.00 N ATOM 0 H GLN A 15 -6.710 -3.750 1.477 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.198 -4.105 2.679 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.890 -3.942 -0.315 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.540 -4.817 0.381 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.523 -6.014 1.809 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.490 -5.521 0.432 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.618 -6.181 -1.800 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.745 -7.714 -1.905 1.00 0.00 H new ATOM 234 N LYS A 16 -4.471 -1.238 1.310 1.00 0.00 N ATOM 235 CA LYS A 16 -3.784 0.048 1.058 1.00 0.00 C ATOM 236 C LYS A 16 -3.189 0.634 2.340 1.00 0.00 C ATOM 237 O LYS A 16 -1.987 0.626 2.509 1.00 0.00 O ATOM 238 CB LYS A 16 -4.806 1.031 0.436 1.00 0.00 C ATOM 239 CG LYS A 16 -5.078 0.669 -1.048 1.00 0.00 C ATOM 240 CD LYS A 16 -6.025 -0.556 -1.146 1.00 0.00 C ATOM 241 CE LYS A 16 -6.604 -0.654 -2.569 1.00 0.00 C ATOM 242 NZ LYS A 16 -5.519 -0.944 -3.549 1.00 0.00 N ATOM 0 H LYS A 16 -5.489 -1.194 1.256 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.953 -0.120 0.373 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.738 1.000 1.000 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.426 2.050 0.504 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.523 1.522 -1.560 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.137 0.450 -1.553 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.481 -1.468 -0.901 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.833 -0.462 -0.420 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.359 -1.439 -2.609 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.101 0.280 -2.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.934 -1.108 -4.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.867 -0.135 -3.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.997 -1.792 -3.248 1.00 0.00 H new ATOM 256 N LEU A 17 -4.039 1.111 3.215 1.00 0.00 N ATOM 257 CA LEU A 17 -3.537 1.715 4.493 1.00 0.00 C ATOM 258 C LEU A 17 -2.560 0.829 5.279 1.00 0.00 C ATOM 259 O LEU A 17 -1.585 1.339 5.799 1.00 0.00 O ATOM 260 CB LEU A 17 -4.756 2.087 5.396 1.00 0.00 C ATOM 261 CG LEU A 17 -5.582 0.855 5.876 1.00 0.00 C ATOM 262 CD1 LEU A 17 -5.143 0.437 7.303 1.00 0.00 C ATOM 263 CD2 LEU A 17 -7.073 1.256 5.936 1.00 0.00 C ATOM 0 H LEU A 17 -5.053 1.110 3.103 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.966 2.599 4.209 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.397 2.634 6.268 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.412 2.761 4.845 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.421 0.027 5.185 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.728 -0.424 7.626 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.085 0.175 7.296 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.307 1.266 7.992 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.666 0.404 6.270 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.200 2.083 6.635 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.407 1.564 4.945 1.00 0.00 H new ATOM 275 N VAL A 18 -2.820 -0.454 