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+ 161:sc= 0.0253 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.0509 X(o=-0.051,f=-0.32) USER MOD Single : A 6 GLN : amide:sc= -0.216 X(o=-0.22,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.0655 X(o=-0.065,f=-0.065) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -1.2 K(o=-1.2,f=-4.5!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 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 -16.790 9.754 1.956 1.00 0.00 N ATOM 2 CA ASP A 1 -16.846 8.336 1.643 1.00 0.00 C ATOM 3 C ASP A 1 -15.825 7.588 2.504 1.00 0.00 C ATOM 4 O ASP A 1 -14.827 8.165 2.931 1.00 0.00 O ATOM 5 CB ASP A 1 -16.502 8.082 0.174 1.00 0.00 C ATOM 6 CG ASP A 1 -17.482 7.174 -0.571 1.00 0.00 C ATOM 7 OD1 ASP A 1 -18.519 6.769 -0.026 1.00 0.00 O ATOM 8 OD2 ASP A 1 -17.139 6.878 -1.780 1.00 0.00 O ATOM 0 H1 ASP A 1 -17.223 10.298 1.182 1.00 0.00 H new ATOM 0 H2 ASP A 1 -17.309 9.935 2.839 1.00 0.00 H new ATOM 0 H3 ASP A 1 -15.798 10.045 2.071 1.00 0.00 H new ATOM 0 HA ASP A 1 -17.859 7.986 1.842 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -16.453 9.040 -0.343 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -15.507 7.639 0.120 1.00 0.00 H new ATOM 14 N ALA A 2 -16.112 6.314 2.731 1.00 0.00 N ATOM 15 CA ALA A 2 -15.231 5.481 3.533 1.00 0.00 C ATOM 16 C ALA A 2 -14.200 4.814 2.622 1.00 0.00 C ATOM 17 O ALA A 2 -13.271 4.164 3.101 1.00 0.00 O ATOM 18 CB ALA A 2 -16.064 4.463 4.315 1.00 0.00 C ATOM 0 H ALA A 2 -16.941 5.839 2.374 1.00 0.00 H new ATOM 0 HA ALA A 2 -14.687 6.084 4.260 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -15.404 3.838 4.917 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -16.761 4.988 4.968 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.621 3.837 3.618 1.00 0.00 H new ATOM 24 N GLY A 3 -14.396 4.995 1.324 1.00 0.00 N ATOM 25 CA GLY A 3 -13.494 4.420 0.342 1.00 0.00 C ATOM 26 C GLY A 3 -12.154 5.159 0.328 1.00 0.00 C ATOM 27 O GLY A 3 -11.259 4.814 -0.441 1.00 0.00 O ATOM 0 H GLY A 3 -15.168 5.533 0.930 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -13.330 3.366 0.567 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -13.950 4.467 -0.647 1.00 0.00 H new ATOM 31 N HIS A 4 -12.059 6.163 1.187 1.00 0.00 N ATOM 32 CA HIS A 4 -10.845 6.955 1.283 1.00 0.00 C ATOM 33 C HIS A 4 -9.711 6.090 1.838 1.00 0.00 C ATOM 34 O HIS A 4 -8.539 6.436 1.704 1.00 0.00 O ATOM 35 CB HIS A 4 -11.084 8.219 2.109 1.00 0.00 C ATOM 36 CG HIS A 4 -10.248 9.401 1.678 1.00 0.00 C ATOM 37 ND1 HIS A 4 -10.250 9.888 0.382 1.00 0.00 N ATOM 38 CD2 HIS A 4 -9.387 10.188 2.385 1.00 0.00 C ATOM 39 CE1 HIS A 4 -9.421 10.921 0.324 1.00 0.00 C ATOM 40 NE2 HIS A 4 -8.887 11.104 1.565 1.00 0.00 N ATOM 0 H HIS A 4 -12.804 6.446 1.824 1.00 0.00 H new ATOM 0 HA HIS A 4 -10.547 7.292 0.290 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -12.138 8.489 2.044 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -10.875 8.001 3.156 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.152 10.083 3.434 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -9.206 11.514 -0.553 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.214 11.826 1.821 1.00 0.00 H new ATOM 48 