USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 155 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 9 HIS : no HD1:sc= -0.721 K(o=-1.1,f=-0.35) USER MOD Set 1.2: A 12 HIS : no HD1:sc= -0.358 X(o=-1.1,f=-0.89) USER MOD Single : A 1 ASP N :NH3+ 164:sc= 0 (180deg=-0.215) USER MOD Single : A 4 HIS : no HD1:sc= -0.85 X(o=-0.85,f=-0.36) USER MOD Single : A 6 GLN : amide:sc= -0.207 X(o=-0.21,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -138:sc= -0.4 (180deg=-1.36!) USER MOD Single : A 14 THR OG1 : rot -94:sc= 0.526 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -15.951 7.333 4.762 1.00 0.00 N ATOM 2 CA ASP A 1 -15.203 7.333 3.517 1.00 0.00 C ATOM 3 C ASP A 1 -14.734 5.910 3.208 1.00 0.00 C ATOM 4 O ASP A 1 -13.931 5.343 3.949 1.00 0.00 O ATOM 5 CB ASP A 1 -13.965 8.227 3.617 1.00 0.00 C ATOM 6 CG ASP A 1 -13.273 8.221 4.982 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.573 7.262 5.339 1.00 0.00 O ATOM 8 OD2 ASP A 1 -13.478 9.272 5.702 1.00 0.00 O ATOM 0 H1 ASP A 1 -16.037 8.307 5.115 1.00 0.00 H new ATOM 0 H2 ASP A 1 -16.899 6.939 4.597 1.00 0.00 H new ATOM 0 H3 ASP A 1 -15.453 6.752 5.466 1.00 0.00 H new ATOM 0 HA ASP A 1 -15.858 7.710 2.731 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.246 7.913 2.860 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.254 9.250 3.377 1.00 0.00 H new ATOM 14 N ALA A 2 -15.254 5.373 2.114 1.00 0.00 N ATOM 15 CA ALA A 2 -14.899 4.027 1.699 1.00 0.00 C ATOM 16 C ALA A 2 -13.681 4.087 0.775 1.00 0.00 C ATOM 17 O ALA A 2 -12.775 3.262 0.881 1.00 0.00 O ATOM 18 CB ALA A 2 -16.105 3.363 1.032 1.00 0.00 C ATOM 0 H ALA A 2 -15.919 5.846 1.502 1.00 0.00 H new ATOM 0 HA ALA A 2 -14.628 3.419 2.562 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -15.838 2.353 0.721 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -16.933 3.318 1.739 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.404 3.944 0.160 1.00 0.00 H new ATOM 24 N GLY A 3 -13.699 5.073 -0.111 1.00 0.00 N ATOM 25 CA GLY A 3 -12.607 5.252 -1.053 1.00 0.00 C ATOM 26 C GLY A 3 -11.362 5.799 -0.352 1.00 0.00 C ATOM 27 O GLY A 3 -10.323 5.988 -0.983 1.00 0.00 O ATOM 0 H GLY A 3 -14.452 5.756 -0.196 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -12.372 4.300 -1.528 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.913 5.936 -1.844 1.00 0.00 H new ATOM 31 N HIS A 4 -11.509 6.039 0.943 1.00 0.00 N ATOM 32 CA HIS A 4 -10.409 6.561 1.736 1.00 0.00 C ATOM 33 C HIS A 4 -9.391 5.449 1.996 1.00 0.00 C ATOM 34 O HIS A 4 -8.226 5.723 2.280 1.00 0.00 O ATOM 35 CB HIS A 4 -10.926 7.205 3.024 1.00 0.00 C ATOM 36 CG HIS A 4 -9.901 7.272 4.131 1.00 0.00 C ATOM 37 ND1 HIS A 4 -9.231 8.437 4.463 1.00 0.00 N ATOM 38 CD2 HIS A 4 -9.440 6.308 4.979 1.00 0.00 C ATOM 39 CE1 HIS A 4 -8.406 8.174 5.465 1.00 0.00 C ATOM 40 NE2 HIS A 4 -8.536 6.854 5.783 1.00 0.00 N ATOM 0 H HIS A 4 -12.373 5.882 1.462 1.00 0.00 H new ATOM 0 HA HIS A 4 -9.899 7.350 1.183 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -11.271 8.215 2.800 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -11.791 6.644 3.377 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.757 5.276 4.994 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.746 8.881 5.946 