USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 170 hydrogens (22 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 NoAdj-H: A 8 MK8 HNA : A 8 MK8 N : A 7 GLU C :(H bumps) USER MOD NoAdj-H: A 8 MK8 HN : A 8 MK8 N : A 7 GLU C :(H bumps) USER MOD NoAdj-H: A 12 MK8 HNA : A 12 MK8 N : A 11 ARG C :(H bumps) USER MOD NoAdj-H: A 12 MK8 HN : A 12 MK8 N : A 11 ARG C :(H bumps) USER MOD Single : A 1 ASN : amide:sc= -0.0462 X(o=-0.046,f=-0.44) USER MOD Single : A 1 ASN N :NH3+ 150:sc= 0.0461 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.151 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 79:sc= 1.22 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS :FLIP no HE2:sc= -0.239 F(o=-1.1,f=-0.24) USER MOD Single : A 20 LYS NZ :NH3+ -116:sc= -0.337 (180deg=-0.482) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 2.392 -2.246 -4.045 1.00 33.34 N ATOM 2 CA ASN A 1 3.495 -1.521 -3.425 1.00 44.54 C ATOM 3 C ASN A 1 3.039 -0.150 -2.935 1.00 1.15 C ATOM 4 O ASN A 1 1.943 0.304 -3.263 1.00 22.41 O ATOM 5 CB ASN A 1 4.650 -1.363 -4.416 1.00 22.43 C ATOM 6 CG ASN A 1 5.823 -2.265 -4.086 1.00 61.13 C ATOM 7 OD1 ASN A 1 5.645 -3.377 -3.588 1.00 52.01 O ATOM 8 ND2 ASN A 1 7.032 -1.789 -4.362 1.00 32.34 N ATOM 0 H1 ASN A 1 2.763 -2.880 -4.781 1.00 33.34 H new ATOM 0 H2 ASN A 1 1.896 -2.807 -3.323 1.00 33.34 H new ATOM 0 H3 ASN A 1 1.729 -1.569 -4.473 1.00 33.34 H new ATOM 0 HA ASN A 1 3.838 -2.098 -2.566 1.00 44.54 H new ATOM 0 HB2 ASN A 1 4.295 -1.587 -5.422 1.00 22.43 H new ATOM 0 HB3 ASN A 1 4.983 -0.325 -4.419 1.00 22.43 H new ATOM 0 HD21 ASN A 1 7.859 -2.351 -4.161 1.00 32.34 H new ATOM 0 HD22 ASN A 1 7.133 -0.862 -4.775 1.00 32.34 H new ATOM 15 N SER A 2 3.888 0.504 -2.149 1.00 23.20 N ATOM 16 CA SER A 2 3.571 1.822 -1.611 1.00 22.22 C ATOM 17 C SER A 2 3.532 2.867 -2.722 1.00 14.23 C ATOM 18 O SER A 2 2.489 3.457 -2.999 1.00 21.12 O ATOM 19 CB SER A 2 4.598 2.224 -0.551 1.00 22.14 C ATOM 20 OG SER A 2 5.672 1.300 -0.505 1.00 62.13 O ATOM 0 H SER A 2 4.800 0.143 -1.871 1.00 23.20 H new ATOM 0 HA SER A 2 2.585 1.772 -1.149 1.00 22.22 H new ATOM 0 HB2 SER A 2 4.981 3.221 -0.771 1.00 22.14 H new ATOM 0 HB3 SER A 2 4.116 2.275 0.425 1.00 22.14 H new ATOM 0 HG SER A 2 6.316 1.580 0.179 1.00 62.13 H new ATOM 26 N GLY A 3 4.680 3.091 -3.355 1.00 42.12 N ATOM 27 CA GLY A 3 4.757 4.064 -4.428 1.00 33.22 C ATOM 28 C GLY A 3 5.992 4.938 -4.331 1.00 65.24 C ATOM 29 O GLY A 3 5.913 6.157 -4.484 1.00 10.54 O ATOM 0 H GLY A 3 5.557 