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 Single : A 1 ASP N :NH3+ -169:sc= 0 (180deg=-0.129) USER MOD Single : A 4 HIS : no HD1:sc= -0.337 X(o=-0.34,f=-0.09) USER MOD Single : A 6 GLN : amide:sc= -0.241 X(o=-0.24,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.317 X(o=-0.32,f=-0.32) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -2.5! C(o=-2.5!,f=-6.8!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -25:sc= 0.41 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 -15.447 9.819 3.680 1.00 0.00 N ATOM 2 CA ASP A 1 -14.527 9.328 2.668 1.00 0.00 C ATOM 3 C ASP A 1 -14.510 7.799 2.699 1.00 0.00 C ATOM 4 O ASP A 1 -13.968 7.200 3.628 1.00 0.00 O ATOM 5 CB ASP A 1 -13.103 9.823 2.931 1.00 0.00 C ATOM 6 CG ASP A 1 -12.987 11.311 3.265 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.465 11.689 4.325 1.00 0.00 O ATOM 8 OD2 ASP A 1 -13.468 12.110 2.373 1.00 0.00 O ATOM 0 H1 ASP A 1 -15.604 10.838 3.541 1.00 0.00 H new ATOM 0 H2 ASP A 1 -16.353 9.315 3.599 1.00 0.00 H new ATOM 0 H3 ASP A 1 -15.043 9.656 4.625 1.00 0.00 H new ATOM 0 HA ASP A 1 -14.863 9.697 1.699 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.681 9.247 3.755 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.494 9.615 2.051 1.00 0.00 H new ATOM 14 N ALA A 2 -15.108 7.211 1.674 1.00 0.00 N ATOM 15 CA ALA A 2 -15.167 5.763 1.573 1.00 0.00 C ATOM 16 C ALA A 2 -13.941 5.258 0.810 1.00 0.00 C ATOM 17 O ALA A 2 -13.371 4.224 1.156 1.00 0.00 O ATOM 18 CB ALA A 2 -16.480 5.351 0.903 1.00 0.00 C ATOM 0 H ALA A 2 -15.556 7.711 0.906 1.00 0.00 H new ATOM 0 HA ALA A 2 -15.149 5.309 2.564 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -16.524 4.265 0.827 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.320 5.708 1.499 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.532 5.787 -0.095 1.00 0.00 H new ATOM 24 N GLY A 3 -13.569 6.012 -0.215 1.00 0.00 N ATOM 25 CA GLY A 3 -12.420 5.654 -1.030 1.00 0.00 C ATOM 26 C GLY A 3 -11.113 5.897 -0.272 1.00 0.00 C ATOM 27 O GLY A 3 -10.032 5.625 -0.789 1.00 0.00 O ATOM 0 H GLY A 3 -14.043 6.869 -0.499 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -12.487 4.605 -1.319 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.425 6.239 -1.950 1.00 0.00 H new ATOM 31 N HIS A 4 -11.257 6.406 0.943 1.00 0.00 N ATOM 32 CA HIS A 4 -10.101 6.688 1.778 1.00 0.00 C ATOM 33 C HIS A 4 -9.394 5.380 2.133 1.00 0.00 C ATOM 34 O HIS A 4 -8.216 5.384 2.488 1.00 0.00 O ATOM 35 CB HIS A 4 -10.507 7.498 3.011 1.00 0.00 C ATOM 36 CG HIS A 4 -9.405 8.370 3.563 1.00 0.00 C ATOM 37 ND1 HIS A 4 -9.378 8.803 4.876 1.00 0.00 N ATOM 38 CD2 HIS A 4 -8.293 8.886 2.965 1.00 0.00 C ATOM 39 CE1 HIS A 4 -8.295 9.545 5.051 1.00 0.00 C ATOM 40 NE2 HIS A 4 -7.623 9.596 3.864 1.00 0.00 N ATOM 0 H HIS A 4 -12.156 6.630 1.369 1.00 0.00 H new ATOM 0 HA HIS A 4 -9.391 7.306 1.228 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -11.360 8.127 2.755 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -10.839 6.812 3.791 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.006 8.741 1.934 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.996 10.025 5.971 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.750 10.097 3.696 1.00 0.00 H new ATOM 48 N