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 Set 1.1: A 1 HIS N :NH3+ -117:sc= -0.312 (180deg=0) USER MOD Set 1.2: A 5 SER OG : rot -39:sc= -0.188 USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.0068) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0.0754 X(o=0.075,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 -14.077 5.287 3.002 1.00 0.00 N ATOM 2 CA HIS A 1 -15.270 6.180 2.893 1.00 0.00 C ATOM 3 C HIS A 1 -16.561 5.368 3.067 1.00 0.00 C ATOM 4 O HIS A 1 -17.270 5.525 4.042 1.00 0.00 O ATOM 5 CB HIS A 1 -15.197 6.788 1.486 1.00 0.00 C ATOM 6 CG HIS A 1 -14.251 7.958 1.489 1.00 0.00 C ATOM 7 ND1 HIS A 1 -12.986 7.887 0.927 1.00 0.00 N ATOM 8 CD2 HIS A 1 -14.371 9.234 1.982 1.00 0.00 C ATOM 9 CE1 HIS A 1 -12.400 9.087 1.094 1.00 0.00 C ATOM 10 NE2 HIS A 1 -13.201 9.945 1.731 1.00 0.00 N ATOM 0 H1 HIS A 1 -13.505 5.570 3.823 1.00 0.00 H new ATOM 0 H2 HIS A 1 -14.390 4.302 3.121 1.00 0.00 H new ATOM 0 H3 HIS A 1 -13.504 5.366 2.137 1.00 0.00 H new ATOM 0 HA HIS A 1 -15.275 6.951 3.664 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -14.860 6.037 0.772 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -16.188 7.110 1.166 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -15.241 9.626 2.488 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -11.403 9.327 0.754 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -12.999 10.913 1.980 1.00 0.00 H new ATOM 17 N ALA A 2 -16.869 4.504 2.127 1.00 0.00 N ATOM 18 CA ALA A 2 -18.113 3.680 2.232 1.00 0.00 C ATOM 19 C ALA A 2 -17.941 2.373 1.450 1.00 0.00 C ATOM 20 O ALA A 2 -18.025 2.358 0.236 1.00 0.00 O ATOM 21 CB ALA A 2 -19.212 4.539 1.605 1.00 0.00 C ATOM 0 H ALA A 2 -16.310 4.335 1.291 1.00 0.00 H new ATOM 0 HA ALA A 2 -18.347 3.410 3.262 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -20.160 4.002 1.644 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -19.302 5.475 2.157 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -18.958 4.753 0.567 1.00 0.00 H new ATOM 27 N TRP A 3 -17.694 1.282 2.145 1.00 0.00 N ATOM 28 CA TRP A 3 -17.498 -0.048 1.471 1.00 0.00 C ATOM 29 C TRP A 3 -16.242 -0.017 0.588 1.00 0.00 C ATOM 30 O TRP A 3 -15.850 1.019 0.091 1.00 0.00 O ATOM 31 CB TRP A 3 -18.759 -0.283 0.624 1.00 0.00 C ATOM 32 CG TRP A 3 -19.564 -1.391 1.225 1.00 0.00 C ATOM 33 CD1 TRP A 3 -19.488 -2.693 0.863 1.00 0.00 C ATOM 34 CD2 TRP A 3 -20.564 -1.320 2.284 1.00 0.00 C ATOM 35 NE1 TRP A 3 -20.375 -3.423 1.632 1.00 0.00 N ATOM 36 CE2 TRP A 3 -21.061 -2.622 2.522 1.00 0.00 C ATOM 37 CE3 TRP A 3 -21.082 -0.261 3.053 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -22.038 -2.867 3.489 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -22.065 -0.504 4.027 1.00 0.00 C ATOM 40 CH2 TRP A 3 -22.542 -1.805 4.244 1.00 0.00 C ATOM 0 H TRP A 3 -17.619 1.257 3.162 1.00 0.00 H new ATOM 0 HA TRP A 3 -17.356 -0.851 2.195 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -19.354 0.629 0.577 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -18.481 -0.535 -0.399 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -18.840 -3.096 0.098 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -20.506 -4.431 1.551 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -20.722 0.745 2.