USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 223 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 GLN : amide:sc= -0.24 K(o=-0.49,f=2.1) USER MOD Set 1.2: A 28 ASN : amide:sc= -0.252 X(o=-0.49,f=-0.92) USER MOD Single : A 1 HIS : no HD1:sc= -0.062 X(o=-0.062,f=-0.062) USER MOD Single : A 1 HIS N :NH3+ 154:sc= 0.0229 (180deg=-0.0756) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.0166 X(o=-0.017,f=-0.16) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0101 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 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 11 SER OG : rot -13:sc= 0.0224 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.144 K(o=-0.14,f=-2!) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= -1.37 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -15.375 26.805 -18.126 1.00 0.00 N ATOM 2 CA HIS A 1 -15.372 25.357 -18.015 1.00 0.00 C ATOM 3 C HIS A 1 -16.190 24.934 -16.793 1.00 0.00 C ATOM 4 O HIS A 1 -16.167 25.605 -15.763 1.00 0.00 O ATOM 5 CB HIS A 1 -13.940 24.817 -17.985 1.00 0.00 C ATOM 6 CG HIS A 1 -13.016 25.578 -17.065 1.00 0.00 C ATOM 7 ND1 HIS A 1 -12.023 26.423 -17.530 1.00 0.00 N ATOM 8 CD2 HIS A 1 -12.946 25.614 -15.703 1.00 0.00 C ATOM 9 CE1 HIS A 1 -11.390 26.937 -16.486 1.00 0.00 C ATOM 10 NE2 HIS A 1 -11.962 26.434 -15.355 1.00 0.00 N ATOM 0 H1 HIS A 1 -14.521 27.116 -18.632 1.00 0.00 H new ATOM 0 H2 HIS A 1 -16.219 27.111 -18.650 1.00 0.00 H new ATOM 0 H3 HIS A 1 -15.386 27.226 -17.175 1.00 0.00 H new ATOM 0 HA HIS A 1 -15.845 24.921 -18.895 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -13.963 23.772 -17.677 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -13.532 24.842 -18.995 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -13.583 25.068 -15.023 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -10.565 27.633 -16.524 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -11.680 26.652 -14.399 1.00 0.00 H new ATOM 18 N SER A 2 -16.896 23.823 -16.949 1.00 0.00 N ATOM 19 CA SER A 2 -17.720 23.303 -15.872 1.00 0.00 C ATOM 20 C SER A 2 -16.904 23.225 -14.579 1.00 0.00 C ATOM 21 O SER A 2 -15.707 22.947 -14.613 1.00 0.00 O ATOM 22 CB SER A 2 -18.286 21.926 -16.226 1.00 0.00 C ATOM 23 OG SER A 2 -19.588 22.015 -16.799 1.00 0.00 O ATOM 0 H SER A 2 -16.914 23.269 -17.805 1.00 0.00 H new ATOM 0 HA SER A 2 -18.559 23.983 -15.725 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.615 21.427 -16.926 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.326 21.309 -15.328 1.00 0.00 H new ATOM 0 HG SER A 2 -19.914 21.116 -17.013 1.00 0.00 H new ATOM 29 N GLN A 3 -17.586 23.476 -13.471 1.00 0.00 N ATOM 30 CA GLN A 3 -16.939 23.437 -12.170 1.00 0.00 C ATOM 31 C GLN A 3 -17.028 22.031 -11.575 1.00 0.00 C ATOM 32 O GLN A 3 -18.120 21.539 -11.295 1.00 0.00 O ATOM 33 CB GLN A 3 -17.550 24.473 -11.224 1.00 0.00 C ATOM 34 CG GLN A 3 -18.984 24.094 -10.849 1.00 0.00 C ATOM 35 CD GLN A 3 -19.706 25.268 -10.184 1.00 0.00 C ATOM 36 OE1 GLN A 3 -19.719 26.383 -10.679 1.00 0.00 O ATOM 37 NE2 GLN A 3 -20.303 24.956 -9.037 1.00 0.00 N ATOM 0 H GLN A 3 -18.579 23.707 -13.447 1.00 0.00 H new ATOM 0 HA GLN A 3 -15.886 23.688 -12.301 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -16.943 24.550 -10.322 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -17.542 25.454 -11.699 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -19.528 23.787 -11.742 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -18.973 23.239 -10.173 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -20.253 24.002 -8.679 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -20.811 25.671 -8.516 1.00 0.00 H