USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 162 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 HIS : no HD1:sc= -0.027 X(o=-0.027,f=-0.18) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0182 USER MOD Single : A 12 HIS : no HD1:sc= -0.0243 X(o=-0.024,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.964 K(o=-0.96,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -7.214 -13.574 -7.114 1.00 0.00 N ATOM 2 CA HIS A 1 -7.012 -13.081 -5.743 1.00 0.00 C ATOM 3 C HIS A 1 -5.608 -13.387 -5.176 1.00 0.00 C ATOM 4 O HIS A 1 -5.245 -14.541 -4.960 1.00 0.00 O ATOM 5 CB HIS A 1 -8.099 -13.621 -4.794 1.00 0.00 C ATOM 6 CG HIS A 1 -9.234 -12.621 -4.557 1.00 0.00 C ATOM 7 ND1 HIS A 1 -9.109 -11.337 -4.232 1.00 0.00 N ATOM 8 CD2 HIS A 1 -10.539 -12.899 -4.617 1.00 0.00 C ATOM 9 CE1 HIS A 1 -10.331 -10.818 -4.095 1.00 0.00 C ATOM 10 NE2 HIS A 1 -11.206 -11.786 -4.335 1.00 0.00 N ATOM 0 H1 HIS A 1 -8.175 -13.335 -7.431 1.00 0.00 H new ATOM 0 H2 HIS A 1 -6.520 -13.130 -7.748 1.00 0.00 H new ATOM 0 H3 HIS A 1 -7.090 -14.606 -7.133 1.00 0.00 H new ATOM 0 HA HIS A 1 -7.093 -11.996 -5.806 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -8.512 -14.540 -5.209 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -7.644 -13.879 -3.838 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -10.974 -13.859 -4.853 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -10.565 -9.796 -3.836 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -12.221 -11.691 -4.307 1.00 0.00 H new ATOM 19 N GLY A 2 -4.782 -12.333 -5.175 1.00 0.00 N ATOM 20 CA GLY A 2 -3.380 -12.415 -4.723 1.00 0.00 C ATOM 21 C GLY A 2 -2.691 -11.046 -4.783 1.00 0.00 C ATOM 22 O GLY A 2 -2.798 -10.248 -3.855 1.00 0.00 O ATOM 0 H GLY A 2 -5.061 -11.402 -5.485 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.347 -12.796 -3.702 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.836 -13.125 -5.346 1.00 0.00 H new ATOM 26 N LEU A 3 -2.220 -10.709 -5.980 1.00 0.00 N ATOM 27 CA LEU A 3 -1.590 -9.399 -6.253 1.00 0.00 C ATOM 28 C LEU A 3 -2.547 -8.199 -6.114 1.00 0.00 C ATOM 29 O LEU A 3 -2.194 -7.186 -5.521 1.00 0.00 O ATOM 30 CB LEU A 3 -0.893 -9.353 -7.621 1.00 0.00 C ATOM 31 CG LEU A 3 -1.848 -9.356 -8.822 1.00 0.00 C ATOM 32 CD1 LEU A 3 -1.199 -8.603 -9.982 1.00 0.00 C ATOM 33 CD2 LEU A 3 -2.199 -10.781 -9.255 1.00 0.00 C ATOM 0 H LEU A 3 -2.259 -11.325 -6.792 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.837 -9.301 -5.471 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.272 -8.458 -7.669 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.224 -10.210 -7.703 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.774 -8.862 -8.528 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.874 -8.602 -10.838 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.995 -7.576 -9.680 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.265 -9.093 -10.257 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.877 -10.746 -10.108 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.289 -11.310 -9.537 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.682 -11.304 -8.429 1.00 0.00 H new ATOM 45 N ALA A 4 -3.807 -8.400 -6.501 1.00 0.00 N ATOM 46 CA ALA A 4 -4.880 -7.401 -6.306 1.00 0.00 C ATOM 47 C ALA A 4 -5.045 -6.981 -4.831 1.00 0.00 C ATOM 48 O ALA A 4 -5.345 -5.829 -4.543 1.00 0.00 O ATOM 49 CB ALA A 4 -6.195 -7.954 -6.861 1.00 0.00 C ATOM 0 H ALA A 4 -4.121 -9.256 -6.959 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.597 -6.500 -6.850 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.988 -7.219 -6.718 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.081 -8.164 -7.925 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.454 -8.873 -6.336 1.00 0.00 H new ATOM 55 N SER A 5 -4.627 -7.883 -3.940 1.00 0.00 N ATOM 56 CA SER A 5 -4.623 -7.686 -2.478 1.00 0.00 C ATOM 57 C SER A 5 -3.243 -7.249 -1.946 1.00 0.00 C ATOM 58 O SER A 5 -3.160 -6.515 -0.962 1.00 0.00 O ATOM 59 CB SER A 5 -5.062 -8.983 -1.794 1.00 0.00 C ATOM 60 OG SER A 5 -5.658 -8.666 -0.539 1.00 0.00 O ATOM 0 H SER A 5 -4.271 -8.798 -4.217 1.00 0.00 H new ATOM 0 HA SER A 5 -5.321 -6.881 -2.248 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.772 -9.519 -2.424 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.205 -9.641 -1.649 1.00 0.00 H new ATOM 0 HG SER A 5 -5.944 -9.491 -0.095 1.00 0.00 H new ATOM 66 N THR A 6 -2.166 -7.573 -2.675 1.00 0.00 N ATOM 67 CA THR A 6 -0.785 -7.113 -2.367 1.00 0.00 C ATOM 68 C THR A 6 -0.676 -5.574 -2.383 1.00 0.00 C ATOM 69 O THR A 6 0.035 -4.965 -1.583 1.00 0.00 O ATOM 70 CB THR A 6 0.271 -7.801 -3.269 1.00 0.00 C ATOM 71 OG1 THR A 6 1.465 -7.941 -2.505 1.00 0.00 O ATOM 72 CG2 THR A 6 0.649 -7.098 -4.582 1.00 0.00 C ATOM 0 H THR A 6 -2.218 -8.166 -3.503 1.00 0.00 H new ATOM 0 HA THR A 6 -0.560 -7.425 -1.347 1.00 0.00 H new ATOM 0 HB THR A 6 -0.198 -8.736 -3.576 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.153 -8.376 -3.050 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.396 -7.691 -5.110 1.00 0.00 H new ATOM 0 HG22 THR A 6 -0.238 -6.992 -5.207 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.057 -6.112 -4.362 1.00 0.00 H new ATOM 80 N LEU A 7 -1.539 -4.972 -3.202 1.00 0.00 N ATOM 81 CA LEU A 7 -1.689 -3.509 -3.330 1.00 0.00 C ATOM 82 C LEU A 7 -2.748 -2.925 -2.379 1.00 0.00 C ATOM 83 O LEU A 7 -2.971 -1.720 -2.384 1.00 0.00 O ATOM 84 CB LEU A 7 -2.063 -3.200 -4.782 1.00 0.00 C ATOM 85 CG LEU A 7 -0.941 -3.570 -5.756 1.00 0.00 C ATOM 86 CD1 LEU A 7 -1.545 -4.053 -7.074 1.00 0.00 C ATOM 87 CD2 LEU A 7 -0.028 -2.366 -6.006 1.00 0.00 C ATOM 0 H LEU A 7 -2.170 -5.493 -3.811 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.743 -3.043 -3.053 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.968 -3.747 -5.047 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.292 -2.139 -4.879 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.343 -4.370 -5.318 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.745 -4.316 -7.766 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.168 -4.928 -6.890 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.154 -3.260 -7.508 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.764 -2.648 -6.700 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.611 -1.550 -6.432 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.414 -2.043 -5.064 1.00 0.00 H new ATOM 99 N THR A 8 -3.268 -3.758 -1.482 1.00 0.00 N ATOM 100 CA THR A 8 -4.252 -3.378 -0.438 1.00 0.00 C ATOM 101 C THR A 8 -3.575 -3.338 0.951 1.00 0.00 C ATOM 102 O THR A 8 -4.111 -2.778 1.903 1.00 0.00 O ATOM 103 CB THR A 8 -5.431 -4.370 -0.488 1.00 0.00 C ATOM 