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -22.402 -3.871 3.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -22.456 0.316 4.612 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -23.298 -1.986 4.994 1.00 0.00 H new ATOM 51 N TYR A 4 -15.599 -1.149 0.403 1.00 0.00 N ATOM 52 CA TYR A 4 -14.354 -1.200 -0.440 1.00 0.00 C ATOM 53 C TYR A 4 -13.296 -0.181 0.067 1.00 0.00 C ATOM 54 O TYR A 4 -12.360 0.161 -0.626 1.00 0.00 O ATOM 55 CB TYR A 4 -14.862 -0.919 -1.884 1.00 0.00 C ATOM 56 CG TYR A 4 -14.159 0.258 -2.535 1.00 0.00 C ATOM 57 CD1 TYR A 4 -12.973 0.056 -3.255 1.00 0.00 C ATOM 58 CD2 TYR A 4 -14.700 1.545 -2.427 1.00 0.00 C ATOM 59 CE1 TYR A 4 -12.331 1.141 -3.860 1.00 0.00 C ATOM 60 CE2 TYR A 4 -14.056 2.629 -3.034 1.00 0.00 C ATOM 61 CZ TYR A 4 -12.871 2.427 -3.750 1.00 0.00 C ATOM 62 OH TYR A 4 -12.236 3.498 -4.346 1.00 0.00 O ATOM 0 H TYR A 4 -15.883 -2.044 0.801 1.00 0.00 H new ATOM 0 HA TYR A 4 -13.834 -2.157 -0.395 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -14.714 -1.809 -2.496 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -15.934 -0.726 -1.856 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -12.556 -0.936 -3.342 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -15.615 1.701 -1.875 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -11.417 0.986 -4.413 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -14.474 3.621 -2.950 1.00 0.00 H new ATOM 0 HH TYR A 4 -12.745 4.318 -4.173 1.00 0.00 H new ATOM 72 N SER A 5 -13.423 0.279 1.294 1.00 0.00 N ATOM 73 CA SER A 5 -12.423 1.251 1.847 1.00 0.00 C ATOM 74 C SER A 5 -11.158 0.531 2.348 1.00 0.00 C ATOM 75 O SER A 5 -10.211 1.165 2.780 1.00 0.00 O ATOM 76 CB SER A 5 -13.143 1.939 3.009 1.00 0.00 C ATOM 77 OG SER A 5 -12.414 3.097 3.397 1.00 0.00 O ATOM 0 H SER A 5 -14.175 0.023 1.934 1.00 0.00 H new ATOM 0 HA SER A 5 -12.089 1.958 1.087 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.155 2.215 2.712 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.234 1.254 3.852 1.00 0.00 H new ATOM 0 HG SER A 5 -11.453 2.906 3.361 1.00 0.00 H new ATOM 83 N HIS A 6 -11.128 -0.778 2.295 1.00 0.00 N ATOM 84 CA HIS A 6 -9.918 -1.521 2.766 1.00 0.00 C ATOM 85 C HIS A 6 -8.970 -1.809 1.597 1.00 0.00 C ATOM 86 O HIS A 6 -7.787 -2.023 1.791 1.00 0.00 O ATOM 87 CB HIS A 6 -10.450 -2.827 3.365 1.00 0.00 C ATOM 88 CG HIS A 6 -10.882 -2.586 4.786 1.00 0.00 C ATOM 89 ND1 HIS A 6 -9.972 -2.452 5.824 1.00 0.00 N ATOM 90 CD2 HIS A 6 -12.123 -2.450 5.357 1.00 0.00 C ATOM 91 CE1 HIS A 6 -10.672 -2.243 6.953 1.00 0.00 C ATOM 92 NE2 HIS A 6 -11.988 -2.234 6.725 1.00 0.00 N ATOM 0 H HIS A 6 -11.887 -1.363 1.947 1.00 0.00 H new ATOM 0 HA HIS A 6 -9.348 -0.944 3.494 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -11.290 -3.195 2.775 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -9.678 -3.596 3.333 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -13.062 -2.503 4.825 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -10.225 -2.100 7.926 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -12.734 -2.098 7.407 1.00 0.00 H new ATOM 100 N TYR A 7 -9.473 -1.806 0.387 1.00 0.00 N ATOM 101 CA TYR A 7 -8.593 -2.070 -0.797 1.00 0.00 C ATOM 102 C TYR A 7 -7.554 -0.956 -0.925 1.00 0.00 C ATOM 103 O