N GLY A 5 -10.101 4.981 2.450 1.00 0.00 N ATOM 49 CA GLY A 5 -9.133 4.063 3.025 1.00 0.00 C ATOM 50 C GLY A 5 -8.447 3.235 1.937 1.00 0.00 C ATOM 51 O GLY A 5 -7.396 2.641 2.173 1.00 0.00 O ATOM 0 H GLY A 5 -11.075 4.698 2.560 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.385 4.623 3.586 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.631 3.399 3.732 1.00 0.00 H new ATOM 55 N GLN A 6 -9.070 3.223 0.767 1.00 0.00 N ATOM 56 CA GLN A 6 -8.532 2.477 -0.359 1.00 0.00 C ATOM 57 C GLN A 6 -7.186 3.062 -0.789 1.00 0.00 C ATOM 58 O GLN A 6 -6.407 2.399 -1.471 1.00 0.00 O ATOM 59 CB GLN A 6 -9.521 2.459 -1.525 1.00 0.00 C ATOM 60 CG GLN A 6 -10.763 1.635 -1.179 1.00 0.00 C ATOM 61 CD GLN A 6 -10.534 0.150 -1.469 1.00 0.00 C ATOM 62 OE1 GLN A 6 -10.825 -0.352 -2.543 1.00 0.00 O ATOM 63 NE2 GLN A 6 -9.996 -0.522 -0.455 1.00 0.00 N ATOM 0 H GLN A 6 -9.941 3.717 0.574 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.372 1.446 -0.045 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.815 3.479 -1.773 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.039 2.042 -2.409 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -11.011 1.770 -0.126 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -11.615 1.995 -1.756 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -9.777 -0.040 0.417 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -9.803 -1.519 -0.549 1.00 0.00 H new ATOM 72 N ILE A 7 -6.955 4.300 -0.374 1.00 0.00 N ATOM 73 CA ILE A 7 -5.717 4.982 -0.708 1.00 0.00 C ATOM 74 C ILE A 7 -4.553 4.300 0.014 1.00 0.00 C ATOM 75 O ILE A 7 -3.402 4.421 -0.404 1.00 0.00 O ATOM 76 CB ILE A 7 -5.833 6.478 -0.411 1.00 0.00 C ATOM 77 CG1 ILE A 7 -5.069 7.304 -1.448 1.00 0.00 C ATOM 78 CG2 ILE A 7 -5.380 6.791 1.016 1.00 0.00 C ATOM 79 CD1 ILE A 7 -5.742 8.659 -1.674 1.00 0.00 C ATOM 0 H ILE A 7 -7.605 4.847 0.190 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.517 4.907 -1.777 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.883 6.760 -0.485 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.043 7.455 -1.113 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -5.020 6.757 -2.389 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.473 7.861 1.201 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.004 6.245 1.724 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.340 6.490 1.142 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.179 9.226 -2.415 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.760 8.504 -2.032 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.767 9.214 -0.736 1.00 0.00 H new ATOM 91 N SER A 8 -4.892 3.598 1.084 1.00 0.00 N ATOM 92 CA SER A 8 -3.890 2.897 1.870 1.00 0.00 C ATOM 93 C SER A 8 -3.290 1.752 1.050 1.00 0.00 C ATOM 94 O SER A 8 -2.208 1.261 1.362 1.00 0.00 O ATOM 95 CB SER A 8 -4.485 2.361 3.172 1.00 0.00 C ATOM 96 OG SER A 8 -4.727 3.401 4.116 1.00 0.00 O ATOM 0 H SER A 8 -5.848 3.499 1.426 1.00 0.00 H new ATOM 0 HA SER A 8 -3.102 3.605 2.128 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.419 1.842 2.957 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.805 1.628 3.606 1.00 0.00 H new ATOM 0 HG SER A 8 -5.109 3.018 4.934 1.00 0.00 H new ATOM 102 N