GLY A 5 -10.141 4.291 2.026 1.00 0.00 N ATOM 49 CA GLY A 5 -9.600 2.977 2.332 1.00 0.00 C ATOM 50 C GLY A 5 -8.654 2.504 1.227 1.00 0.00 C ATOM 51 O GLY A 5 -7.859 1.589 1.436 1.00 0.00 O ATOM 0 H GLY A 5 -11.118 4.292 1.731 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -9.067 3.011 3.282 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -10.415 2.262 2.449 1.00 0.00 H new ATOM 55 N GLN A 6 -8.770 3.149 0.075 1.00 0.00 N ATOM 56 CA GLN A 6 -7.935 2.805 -1.062 1.00 0.00 C ATOM 57 C GLN A 6 -6.512 3.328 -0.854 1.00 0.00 C ATOM 58 O GLN A 6 -5.566 2.817 -1.451 1.00 0.00 O ATOM 59 CB GLN A 6 -8.532 3.344 -2.364 1.00 0.00 C ATOM 60 CG GLN A 6 -9.725 2.496 -2.812 1.00 0.00 C ATOM 61 CD GLN A 6 -9.266 1.311 -3.666 1.00 0.00 C ATOM 62 OE1 GLN A 6 -9.190 1.382 -4.881 1.00 0.00 O ATOM 63 NE2 GLN A 6 -8.965 0.223 -2.963 1.00 0.00 N ATOM 0 H GLN A 6 -9.430 3.908 -0.095 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.894 1.719 -1.142 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.848 4.378 -2.223 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -7.770 3.347 -3.144 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.265 2.132 -1.938 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.420 3.112 -3.382 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -9.051 0.232 -1.947 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.648 -0.621 -3.440 1.00 0.00 H new ATOM 72 N ILE A 7 -6.407 4.339 -0.005 1.00 0.00 N ATOM 73 CA ILE A 7 -5.115 4.937 0.289 1.00 0.00 C ATOM 74 C ILE A 7 -4.257 3.932 1.059 1.00 0.00 C ATOM 75 O ILE A 7 -3.030 4.030 1.060 1.00 0.00 O ATOM 76 CB ILE A 7 -5.296 6.273 1.013 1.00 0.00 C ATOM 77 CG1 ILE A 7 -6.045 7.277 0.133 1.00 0.00 C ATOM 78 CG2 ILE A 7 -3.951 6.823 1.494 1.00 0.00 C ATOM 79 CD1 ILE A 7 -5.144 7.801 -0.988 1.00 0.00 C ATOM 0 H ILE A 7 -7.194 4.759 0.489 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.584 5.170 -0.634 1.00 0.00 H new ATOM 0 HB ILE A 7 -5.909 6.102 1.898 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -6.927 6.803 -0.296 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.395 8.110 0.742 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.108 7.773 2.005 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.492 6.112 2.182 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.293 6.976 0.638 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.700 8.512 -1.599 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.275 8.296 -0.555 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.815 6.968 -1.610 1.00 0.00 H new ATOM 91 N SER A 8 -4.935 2.989 1.696 1.00 0.00 N ATOM 92 CA SER A 8 -4.249 1.966 2.468 1.00 0.00 C ATOM 93 C SER A 8 -3.822 0.817 1.552 1.00 0.00 C ATOM 94 O SER A 8 -3.075 -0.068 1.968 1.00 0.00 O ATOM 95 CB SER A 8 -5.137 1.441 3.599 1.00 0.00 C ATOM 96 OG SER A 8 -4.465 1.458 4.856 1.00 0.00 O ATOM 0 H SER A 8 -5.952 2.911 1.694 1.00 0.00 H new ATOM 0 HA SER A 8 -3.362 2.414 2.916 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.040 2.048 3.662 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.452 0.423 3.370 1.00 0.00 H new ATOM 0 HG SER A 8 -5.065 1.117 5.552 1.00 0.00 H new ATOM 102 N HIS A 9 -4.313 0.868 0.323 1.00 0.00 N ATOM 103 CA HIS A 9 -3.992 -0.157 -0.654 1.00 0.00 C ATOM 104 C HIS A 9 -2.667 0.185 -1.341 1.00 0.00 C ATOM 105 O HIS A 9 -2.132 -0.620 -2.101 1.00 0.00 O ATOM 106 CB HIS A 9 -5.142 -0.342 -1.647 1.00 0.00 C ATOM 107 CG HIS A 9 -4.751 -1.069 -2.911 1.00 0.00 C ATOM 108 ND1 HIS A 9 -4.539 -2.436 -2.956 1.00 0.00 N ATOM 109 CD2 HIS A 9 -4.539 -0.605 -4.177 1.00 0.00 C ATOM 110 CE1 HIS A 9 -4.212 -2.768 -4.195 1.00 0.00 C ATOM 111 NE2 HIS A 9 -4.212 -1.633 -4.950 1.00 0.00 N ATOM 0 H HIS A 9 -4.931 1.604 -0.018 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.865 -1.115 -0.151 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -5.946 -0.892 -1.158 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.541 0.637 -1.912 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.623 0.424 -4.495 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -3.985 -3.764 -4.546 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -3.996 -1.582 -5.946 1.00 0.00 H new ATOM 119 N LYS A 10 -2.176 1.380 -1.046 1.00 0.00 N ATOM 120 CA LYS A 10 -0.925 1.838 -1.625 1.00 0.00 C ATOM 121 C LYS A 10 0.242 1.321 -0.780 1.00 0.00 C ATOM 122 O LYS A 10 1.385 1.318 -1.232 1.00 0.00 O ATOM 123 CB LYS A 10 -0.936 3.359 -1.791 1.00 0.00 C ATOM 124 CG LYS A 10 -0.526 4.056 -0.491 1.00 0.00 C ATOM 125 CD LYS A 10 0.968 4.383 -0.493 1.00 0.00 C ATOM 126 CE LYS A 10 1.218 5.807 -0.992 1.00 0.00 C ATOM 127 NZ LYS A 10 2.396 6.395 -0.314 1.00 0.00 N ATOM 0 H LYS A 10 -2.622 2.045 -0.414 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.799 1.432 -2.628 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.255 3.646 -2.592 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.932 3.689 -2.086 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.103 4.973 -0.368 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.761 3.415 0.359 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.369 4.271 0.514 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.498 3.673 -1.128 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.379 5.798 -2.070 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.339 6.424 -0.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.552 7.362 -0.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.229 6.421 0.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.236 5.815 -0.513 1.00 0.00 H new ATOM 140 N ARG A 11 -0.089 0.896 0.430 1.00 0.00 N ATOM 141 CA ARG A 11 0.917 0.377 1.341 1.00 0.00 C ATOM 142 C ARG A 11 1.306 -1.049 0.948 1.00 0.00 C ATOM 143 O ARG A 11 2.265 -1.605 1.480 1.00 0.00 O ATOM 144 CB ARG A 11 0.408 0.379 2.783 1.00 0.00 C ATOM 145 CG ARG A 11 -0.635 -0.719 2.999 1.00 0.00 C ATOM 146 CD ARG A 11 -0.062 -1.861 3.842 1.00 0.00 C ATOM 147 NE ARG A 11 -0.936 -2.116 5.009 1.00 0.00 N ATOM 148 CZ ARG A 11 -1.269 -1.179 5.924 1.00 0.00 C ATOM 149 NH1 ARG A 11 -0.803 0.083 5.813 1.00 0.00 N ATOM 150 NH2 ARG A 11 -2.056 -1.518 6.928 1.00 0.00 N ATOM 0 H ARG A 11 -1.039 0.900 0.801 1.00 0.00 H new ATOM 0 HA ARG A 11 1.790 1.027 1.274 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.243 0.231 3.467 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.028 1.350 3.017 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.511 -0.301 3.494 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.967 -1.105 2.035 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.023 -2.764 3.237 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.943 -1.607 4.179 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.310 -3.057 5.130 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.195 0.335 5.034 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.059 0.784 6.508 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.403 -2.474 7.004 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.318 -0.824 7.628 1.00 0.00 H new ATOM 163 N HIS A 12 0.540 -1.602 0.018 1.00 0.00 N ATOM 164 CA HIS A 12 0.792 -2.953 -0.454 1.00 0.00 C ATOM 165 C HIS A 12 2.001 -2.953 -1.390 1.00 0.00 C ATOM 166 O HIS A 12 2.770 -3.912 -1.419 1.00 0.00 O ATOM 167 CB HIS A 12 -0.462 -3.545 -1.102 1.00 0.00 C ATOM 168 CG HIS A 12 -0.535 -3.338 -2.596 1.00 0.00 C ATOM 169 ND1 HIS A 12 -0.428 -2.090 -3.186 1.00 0.00 N ATOM 170 CD2 HIS A 12 -0.705 -4.232 -3.613 1.00 0.00 C ATOM 171 CE1 HIS A 12 -0.532 -2.239 -4.499 1.00 0.00 C ATOM 172 NE2 HIS A 12 -0.704 -3.566 -4.761 1.00 0.00 N ATOM 0 H HIS A 12 -0.255 -1.138 -0.421 1.00 0.00 H new ATOM 0 HA HIS A 12 1.032 -3.598 0.391 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.498 -4.614 -0.891 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.343 -3.099 -0.640 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -0.292 -1.207 -2.694 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.821 -5.300 -3.502 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.488 -1.448 -5.233 1.00 0.00 H new ATOM 180 N LYS A 13 2.132 -1.865 -2.136 1.00 0.00 N ATOM 181 CA LYS A 13 3.233 -1.727 -3.072 1.00 0.00 C ATOM 182 C LYS A 13 4.530 -1.490 -2.296 1.00 0.00 C ATOM 183 O LYS A 13 5.613 -1.837 -2.766 1.00 0.00 O ATOM 184 CB LYS A 13 2.928 -0.638 -4.104 1.00 0.00 C ATOM 185 CG LYS A 13 2.771 0.726 -3.430 1.00 0.00 C ATOM 186 CD LYS A 13 3.542 1.806 -4.193 1.00 0.00 C ATOM 187 CE LYS A 13 2.803 2.206 -5.472 1.00 0.00 C ATOM 188 NZ LYS A 13 3.261 3.534 -5.940 1.00 0.00 N ATOM 0 H LYS A 13 1.493 -1.071 -2.110 1.00 0.00 H new ATOM 0 HA LYS A 13 3.364 -2.647 -3.642 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.731 -0.594 -4.840 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.015 -0.889 -4.643 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.715 0.993 -3.382 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.133 0.672 -2.403 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.675 2.681 -3.557 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.537 1.439 -4.443 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.977 1.460 -6.248 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.729 2.229 -5.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.750 3.791 -6.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.073 4.245 -5.