2.616 -3.143 1.00 42.12 H new ATOM 0 HA2 GLY A 3 4.758 3.544 -5.386 1.00 33.22 H new ATOM 0 HA3 GLY A 3 3.868 4.694 -4.408 1.00 33.22 H new ATOM 33 N LEU A 4 7.137 4.315 -4.073 1.00 32.45 N ATOM 34 CA LEU A 4 8.395 5.043 -3.953 1.00 32.11 C ATOM 35 C LEU A 4 9.533 4.278 -4.619 1.00 74.23 C ATOM 36 O LEU A 4 10.370 4.863 -5.307 1.00 0.14 O ATOM 37 CB LEU A 4 8.725 5.291 -2.480 1.00 43.21 C ATOM 38 CG LEU A 4 7.971 6.438 -1.807 1.00 63.14 C ATOM 39 CD1 LEU A 4 8.072 6.329 -0.293 1.00 73.11 C ATOM 40 CD2 LEU A 4 8.506 7.781 -2.283 1.00 62.31 C ATOM 0 H LEU A 4 7.220 3.307 -3.943 1.00 32.45 H new ATOM 0 HA LEU A 4 8.281 6.001 -4.460 1.00 32.11 H new ATOM 0 HB2 LEU A 4 8.524 4.375 -1.924 1.00 43.21 H new ATOM 0 HB3 LEU A 4 9.794 5.487 -2.396 1.00 43.21 H new ATOM 0 HG LEU A 4 6.920 6.368 -2.086 1.00 63.14 H new ATOM 0 HD11 LEU A 4 7.529 7.154 0.168 1.00 73.11 H new ATOM 0 HD12 LEU A 4 7.640 5.383 0.033 1.00 73.11 H new ATOM 0 HD13 LEU A 4 9.119 6.372 0.006 1.00 73.11 H new ATOM 0 HD21 LEU A 4 7.957 8.585 -1.793 1.00 62.31 H new ATOM 0 HD22 LEU A 4 9.564 7.860 -2.034 1.00 62.31 H new ATOM 0 HD23 LEU A 4 8.380 7.861 -3.363 1.00 62.31 H new ATOM 52 N SER A 5 9.558 2.965 -4.411 1.00 50.53 N ATOM 53 CA SER A 5 10.595 2.119 -4.991 1.00 51.42 C ATOM 54 C SER A 5 10.162 1.585 -6.353 1.00 11.04 C ATOM 55 O SER A 5 10.885 0.820 -6.991 1.00 35.33 O ATOM 56 CB SER A 5 10.915 0.954 -4.052 1.00 4.40 C ATOM 57 OG SER A 5 11.601 1.403 -2.897 1.00 13.14 O ATOM 0 H SER A 5 8.872 2.464 -3.846 1.00 50.53 H new ATOM 0 HA SER A 5 11.491 2.725 -5.126 1.00 51.42 H new ATOM 0 HB2 SER A 5 9.991 0.455 -3.759 1.00 4.40 H new ATOM 0 HB3 SER A 5 11.523 0.217 -4.576 1.00 4.40 H new ATOM 0 HG SER A 5 11.792 0.640 -2.313 1.00 13.14 H new ATOM 63 N PHE A 6 8.977 1.995 -6.793 1.00 64.01 N ATOM 64 CA PHE A 6 8.446 1.558 -8.079 1.00 61.33 C ATOM 65 C PHE A 6 8.250 2.745 -9.018 1.00 3.20 C ATOM 66 O PHE A 6 7.904 2.574 -10.186 1.00 41.31 O ATOM 67 CB PHE A 6 7.118 0.824 -7.883 1.00 12.41 C ATOM 68 CG PHE A 6 7.192 -0.643 -8.200 1.00 10.04 C ATOM 69 CD1 PHE A 6 8.134 -1.451 -7.585 1.00 50.42 C ATOM 70 CD2 PHE A 6 6.320 -1.213 -9.113 1.00 13.04 C ATOM 71 CE1 PHE A 6 8.205 -2.801 -7.873 1.00 0.33 C ATOM 72 CE2 PHE A 6 6.385 -2.562 -9.405 1.00 33.34 C ATOM 73 CZ PHE A 6 7.330 -3.357 -8.786 1.00 74.13 C ATOM 0 H PHE A 6 8.366 2.629 -6.278 1.00 64.01 H new ATOM 0 HA PHE A 6 9.167 0.876 -8.529 1.00 61.33 H new ATOM 0 HB2 PHE A 6 6.792 0.949 -6.850 1.00 12.41 H new ATOM 