5.355 1.00 0.00 N ATOM 276 CA VAL A 18 -1.896 -1.349 6.104 1.00 0.00 C ATOM 277 C VAL A 18 -0.470 -1.293 5.526 1.00 0.00 C ATOM 278 O VAL A 18 0.459 -0.907 6.205 1.00 0.00 O ATOM 279 CB VAL A 18 -2.471 -2.799 6.051 1.00 0.00 C ATOM 280 CG1 VAL A 18 -3.813 -2.809 6.774 1.00 0.00 C ATOM 281 CG2 VAL A 18 -2.730 -3.284 4.618 1.00 0.00 C ATOM 0 H VAL A 18 -3.627 -0.913 4.933 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.824 -1.018 7.140 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.734 -3.456 6.512 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.233 -3.815 6.748 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.670 -2.501 7.810 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.497 -2.118 6.281 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.129 -4.298 4.644 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.449 -2.623 4.135 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.796 -3.276 4.057 1.00 0.00 H new ATOM 291 N PHE A 19 -0.321 -1.662 4.280 1.00 0.00 N ATOM 292 CA PHE A 19 1.021 -1.649 3.629 1.00 0.00 C ATOM 293 C PHE A 19 1.627 -0.238 3.595 1.00 0.00 C ATOM 294 O PHE A 19 2.820 -0.074 3.763 1.00 0.00 O ATOM 295 CB PHE A 19 0.828 -2.238 2.217 1.00 0.00 C ATOM 296 CG PHE A 19 0.261 -3.683 2.296 1.00 0.00 C ATOM 297 CD1 PHE A 19 0.452 -4.513 3.399 1.00 0.00 C ATOM 298 CD2 PHE A 19 -0.465 -4.175 1.227 1.00 0.00 C ATOM 299 CE1 PHE A 19 -0.071 -5.789 3.419 1.00 0.00 C ATOM 300 CE2 PHE A 19 -0.986 -5.452 1.249 1.00 0.00 C ATOM 301 CZ PHE A 19 -0.790 -6.258 2.345 1.00 0.00 C ATOM 0 H PHE A 19 -1.083 -1.976 3.679 1.00 0.00 H new ATOM 0 HA PHE A 19 1.734 -2.247 4.196 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.149 -1.607 1.644 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.781 -2.244 1.687 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.016 -4.153 4.247 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.627 -3.550 0.361 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.085 -6.421 4.281 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.549 -5.819 0.404 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.200 -7.257 2.362 1.00 0.00 H new ATOM 311 N PHE A 20 0.790 0.746 3.382 1.00 0.00 N ATOM 312 CA PHE A 20 1.252 2.169 3.331 1.00 0.00 C ATOM 313 C PHE A 20 2.183 2.538 4.506 1.00 0.00 C ATOM 314 O PHE A 20 2.909 3.508 4.416 1.00 0.00 O ATOM 315 CB PHE A 20 0.003 3.082 3.339 1.00 0.00 C ATOM 316 CG PHE A 20 -0.259 3.653 1.934 1.00 0.00 C ATOM 317 CD1 PHE A 20 -0.463 2.816 0.849 1.00 0.00 C ATOM 318 CD2 PHE A 20 -0.298 5.022 1.738 1.00 0.00 C ATOM 319 CE1 PHE A 20 -0.701 3.339 -0.405 1.00 0.00 C ATOM 320 CE2 PHE A 20 -0.536 5.545 0.484 1.00 0.00 C ATOM 321 CZ PHE A 20 -0.738 4.704 -0.588 1.00 0.00 C ATOM 0 H PHE A 20 -0.212 0.622 3.239 1.00 0.00 H new ATOM 0 HA PHE A 20 1.835 2.307 2.421 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.866 2.516 3.675 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.146 3.897 4.048 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.435 1.745 0.986 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.141 5.687 2.574 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.859 