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.023 6.367 6.518 1.00 0.00 H new ATOM 48 N GLY A 5 -9.867 4.218 1.890 1.00 0.00 N ATOM 49 CA GLY A 5 -9.013 3.063 2.110 1.00 0.00 C ATOM 50 C GLY A 5 -8.241 2.702 0.840 1.00 0.00 C ATOM 51 O GLY A 5 -7.248 1.978 0.897 1.00 0.00 O ATOM 0 H GLY A 5 -10.834 3.994 1.654 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.313 3.273 2.918 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.619 2.213 2.426 1.00 0.00 H new ATOM 55 N GLN A 6 -8.726 3.223 -0.278 1.00 0.00 N ATOM 56 CA GLN A 6 -8.093 2.965 -1.560 1.00 0.00 C ATOM 57 C GLN A 6 -6.759 3.708 -1.653 1.00 0.00 C ATOM 58 O GLN A 6 -5.894 3.341 -2.447 1.00 0.00 O ATOM 59 CB GLN A 6 -9.018 3.353 -2.715 1.00 0.00 C ATOM 60 CG GLN A 6 -9.706 2.120 -3.305 1.00 0.00 C ATOM 61 CD GLN A 6 -10.637 2.508 -4.455 1.00 0.00 C ATOM 62 OE1 GLN A 6 -10.307 2.389 -5.623 1.00 0.00 O ATOM 63 NE2 GLN A 6 -11.817 2.978 -4.060 1.00 0.00 N ATOM 0 H GLN A 6 -9.550 3.823 -0.322 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.897 1.896 -1.638 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.770 4.059 -2.362 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.444 3.860 -3.491 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -8.954 1.416 -3.663 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.275 1.610 -2.528 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -12.029 3.052 -3.065 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -12.509 3.265 -4.752 1.00 0.00 H new ATOM 72 N ILE A 7 -6.634 4.739 -0.830 1.00 0.00 N ATOM 73 CA ILE A 7 -5.419 5.537 -0.810 1.00 0.00 C ATOM 74 C ILE A 7 -4.378 4.850 0.076 1.00 0.00 C ATOM 75 O ILE A 7 -3.185 5.130 -0.031 1.00 0.00 O ATOM 76 CB ILE A 7 -5.730 6.975 -0.391 1.00 0.00 C ATOM 77 CG1 ILE A 7 -4.598 7.921 -0.796 1.00 0.00 C ATOM 78 CG2 ILE A 7 -6.036 7.056 1.106 1.00 0.00 C ATOM 79 CD1 ILE A 7 -5.147 9.288 -1.210 1.00 0.00 C ATOM 0 H ILE A 7 -7.353 5.040 -0.173 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.992 5.606 -1.810 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.626 7.299 -0.921 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.904 8.041 0.036 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.034 7.487 -1.621 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.254 8.089 1.378 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.899 6.431 1.335 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.174 6.706 1.673 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.321 9.941 -1.493 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.822 9.168 -2.058 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.690 9.730 -0.375 1.00 0.00 H new ATOM 91 N SER A 8 -4.867 3.963 0.930 1.00 0.00 N ATOM 92 CA SER A 8 -3.993 3.234 1.834 1.00 0.00 C ATOM 93 C SER A 8 -3.302 2.092 1.086 1.00 0.00 C ATOM 94 O SER A 8 -2.275 1.585 1.533 1.00 0.00 O ATOM 95 CB SER A 8 -4.772 2.688 3.032 1.00 0.00 C ATOM 96 OG SER A 8 -4.021 2.771 4.240 1.00 0.00 O ATOM 0 H SER A 8 -5.857 3.732 1.015 1.00 0.00 H new ATOM 0 HA SER A 8 -3.237 3.924 2.210 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.702 3.245 3.144 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.044 1.649 2.845 1.00 0.00 H new ATOM 0 HG SER A 8 -4.553 