USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 209 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 X(o=0,f=-0.0043) USER MOD Single : A 1 HIS N :NH3+ 162:sc=0.000339 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot -149:sc= 1.32 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0119 K(o=-0.012,f=-1.4!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -20.865 -3.115 4.768 1.00 0.00 N ATOM 2 CA HIS A 1 -19.400 -2.832 4.682 1.00 0.00 C ATOM 3 C HIS A 1 -19.047 -2.267 3.301 1.00 0.00 C ATOM 4 O HIS A 1 -19.674 -2.592 2.310 1.00 0.00 O ATOM 5 CB HIS A 1 -18.711 -4.184 4.898 1.00 0.00 C ATOM 6 CG HIS A 1 -17.917 -4.148 6.176 1.00 0.00 C ATOM 7 ND1 HIS A 1 -18.370 -4.740 7.345 1.00 0.00 N ATOM 8 CD2 HIS A 1 -16.700 -3.593 6.484 1.00 0.00 C ATOM 9 CE1 HIS A 1 -17.438 -4.529 8.293 1.00 0.00 C ATOM 10 NE2 HIS A 1 -16.399 -3.834 7.821 1.00 0.00 N ATOM 0 H1 HIS A 1 -21.047 -3.763 5.561 1.00 0.00 H new ATOM 0 H2 HIS A 1 -21.382 -2.226 4.921 1.00 0.00 H new ATOM 0 H3 HIS A 1 -21.186 -3.554 3.882 1.00 0.00 H new ATOM 0 HA HIS A 1 -19.084 -2.094 5.419 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -19.455 -4.980 4.943 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -18.055 -4.408 4.057 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -16.071 -3.051 5.793 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -17.520 -4.879 9.311 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -15.565 -3.543 8.331 1.00 0.00 H new ATOM 17 N ALA A 2 -18.044 -1.426 3.231 1.00 0.00 N ATOM 18 CA ALA A 2 -17.642 -0.838 1.915 1.00 0.00 C ATOM 19 C ALA A 2 -16.673 -1.781 1.191 1.00 0.00 C ATOM 20 O ALA A 2 -15.714 -2.258 1.767 1.00 0.00 O ATOM 21 CB ALA A 2 -16.950 0.483 2.260 1.00 0.00 C ATOM 0 H ALA A 2 -17.486 -1.121 4.029 1.00 0.00 H new ATOM 0 HA ALA A 2 -18.495 -0.687 1.253 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -16.626 0.974 1.343 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.647 1.131 2.792 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.084 0.286 2.892 1.00 0.00 H new ATOM 27 N TRP A 3 -16.918 -2.050 -0.069 1.00 0.00 N ATOM 28 CA TRP A 3 -16.013 -2.965 -0.838 1.00 0.00 C ATOM 29 C TRP A 3 -14.874 -2.184 -1.523 1.00 0.00 C ATOM 30 O TRP A 3 -14.139 -2.731 -2.324 1.00 0.00 O ATOM 31 CB TRP A 3 -16.920 -3.620 -1.885 1.00 0.00 C ATOM 32 CG TRP A 3 -16.449 -5.014 -2.155 1.00 0.00 C ATOM 33 CD1 TRP A 3 -16.667 -6.077 -1.346 1.00 0.00 C ATOM 34 CD2 TRP A 3 -15.688 -5.515 -3.292 1.00 0.00 C ATOM 35 NE1 TRP A 3 -16.088 -7.197 -1.914 1.00 0.00 N ATOM 36 CE2 TRP A 3 -15.474 -6.902 -3.114 1.00 0.00 C ATOM 37 CE3 TRP A 3 -15.169 -4.907 -4.450 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -14.768 -7.659 -4.051 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -14.458 -5.666 -5.394 1.00 0.00 C ATOM 40 CH2 TRP A 3 -14.259 -7.038 -5.195 1.00 0.00 C ATOM 0 H TRP A 3 -17.705 -1.676 -0.599 1.00 0.00 H new ATOM 0 HA TRP A 3 -15.530 -3.694 -0.188 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -17.950 -3.636 -1.530 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -16.909 -3.037 -2.806 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -17.205 -6.054 -0.410 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -16.112 -8.128 -1.497 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -15.318 -3.850 -4.