USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 206 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc=-0.00216 K(o=-0.0022,f=-0.89) USER MOD Single : A 4 SER OG : rot -92:sc= 0.0612 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 132:sc= -1.06 (180deg=-1.71) USER MOD Single : A 14 THR OG1 : rot 168:sc= -0.903 USER MOD Single : A 20 LYS NZ :NH3+ -154:sc= 2.02 (180deg=1.17) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0265 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -2.1! C(o=-2.1!,f=-3.8!) USER MOD Single : A 28 THR OG1 : rot -29:sc= 0.402 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -1.495 -2.232 17.734 1.00 10.50 N ATOM 2 CA GLU A 1 -0.206 -2.178 17.009 1.00 10.04 C ATOM 3 C GLU A 1 -0.384 -2.635 15.562 1.00 9.26 C ATOM 4 O GLU A 1 -0.249 -1.844 14.632 1.00 9.23 O ATOM 5 CB GLU A 1 0.830 -3.062 17.714 1.00 10.50 C ATOM 6 CG GLU A 1 2.232 -2.943 17.134 1.00 10.97 C ATOM 7 CD GLU A 1 2.831 -1.569 17.342 1.00 11.71 C ATOM 8 OE1 GLU A 1 2.310 -0.589 16.773 1.00 12.06 O ATOM 9 OE2 GLU A 1 3.825 -1.460 18.081 1.00 12.08 O ATOM 0 H1 GLU A 1 -1.355 -1.918 18.715 1.00 10.50 H new ATOM 0 H2 GLU A 1 -2.183 -1.608 17.266 1.00 10.50 H new ATOM 0 H3 GLU A 1 -1.854 -3.208 17.731 1.00 10.50 H new ATOM 0 HA GLU A 1 0.147 -1.147 17.006 1.00 10.04 H new ATOM 0 HB2 GLU A 1 0.860 -2.798 18.771 1.00 10.50 H new ATOM 0 HB3 GLU A 1 0.509 -4.102 17.654 1.00 10.50 H new ATOM 0 HG2 GLU A 1 2.877 -3.691 17.595 1.00 10.97 H new ATOM 0 HG3 GLU A 1 2.200 -3.164 16.067 1.00 10.97 H new ATOM 18 N ASN A 2 -0.704 -3.912 15.383 1.00 8.86 N ATOM 19 CA ASN A 2 -0.851 -4.480 14.048 1.00 8.32 C ATOM 20 C ASN A 2 -2.221 -4.155 13.479 1.00 7.55 C ATOM 21 O ASN A 2 -3.181 -3.948 14.222 1.00 7.54 O ATOM 22 CB ASN A 2 -0.664 -5.997 14.069 1.00 8.75 C ATOM 23 CG ASN A 2 0.751 -6.411 14.420 1.00 9.03 C ATOM 24 OD1 ASN A 2 1.710 -5.702 14.125 1.00 9.05 O ATOM 25 ND2 ASN A 2 0.890 -7.562 15.056 1.00 9.50 N ATOM 0 H ASN A 2 -0.866 -4.572 16.144 1.00 8.86 H new ATOM 0 HA ASN A 2 -0.079 -4.038 13.418 1.00 8.32 H new ATOM 0 HB2 ASN A 2 -1.355 -6.433 14.791 1.00 8.75 H new ATOM 0 HB3 ASN A 2 -0.925 -6.404 13.092 1.00 8.75 H new ATOM 0 HD21 ASN A 2 1.819 -7.890 15.320 1.00 9.50 H new ATOM 0 HD22 ASN A 2 0.068 -8.122 15.283 1.00 9.50 H new ATOM 32 N PHE A 3 -2.301 -4.112 12.159 1.00 7.21 N ATOM 33 CA PHE A 3 -3.556 -3.872 11.466 1.00 6.75 C ATOM 34 C PHE A 3 -3.762 -4.937 10.399 1.00 6.33 C ATOM 35 O PHE A 3 -2.894 -5.783 10.189 1.00 6.52 O ATOM 36 CB PHE A 3 -3.561 -2.484 10.821 1.00 7.16 C ATOM 37 CG PHE A 3 -3.453 -1.359 11.809 1.00 7.59 C ATOM 38 CD1 PHE A 3 -4.553 -0.979 12.562 1.00 8.15 C ATOM 39 CD2 PHE A 3 -2.260 -0.680 11.984 1.00 7.71 C ATOM 40 CE1 PHE A 3 -4.461 0.056 13.472 1.00 8.82 C ATOM 41 CE2 PHE A 3 -2.162 0.356 12.893 1.00 8.43 C ATOM 42 CZ PHE A 3 -3.262 0.724 13.638 1.00 8.99 C ATOM 0 H PHE A 3 -1.501 -4.242 11.540 1.00 7.21 H new ATOM 0 HA PHE A 3 -4.369 -3.919 12.191 1.00 6.75 H new ATOM 0 HB2 PHE A 3 -2.732 -2.418 10.116 1.00 7.16 H