HIS A 9 -4.022 1.361 0.016 1.00 0.00 N ATOM 103 CA HIS A 9 -3.577 0.284 -0.851 1.00 0.00 C ATOM 104 C HIS A 9 -2.341 0.732 -1.634 1.00 0.00 C ATOM 105 O HIS A 9 -1.631 -0.093 -2.206 1.00 0.00 O ATOM 106 CB HIS A 9 -4.715 -0.189 -1.759 1.00 0.00 C ATOM 107 CG HIS A 9 -4.293 -1.209 -2.790 1.00 0.00 C ATOM 108 ND1 HIS A 9 -4.378 -0.977 -4.152 1.00 0.00 N ATOM 109 CD2 HIS A 9 -3.784 -2.465 -2.644 1.00 0.00 C ATOM 110 CE1 HIS A 9 -3.937 -2.052 -4.787 1.00 0.00 C ATOM 111 NE2 HIS A 9 -3.571 -2.974 -3.851 1.00 0.00 N ATOM 0 H HIS A 9 -4.920 1.771 -0.240 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.290 -0.577 -0.248 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -5.505 -0.617 -1.142 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.142 0.674 -2.270 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.587 -2.962 -1.705 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -3.878 -2.177 -5.858 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -3.195 -3.902 -4.046 1.00 0.00 H new ATOM 119 N LYS A 10 -2.122 2.039 -1.634 1.00 0.00 N ATOM 120 CA LYS A 10 -0.984 2.607 -2.337 1.00 0.00 C ATOM 121 C LYS A 10 0.299 2.277 -1.572 1.00 0.00 C ATOM 122 O LYS A 10 1.395 2.370 -2.122 1.00 0.00 O ATOM 123 CB LYS A 10 -1.192 4.105 -2.571 1.00 0.00 C ATOM 124 CG LYS A 10 -0.743 4.918 -1.356 1.00 0.00 C ATOM 125 CD LYS A 10 -1.132 6.390 -1.505 1.00 0.00 C ATOM 126 CE LYS A 10 0.086 7.247 -1.853 1.00 0.00 C ATOM 127 NZ LYS A 10 0.149 8.438 -0.977 1.00 0.00 N ATOM 0 H LYS A 10 -2.713 2.721 -1.158 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.888 2.163 -3.328 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.632 4.420 -3.451 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.244 4.302 -2.776 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.196 4.509 -0.453 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.337 4.834 -1.237 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.888 6.493 -2.284 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.579 6.747 -0.577 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.996 6.658 -1.742 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.033 7.558 -2.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.982 9.009 -1.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.712 9.008 -1.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.222 8.136 0.015 1.00 0.00 H new ATOM 140 N ARG A 11 0.119 1.899 -0.315 1.00 0.00 N ATOM 141 CA ARG A 11 1.250 1.555 0.531 1.00 0.00 C ATOM 142 C ARG A 11 1.734 0.137 0.220 1.00 0.00 C ATOM 143 O ARG A 11 2.662 -0.360 0.856 1.00 0.00 O ATOM 144 CB ARG A 11 0.876 1.644 2.012 1.00 0.00 C ATOM 145 CG ARG A 11 0.990 3.084 2.520 1.00 0.00 C ATOM 146 CD ARG A 11 -0.011 3.348 3.647 1.00 0.00 C ATOM 147 NE ARG A 11 0.642 3.152 4.960 1.00 0.00 N ATOM 148 CZ ARG A 11 0.734 1.960 5.588 1.00 0.00 C ATOM 149 NH1 ARG A 11 0.214 0.848 5.028 1.00 0.00 N ATOM 150 NH2 ARG A 11 1.339 1.900 6.760 1.00 0.00 N ATOM 0 H ARG A 11 -0.792 1.823 0.138 1.00 0.00 H new ATOM 0 HA ARG A 11 2.048 2.269 0.325 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.142 1.283 2.156 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.530 0.996 2.596 