2.678 -1.244 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.564 6.615 0.343 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.925 5.114 -1.570 1.00 0.00 H new ATOM 331 N ALA A 21 2.128 1.760 5.562 1.00 0.00 N ATOM 332 CA ALA A 21 2.975 1.995 6.762 1.00 0.00 C ATOM 333 C ALA A 21 3.859 0.769 7.004 1.00 0.00 C ATOM 334 O ALA A 21 5.035 0.894 7.287 1.00 0.00 O ATOM 335 CB ALA A 21 2.065 2.247 7.972 1.00 0.00 C ATOM 0 H ALA A 21 1.512 0.951 5.637 1.00 0.00 H new ATOM 0 HA ALA A 21 3.615 2.864 6.609 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.677 2.420 8.857 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.443 3.122 7.783 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.428 1.378 8.136 1.00 0.00 H new ATOM 341 N GLU A 22 3.270 -0.389 6.887 1.00 0.00 N ATOM 342 CA GLU A 22 4.031 -1.646 7.094 1.00 0.00 C ATOM 343 C GLU A 22 5.035 -1.857 5.965 1.00 0.00 C ATOM 344 O GLU A 22 6.216 -1.975 6.206 1.00 0.00 O ATOM 345 CB GLU A 22 3.053 -2.800 7.145 1.00 0.00 C ATOM 346 CG GLU A 22 2.054 -2.595 8.292 1.00 0.00 C ATOM 347 CD GLU A 22 0.672 -3.224 7.991 1.00 0.00 C ATOM 348 OE1 GLU A 22 0.618 -4.192 7.248 1.00 0.00 O ATOM 349 OE2 GLU A 22 -0.276 -2.682 8.537 1.00 0.00 O ATOM 0 H GLU A 22 2.285 -0.516 6.655 1.00 0.00 H new ATOM 0 HA GLU A 22 4.586 -1.587 8.031 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.520 -2.877 6.197 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.592 -3.737 7.285 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.458 -3.033 9.205 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.932 -1.528 8.477 1.00 0.00 H new ATOM 356 N ASP A 23 4.544 -1.898 4.755 1.00 0.00 N ATOM 357 CA ASP A 23 5.445 -2.102 3.588 1.00 0.00 C ATOM 358 C ASP A 23 6.477 -0.995 3.414 1.00 0.00 C ATOM 359 O ASP A 23 7.590 -1.295 3.025 1.00 0.00 O ATOM 360 CB ASP A 23 4.591 -2.217 2.326 1.00 0.00 C ATOM 361 CG ASP A 23 4.535 -3.681 1.863 1.00 0.00 C ATOM 362 OD1 ASP A 23 5.457 -4.064 1.160 1.00 0.00 O ATOM 363 OD2 ASP A 23 3.573 -4.331 2.243 1.00 0.00 O ATOM 0 H ASP A 23 3.555 -1.799 4.526 1.00 0.00 H new ATOM 0 HA ASP A 23 6.010 -3.017 3.769 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.584 -1.850 2.524 1.00 0.00 H new ATOM 0 HB3 ASP A 23 5.008 -1.593 1.536 1.00 0.00 H new ATOM 368 N VAL A 24 6.115 0.239 3.691 1.00 0.00 N ATOM 369 CA VAL A 24 7.129 1.322 3.527 1.00 0.00 C ATOM 370 C VAL A 24 8.235 1.024 4.536 1.00 0.00 C ATOM 371 O VAL A 24 9.405 1.201 4.262 1.00 0.00 O ATOM 372 CB VAL A 24 6.488 2.695 3.806 1.00 0.00 C ATOM 373 CG1 VAL A 24 5.410 2.933 2.749 1.00 0.00 C ATOM 374 CG2 VAL A 24 5.842 2.780 5.182 1.00 0.00 C ATOM 0 H VAL A 24 5.193 0.532 4.013 1.00 0.00 H new ATOM 0 HA VAL A 24 7.524 1.354 2.512 1.00 0.00 H new ATOM 0 HB VAL A 24 7.277 3.446 3.772 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.938 3.900 2.922 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.864 2.923 1.758 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.658 2.146 2.812 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.408 3.770 5.320 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.059 2.026 5.264 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.596 