new ATOM 0 HB3 PHE A 3 -4.479 -2.364 10.246 1.00 7.16 H new ATOM 0 HD1 PHE A 3 -5.492 -1.498 12.436 1.00 8.15 H new ATOM 0 HD2 PHE A 3 -1.395 -0.963 11.403 1.00 7.71 H new ATOM 0 HE1 PHE A 3 -5.325 0.343 14.053 1.00 8.82 H new ATOM 0 HE2 PHE A 3 -1.224 0.877 13.020 1.00 8.43 H new ATOM 0 HZ PHE A 3 -3.187 1.533 14.350 1.00 8.99 H new ATOM 52 N SER A 4 -4.900 -4.889 9.724 1.00 6.16 N ATOM 53 CA SER A 4 -5.198 -5.836 8.656 1.00 6.20 C ATOM 54 C SER A 4 -4.472 -5.450 7.368 1.00 5.49 C ATOM 55 O SER A 4 -4.014 -6.312 6.615 1.00 5.88 O ATOM 56 CB SER A 4 -6.707 -5.874 8.430 1.00 6.76 C ATOM 57 OG SER A 4 -7.237 -4.560 8.423 1.00 6.99 O ATOM 0 H SER A 4 -5.635 -4.203 9.896 1.00 6.16 H new ATOM 0 HA SER A 4 -4.849 -6.826 8.948 1.00 6.20 H new ATOM 0 HB2 SER A 4 -6.927 -6.367 7.483 1.00 6.76 H new ATOM 0 HB3 SER A 4 -7.184 -6.462 9.214 1.00 6.76 H new ATOM 0 HG SER A 4 -7.526 -4.319 9.328 1.00 6.99 H new ATOM 63 N GLY A 5 -4.362 -4.150 7.131 1.00 4.78 N ATOM 64 CA GLY A 5 -3.681 -3.657 5.949 1.00 4.43 C ATOM 65 C GLY A 5 -4.234 -2.323 5.502 1.00 3.58 C ATOM 66 O GLY A 5 -3.490 -1.435 5.087 1.00 3.80 O ATOM 0 H GLY A 5 -4.735 -3.423 7.741 1.00 4.78 H new ATOM 0 HA2 GLY A 5 -2.616 -3.558 6.157 1.00 4.43 H new ATOM 0 HA3 GLY A 5 -3.782 -4.382 5.141 1.00 4.43 H new ATOM 70 N GLY A 6 -5.548 -2.180 5.594 1.00 3.10 N ATOM 71 CA GLY A 6 -6.186 -0.929 5.239 1.00 2.68 C ATOM 72 C GLY A 6 -6.726 -0.929 3.823 1.00 2.10 C ATOM 73 O GLY A 6 -7.845 -0.486 3.579 1.00 2.37 O ATOM 0 H GLY A 6 -6.186 -2.911 5.909 1.00 3.10 H new ATOM 0 HA2 GLY A 6 -7.002 -0.732 5.935 1.00 2.68 H new ATOM 0 HA3 GLY A 6 -5.469 -0.116 5.350 1.00 2.68 H new ATOM 77 N CYS A 7 -5.928 -1.423 2.888 1.00 1.51 N ATOM 78 CA CYS A 7 -6.326 -1.467 1.489 1.00 1.01 C ATOM 79 C CYS A 7 -6.804 -2.876 1.133 1.00 0.75 C ATOM 80 O CYS A 7 -7.248 -3.625 2.005 1.00 0.87 O ATOM 81 CB CYS A 7 -5.148 -1.049 0.600 1.00 0.65 C ATOM 82 SG CYS A 7 -5.604 -0.714 -1.137 1.00 1.05 S ATOM 0 H CYS A 7 -4.999 -1.800 3.074 1.00 1.51 H new ATOM 0 HA CYS A 7 -7.147 -0.770 1.321 1.00 1.01 H new ATOM 0 HB2 CYS A 7 -4.688 -0.156 1.022 1.00 0.65 H new ATOM 0 HB3 CYS A 7 -4.394 -1.836 0.621 1.00 0.65 H new ATOM 87 N VAL A 8 -6.736 -3.226 -0.144 1.00 0.63 N ATOM 88 CA VAL A 8 -7.087 -4.560 -0.595 1.00 0.60 C ATOM 89 C VAL A 8 -6.108 -5.575 -0.006 1.00 0.39 C ATOM 90 O VAL A 8 -4.986 -5.215 0.358 1.00 0.36 O ATOM 91 CB VAL A 8 -7.059 -4.638 -2.139 1.00 0.85 C ATOM 92 CG1 VAL A 8 -7.586 -5.977 -2.632 1.00 1.46 C ATOM 93 CG2 VAL A 8 -7.855 -3.494 -2.751 1.00 1.26 C ATOM 0 H VAL A 8 -6.438 -2.597 -0.889 1.00 0.63 H new ATOM 0 HA VAL A 8 -8.097 -4.789 -0.256 1.00 0.60 H new ATOM 0 HB VAL A 8 -6.021 -4.546 -2.458 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -7.554 -6.002 -3.721 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -6.968 -6.781 -2.232 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -8.615 -6.109 -2.296 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -7.822 -3.568 -3.838 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -8.890 -3.550 -2.415 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -7.424 -2.543 -2.439 1.00 1.26 H new ATOM 103 N ALA A 9 -6.548 -6.821 0.127 1.00 0.42 N ATOM 104 CA ALA A 9 -5.701 -7.884 0.647 1.00 0.42 C ATOM 105 C ALA A 9 -4.366 -7.934 -0.091 1.00 0.38 C ATOM 106 O ALA A 9 -4.321 -7.989 -1.323 1.00 0.84 O ATOM 107 CB ALA A 9 -6.416 -9.221 0.546 1.00 0.66 C ATOM 0 H ALA A 9 -7.492 -7.119 -0.120 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.495 -7.673 1.696 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -5.772 -10.008 0.938 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -7.339 -9.185 1.125 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.651 -9.430 -0.498 1.00 0.66 H new ATOM 113 N GLY A 10 -3.282 -7.913 0.672 1.00 0.32 N ATOM 114 CA GLY A 10 -1.955 -7.894 0.090 1.00 0.28 C ATOM 115 C GLY A 10 -1.397 -6.493 -0.059 1.00 0.22 C ATOM 116 O GLY A 10 -0.329 -6.302 -0.650 1.00 0.32 O ATOM 0 H GLY A 10 -3.299 -7.909 1.692 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.282 -8.483 0.713 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -1.986 -8.373 -0.888 1.00 0.28 H new ATOM 120 N TYR A 11 -2.099 -5.507 0.481 1.00 0.14 N ATOM 121 CA TYR A 11 -1.672 -4.122 0.346 1.00 0.14 C ATOM 122 C TYR A 11 -1.701 -3.374 1.666 1.00 0.21 C ATOM 123 O TYR A 11 -2.685 -3.423 2.406 1.00 0.35 O ATOM 124 CB TYR A 11 -2.551 -3.378 -0.650 1.00 0.20 C ATOM 125 CG TYR A 11 -2.470 -3.931 -2.052 1.00 0.22 C ATOM 126 CD1 TYR A 11 -1.514 -3.465 -2.948 1.00 0.22 C ATOM 127 CD2 TYR A 11 -3.361 -4.905 -2.486 1.00 0.38 C ATOM 128 CE1 TYR A 11 -1.446 -3.957 -4.231 1.00 0.28 C ATOM 129 CE2 TYR A 11 -3.301 -5.401 -3.772 1.00 0.47 C ATOM 130 CZ TYR A 11 -2.299 -4.970 -4.622 1.00 0.38 C ATOM 131 OH TYR A 11 -2.279 -5.408 -5.927 1.00 0.49 O ATOM 0 H TYR A 11 -2.960 -5.638 1.012 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.643 -4.157 -0.011 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.586 -3.419 -0.311 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.261 -2.327 -0.665 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -0.814 -2.705 -2.632 1.00 0.22 H new ATOM 0 HD2 TYR A 11 -4.112 -5.279 -1.806 1.00 0.38 H new ATOM 0 HE1 TYR A 11 -0.728 -3.553 -4.929 1.00 0.28 H new ATOM 0 HE2 TYR A 11 -4.031 -6.120 -4.112 1.00 0.47 H new ATOM 0 HH TYR A 11 -2.937 -6.125 -6.041 1.00 0.49 H new ATOM 141 N MET A 12 -0.609 -2.681 1.939 1.00 0.28 N ATOM 142 CA MET A 12 -0.556 -1.706 3.011 1.00 0.40 C ATOM 143 C MET A 12 -0.618 -0.326 2.375 1.00 0.34 C ATOM 144 O MET A 12 -0.860 -0.216 1.172 1.00 0.41 O ATOM 145 CB MET A 12 0.725 -1.853 3.839 1.00 0.57 C ATOM 146 CG MET A 12 2.006 -1.604 3.056 1.00 1.09 C ATOM 147 SD MET A 12 3.478 -1.625 4.096 1.00 2.12 S ATOM 148 CE MET A 12 3.374 -3.265 4.805 1.00 2.36 C ATOM 0 H MET A 12 0.265 -2.779 1.423 1.00 0.28 H new ATOM 0 HA MET A 12 -1.393 -1.860 3.692 1.00 0.40 H new ATOM 0 HB2 MET A 12 0.684 -1.158 4.677 1.00 0.57 H new ATOM 0 HB3 MET A 12 0.759 -2.858 4.260 1.00 0.57 H new ATOM 0 HG2 