2.414 4.981 1.00 0.00 H new ATOM 102 N HIS A 9 -3.894 1.721 -0.040 1.00 0.00 N ATOM 103 CA HIS A 9 -3.348 0.649 -0.855 1.00 0.00 C ATOM 104 C HIS A 9 -1.992 1.074 -1.421 1.00 0.00 C ATOM 105 O HIS A 9 -1.181 0.230 -1.801 1.00 0.00 O ATOM 106 CB HIS A 9 -4.340 0.234 -1.942 1.00 0.00 C ATOM 107 CG HIS A 9 -4.602 -1.252 -2.000 1.00 0.00 C ATOM 108 ND1 HIS A 9 -5.671 -1.799 -2.688 1.00 0.00 N ATOM 109 CD2 HIS A 9 -3.922 -2.299 -1.449 1.00 0.00 C ATOM 110 CE1 HIS A 9 -5.627 -3.116 -2.551 1.00 0.00 C ATOM 111 NE2 HIS A 9 -4.543 -3.424 -1.782 1.00 0.00 N ATOM 0 H HIS A 9 -4.747 2.144 -0.407 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.184 -0.234 -0.238 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -5.284 0.753 -1.775 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -3.962 0.564 -2.910 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.030 -2.225 -0.845 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -6.326 -3.822 -2.974 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -4.257 -4.364 -1.508 1.00 0.00 H new ATOM 119 N LYS A 10 -1.786 2.383 -1.459 1.00 0.00 N ATOM 120 CA LYS A 10 -0.542 2.930 -1.973 1.00 0.00 C ATOM 121 C LYS A 10 0.590 2.618 -0.992 1.00 0.00 C ATOM 122 O LYS A 10 1.760 2.609 -1.372 1.00 0.00 O ATOM 123 CB LYS A 10 -0.698 4.421 -2.277 1.00 0.00 C ATOM 124 CG LYS A 10 0.446 4.923 -3.160 1.00 0.00 C ATOM 125 CD LYS A 10 0.090 4.800 -4.643 1.00 0.00 C ATOM 126 CE LYS A 10 1.319 5.034 -5.523 1.00 0.00 C ATOM 127 NZ LYS A 10 1.254 6.368 -6.160 1.00 0.00 N ATOM 0 H LYS A 10 -2.460 3.080 -1.142 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.282 2.460 -2.922 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.651 4.596 -2.776 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.718 4.986 -1.345 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.665 5.963 -2.920 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.350 4.350 -2.951 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.320 3.810 -4.841 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.686 5.523 -4.896 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.225 4.956 -4.921 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.377 4.261 -6.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.096 6.511 -6.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.400 6.430 -6.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.221 7.103 -5.425 1.00 0.00 H new ATOM 140 N ARG A 11 0.203 2.369 0.250 1.00 0.00 N ATOM 141 CA ARG A 11 1.171 2.057 1.288 1.00 0.00 C ATOM 142 C ARG A 11 1.513 0.566 1.264 1.00 0.00 C ATOM 143 O ARG A 11 2.393 0.115 1.995 1.00 0.00 O ATOM 144 CB ARG A 11 0.634 2.428 2.672 1.00 0.00 C ATOM 145 CG ARG A 11 0.858 3.912 2.967 1.00 0.00 C ATOM 146 CD ARG A 11 -0.474 4.659 3.063 1.00 0.00 C ATOM 147 NE ARG A 11 -0.232 6.090 3.353 1.00 0.00 N ATOM 148 CZ ARG A 11 -1.083 7.084 3.021 1.00 0.00 C ATOM 149 NH1 ARG A 11 -2.242 6.810 2.384 1.00 0.00 N ATOM 150 NH2 ARG A 11 -0.766 8.328 3.329 1.00 0.00 N ATOM 0 H ARG A 11 -0.768 2.377 0.561 1.00 0.00 H new ATOM 0 HA ARG A 11 2.069 2.643 1.091 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.430 2.199 2.726 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.129 1.824 3.432 