0 HB3 PHE A 6 6.360 1.286 -8.515 1.00 12.41 H new ATOM 0 HD1 PHE A 6 8.821 -1.021 -6.872 1.00 50.42 H new ATOM 0 HD2 PHE A 6 5.581 -0.596 -9.602 1.00 13.04 H new ATOM 0 HE1 PHE A 6 8.943 -3.420 -7.385 1.00 0.33 H new ATOM 0 HE2 PHE A 6 5.697 -2.995 -10.117 1.00 33.34 H new ATOM 0 HZ PHE A 6 7.385 -4.411 -9.015 1.00 74.13 H new ATOM 83 N GLU A 7 8.474 3.948 -8.497 1.00 45.15 N ATOM 84 CA GLU A 7 8.320 5.163 -9.288 1.00 5.35 C ATOM 85 C GLU A 7 9.681 5.731 -9.682 1.00 32.24 C ATOM 86 O GLU A 7 9.793 6.348 -10.740 1.00 42.33 O ATOM 87 CB GLU A 7 7.525 6.210 -8.506 1.00 32.53 C ATOM 88 CG GLU A 7 6.721 7.149 -9.390 1.00 61.23 C ATOM 89 CD GLU A 7 7.481 8.412 -9.743 1.00 32.34 C ATOM 90 OE1 GLU A 7 7.573 9.309 -8.879 1.00 45.43 O ATOM 91 OE2 GLU A 7 7.983 8.504 -10.883 1.00 61.44 O1- ATOM 0 H GLU A 7 8.762 4.107 -7.532 1.00 45.15 H new ATOM 0 HA GLU A 7 7.775 4.908 -10.197 1.00 5.35 H new ATOM 0 HB2 GLU A 7 6.848 5.702 -7.820 1.00 32.53 H new ATOM 0 HB3 GLU A 7 8.213 6.797 -7.898 1.00 32.53 H new ATOM 0 HG2 GLU A 7 6.442 6.629 -10.307 1.00 61.23 H new ATOM 0 HG3 GLU A 7 5.795 7.417 -8.881 1.00 61.23 H new HETATM 98 C MK8 A 8 12.770 4.918 -9.912 1.00 11.44 C HETATM 99 N MK8 A 8 10.673 5.514 -8.831 1.00 62.22 N HETATM 100 O MK8 A 8 13.849 4.978 -10.502 1.00 24.53 O HETATM 101 CA MK8 A 8 12.100 6.056 -9.145 1.00 30.32 C HETATM 102 CB MK8 A 8 12.889 6.424 -7.859 1.00 20.34 C HETATM 103 CD MK8 A 8 14.072 8.629 -7.168 1.00 10.42 C HETATM 104 CE MK8 A 8 14.812 8.878 -8.488 1.00 24.32 C HETATM 105 CG MK8 A 8 12.750 7.914 -7.457 1.00 30.31 C HETATM 106 CB1 MK8 A 8 12.029 7.282 -10.074 1.00 43.03 C HETATM 0 HB1B MK8 A 8 13.037 7.572 -10.371 1.00 43.03 H new HETATM 0 HB1A MK8 A 8 11.446 7.033 -10.961 1.00 43.03 H new HETATM 0 HGA MK8 A 8 12.234 8.445 -8.257 1.00 30.31 H new HETATM 0 HG MK8 A 8 12.117 7.979 -6.572 1.00 30.31 H new HETATM 0 HEB MK8 A 8 15.012 7.925 -8.978 1.00 24.32 H new HETATM 0 HEA MK8 A 8 14.196 9.499 -9.139 1.00 24.32 H new HETATM 0 HE MK8 A 8 15.754 9.387 -8.286 1.00 24.32 H new HETATM 0 HDA MK8 A 8 14.687 8.025 -6.501 1.00 10.42 H new HETATM 0 HD MK8 A 8 13.884 9.574 -6.659 1.00 10.42 H new HETATM 0 HBA MK8 A 8 12.540 5.799 -7.037 1.00 20.34 H new HETATM 0 HB1 MK8 A 8 11.553 8.110 -9.548 1.00 43.03 H new HETATM 0 HB MK8 A 8 13.943 6.193 -8.010 1.00 20.34 H new ATOM 118 N LEU A 9 12.031 3.816 -9.867 1.00 41.22 N ATOM 119 CA LEU A 9 12.453 2.584 -10.525 1.00 33.02 C ATOM 120 C LEU A 9 11.990 2.556 -11.978 1.00 64.03 C