MET A 12 2.105 -2.363 2.280 1.00 1.09 H new ATOM 0 HG3 MET A 12 1.937 -0.640 2.552 1.00 1.09 H new ATOM 0 HE1 MET A 12 4.341 -3.761 4.717 1.00 2.36 H new ATOM 0 HE2 MET A 12 3.099 -3.190 5.857 1.00 2.36 H new ATOM 0 HE3 MET A 12 2.619 -3.844 4.273 1.00 2.36 H new ATOM 158 N ARG A 13 -0.390 0.724 3.142 1.00 0.39 N ATOM 159 CA ARG A 13 -0.485 2.067 2.589 1.00 0.33 C ATOM 160 C ARG A 13 0.559 3.003 3.164 1.00 0.26 C ATOM 161 O ARG A 13 0.997 2.842 4.302 1.00 0.34 O ATOM 162 CB ARG A 13 -1.877 2.643 2.826 1.00 0.41 C ATOM 163 CG ARG A 13 -2.926 2.068 1.897 1.00 0.56 C ATOM 164 CD ARG A 13 -4.124 1.528 2.657 1.00 0.78 C ATOM 165 NE ARG A 13 -4.850 2.578 3.369 1.00 1.46 N ATOM 166 CZ ARG A 13 -6.120 2.901 3.123 1.00 2.35 C ATOM 167 NH1 ARG A 13 -6.787 2.287 2.146 1.00 2.82 N ATOM 168 NH2 ARG A 13 -6.722 3.838 3.842 1.00 3.00 N ATOM 0 H ARG A 13 -0.142 0.679 4.130 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.299 1.982 1.518 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -2.171 2.453 3.858 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -1.842 3.725 2.699 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -3.256 2.839 1.201 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.484 1.269 1.302 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.799 1.031 1.960 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -3.789 0.774 3.369 1.00 0.78 H new ATOM 0 HE ARG A 13 -4.356 3.094 4.097 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -6.326 1.570 1.586 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -7.759 2.534 1.958 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -6.214 4.315 4.587 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -7.694 4.082 3.651 1.00 3.00 H new ATOM 182 N THR A 14 0.945 3.980 2.360 1.00 0.20 N ATOM 183 CA THR A 14 1.830 5.042 2.803 1.00 0.24 C ATOM 184 C THR A 14 1.020 6.114 3.534 1.00 0.20 C ATOM 185 O THR A 14 -0.210 6.069 3.523 1.00 0.20 O ATOM 186 CB THR A 14 2.553 5.674 1.601 1.00 0.34 C ATOM 187 OG1 THR A 14 1.595 6.079 0.613 1.00 0.39 O ATOM 188 CG2 THR A 14 3.534 4.693 0.986 1.00 0.50 C ATOM 0 H THR A 14 0.654 4.058 1.385 1.00 0.20 H new ATOM 0 HA THR A 14 2.573 4.620 3.479 1.00 0.24 H new ATOM 0 HB THR A 14 3.105 6.545 1.953 1.00 0.34 H new ATOM 0 HG1 THR A 14 2.033 6.648 -0.054 1.00 0.39 H new ATOM 0 HG21 THR A 14 4.034 5.161 0.138 1.00 0.50 H new ATOM 0 HG22 THR A 14 4.276 4.405 1.731 1.00 0.50 H new ATOM 0 HG23 THR A 14 2.998 3.807 0.647 1.00 0.50 H new ATOM 196 N PRO A 15 1.688 7.096 4.167 1.00 0.30 N ATOM 197 CA PRO A 15 1.013 8.211 4.848 1.00 0.35 C ATOM 198 C PRO A 15 0.065 8.973 3.923 1.00 0.32 C ATOM 199 O PRO A 15 -0.913 9.567 4.373 1.00 0.44 O ATOM 200 CB PRO A 15 2.166 9.118 5.294 1.00 0.50 C ATOM 201 CG PRO A 15 3.347 8.668 4.506 1.00 0.79 C ATOM 202 CD PRO A 15 3.146 7.196 4.289 1.00 0.44 C ATOM 0 HA PRO A 15 0.389 7.860 5.670 1.00 0.35 H new ATOM 0 HB2 PRO A 15 1.940 10.166 5.100 1.00 0.50 H new ATOM 0 HB3 PRO A 15 2.349 9.025 6.365 1.00 0.50 H new ATOM 0 HG2 PRO A 15 