USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=6 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 Set 1.1: A 6 HIS : no HE2:sc= 0.593 K(o=1.3,f=-1.6) USER MOD Set 1.2: A 10 LYS NZ :NH3+ -159:sc= 0.679 (180deg=0) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=-0.0041) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 1.17 K(o=1.2,f=0) 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 -22.821 2.944 -1.101 1.00 0.00 N ATOM 2 CA HIS A 1 -22.239 1.649 -1.568 1.00 0.00 C ATOM 3 C HIS A 1 -20.756 1.834 -1.920 1.00 0.00 C ATOM 4 O HIS A 1 -20.397 2.025 -3.068 1.00 0.00 O ATOM 5 CB HIS A 1 -23.055 1.270 -2.810 1.00 0.00 C ATOM 6 CG HIS A 1 -22.728 -0.141 -3.220 1.00 0.00 C ATOM 7 ND1 HIS A 1 -22.008 -0.429 -4.370 1.00 0.00 N ATOM 8 CD2 HIS A 1 -23.014 -1.354 -2.644 1.00 0.00 C ATOM 9 CE1 HIS A 1 -21.887 -1.766 -4.449 1.00 0.00 C ATOM 10 NE2 HIS A 1 -22.483 -2.379 -3.421 1.00 0.00 N ATOM 0 H1 HIS A 1 -23.825 2.808 -0.865 1.00 0.00 H new ATOM 0 H2 HIS A 1 -22.308 3.271 -0.257 1.00 0.00 H new ATOM 0 H3 HIS A 1 -22.735 3.655 -1.855 1.00 0.00 H new ATOM 0 HA HIS A 1 -22.286 0.872 -0.805 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -24.120 1.360 -2.598 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -22.833 1.957 -3.627 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -23.567 -1.492 -1.727 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -21.371 -2.282 -5.246 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -22.537 -3.382 -3.244 1.00 0.00 H new ATOM 17 N ALA A 2 -19.893 1.779 -0.934 1.00 0.00 N ATOM 18 CA ALA A 2 -18.431 1.950 -1.196 1.00 0.00 C ATOM 19 C ALA A 2 -17.621 1.312 -0.064 1.00 0.00 C ATOM 20 O ALA A 2 -17.443 1.896 0.990 1.00 0.00 O ATOM 21 CB ALA A 2 -18.202 3.462 -1.237 1.00 0.00 C ATOM 0 H ALA A 2 -20.140 1.623 0.043 1.00 0.00 H new ATOM 0 HA ALA A 2 -18.118 1.472 -2.124 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -17.148 3.665 -1.426 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -18.804 3.900 -2.033 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -18.490 3.900 -0.281 1.00 0.00 H new ATOM 27 N TRP A 3 -17.137 0.114 -0.272 1.00 0.00 N ATOM 28 CA TRP A 3 -16.341 -0.574 0.792 1.00 0.00 C ATOM 29 C TRP A 3 -14.899 -0.796 0.314 1.00 0.00 C ATOM 30 O TRP A 3 -14.420 -1.913 0.245 1.00 0.00 O ATOM 31 CB TRP A 3 -17.051 -1.916 1.026 1.00 0.00 C ATOM 32 CG TRP A 3 -18.503 -1.688 1.332 1.00 0.00 C ATOM 33 CD1 TRP A 3 -19.532 -2.314 0.714 1.00 0.00 C ATOM 34 CD2 TRP A 3 -19.101 -0.787 2.311 1.00 0.00 C ATOM 35 NE1 TRP A 3 -20.721 -1.856 1.251 1.00 0.00 N ATOM 36 CE2 TRP A 3 -20.509 -0.913 2.238 1.00 0.00 C ATOM 37 CE3 TRP A 3 -18.565 0.118 3.245 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -21.353 -0.170 3.061 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -19.413 0.869 4.075 1.00 0.00 C ATOM 40 CH2 TRP A 3 -20.804 0.725 3.984 1.00 0.00 C ATOM 0 H TRP A 3 -17.258 -0.419 -1.133 1.00 0.00 H new ATOM 0 HA TRP A 3 -16.283 0.014 1.708 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -16.953 -2.547 0.142 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -16.577 -2.447 1.851 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -19.439 -3.051 -0.070 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -21.643 -2.176 0.954 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -17.494 0.236 3.