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -14.616 -8.717 -3.893 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -14.062 -5.189 -6.278 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -13.712 -7.616 -5.925 1.00 0.00 H new ATOM 51 N TYR A 4 -14.716 -0.917 -1.215 1.00 0.00 N ATOM 52 CA TYR A 4 -13.621 -0.115 -1.851 1.00 0.00 C ATOM 53 C TYR A 4 -12.759 0.582 -0.785 1.00 0.00 C ATOM 54 O TYR A 4 -12.042 1.522 -1.076 1.00 0.00 O ATOM 55 CB TYR A 4 -14.340 0.917 -2.736 1.00 0.00 C ATOM 56 CG TYR A 4 -15.207 1.828 -1.890 1.00 0.00 C ATOM 57 CD1 TYR A 4 -14.666 2.992 -1.330 1.00 0.00 C ATOM 58 CD2 TYR A 4 -16.553 1.507 -1.668 1.00 0.00 C ATOM 59 CE1 TYR A 4 -15.467 3.834 -0.550 1.00 0.00 C ATOM 60 CE2 TYR A 4 -17.355 2.350 -0.888 1.00 0.00 C ATOM 61 CZ TYR A 4 -16.813 3.512 -0.329 1.00 0.00 C ATOM 62 OH TYR A 4 -17.606 4.342 0.438 1.00 0.00 O ATOM 0 H TYR A 4 -15.297 -0.405 -0.552 1.00 0.00 H new ATOM 0 HA TYR A 4 -12.942 -0.743 -2.428 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -13.607 1.509 -3.284 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -14.954 0.405 -3.477 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -13.629 3.240 -1.500 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -16.972 0.609 -2.098 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -15.048 4.731 -0.119 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -18.392 2.103 -0.718 1.00 0.00 H new ATOM 0 HH TYR A 4 -18.512 3.972 0.490 1.00 0.00 H new ATOM 72 N SER A 5 -12.820 0.131 0.446 1.00 0.00 N ATOM 73 CA SER A 5 -12.007 0.771 1.524 1.00 0.00 C ATOM 74 C SER A 5 -10.823 -0.120 1.923 1.00 0.00 C ATOM 75 O SER A 5 -9.852 0.347 2.486 1.00 0.00 O ATOM 76 CB SER A 5 -12.971 0.940 2.697 1.00 0.00 C ATOM 77 OG SER A 5 -12.472 1.942 3.572 1.00 0.00 O ATOM 0 H SER A 5 -13.398 -0.653 0.749 1.00 0.00 H new ATOM 0 HA SER A 5 -11.580 1.720 1.200 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.960 1.218 2.333 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.082 -0.004 3.231 1.00 0.00 H new ATOM 0 HG SER A 5 -13.088 2.055 4.325 1.00 0.00 H new ATOM 83 N HIS A 6 -10.894 -1.395 1.636 1.00 0.00 N ATOM 84 CA HIS A 6 -9.769 -2.309 1.999 1.00 0.00 C ATOM 85 C HIS A 6 -8.735 -2.358 0.875 1.00 0.00 C ATOM 86 O HIS A 6 -7.550 -2.463 1.122 1.00 0.00 O ATOM 87 CB HIS A 6 -10.412 -3.684 2.204 1.00 0.00 C ATOM 88 CG HIS A 6 -9.802 -4.350 3.407 1.00 0.00 C ATOM 89 ND1 HIS A 6 -10.211 -4.058 4.699 1.00 0.00 N ATOM 90 CD2 HIS A 6 -8.811 -5.292 3.532 1.00 0.00 C ATOM 91 CE1 HIS A 6 -9.476 -4.811 5.536 1.00 0.00 C ATOM 92 NE2 HIS A 6 -8.606 -5.582 4.877 1.00 0.00 N ATOM 0 H HIS A 6 -11.681 -1.842 1.167 1.00 0.00 H new ATOM 0 HA HIS A 6 -9.244 -1.972 2.893 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -11.488 -3.577 2.341 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -10.263 -4.302 1.319 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -8.272 -5.740 2.710 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -9.577 -4.795 6.611 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -7.936 -6.241 5.274 1.00 0.00 H new ATOM 100 N TYR A 7 -9.172 -2.278 -0.355 1.00 0.00 N ATOM 101 CA TYR A 7 -8.206 -2.314 -1.498 