104 OG1 THR A 8 -5.898 -4.456 -1.840 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.608 -3.983 0.416 1.00 0.00 C ATOM 0 H THR A 8 -3.018 -4.746 -1.449 1.00 0.00 H new ATOM 0 HA THR A 8 -4.638 -2.376 -0.625 1.00 0.00 H new ATOM 0 HB THR A 8 -5.056 -5.325 -0.120 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.648 -5.085 -1.888 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.397 -4.729 0.325 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.271 -3.935 1.451 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.993 -3.009 0.114 1.00 0.00 H new ATOM 113 N ARG A 9 -2.364 -3.893 1.027 1.00 0.00 N ATOM 114 CA ARG A 9 -1.532 -3.894 2.249 1.00 0.00 C ATOM 115 C ARG A 9 -0.383 -2.876 2.180 1.00 0.00 C ATOM 116 O ARG A 9 -0.301 -1.984 3.020 1.00 0.00 O ATOM 117 CB ARG A 9 -0.950 -5.281 2.518 1.00 0.00 C ATOM 118 CG ARG A 9 -2.038 -6.314 2.805 1.00 0.00 C ATOM 119 CD ARG A 9 -1.403 -7.608 3.312 1.00 0.00 C ATOM 120 NE ARG A 9 -1.835 -7.856 4.700 1.00 0.00 N ATOM 121 CZ ARG A 9 -1.354 -7.308 5.821 1.00 0.00 C ATOM 122 NH1 ARG A 9 -0.363 -6.424 5.826 1.00 0.00 N ATOM 123 NH2 ARG A 9 -1.882 -7.650 6.985 1.00 0.00 N ATOM 0 H ARG A 9 -1.921 -4.362 0.237 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.196 -3.607 3.065 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.364 -5.601 1.656 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.267 -5.229 3.366 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.735 -5.925 3.547 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.613 -6.511 1.900 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.694 -8.443 2.674 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.316 -7.535 3.265 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.593 -8.528 4.820 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.067 -6.134 4.947 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.031 -6.035 6.708 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.647 -8.324 7.020 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.524 -7.239 7.848 1.00 0.00 H new ATOM 137 N TRP A 10 0.420 -2.941 1.118 1.00 0.00 N ATOM 138 CA TRP A 10 1.482 -1.943 0.874 1.00 0.00 C ATOM 139 C TRP A 10 0.930 -0.506 0.737 1.00 0.00 C ATOM 140 O TRP A 10 1.515 0.428 1.285 1.00 0.00 O ATOM 141 CB TRP A 10 2.355 -2.420 -0.301 1.00 0.00 C ATOM 142 CG TRP A 10 2.678 -1.353 -1.339 1.00 0.00 C ATOM 143 CD1 TRP A 10 2.033 -1.214 -2.506 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.592 -0.315 -1.236 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.510 -0.131 -3.138 1.00 0.00 N ATOM 146 CE2 TRP A 10 3.459 0.438 -2.391 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.506 0.056 -0.258 1.00 0.00 C ATOM 148 CZ2 TRP A 10 4.249 1.556 -2.585 1.00 0.00 C ATOM 149 CZ3 TRP A 10 5.277 1.200 -0.433 1.00 0.00 C ATOM 150 CH2 TRP A 10 5.156 1.946 -1.605 1.00 0.00 C ATOM 0 H TRP A 10 0.362 -3.671 0.408 1.00 0.00 H new ATOM 0 HA TRP A 10 2.130 -1.872 1.748 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.291 -2.813 0.097 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.848 -3.247 -0.798 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.257 -1.867 -2.877 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.196 0.206 -4.048 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.617 -0.542 0.635 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.162 2.127 -3.