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.003 3.268 2.878 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.811 3.778 1.699 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.396 4.365 3.571 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.864 2.676 3.552 1.00 0.00 H new ATOM 0 HE ARG A 11 1.048 3.967 5.419 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.253 0.903 4.123 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.288 -0.048 5.510 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.728 2.746 7.177 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.417 1.008 7.248 1.00 0.00 H new ATOM 163 N HIS A 12 1.084 -0.475 -0.759 1.00 0.00 N ATOM 164 CA HIS A 12 1.436 -1.825 -1.162 1.00 0.00 C ATOM 165 C HIS A 12 2.849 -1.834 -1.746 1.00 0.00 C ATOM 166 O HIS A 12 3.539 -2.851 -1.696 1.00 0.00 O ATOM 167 CB HIS A 12 0.393 -2.394 -2.127 1.00 0.00 C ATOM 168 CG HIS A 12 0.477 -1.830 -3.525 1.00 0.00 C ATOM 169 ND1 HIS A 12 0.291 -0.486 -3.804 1.00 0.00 N ATOM 170 CD2 HIS A 12 0.728 -2.440 -4.719 1.00 0.00 C ATOM 171 CE1 HIS A 12 0.426 -0.308 -5.109 1.00 0.00 C ATOM 172 NE2 HIS A 12 0.697 -1.519 -5.675 1.00 0.00 N ATOM 0 H HIS A 12 0.315 -0.060 -1.285 1.00 0.00 H new ATOM 0 HA HIS A 12 1.436 -2.480 -0.290 1.00 0.00 H new ATOM 0 HB2 HIS A 12 0.510 -3.477 -2.175 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.602 -2.199 -1.727 1.00 0.00 H new ATOM 0 HD1 HIS A 12 0.085 0.243 -3.120 1.00 0.00 H new ATOM 0 HD2 HIS A 12 0.919 -3.493 -4.862 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.337 0.632 -5.634 1.00 0.00 H new ATOM 180 N LYS A 13 3.239 -0.688 -2.286 1.00 0.00 N ATOM 181 CA LYS A 13 4.559 -0.551 -2.879 1.00 0.00 C ATOM 182 C LYS A 13 5.623 -0.841 -1.818 1.00 0.00 C ATOM 183 O LYS A 13 6.752 -1.200 -2.148 1.00 0.00 O ATOM 184 CB LYS A 13 4.709 0.820 -3.541 1.00 0.00 C ATOM 185 CG LYS A 13 4.959 1.908 -2.496 1.00 0.00 C ATOM 186 CD LYS A 13 4.234 3.203 -2.868 1.00 0.00 C ATOM 187 CE LYS A 13 5.031 4.001 -3.902 1.00 0.00 C ATOM 188 NZ LYS A 13 6.068 4.821 -3.237 1.00 0.00 N ATOM 0 H LYS A 13 2.664 0.154 -2.325 1.00 0.00 H new ATOM 0 HA LYS A 13 4.696 -1.281 -3.676 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.535 0.796 -4.252 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.808 1.055 -4.108 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.618 1.564 -1.519 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.029 2.097 -2.412 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.247 2.969 -3.266 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.082 3.808 -1.974 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.498 3.320 -4.614 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.359 4.644 -4.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.600 5.356 -3.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.615 5.483 -2.