new ATOM 46 N GLY A 4 -15.863 21.423 -11.400 1.00 0.00 N ATOM 47 CA GLY A 4 -15.795 20.082 -10.843 1.00 0.00 C ATOM 48 C GLY A 4 -14.751 19.237 -11.574 1.00 0.00 C ATOM 49 O GLY A 4 -15.099 18.314 -12.310 1.00 0.00 O ATOM 0 H GLY A 4 -14.959 21.834 -11.634 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.546 20.137 -9.783 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.772 19.604 -10.917 1.00 0.00 H new ATOM 53 N THR A 5 -13.492 19.582 -11.347 1.00 0.00 N ATOM 54 CA THR A 5 -12.395 18.867 -11.976 1.00 0.00 C ATOM 55 C THR A 5 -12.663 17.360 -11.961 1.00 0.00 C ATOM 56 O THR A 5 -13.479 16.879 -11.176 1.00 0.00 O ATOM 57 CB THR A 5 -11.102 19.261 -11.259 1.00 0.00 C ATOM 58 OG1 THR A 5 -11.441 19.209 -9.877 1.00 0.00 O ATOM 59 CG2 THR A 5 -10.724 20.725 -11.496 1.00 0.00 C ATOM 0 H THR A 5 -13.207 20.348 -10.736 1.00 0.00 H new ATOM 0 HA THR A 5 -12.297 19.138 -13.027 1.00 0.00 H new ATOM 0 HB THR A 5 -10.290 18.617 -11.596 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.658 19.449 -9.339 1.00 0.00 H new ATOM 0 HG21 THR A 5 -9.799 20.953 -10.965 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.581 20.896 -12.563 1.00 0.00 H new ATOM 0 HG23 THR A 5 -11.522 21.371 -11.129 1.00 0.00 H new ATOM 67 N PHE A 6 -11.960 16.658 -12.838 1.00 0.00 N ATOM 68 CA PHE A 6 -12.112 15.217 -12.935 1.00 0.00 C ATOM 69 C PHE A 6 -11.469 14.515 -11.737 1.00 0.00 C ATOM 70 O PHE A 6 -12.161 13.893 -10.933 1.00 0.00 O ATOM 71 CB PHE A 6 -11.394 14.777 -14.213 1.00 0.00 C ATOM 72 CG PHE A 6 -11.139 13.271 -14.297 1.00 0.00 C ATOM 73 CD1 PHE A 6 -12.145 12.430 -14.659 1.00 0.00 C ATOM 74 CD2 PHE A 6 -9.907 12.773 -14.010 1.00 0.00 C ATOM 75 CE1 PHE A 6 -11.908 11.032 -14.737 1.00 0.00 C ATOM 76 CE2 PHE A 6 -9.670 11.375 -14.087 1.00 0.00 C ATOM 77 CZ PHE A 6 -10.676 10.534 -14.449 1.00 0.00 C ATOM 0 H PHE A 6 -11.284 17.061 -13.487 1.00 0.00 H new ATOM 0 HA PHE A 6 -13.170 14.955 -12.951 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -11.987 15.083 -15.075 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.440 15.301 -14.280 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -13.124 12.825 -14.887 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.108 13.441 -13.723 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -12.706 10.364 -15.025 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.691 10.980 -13.858 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.496 9.471 -14.508 1.00 0.00 H new ATOM 87 N THR A 7 -10.152 14.639 -11.656 1.00 0.00 N ATOM 88 CA THR A 7 -9.409 14.025 -10.569 1.00 0.00 C ATOM 89 C THR A 7 -10.110 14.277 -9.233 1.00 0.00 C ATOM 90 O THR A 7 -10.462 15.412 -8.917 1.00 0.00 O ATOM 91 CB THR A 7 -7.976 14.561 -10.614 1.00 0.00 C ATOM 92 OG1 THR A 7 -7.221 13.595 -9.888 1.00 0.00 O ATOM 93 CG2 THR A 7 -7.808 15.850 -9.806 1.00 0.00 C ATOM 0 H THR A 7 -9.581 15.155 -12.325 1.00 0.00 H new ATOM 0 HA THR A 7 -9.370 12.941 -10.680 1.00 0.00 H new ATOM 0 HB THR A 7 -7.688 14.742 -11.650 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.279 13.863 -9.869 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.774 16.188 -9.871 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.467 16.620 -10.208 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.063 15.662 -8.763 1.00 0.00 H new ATOM 101 N SER A 8 -10.293 13.199 -8.484 1.00 0.00 N ATOM 102 CA SER A 8 -10.946 13.289 -7.190 1.00 0.00 C ATOM 103 C SER A 8 -11.032 11.902 -6.549 1.00 0.00 C ATOM 104 O SER A 8 -11.981 11.160 -6.794 1.00 0.00 O ATOM 105 CB SER A 8 -12.342 13.902 -7.319 1.00 0.00 C ATOM 106 OG SER A 8 -12.596 14.870 -6.304 1.00 0.00 O ATOM 0 H SER A 8 -10.000 