2.604 5.949 1.00 0.00 H new ATOM 384 N GLY A 25 7.792 0.574 5.685 1.00 0.00 N ATOM 385 CA GLY A 25 8.735 0.221 6.780 1.00 0.00 C ATOM 386 C GLY A 25 9.645 -0.906 6.260 1.00 0.00 C ATOM 387 O GLY A 25 10.855 -0.819 6.346 1.00 0.00 O ATOM 0 H GLY A 25 6.806 0.437 5.908 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.327 1.089 7.071 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.190 -0.104 7.666 1.00 0.00 H new ATOM 391 N SER A 26 9.012 -1.926 5.731 1.00 0.00 N ATOM 392 CA SER A 26 9.730 -3.103 5.175 1.00 0.00 C ATOM 393 C SER A 26 10.021 -2.866 3.681 1.00 0.00 C ATOM 394 O SER A 26 9.854 -3.747 2.856 1.00 0.00 O ATOM 395 CB SER A 26 8.833 -4.341 5.385 1.00 0.00 C ATOM 396 OG SER A 26 9.688 -5.441 5.107 1.00 0.00 O ATOM 0 H SER A 26 7.996 -1.987 5.663 1.00 0.00 H new ATOM 0 HA SER A 26 10.685 -3.259 5.677 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.446 -4.385 6.403 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.972 -4.327 4.717 1.00 0.00 H new ATOM 0 HG SER A 26 10.171 -5.277 4.270 1.00 0.00 H new ATOM 402 N ASN A 27 10.453 -1.666 3.381 1.00 0.00 N ATOM 403 CA ASN A 27 10.779 -1.287 1.975 1.00 0.00 C ATOM 404 C ASN A 27 11.823 -2.225 1.365 1.00 0.00 C ATOM 405 O ASN A 27 12.582 -2.860 2.073 1.00 0.00 O ATOM 406 CB ASN A 27 11.307 0.156 1.944 1.00 0.00 C ATOM 407 CG ASN A 27 12.217 0.437 3.126 1.00 0.00 C ATOM 408 OD1 ASN A 27 13.027 -0.372 3.537 1.00 0.00 O ATOM 409 ND2 ASN A 27 12.109 1.593 3.704 1.00 0.00 N ATOM 0 H ASN A 27 10.595 -0.922 4.064 1.00 0.00 H new ATOM 0 HA ASN A 27 9.867 -1.368 1.384 1.00 0.00 H new ATOM 0 HB2 ASN A 27 11.851 0.326 1.015 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.469 0.852 1.954 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.703 1.822 4.501 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.431 2.273 3.361 1.00 0.00 H new ATOM 416 N LYS A 28 11.821 -2.272 0.057 1.00 0.00 N ATOM 417 CA LYS A 28 12.771 -3.138 -0.716 1.00 0.00 C ATOM 418 C LYS A 28 12.658 -4.610 -0.290 1.00 0.00 C ATOM 419 O LYS A 28 13.549 -5.410 -0.495 1.00 0.00 O ATOM 420 CB LYS A 28 14.227 -2.638 -0.492 1.00 0.00 C ATOM 421 CG LYS A 28 14.279 -1.097 -0.531 1.00 0.00 C ATOM 422 CD LYS A 28 15.742 -0.623 -0.394 1.00 0.00 C ATOM 423 CE LYS A 28 15.767 0.818 0.150 1.00 0.00 C ATOM 424 NZ LYS A 28 17.166 1.213 0.476 1.00 0.00 N ATOM 0 H LYS A 28 11.182 -1.731 -0.526 1.00 0.00 H new ATOM 0 HA LYS A 28 12.513 -3.071 -1.773 1.00 0.00 H new ATOM 0 HB2 LYS A 28 14.598 -2.996 0.468 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.882 -3.050 -1.260 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.854 -0.733 -1.466 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.675 -0.682 0.276 1.00 0.00 H new ATOM 0 HD2 LYS A 28 16.289 -1.286 0.277 1.00 0.00 H new ATOM 0 HD3 LYS A 28 16.242 -0.666 -1.362 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.350 1.502 -0.589 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.143 0.891 1.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 17.175 2.186 0.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.550 0.568 1.