TYR A 7 -6.384 -1.212 -1.140 1.00 0.00 O ATOM 104 CB TYR A 7 -9.525 -2.082 -2.014 1.00 0.00 C ATOM 105 CG TYR A 7 -10.413 -3.305 -1.967 1.00 0.00 C ATOM 106 CD1 TYR A 7 -9.856 -4.583 -2.099 1.00 0.00 C ATOM 107 CD2 TYR A 7 -11.794 -3.158 -1.792 1.00 0.00 C ATOM 108 CE1 TYR A 7 -10.681 -5.714 -2.056 1.00 0.00 C ATOM 109 CE2 TYR A 7 -12.619 -4.288 -1.748 1.00 0.00 C ATOM 110 CZ TYR A 7 -12.062 -5.566 -1.880 1.00 0.00 C ATOM 111 OH TYR A 7 -12.876 -6.680 -1.836 1.00 0.00 O ATOM 0 H TYR A 7 -10.454 -1.632 0.167 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.052 -3.012 -0.705 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -10.135 -1.179 -2.025 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.938 -2.082 -2.933 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.790 -4.696 -2.234 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -12.223 -2.172 -1.691 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.252 -6.700 -2.159 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -13.684 -4.174 -1.612 1.00 0.00 H new ATOM 0 HH TYR A 7 -13.806 -6.400 -1.707 1.00 0.00 H new ATOM 121 N VAL A 8 -7.972 0.275 -0.772 1.00 0.00 N ATOM 122 CA VAL A 8 -7.007 1.414 -0.861 1.00 0.00 C ATOM 123 C VAL A 8 -5.949 1.282 0.245 1.00 0.00 C ATOM 124 O VAL A 8 -4.802 1.649 0.064 1.00 0.00 O ATOM 125 CB VAL A 8 -7.851 2.689 -0.685 1.00 0.00 C ATOM 126 CG1 VAL A 8 -8.427 2.759 0.734 1.00 0.00 C ATOM 127 CG2 VAL A 8 -6.974 3.919 -0.935 1.00 0.00 C ATOM 0 H VAL A 8 -8.940 0.541 -0.589 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.471 1.434 -1.810 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.673 2.666 -1.400 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -9.021 3.667 0.841 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -9.058 1.889 0.914 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.612 2.771 1.457 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.571 4.823 -0.811 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.149 3.928 -0.223 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.577 3.883 -1.950 1.00 0.00 H new ATOM 137 N LEU A 9 -6.328 0.736 1.377 1.00 0.00 N ATOM 138 CA LEU A 9 -5.353 0.548 2.494 1.00 0.00 C ATOM 139 C LEU A 9 -4.341 -0.542 2.112 1.00 0.00 C ATOM 140 O LEU A 9 -3.152 -0.396 2.325 1.00 0.00 O ATOM 141 CB LEU A 9 -6.200 0.106 3.694 1.00 0.00 C ATOM 142 CG LEU A 9 -5.315 -0.026 4.938 1.00 0.00 C ATOM 143 CD1 LEU A 9 -5.951 0.733 6.105 1.00 0.00 C ATOM 144 CD2 LEU A 9 -5.173 -1.505 5.313 1.00 0.00 C ATOM 0 H LEU A 9 -7.275 0.412 1.574 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.787 1.453 2.716 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.993 0.831 3.877 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.683 -0.847 3.478 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.331 0.392 4.725 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.320 0.637 6.988 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.051 1.786 5.843 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.936 0.317 6.316 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.543 -1.597 6.198 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.157 -1.923 5.523 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.717 -2.048 