USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 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 Set 1.1: A 24 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 25 GLN : amide:sc= -0.0265 K(o=-0.027,f=-1.2) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0.845 K(o=0.84,f=-0.054) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -168:sc= -0.0818 (180deg=-0.403) USER MOD Single : A 14 THR OG1 : rot 113:sc= 1.37 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0266 USER MOD Single : A 28 THR OG1 : rot 5:sc= 0.403 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 5.720 14.837 2.362 1.00 10.97 N ATOM 2 CA GLU A 1 5.139 14.624 1.014 1.00 10.49 C ATOM 3 C GLU A 1 4.962 13.132 0.733 1.00 9.37 C ATOM 4 O GLU A 1 3.846 12.609 0.752 1.00 9.20 O ATOM 5 CB GLU A 1 6.043 15.247 -0.055 1.00 11.09 C ATOM 6 CG GLU A 1 5.564 15.006 -1.477 1.00 11.64 C ATOM 7 CD GLU A 1 6.630 15.299 -2.503 1.00 11.98 C ATOM 8 OE1 GLU A 1 7.549 14.470 -2.660 1.00 12.27 O ATOM 9 OE2 GLU A 1 6.554 16.355 -3.163 1.00 12.12 O ATOM 0 H1 GLU A 1 5.833 15.856 2.534 1.00 10.97 H new ATOM 0 H2 GLU A 1 5.087 14.432 3.081 1.00 10.97 H new ATOM 0 H3 GLU A 1 6.649 14.372 2.417 1.00 10.97 H new ATOM 0 HA GLU A 1 4.161 15.105 0.983 1.00 10.49 H new ATOM 0 HB2 GLU A 1 6.110 16.321 0.119 1.00 11.09 H new ATOM 0 HB3 GLU A 1 7.050 14.843 0.053 1.00 11.09 H new ATOM 0 HG2 GLU A 1 5.242 13.969 -1.578 1.00 11.64 H new ATOM 0 HG3 GLU A 1 4.693 15.631 -1.674 1.00 11.64 H new ATOM 18 N ASN A 2 6.071 12.446 0.483 1.00 8.78 N ATOM 19 CA ASN A 2 6.033 11.028 0.160 1.00 7.79 C ATOM 20 C ASN A 2 6.458 10.198 1.363 1.00 7.65 C ATOM 21 O ASN A 2 7.369 10.574 2.103 1.00 8.01 O ATOM 22 CB ASN A 2 6.928 10.710 -1.055 1.00 7.44 C ATOM 23 CG ASN A 2 8.377 11.112 -0.856 1.00 7.71 C ATOM 24 OD1 ASN A 2 9.179 10.334 -0.345 1.00 8.08 O ATOM 25 ND2 ASN A 2 8.733 12.321 -1.276 1.00 7.83 N ATOM 0 H ASN A 2 7.007 12.850 0.498 1.00 8.78 H new ATOM 0 HA ASN A 2 5.007 10.769 -0.100 1.00 7.79 H new ATOM 0 HB2 ASN A 2 6.880 9.641 -1.262 1.00 7.44 H new ATOM 0 HB3 ASN A 2 6.533 11.223 -1.932 1.00 7.44 H new ATOM 0 HD21 ASN A 2 9.700 12.630 -1.179 1.00 7.83 H new ATOM 0 HD22 ASN A 2 8.039 12.940 -1.696 1.00 7.83 H new ATOM 32 N PHE A 3 5.770 9.094 1.575 1.00 7.41 N ATOM 33 CA PHE A 3 6.107 8.179 2.652 1.00 7.58 C ATOM 34 C PHE A 3 7.084 7.139 2.136 1.00 7.13 C ATOM 35 O PHE A 3 7.121 6.866 