1.00 0.00 C ATOM 102 C TYR A 7 -7.358 -1.042 -1.500 1.00 0.00 C ATOM 103 O TYR A 7 -6.162 -1.085 -1.716 1.00 0.00 O ATOM 104 CB TYR A 7 -9.065 -2.397 -2.767 1.00 0.00 C ATOM 105 CG TYR A 7 -9.810 -3.713 -2.798 1.00 0.00 C ATOM 106 CD1 TYR A 7 -9.103 -4.922 -2.787 1.00 0.00 C ATOM 107 CD2 TYR A 7 -11.209 -3.721 -2.841 1.00 0.00 C ATOM 108 CE1 TYR A 7 -9.797 -6.138 -2.817 1.00 0.00 C ATOM 109 CE2 TYR A 7 -11.901 -4.937 -2.871 1.00 0.00 C ATOM 110 CZ TYR A 7 -11.195 -6.145 -2.858 1.00 0.00 C ATOM 111 OH TYR A 7 -11.878 -7.343 -2.889 1.00 0.00 O ATOM 0 H TYR A 7 -10.153 -2.189 -0.619 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.521 -3.159 -1.430 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -9.772 -1.568 -2.793 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.434 -2.305 -3.651 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.023 -4.916 -2.755 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -11.754 -2.789 -2.851 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.253 -7.071 -2.808 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -12.980 -4.943 -2.904 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.713 -7.231 -3.390 1.00 0.00 H new ATOM 121 N VAL A 8 -7.968 0.085 -1.241 1.00 0.00 N ATOM 122 CA VAL A 8 -7.197 1.365 -1.205 1.00 0.00 C ATOM 123 C VAL A 8 -6.221 1.346 -0.019 1.00 0.00 C ATOM 124 O VAL A 8 -5.151 1.917 -0.080 1.00 0.00 O ATOM 125 CB VAL A 8 -8.247 2.480 -1.054 1.00 0.00 C ATOM 126 CG1 VAL A 8 -8.902 2.414 0.330 1.00 0.00 C ATOM 127 CG2 VAL A 8 -7.570 3.842 -1.227 1.00 0.00 C ATOM 0 H VAL A 8 -8.966 0.175 -1.053 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.599 1.518 -2.104 1.00 0.00 H new ATOM 0 HB VAL A 8 -9.015 2.345 -1.816 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -9.642 3.209 0.421 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -9.390 1.448 0.456 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -8.140 2.538 1.099 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.312 4.633 -1.120 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.798 3.964 -0.467 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.117 3.900 -2.217 1.00 0.00 H new ATOM 137 N LEU A 9 -6.578 0.673 1.049 1.00 0.00 N ATOM 138 CA LEU A 9 -5.669 0.592 2.230 1.00 0.00 C ATOM 139 C LEU A 9 -4.600 -0.477 1.983 1.00 0.00 C ATOM 140 O LEU A 9 -3.446 -0.300 2.322 1.00 0.00 O ATOM 141 CB LEU A 9 -6.568 0.196 3.408 1.00 0.00 C ATOM 142 CG LEU A 9 -6.128 0.950 4.666 1.00 0.00 C ATOM 143 CD1 LEU A 9 -6.866 2.290 4.742 1.00 0.00 C ATOM 144 CD2 LEU A 9 -6.462 0.114 5.904 1.00 0.00 C ATOM 0 H LEU A 9 -7.463 0.176 1.151 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.151 1.532 2.422 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.608 0.427 3.178 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.510 -0.879 3.577 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.053 1.128 4.626 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.553 2.827 5.637 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.630 2.886 3.860 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.941 2.112 4.783 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.149 0.650 6.800 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.537 -0.064 