4.485 1.00 0.00 H new ATOM 156 N LYS A 10 -4.809 -1.626 1.537 1.00 0.00 N ATOM 157 CA LYS A 10 -3.880 -2.724 1.125 1.00 0.00 C ATOM 158 C LYS A 10 -3.030 -2.266 -0.066 1.00 0.00 C ATOM 159 O LYS A 10 -1.833 -2.481 -0.101 1.00 0.00 O ATOM 160 CB LYS A 10 -4.791 -3.889 0.726 1.00 0.00 C ATOM 161 CG LYS A 10 -4.003 -5.199 0.778 1.00 0.00 C ATOM 162 CD LYS A 10 -4.963 -6.379 0.598 1.00 0.00 C ATOM 163 CE LYS A 10 -4.171 -7.691 0.601 1.00 0.00 C ATOM 164 NZ LYS A 10 -4.290 -8.225 -0.788 1.00 0.00 N ATOM 0 H LYS A 10 -5.794 -1.796 1.336 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.190 -3.008 1.920 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.647 -3.941 1.399 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.184 -3.729 -0.278 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.244 -5.211 -0.004 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.480 -5.284 1.731 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.701 -6.386 1.400 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.511 -6.275 -0.338 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.128 -7.521 0.869 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.576 -8.394 1.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.771 -9.123 -0.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.293 -8.385 -1.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.889 -7.539 -1.459 1.00 0.00 H new ATOM 178 N PHE A 11 -3.641 -1.624 -1.036 1.00 0.00 N ATOM 179 CA PHE A 11 -2.870 -1.136 -2.222 1.00 0.00 C ATOM 180 C PHE A 11 -1.774 -0.161 -1.774 1.00 0.00 C ATOM 181 O PHE A 11 -0.664 -0.196 -2.270 1.00 0.00 O ATOM 182 CB PHE A 11 -3.896 -0.423 -3.108 1.00 0.00 C ATOM 183 CG PHE A 11 -3.325 -0.233 -4.494 1.00 0.00 C ATOM 184 CD1 PHE A 11 -3.320 -1.300 -5.402 1.00 0.00 C ATOM 185 CD2 PHE A 11 -2.800 1.008 -4.872 1.00 0.00 C ATOM 186 CE1 PHE A 11 -2.791 -1.126 -6.686 1.00 0.00 C ATOM 187 CE2 PHE A 11 -2.270 1.183 -6.157 1.00 0.00 C ATOM 188 CZ PHE A 11 -2.267 0.116 -7.064 1.00 0.00 C ATOM 0 H PHE A 11 -4.640 -1.418 -1.056 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.376 -1.950 -2.753 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.815 -1.007 -3.159 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.156 0.543 -2.675 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.725 -2.258 -5.111 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.803 1.831 -4.173 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.787 -1.949 -7.385 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -1.864 2.140 -6.448 1.00 0.00 H new ATOM 0 HZ PHE A 11 -1.860 0.251 -8.055 1.00 0.00 H new ATOM 198 N PHE A 12 -2.077 0.700 -0.829 1.00 0.00 N ATOM 199 CA PHE A 12 -1.051 1.670 -0.335 1.00 0.00 C ATOM 200 C PHE A 12 0.086 0.918 0.368 1.00 0.00 C ATOM 201 O PHE A 12 1.245 1.229 0.190 1.00 0.00 O ATOM 202 CB PHE A 12 -1.793 2.574 0.654 1.00 0.00 C ATOM 203 CG PHE A 12 -1.010 3.849 0.865 1.00 0.00 C ATOM 204 CD1 PHE A 12 0.037 3.882 1.794 1.00 0.00 C ATOM 205 CD2 PHE A 12 -1.330 4.998 0.131 1.00 0.00 C ATOM 206 CE1 PHE A 12 0.762 5.064 1.990 1.00 0.00 C ATOM 207 CE2 PHE A 12 -0.606 6.179 0.326 1.00 0.00 C ATOM 208 CZ PHE A 12 0.441 6.212 1.256 1.00 0.00 C ATOM 0 H PHE A 12 -2.990 0.771 -0.380 