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.968 1.510 0.337 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.766 2.825 -1.752 1.00 0.00 H new ATOM 161 N ALA A 11 -0.307 -0.417 0.241 1.00 0.00 N ATOM 162 CA ALA A 11 -1.076 0.846 0.153 1.00 0.00 C ATOM 163 C ALA A 11 -1.547 1.406 1.511 1.00 0.00 C ATOM 164 O ALA A 11 -2.103 2.499 1.585 1.00 0.00 O ATOM 165 CB ALA A 11 -2.284 0.665 -0.764 1.00 0.00 C ATOM 0 H ALA A 11 -0.817 -1.225 -0.117 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.381 1.579 -0.256 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.841 1.600 -0.821 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.945 0.384 -1.761 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.929 -0.118 -0.366 1.00 0.00 H new ATOM 171 N HIS A 12 -1.252 0.667 2.577 1.00 0.00 N ATOM 172 CA HIS A 12 -1.494 1.084 3.974 1.00 0.00 C ATOM 173 C HIS A 12 -0.185 1.385 4.731 1.00 0.00 C ATOM 174 O HIS A 12 -0.191 1.646 5.932 1.00 0.00 O ATOM 175 CB HIS A 12 -2.280 -0.024 4.685 1.00 0.00 C ATOM 176 CG HIS A 12 -3.806 0.115 4.634 1.00 0.00 C ATOM 177 ND1 HIS A 12 -4.620 -0.412 5.539 1.00 0.00 N ATOM 178 CD2 HIS A 12 -4.554 0.852 3.802 1.00 0.00 C ATOM 179 CE1 HIS A 12 -5.861 0.000 5.280 1.00 0.00 C ATOM 180 NE2 HIS A 12 -5.817 0.783 4.209 1.00 0.00 N ATOM 0 H HIS A 12 -0.829 -0.258 2.503 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.067 2.011 3.963 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.005 -0.982 4.244 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.970 -0.053 5.729 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.193 1.406 2.948 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.746 -0.258 5.842 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.613 1.250 3.775 1.00 0.00 H new ATOM 189 N TYR A 13 0.901 1.470 3.968 1.00 0.00 N ATOM 190 CA TYR A 13 2.245 1.809 4.470 1.00 0.00 C ATOM 191 C TYR A 13 2.746 3.140 3.920 1.00 0.00 C ATOM 192 O TYR A 13 2.751 4.141 4.637 1.00 0.00 O ATOM 193 CB TYR A 13 3.245 0.700 4.144 1.00 0.00 C ATOM 194 CG TYR A 13 3.410 -0.255 5.314 1.00 0.00 C ATOM 195 CD1 TYR A 13 3.580 0.227 6.611 1.00 0.00 C ATOM 196 CD2 TYR A 13 3.557 -1.610 5.048 1.00 0.00 C ATOM 197 CE1 TYR A 13 3.898 -0.641 7.640 1.00 0.00 C ATOM 198 CE2 TYR A 13 3.875 -2.479 6.079 1.00 0.00 C ATOM 199 CZ TYR A 13 4.030 -1.995 7.369 1.00 0.00 C ATOM 200 OH TYR A 13 4.246 -2.863 8.392 1.00 0.00 O ATOM 0 H TYR A 13 0.879 1.303 2.962 1.00 0.00 H new ATOM 0 HA TYR A 13 2.161 1.907 5.552 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.907 0.149 3.267 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.210 1.140 3.892 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.463 1.281 6.813 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.424 -1.984 4.044 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.042 -0.269 8.643 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.002 -3.533 5.878 1.00 0.00 H new ATOM 0 HH TYR A 13 4.315 -3.774 8.039 1.00 0.00 H new ATOM 210 N ASN A 14 2.963 3.154 2.606 1.00 0.00 N ATOM 211 CA ASN A 14 3.317 4.377 1.864 1.00 0.00 C ATOM 212 C ASN A 14 2.270 5.483 2.076 1.00 0.00 C ATOM 213 O ASN A 14 2.590 6.643 1.912 1.00 0.00 O ATOM 214 CB ASN A 14 3.473 4.083 0.366 1.00 0.00 C ATOM 215 CG ASN A 14 