5.944 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.938 -0.840 5.851 1.00 0.00 H new ATOM 156 N LYS A 10 -4.977 -1.582 1.380 1.00 0.00 N ATOM 157 CA LYS A 10 -3.986 -2.663 1.096 1.00 0.00 C ATOM 158 C LYS A 10 -2.985 -2.184 0.038 1.00 0.00 C ATOM 159 O LYS A 10 -1.793 -2.374 0.176 1.00 0.00 O ATOM 160 CB LYS A 10 -4.813 -3.841 0.568 1.00 0.00 C ATOM 161 CG LYS A 10 -3.903 -5.051 0.329 1.00 0.00 C ATOM 162 CD LYS A 10 -3.931 -5.968 1.555 1.00 0.00 C ATOM 163 CE LYS A 10 -3.369 -7.345 1.180 1.00 0.00 C ATOM 164 NZ LYS A 10 -1.922 -7.293 1.543 1.00 0.00 N ATOM 0 H LYS A 10 -5.930 -1.779 1.073 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.411 -2.943 1.979 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.594 -4.098 1.283 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.311 -3.560 -0.360 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.234 -5.598 -0.554 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.883 -4.719 0.135 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.343 -5.531 2.362 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.952 -6.069 1.923 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.882 -8.140 1.722 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.501 -7.547 0.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.474 -8.203 1.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.457 -6.533 1.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.826 -7.107 2.562 1.00 0.00 H new ATOM 178 N PHE A 11 -3.463 -1.557 -1.010 1.00 0.00 N ATOM 179 CA PHE A 11 -2.541 -1.056 -2.076 1.00 0.00 C ATOM 180 C PHE A 11 -1.658 0.069 -1.523 1.00 0.00 C ATOM 181 O PHE A 11 -0.461 0.084 -1.734 1.00 0.00 O ATOM 182 CB PHE A 11 -3.459 -0.532 -3.187 1.00 0.00 C ATOM 183 CG PHE A 11 -2.626 0.045 -4.308 1.00 0.00 C ATOM 184 CD1 PHE A 11 -1.940 -0.808 -5.183 1.00 0.00 C ATOM 185 CD2 PHE A 11 -2.539 1.432 -4.472 1.00 0.00 C ATOM 186 CE1 PHE A 11 -1.169 -0.272 -6.221 1.00 0.00 C ATOM 187 CE2 PHE A 11 -1.767 1.968 -5.509 1.00 0.00 C ATOM 188 CZ PHE A 11 -1.082 1.116 -6.384 1.00 0.00 C ATOM 0 H PHE A 11 -4.453 -1.371 -1.173 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.870 -1.833 -2.442 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.085 -1.340 -3.565 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.128 0.231 -2.789 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.006 -1.879 -5.056 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.068 2.089 -3.798 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.641 -0.929 -6.896 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -1.700 3.039 -5.634 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.487 1.529 -7.185 1.00 0.00 H new ATOM 198 N PHE A 12 -2.240 1.007 -0.813 1.00 0.00 N ATOM 199 CA PHE A 12 -1.433 2.132 -0.240 1.00 0.00 C ATOM 200 C PHE A 12 -0.382 1.590 0.738 1.00 0.00 C ATOM 201 O PHE A 12 0.770 1.977 0.697 1.00 0.00 O ATOM 202 CB PHE A 12 -2.448 3.019 0.490 1.00 0.00 C ATOM 203 CG PHE A 12 -1.780 4.299 0.939 1.00 0.00 C ATOM 204 CD1 PHE A 12 -1.564 5.336 0.022 1.00 0.00 C ATOM 205 CD2 PHE A 12 -1.381 4.449 2.272 1.00 0.00 C ATOM 206 CE1 PHE A 12 -0.948 6.521 0.440 1.00 0.00 C ATOM 207 CE2 PHE A 12 -0.764 5.634 2.689 1.00 0.00 C ATOM 208 CZ PHE A 12 -0.548 