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.719 4.201 -2.715 1.00 0.00 H new ATOM 201 N THR A 14 5.224 -0.676 -0.565 1.00 0.00 N ATOM 202 CA THR A 14 6.129 -0.916 0.546 1.00 0.00 C ATOM 203 C THR A 14 6.324 -2.418 0.761 1.00 0.00 C ATOM 204 O THR A 14 7.339 -2.845 1.307 1.00 0.00 O ATOM 205 CB THR A 14 5.572 -0.194 1.774 1.00 0.00 C ATOM 206 OG1 THR A 14 6.725 0.100 2.558 1.00 0.00 O ATOM 207 CG2 THR A 14 4.739 -1.115 2.668 1.00 0.00 C ATOM 0 H THR A 14 4.286 -0.379 -0.295 1.00 0.00 H new ATOM 0 HA THR A 14 7.122 -0.518 0.339 1.00 0.00 H new ATOM 0 HB THR A 14 4.961 0.649 1.452 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.454 0.571 3.374 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.368 -0.552 3.525 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.896 -1.509 2.100 1.00 0.00 H new ATOM 0 HG23 THR A 14 5.359 -1.941 3.017 1.00 0.00 H new ATOM 215 N ASP A 15 5.333 -3.180 0.320 1.00 0.00 N ATOM 216 CA ASP A 15 5.382 -4.626 0.456 1.00 0.00 C ATOM 217 C ASP A 15 6.360 -5.198 -0.572 1.00 0.00 C ATOM 218 O ASP A 15 6.953 -6.252 -0.350 1.00 0.00 O ATOM 219 CB ASP A 15 4.009 -5.250 0.201 1.00 0.00 C ATOM 220 CG ASP A 15 2.998 -5.076 1.337 1.00 0.00 C ATOM 221 OD1 ASP A 15 3.224 -4.304 2.280 1.00 0.00 O ATOM 222 OD2 ASP A 15 1.925 -5.784 1.225 1.00 0.00 O ATOM 0 H ASP A 15 4.491 -2.823 -0.132 1.00 0.00 H new ATOM 0 HA ASP A 15 5.700 -4.858 1.472 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.591 -4.814 -0.707 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.140 -6.315 0.012 1.00 0.00 H new ATOM 228 N SER A 16 6.498 -4.478 -1.676 1.00 0.00 N ATOM 229 CA SER A 16 7.393 -4.901 -2.738 1.00 0.00 C ATOM 230 C SER A 16 8.847 -4.644 -2.332 1.00 0.00 C ATOM 231 O SER A 16 9.764 -5.263 -2.869 1.00 0.00 O ATOM 232 CB SER A 16 7.074 -4.179 -4.049 1.00 0.00 C ATOM 233 OG SER A 16 6.161 -4.917 -4.857 1.00 0.00 O ATOM 0 H SER A 16 6.004 -3.604 -1.857 1.00 0.00 H new ATOM 0 HA SER A 16 7.250 -5.970 -2.899 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.652 -3.198 -3.829 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.997 -4.012 -4.605 1.00 0.00 H new ATOM 0 HG SER A 16 5.982 -4.422 -5.684 1.00 0.00 H new ATOM 239 N PHE A 17 9.009 -3.730 -1.386 1.00 0.00 N ATOM 240 CA PHE A 17 10.335 -3.384 -0.902 1.00 0.00 C ATOM 241 C PHE A 17 10.885 -4.477 0.018 1.00 0.00 C ATOM 242 O PHE A 17 12.098 -4.600 0.184 1.00 0.00 O ATOM 243 CB PHE A 17 10.195 -2.086 -0.103 1.00 0.00 C ATOM 244 CG PHE A 17 11.143 -1.986 1.093 1.00 0.00 C ATOM 245 CD1 PHE A 17 12.482 -1.853 0.890 1.00 0.00 C ATOM 246 CD2 PHE A 17 10.649 -2.029 2.359 1.00 0.00 C ATOM 247 CE1 PHE A 17 13.363 -1.759 1.999 1.00 0.00 C ATOM 248 CE2 PHE A 17 11.530 -1.936 3.469 1.00 0.00 C ATOM 249 CZ PHE A 17 12.868 -1.803 3.266 1.00 0.00 C ATOM 0 H PHE A 17 8.245 -3.219 -0.943 1.00 0.00 H new ATOM 0 HA PHE A 17 11.021 -3.273 -1.742 1.00 0.00 H new ATOM 0 HB2 PHE A 17 10.375 -1.241 -0.768 1.00 0.00 H new ATOM 0 HB3 PHE A 17 9.168 -1.999 0.252 1.00 0.00 H new ATOM 0 HD1 PHE A 17 12.875 -1.819 -0.116 1.00 0.00 H new ATOM 0 HD2 PHE A 17 9.586 -2.134 2.521 1.00 0.00 H new ATOM 0 HE1 PHE A 17 14.426 -1.653 1.837 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.137 -1.971 4.474 1.00 0.00 H new ATOM 0 HZ PHE A 17 13.538 -1.732 4.110 1.00 0.00 H new ATOM 259 N VAL A 18 9.967 -5.243 0.589 1.00 0.00 N ATOM 260 CA VAL A 18 10.346 -6.321 1.486 1.00 0.00 C ATOM 261 C VAL A 18 11.060 -7.415 0.690 1.00 0.00 C ATOM 262 O VAL A 18 11.925 -8.110 1.219 1.00 0.00 O ATOM 263 CB VAL A 18 9.115 -6.834 2.236 1.00 0.00 C