2.132 3.854 -0.331 1.00 0.00 C ATOM 216 OD1 ASN A 14 1.418 2.896 -0.079 1.00 0.00 O ATOM 217 ND2 ASN A 14 1.656 4.882 -1.003 1.00 0.00 N ATOM 0 H ASN A 14 2.900 2.322 2.020 1.00 0.00 H new ATOM 0 HA ASN A 14 4.272 4.729 2.254 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.989 4.916 -0.112 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.101 3.202 0.236 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.685 4.881 -1.316 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.258 5.679 -1.210 1.00 0.00 H new ATOM 224 N ALA A 15 1.050 5.147 2.490 1.00 0.00 N ATOM 225 CA ALA A 15 0.010 6.150 2.806 1.00 0.00 C ATOM 226 C ALA A 15 0.506 7.223 3.800 1.00 0.00 C ATOM 227 O ALA A 15 0.427 8.413 3.504 1.00 0.00 O ATOM 228 CB ALA A 15 -1.222 5.428 3.355 1.00 0.00 C ATOM 0 H ALA A 15 0.746 4.182 2.618 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.245 6.680 1.888 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.996 6.158 3.592 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.598 4.730 2.607 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.951 4.881 4.258 1.00 0.00 H new ATOM 234 N LEU A 16 1.265 6.769 4.801 1.00 0.00 N ATOM 235 CA LEU A 16 1.909 7.643 5.802 1.00 0.00 C ATOM 236 C LEU A 16 3.440 7.705 5.621 1.00 0.00 C ATOM 237 O LEU A 16 4.059 8.717 5.935 1.00 0.00 O ATOM 238 CB LEU A 16 1.552 7.174 7.220 1.00 0.00 C ATOM 239 CG LEU A 16 1.143 8.312 8.170 1.00 0.00 C ATOM 240 CD1 LEU A 16 0.602 7.715 9.469 1.00 0.00 C ATOM 241 CD2 LEU A 16 2.297 9.262 8.510 1.00 0.00 C ATOM 0 H LEU A 16 1.455 5.777 4.946 1.00 0.00 H new ATOM 0 HA LEU A 16 1.528 8.653 5.651 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.736 6.454 7.159 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.408 6.650 7.645 1.00 0.00 H new ATOM 0 HG LEU A 16 0.383 8.896 7.651 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.311 8.519 10.145 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.266 7.093 9.250 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.375 7.107 9.939 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.940 10.041 9.184 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.098 8.703 8.994 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.674 9.718 7.595 1.00 0.00 H new ATOM 253 N ILE A 17 4.029 6.642 5.069 1.00 0.00 N ATOM 254 CA ILE A 17 5.472 6.588 4.732 1.00 0.00 C ATOM 255 C ILE A 17 5.750 7.240 3.348 1.00 0.00 C ATOM 256 O ILE A 17 6.813 7.082 2.748 1.00 0.00 O ATOM 257 CB ILE A 17 5.986 5.127 4.855 1.00 0.00 C ATOM 258 CG1 ILE A 17 5.591 4.515 6.214 1.00 0.00 C ATOM 259 CG2 ILE A 17 7.518 5.054 4.721 1.00 0.00 C ATOM 260 CD1 ILE A 17 5.803 2.999 6.335 1.00 0.00 C ATOM 0 H ILE A 17 3.525 5.786 4.838 1.00 0.00 H new ATOM 0 HA ILE A 17 6.040 7.182 5.448 1.00 0.00 H new ATOM 0 HB ILE A 17 5.523 4.565 4.044 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.165 5.010 6.998 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.540 4.735 6.402 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.842 4.017 4.812 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.817 5.444 3.748 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.981 5.649 5.508 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.496 2.667 7.327 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.207 2.487 5.580 