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -22.424 -0.285 2.986 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -18.991 1.562 4.788 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -21.451 1.305 4.626 1.00 0.00 H new ATOM 51 N TYR A 4 -14.201 0.265 -0.011 1.00 0.00 N ATOM 52 CA TYR A 4 -12.786 0.122 -0.483 1.00 0.00 C ATOM 53 C TYR A 4 -11.793 0.672 0.557 1.00 0.00 C ATOM 54 O TYR A 4 -10.613 0.791 0.285 1.00 0.00 O ATOM 55 CB TYR A 4 -12.708 0.921 -1.796 1.00 0.00 C ATOM 56 CG TYR A 4 -12.858 2.406 -1.529 1.00 0.00 C ATOM 57 CD1 TYR A 4 -11.743 3.168 -1.153 1.00 0.00 C ATOM 58 CD2 TYR A 4 -14.109 3.019 -1.663 1.00 0.00 C ATOM 59 CE1 TYR A 4 -11.882 4.539 -0.909 1.00 0.00 C ATOM 60 CE2 TYR A 4 -14.247 4.390 -1.420 1.00 0.00 C ATOM 61 CZ TYR A 4 -13.133 5.150 -1.043 1.00 0.00 C ATOM 62 OH TYR A 4 -13.269 6.503 -0.803 1.00 0.00 O ATOM 0 H TYR A 4 -14.548 1.223 0.030 1.00 0.00 H new ATOM 0 HA TYR A 4 -12.518 -0.924 -0.631 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -11.754 0.729 -2.288 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -13.491 0.588 -2.477 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -10.776 2.697 -1.052 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -14.968 2.433 -1.954 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -11.023 5.125 -0.617 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -15.213 4.862 -1.523 1.00 0.00 H new ATOM 0 HH TYR A 4 -14.202 6.768 -0.942 1.00 0.00 H new ATOM 72 N SER A 5 -12.256 0.999 1.745 1.00 0.00 N ATOM 73 CA SER A 5 -11.332 1.534 2.799 1.00 0.00 C ATOM 74 C SER A 5 -10.179 0.555 3.053 1.00 0.00 C ATOM 75 O SER A 5 -9.061 0.955 3.317 1.00 0.00 O ATOM 76 CB SER A 5 -12.195 1.685 4.054 1.00 0.00 C ATOM 77 OG SER A 5 -11.406 2.227 5.104 1.00 0.00 O ATOM 0 H SER A 5 -13.233 0.918 2.028 1.00 0.00 H new ATOM 0 HA SER A 5 -10.880 2.480 2.500 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.045 2.336 3.849 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.599 0.717 4.350 1.00 0.00 H new ATOM 0 HG SER A 5 -11.956 2.326 5.909 1.00 0.00 H new ATOM 83 N HIS A 6 -10.445 -0.720 2.963 1.00 0.00 N ATOM 84 CA HIS A 6 -9.369 -1.732 3.182 1.00 0.00 C ATOM 85 C HIS A 6 -8.624 -1.996 1.869 1.00 0.00 C ATOM 86 O HIS A 6 -7.435 -2.250 1.864 1.00 0.00 O ATOM 87 CB HIS A 6 -10.092 -2.993 3.664 1.00 0.00 C ATOM 88 CG HIS A 6 -9.085 -3.989 4.172 1.00 0.00 C ATOM 89 ND1 HIS A 6 -8.304 -3.746 5.291 1.00 0.00 N ATOM 90 CD2 HIS A 6 -8.718 -5.232 3.721 1.00 0.00 C ATOM 91 CE1 HIS A 6 -7.514 -4.819 5.474 1.00 0.00 C ATOM 92 NE2 HIS A 6 -7.726 -5.755 4.545 1.00 0.00 N ATOM 0 H HIS A 6 -11.364 -1.107 2.747 1.00 0.00 H new ATOM 0 HA HIS A 6 -8.626 -1.398 3.906 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -10.799 -2.740 4.454 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -10.669 -3.428 2.848 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -8.325 -2.907 5.870 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -9.136 -5.729 2.858 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -6.795 -4.912 6.275 1.00 0.00 H new ATOM 100 N TYR A 7 -9.316 -1.926 0.759 1.00 0.00 N ATOM 101 CA TYR A 7 -8.651 -2.161 -0.560 1.00 0.00 C