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.282 3.500 -6.136 1.00 0.00 H new ATOM 201 N THR A 14 4.378 -0.903 -1.117 1.00 0.00 N ATOM 202 CA THR A 14 5.524 -0.616 -0.271 1.00 0.00 C ATOM 203 C THR A 14 6.033 -1.898 0.389 1.00 0.00 C ATOM 204 O THR A 14 7.203 -1.989 0.759 1.00 0.00 O ATOM 205 CB THR A 14 5.112 0.463 0.733 1.00 0.00 C ATOM 206 OG1 THR A 14 4.206 -0.204 1.607 1.00 0.00 O ATOM 207 CG2 THR A 14 4.267 1.566 0.093 1.00 0.00 C ATOM 0 H THR A 14 3.479 -0.619 -0.728 1.00 0.00 H new ATOM 0 HA THR A 14 6.361 -0.234 -0.855 1.00 0.00 H new ATOM 0 HB THR A 14 6.004 0.902 1.180 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.793 -0.958 1.137 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.002 2.306 0.848 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.838 2.047 -0.701 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.359 1.132 -0.325 1.00 0.00 H new ATOM 215 N ASP A 15 5.128 -2.858 0.520 1.00 0.00 N ATOM 216 CA ASP A 15 5.472 -4.132 1.129 1.00 0.00 C ATOM 217 C ASP A 15 6.345 -4.936 0.163 1.00 0.00 C ATOM 218 O ASP A 15 7.151 -5.761 0.591 1.00 0.00 O ATOM 219 CB ASP A 15 4.217 -4.955 1.428 1.00 0.00 C ATOM 220 CG ASP A 15 3.461 -4.544 2.693 1.00 0.00 C ATOM 221 OD1 ASP A 15 3.222 -3.352 2.936 1.00 0.00 O ATOM 222 OD2 ASP A 15 3.106 -5.521 3.458 1.00 0.00 O ATOM 0 H ASP A 15 4.158 -2.779 0.215 1.00 0.00 H new ATOM 0 HA ASP A 15 6.002 -3.929 2.060 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.540 -4.879 0.577 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.501 -6.004 1.517 1.00 0.00 H new ATOM 228 N SER A 16 6.156 -4.667 -1.120 1.00 0.00 N ATOM 229 CA SER A 16 6.916 -5.354 -2.149 1.00 0.00 C ATOM 230 C SER A 16 8.345 -4.810 -2.195 1.00 0.00 C ATOM 231 O SER A 16 9.255 -5.483 -2.680 1.00 0.00 O ATOM 232 CB SER A 16 6.248 -5.210 -3.517 1.00 0.00 C ATOM 233 OG SER A 16 6.675 -6.219 -4.429 1.00 0.00 O ATOM 0 H SER A 16 5.487 -3.982 -1.470 1.00 0.00 H new ATOM 0 HA SER A 16 6.946 -6.415 -1.901 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.166 -5.262 -3.399 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.476 -4.228 -3.930 1.00 0.00 H new ATOM 0 HG SER A 16 6.225 -6.093 -5.290 1.00 0.00 H new ATOM 239 N PHE A 17 8.500 -3.597 -1.683 1.00 0.00 N ATOM 240 CA PHE A 17 9.803 -2.956 -1.661 1.00 0.00 C ATOM 241 C PHE A 17 10.695 -3.563 -0.577 1.00 0.00 C ATOM 242 O PHE A 17 11.920 -3.489 -0.661 1.00 0.00 O ATOM 243 CB PHE A 17 9.568 -1.477 -1.342 1.00 0.00 C ATOM 244 CG PHE A 17 9.544 -0.572 -2.575 1.00 0.00 C ATOM 245 CD1 PHE A 17 10.711 -0.176 -3.150 1.00 0.00 C ATOM 246 CD2 PHE A 17 8.356 -0.161 -3.094 1.00 0.00 C ATOM 247 CE1 PHE A 17 10.689 0.665 -4.294 1.00 0.00 C ATOM 248 CE2 PHE A 17 8.334 0.680 -4.238 1.00 0.00 C ATOM 249 CZ PHE A 17 9.500 1.075 -4.814 1.00 0.00 C ATOM 0 H PHE A 17 7.745 -3.042 -1.281 1.00 0.00 H new ATOM 0 HA PHE A 17 10.301 -3.092 -2.621 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.621 -1.376 -0.811 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.351 -1.133 -0.666 1.00 0.00 H new ATOM 0 HD1 PHE A 17 11.654 -0.501 -2.737 1.00 0.00 H new ATOM 0 HD2 PHE A 17 7.429 -0.474 -2.636 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.616 0.979 -4.751 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.391 1.006 -4.650 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.483 1.714 -5.684 1.00 0.00 H new ATOM 259 N VAL A 18 10.046 -4.151 0.418 1.00 0.00 N ATOM 260 CA VAL A 18 10.765 -4.771 1.517 1.00 0.00 C ATOM 261 C VAL A 18 11.404 -6.074 1.034 1.00 0.00 C ATOM 262 O VAL A 18 12.456 -6.475 1.529 1.00 0.00 O ATOM 263 CB VAL A 18 9.825 -4.974 2.709 1.00 0.00 C ATOM 264 