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.409 4.022 3.901 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.471 4.354 2.182 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.026 4.557 2.128 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.091 4.220 3.847 1.00 0.00 H new ATOM 0 HE ARG A 11 0.632 6.341 3.834 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.480 5.846 2.150 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.879 7.567 2.137 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.111 8.527 3.811 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.398 9.091 3.085 1.00 0.00 H new ATOM 163 N HIS A 12 0.798 -0.159 0.415 1.00 0.00 N ATOM 164 CA HIS A 12 1.015 -1.590 0.286 1.00 0.00 C ATOM 165 C HIS A 12 2.157 -1.849 -0.699 1.00 0.00 C ATOM 166 O HIS A 12 2.666 -2.966 -0.785 1.00 0.00 O ATOM 167 CB HIS A 12 -0.280 -2.302 -0.106 1.00 0.00 C ATOM 168 CG HIS A 12 -1.297 -2.387 1.007 1.00 0.00 C ATOM 169 ND1 HIS A 12 -1.513 -1.355 1.904 1.00 0.00 N ATOM 170 CD2 HIS A 12 -2.153 -3.388 1.358 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.459 -1.730 2.753 1.00 0.00 C ATOM 172 NE2 HIS A 12 -2.854 -2.991 2.413 1.00 0.00 N ATOM 0 H HIS A 12 0.068 0.218 -0.190 1.00 0.00 H new ATOM 0 HA HIS A 12 1.312 -2.005 1.249 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.727 -1.781 -0.953 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.040 -3.311 -0.443 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -2.245 -4.343 0.862 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.849 -1.141 3.570 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.570 -3.538 2.891 1.00 0.00 H new ATOM 180 N LYS A 13 2.526 -0.799 -1.417 1.00 0.00 N ATOM 181 CA LYS A 13 3.597 -0.899 -2.393 1.00 0.00 C ATOM 182 C LYS A 13 4.941 -0.957 -1.664 1.00 0.00 C ATOM 183 O LYS A 13 5.923 -1.465 -2.204 1.00 0.00 O ATOM 184 CB LYS A 13 3.500 0.236 -3.415 1.00 0.00 C ATOM 185 CG LYS A 13 4.013 1.550 -2.824 1.00 0.00 C ATOM 186 CD LYS A 13 3.374 2.752 -3.523 1.00 0.00 C ATOM 187 CE LYS A 13 3.864 2.870 -4.968 1.00 0.00 C ATOM 188 NZ LYS A 13 4.600 4.139 -5.163 1.00 0.00 N ATOM 0 H LYS A 13 2.102 0.126 -1.342 1.00 0.00 H new ATOM 0 HA LYS A 13 3.504 -1.821 -2.967 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.079 -0.018 -4.303 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.465 0.356 -3.734 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.791 1.585 -1.757 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.097 1.600 -2.925 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.289 2.650 -3.510 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.615 3.665 -2.978 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.511 2.027 -5.209 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.016 2.826 -5.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.326 4.563 -6.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.369 4.797 -4.