ATOM 102 C TYR A 7 -7.608 -1.074 -0.820 1.00 0.00 C ATOM 103 O TYR A 7 -6.503 -1.357 -1.241 1.00 0.00 O ATOM 104 CB TYR A 7 -9.773 -2.099 -1.603 1.00 0.00 C ATOM 105 CG TYR A 7 -10.345 -3.481 -1.810 1.00 0.00 C ATOM 106 CD1 TYR A 7 -9.650 -4.417 -2.586 1.00 0.00 C ATOM 107 CD2 TYR A 7 -11.568 -3.829 -1.224 1.00 0.00 C ATOM 108 CE1 TYR A 7 -10.178 -5.698 -2.777 1.00 0.00 C ATOM 109 CE2 TYR A 7 -12.096 -5.111 -1.414 1.00 0.00 C ATOM 110 CZ TYR A 7 -11.401 -6.046 -2.191 1.00 0.00 C ATOM 111 OH TYR A 7 -11.920 -7.310 -2.378 1.00 0.00 O ATOM 0 H TYR A 7 -10.313 -1.716 0.709 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.130 -3.118 -0.593 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -10.555 -1.416 -1.271 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -9.387 -1.709 -2.545 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.706 -4.150 -3.037 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -12.104 -3.108 -0.625 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.642 -6.419 -3.377 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -13.039 -5.379 -0.961 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.774 -7.387 -1.903 1.00 0.00 H new ATOM 121 N VAL A 8 -7.944 0.163 -0.550 1.00 0.00 N ATOM 122 CA VAL A 8 -6.960 1.270 -0.760 1.00 0.00 C ATOM 123 C VAL A 8 -5.776 1.096 0.202 1.00 0.00 C ATOM 124 O VAL A 8 -4.661 1.476 -0.098 1.00 0.00 O ATOM 125 CB VAL A 8 -7.731 2.572 -0.481 1.00 0.00 C ATOM 126 CG1 VAL A 8 -8.055 2.693 1.012 1.00 0.00 C ATOM 127 CG2 VAL A 8 -6.878 3.770 -0.912 1.00 0.00 C ATOM 0 H VAL A 8 -8.855 0.454 -0.194 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.547 1.278 -1.769 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.664 2.556 -1.045 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -8.600 3.619 1.192 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -8.667 1.846 1.321 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.128 2.700 1.586 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.422 4.694 -0.715 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -5.944 3.772 -0.350 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.660 3.697 -1.978 1.00 0.00 H new ATOM 137 N LEU A 9 -6.012 0.497 1.347 1.00 0.00 N ATOM 138 CA LEU A 9 -4.907 0.265 2.323 1.00 0.00 C ATOM 139 C LEU A 9 -3.991 -0.850 1.800 1.00 0.00 C ATOM 140 O LEU A 9 -2.787 -0.797 1.959 1.00 0.00 O ATOM 141 CB LEU A 9 -5.600 -0.167 3.625 1.00 0.00 C ATOM 142 CG LEU A 9 -4.882 0.439 4.840 1.00 0.00 C ATOM 143 CD1 LEU A 9 -3.421 -0.019 4.866 1.00 0.00 C ATOM 144 CD2 LEU A 9 -4.936 1.969 4.764 1.00 0.00 C ATOM 0 H LEU A 9 -6.927 0.159 1.645 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.290 1.150 2.476 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.642 0.153 3.613 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.601 -1.254 3.700 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.380 0.103 5.749 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.919 0.415 5.731 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.382 -1.106 4.932 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.921 0.308 3.954 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.425 2.394 5.628 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.445 2.305 3.851 