12.259 -8.749 1.00 0.00 H new ATOM 0 HA SER A 8 -10.350 13.941 -6.551 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.444 14.369 -8.299 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.091 13.112 -7.263 1.00 0.00 H new ATOM 0 HG SER A 8 -13.496 15.239 -6.422 1.00 0.00 H new ATOM 112 N ASP A 9 -10.028 11.595 -5.741 1.00 0.00 N ATOM 113 CA ASP A 9 -9.978 10.311 -5.064 1.00 0.00 C ATOM 114 C ASP A 9 -10.120 9.190 -6.095 1.00 0.00 C ATOM 115 O ASP A 9 -10.487 8.067 -5.751 1.00 0.00 O ATOM 116 CB ASP A 9 -11.122 10.174 -4.057 1.00 0.00 C ATOM 117 CG ASP A 9 -10.828 9.264 -2.864 1.00 0.00 C ATOM 118 OD1 ASP A 9 -11.458 8.209 -2.695 1.00 0.00 O ATOM 119 OD2 ASP A 9 -9.895 9.681 -2.076 1.00 0.00 O ATOM 0 H ASP A 9 -9.243 12.214 -5.540 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.025 10.244 -4.539 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -11.378 11.166 -3.684 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -12.000 9.793 -4.578 1.00 0.00 H new ATOM 125 N TYR A 10 -9.821 9.532 -7.340 1.00 0.00 N ATOM 126 CA TYR A 10 -9.910 8.569 -8.423 1.00 0.00 C ATOM 127 C TYR A 10 -8.725 7.600 -8.395 1.00 0.00 C ATOM 128 O TYR A 10 -7.831 7.732 -7.561 1.00 0.00 O ATOM 129 CB TYR A 10 -9.857 9.383 -9.718 1.00 0.00 C ATOM 130 CG TYR A 10 -10.824 8.897 -10.799 1.00 0.00 C ATOM 131 CD1 TYR A 10 -12.114 9.386 -10.841 1.00 0.00 C ATOM 132 CD2 TYR A 10 -10.407 7.970 -11.732 1.00 0.00 C ATOM 133 CE1 TYR A 10 -13.024 8.929 -11.859 1.00 0.00 C ATOM 134 CE2 TYR A 10 -11.317 7.513 -12.750 1.00 0.00 C ATOM 135 CZ TYR A 10 -12.581 8.015 -12.763 1.00 0.00 C ATOM 136 OH TYR A 10 -13.441 7.583 -13.724 1.00 0.00 O ATOM 0 H TYR A 10 -9.517 10.464 -7.622 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.823 7.979 -8.337 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -10.078 10.425 -9.489 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.842 9.352 -10.113 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -12.441 10.111 -10.110 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.398 7.587 -11.699 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -14.036 9.304 -11.904 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.003 6.788 -13.486 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.988 6.933 -14.300 1.00 0.00 H new ATOM 146 N SER A 11 -8.758 6.649 -9.317 1.00 0.00 N ATOM 147 CA SER A 11 -7.698 5.659 -9.408 1.00 0.00 C ATOM 148 C SER A 11 -8.022 4.462 -8.512 1.00 0.00 C ATOM 149 O SER A 11 -7.743 3.319 -8.872 1.00 0.00 O ATOM 150 CB SER A 11 -6.346 6.262 -9.020 1.00 0.00 C ATOM 151 OG SER A 11 -5.272 5.678 -9.751 1.00 0.00 O ATOM 0 H SER A 11 -9.502 6.543 -10.007 1.00 0.00 H new ATOM 0 HA SER A 11 -7.632 5.323 -10.443 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.364 7.337 -9.199 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.178 6.119 -7.953 1.00 0.00 H new ATOM 0 HG SER A 11 -5.585 4.864 -10.198 1.00 0.00 H new ATOM 157 N LYS A 12 -8.606 4.765 -7.362 1.00 0.00 N ATOM 158 CA LYS A 12 -8.971 3.727 -6.412 1.00 0.00 C ATOM 159 C LYS A 12 -9.457 2.493 -7.173 1.00 0.00 C ATOM 160 O LYS A 12 -8.944 1.393 -6.972 1.00 0.00 O ATOM 161 CB LYS A 12 -9.983 4.262 -5.397 1.00 0.00 C ATOM 162 CG LYS A 12 -9.276 4.922 -4.212 1.00 0.00 C ATOM 163 CD LYS A 12 -10.053 4.694 -2.914 1.00 0.00 C ATOM 164 CE LYS A 12 -9.601 5.671 -1.826 1.00 0.00 C ATOM 165 NZ LYS A 12 -9.266 4.942 -0.582 1.00 0.00 N ATOM 0 H LYS A 12 -8.836 5.714 -7.066 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.102 3.421 -5.830 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -10.641 4.984 -5.880 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.612 3.446 -5.041 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.269 4.517 -4.113 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.173 5.992 -4.395 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.120 4.817 -3.098 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.905 3.670 -2.572 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.733 6.232 -2.171 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.391 6.396 -1.