0.936 1.00 7.38 O ATOM 36 CB PHE A 3 4.842 7.507 3.200 1.00 7.90 C ATOM 37 CG PHE A 3 5.078 6.647 4.418 1.00 7.64 C ATOM 38 CD1 PHE A 3 5.296 7.224 5.661 1.00 7.93 C ATOM 39 CD2 PHE A 3 5.089 5.260 4.319 1.00 7.41 C ATOM 40 CE1 PHE A 3 5.509 6.437 6.780 1.00 8.05 C ATOM 41 CE2 PHE A 3 5.300 4.472 5.435 1.00 7.55 C ATOM 42 CZ PHE A 3 5.517 5.060 6.666 1.00 7.90 C ATOM 0 H PHE A 3 4.969 8.806 1.013 1.00 7.41 H new ATOM 0 HA PHE A 3 6.572 8.735 3.467 1.00 7.58 H new ATOM 0 HB2 PHE A 3 4.113 8.278 3.449 1.00 7.90 H new ATOM 0 HB3 PHE A 3 4.401 6.893 2.415 1.00 7.90 H new ATOM 0 HD1 PHE A 3 5.300 8.300 5.757 1.00 7.93 H new ATOM 0 HD2 PHE A 3 4.931 4.793 3.358 1.00 7.41 H new ATOM 0 HE1 PHE A 3 5.669 6.900 7.743 1.00 8.05 H new ATOM 0 HE2 PHE A 3 5.295 3.396 5.344 1.00 7.55 H new ATOM 0 HZ PHE A 3 5.692 4.445 7.537 1.00 7.90 H new ATOM 52 N SER A 4 7.877 6.562 3.029 1.00 6.78 N ATOM 53 CA SER A 4 8.870 5.582 2.625 1.00 6.66 C ATOM 54 C SER A 4 8.201 4.238 2.326 1.00 5.87 C ATOM 55 O SER A 4 8.228 3.316 3.139 1.00 6.04 O ATOM 56 CB SER A 4 9.953 5.418 3.698 1.00 7.24 C ATOM 57 OG SER A 4 11.038 4.639 3.223 1.00 7.87 O ATOM 0 H SER A 4 7.851 6.755 4.030 1.00 6.78 H new ATOM 0 HA SER A 4 9.351 5.942 1.716 1.00 6.66 H new ATOM 0 HB2 SER A 4 10.315 6.399 4.005 1.00 7.24 H new ATOM 0 HB3 SER A 4 9.523 4.946 4.582 1.00 7.24 H new ATOM 0 HG SER A 4 11.713 4.553 3.929 1.00 7.87 H new ATOM 63 N GLY A 5 7.550 4.168 1.170 1.00 5.33 N ATOM 64 CA GLY A 5 6.936 2.934 0.722 1.00 4.84 C ATOM 65 C GLY A 5 7.517 2.485 -0.605 1.00 4.13 C ATOM 66 O GLY A 5 7.499 1.302 -0.936 1.00 4.49 O ATOM 0 H GLY A 5 7.437 4.954 0.530 1.00 5.33 H new ATOM 0 HA2 GLY A 5 7.087 2.156 1.471 1.00 4.84 H new ATOM 0 HA3 GLY A 5 5.860 3.075 0.622 1.00 4.84 H new ATOM 70 N GLY A 6 8.019 3.452 -1.374 1.00 3.56 N ATOM 71 CA GLY A 6 8.664 3.156 -2.642 1.00 3.26 C ATOM 72 C GLY A 6 7.675 2.893 -3.760 1.00 2.41 C ATOM 73 O GLY A 6 8.059 2.486 -4.855 1.00 2.70 O ATOM 0 H GLY A 6 7.989 4.444 -1.137 1.00 3.56 H new ATOM 0 HA2 GLY A 6 9.306 3.991 -2.921 1.00 3.26 H new ATOM 0 HA3 GLY A 6 9.308 2.285 -2.521 1.00 3.26 H new ATOM 77 N CYS A 7 6.404 3.119 -3.489 1.00 1.63 N ATOM 78 CA CYS A 7 5.380 2.964 -4.504 1.00 0.88 C ATOM 79 C CYS A 7 4.672 4.298 -4.702 1.00 0.58 C ATOM 80 O CYS A 7 4.927 5.252 -3.966 1.00 0.75 O ATOM 81 CB CYS A 7 4.387 1.872 -4.094 1.00 0.51 C ATOM 82 SG CYS A 7 3.482 1.119 -5.489 1.00 1.33 S ATOM 0 H CYS A 7 6.056 3.410 -2.575 1.00 1.63 H new ATOM 0 HA CYS A 7 5.837 2.661 -5.446 1.00 0.88 H new ATOM 0 HB2 CYS A 7 4.926 1.089 -3.560 1.00 0.51 H new ATOM 0 HB3 CYS A 7 3.666 2.296 -3.395 1.00 0.51 H new ATOM 87 N VAL A 8 3.787 4.367 -5.683 1.00 0.59 N ATOM 88 CA VAL A 8 3.129 5.619 -6.027 1.00 0.57 C ATOM 89 C VAL A 8 2.066 6.006 -4.996 1.00 0.57 C ATOM 90 O VAL A 8 1.584 5.160 -4.238 1.00 0.65 O ATOM 91 CB VAL A 8 2.500 5.547 -7.431 1.00 0.88 C ATOM 92 CG1 VAL A 8 3.579 5.316 -8.479 1.00 1.16 C ATOM 93 CG2 VAL A 8 1.444 4.455 -7.501 1.00 0.96 C ATOM 0 H VAL A 8 3.507 3.571 -6.256 1.00 0.59 H new ATOM 0 HA VAL A 8 3.898 6.392 -6.025 1.00 0.57 H new ATOM 0 HB VAL A 8 2.011 6.499 -7.636 1.00 0.88 H new ATOM 0 HG11 VAL A 8 3.122 5.267 -9.467 1.00 1.16 H new ATOM 0 HG12 VAL A 8 4.295 6.137 -8.451 1.00 1.16 H new ATOM 0 HG13 VAL A 8 4.094 4.378 -8.271 1.00 1.16 H new ATOM 0 HG21 VAL A 8 1.016 4.426 -8.503 1.00 0.96 H new ATOM 0 HG22 VAL A 8 1.901 3.492 -7.274 1.00 0.96 H new ATOM 0 HG23 VAL A 8 0.657 4.663 -6.776 1.00 0.96 H new ATOM 103 N ALA A 9 1.710 7.292 -4.973 1.00 0.73 N ATOM 104 CA ALA A 9 0.745 7.815 -4.010 1.00 0.90 C ATOM 105 C ALA A 9 -0.597 7.105 -4.136 1.00 0.93 C ATOM 106 O ALA A 9 -1.254 7.163 -5.178 1.00 1.91 O ATOM 107 CB ALA A 9 0.577 9.316 -4.188 1.00 1.18 C ATOM 0 H ALA A 9 2.080 7.993 -5.616 1.00 0.73 H new ATOM 0 HA ALA A 9 1.130 7.625 -3.008 1.00 0.90 H new ATOM 0 HB1 ALA A 9 -0.146 9.690 -3.463 1.00 1.18 H new ATOM 0 HB2 ALA A 9 1.536 9.810 -4.033 1.00 1.18 H new ATOM 0 HB3 ALA A 9 0.220 9.525 -5.196 1.00 1.18 H new ATOM 113 N GLY A 10 -0.997 6.447 -3.060 1.00 0.53 N ATOM 114 CA GLY A 10 -2.202 5.644 -3.079 1.00 0.42 C ATOM 115 C GLY A 10 -1.891 4.193 -2.797 1.00 0.35 C ATOM 116 O GLY A 10 -2.771 3.405 -2.440 1.00 0.46 O ATOM 0 H GLY A 10 -0.505 6.455 -2.167 1.00 0.53 H new ATOM 0 HA2 GLY A 10 -2.905 6.020 -2.336 1.00 0.42 H new ATOM 0 HA3 GLY A 10 -2.687 5.733 -4.051 1.00 0.42 H new ATOM 120 N TYR A 11 -0.627 3.842 -2.955 1.00 0.31 N ATOM 121 CA TYR A 11 -0.172 2.499 -2.687 1.00 0.30 C ATOM 122 C TYR A 11 0.589 2.441 -1.370 1.00 0.38 C ATOM 123 O TYR A 11 1.458 3.269 -1.097 1.00 0.60 O ATOM 124 CB TYR A 11 0.716 2.000 -3.824 1.00 0.31 C ATOM 125 CG TYR A 11 -0.027 1.302 -4.939 1.00 0.26 C ATOM 126 CD1 TYR A 11 -0.763 2.034 -5.860 1.00 0.46 C ATOM 127 CD2 TYR A 11 -0.002 -0.079 -5.069 1.00 