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.976 2.297 4.759 1.00 0.00 H new ATOM 156 N LYS A 10 -4.557 -1.852 1.165 1.00 0.00 N ATOM 157 CA LYS A 10 -3.723 -2.967 0.617 1.00 0.00 C ATOM 158 C LYS A 10 -2.860 -2.455 -0.542 1.00 0.00 C ATOM 159 O LYS A 10 -1.691 -2.776 -0.642 1.00 0.00 O ATOM 160 CB LYS A 10 -4.728 -4.013 0.118 1.00 0.00 C ATOM 161 CG LYS A 10 -4.069 -5.395 0.113 1.00 0.00 C ATOM 162 CD LYS A 10 -4.462 -6.154 1.383 1.00 0.00 C ATOM 163 CE LYS A 10 -5.755 -6.937 1.134 1.00 0.00 C ATOM 164 NZ LYS A 10 -6.168 -7.446 2.474 1.00 0.00 N ATOM 0 H LYS A 10 -5.560 -1.944 1.004 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.045 -3.382 1.363 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.609 -4.021 0.760 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.067 -3.757 -0.886 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.381 -5.955 -0.769 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.985 -5.292 0.059 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.662 -6.835 1.674 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.601 -5.455 2.208 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.525 -6.298 0.701 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.590 -7.757 0.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.808 -8.257 2.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.326 -7.745 3.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.658 -6.692 2.996 1.00 0.00 H new ATOM 178 N PHE A 11 -3.427 -1.653 -1.412 1.00 0.00 N ATOM 179 CA PHE A 11 -2.640 -1.109 -2.562 1.00 0.00 C ATOM 180 C PHE A 11 -1.592 -0.114 -2.050 1.00 0.00 C ATOM 181 O PHE A 11 -0.449 -0.140 -2.464 1.00 0.00 O ATOM 182 CB PHE A 11 -3.665 -0.406 -3.456 1.00 0.00 C ATOM 183 CG PHE A 11 -3.020 -0.030 -4.769 1.00 0.00 C ATOM 184 CD1 PHE A 11 -2.871 -0.991 -5.778 1.00 0.00 C ATOM 185 CD2 PHE A 11 -2.571 1.279 -4.980 1.00 0.00 C ATOM 186 CE1 PHE A 11 -2.274 -0.642 -6.995 1.00 0.00 C ATOM 187 CE2 PHE A 11 -1.974 1.629 -6.197 1.00 0.00 C ATOM 188 CZ PHE A 11 -1.825 0.668 -7.204 1.00 0.00 C ATOM 0 H PHE A 11 -4.401 -1.352 -1.374 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.104 -1.888 -3.105 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.518 -1.061 -3.633 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.046 0.486 -2.958 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.217 -2.001 -5.617 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.685 2.020 -4.203 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.160 -1.383 -7.773 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -1.629 2.639 -6.359 1.00 0.00 H new ATOM 0 HZ PHE A 11 -1.364 0.937 -8.143 1.00 0.00 H new ATOM 198 N PHE A 12 -1.974 0.757 -1.144 1.00 0.00 N ATOM 199 CA PHE A 12 -1.001 1.749 -0.590 1.00 0.00 C ATOM 200 C PHE A 12 0.120 1.019 0.162 1.00 0.00 C ATOM 201 O PHE A 12 1.278 1.367 0.050 1.00 0.00 O ATOM 202 CB PHE A 12 -1.816 2.623 0.368 1.00 0.00 C ATOM 203 CG PHE A 12 -0.941 3.720 0.928 1.00 0.00 C ATOM 204 CD1 PHE A 12 -0.541 4.785 0.111 1.00 0.00 C ATOM 205 CD2 PHE A 12 -0.529 3.670 2.265 1.00 0.00 C ATOM 206 CE1 PHE A 12 0.272 5.798 0.631 1.00 0.00 C ATOM 207 CE2 PHE A 12 0.283 4.685 2.784 1.00 0.00 C ATOM 208 CZ PHE A 12 0.683 5.749 1.968 1.00 0.00 C ATOM 0 H PHE