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.961 5.619 0.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.104 4.426 -0.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.497 4.268 -0.771 1.00 0.00 H new ATOM 178 N TYR A 13 -10.441 2.716 -8.032 1.00 0.00 N ATOM 179 CA TYR A 13 -11.001 1.634 -8.825 1.00 0.00 C ATOM 180 C TYR A 13 -9.989 1.126 -9.853 1.00 0.00 C ATOM 181 O TYR A 13 -9.584 -0.035 -9.810 1.00 0.00 O ATOM 182 CB TYR A 13 -12.202 2.231 -9.561 1.00 0.00 C ATOM 183 CG TYR A 13 -13.167 3.001 -8.657 1.00 0.00 C ATOM 184 CD1 TYR A 13 -14.187 2.333 -8.010 1.00 0.00 C ATOM 185 CD2 TYR A 13 -13.018 4.362 -8.490 1.00 0.00 C ATOM 186 CE1 TYR A 13 -15.095 3.058 -7.159 1.00 0.00 C ATOM 187 CE2 TYR A 13 -13.926 5.087 -7.639 1.00 0.00 C ATOM 188 CZ TYR A 13 -14.920 4.399 -7.015 1.00 0.00 C ATOM 189 OH TYR A 13 -15.777 5.083 -6.212 1.00 0.00 O ATOM 0 H TYR A 13 -10.865 3.629 -8.196 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.275 0.793 -8.188 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.840 2.900 -10.342 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -12.747 1.428 -10.056 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -14.304 1.267 -8.142 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -12.220 4.884 -8.997 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -15.897 2.548 -6.646 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.820 6.153 -7.499 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.531 6.031 -6.203 1.00 0.00 H new ATOM 199 N LEU A 14 -9.609 2.020 -10.754 1.00 0.00 N ATOM 200 CA LEU A 14 -8.651 1.676 -11.791 1.00 0.00 C ATOM 201 C LEU A 14 -7.259 2.152 -11.372 1.00 0.00 C ATOM 202 O LEU A 14 -7.039 3.347 -11.181 1.00 0.00 O ATOM 203 CB LEU A 14 -9.107 2.226 -13.145 1.00 0.00 C ATOM 204 CG LEU A 14 -8.236 3.329 -13.748 1.00 0.00 C ATOM 205 CD1 LEU A 14 -6.850 2.795 -14.115 1.00 0.00 C ATOM 206 CD2 LEU A 14 -8.932 3.985 -14.943 1.00 0.00 C ATOM 0 H LEU A 14 -9.947 2.982 -10.787 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.595 0.594 -11.914 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.154 1.399 -13.854 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -10.121 2.610 -13.036 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.093 4.102 -12.993 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.251 3.600 -14.542 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.359 2.412 -13.220 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.951 1.992 -14.845 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.292 4.766 -15.353 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.125 3.234 -15.709 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.876 4.423 -14.619 1.00 0.00 H new ATOM 218 N ASP A 15 -6.355 1.192 -11.241 1.00 0.00 N ATOM 219 CA ASP A 15 -4.990 1.498 -10.848 1.00 0.00 C ATOM 220 C ASP A 15 -4.066 1.329 -12.056 1.00 0.00 C ATOM 221 O ASP A 15 -3.483 0.263 -12.251 1.00 0.00 O ATOM 222 CB ASP A 15 -4.508 0.551 -9.748 1.00 0.00 C ATOM 223 CG ASP A 15 -4.666 -0.938 -10.062 1.00 0.00 C ATOM 224 OD1 ASP A 15 -3.718 -1.600 -10.510 1.00 0.00 O ATOM 225 OD2 ASP A 15 -5.837 -1.425 -9.824 1.00 0.00 O ATOM 0 H ASP A 15 -6.541 0.202 -11.400 