CG1 VAL A 18 10.589 -5.499 3.927 1.00 0.00 C ATOM 265 CG2 VAL A 18 9.081 -3.680 3.045 1.00 0.00 C ATOM 0 H VAL A 18 9.030 -4.211 0.485 1.00 0.00 H new ATOM 0 HA VAL A 18 11.570 -4.121 1.860 1.00 0.00 H new ATOM 0 HB VAL A 18 9.085 -5.724 2.429 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.898 -5.634 4.759 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.053 -6.454 3.681 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.361 -4.783 4.209 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.420 -3.851 3.895 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.801 -2.901 3.296 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.491 -3.365 2.184 1.00 0.00 H new ATOM 275 N GLY A 19 10.743 -6.698 0.070 1.00 0.00 N ATOM 276 CA GLY A 19 11.235 -7.947 -0.487 1.00 0.00 C ATOM 277 C GLY A 19 12.264 -7.688 -1.589 1.00 0.00 C ATOM 278 O GLY A 19 12.811 -8.627 -2.165 1.00 0.00 O ATOM 0 H GLY A 19 9.871 -6.362 -0.339 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.686 -8.549 0.302 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.402 -8.523 -0.890 1.00 0.00 H new ATOM 282 N LEU A 20 12.497 -6.410 -1.849 1.00 0.00 N ATOM 283 CA LEU A 20 13.451 -6.016 -2.871 1.00 0.00 C ATOM 284 C LEU A 20 14.838 -5.870 -2.240 1.00 0.00 C ATOM 285 O LEU A 20 15.852 -5.976 -2.928 1.00 0.00 O ATOM 286 CB LEU A 20 12.971 -4.758 -3.597 1.00 0.00 C ATOM 287 CG LEU A 20 12.748 -4.897 -5.104 1.00 0.00 C ATOM 288 CD1 LEU A 20 11.460 -5.668 -5.398 1.00 0.00 C ATOM 289 CD2 LEU A 20 12.766 -3.529 -5.790 1.00 0.00 C ATOM 0 H LEU A 20 12.041 -5.634 -1.369 1.00 0.00 H new ATOM 0 HA LEU A 20 13.528 -6.788 -3.637 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.036 -4.433 -3.140 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.700 -3.965 -3.429 1.00 0.00 H new ATOM 0 HG LEU A 20 13.573 -5.476 -5.519 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.325 -5.753 -6.476 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.525 -6.664 -4.961 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.612 -5.137 -4.967 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.605 -3.657 -6.860 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.975 -2.904 -5.376 1.00 0.00 H new ATOM 0 HD23 LEU A 20 13.731 -3.051 -5.623 1.00 0.00 H new ATOM 301 N MET A 21 14.837 -5.628 -0.937 1.00 0.00 N ATOM 302 CA MET A 21 16.082 -5.467 -0.205 1.00 0.00 C ATOM 303 C MET A 21 16.829 -6.797 -0.094 1.00 0.00 C ATOM 304 O MET A 21 17.438 -7.254 -1.061 1.00 0.00 O ATOM 305 CB MET A 21 15.784 -4.930 1.196 1.00 0.00 C ATOM 306 CG MET A 21 15.865 -3.402 1.226 1.00 0.00 C ATOM 307 SD MET A 21 14.234 -2.709 1.437 1.00 0.00 S ATOM 308 CE MET A 21 14.558 -1.548 2.754 1.00 0.00 C ATOM 0 H MET A 21 13.994 -5.540 -0.370 1.00 0.00 H new ATOM 0 HA MET A 21 16.712 -4.763 -0.748 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.791 -5.251 1.509 1.00 0.00 H new ATOM 0 HB3 MET A 21 16.494 -5.350 1.909 1.00 0.00 H new ATOM 0 HG2 MET A 21 16.514 -3.080 2.040 1.00 0.00 H new ATOM 0 HG3 MET A 21 16.308 -3.035 0.300 1.00 0.00 H new ATOM 0 HE1 MET A 21 13.638 -1.024 3.012 1.00 0.00 H new ATOM 0 HE2 MET A 21 14.928 -2.084 3.628 1.00 0.00 H new ATOM 0 HE3 MET A 21 15.307 -0.826 2.427 1.00 0.00 H new TER 318 MET A 21