A 12 -2.919 0.822 -0.765 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.527 2.344 -1.371 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.668 3.056 -0.156 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.216 2.015 1.179 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.860 4.824 -0.920 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.837 2.849 2.895 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.583 6.618 0.000 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.601 4.647 3.815 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.309 6.532 2.370 1.00 0.00 H new ATOM 218 N LEU A 13 -0.221 -0.001 0.914 1.00 0.00 N ATOM 219 CA LEU A 13 0.821 -0.771 1.663 1.00 0.00 C ATOM 220 C LEU A 13 1.776 -1.460 0.677 1.00 0.00 C ATOM 221 O LEU A 13 2.945 -1.636 0.959 1.00 0.00 O ATOM 222 CB LEU A 13 0.044 -1.810 2.480 1.00 0.00 C ATOM 223 CG LEU A 13 0.978 -2.472 3.499 1.00 0.00 C ATOM 224 CD1 LEU A 13 0.243 -2.639 4.831 1.00 0.00 C ATOM 225 CD2 LEU A 13 1.408 -3.846 2.981 1.00 0.00 C ATOM 0 H LEU A 13 -1.177 -0.333 1.041 1.00 0.00 H new ATOM 0 HA LEU A 13 1.430 -0.130 2.301 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.790 -1.332 2.994 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.380 -2.565 1.817 1.00 0.00 H new ATOM 0 HG LEU A 13 1.858 -1.846 3.644 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.907 -3.110 5.556 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.065 -1.661 5.202 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.637 -3.265 4.685 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.072 -4.317 3.706 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.528 -4.472 2.836 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.931 -3.730 2.032 1.00 0.00 H new ATOM 237 N LEU A 14 1.285 -1.844 -0.478 1.00 0.00 N ATOM 238 CA LEU A 14 2.163 -2.514 -1.488 1.00 0.00 C ATOM 239 C LEU A 14 3.088 -1.495 -2.171 1.00 0.00 C ATOM 240 O LEU A 14 4.098 -1.855 -2.742 1.00 0.00 O ATOM 241 CB LEU A 14 1.201 -3.135 -2.507 1.00 0.00 C ATOM 242 CG LEU A 14 1.916 -4.246 -3.280 1.00 0.00 C ATOM 243 CD1 LEU A 14 2.010 -5.501 -2.410 1.00 0.00 C ATOM 244 CD2 LEU A 14 1.127 -4.568 -4.552 1.00 0.00 C ATOM 0 H LEU A 14 0.314 -1.722 -0.764 1.00 0.00 H new ATOM 0 HA LEU A 14 2.811 -3.261 -1.028 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.326 -3.538 -1.997 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.843 -2.371 -3.197 1.00 0.00 H new ATOM 0 HG LEU A 14 2.920 -3.914 -3.545 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.519 -6.290 -2.963 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.570 -5.274 -1.503 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.007 -5.835 -2.143 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.634 -5.359 -5.104 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.124 -4.899 -4.284 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.061 -3.676 -5.175 1.00 0.00 H new ATOM 256 N VAL A 15 2.750 -0.232 -2.116 1.00 0.00 N ATOM 257 CA VAL A 15 3.609 0.810 -2.756 1.00 0.00 C ATOM 258 C VAL A 15 4.385 1.568 -1.671 1.00 0.00 C ATOM 259 O VAL A 15 5.600 1.541 -1.635 1.00 0.00 O ATOM 260 CB VAL A 15 2.633 1.743 -3.491 1.00 0.00 C ATOM 261 CG1 VAL A 15 3.397 2.936 -4.074 1.00 0.00 C ATOM 262 CG2 VAL A 