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.968 2.523 -10.477 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.456 0.755 -9.549 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.055 0.774 -8.832 1.00 0.00 H new ATOM 231 N SER A 16 -3.961 2.396 -12.834 1.00 0.00 N ATOM 232 CA SER A 16 -3.117 2.378 -14.017 1.00 0.00 C ATOM 233 C SER A 16 -3.239 1.028 -14.727 1.00 0.00 C ATOM 234 O SER A 16 -2.327 0.205 -14.662 1.00 0.00 O ATOM 235 CB SER A 16 -1.657 2.660 -13.657 1.00 0.00 C ATOM 236 OG SER A 16 -1.523 3.814 -12.833 1.00 0.00 O ATOM 0 H SER A 16 -4.446 3.278 -12.669 1.00 0.00 H new ATOM 0 HA SER A 16 -3.455 3.166 -14.690 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.238 1.796 -13.142 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.079 2.798 -14.571 1.00 0.00 H new ATOM 0 HG SER A 16 -0.577 3.959 -12.624 1.00 0.00 H new ATOM 242 N ARG A 17 -4.372 0.843 -15.388 1.00 0.00 N ATOM 243 CA ARG A 17 -4.624 -0.393 -16.109 1.00 0.00 C ATOM 244 C ARG A 17 -4.236 -0.238 -17.581 1.00 0.00 C ATOM 245 O ARG A 17 -4.032 -1.229 -18.280 1.00 0.00 O ATOM 246 CB ARG A 17 -6.098 -0.793 -16.017 1.00 0.00 C ATOM 247 CG ARG A 17 -7.002 0.316 -16.557 1.00 0.00 C ATOM 248 CD ARG A 17 -8.119 -0.262 -17.429 1.00 0.00 C ATOM 249 NE ARG A 17 -7.643 -0.417 -18.822 1.00 0.00 N ATOM 250 CZ ARG A 17 -8.201 -1.254 -19.723 1.00 0.00 C ATOM 251 NH1 ARG A 17 -9.261 -2.018 -19.384 1.00 0.00 N ATOM 252 NH2 ARG A 17 -7.695 -1.313 -20.941 1.00 0.00 N ATOM 0 H ARG A 17 -5.126 1.528 -15.439 1.00 0.00 H new ATOM 0 HA ARG A 17 -4.017 -1.174 -15.650 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.265 -1.710 -16.581 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.357 -1.005 -14.980 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.436 0.873 -15.727 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.410 1.022 -17.139 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.437 -1.227 -17.035 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -8.988 0.395 -17.404 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.844 0.143 -19.120 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.647 -1.966 -18.441 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.676 -2.647 -20.071 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.895 -0.732 -21.189 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.105 -1.940 -21.634 1.00 0.00 H new ATOM 265 N ARG A 18 -4.145 1.013 -18.007 1.00 0.00 N ATOM 266 CA ARG A 18 -3.784 1.311 -19.383 1.00 0.00 C ATOM 267 C ARG A 18 -2.430 0.686 -19.724 1.00 0.00 C ATOM 268 O ARG A 18 -2.365 -0.308 -20.445 1.00 0.00 O ATOM 269 CB ARG A 18 -3.716 2.821 -19.620 1.00 0.00 C ATOM 270 CG ARG A 18 -5.095 3.384 -19.969 1.00 0.00 C ATOM 271 CD ARG A 18 -4.996 4.426 -21.085 1.00 0.00 C ATOM 272 NE ARG A 18 -5.643 3.914 -22.314 1.00 0.00 N ATOM 273 CZ ARG A 18 -5.382 4.376 -23.555 1.00 0.00 C ATOM 274 NH1 ARG A 18 -4.484 5.366 -23.743 1.00 0.00 N ATOM 275 NH2 ARG A 18 -6.019 3.845 -24.583 1.00 0.00 N ATOM 0 H ARG A 18 -4.315 1.832 -17.424 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.555 0.888 -20.027 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.332 3.316 -18.728 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.017 3.035 -20.428 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.754 2.574 -20.281 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.542 3.836 -19.083 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.475 5.354 -20.771 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.950 4.659 -21.285 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.329 3.165 -22.217 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.997 