3.411 9.200 3.557 1.00 0.79 H new ATOM 0 HG3 PRO A 15 4.275 8.862 5.044 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.655 6.844 3.392 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.526 6.606 5.123 1.00 0.44 H new ATOM 210 N ASP A 16 0.344 8.933 2.626 1.00 0.30 N ATOM 211 CA ASP A 16 -0.482 9.621 1.641 1.00 0.39 C ATOM 212 C ASP A 16 -1.733 8.814 1.332 1.00 0.38 C ATOM 213 O ASP A 16 -2.756 9.361 0.918 1.00 0.58 O ATOM 214 CB ASP A 16 0.306 9.846 0.352 1.00 0.55 C ATOM 215 CG ASP A 16 1.564 10.664 0.555 1.00 1.26 C ATOM 216 OD1 ASP A 16 1.471 11.908 0.586 1.00 1.82 O ATOM 217 OD2 ASP A 16 2.654 10.061 0.647 1.00 1.95 O ATOM 0 H ASP A 16 1.138 8.430 2.231 1.00 0.30 H new ATOM 0 HA ASP A 16 -0.774 10.584 2.059 1.00 0.39 H new ATOM 0 HB2 ASP A 16 0.574 8.880 -0.075 1.00 0.55 H new ATOM 0 HB3 ASP A 16 -0.333 10.349 -0.374 1.00 0.55 H new ATOM 222 N GLY A 17 -1.651 7.511 1.550 1.00 0.28 N ATOM 223 CA GLY A 17 -2.778 6.647 1.260 1.00 0.35 C ATOM 224 C GLY A 17 -2.600 5.852 -0.020 1.00 0.27 C ATOM 225 O GLY A 17 -3.579 5.418 -0.632 1.00 0.38 O ATOM 0 H GLY A 17 -0.828 7.036 1.921 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -2.924 5.958 2.092 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.682 7.251 1.184 1.00 0.35 H new ATOM 229 N ARG A 18 -1.355 5.657 -0.435 1.00 0.20 N ATOM 230 CA ARG A 18 -1.077 4.828 -1.601 1.00 0.23 C ATOM 231 C ARG A 18 -1.107 3.359 -1.229 1.00 0.24 C ATOM 232 O ARG A 18 -0.469 2.949 -0.258 1.00 0.33 O ATOM 233 CB ARG A 18 0.282 5.165 -2.221 1.00 0.37 C ATOM 234 CG ARG A 18 0.224 6.266 -3.271 1.00 0.93 C ATOM 235 CD ARG A 18 -0.110 7.616 -2.662 1.00 1.57 C ATOM 236 NE ARG A 18 -0.297 8.650 -3.674 1.00 2.09 N ATOM 237 CZ ARG A 18 0.312 9.833 -3.645 1.00 3.01 C ATOM 238 NH1 ARG A 18 1.218 10.095 -2.713 1.00 3.52 N ATOM 239 NH2 ARG A 18 0.025 10.745 -4.560 1.00 3.79 N ATOM 0 H ARG A 18 -0.530 6.056 0.012 1.00 0.20 H new ATOM 0 HA ARG A 18 -1.854 5.035 -2.337 1.00 0.23 H new ATOM 0 HB2 ARG A 18 0.967 5.467 -1.429 1.00 0.37 H new ATOM 0 HB3 ARG A 18 0.697 4.265 -2.675 1.00 0.37 H new ATOM 0 HG2 ARG A 18 1.183 6.328 -3.785 1.00 0.93 H new ATOM 0 HG3 ARG A 18 -0.524 6.012 -4.022 1.00 0.93 H new ATOM 0 HD2 ARG A 18 -1.017 7.528 -2.064 1.00 1.57 H new ATOM 0 HD3 ARG A 18 0.690 7.914 -1.985 1.00 1.57 H new ATOM 0 HE ARG A 18 -0.931 8.455 -4.449 1.00 2.09 H new ATOM 0 HH11 ARG A 18 1.450 9.389 -2.015 1.00 3.52 H new ATOM 0 HH12 ARG A 18 1.683 11.003 -2.694 1.00 3.52 H new ATOM 0 HH21 ARG A 18 -0.662 10.541 -5.286 1.00 3.79 H new ATOM 0 HH22 ARG A 18 0.491 11.652 -4.539 1.00 3.79 H new ATOM 253 N CYS A 19 -1.851 2.579 -2.001 1.00 0.31 N ATOM 254 CA CYS A 19 -1.924 1.143 -1.793 1.00 0.36 C ATOM 255 C CYS A 19 -0.694 0.468 -2.358 1.00 0.36 C ATOM 256 O CYS A 19 -0.630 0.111 -3.536 1.00 0.58 O ATOM 257 CB CYS A 19 -3.192 0.571 -2.419 1.00 0.50 C ATOM 258 SG CYS A 19 -4.723 1.062 -1.566 1.00 0.70 S ATOM 0 H CYS A 19 -2.414 2.920 -2.780 1.00 0.31 H new ATOM 0 HA CYS A 19 -1.961 0.950 -0.721 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -3.248 