15 1.950 0.977 -4.628 1.00 0.00 C ATOM 0 H VAL A 15 1.913 0.124 -1.654 1.00 0.00 H new ATOM 0 HA VAL A 15 4.344 0.389 -3.442 1.00 0.00 H new ATOM 0 HB VAL A 15 1.882 2.101 -2.787 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.701 3.595 -4.594 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.883 3.486 -3.268 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.151 2.578 -4.775 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.258 1.639 -5.149 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.704 0.617 -5.328 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.401 0.129 -4.217 1.00 0.00 H new ATOM 272 N PHE A 16 3.686 2.227 -0.779 1.00 0.00 N ATOM 273 CA PHE A 16 4.373 2.976 0.317 1.00 0.00 C ATOM 274 C PHE A 16 5.079 1.995 1.263 1.00 0.00 C ATOM 275 O PHE A 16 6.156 2.269 1.756 1.00 0.00 O ATOM 276 CB PHE A 16 3.258 3.726 1.051 1.00 0.00 C ATOM 277 CG PHE A 16 3.857 4.820 1.905 1.00 0.00 C ATOM 278 CD1 PHE A 16 4.301 6.009 1.313 1.00 0.00 C ATOM 279 CD2 PHE A 16 3.964 4.646 3.290 1.00 0.00 C ATOM 280 CE1 PHE A 16 4.853 7.022 2.105 1.00 0.00 C ATOM 281 CE2 PHE A 16 4.516 5.660 4.082 1.00 0.00 C ATOM 282 CZ PHE A 16 4.961 6.848 3.490 1.00 0.00 C ATOM 0 H PHE A 16 2.667 2.278 -0.764 1.00 0.00 H new ATOM 0 HA PHE A 16 5.135 3.657 -0.062 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.560 4.154 0.332 1.00 0.00 H new ATOM 0 HB3 PHE A 16 2.690 3.035 1.674 1.00 0.00 H new ATOM 0 HD1 PHE A 16 4.217 6.144 0.245 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.621 3.730 3.747 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.196 7.938 1.648 1.00 0.00 H new ATOM 0 HE2 PHE A 16 4.599 5.526 5.150 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.387 7.630 4.101 1.00 0.00 H new ATOM 292 N GLY A 17 4.485 0.848 1.510 1.00 0.00 N ATOM 293 CA GLY A 17 5.128 -0.154 2.413 1.00 0.00 C ATOM 294 C GLY A 17 6.420 -0.651 1.765 1.00 0.00 C ATOM 295 O GLY A 17 7.443 -0.755 2.413 1.00 0.00 O ATOM 0 H GLY A 17 3.584 0.566 1.124 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.342 0.296 3.383 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.451 -0.989 2.591 1.00 0.00 H new ATOM 299 N GLU A 18 6.382 -0.943 0.487 1.00 0.00 N ATOM 300 CA GLU A 18 7.614 -1.420 -0.213 1.00 0.00 C ATOM 301 C GLU A 18 8.706 -0.350 -0.141 1.00 0.00 C ATOM 302 O GLU A 18 9.871 -0.656 0.004 1.00 0.00 O ATOM 303 CB GLU A 18 7.190 -1.665 -1.663 1.00 0.00 C ATOM 304 CG GLU A 18 6.625 -3.081 -1.799 1.00 0.00 C ATOM 305 CD GLU A 18 7.774 -4.080 -1.946 1.00 0.00 C ATOM 306 OE1 GLU A 18 8.322 -4.167 -3.033 1.00 0.00 O ATOM 307 OE2 GLU A 18 8.088 -4.741 -0.970 1.00 0.00 O ATOM 0 H GLU A 18 5.551 -0.871 -0.100 1.00 0.00 H new ATOM 0 HA GLU A 18 8.022 -2.323 0.242 1.00 0.00 H new ATOM 0 HB2 GLU A 18 6.440 -0.933 -1.962 1.00 0.00 H new ATOM 0 HB3 GLU A 18 8.043 -1.537 -2.329 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.024 -3.329 -0.924 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.966 -3.139 -2.665 1.00 0.00 H new ATOM 314 N ASN A 19 8.330 0.902 -0.223 1.00 0.00 N ATOM 315 CA ASN A 19 9.343 2.001 -0.139 1.00 0.00 C ATOM 316 C ASN A 19 10.037 1.967 1.227 1.00 0.00 C ATOM 317 O ASN A 19 11.217 2.239 1.343 1.00 0.00 O ATOM 318 CB ASN A 19 8.551 3.303 -0.303 1.00 0.00 C ATOM 319 CG ASN A 19 