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 17.751 1.161 -0.383 1.00 0.00 H new ATOM 438 N GLY A 29 11.528 -4.891 0.299 1.00 0.00 N ATOM 439 CA GLY A 29 11.195 -6.255 0.796 1.00 0.00 C ATOM 440 C GLY A 29 10.157 -6.896 -0.130 1.00 0.00 C ATOM 441 O GLY A 29 9.431 -7.787 0.268 1.00 0.00 O ATOM 0 H GLY A 29 10.794 -4.202 0.462 1.00 0.00 H new ATOM 0 HA2 GLY A 29 12.094 -6.870 0.833 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.806 -6.198 1.813 1.00 0.00 H new ATOM 445 N ALA A 30 10.130 -6.406 -1.344 1.00 0.00 N ATOM 446 CA ALA A 30 9.189 -6.898 -2.387 1.00 0.00 C ATOM 447 C ALA A 30 9.600 -6.247 -3.711 1.00 0.00 C ATOM 448 O ALA A 30 9.920 -6.916 -4.674 1.00 0.00 O ATOM 449 CB ALA A 30 7.749 -6.488 -2.016 1.00 0.00 C ATOM 0 H ALA A 30 10.746 -5.658 -1.662 1.00 0.00 H new ATOM 0 HA ALA A 30 9.224 -7.984 -2.469 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.060 -6.848 -2.780 1.00 0.00 H new ATOM 0 HB2 ALA A 30 7.483 -6.924 -1.053 1.00 0.00 H new ATOM 0 HB3 ALA A 30 7.685 -5.402 -1.953 1.00 0.00 H new ATOM 455 N ILE A 31 9.583 -4.938 -3.702 1.00 0.00 N ATOM 456 CA ILE A 31 9.952 -4.124 -4.901 1.00 0.00 C ATOM 457 C ILE A 31 11.331 -4.527 -5.455 1.00 0.00 C ATOM 458 O ILE A 31 11.578 -4.442 -6.642 1.00 0.00 O ATOM 459 CB ILE A 31 9.966 -2.632 -4.507 1.00 0.00 C ATOM 460 CG1 ILE A 31 8.724 -2.259 -3.631 1.00 0.00 C ATOM 461 CG2 ILE A 31 9.980 -1.754 -5.782 1.00 0.00 C ATOM 462 CD1 ILE A 31 9.147 -2.125 -2.151 1.00 0.00 C ATOM 0 H ILE A 31 9.320 -4.383 -2.887 1.00 0.00 H new ATOM 0 HA ILE A 31 9.214 -4.304 -5.683 1.00 0.00 H new ATOM 0 HB ILE A 31 10.865 -2.449 -3.919 1.00 0.00 H new ATOM 0 HG12 ILE A 31 8.289 -1.322 -3.980 1.00 0.00 H new ATOM 0 HG13 ILE A 31 7.954 -3.024 -3.731 1.00 0.00 H new ATOM 0 HG21 ILE A 31 9.990 -0.701 -5.499 1.00 0.00 H new ATOM 0 HG22 ILE A 31 10.870 -1.980 -6.370 1.00 0.00 H new ATOM 0 HG23 ILE A 31 9.090 -1.961 -6.376 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.278 -1.865 -1.546 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.561 -3.072 -1.804 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.901 -1.343 -2.057 1.00 0.00 H new ATOM 474 N ILE A 32 12.176 -4.956 -4.551 1.00 0.00 N ATOM 475 CA ILE A 32 13.563 -5.393 -4.893 1.00 0.00 C ATOM 476 C ILE A 32 13.615 -6.446 -6.022 1.00 0.00 C ATOM 477 O ILE A 32 14.622 -6.564 -6.694 1.00 0.00 O ATOM 478 CB ILE A 32 14.205 -5.938 -3.584 1.00 0.00 C ATOM 479 CG1 ILE A 32 15.703 -6.289 -3.809 1.00 0.00 C ATOM 480 CG2 ILE A 32 13.431 -7.185 -3.076 1.00 0.00 C ATOM 481 CD1 ILE A 32 16.446 -6.303 -2.458 1.00 0.00 C ATOM 0 H ILE A 32 11.953 -5.023 -3.558 1.00 0.00 H new ATOM 0 HA ILE A 32 14.119 -4.541 -5.284 1.00 0.00 H new ATOM 0 HB ILE A 32 14.145 -5.157 -2.826 1.00 0.00 H new ATOM 0 HG12 ILE A 32 15.789 -7.263 -4.292 1.00 0.00 H new ATOM 0 HG13 ILE A 32 16.160 -5.560 -4.478 1.00 0.00 H new ATOM 0 HG21 ILE A 32 13.894 -7.552 -2.160 1.00 0.00 H new ATOM 0 HG22 ILE A 32 12.395 -6.913 -2.875 1.00 0.00 H new ATOM 0 HG23 ILE A 32 13.460 -7.966 -3.836 1.00 0.00 H new ATOM 0 HD11 ILE A 32 17.495 -6.550 -2.622 1.00 0.00 H new ATOM 0 HD12 ILE A 32 16.373 -5.320 -1.992 1.00 0.00 H new ATOM 0 HD13 ILE A 32 15.996 -7.049 -1.803 1.00 0.00 H new ATOM 493 N GLY A 33 12.536 -7.171 -6.191 1.00 0.00 N ATOM 494 CA GLY A 33 12.460 -8.223 -7.249 1.00 0.00 C ATOM 495 C GLY A 33 11.298 -7.923 -8.198 1.00 0.00 C ATOM 496 O GLY A 33 11.460 -7.989 -9.400 1.00 0.00 O ATOM 0 H GLY A 33 11.690 -7.075 -5.629 1.00 0.00 H new ATOM 0 HA2 GLY A 33 13.396 -8.259 -7.806 1.00 0.00 H new ATOM 0 HA3 GLY A 33 12.324 -9.203 -6.791 1.00 0.00 H new ATOM 500 N LEU A 34 10.170 -7.598 -7.609 1.00 0.00 N ATOM 501 CA LEU A 34 8.910 -7.269 -8.360 1.00 0.00 C ATOM 502 C LEU A 34 8.742 -8.066 -9.675 1.00 0.00 C ATOM 503 O LEU A 34 8.451 -7.515 -10.720 1.00 0.00 O ATOM 504 CB LEU A 34 8.921 -5.735 -8.628 1.00 0.00 C ATOM 505 CG LEU A 34 7.463 -5.196 -8.689 1.00 0.00 C ATOM 506 CD1 LEU A 34 6.923 -4.961 -7.257 1.00 0.00 C ATOM 507 CD2 LEU A 34 7.441 -3.861 -9.462 1.00 0.00 C ATOM 0 H LEU A 34 10.067 -7.545 -6.596 1.00 0.00 H new ATOM 0 HA LEU A 34 8.053 -7.561 -7.752 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.474 -5.224 -7.840 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.435 -5.525 -9.566 1.00 0.00 H new ATOM 0 HG LEU A 34 6.835 -5.929 -9.195 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.902 -4.584 -7.311 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.934 -5.901 -6.705 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.552 -4.233 -6.746 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.420 -3.482 -9.505 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.076 -3.135 -8.953 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.812 -4.021 -10.474 1.00 0.00 H new HETATM 519 N SME A 35 8.937 -9.358 -9.554 1.00 0.00 N HETATM 520 CA SME A 35 8.825 -10.318 -10.704 1.00 0.00 C HETATM 521 CB SME A 35 7.444 -10.145 -11.408 1.00 0.00 C HETATM 522 CG SME A 35 6.921 -11.519 -11.904 1.00 0.00 C HETATM 523 S SME A 35 6.073 -11.338 -13.483 1.00 0.00 S HETATM 524 OE SME A 35 6.982 -10.665 -14.438 1.00 0.00 O HETATM 525 CE SME A 35 4.786 -10.175 -12.999 1.00 0.00 C HETATM 526 C SME A 35 9.946 -10.112 -11.739 1.00 0.00 C HETATM 527 O SME A 35 10.510 -9.041 -11.854 1.00 0.00 O HETATM 0 HG3 SME A 35 7.753 -12.215 -12.009 1.00 0.00 H new HETATM 0 HG2 SME A 35 6.241 -11.944 -11.166 1.00 0.00 H new HETATM 0 HE3 SME A 35 4.003 -10.163 -13.757 1.00 0.00 H new HETATM 0 HE2 SME A 35 4.361 -10.480 -12.043 1.00 0.00 H new HETATM 0 HE1 SME A 35 5.214 -9.177 -12.904 1.00 0.00 H new HETATM 0 HB3 SME A 35 6.727 -9.703 -10.716 1.00 0.00 H new HETATM 0 HB2 SME A 35 7.540 -9.459 -12.249 1.00 0.00 H new HETATM 0 HA SME A 35 8.919 -11.324 -10.296 1.00 0.00 H new ATOM 537 N VAL A 36 10.229 -11.167 -12.463 1.00 0.00 N ATOM 538 CA VAL A 36 11.292 -11.138 -13.514 1.00 0.00 C ATOM 539 C VAL A 36 10.990 -10.082 -14.591 1.00 0.00 C ATOM 540 O VAL A 36 11.886 -9.509 -15.181 1.00 0.00 O ATOM 541 CB VAL A 36 11.381 -12.571 -14.124 1.00 0.00 C ATOM 542 CG1 VAL A 36 10.340 -12.811 -15.246 1.00 0.00 C ATOM 543 CG2 VAL A 36 12.804 -12.821 -14.667 1.00 0.00 C ATOM 0 H VAL A 36 9.757 -12.066 -12.367 1.00 0.00 H new ATOM 0 HA VAL A 36 12.249 -10.855 -13.077 1.00 0.00 H new ATOM 0 HB VAL A 36 11.155 -13.275 -13.323 1.00 0.00 H new ATOM 0 HG11 VAL A 