ATOM 121 O LEU A 9 12.330 1.644 -12.731 1.00 4.54 O ATOM 122 CB LEU A 9 11.901 1.369 -9.779 1.00 73.34 C ATOM 123 CG LEU A 9 12.365 0.002 -10.285 1.00 72.30 C ATOM 124 CD1 LEU A 9 13.154 -0.726 -9.207 1.00 3.40 C ATOM 125 CD2 LEU A 9 11.175 -0.833 -10.734 1.00 22.44 C ATOM 0 H LEU A 9 11.136 3.750 -9.382 1.00 41.22 H new ATOM 0 HA LEU A 9 13.542 2.548 -10.509 1.00 33.02 H new ATOM 0 HB2 LEU A 9 12.176 1.457 -8.728 1.00 73.34 H new ATOM 0 HB3 LEU A 9 10.813 1.402 -9.828 1.00 73.34 H new ATOM 0 HG LEU A 9 13.019 0.156 -11.143 1.00 72.30 H new ATOM 0 HD11 LEU A 9 13.476 -1.696 -9.585 1.00 3.40 H new ATOM 0 HD12 LEU A 9 14.028 -0.135 -8.934 1.00 3.40 H new ATOM 0 HD13 LEU A 9 12.524 -0.869 -8.329 1.00 3.40 H new ATOM 0 HD21 LEU A 9 11.524 -1.802 -11.091 1.00 22.44 H new ATOM 0 HD22 LEU A 9 10.495 -0.979 -9.894 1.00 22.44 H new ATOM 0 HD23 LEU A 9 10.652 -0.317 -11.539 1.00 22.44 H new ATOM 137 N TYR A 10 11.215 3.563 -12.366 1.00 22.31 N ATOM 138 CA TYR A 10 10.706 3.654 -13.729 1.00 55.32 C ATOM 139 C TYR A 10 11.050 5.004 -14.350 1.00 11.10 C ATOM 140 O TYR A 10 10.990 5.173 -15.568 1.00 52.53 O ATOM 141 CB TYR A 10 9.190 3.445 -13.744 1.00 43.31 C ATOM 142 CG TYR A 10 8.735 2.386 -14.722 1.00 12.41 C ATOM 143 CD1 TYR A 10 9.042 2.481 -16.073 1.00 30.34 C ATOM 144 CD2 TYR A 10 7.998 1.289 -14.293 1.00 64.43 C ATOM 145 CE1 TYR A 10 8.628 1.516 -16.970 1.00 2.40 C ATOM 146 CE2 TYR A 10 7.580 0.317 -15.183 1.00 12.11 C ATOM 147 CZ TYR A 10 7.897 0.436 -16.520 1.00 55.12 C ATOM 148 OH TYR A 10 7.483 -0.529 -17.410 1.00 62.03 O ATOM 0 H TYR A 10 10.926 4.327 -11.756 1.00 22.31 H new ATOM 0 HA TYR A 10 11.181 2.871 -14.320 1.00 55.32 H new ATOM 0 HB2 TYR A 10 8.860 3.169 -12.743 1.00 43.31 H new ATOM 0 HB3 TYR A 10 8.704 4.389 -13.991 1.00 43.31 H new ATOM 0 HD1 TYR A 10 9.615 3.325 -16.429 1.00 30.34 H new ATOM 0 HD2 TYR A 10 7.747 1.194 -13.247 1.00 64.43 H new ATOM 0 HE1 TYR A 10 8.875 1.606 -18.017 1.00 2.40 H new ATOM 0 HE2 TYR A 10 7.009 -0.530 -14.833 1.00 12.11 H new ATOM 0 HH TYR A 10 6.981 -1.221 -16.932 1.00 62.03 H new ATOM 158 N ARG A 11 11.413 5.963 -13.504 1.00 51.14 N ATOM 159 CA ARG A 11 11.767 7.298 -13.968 1.00 2.03 C ATOM 160 C ARG A 11 13.275 7.519 -13.889 1.00 11.24 C ATOM 161 O ARG A 11 13.833 8.184 -14.760 1.00 52.32 O ATOM 162 CB ARG A 11 11.041 8.359 -13.139 1.00 12.05 C ATOM 163 CG ARG A 11 10.164 9.284 -13.967 1.00 70.22 C ATOM 164 CD ARG A 11 8.986 8.538 -14.574 1.00 35.12 C ATOM 165 NE ARG A 11 8.080 