6.671 1.773 1.00 0.00 C ATOM 0 H PHE A 12 -3.238 1.042 -0.606 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.891 2.684 -1.008 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.286 3.247 -0.169 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.855 2.489 1.351 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.873 5.221 -1.007 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.549 3.650 2.979 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.781 7.321 -0.267 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.454 5.749 3.717 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.073 7.586 2.095 1.00 0.00 H new ATOM 218 N LEU A 13 -0.772 0.693 1.612 1.00 0.00 N ATOM 219 CA LEU A 13 0.205 0.119 2.591 1.00 0.00 C ATOM 220 C LEU A 13 1.252 -0.739 1.867 1.00 0.00 C ATOM 221 O LEU A 13 2.417 -0.726 2.217 1.00 0.00 O ATOM 222 CB LEU A 13 -0.632 -0.743 3.541 1.00 0.00 C ATOM 223 CG LEU A 13 0.173 -1.038 4.811 1.00 0.00 C ATOM 224 CD1 LEU A 13 0.026 0.126 5.792 1.00 0.00 C ATOM 225 CD2 LEU A 13 -0.351 -2.321 5.461 1.00 0.00 C ATOM 0 H LEU A 13 -1.724 0.334 1.690 1.00 0.00 H new ATOM 0 HA LEU A 13 0.750 0.898 3.124 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.557 -0.227 3.797 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.912 -1.675 3.051 1.00 0.00 H new ATOM 0 HG LEU A 13 1.224 -1.164 4.552 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.599 -0.085 6.695 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.399 1.040 5.330 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.025 0.253 6.051 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.221 -2.531 6.364 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.403 -2.195 5.719 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.246 -3.152 4.763 1.00 0.00 H new ATOM 237 N LEU A 14 0.846 -1.481 0.862 1.00 0.00 N ATOM 238 CA LEU A 14 1.824 -2.339 0.118 1.00 0.00 C ATOM 239 C LEU A 14 2.872 -1.468 -0.583 1.00 0.00 C ATOM 240 O LEU A 14 4.041 -1.798 -0.611 1.00 0.00 O ATOM 241 CB LEU A 14 0.993 -3.118 -0.907 1.00 0.00 C ATOM 242 CG LEU A 14 1.721 -4.412 -1.282 1.00 0.00 C ATOM 243 CD1 LEU A 14 1.702 -5.380 -0.095 1.00 0.00 C ATOM 244 CD2 LEU A 14 1.020 -5.062 -2.477 1.00 0.00 C ATOM 0 H LEU A 14 -0.116 -1.529 0.526 1.00 0.00 H new ATOM 0 HA LEU A 14 2.366 -3.009 0.786 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.011 -3.348 -0.494 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.831 -2.509 -1.797 1.00 0.00 H new ATOM 0 HG LEU A 14 2.754 -4.181 -1.543 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.221 -6.299 -0.367 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.201 -4.920 0.758 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.670 -5.611 0.170 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.537 -5.983 -2.745 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.013 -5.289 -2.213 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.036 -4.377 -3.325 1.00 0.00 H new ATOM 256 N VAL A 15 2.461 -0.354 -1.136 1.00 0.00 N ATOM 257 CA VAL A 15 3.434 0.551 -1.827 1.00 0.00 C ATOM 258 C VAL A 15 4.406 1.144 -0.797 1.00 0.00 C ATOM 259 O VAL A 15 5.594 1.233 -1.034 1.00 0.00 O ATOM 260 CB VAL A 15 2.583 1.655 -2.472 1.00 0.00 C ATOM 261 CG1 VAL A 15 3.484 