36 10.449 -13.824 -15.633 1.00 0.00 H new ATOM 0 HG12 VAL A 36 9.335 -12.682 -14.844 1.00 0.00 H new ATOM 0 HG13 VAL A 36 10.502 -12.095 -16.052 1.00 0.00 H new ATOM 0 HG21 VAL A 36 12.860 -13.823 -15.092 1.00 0.00 H new ATOM 0 HG22 VAL A 36 13.033 -12.086 -15.439 1.00 0.00 H new ATOM 0 HG23 VAL A 36 13.525 -12.730 -13.854 1.00 0.00 H new ATOM 553 N GLY A 37 9.716 -9.881 -14.795 1.00 0.00 N ATOM 554 CA GLY A 37 9.218 -8.892 -15.802 1.00 0.00 C ATOM 555 C GLY A 37 8.787 -9.586 -17.099 1.00 0.00 C ATOM 556 O GLY A 37 8.767 -8.970 -18.148 1.00 0.00 O ATOM 0 H GLY A 37 8.978 -10.374 -14.293 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.376 -8.339 -15.386 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.001 -8.165 -16.019 1.00 0.00 H new ATOM 560 N GLY A 38 8.456 -10.849 -16.981 1.00 0.00 N ATOM 561 CA GLY A 38 8.014 -11.664 -18.154 1.00 0.00 C ATOM 562 C GLY A 38 9.029 -11.613 -19.299 1.00 0.00 C ATOM 563 O GLY A 38 8.667 -11.589 -20.460 1.00 0.00 O ATOM 0 H GLY A 38 8.475 -11.360 -16.099 1.00 0.00 H new ATOM 0 HA2 GLY A 38 7.869 -12.699 -17.843 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.050 -11.299 -18.507 1.00 0.00 H new ATOM 567 N VAL A 39 10.279 -11.601 -18.911 1.00 0.00 N ATOM 568 CA VAL A 39 11.410 -11.552 -19.880 1.00 0.00 C ATOM 569 C VAL A 39 11.896 -12.975 -20.208 1.00 0.00 C ATOM 570 O VAL A 39 13.047 -13.210 -20.521 1.00 0.00 O ATOM 571 CB VAL A 39 12.524 -10.668 -19.229 1.00 0.00 C ATOM 572 CG1 VAL A 39 13.207 -11.400 -18.045 1.00 0.00 C ATOM 573 CG2 VAL A 39 13.579 -10.254 -20.282 1.00 0.00 C ATOM 0 H VAL A 39 10.568 -11.624 -17.933 1.00 0.00 H new ATOM 0 HA VAL A 39 11.110 -11.114 -20.832 1.00 0.00 H new ATOM 0 HB VAL A 39 12.045 -9.769 -18.840 1.00 0.00 H new ATOM 0 HG11 VAL A 39 13.976 -10.758 -17.615 1.00 0.00 H new ATOM 0 HG12 VAL A 39 12.463 -11.634 -17.284 1.00 0.00 H new ATOM 0 HG13 VAL A 39 13.663 -12.323 -18.402 1.00 0.00 H new ATOM 0 HG21 VAL A 39 14.345 -9.640 -19.808 1.00 0.00 H new ATOM 0 HG22 VAL A 39 14.040 -11.146 -20.705 1.00 0.00 H new ATOM 0 HG23 VAL A 39 13.096 -9.684 -21.076 1.00 0.00 H new ATOM 583 N VAL A 40 10.960 -13.883 -20.121 1.00 0.00 N ATOM 584 CA VAL A 40 11.229 -15.323 -20.399 1.00 0.00 C ATOM 585 C VAL A 40 11.732 -15.506 -21.848 1.00 0.00 C ATOM 586 O VAL A 40 12.736 -16.183 -21.992 1.00 0.00 O ATOM 587 CB VAL A 40 9.917 -16.127 -20.172 1.00 0.00 C ATOM 588 CG1 VAL A 40 10.177 -17.636 -20.390 1.00 0.00 C ATOM 589 CG2 VAL A 40 9.419 -15.908 -18.724 1.00 0.00 C ATOM 590 OXT VAL A 40 11.083 -14.957 -22.724 1.00 0.00 O ATOM 0 H VAL A 40 9.995 -13.679 -19.862 1.00 0.00 H new ATOM 0 HA VAL A 40 12.004 -15.690 -19.726 1.00 0.00 H new ATOM 0 HB VAL A 40 9.164 -15.781 -20.880 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.253 -18.191 -20.229 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.527 -17.801 -21.409 1.00 0.00 H new ATOM 0 HG13 VAL A 40 10.935 -17.980 -19.686 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.500 -16.472 -18.566 1.00 0.00 H new ATOM 0 HG22 VAL A 40 10.179 -16.250 -18.022 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.226 -14.847 -18.562 1.00 0.00 H new TER 600 VAL A 40