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.602 2.244 -1.145 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.788 2.806 0.274 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.927 2.057 1.604 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.285 2.996 2.359 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.137 4.972 -0.587 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.569 5.090 2.707 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.854 7.065 -0.240 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.001 7.123 1.407 1.00 0.00 H new ATOM 218 N LEU A 13 -0.242 -0.078 1.157 1.00 0.00 N ATOM 219 CA LEU A 13 0.818 -0.861 1.867 1.00 0.00 C ATOM 220 C LEU A 13 1.662 -1.654 0.854 1.00 0.00 C ATOM 221 O LEU A 13 2.850 -1.843 1.041 1.00 0.00 O ATOM 222 CB LEU A 13 0.052 -1.809 2.803 1.00 0.00 C ATOM 223 CG LEU A 13 0.800 -1.964 4.137 1.00 0.00 C ATOM 224 CD1 LEU A 13 2.155 -2.633 3.901 1.00 0.00 C ATOM 225 CD2 LEU A 13 1.014 -0.588 4.776 1.00 0.00 C ATOM 0 H LEU A 13 -1.198 -0.382 1.340 1.00 0.00 H new ATOM 0 HA LEU A 13 1.509 -0.222 2.417 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.950 -1.421 2.984 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.064 -2.783 2.329 1.00 0.00 H new ATOM 0 HG LEU A 13 0.204 -2.585 4.806 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.679 -2.739 4.851 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.003 -3.617 3.459 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.751 -2.020 3.225 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.545 -0.704 5.721 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.602 0.038 4.104 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.048 -0.117 4.958 1.00 0.00 H new ATOM 237 N LEU A 14 1.056 -2.112 -0.216 1.00 0.00 N ATOM 238 CA LEU A 14 1.820 -2.887 -1.245 1.00 0.00 C ATOM 239 C LEU A 14 2.797 -1.972 -1.999 1.00 0.00 C ATOM 240 O LEU A 14 3.831 -2.411 -2.465 1.00 0.00 O ATOM 241 CB LEU A 14 0.758 -3.443 -2.199 1.00 0.00 C ATOM 242 CG LEU A 14 1.301 -4.690 -2.903 1.00 0.00 C ATOM 243 CD1 LEU A 14 0.974 -5.933 -2.071 1.00 0.00 C ATOM 244 CD2 LEU A 14 0.653 -4.819 -4.283 1.00 0.00 C ATOM 0 H LEU A 14 0.065 -1.982 -0.421 1.00 0.00 H new ATOM 0 HA LEU A 14 2.419 -3.679 -0.795 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.148 -3.691 -1.646 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.485 -2.687 -2.936 1.00 0.00 H new ATOM 0 HG LEU A 14 2.382 -4.601 -3.013 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.361 -6.819 -2.574 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.434 -5.844 -1.087 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.107 -6.022 -1.959 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.039 -5.706 -4.785 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.428 -4.907 -4.171 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.885 -3.936 -4.878 1.00 0.00 H new ATOM 256 N VAL A 15 2.477 -0.709 -2.119 1.00 0.00 N ATOM 257 CA VAL A 15 3.386 0.238 -2.840 1.00 0.00 C ATOM 258 C VAL A 15 4.273 0.988 -1.836 1.00 0.00 C ATOM 259 O VAL A 15 5.476 1.075 -2.004 1.00 0.00 O ATOM 260 CB VAL A 15 2.452 1.211 -3.577 1.00 0.00 C ATOM 261 CG1 VAL A 15 3.241 2.432 -4.058 1.00 0.00 C ATOM 262 CG2 VAL A 15 1.833 0.505 -4.788 1.00 