0.31 C ATOM 128 CE1 TYR A 11 -1.451 1.416 -6.880 1.00 0.51 C ATOM 129 CE2 TYR A 11 -0.694 -0.712 -6.090 1.00 0.35 C ATOM 130 CZ TYR A 11 -1.378 -0.008 -6.989 1.00 0.38 C ATOM 131 OH TYR A 11 -2.104 -0.577 -8.014 1.00 0.50 O ATOM 0 H TYR A 11 0.105 4.479 -3.271 1.00 0.31 H new ATOM 0 HA TYR A 11 -1.047 1.853 -2.612 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.260 2.847 -4.242 1.00 0.31 H new ATOM 0 HB3 TYR A 11 1.458 1.315 -3.414 1.00 0.31 H new ATOM 0 HD1 TYR A 11 -0.797 3.110 -5.775 1.00 0.46 H new ATOM 0 HD2 TYR A 11 0.565 -0.670 -4.365 1.00 0.31 H new ATOM 0 HE1 TYR A 11 -2.033 1.994 -7.582 1.00 0.51 H new ATOM 0 HE2 TYR A 11 -0.678 -1.790 -6.157 1.00 0.35 H new ATOM 0 HH TYR A 11 -1.984 -1.550 -7.999 1.00 0.50 H new ATOM 141 N MET A 12 0.248 1.454 -0.570 1.00 0.41 N ATOM 142 CA MET A 12 0.913 1.201 0.697 1.00 0.48 C ATOM 143 C MET A 12 1.843 0.008 0.521 1.00 0.45 C ATOM 144 O MET A 12 1.579 -0.856 -0.316 1.00 0.59 O ATOM 145 CB MET A 12 -0.127 0.917 1.787 1.00 0.57 C ATOM 146 CG MET A 12 -1.053 -0.241 1.442 1.00 0.63 C ATOM 147 SD MET A 12 -2.446 -0.401 2.575 1.00 1.00 S ATOM 148 CE MET A 12 -1.597 -0.549 4.148 1.00 1.75 C ATOM 0 H MET A 12 -0.504 0.797 -0.779 1.00 0.41 H new ATOM 0 HA MET A 12 1.490 2.074 1.001 1.00 0.48 H new ATOM 0 HB2 MET A 12 0.387 0.697 2.723 1.00 0.57 H new ATOM 0 HB3 MET A 12 -0.723 1.814 1.954 1.00 0.57 H new ATOM 0 HG2 MET A 12 -1.431 -0.105 0.429 1.00 0.63 H new ATOM 0 HG3 MET A 12 -0.481 -1.169 1.447 1.00 0.63 H new ATOM 0 HE1 MET A 12 -2.304 -0.866 4.915 1.00 1.75 H new ATOM 0 HE2 MET A 12 -0.799 -1.287 4.063 1.00 1.75 H new ATOM 0 HE3 MET A 12 -1.171 0.416 4.424 1.00 1.75 H new ATOM 158 N ARG A 13 2.914 -0.050 1.292 1.00 0.52 N ATOM 159 CA ARG A 13 3.915 -1.098 1.106 1.00 0.53 C ATOM 160 C ARG A 13 3.436 -2.409 1.727 1.00 0.52 C ATOM 161 O ARG A 13 2.621 -2.412 2.648 1.00 0.83 O ATOM 162 CB ARG A 13 5.262 -0.698 1.724 1.00 0.72 C ATOM 163 CG ARG A 13 6.456 -1.327 1.015 1.00 1.27 C ATOM 164 CD ARG A 13 7.660 -1.474 1.930 1.00 1.36 C ATOM 165 NE ARG A 13 7.471 -2.577 2.872 1.00 1.42 N ATOM 166 CZ ARG A 13 8.301 -2.855 3.873 1.00 2.00 C ATOM 167 NH1 ARG A 13 9.387 -2.122 4.060 1.00 2.38 N ATOM 168 NH2 ARG A 13 8.059 -3.893 4.666 1.00 2.51 N ATOM 0 H ARG A 13 3.117 0.606 2.046 1.00 0.52 H new ATOM 0 HA ARG A 13 4.054 -1.235 0.034 1.00 0.53 H new ATOM 0 HB2 ARG A 13 5.360 0.387 1.695 1.00 0.72 H