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.857 2.766 6.185 1.00 0.00 H new ATOM 272 N ARG A 18 4.774 7.981 2.821 1.00 0.00 N ATOM 273 CA ARG A 18 4.930 8.744 1.569 1.00 0.00 C ATOM 274 C ARG A 18 5.859 9.949 1.764 1.00 0.00 C ATOM 275 O ARG A 18 6.439 10.168 2.825 1.00 0.00 O ATOM 276 CB ARG A 18 3.590 9.228 0.996 1.00 0.00 C ATOM 277 CG ARG A 18 3.306 8.527 -0.336 1.00 0.00 C ATOM 278 CD ARG A 18 2.554 9.459 -1.283 1.00 0.00 C ATOM 279 NE ARG A 18 1.812 8.677 -2.290 1.00 0.00 N ATOM 280 CZ ARG A 18 0.536 8.298 -2.176 1.00 0.00 C ATOM 281 NH1 ARG A 18 -0.174 8.553 -1.082 1.00 0.00 N ATOM 282 NH2 ARG A 18 -0.053 7.628 -3.153 1.00 0.00 N ATOM 0 H ARG A 18 3.851 8.073 3.245 1.00 0.00 H new ATOM 0 HA ARG A 18 5.373 8.052 0.853 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.787 9.022 1.703 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.616 10.308 0.850 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.243 8.212 -0.795 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.718 7.626 -0.161 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.863 10.084 -0.717 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.257 10.129 -1.779 1.00 0.00 H new ATOM 0 HE ARG A 18 2.311 8.405 -3.137 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.254 9.050 -0.301 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.147 8.251 -1.023 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.467 7.398 -4.000 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.027 7.342 -3.060 1.00 0.00 H new ATOM 296 N ALA A 19 5.990 10.703 0.680 1.00 0.00 N ATOM 297 CA ALA A 19 6.769 11.952 0.644 1.00 0.00 C ATOM 298 C ALA A 19 6.110 12.988 -0.292 1.00 0.00 C ATOM 299 O ALA A 19 6.757 13.651 -1.099 1.00 0.00 O ATOM 300 CB ALA A 19 8.211 11.608 0.253 1.00 0.00 C ATOM 0 H ALA A 19 5.557 10.469 -0.213 1.00 0.00 H new ATOM 0 HA ALA A 19 6.787 12.424 1.627 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.807 12.520 0.220 1.00 0.00 H new ATOM 0 HB2 ALA A 19 8.634 10.924 0.989 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.219 11.134 -0.729 1.00 0.00 H new ATOM 306 N PHE A 20 4.782 13.051 -0.216 1.00 0.00 N ATOM 307 CA PHE A 20 3.991 14.001 -1.022 1.00 0.00 C ATOM 308 C PHE A 20 3.743 15.332 -0.285 1.00 0.00 C ATOM 309 O PHE A 20 3.511 15.274 0.944 1.00 0.00 O ATOM 310 CB PHE A 20 2.666 13.338 -1.427 1.00 0.00 C ATOM 311 CG PHE A 20 1.882 14.150 -2.451 1.00 0.00 C ATOM 312 CD1 PHE A 20 2.452 14.508 -3.674 1.00 0.00 C ATOM 313 CD2 PHE A 20 0.568 14.524 -2.167 1.00 0.00 C ATOM 314 CE1 PHE A 20 1.716 15.240 -4.597 1.00 0.00 C ATOM 315 CE2 PHE A 20 -0.162 15.253 -3.100 1.00 0.00 C ATOM 316 CZ PHE A 20 0.415 15.609 -4.309 1.00 0.00 C ATOM 0 H PHE A 20 4.222 12.457 0.395 1.00 0.00 H new ATOM 0 HA PHE A 20 4.564 14.250 -1.915 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.871 12.349 -1.836 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.052 13.194 -0.538 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.466 14.216 -3.903 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.119 14.248 -1.225 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.160 15.521 -5.540 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.180 15.542 -2.882 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.154 16.177 -5.030 1.00 0.00 H new TER 326 PHE A 20