0.00 C ATOM 0 H VAL A 15 1.624 -0.290 -1.749 1.00 0.00 H new ATOM 0 HA VAL A 15 4.056 -0.276 -3.529 1.00 0.00 H new ATOM 0 HB VAL A 15 1.666 1.535 -2.894 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.571 3.116 -4.579 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.683 2.940 -3.201 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.031 2.110 -4.737 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.170 1.194 -5.311 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.624 0.179 -5.463 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.263 -0.361 -4.452 1.00 0.00 H new ATOM 272 N PHE A 16 3.687 1.528 -0.794 1.00 0.00 N ATOM 273 CA PHE A 16 4.490 2.275 0.224 1.00 0.00 C ATOM 274 C PHE A 16 5.394 1.321 1.019 1.00 0.00 C ATOM 275 O PHE A 16 6.393 1.737 1.572 1.00 0.00 O ATOM 276 CB PHE A 16 3.462 2.938 1.147 1.00 0.00 C ATOM 277 CG PHE A 16 4.084 4.147 1.806 1.00 0.00 C ATOM 278 CD1 PHE A 16 4.076 5.384 1.148 1.00 0.00 C ATOM 279 CD2 PHE A 16 4.670 4.030 3.072 1.00 0.00 C ATOM 280 CE1 PHE A 16 4.654 6.503 1.758 1.00 0.00 C ATOM 281 CE2 PHE A 16 5.248 5.151 3.681 1.00 0.00 C ATOM 282 CZ PHE A 16 5.240 6.386 3.023 1.00 0.00 C ATOM 0 H PHE A 16 2.686 1.483 -0.605 1.00 0.00 H new ATOM 0 HA PHE A 16 5.149 3.007 -0.244 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.582 3.234 0.576 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.127 2.229 1.905 1.00 0.00 H new ATOM 0 HD1 PHE A 16 3.624 5.474 0.171 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.676 3.076 3.579 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.648 7.457 1.252 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.700 5.062 4.658 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.687 7.250 3.492 1.00 0.00 H new ATOM 292 N GLY A 17 5.058 0.051 1.079 1.00 0.00 N ATOM 293 CA GLY A 17 5.910 -0.921 1.835 1.00 0.00 C ATOM 294 C GLY A 17 7.326 -0.927 1.253 1.00 0.00 C ATOM 295 O GLY A 17 8.301 -0.884 1.980 1.00 0.00 O ATOM 0 H GLY A 17 4.232 -0.352 0.637 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.941 -0.648 2.890 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.478 -1.920 1.777 1.00 0.00 H new ATOM 299 N GLU A 18 7.448 -0.968 -0.053 1.00 0.00 N ATOM 300 CA GLU A 18 8.807 -0.964 -0.681 1.00 0.00 C ATOM 301 C GLU A 18 9.508 0.375 -0.419 1.00 0.00 C ATOM 302 O GLU A 18 10.720 0.445 -0.341 1.00 0.00 O ATOM 303 CB GLU A 18 8.563 -1.166 -2.181 1.00 0.00 C ATOM 304 CG GLU A 18 8.261 -2.642 -2.461 1.00 0.00 C ATOM 305 CD GLU A 18 9.573 -3.418 -2.596 1.00 0.00 C ATOM 306 OE1 GLU A 18 10.134 -3.409 -3.678 1.00 0.00 O ATOM 307 OE2 GLU A 18 9.994 -4.006 -1.613 1.00 0.00 O ATOM 0 H GLU A 18 6.668 -1.004 -0.709 1.00 0.00 H new ATOM 0 HA GLU A 18 9.450 -1.743 -0.272 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.730 -0.545 -2.510 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.439 -0.850 -2.748 1.00 0.00 H new ATOM 0 HG2 GLU A 18 7.661 -3.060 -1.653 1.00 0.00 H new ATOM 0 HG3 GLU A 18 7.675 -2.737 -3.375 1.00 0.00 H new ATOM 314 N ASN A 19 8.752 1.430 -0.262 1.00 0.00 N ATOM 315 CA ASN A 19 9.364 2.764 0.022 1.00 0.00 C ATOM 316 C ASN A 19 9.772 2.860 1.501 1.00 0.00 C ATOM 317 O ASN A 19 10.457 3.781 1.903 1.00 0.00 O ATOM 318 CB ASN A 19 8.272 3.791 -0.299 