8.525 3.707 -1.778 1.00 0.00 C ATOM 320 OD1 ASN A 19 9.454 4.319 -2.268 1.00 0.00 O ATOM 321 ND2 ASN A 19 7.495 3.391 -2.512 1.00 0.00 N ATOM 0 H ASN A 19 7.366 1.211 -0.344 1.00 0.00 H new ATOM 0 HA ASN A 19 10.117 1.904 -0.900 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.534 3.170 0.066 1.00 0.00 H new ATOM 0 HB3 ASN A 19 9.006 4.094 0.293 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.469 3.657 -3.496 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.715 2.877 -2.102 1.00 0.00 H new ATOM 328 N GLY A 20 9.305 1.627 2.258 1.00 0.00 N ATOM 329 CA GLY A 20 9.902 1.560 3.624 1.00 0.00 C ATOM 330 C GLY A 20 10.626 0.222 3.805 1.00 0.00 C ATOM 331 O GLY A 20 11.711 0.170 4.354 1.00 0.00 O ATOM 0 H GLY A 20 8.314 1.392 2.210 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.600 2.385 3.767 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.122 1.668 4.378 1.00 0.00 H new ATOM 335 N VAL A 21 10.039 -0.859 3.347 1.00 0.00 N ATOM 336 CA VAL A 21 10.700 -2.198 3.495 1.00 0.00 C ATOM 337 C VAL A 21 11.977 -2.270 2.644 1.00 0.00 C ATOM 338 O VAL A 21 12.904 -2.987 2.970 1.00 0.00 O ATOM 339 CB VAL A 21 9.662 -3.221 3.012 1.00 0.00 C ATOM 340 CG1 VAL A 21 10.292 -4.617 2.962 1.00 0.00 C ATOM 341 CG2 VAL A 21 8.474 -3.242 3.979 1.00 0.00 C ATOM 0 H VAL A 21 9.133 -0.873 2.878 1.00 0.00 H new ATOM 0 HA VAL A 21 11.004 -2.389 4.524 1.00 0.00 H new ATOM 0 HB VAL A 21 9.322 -2.939 2.016 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.551 -5.339 2.619 1.00 0.00 H new ATOM 0 HG12 VAL A 21 11.138 -4.610 2.274 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.636 -4.897 3.958 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.738 -3.969 3.635 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.820 -3.520 4.975 1.00 0.00 H new ATOM 0 HG23 VAL A 21 8.018 -2.253 4.016 1.00 0.00 H new ATOM 351 N PHE A 22 12.028 -1.534 1.561 1.00 0.00 N ATOM 352 CA PHE A 22 13.243 -1.553 0.680 1.00 0.00 C ATOM 353 C PHE A 22 14.504 -1.184 1.475 1.00 0.00 C ATOM 354 O PHE A 22 15.580 -1.685 1.210 1.00 0.00 O ATOM 355 CB PHE A 22 12.972 -0.505 -0.405 1.00 0.00 C ATOM 356 CG PHE A 22 13.860 -0.767 -1.599 1.00 0.00 C ATOM 357 CD1 PHE A 22 15.191 -0.331 -1.593 1.00 0.00 C ATOM 358 CD2 PHE A 22 13.352 -1.446 -2.714 1.00 0.00 C ATOM 359 CE1 PHE A 22 16.012 -0.573 -2.701 1.00 0.00 C ATOM 360 CE2 PHE A 22 14.175 -1.688 -3.821 1.00 0.00 C ATOM 361 CZ PHE A 22 15.504 -1.251 -3.814 1.00 0.00 C ATOM 0 H PHE A 22 11.279 -0.918 1.246 1.00 0.00 H new ATOM 0 HA PHE A 22 13.418 -2.544 0.260 1.00 0.00 H new ATOM 0 HB2 PHE A 22 11.924 -0.540 -0.704 1.00 0.00 H new ATOM 0 HB3 PHE A 22 13.159 0.495 -0.013 1.00 0.00 H new ATOM 0 HD1 PHE A 22 15.584 0.192 -0.734 1.00 0.00 H new ATOM 0 HD2 PHE A 22 12.326 -1.783 -2.720 1.00 0.00 H new ATOM 0 HE1 PHE A 22 17.038 -0.236 -2.696 1.00 0.00 H new ATOM 0 HE2 PHE A 22 13.784 -2.212 -4.680 1.00 0.00 H new ATOM 0 HZ PHE A 22 16.138 -1.437 -4.668 1.00 0.00 H new ATOM 371 N PHE A 23 14.377 -0.313 2.444 1.00 0.00 N ATOM 372 CA PHE A 23 15.566 0.089 3.258 1.00 0.00 C ATOM 373 C PHE A 23 15.371 -0.321 4.721 1.00 0.00 C ATOM 374 O PHE A 23 15.957 -1.283 5.182 1.00 0.00 O ATOM 375 CB PHE A 23 15.654 1.614 3.119 1.00 0.00 C ATOM 376 CG PHE A 23 16.136 1.975 1.731 1.00 0.00 C