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.623 3.951 -5.162 1.00 0.00 H new ATOM 201 N THR A 14 4.942 -0.428 -0.449 1.00 0.00 N ATOM 202 CA THR A 14 6.149 -0.413 0.359 1.00 0.00 C ATOM 203 C THR A 14 6.435 -1.809 0.917 1.00 0.00 C ATOM 204 O THR A 14 7.578 -2.129 1.242 1.00 0.00 O ATOM 205 CB THR A 14 5.978 0.652 1.444 1.00 0.00 C ATOM 206 OG1 THR A 14 4.785 0.268 2.122 1.00 0.00 O ATOM 207 CG2 THR A 14 5.651 2.030 0.866 1.00 0.00 C ATOM 0 H THR A 14 4.126 -0.007 -0.005 1.00 0.00 H new ATOM 0 HA THR A 14 7.022 -0.151 -0.239 1.00 0.00 H new ATOM 0 HB THR A 14 6.890 0.715 2.038 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.020 0.741 1.732 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.540 2.748 1.678 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.459 2.349 0.207 1.00 0.00 H new ATOM 0 HG23 THR A 14 4.721 1.976 0.300 1.00 0.00 H new ATOM 215 N ASP A 15 5.378 -2.601 1.012 1.00 0.00 N ATOM 216 CA ASP A 15 5.501 -3.955 1.526 1.00 0.00 C ATOM 217 C ASP A 15 6.145 -4.843 0.460 1.00 0.00 C ATOM 218 O ASP A 15 6.803 -5.830 0.784 1.00 0.00 O ATOM 219 CB ASP A 15 4.129 -4.542 1.864 1.00 0.00 C ATOM 220 CG ASP A 15 3.547 -4.094 3.206 1.00 0.00 C ATOM 221 OD1 ASP A 15 2.796 -3.109 3.279 1.00 0.00 O ATOM 222 OD2 ASP A 15 3.897 -4.811 4.219 1.00 0.00 O ATOM 0 H ASP A 15 4.432 -2.332 0.742 1.00 0.00 H new ATOM 0 HA ASP A 15 6.111 -3.919 2.429 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.430 -4.271 1.073 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.205 -5.629 1.863 1.00 0.00 H new ATOM 228 N SER A 16 5.934 -4.460 -0.791 1.00 0.00 N ATOM 229 CA SER A 16 6.487 -5.210 -1.906 1.00 0.00 C ATOM 230 C SER A 16 7.988 -4.940 -2.026 1.00 0.00 C ATOM 231 O SER A 16 8.722 -5.740 -2.604 1.00 0.00 O ATOM 232 CB SER A 16 5.778 -4.853 -3.215 1.00 0.00 C ATOM 233 OG SER A 16 5.672 -5.974 -4.088 1.00 0.00 O ATOM 0 H SER A 16 5.388 -3.641 -1.057 1.00 0.00 H new ATOM 0 HA SER A 16 6.329 -6.272 -1.715 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.782 -4.470 -2.995 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.323 -4.053 -3.716 1.00 0.00 H new ATOM 0 HG SER A 16 5.212 -5.706 -4.911 1.00 0.00 H new ATOM 239 N PHE A 17 8.400 -3.811 -1.469 1.00 0.00 N ATOM 240 CA PHE A 17 9.800 -3.425 -1.506 1.00 0.00 C ATOM 241 C PHE A 17 10.623 -4.252 -0.515 1.00 0.00 C ATOM 242 O PHE A 17 11.835 -4.388 -0.671 1.00 0.00 O ATOM 243 CB PHE A 17 9.870 -1.951 -1.103 1.00 0.00 C ATOM 244 CG PHE A 17 9.950 -0.985 -2.286 1.00 0.00 C ATOM 245 CD1 PHE A 17 11.095 -0.898 -3.016 1.00 0.00 C ATOM 246 CD2 PHE A 17 8.878 -0.214 -2.609 1.00 0.00 C ATOM 247 CE1 PHE A 17 11.170 -0.001 -4.115 1.00 0.00 C ATOM 248 CE2 PHE A 17 8.952 0.682 -3.708 1.00 0.00 C ATOM 249 CZ PHE A 17 10.097 0.770 -4.437 1.00 0.00 C ATOM 0 H PHE A 17 7.788 -3.151 -0.989 1.00 0.00 H new ATOM 0 HA PHE A 17 10.205 -3.593 -2.504 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.991 -1.706 -0.506 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.741 -1.801 -0.465 1.00 0.00 H new ATOM 0 HD1 PHE A 17 11.947 -1.511 -2.760 1.00 0.00 H new ATOM 0 HD2 PHE A 17 7.969 -0.283 -2.029 1.00 0.00 H new ATOM 0 HE1 PHE A 17 12.079 0.069 -4.695 1.00 0.00 H new ATOM 0 HE2 PHE A 17 8.100 1.293 -3.965 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.154 1.453 -5.272 1.00 0.00 H new ATOM 259 N VAL A 18 9.930 -4.782 0.482 1.00 0.00 N ATOM 260 CA VAL A 18 10.580 -5.592 1.498 1.00 0.00 C ATOM 261 C VAL A 18 11.046 -6.909 0.874 1.00 0.00 C ATOM 262 O VAL A 18 12.048 -7.482 1.299 1.00 0.00 O ATOM 263 CB VAL A 18 9.640 -5.794 