1.00 0.00 C ATOM 319 CG ASN A 19 8.193 4.005 -1.813 1.00 0.00 C ATOM 320 OD1 ASN A 19 9.096 4.560 -2.408 1.00 0.00 O ATOM 321 ND2 ASN A 19 7.143 3.586 -2.467 1.00 0.00 N ATOM 0 H ASN A 19 7.734 1.426 -0.318 1.00 0.00 H new ATOM 0 HA ASN A 19 10.264 2.932 -0.569 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.311 3.444 0.079 1.00 0.00 H new ATOM 0 HB3 ASN A 19 8.489 4.735 0.200 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.082 3.725 -3.476 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.384 3.120 -1.969 1.00 0.00 H new ATOM 328 N GLY A 20 9.354 1.915 2.311 1.00 0.00 N ATOM 329 CA GLY A 20 9.710 1.942 3.759 1.00 0.00 C ATOM 330 C GLY A 20 10.814 0.917 4.044 1.00 0.00 C ATOM 331 O GLY A 20 11.746 1.199 4.769 1.00 0.00 O ATOM 0 H GLY A 20 8.778 1.123 2.025 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.046 2.940 4.041 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.830 1.719 4.363 1.00 0.00 H new ATOM 335 N VAL A 21 10.714 -0.271 3.484 1.00 0.00 N ATOM 336 CA VAL A 21 11.767 -1.316 3.738 1.00 0.00 C ATOM 337 C VAL A 21 13.169 -0.774 3.426 1.00 0.00 C ATOM 338 O VAL A 21 14.109 -1.002 4.165 1.00 0.00 O ATOM 339 CB VAL A 21 11.435 -2.503 2.817 1.00 0.00 C ATOM 340 CG1 VAL A 21 10.140 -3.172 3.285 1.00 0.00 C ATOM 341 CG2 VAL A 21 11.270 -2.035 1.365 1.00 0.00 C ATOM 0 H VAL A 21 9.955 -0.561 2.867 1.00 0.00 H new ATOM 0 HA VAL A 21 11.769 -1.614 4.786 1.00 0.00 H new ATOM 0 HB VAL A 21 12.258 -3.216 2.864 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.908 -4.012 2.631 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.265 -3.531 4.307 1.00 0.00 H new ATOM 0 HG13 VAL A 21 9.325 -2.450 3.251 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.036 -2.890 0.731 1.00 0.00 H new ATOM 0 HG22 VAL A 21 10.460 -1.308 1.307 1.00 0.00 H new ATOM 0 HG23 VAL A 21 12.197 -1.574 1.024 1.00 0.00 H new ATOM 351 N PHE A 22 13.309 -0.061 2.341 1.00 0.00 N ATOM 352 CA PHE A 22 14.646 0.504 1.966 1.00 0.00 C ATOM 353 C PHE A 22 15.136 1.501 3.025 1.00 0.00 C ATOM 354 O PHE A 22 16.326 1.686 3.206 1.00 0.00 O ATOM 355 CB PHE A 22 14.425 1.213 0.625 1.00 0.00 C ATOM 356 CG PHE A 22 14.857 0.305 -0.504 1.00 0.00 C ATOM 357 CD1 PHE A 22 16.212 0.196 -0.834 1.00 0.00 C ATOM 358 CD2 PHE A 22 13.901 -0.425 -1.220 1.00 0.00 C ATOM 359 CE1 PHE A 22 16.613 -0.643 -1.880 1.00 0.00 C ATOM 360 CE2 PHE A 22 14.301 -1.264 -2.267 1.00 0.00 C ATOM 361 CZ PHE A 22 15.657 -1.373 -2.596 1.00 0.00 C ATOM 0 H PHE A 22 12.553 0.158 1.692 1.00 0.00 H new ATOM 0 HA PHE A 22 15.405 -0.275 1.897 1.00 0.00 H new ATOM 0 HB2 PHE A 22 13.374 1.478 0.511 1.00 0.00 H new ATOM 0 HB3 PHE A 22 14.993 2.143 0.595 1.00 0.00 H new ATOM 0 HD1 PHE A 22 16.949 0.760 -0.281 1.00 0.00 H new ATOM 0 HD2 PHE A 22 12.855 -0.341 -0.965 1.00 0.00 H new ATOM 0 HE1 PHE A 22 17.659 -0.727 -2.135 1.00 0.00 H new ATOM 0 HE2 PHE A 22 13.564 -1.827 -2.820 1.00 0.00 H new ATOM 0 HZ PHE A 22 15.966 -2.021 -3.403 1.00 0.00 H new ATOM 371 N PHE A 23 14.233 2.140 3.724 1.00 0.00 N ATOM 372 CA PHE A 23 14.642 3.123 4.775 1.00 0.00 C ATOM 373 C PHE A 23 14.410 2.545 6.182 1.00 0.00 C ATOM 374 O PHE A 23 14.269 3.278 7.143 1.00 0.00 O ATOM 375 CB PHE A 23 13.749 4.347 4.540 1.00 0.00 C ATOM 376 CG PHE A 23 14.550 5.610 