5.771 -22.944 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.293 5.709 -24.684 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.696 3.097 -24.432 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.834 4.183 -25.528 1.00 0.00 H new ATOM 288 N ALA A 19 -1.382 1.295 -19.189 1.00 0.00 N ATOM 289 CA ALA A 19 -0.033 0.811 -19.427 1.00 0.00 C ATOM 290 C ALA A 19 0.317 -0.248 -18.380 1.00 0.00 C ATOM 291 O ALA A 19 0.100 -0.041 -17.187 1.00 0.00 O ATOM 292 CB ALA A 19 0.943 1.990 -19.413 1.00 0.00 C ATOM 0 H ALA A 19 -1.440 2.120 -18.591 1.00 0.00 H new ATOM 0 HA ALA A 19 0.038 0.341 -20.408 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.955 1.627 -19.592 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.669 2.699 -20.194 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.901 2.485 -18.443 1.00 0.00 H new ATOM 298 N GLN A 20 0.852 -1.359 -18.864 1.00 0.00 N ATOM 299 CA GLN A 20 1.234 -2.451 -17.985 1.00 0.00 C ATOM 300 C GLN A 20 2.493 -3.142 -18.513 1.00 0.00 C ATOM 301 O GLN A 20 2.832 -4.240 -18.075 1.00 0.00 O ATOM 302 CB GLN A 20 0.088 -3.450 -17.821 1.00 0.00 C ATOM 303 CG GLN A 20 0.309 -4.343 -16.599 1.00 0.00 C ATOM 304 CD GLN A 20 -0.388 -5.695 -16.774 1.00 0.00 C ATOM 305 OE1 GLN A 20 -0.644 -6.151 -17.876 1.00 0.00 O ATOM 306 NE2 GLN A 20 -0.678 -6.306 -15.630 1.00 0.00 N ATOM 0 H GLN A 20 1.030 -1.527 -19.854 1.00 0.00 H new ATOM 0 HA GLN A 20 1.455 -2.038 -17.001 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.855 -2.913 -17.718 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.007 -4.066 -18.716 1.00 0.00 H new ATOM 0 HG2 GLN A 20 1.377 -4.498 -16.446 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.073 -3.846 -15.707 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.435 -5.867 -14.742 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.143 -7.214 -15.640 1.00 0.00 H new ATOM 315 N ASP A 21 3.152 -2.470 -19.446 1.00 0.00 N ATOM 316 CA ASP A 21 4.365 -3.006 -20.038 1.00 0.00 C ATOM 317 C ASP A 21 5.396 -1.884 -20.182 1.00 0.00 C ATOM 318 O ASP A 21 6.579 -2.084 -19.911 1.00 0.00 O ATOM 319 CB ASP A 21 4.092 -3.579 -21.430 1.00 0.00 C ATOM 320 CG ASP A 21 4.671 -4.973 -21.680 1.00 0.00 C ATOM 321 OD1 ASP A 21 5.420 -5.512 -20.852 1.00 0.00 O ATOM 322 OD2 ASP A 21 4.318 -5.518 -22.795 1.00 0.00 O ATOM 0 H ASP A 21 2.868 -1.559 -19.806 1.00 0.00 H new ATOM 0 HA ASP A 21 4.736 -3.799 -19.388 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.014 -3.616 -21.586 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.498 -2.894 -22.174 1.00 0.00 H new ATOM 328 N PHE A 22 4.909 -0.728 -20.608 1.00 0.00 N ATOM 329 CA PHE A 22 5.773 0.426 -20.792 1.00 0.00 C ATOM 330 C PHE A 22 6.083 1.097 -19.452 1.00 0.00 C ATOM 331 O PHE A 22 7.103 1.770 -19.313 1.00 0.00 O ATOM 332 CB PHE A 22 5.016 1.414 -21.681 1.00 0.00 C ATOM 333 CG PHE A 22 5.585 1.540 -23.096 1.00 0.00 C ATOM 334 CD1 PHE A 22 5.683 0.440 -23.890 1.00 0.00 C ATOM 335 CD2 PHE A 22 5.992 2.752 -23.560 1.00 0.00 C ATOM 336 CE1 PHE A 22 6.210 0.556 -25.203 1.00 0.00 C ATOM 337 CE2 PHE A 22 6.520 2.868 -24.873 1.00 0.00 C ATOM 338 CZ PHE A 22 6.618 1.768 -25.667 1.00 0.00 C ATOM 0 H PHE A 22 3.927 -0.566 -20.831 1.00 0.00 H new ATOM 0 HA PHE A 22 6.717 0.117 -21.240 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.973 1.103 -21.746 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.027 2.396 -21.207 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.360 -0.522 -23.521 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.914 3.626 -22.930 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.287 -0.318 -25.833 