2.688 1.00 0.00 C ATOM 264 CG1 VAL A 18 10.350 -6.521 3.831 1.00 0.00 C ATOM 265 CG2 VAL A 18 9.062 -4.459 3.163 1.00 0.00 C ATOM 0 H VAL A 18 8.924 -4.666 0.608 1.00 0.00 H new ATOM 0 HA VAL A 18 11.464 -5.084 1.883 1.00 0.00 H new ATOM 0 HB VAL A 18 8.811 -6.420 2.357 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.659 -6.652 4.664 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.690 -7.497 3.486 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.207 -5.933 4.159 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.397 -4.631 4.010 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.874 -3.799 3.467 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.502 -3.995 2.351 1.00 0.00 H new ATOM 275 N GLY A 19 10.296 -7.351 -0.125 1.00 0.00 N ATOM 276 CA GLY A 19 10.619 -8.590 -0.812 1.00 0.00 C ATOM 277 C GLY A 19 11.655 -8.353 -1.912 1.00 0.00 C ATOM 278 O GLY A 19 12.071 -9.291 -2.590 1.00 0.00 O ATOM 0 H GLY A 19 9.466 -6.873 -0.475 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.003 -9.317 -0.097 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.714 -9.016 -1.245 1.00 0.00 H new ATOM 282 N LEU A 20 12.043 -7.094 -2.054 1.00 0.00 N ATOM 283 CA LEU A 20 13.023 -6.721 -3.060 1.00 0.00 C ATOM 284 C LEU A 20 14.426 -6.810 -2.456 1.00 0.00 C ATOM 285 O LEU A 20 15.408 -6.964 -3.180 1.00 0.00 O ATOM 286 CB LEU A 20 12.692 -5.348 -3.648 1.00 0.00 C ATOM 287 CG LEU A 20 12.454 -5.305 -5.159 1.00 0.00 C ATOM 288 CD1 LEU A 20 13.697 -5.765 -5.923 1.00 0.00 C ATOM 289 CD2 LEU A 20 11.214 -6.115 -5.542 1.00 0.00 C ATOM 0 H LEU A 20 11.696 -6.319 -1.489 1.00 0.00 H new ATOM 0 HA LEU A 20 12.992 -7.416 -3.899 1.00 0.00 H new ATOM 0 HB2 LEU A 20 11.801 -4.966 -3.149 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.508 -4.666 -3.409 1.00 0.00 H new ATOM 0 HG LEU A 20 12.264 -4.271 -5.445 1.00 0.00 H new ATOM 0 HD11 LEU A 20 13.501 -5.725 -6.994 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.535 -5.110 -5.683 1.00 0.00 H new ATOM 0 HD13 LEU A 20 13.942 -6.788 -5.637 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.068 -6.068 -6.621 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.350 -7.153 -5.239 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.340 -5.702 -5.039 1.00 0.00 H new ATOM 301 N MET A 21 14.475 -6.709 -1.136 1.00 0.00 N ATOM 302 CA MET A 21 15.741 -6.776 -0.427 1.00 0.00 C ATOM 303 C MET A 21 16.276 -8.209 -0.393 1.00 0.00 C ATOM 304 O MET A 21 16.586 -8.784 -1.434 1.00 0.00 O ATOM 305 CB MET A 21 15.553 -6.267 1.004 1.00 0.00 C ATOM 306 CG MET A 21 15.689 -4.744 1.067 1.00 0.00 C ATOM 307 SD MET A 21 16.509 -4.266 2.578 1.00 0.00 S ATOM 308 CE MET A 21 18.178 -4.069 1.977 1.00 0.00 C ATOM 0 H MET A 21 13.658 -6.581 -0.539 1.00 0.00 H new ATOM 0 HA MET A 21 16.463 -6.151 -0.952 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.571 -6.564 1.373 1.00 0.00 H new ATOM 0 HB3 MET A 21 16.292 -6.729 1.658 1.00 0.00 H new ATOM 0 HG2 MET A 21 16.255 -4.385 0.207 1.00 0.00 H new ATOM 0 HG3 MET A 21 14.704 -4.280 1.016 1.00 0.00 H new ATOM 0 HE1 MET A 21 18.828 -3.769 2.799 1.00 0.00 H new ATOM 0 HE2 MET A 21 18.529 -5.014 1.563 1.00 0.00 H new ATOM 0 HE3 MET A 21 18.197 -3.303 1.202 1.00 0.00 H new TER 318 MET A 21