ATOM 377 CD1 PHE A 23 17.478 1.782 1.380 1.00 0.00 C ATOM 378 CD2 PHE A 23 15.237 2.503 0.795 1.00 0.00 C ATOM 379 CE1 PHE A 23 17.921 2.117 0.095 1.00 0.00 C ATOM 380 CE2 PHE A 23 15.681 2.837 -0.490 1.00 0.00 C ATOM 381 CZ PHE A 23 17.023 2.644 -0.840 1.00 0.00 C ATOM 0 H PHE A 23 13.501 0.138 2.707 1.00 0.00 H new ATOM 0 HA PHE A 23 16.481 -0.396 2.919 1.00 0.00 H new ATOM 0 HB2 PHE A 23 14.678 2.062 3.303 1.00 0.00 H new ATOM 0 HB3 PHE A 23 16.336 2.018 3.867 1.00 0.00 H new ATOM 0 HD1 PHE A 23 18.171 1.375 2.101 1.00 0.00 H new ATOM 0 HD2 PHE A 23 14.202 2.652 1.065 1.00 0.00 H new ATOM 0 HE1 PHE A 23 18.956 1.969 -0.175 1.00 0.00 H new ATOM 0 HE2 PHE A 23 14.988 3.244 -1.212 1.00 0.00 H new ATOM 0 HZ PHE A 23 17.365 2.902 -1.831 1.00 0.00 H new ATOM 391 N TYR A 24 14.549 0.399 5.449 1.00 0.00 N ATOM 392 CA TYR A 24 14.295 0.069 6.893 1.00 0.00 C ATOM 393 C TYR A 24 15.618 -0.070 7.664 1.00 0.00 C ATOM 394 O TYR A 24 15.834 -1.039 8.369 1.00 0.00 O ATOM 395 CB TYR A 24 13.529 -1.257 6.868 1.00 0.00 C ATOM 396 CG TYR A 24 12.509 -1.275 7.984 1.00 0.00 C ATOM 397 CD1 TYR A 24 11.230 -0.745 7.772 1.00 0.00 C ATOM 398 CD2 TYR A 24 12.844 -1.820 9.229 1.00 0.00 C ATOM 399 CE1 TYR A 24 10.287 -0.760 8.806 1.00 0.00 C ATOM 400 CE2 TYR A 24 11.900 -1.835 10.263 1.00 0.00 C ATOM 401 CZ TYR A 24 10.622 -1.306 10.051 1.00 0.00 C ATOM 402 OH TYR A 24 9.692 -1.320 11.071 1.00 0.00 O ATOM 0 H TYR A 24 14.037 1.210 5.102 1.00 0.00 H new ATOM 0 HA TYR A 24 13.732 0.853 7.399 1.00 0.00 H new ATOM 0 HB2 TYR A 24 13.033 -1.384 5.906 1.00 0.00 H new ATOM 0 HB3 TYR A 24 14.222 -2.091 6.981 1.00 0.00 H new ATOM 0 HD1 TYR A 24 10.972 -0.325 6.811 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.830 -2.229 9.392 1.00 0.00 H new ATOM 0 HE1 TYR A 24 9.301 -0.350 8.644 1.00 0.00 H new ATOM 0 HE2 TYR A 24 12.158 -2.255 11.224 1.00 0.00 H new ATOM 0 HH TYR A 24 10.086 -1.735 11.867 1.00 0.00 H new ATOM 412 N LYS A 25 16.494 0.903 7.527 1.00 0.00 N ATOM 413 CA LYS A 25 17.822 0.878 8.230 1.00 0.00 C ATOM 414 C LYS A 25 18.735 -0.208 7.634 1.00 0.00 C ATOM 415 O LYS A 25 19.644 0.155 6.906 1.00 0.00 O ATOM 416 CB LYS A 25 17.513 0.596 9.709 1.00 0.00 C ATOM 417 CG LYS A 25 18.633 1.162 10.584 1.00 0.00 C ATOM 418 CD LYS A 25 18.393 0.764 12.044 1.00 0.00 C ATOM 419 CE LYS A 25 19.738 0.516 12.737 1.00 0.00 C ATOM 420 NZ LYS A 25 20.241 1.870 13.115 1.00 0.00 N ATOM 421 OXT LYS A 25 18.513 -1.377 7.909 1.00 0.00 O ATOM 0 H LYS A 25 16.341 1.728 6.947 1.00 0.00 H new ATOM 0 HA LYS A 25 18.354 1.822 8.114 1.00 0.00 H new ATOM 0 HB2 LYS A 25 16.560 1.047 9.984 1.00 0.00 H new ATOM 0 HB3 LYS A 25 17.417 -0.477 9.873 1.00 0.00 H new ATOM 0 HG2 LYS A 25 19.598 0.784 10.247 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.666 2.248 10.493 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.846 1.552 12.561 1.00 0.00 H new ATOM 0 HD3 LYS A 25 17.777 -0.134 12.090 1.00 0.00 H new ATOM 0 HE2 LYS A 25 19.617 -0.118 13.615 1.00 0.00 H new ATOM 0 HE3 LYS A 25 20.436 0.009 12.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 21.159 1.778 13.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 20.354 2.450 12.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.561 2.327 13.755 1.00 0.00 H new TER 435 LYS A 25