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.844 3.830 -25.241 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.020 1.857 -26.666 1.00 0.00 H new ATOM 348 N VAL A 23 5.184 0.891 -18.501 1.00 0.00 N ATOM 349 CA VAL A 23 5.348 1.467 -17.178 1.00 0.00 C ATOM 350 C VAL A 23 6.628 0.919 -16.543 1.00 0.00 C ATOM 351 O VAL A 23 7.142 1.490 -15.582 1.00 0.00 O ATOM 352 CB VAL A 23 4.101 1.202 -16.333 1.00 0.00 C ATOM 353 CG1 VAL A 23 4.158 1.976 -15.014 1.00 0.00 C ATOM 354 CG2 VAL A 23 2.828 1.540 -17.112 1.00 0.00 C ATOM 0 H VAL A 23 4.339 0.333 -18.621 1.00 0.00 H new ATOM 0 HA VAL A 23 5.455 2.550 -17.244 1.00 0.00 H new ATOM 0 HB VAL A 23 4.077 0.138 -16.097 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.260 1.770 -14.432 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.036 1.666 -14.448 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.219 3.044 -15.221 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.956 1.342 -16.488 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.842 2.593 -17.393 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.778 0.926 -18.011 1.00 0.00 H new ATOM 364 N GLN A 24 7.106 -0.181 -17.106 1.00 0.00 N ATOM 365 CA GLN A 24 8.315 -0.812 -16.607 1.00 0.00 C ATOM 366 C GLN A 24 9.552 -0.077 -17.128 1.00 0.00 C ATOM 367 O GLN A 24 10.671 -0.569 -16.999 1.00 0.00 O ATOM 368 CB GLN A 24 8.358 -2.294 -16.987 1.00 0.00 C ATOM 369 CG GLN A 24 7.798 -3.165 -15.861 1.00 0.00 C ATOM 370 CD GLN A 24 8.485 -4.532 -15.832 1.00 0.00 C ATOM 371 OE1 GLN A 24 9.642 -4.665 -15.470 1.00 0.00 O ATOM 372 NE2 GLN A 24 7.710 -5.536 -16.233 1.00 0.00 N ATOM 0 H GLN A 24 6.677 -0.651 -17.903 1.00 0.00 H new ATOM 0 HA GLN A 24 8.310 -0.750 -15.519 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.782 -2.456 -17.898 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.385 -2.588 -17.203 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.939 -2.663 -14.904 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.725 -3.296 -15.997 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.749 -5.354 -16.523 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.077 -6.488 -16.250 1.00 0.00 H new ATOM 381 N TRP A 25 9.307 1.091 -17.705 1.00 0.00 N ATOM 382 CA TRP A 25 10.386 1.899 -18.246 1.00 0.00 C ATOM 383 C TRP A 25 10.249 3.313 -17.677 1.00 0.00 C ATOM 384 O TRP A 25 11.216 3.876 -17.166 1.00 0.00 O ATOM 385 CB TRP A 25 10.382 1.867 -19.775 1.00 0.00 C ATOM 386 CG TRP A 25 11.521 2.661 -20.418 1.00 0.00 C ATOM 387 CD1 TRP A 25 12.836 2.411 -20.361 1.00 0.00 C ATOM 388 CD2 TRP A 25 11.391 3.853 -21.222 1.00 0.00 C ATOM 389 NE1 TRP A 25 13.561 3.350 -21.066 1.00 0.00 N ATOM 390 CE2 TRP A 25 12.654 4.254 -21.607 1.00 0.00 C ATOM 391 CE3 TRP A 25 10.245 4.568 -21.611 1.00 0.00 C ATOM 392 CZ2 TRP A 25 12.891 5.383 -22.400 1.00 0.00 C ATOM 393 CZ3 TRP A 25 10.499 5.693 -22.404 1.00 0.00 C ATOM 394 CH2 TRP A 25 11.764 6.111 -22.800 1.00 0.00 C ATOM 0 H TRP A 25 8.377 1.496 -17.809 1.00 0.00 H new ATOM 0 HA TRP A 25 11.355 1.497 -17.950 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.443 0.830 -20.106 1.00 0.00 H new ATOM 0 HB3 TRP A 25 9.431 2.261 -20.134 1.00 0.00 H new ATOM 0 HD1 TRP A 25 13.274 1.579 -19.830 1.00 0.00 H new ATOM 0 HE1 TRP A 25 14.575 3.376 -21.171 1.00 0.00 H new ATOM 0 HE3 TRP A 25 9.247 4.273 -21.321 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 13.890 5.677 -22.688 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 9.652 6.278 -22.731 1.00 0.00 H new ATOM 0 HH2 TRP A 25 11.877 6.993 -23.413 1.00 0.00 H new ATOM 405 N LEU A 26 9.041 3.845 -17.784 1.00 0.00 N ATOM 406 CA LEU A 26 8.765 5.182 -17.287 