9.434 -15.288 1.00 62.10 N ATOM 166 CZ ARG A 11 8.373 9.999 -16.454 1.00 1.24 C ATOM 167 NH1 ARG A 11 9.542 9.762 -17.034 1.00 31.00 N1+ ATOM 168 NH2 ARG A 11 7.497 10.803 -17.042 1.00 52.13 N ATOM 0 H ARG A 11 11.469 5.839 -12.493 1.00 51.14 H new ATOM 0 HA ARG A 11 11.458 7.387 -15.010 1.00 2.03 H new ATOM 0 HB2 ARG A 11 10.425 7.863 -12.389 1.00 12.05 H new ATOM 0 HB3 ARG A 11 11.778 8.956 -12.602 1.00 12.05 H new ATOM 0 HG2 ARG A 11 9.797 10.097 -13.340 1.00 70.22 H new ATOM 0 HG3 ARG A 11 10.758 9.736 -14.761 1.00 70.22 H new ATOM 0 HD2 ARG A 11 9.355 7.774 -15.259 1.00 35.12 H new ATOM 0 HD3 ARG A 11 8.439 8.022 -13.785 1.00 35.12 H new ATOM 0 HE ARG A 11 7.173 9.637 -14.868 1.00 62.10 H new ATOM 0 HH11 ARG A 11 10.218 9.145 -16.585 1.00 31.00 H new ATOM 0 HH12 ARG A 11 9.765 10.197 -17.929 1.00 31.00 H new ATOM 0 HH21 ARG A 11 6.597 10.988 -16.599 1.00 52.13 H new ATOM 0 HH22 ARG A 11 7.723 11.236 -17.937 1.00 52.13 H new HETATM 182 C MK8 A 12 16.026 6.318 -13.835 1.00 43.31 C HETATM 183 N MK8 A 12 13.894 6.964 -12.857 1.00 23.11 N HETATM 184 O MK8 A 12 17.093 6.540 -14.408 1.00 1.10 O HETATM 185 CA MK8 A 12 15.434 7.135 -12.690 1.00 23.24 C HETATM 186 CB MK8 A 12 15.937 6.636 -11.308 1.00 15.20 C HETATM 187 CD MK8 A 12 17.216 7.946 -9.467 1.00 65.22 C HETATM 188 CE MK8 A 12 16.378 9.230 -9.530 1.00 62.22 C HETATM 189 CG MK8 A 12 17.260 7.305 -10.857 1.00 43.43 C HETATM 190 CB1 MK8 A 12 15.847 8.605 -12.887 1.00 24.01 C HETATM 0 HB1B MK8 A 12 16.934 8.682 -12.879 1.00 24.01 H new HETATM 0 HB1A MK8 A 12 15.465 8.966 -13.842 1.00 24.01 H new HETATM 0 HGA MK8 A 12 18.052 6.556 -10.871 1.00 43.43 H new HETATM 0 HG MK8 A 12 17.531 8.069 -11.585 1.00 43.43 H new HETATM 0 HEB MK8 A 12 16.829 9.924 -10.239 1.00 62.22 H new HETATM 0 HEA MK8 A 12 15.366 8.988 -9.853 1.00 62.22 H new HETATM 0 HE MK8 A 12 16.343 9.691 -8.543 1.00 62.22 H new HETATM 0 HDA MK8 A 12 18.226 8.173 -9.126 1.00 65.22 H new HETATM 0 HD MK8 A 12 16.785 7.251 -8.746 1.00 65.22 H new HETATM 0 HBA MK8 A 12 15.168 6.827 -10.559 1.00 15.20 H new HETATM 0 HB1 MK8 A 12 15.435 9.210 -12.079 1.00 24.01 H new HETATM 0 HB MK8 A 12 16.080 5.556 -11.350 1.00 15.20 H new ATOM 202 N ALA A 13 15.231 5.302 -14.154 1.00 63.10 N ATOM 203 CA ALA A 13 15.573 4.371 -15.222 1.00 71.44 C ATOM 204 C ALA A 13 15.406 5.020 -16.592 1.00 45.52 C ATOM 205 O ALA A 13 16.371 5.169 -17.341 1.00 13.03 O ATOM 206 CB ALA A 13 14.717 3.117 -15.122 1.00 52.42 C ATOM 0 H ALA A 13 14.346 5.103 -13.688 1.00 63.10 H new ATOM 0 HA ALA A 13 16.621 4.093 -15.107 1.00 71.44 H new ATOM 0 HB1 ALA A 13 14.983 2.430 -15.926 1.00 52.42 H new ATOM 0 HB2 ALA A 13 14.890 2.634 -14.160 1.00 52.42 H new ATOM 0 HB3 ALA A 13 13.665 3.387 -15.209 1.00 52.42 H new ATOM 212 N TYR A 14 14.175 5.404 -16.913 1.00 40.12 N ATOM 213 CA TYR A 14 13.881 6.035 -18.194 1.00 1.43 C ATOM 214 C TYR A 14 14.804 7.225 -18.439 1.00 5.12 C ATOM 215 O TYR A 14 15.039 7.619 -19.582 1.00 14.41 O ATOM 216 CB TYR A 14 12.421 6.489 -18.240 1.00 3.20 C ATOM 217 CG TYR A 14 11.793 6.369 -19.610 1.00 72.12 C ATOM 218 CD1 TYR A 14 11.618 5.128 -20.210 1.00 62.14 C ATOM 219 CD2 TYR A 14 11.372 7.497 -20.304 1.00 14.44 C ATOM 220 CE1 TYR A 14 11.045 5.015 -21.462 1.00 61.00 C ATOM 221 CE2 TYR A 14 10.797 7.393 -21.555 1.00 1.53 C ATOM 222 CZ TYR A 14 10.636 6.149 -22.130 1.00 12.13 C ATOM 223 OH TYR A 14 10.063 6.040 -23.377 1.00 1.44 O ATOM 0 H TYR A 14 13.365 5.289 -16.304 1.00 40.12 H new ATOM 0 HA TYR A 14 14.050 5.299 -18.980 1.00 1.43 H new ATOM 0 HB2 TYR A 14 11.842 5.897 -17.531 1.00 3.20 H new ATOM 0 HB3 TYR A 14 12.361 7.527 -17.912 1.00 3.20 H new ATOM 0 HD1 TYR A 14 11.935 4.237 -19.689 1.00 62.14 H new ATOM 0 HD2 TYR A 14 11.497 8.472 -19.857 1.00 14.44 H new ATOM 0 HE1 TYR A 14 10.918 4.043 -21.915 1.00 61.00 H new ATOM 0 HE2 TYR A 14 10.475 8.280 -22.080 1.00 1.53 H new ATOM 0 HH TYR A 14 9.830 6.932 -23.709 1.00 1.44 H new ATOM 233 N THR A 15 15.324 7.795 -17.357 1.00 35.31 N ATOM 234 CA THR A 15 16.221 8.941 -17.453 1.00 30.31 C ATOM 235 C THR A 15 17.648 8.499 -17.755 1.00 44.44 C ATOM 236 O THR A 15 18.393 9.200 -18.438 1.00 61.02 O ATOM 237 CB THR A 15 16.216 9.768 -16.153 1.00 14.15 C ATOM 238 OG1 THR A 15 14.917 10.330 -15.935 1.00 25.30 O ATOM 239 CG2 THR A 15 17.252 10.879 -16.215 1.00 35.54 C ATOM 0 H THR A 15 15.140 7.482 -16.404 1.00 35.31 H new ATOM 0 HA THR A 15 15.855 9.561 -18.271 1.00 30.31 H new ATOM 0 HB THR A 15 16.467 9.105 -15.325 1.00 14.15 H new ATOM 0 HG1 THR A 15 14.321 9.644 -15.569 1.00 25.30 H new ATOM 0 HG21 THR A 15 17.230 11.449 -15.286 1.00 35.54 H new ATOM 0 HG22 THR A 15 18.243 10.445 -16.351 1.00 35.54 H new ATOM 0 HG23 THR A 15 17.027 11.540 -17.052 1.00 35.54 H new ATOM 247 N MET A 16 18.021 7.330 -17.243 1.00 43.32 N ATOM 248 CA MET A 16 19.360 6.794 -17.461 1.00 2.21 C ATOM 249 C MET A 16 19.472 6.157 -18.842 1.00 60.51 C ATOM 250 O MET A 16 20.573 5.906 -19.334 1.00 22.22 O ATOM 251 CB MET A 16 19.702 5.764 -16.382 1.00 42.52 C ATOM 252 CG MET A 16 19.205 4.363 -16.701 1.00 40.33 C ATOM 253 SD MET A 16 20.529 3.261 -17.233 1.00 55.53 S ATOM 254 CE MET A 16 19.620 1.740 -17.492 1.00 52.21 C ATOM 0 H MET A 16 17.416 6.737 -16.675 1.00 43.32 H new ATOM 0 HA MET A 16 20.069 7.620 -17.403 1.00 2.21 H new ATOM 0 HB2 MET A 16 20.783 5.735 -16.248 1.00 42.52 H new ATOM 0 HB3 MET A 16 19.272 6.086 -15.434 1.00 42.52 H new ATOM 0 HG2 MET A 16 18.721 3.944 -15.819 1.00 40.33 H new ATOM 0 HG3 MET A 16 18.448 4.419 -17.483 1.00 40.33 H new ATOM 0 HE1 MET A 16 20.304 0.959 -17.825 1.00 52.21 H new ATOM 0 HE2 MET A 16 19.148 1.435 -16.558 1.00 52.21 H new ATOM 0 HE3 MET A 16 18.854 1.899 -18.251 1.00 52.21 H new ATOM 264 N VAL A 17 18.326 5.897 -19.464 1.00 42.42 N ATOM 265 CA VAL A 17 18.297 5.290 -20.790 1.00 40.45 C ATOM 266 C VAL A 17 18.539 6.331 -21.877 1.00 3.13 C ATOM 267 O VAL A 17 19.271 6.084 -22.836 1.00 4.12 O ATOM 268 CB VAL A 17 16.951 4.590 -21.056 1.00 33.43 C ATOM 269 CG1 VAL A 17 17.047 3.697 -22.284 1.00 2.35 C ATOM 270 CG2 VAL A 17 16.517 3.789 -19.837 1.00 51.33 C ATOM 0 H VAL A 17 17.406 6.097 -19.071 1.00 42.42 H new ATOM 0 HA VAL A 17 19.096 4.549 -20.817 1.00 40.45 H new ATOM 0 HB VAL A 17 16.197 5.353 -21.249 1.00 33.43 H new ATOM 0 HG11 VAL A 17 16.087 3.211 -22.456 1.00 2.35 H new ATOM 0 HG12 VAL A 17 17.309 4.300 -23.153 1.00 2.35 H new ATOM 0 HG13 VAL A 17 17.814 2.939 -22.124 1.00 2.35 H new ATOM 0 HG21 VAL A 17 15.564 3.301 -20.043 1.00 51.33 H new ATOM 0 HG22 VAL A 17 17.270 3.034 -19.611 1.00 51.33 H new ATOM 0 HG23 VAL A 17 16.406 4.457 -18.983 1.00 51.33 H new ATOM 280 N LEU A 18 17.921 7.496 -21.720 1.00 71.13 N ATOM 281 CA LEU A 18 18.070 8.577 -22.689 1.00 34.34 C ATOM 282 C LEU A 18 19.520 9.045 -22.764 1.00 3.44 C ATOM 283 O LEU A 18 20.018 9.387 -23.837 1.00 21.13 O ATOM 284 CB LEU A 18 17.162 9.751 -22.316 1.00 53.32 C ATOM 285 CG LEU A 18 15.731 9.391 -21.915 1.00 33.21 C ATOM 286 CD1 LEU A 18 15.274 10.246 -20.743 1.00 43.10 C ATOM 287 CD2 LEU A 18 14.788 9.556 -23.097 1.00 22.12 C ATOM 0 H LEU A 18 17.312 7.717 -20.932 1.00 71.13 H new ATOM 0 HA LEU A 18 17.779 8.197 -23.668 1.00 34.34 H new ATOM 0 HB2 LEU A 18 17.624 10.294 -21.491 1.00 53.32 H new ATOM 0 HB3 LEU A 18 17.119 10.435 -23.164 1.00 53.32 H new ATOM 0 HG LEU A 18 15.713 8.346 -21.605 1.00 33.21 H new ATOM 0 HD11 LEU A 18 14.254 9.976 -20.472 1.00 43.10 H new ATOM 0 HD12 LEU A 18 15.933 10.078 -19.891 1.00 43.10 H new ATOM 0 HD13 LEU