2.803 -2.943 1.00 0.00 C ATOM 262 CG2 VAL A 15 1.831 1.084 -3.678 1.00 0.00 C ATOM 0 H VAL A 15 1.493 -0.031 -1.139 1.00 0.00 H new ATOM 0 HA VAL A 15 4.031 0.027 -2.573 1.00 0.00 H new ATOM 0 HB VAL A 15 1.872 2.030 -1.735 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.873 3.582 -3.399 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.022 3.217 -2.090 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.199 2.428 -3.675 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.227 1.868 -4.135 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.547 0.706 -4.407 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.183 0.271 -3.351 1.00 0.00 H new ATOM 272 N PHE A 16 3.901 1.546 0.346 1.00 0.00 N ATOM 273 CA PHE A 16 4.784 2.134 1.404 1.00 0.00 C ATOM 274 C PHE A 16 5.839 1.114 1.855 1.00 0.00 C ATOM 275 O PHE A 16 6.984 1.460 2.077 1.00 0.00 O ATOM 276 CB PHE A 16 3.846 2.487 2.564 1.00 0.00 C ATOM 277 CG PHE A 16 3.684 3.987 2.643 1.00 0.00 C ATOM 278 CD1 PHE A 16 2.836 4.650 1.748 1.00 0.00 C ATOM 279 CD2 PHE A 16 4.385 4.715 3.612 1.00 0.00 C ATOM 280 CE1 PHE A 16 2.689 6.041 1.821 1.00 0.00 C ATOM 281 CE2 PHE A 16 4.237 6.106 3.686 1.00 0.00 C ATOM 282 CZ PHE A 16 3.389 6.768 2.791 1.00 0.00 C ATOM 0 H PHE A 16 2.913 1.492 0.592 1.00 0.00 H new ATOM 0 HA PHE A 16 5.327 3.007 1.041 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.875 2.013 2.418 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.250 2.104 3.501 1.00 0.00 H new ATOM 0 HD1 PHE A 16 2.295 4.089 1.001 1.00 0.00 H new ATOM 0 HD2 PHE A 16 5.040 4.204 4.302 1.00 0.00 H new ATOM 0 HE1 PHE A 16 2.036 6.552 1.129 1.00 0.00 H new ATOM 0 HE2 PHE A 16 4.777 6.668 4.434 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.275 7.840 2.849 1.00 0.00 H new ATOM 292 N GLY A 17 5.465 -0.137 1.989 1.00 0.00 N ATOM 293 CA GLY A 17 6.448 -1.177 2.421 1.00 0.00 C ATOM 294 C GLY A 17 7.552 -1.302 1.369 1.00 0.00 C ATOM 295 O GLY A 17 8.725 -1.281 1.688 1.00 0.00 O ATOM 0 H GLY A 17 4.520 -0.481 1.817 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.879 -0.908 3.385 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.946 -2.135 2.553 1.00 0.00 H new ATOM 299 N GLU A 18 7.186 -1.420 0.118 1.00 0.00 N ATOM 300 CA GLU A 18 8.219 -1.534 -0.956 1.00 0.00 C ATOM 301 C GLU A 18 8.984 -0.215 -1.080 1.00 0.00 C ATOM 302 O GLU A 18 10.197 -0.202 -1.158 1.00 0.00 O ATOM 303 CB GLU A 18 7.444 -1.846 -2.238 1.00 0.00 C ATOM 304 CG GLU A 18 7.343 -3.365 -2.414 1.00 0.00 C ATOM 305 CD GLU A 18 6.157 -3.705 -3.319 1.00 0.00 C ATOM 306 OE1 GLU A 18 6.206 -3.354 -4.487 1.00 0.00 O ATOM 307 OE2 GLU A 18 5.218 -4.315 -2.830 1.00 0.00 O ATOM 0 H GLU A 18 6.219 -1.442 -0.206 1.00 0.00 H new ATOM 0 HA GLU A 18 8.955 -2.309 -0.745 1.00 0.00 H new ATOM 0 HB2 GLU A 18 6.447 -1.407 -2.190 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.946 -1.402 -3.097 1.00 0.00 H new ATOM 0 HG2 GLU A 18 8.265 -3.752 -2.847 1.00 0.00 H new ATOM 0 HG3 GLU A 18 7.221 -3.845 -1.443 1.00 0.00 H new ATOM 314 N ASN A 19 8.284 0.892 -1.073 1.00 0.00 N ATOM 315 CA ASN A 19 8.968 2.222 -1.165 1.00 0.00 C ATOM 316 C ASN A 19 9.954 2.374 -0.002 1.00 0.00 C ATOM 317 O ASN A 19 11.025 2.930 -0.151 1.00 0.00 O ATOM 318 CB ASN A 19 7.851 3.271 -1.060 