ATOM 264 CG1 VAL A 18 9.519 -7.761 3.385 1.00 0.00 C ATOM 265 CG2 VAL A 18 8.260 -5.672 2.746 1.00 0.00 C ATOM 0 H VAL A 18 8.962 -5.138 0.448 1.00 0.00 H new ATOM 0 HA VAL A 18 11.044 -5.961 2.242 1.00 0.00 H new ATOM 0 HB VAL A 18 8.513 -7.412 1.535 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.625 -8.111 3.901 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.067 -8.615 2.988 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.153 -7.217 4.085 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.392 -6.064 3.275 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.851 -5.056 3.424 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.928 -5.067 1.902 1.00 0.00 H new ATOM 275 N GLY A 19 10.669 -7.534 -0.571 1.00 0.00 N ATOM 276 CA GLY A 19 11.261 -8.533 -1.447 1.00 0.00 C ATOM 277 C GLY A 19 12.553 -8.011 -2.078 1.00 0.00 C ATOM 278 O GLY A 19 13.208 -8.723 -2.837 1.00 0.00 O ATOM 0 H GLY A 19 9.950 -6.956 -1.007 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.469 -9.441 -0.881 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.552 -8.801 -2.230 1.00 0.00 H new ATOM 282 N LEU A 20 12.881 -6.772 -1.740 1.00 0.00 N ATOM 283 CA LEU A 20 14.084 -6.147 -2.265 1.00 0.00 C ATOM 284 C LEU A 20 15.254 -6.434 -1.324 1.00 0.00 C ATOM 285 O LEU A 20 16.413 -6.395 -1.737 1.00 0.00 O ATOM 286 CB LEU A 20 13.847 -4.657 -2.516 1.00 0.00 C ATOM 287 CG LEU A 20 13.940 -4.198 -3.973 1.00 0.00 C ATOM 288 CD1 LEU A 20 12.705 -4.634 -4.764 1.00 0.00 C ATOM 289 CD2 LEU A 20 14.172 -2.689 -4.059 1.00 0.00 C ATOM 0 H LEU A 20 12.335 -6.185 -1.110 1.00 0.00 H new ATOM 0 HA LEU A 20 14.343 -6.572 -3.235 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.858 -4.398 -2.137 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.571 -4.091 -1.931 1.00 0.00 H new ATOM 0 HG LEU A 20 14.803 -4.682 -4.430 1.00 0.00 H new ATOM 0 HD11 LEU A 20 12.796 -4.296 -5.796 1.00 0.00 H new ATOM 0 HD12 LEU A 20 12.625 -5.721 -4.744 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.813 -4.197 -4.316 1.00 0.00 H new ATOM 0 HD21 LEU A 20 14.234 -2.389 -5.105 1.00 0.00 H new ATOM 0 HD22 LEU A 20 13.344 -2.166 -3.580 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.103 -2.435 -3.553 1.00 0.00 H new ATOM 301 N MET A 21 14.913 -6.717 -0.075 1.00 0.00 N ATOM 302 CA MET A 21 15.922 -7.011 0.929 1.00 0.00 C ATOM 303 C MET A 21 16.575 -8.368 0.668 1.00 0.00 C ATOM 304 O MET A 21 17.769 -8.544 0.910 1.00 0.00 O ATOM 305 CB MET A 21 15.277 -7.012 2.316 1.00 0.00 C ATOM 306 CG MET A 21 16.009 -6.059 3.262 1.00 0.00 C ATOM 307 SD MET A 21 14.922 -5.561 4.589 1.00 0.00 S ATOM 308 CE MET A 21 16.101 -5.440 5.925 1.00 0.00 C ATOM 0 H MET A 21 13.952 -6.749 0.265 1.00 0.00 H new ATOM 0 HA MET A 21 16.693 -6.242 0.878 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.231 -6.717 2.235 1.00 0.00 H new ATOM 0 HB3 MET A 21 15.292 -8.021 2.727 1.00 0.00 H new ATOM 0 HG2 MET A 21 16.894 -6.547 3.670 1.00 0.00 H new ATOM 0 HG3 MET A 21 16.353 -5.182 2.714 1.00 0.00 H new ATOM 0 HE1 MET A 21 15.587 -5.137 6.837 1.00 0.00 H new ATOM 0 HE2 MET A 21 16.575 -6.409 6.081 1.00 0.00 H new ATOM 0 HE3 MET A 21 16.861 -4.700 5.674 1.00 0.00 H new TER 318 MET A 21