1.00 0.00 C ATOM 407 C LEU A 26 8.823 5.174 -15.758 1.00 0.00 C ATOM 408 O LEU A 26 9.074 6.206 -15.138 1.00 0.00 O ATOM 409 CB LEU A 26 7.440 5.700 -17.850 1.00 0.00 C ATOM 410 CG LEU A 26 7.310 5.691 -19.374 1.00 0.00 C ATOM 411 CD1 LEU A 26 8.590 6.204 -20.037 1.00 0.00 C ATOM 412 CD2 LEU A 26 6.918 4.302 -19.883 1.00 0.00 C ATOM 0 H LEU A 26 8.242 3.374 -18.208 1.00 0.00 H new ATOM 0 HA LEU A 26 9.526 5.882 -17.632 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.631 5.100 -17.433 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.293 6.721 -17.499 1.00 0.00 H new ATOM 0 HG LEU A 26 6.507 6.374 -19.652 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.471 6.187 -21.120 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.785 7.225 -19.709 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.427 5.566 -19.754 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.832 4.323 -20.969 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.681 3.580 -19.593 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.961 4.012 -19.449 1.00 0.00 H new ATOM 424 N MET A 27 8.585 3.999 -15.194 1.00 0.00 N ATOM 425 CA MET A 27 8.607 3.844 -13.750 1.00 0.00 C ATOM 426 C MET A 27 8.612 2.365 -13.357 1.00 0.00 C ATOM 427 O MET A 27 7.609 1.844 -12.871 1.00 0.00 O ATOM 428 CB MET A 27 7.380 4.529 -13.144 1.00 0.00 C ATOM 429 CG MET A 27 7.664 6.003 -12.851 1.00 0.00 C ATOM 430 SD MET A 27 6.676 6.552 -11.469 1.00 0.00 S ATOM 431 CE MET A 27 5.271 7.224 -12.341 1.00 0.00 C ATOM 0 H MET A 27 8.376 3.145 -15.711 1.00 0.00 H new ATOM 0 HA MET A 27 9.518 4.305 -13.368 1.00 0.00 H new ATOM 0 HB2 MET A 27 6.537 4.447 -13.830 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.093 4.020 -12.224 1.00 0.00 H new ATOM 0 HG2 MET A 27 8.722 6.141 -12.630 1.00 0.00 H new ATOM 0 HG3 MET A 27 7.441 6.607 -13.731 1.00 0.00 H new ATOM 0 HE1 MET A 27 4.550 7.614 -11.623 1.00 0.00 H new ATOM 0 HE2 MET A 27 5.601 8.029 -12.997 1.00 0.00 H new ATOM 0 HE3 MET A 27 4.803 6.440 -12.936 1.00 0.00 H new ATOM 441 N ASN A 28 9.753 1.730 -13.583 1.00 0.00 N ATOM 442 CA ASN A 28 9.902 0.321 -13.259 1.00 0.00 C ATOM 443 C ASN A 28 9.880 0.147 -11.739 1.00 0.00 C ATOM 444 O ASN A 28 9.085 -0.629 -11.211 1.00 0.00 O ATOM 445 CB ASN A 28 11.233 -0.225 -13.778 1.00 0.00 C ATOM 446 CG ASN A 28 11.293 -1.748 -13.639 1.00 0.00 C ATOM 447 OD1 ASN A 28 10.577 -2.486 -14.296 1.00 0.00 O ATOM 448 ND2 ASN A 28 12.184 -2.175 -12.748 1.00 0.00 N ATOM 0 H ASN A 28 10.583 2.165 -13.986 1.00 0.00 H new ATOM 0 HA ASN A 28 9.082 -0.222 -13.728 1.00 0.00 H new ATOM 0 HB2 ASN A 28 11.361 0.054 -14.824 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.056 0.227 -13.225 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.299 -3.175 -12.581 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.752 -1.503 -12.232 1.00 0.00 H new ATOM 455 N THR A 29 10.762 0.882 -11.078 1.00 0.00 N ATOM 456 CA THR A 29 10.854 0.818 -9.629 1.00 0.00 C ATOM 457 C THR A 29 10.729 -0.630 -9.150 1.00 0.00 C ATOM 458 O THR A 29 11.710 -1.228 -8.711 1.00 0.00 O ATOM 459 CB THR A 29 9.785 1.745 -9.047 1.00 0.00 C ATOM 460 OG1 THR A 29 8.600 1.400 -9.759 1.00 0.00 O ATOM 461 CG2 THR A 29 10.023 3.213 -9.409 1.00 0.00 C ATOM 0 H THR A 29 11.419 1.525 -11.519 1.00 0.00 H new ATOM 0 HA THR A 29 11.828 1.160 -9.279 1.00 0.00 H new ATOM 0 HB THR A 29 9.763 1.637 -7.963 1.00 0.00 H new ATOM 0 HG1 THR A 29 7.856 1.953 -9.443 1.00 0.00 H new ATOM 0 HG21 THR A 29 9.236 3.828 -8.971 1.00 0.00 H new ATOM 0 HG22 THR A 29 10.991 3.531 -9.021 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.012 3.327 -10.493 1.00 0.00 H new TER 469 THR A 29