1.00 0.00 C ATOM 319 CG ASN A 19 7.255 3.558 -2.446 1.00 0.00 C ATOM 320 OD1 ASN A 19 7.535 2.860 -3.401 1.00 0.00 O ATOM 321 ND2 ASN A 19 6.437 4.565 -2.596 1.00 0.00 N ATOM 0 H ASN A 19 7.267 0.934 -1.008 1.00 0.00 H new ATOM 0 HA ASN A 19 9.531 2.332 -2.092 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.070 2.914 -0.388 1.00 0.00 H new ATOM 0 HB3 ASN A 19 8.246 4.191 -0.629 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.035 4.764 -3.512 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.200 5.153 -1.797 1.00 0.00 H new ATOM 328 N GLY A 20 9.592 1.869 1.150 1.00 0.00 N ATOM 329 CA GLY A 20 10.490 1.961 2.338 1.00 0.00 C ATOM 330 C GLY A 20 11.653 0.979 2.177 1.00 0.00 C ATOM 331 O GLY A 20 12.801 1.338 2.361 1.00 0.00 O ATOM 0 H GLY A 20 8.706 1.393 1.318 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.870 2.977 2.442 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.932 1.735 3.247 1.00 0.00 H new ATOM 335 N VAL A 21 11.370 -0.257 1.831 1.00 0.00 N ATOM 336 CA VAL A 21 12.472 -1.258 1.655 1.00 0.00 C ATOM 337 C VAL A 21 13.363 -0.875 0.463 1.00 0.00 C ATOM 338 O VAL A 21 14.543 -1.168 0.444 1.00 0.00 O ATOM 339 CB VAL A 21 11.765 -2.599 1.409 1.00 0.00 C ATOM 340 CG1 VAL A 21 12.771 -3.639 0.904 1.00 0.00 C ATOM 341 CG2 VAL A 21 11.146 -3.095 2.720 1.00 0.00 C ATOM 0 H VAL A 21 10.429 -0.614 1.664 1.00 0.00 H new ATOM 0 HA VAL A 21 13.127 -1.305 2.525 1.00 0.00 H new ATOM 0 HB VAL A 21 10.986 -2.458 0.659 1.00 0.00 H new ATOM 0 HG11 VAL A 21 12.260 -4.586 0.733 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.215 -3.292 -0.029 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.554 -3.779 1.649 1.00 0.00 H new ATOM 0 HG21 VAL A 21 10.644 -4.047 2.548 1.00 0.00 H new ATOM 0 HG22 VAL A 21 11.930 -3.228 3.465 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.423 -2.363 3.081 1.00 0.00 H new ATOM 351 N PHE A 22 12.806 -0.219 -0.525 1.00 0.00 N ATOM 352 CA PHE A 22 13.611 0.192 -1.720 1.00 0.00 C ATOM 353 C PHE A 22 14.759 1.124 -1.308 1.00 0.00 C ATOM 354 O PHE A 22 15.816 1.118 -1.908 1.00 0.00 O ATOM 355 CB PHE A 22 12.625 0.928 -2.635 1.00 0.00 C ATOM 356 CG PHE A 22 13.237 1.116 -4.005 1.00 0.00 C ATOM 357 CD1 PHE A 22 14.063 2.217 -4.257 1.00 0.00 C ATOM 358 CD2 PHE A 22 12.975 0.189 -5.021 1.00 0.00 C ATOM 359 CE1 PHE A 22 14.628 2.392 -5.527 1.00 0.00 C ATOM 360 CE2 PHE A 22 13.539 0.365 -6.291 1.00 0.00 C ATOM 361 CZ PHE A 22 14.366 1.466 -6.544 1.00 0.00 C ATOM 0 H PHE A 22 11.823 0.051 -0.556 1.00 0.00 H new ATOM 0 HA PHE A 22 14.067 -0.665 -2.215 1.00 0.00 H new ATOM 0 HB2 PHE A 22 11.698 0.361 -2.716 1.00 0.00 H new ATOM 0 HB3 PHE A 22 12.370 1.897 -2.205 1.00 0.00 H new ATOM 0 HD1 PHE A 22 14.265 2.932 -3.473 1.00 0.00 H new ATOM 0 HD2 PHE A 22 12.338 -0.661 -4.826 1.00 0.00 H new ATOM 0 HE1 PHE A 22 15.266 3.241 -5.722 1.00 0.00 H new ATOM 0 HE2 PHE A 22 13.336 -0.349 -7.075 1.00 0.00 H new ATOM 0 HZ PHE A 22 14.802 1.601 -7.523 1.00 0.00 H new ATOM 371 N PHE A 23 14.560 1.920 -0.289 1.00 0.00 N ATOM 372 CA PHE A 23 15.640 2.850 0.164 1.00 0.00 C ATOM 373 C PHE A 23 16.195 2.395 1.518 1.00 0.00 C ATOM 374 O PHE A 23 17.276 1.842 1.596 1.00 0.00 O ATOM 375 CB PHE A 23 14.971 4.226 0.274 1.00 0.00 C ATOM 376 CG PHE A 23 14.640 