4.759 1.00 0.00 C ATOM 377 CD1 PHE A 23 15.352 6.120 3.730 1.00 0.00 C ATOM 378 CD2 PHE A 23 14.491 6.270 5.993 1.00 0.00 C ATOM 379 CE1 PHE A 23 16.094 7.290 3.934 1.00 0.00 C ATOM 380 CE2 PHE A 23 15.234 7.440 6.196 1.00 0.00 C ATOM 381 CZ PHE A 23 16.034 7.950 5.167 1.00 0.00 C ATOM 0 H PHE A 23 13.226 2.023 3.612 1.00 0.00 H new ATOM 0 HA PHE A 23 15.702 3.370 4.713 1.00 0.00 H new ATOM 0 HB2 PHE A 23 13.350 4.329 3.526 1.00 0.00 H new ATOM 0 HB3 PHE A 23 12.896 4.323 5.219 1.00 0.00 H new ATOM 0 HD1 PHE A 23 15.398 5.611 2.779 1.00 0.00 H new ATOM 0 HD2 PHE A 23 13.873 5.877 6.787 1.00 0.00 H new ATOM 0 HE1 PHE A 23 16.712 7.683 3.140 1.00 0.00 H new ATOM 0 HE2 PHE A 23 15.190 7.949 7.147 1.00 0.00 H new ATOM 0 HZ PHE A 23 16.605 8.853 5.324 1.00 0.00 H new ATOM 391 N TYR A 24 14.371 1.237 6.310 1.00 0.00 N ATOM 392 CA TYR A 24 14.151 0.614 7.653 1.00 0.00 C ATOM 393 C TYR A 24 14.936 -0.702 7.769 1.00 0.00 C ATOM 394 O TYR A 24 14.442 -1.684 8.293 1.00 0.00 O ATOM 395 CB TYR A 24 12.642 0.354 7.725 1.00 0.00 C ATOM 396 CG TYR A 24 12.036 1.172 8.839 1.00 0.00 C ATOM 397 CD1 TYR A 24 11.995 0.660 10.141 1.00 0.00 C ATOM 398 CD2 TYR A 24 11.511 2.443 8.571 1.00 0.00 C ATOM 399 CE1 TYR A 24 11.431 1.417 11.175 1.00 0.00 C ATOM 400 CE2 TYR A 24 10.948 3.200 9.604 1.00 0.00 C ATOM 401 CZ TYR A 24 10.907 2.687 10.905 1.00 0.00 C ATOM 402 OH TYR A 24 10.351 3.433 11.925 1.00 0.00 O ATOM 0 H TYR A 24 14.482 0.576 5.541 1.00 0.00 H new ATOM 0 HA TYR A 24 14.494 1.254 8.466 1.00 0.00 H new ATOM 0 HB2 TYR A 24 12.173 0.612 6.775 1.00 0.00 H new ATOM 0 HB3 TYR A 24 12.454 -0.706 7.896 1.00 0.00 H new ATOM 0 HD1 TYR A 24 12.399 -0.320 10.348 1.00 0.00 H new ATOM 0 HD2 TYR A 24 11.541 2.839 7.566 1.00 0.00 H new ATOM 0 HE1 TYR A 24 11.400 1.022 12.180 1.00 0.00 H new ATOM 0 HE2 TYR A 24 10.545 4.180 9.397 1.00 0.00 H new ATOM 0 HH TYR A 24 10.035 4.290 11.569 1.00 0.00 H new ATOM 412 N LYS A 25 16.155 -0.729 7.286 1.00 0.00 N ATOM 413 CA LYS A 25 16.971 -1.980 7.370 1.00 0.00 C ATOM 414 C LYS A 25 18.451 -1.641 7.593 1.00 0.00 C ATOM 415 O LYS A 25 18.999 -0.890 6.799 1.00 0.00 O ATOM 416 CB LYS A 25 16.771 -2.678 6.020 1.00 0.00 C ATOM 417 CG LYS A 25 17.195 -4.147 6.133 1.00 0.00 C ATOM 418 CD LYS A 25 15.981 -5.055 5.904 1.00 0.00 C ATOM 419 CE LYS A 25 15.335 -5.403 7.250 1.00 0.00 C ATOM 420 NZ LYS A 25 14.713 -6.744 7.050 1.00 0.00 N ATOM 421 OXT LYS A 25 19.012 -2.139 8.554 1.00 0.00 O ATOM 0 H LYS A 25 16.619 0.061 6.838 1.00 0.00 H new ATOM 0 HA LYS A 25 16.667 -2.614 8.203 1.00 0.00 H new ATOM 0 HB2 LYS A 25 15.726 -2.613 5.717 1.00 0.00 H new ATOM 0 HB3 LYS A 25 17.358 -2.178 5.250 1.00 0.00 H new ATOM 0 HG2 LYS A 25 17.971 -4.369 5.400 1.00 0.00 H new ATOM 0 HG3 LYS A 25 17.623 -4.337 7.117 1.00 0.00 H new ATOM 0 HD2 LYS A 25 15.257 -4.555 5.261 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.288 -5.966 5.391 1.00 0.00 H new ATOM 0 HE2 LYS A 25 16.077 -5.428 8.048 1.00 0.00 H new ATOM 0 HE3 LYS A 25 14.588 -4.661 7.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 14.251 -7.047 7.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 14.006 -6.689 6.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 15.448 -7.432 6.790 1.00 0.00 H new TER 435 LYS A 25