0.892 -3.459 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -3.124 -0.517 -2.424 1.00 0.50 H new ATOM 263 N LYS A 20 0.284 0.344 -1.490 1.00 0.32 N ATOM 264 CA LYS A 20 1.546 -0.269 -1.810 1.00 0.37 C ATOM 265 C LYS A 20 1.558 -1.670 -1.205 1.00 0.28 C ATOM 266 O LYS A 20 1.121 -1.847 -0.070 1.00 0.33 O ATOM 267 CB LYS A 20 2.673 0.624 -1.253 1.00 0.57 C ATOM 268 CG LYS A 20 4.083 0.221 -1.660 1.00 0.95 C ATOM 269 CD LYS A 20 4.589 -0.944 -0.834 1.00 1.22 C ATOM 270 CE LYS A 20 4.687 -0.584 0.640 1.00 1.60 C ATOM 271 NZ LYS A 20 5.230 -1.718 1.436 1.00 2.50 N ATOM 0 H LYS A 20 0.220 0.673 -0.527 1.00 0.32 H new ATOM 0 HA LYS A 20 1.698 -0.365 -2.885 1.00 0.37 H new ATOM 0 HB2 LYS A 20 2.497 1.649 -1.580 1.00 0.57 H new ATOM 0 HB3 LYS A 20 2.612 0.621 -0.165 1.00 0.57 H new ATOM 0 HG2 LYS A 20 4.095 -0.048 -2.716 1.00 0.95 H new ATOM 0 HG3 LYS A 20 4.754 1.071 -1.541 1.00 0.95 H new ATOM 0 HD2 LYS A 20 3.920 -1.796 -0.957 1.00 1.22 H new ATOM 0 HD3 LYS A 20 5.568 -1.252 -1.200 1.00 1.22 H new ATOM 0 HE2 LYS A 20 5.328 0.289 0.762 1.00 1.60 H new ATOM 0 HE3 LYS A 20 3.701 -0.311 1.017 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 4.894 -1.646 2.418 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 4.907 -2.617 1.025 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 6.269 -1.685 1.423 1.00 2.50 H new ATOM 285 N PRO A 21 2.013 -2.679 -1.969 1.00 0.28 N ATOM 286 CA PRO A 21 2.018 -4.082 -1.529 1.00 0.33 C ATOM 287 C PRO A 21 2.484 -4.274 -0.083 1.00 0.37 C ATOM 288 O PRO A 21 3.248 -3.471 0.459 1.00 0.50 O ATOM 289 CB PRO A 21 3.003 -4.733 -2.495 1.00 0.54 C ATOM 290 CG PRO A 21 2.863 -3.948 -3.752 1.00 0.60 C ATOM 291 CD PRO A 21 2.542 -2.535 -3.341 1.00 0.37 C ATOM 0 HA PRO A 21 1.015 -4.508 -1.542 1.00 0.33 H new ATOM 0 HB2 PRO A 21 4.022 -4.691 -2.112 1.00 0.54 H new ATOM 0 HB3 PRO A 21 2.766 -5.785 -2.655 1.00 0.54 H new ATOM 0 HG2 PRO A 21 3.783 -3.983 -4.335 1.00 0.60 H new ATOM 0 HG3 PRO A 21 2.072 -4.359 -4.380 1.00 0.60 H new ATOM 0 HD2 PRO A 21 3.428 -1.901 -3.364 1.00 0.37 H new ATOM 0 HD3 PRO A 21 1.808 -2.081 -4.007 1.00 0.37 H new ATOM 299 N THR A 22 2.000 -5.335 0.546 1.00 0.39 N ATOM 300 CA THR A 22 2.432 -5.692 1.887 1.00 0.50 C ATOM 301 C THR A 22 3.941 -5.900 1.920 1.00 0.71 C ATOM 302 O THR A 22 4.605 -5.644 2.927 1.00 0.94 O ATOM 303 CB THR A 22 1.728 -6.971 2.357 1.00 0.59 C ATOM 304 OG1 THR A 22 1.605 -7.880 1.254 1.00 1.00 O ATOM 305 CG2 THR A 22 0.353 -6.657 2.931 1.00 0.67 C ATOM 0 H THR A 22 1.305 -5.965 0.146 1.00 0.39 H new ATOM 0 HA THR A 22 2.168 -4.874 2.558 1.00 0.50 H new ATOM 0 HB THR A 22 2.326 -7.430 3.145 1.00 0.59 H new ATOM 0 HG1 THR A 22 1.157 -8.699 1.553 1.00 1.00 H new ATOM 0 HG21 THR A 22 -0.125 -7.581 3.257 1.00 0.67 H new ATOM 0 HG22 THR A 22 0.459 -5.984 3.782 1.00 0.67 H new ATOM 0 HG23 THR A 22 -0.261 -6.181 2.166 1.00 0.67 H new ATOM 313 N PHE A 23 4.470 -6.363 0.799 1.00 0.82 N ATOM 314 CA PHE A 23 5.902 -6.508 0.620 1.00 1.08 C ATOM 315 C PHE A 23 