4.745 -1.108 1.00 0.00 C ATOM 377 CD1 PHE A 23 15.663 5.190 -1.956 1.00 0.00 C ATOM 378 CD2 PHE A 23 13.310 4.779 -1.543 1.00 0.00 C ATOM 379 CE1 PHE A 23 15.355 5.668 -3.235 1.00 0.00 C ATOM 380 CE2 PHE A 23 13.002 5.256 -2.821 1.00 0.00 C ATOM 381 CZ PHE A 23 14.024 5.701 -3.668 1.00 0.00 C ATOM 0 H PHE A 23 13.695 1.967 0.250 1.00 0.00 H new ATOM 0 HA PHE A 23 16.483 2.873 -0.527 1.00 0.00 H new ATOM 0 HB2 PHE A 23 14.063 4.153 0.872 1.00 0.00 H new ATOM 0 HB3 PHE A 23 15.634 4.924 0.786 1.00 0.00 H new ATOM 0 HD1 PHE A 23 16.690 5.164 -1.622 1.00 0.00 H new ATOM 0 HD2 PHE A 23 12.520 4.436 -0.891 1.00 0.00 H new ATOM 0 HE1 PHE A 23 16.144 6.011 -3.888 1.00 0.00 H new ATOM 0 HE2 PHE A 23 11.975 5.281 -3.155 1.00 0.00 H new ATOM 0 HZ PHE A 23 13.786 6.070 -4.655 1.00 0.00 H new ATOM 391 N TYR A 24 15.456 2.619 2.581 1.00 0.00 N ATOM 392 CA TYR A 24 15.913 2.201 3.949 1.00 0.00 C ATOM 393 C TYR A 24 17.324 2.738 4.253 1.00 0.00 C ATOM 394 O TYR A 24 18.130 2.066 4.870 1.00 0.00 O ATOM 395 CB TYR A 24 15.905 0.668 3.917 1.00 0.00 C ATOM 396 CG TYR A 24 15.181 0.139 5.133 1.00 0.00 C ATOM 397 CD1 TYR A 24 15.862 0.003 6.350 1.00 0.00 C ATOM 398 CD2 TYR A 24 13.831 -0.217 5.044 1.00 0.00 C ATOM 399 CE1 TYR A 24 15.191 -0.488 7.476 1.00 0.00 C ATOM 400 CE2 TYR A 24 13.160 -0.707 6.169 1.00 0.00 C ATOM 401 CZ TYR A 24 13.840 -0.842 7.386 1.00 0.00 C ATOM 402 OH TYR A 24 13.179 -1.326 8.497 1.00 0.00 O ATOM 0 H TYR A 24 14.546 3.079 2.559 1.00 0.00 H new ATOM 0 HA TYR A 24 15.267 2.598 4.732 1.00 0.00 H new ATOM 0 HB2 TYR A 24 15.416 0.316 3.009 1.00 0.00 H new ATOM 0 HB3 TYR A 24 16.927 0.289 3.896 1.00 0.00 H new ATOM 0 HD1 TYR A 24 16.904 0.277 6.419 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.306 -0.113 4.106 1.00 0.00 H new ATOM 0 HE1 TYR A 24 15.716 -0.594 8.414 1.00 0.00 H new ATOM 0 HE2 TYR A 24 12.118 -0.981 6.099 1.00 0.00 H new ATOM 0 HH TYR A 24 12.248 -1.523 8.264 1.00 0.00 H new ATOM 412 N LYS A 25 17.615 3.950 3.829 1.00 0.00 N ATOM 413 CA LYS A 25 18.964 4.559 4.082 1.00 0.00 C ATOM 414 C LYS A 25 20.084 3.626 3.579 1.00 0.00 C ATOM 415 O LYS A 25 20.127 3.387 2.383 1.00 0.00 O ATOM 416 CB LYS A 25 19.037 4.764 5.604 1.00 0.00 C ATOM 417 CG LYS A 25 18.421 6.117 5.970 1.00 0.00 C ATOM 418 CD LYS A 25 18.806 6.486 7.407 1.00 0.00 C ATOM 419 CE LYS A 25 19.032 7.997 7.506 1.00 0.00 C ATOM 420 NZ LYS A 25 19.275 8.263 8.954 1.00 0.00 N ATOM 421 OXT LYS A 25 20.878 3.170 4.390 1.00 0.00 O ATOM 0 H LYS A 25 16.969 4.548 3.314 1.00 0.00 H new ATOM 0 HA LYS A 25 19.098 5.501 3.550 1.00 0.00 H new ATOM 0 HB2 LYS A 25 18.506 3.961 6.115 1.00 0.00 H new ATOM 0 HB3 LYS A 25 20.074 4.723 5.937 1.00 0.00 H new ATOM 0 HG2 LYS A 25 18.771 6.885 5.281 1.00 0.00 H new ATOM 0 HG3 LYS A 25 17.336 6.072 5.874 1.00 0.00 H new ATOM 0 HD2 LYS A 25 18.018 6.180 8.095 1.00 0.00 H new ATOM 0 HD3 LYS A 25 19.710 5.953 7.700 1.00 0.00 H new ATOM 0 HE2 LYS A 25 19.883 8.308 6.900 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.165 8.549 7.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.438 9.280 9.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.446 7.964 9.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 20.111 7.731 9.269 1.00 0.00 H new TER 435 LYS A 25