A 18 15.308 11.298 -21.025 1.00 43.10 H new ATOM 0 HD21 LEU A 18 13.774 9.295 -22.793 1.00 22.12 H new ATOM 0 HD22 LEU A 18 14.810 10.591 -23.438 1.00 22.12 H new ATOM 0 HD23 LEU A 18 15.103 8.900 -23.908 1.00 22.12 H new ATOM 299 N HIS A 19 20.193 9.057 -21.617 1.00 65.10 N ATOM 300 CA HIS A 19 21.587 9.480 -21.554 1.00 14.04 C ATOM 301 C HIS A 19 22.521 8.330 -21.917 1.00 42.11 C ATOM 302 O HIS A 19 23.469 8.504 -22.684 1.00 73.04 O ATOM 303 CB HIS A 19 21.920 10.001 -20.155 1.00 72.13 C ATOM 304 CG HIS A 19 23.365 10.352 -19.975 1.00 73.04 C ATOM 305 ND1 HIS A 19 24.341 10.579 -20.886 1.00 61.42 N flip ATOM 306 CD2 HIS A 19 23.955 10.504 -18.738 1.00 34.51 C flip ATOM 307 CE1 HIS A 19 25.490 10.863 -20.189 1.00 73.05 C flip ATOM 308 NE2 HIS A 19 25.230 10.811 -18.895 1.00 43.34 N flip ATOM 0 H HIS A 19 19.795 8.779 -20.720 1.00 65.10 H new ATOM 0 HA HIS A 19 21.731 10.283 -22.277 1.00 14.04 H new ATOM 0 HB2 HIS A 19 21.312 10.882 -19.950 1.00 72.13 H new ATOM 0 HB3 HIS A 19 21.644 9.245 -19.420 1.00 72.13 H new ATOM 0 HD1 HIS A 19 24.241 10.545 -21.901 1.00 61.42 H new ATOM 0 HD2 HIS A 19 23.453 10.390 -17.789 1.00 34.51 H new ATOM 0 HE1 HIS A 19 26.450 11.092 -20.628 1.00 73.05 H new ATOM 316 N LYS A 20 22.248 7.154 -21.362 1.00 41.52 N ATOM 317 CA LYS A 20 23.063 5.975 -21.627 1.00 33.23 C ATOM 318 C LYS A 20 24.545 6.282 -21.434 1.00 32.52 C ATOM 319 O LYS A 20 24.927 6.969 -20.487 1.00 22.35 O ATOM 320 CB LYS A 20 22.818 5.470 -23.051 1.00 45.13 C ATOM 321 CG LYS A 20 23.070 3.982 -23.221 1.00 11.12 C ATOM 322 CD LYS A 20 21.787 3.179 -23.082 1.00 31.21 C ATOM 323 CE LYS A 20 21.175 3.340 -21.699 1.00 51.30 C ATOM 324 NZ LYS A 20 22.045 2.761 -20.637 1.00 52.12 N1+ ATOM 0 H LYS A 20 21.468 6.992 -20.725 1.00 41.52 H new ATOM 0 HA LYS A 20 22.775 5.199 -20.917 1.00 33.23 H new ATOM 0 HB2 LYS A 20 21.788 5.690 -23.333 1.00 45.13 H new ATOM 0 HB3 LYS A 20 23.461 6.020 -23.738 1.00 45.13 H new ATOM 0 HG2 LYS A 20 23.512 3.797 -24.200 1.00 11.12 H new ATOM 0 HG3 LYS A 20 23.792 3.647 -22.477 1.00 11.12 H new ATOM 0 HD2 LYS A 20 21.071 3.502 -23.838 1.00 31.21 H new ATOM 0 HD3 LYS A 20 21.994 2.125 -23.269 1.00 31.21 H new ATOM 0 HE2 LYS A 20 21.009 4.398 -21.496 1.00 51.30 H new ATOM 0 HE3 LYS A 20 20.200 2.854 -21.675 1.00 51.30 H new ATOM 0 HZ1 LYS A 20 21.554 1.966 -20.181 1.00 52.12 H new ATOM 0 HZ2 LYS A 20 22.932 2.423 -21.061 1.00 52.12 H new ATOM 0 HZ3 LYS A 20 22.257 3.490 -19.926 1.00 52.12 H new TER 338 LYS A 20