6.468 -5.326 -0.156 1.00 1.23 C ATOM 316 O PHE A 23 5.744 -4.394 -0.502 1.00 1.35 O ATOM 317 CB PHE A 23 6.224 -7.825 -0.095 1.00 1.26 C ATOM 318 CG PHE A 23 5.514 -8.009 -1.408 1.00 1.18 C ATOM 319 CD1 PHE A 23 4.221 -8.498 -1.449 1.00 1.11 C ATOM 320 CD2 PHE A 23 6.142 -7.688 -2.602 1.00 1.32 C ATOM 321 CE1 PHE A 23 3.565 -8.665 -2.654 1.00 1.14 C ATOM 322 CE2 PHE A 23 5.493 -7.851 -3.809 1.00 1.30 C ATOM 323 CZ PHE A 23 4.203 -8.359 -3.835 1.00 1.17 C ATOM 0 H PHE A 23 3.918 -6.648 -0.010 1.00 0.82 H new ATOM 0 HA PHE A 23 6.370 -6.527 1.604 1.00 1.08 H new ATOM 0 HB2 PHE A 23 7.299 -7.878 -0.267 1.00 1.26 H new ATOM 0 HB3 PHE A 23 5.965 -8.654 0.563 1.00 1.26 H new ATOM 0 HD1 PHE A 23 3.718 -8.753 -0.528 1.00 1.11 H new ATOM 0 HD2 PHE A 23 7.152 -7.306 -2.587 1.00 1.32 H new ATOM 0 HE1 PHE A 23 2.551 -9.036 -2.669 1.00 1.14 H new ATOM 0 HE2 PHE A 23 5.988 -7.584 -4.731 1.00 1.30 H new ATOM 0 HZ PHE A 23 3.701 -8.514 -4.778 1.00 1.17 H new ATOM 333 N TYR A 24 7.758 -5.367 -0.426 1.00 1.41 N ATOM 334 CA TYR A 24 8.420 -4.287 -1.137 1.00 1.67 C ATOM 335 C TYR A 24 8.147 -4.398 -2.634 1.00 1.95 C ATOM 336 O TYR A 24 8.196 -5.488 -3.204 1.00 2.08 O ATOM 337 CB TYR A 24 9.931 -4.305 -0.858 1.00 1.59 C ATOM 338 CG TYR A 24 10.627 -5.583 -1.279 1.00 1.84 C ATOM 339 CD1 TYR A 24 10.308 -6.796 -0.678 1.00 2.57 C ATOM 340 CD2 TYR A 24 11.592 -5.580 -2.276 1.00 2.15 C ATOM 341 CE1 TYR A 24 10.935 -7.963 -1.060 1.00 3.34 C ATOM 342 CE2 TYR A 24 12.223 -6.742 -2.662 1.00 2.86 C ATOM 343 CZ TYR A 24 11.913 -7.921 -2.046 1.00 3.41 C ATOM 344 OH TYR A 24 12.519 -9.089 -2.435 1.00 4.32 O ATOM 0 H TYR A 24 8.372 -6.138 -0.163 1.00 1.41 H new ATOM 0 HA TYR A 24 8.020 -3.337 -0.781 1.00 1.67 H new ATOM 0 HB2 TYR A 24 10.394 -3.465 -1.376 1.00 1.59 H new ATOM 0 HB3 TYR A 24 10.094 -4.151 0.209 1.00 1.59 H new ATOM 0 HD1 TYR A 24 9.558 -6.824 0.099 1.00 2.57 H new ATOM 0 HD2 TYR A 24 11.853 -4.650 -2.758 1.00 2.15 H new ATOM 0 HE1 TYR A 24 10.668 -8.902 -0.597 1.00 3.34 H new ATOM 0 HE2 TYR A 24 12.961 -6.721 -3.450 1.00 2.86 H new ATOM 0 HH TYR A 24 13.180 -8.898 -3.133 1.00 4.32 H new ATOM 354 N GLN A 25 7.824 -3.271 -3.253 1.00 2.68 N ATOM 355 CA GLN A 25 7.568 -3.233 -4.692 1.00 3.26 C ATOM 356 C GLN A 25 8.766 -3.768 -5.458 1.00 3.08 C ATOM 357 O GLN A 25 9.847 -3.176 -5.435 1.00 3.65 O ATOM 358 CB GLN A 25 7.257 -1.813 -5.175 1.00 4.39 C ATOM 359 CG GLN A 25 6.019 -1.197 -4.548 1.00 5.10 C ATOM 360 CD GLN A 25 5.608 0.092 -5.234 1.00 6.13 C ATOM 361 OE1 GLN A 25 5.065 0.999 -4.605 1.00 6.65 O ATOM 362 NE2 GLN A 25 5.854 0.175 -6.534 1.00 6.72 N ATOM 0 H GLN A 25 7.732 -2.370 -2.784 1.00 2.68 H new ATOM 0 HA GLN A 25 6.697 -3.861 -4.881 1.00 3.26 H new ATOM 0 HB2 GLN A 25 8.114 -1.174 -4.963 1.00 4.39 H new ATOM 0 HB3 GLN A 25 7.132 -1.829 -6.258 1.00 4.39 H new ATOM 0 HG2 GLN A 25 5.196 -1.910 -4.597 1.00 5.10 H new ATOM 0 HG3 GLN A 25 6.208 -1.000 -3.493 1.00 5.10 H new ATOM 0 HE21 GLN A 25 6.307 -0.600 -7.018 1.00 6.72 H new ATOM 0 HE22 GLN A 25 5.591 1.014 -7.050 1.00 6.72 H new ATOM 371 N LEU A 26 8.578 -4.893 -6.120 1.00 2.72 N ATOM 372 CA LEU A 26 9.646 -5.516 -6.867 1.00 2.83 C ATOM 373 C LEU A 26 9.203 -5.779 -8.300 1.00 3.33 C ATOM 374 O LEU A 26 8.018 -5.978 -8.569 1.00 3.57 O ATOM 375 CB LEU A 26 10.100 -6.814 -6.169 1.00 2.98 C ATOM 376 CG LEU A 26 9.010 -7.867 -5.909 1.00 3.33 C ATOM 377 CD1 LEU A 26 8.825 -8.770 -7.121 1.00 3.90 C ATOM 378 CD2 LEU A 26 9.353 -8.692 -4.674 1.00 3.89 C ATOM 0 H LEU A 26 7.690 -5.394 -6.154 1.00 2.72 H new ATOM 0 HA LEU A 26 10.500 -4.839 -6.900 1.00 2.83 H new ATOM 0 HB2 LEU A 26 10.881 -7.273 -6.775 1.00 2.98 H new ATOM 0 HB3 LEU A 26 10.553 -6.548 -5.214 1.00 2.98 H new ATOM 0 HG LEU A 26 8.069 -7.346 -5.730 1.00 3.33 H new ATOM 0 HD11 LEU A 26 8.049 -9.506 -6.911 1.00 3.90 H new ATOM 0 HD12 LEU A 26 8.532 -8.169 -7.982 1.00 3.90 H new ATOM 0 HD13 LEU A 26 9.762 -9.283 -7.339 1.00 3.90 H new ATOM 0 HD21 LEU A 26 8.572 -9.433 -4.503 1.00 3.89 H new ATOM 0 HD22 LEU A 26 10.306 -9.198 -4.828 1.00 3.89 H new ATOM 0 HD23 LEU A 26 9.426 -8.036 -3.807 1.00 3.89 H new ATOM 390 N ILE A 27 10.153 -5.745 -9.217 1.00 3.98 N ATOM 391 CA ILE A 27 9.884 -6.052 -10.613 1.00 4.73 C ATOM 392 C ILE A 27 10.656 -7.301 -10.989 1.00 4.88 C ATOM 393 O ILE A 27 10.103 -8.401 -11.059 1.00 5.15 O ATOM 394 CB ILE A 27 10.301 -4.898 -11.550 1.00 5.72 C ATOM 395 CG1 ILE A 27 9.713 -3.574 -11.056 1.00 5.95 C ATOM 396 CG2 ILE A 27 9.853 -5.179 -12.981 1.00 6.48 C ATOM 397 CD1 ILE A 27 10.218 -2.367 -11.812 1.00 6.81 C ATOM 0 H ILE A 27 11.125 -5.506 -9.019 1.00 3.98 H new ATOM 0 HA ILE A 27 8.811 -6.202 -10.730 1.00 4.73 H new ATOM 0 HB ILE A 27 11.388 -4.822 -11.540 1.00 5.72 H new ATOM 0 HG12 ILE A 27 8.627 -3.615 -11.139 1.00 5.95 H new ATOM 0 HG13 ILE A 27 9.948 -3.454 -9.998 1.00 5.95 H new ATOM 0 HG21 ILE A 27 10.156 -4.354 -13.626 1.00 6.48 H new ATOM 0 HG22 ILE A 27 10.314 -6.102 -13.332 1.00 6.48 H new ATOM 0 HG23 ILE A 27 8.768 -5.282 -13.009 1.00 6.48 H new ATOM 0 HD11 ILE A 27 9.758 -1.465 -11.407 1.00 6.81 H new ATOM 0 HD12 ILE A 27 11.301 -2.300 -11.709 1.00 6.81 H new ATOM 0 HD13 ILE A 27 9.959 -2.464 -12.866 1.00 6.81 H new ATOM 409 N THR A 28 11.946 -7.118 -11.218 1.00 5.10 N ATOM 410 CA THR A 28 12.878 -8.212 -11.392 1.00 5.52 C ATOM 411 C THR A 28 14.284 -7.706 -11.074 1.00 5.88 C ATOM 412 O THR A 28 14.673 -7.749 -9.892 1.00 6.04 O ATOM 413 CB THR A 28 12.849 -8.792 -12.823 1.00 6.36 C ATOM 414 OG1 THR A 28 11.498 -8.880 -13.298 1.00 6.83 O ATOM 415 CG2 THR A 28 13.477 -10.176 -12.851 1.00 6.76 C ATOM 416 OXT THR A 28 14.966 -7.209 -12.000 1.00 6.36 O ATOM 0 H THR A 28 12.376 -6.196 -11.288 1.00 5.10 H new ATOM 0 HA THR A 28 12.587 -9.016 -10.716 1.00 5.52 H new ATOM 0 HB THR A 28 13.419 -8.125 -13.469 1.00 6.36 H new ATOM 0 HG1 THR A 28 10.892 -9.009 -12.539 1.00 6.83 H new ATOM 0 HG21 THR A 28 13.447 -10.568 -13.867 1.00 6.76 H new ATOM 0 HG22 THR A 28 14.512 -10.113 -12.516 1.00 6.76 H new ATOM 0 HG23 THR A 28 12.922 -10.841 -12.189 1.00 6.76 H new TER 424 THR A 28