new ATOM 0 HB3 ARG A 13 5.275 -0.991 2.774 1.00 0.72 H new ATOM 0 HG2 ARG A 13 6.173 -2.307 0.631 1.00 1.27 H new ATOM 0 HG3 ARG A 13 6.729 -0.715 0.155 1.00 1.27 H new ATOM 0 HD2 ARG A 13 8.555 -1.650 1.334 1.00 1.36 H new ATOM 0 HD3 ARG A 13 7.820 -0.546 2.479 1.00 1.36 H new ATOM 0 HE ARG A 13 6.650 -3.171 2.753 1.00 1.42 H new ATOM 0 HH11 ARG A 13 9.589 -1.341 3.435 1.00 2.38 H new ATOM 0 HH12 ARG A 13 10.022 -2.338 4.829 1.00 2.38 H new ATOM 0 HH21 ARG A 13 7.237 -4.476 4.507 1.00 2.51 H new ATOM 0 HH22 ARG A 13 8.695 -4.107 5.434 1.00 2.51 H new ATOM 182 N THR A 14 3.921 -3.523 1.200 1.00 0.37 N ATOM 183 CA THR A 14 3.591 -4.823 1.745 1.00 0.48 C ATOM 184 C THR A 14 4.782 -5.374 2.528 1.00 0.43 C ATOM 185 O THR A 14 5.902 -4.874 2.383 1.00 0.39 O ATOM 186 CB THR A 14 3.197 -5.812 0.628 1.00 0.64 C ATOM 187 OG1 THR A 14 4.340 -6.169 -0.156 1.00 0.67 O ATOM 188 CG2 THR A 14 2.131 -5.208 -0.273 1.00 0.80 C ATOM 0 H THR A 14 4.545 -3.549 0.394 1.00 0.37 H new ATOM 0 HA THR A 14 2.737 -4.705 2.412 1.00 0.48 H new ATOM 0 HB THR A 14 2.796 -6.708 1.101 1.00 0.64 H new ATOM 0 HG1 THR A 14 4.552 -7.115 -0.013 1.00 0.67 H new ATOM 0 HG21 THR A 14 1.868 -5.922 -1.054 1.00 0.80 H new ATOM 0 HG22 THR A 14 1.246 -4.973 0.318 1.00 0.80 H new ATOM 0 HG23 THR A 14 2.515 -4.296 -0.730 1.00 0.80 H new ATOM 196 N PRO A 15 4.570 -6.407 3.363 1.00 0.58 N ATOM 197 CA PRO A 15 5.646 -7.018 4.153 1.00 0.62 C ATOM 198 C PRO A 15 6.718 -7.660 3.275 1.00 0.64 C ATOM 199 O PRO A 15 7.837 -7.911 3.725 1.00 0.83 O ATOM 200 CB PRO A 15 4.926 -8.086 4.985 1.00 0.81 C ATOM 201 CG PRO A 15 3.661 -8.362 4.245 1.00 1.15 C ATOM 202 CD PRO A 15 3.268 -7.063 3.609 1.00 0.81 C ATOM 0 HA PRO A 15 6.174 -6.279 4.755 1.00 0.62 H new ATOM 0 HB2 PRO A 15 5.532 -8.987 5.081 1.00 0.81 H new ATOM 0 HB3 PRO A 15 4.723 -7.729 5.995 1.00 0.81 H new ATOM 0 HG2 PRO A 15 3.809 -9.137 3.493 1.00 1.15 H new ATOM 0 HG3 PRO A 15 2.883 -8.718 4.920 1.00 1.15 H new ATOM 0 HD2 PRO A 15 2.713 -7.218 2.684 1.00 0.81 H new ATOM 0 HD3 PRO A 15 2.634 -6.468 4.266 1.00 0.81 H new ATOM 210 N ASP A 16 6.364 -7.916 2.023 1.00 0.61 N ATOM 211 CA ASP A 16 7.281 -8.529 1.069 1.00 0.75 C ATOM 212 C ASP A 16 8.243 -7.488 0.525 1.00 0.71 C ATOM 213 O ASP A 16 9.404 -7.782 0.255 1.00 0.95 O ATOM 214 CB ASP A 16 6.520 -9.129 -0.113 1.00 0.90 C ATOM 215 CG ASP A 16 5.136 -9.604 0.255 1.00 1.42 C ATOM 216 OD1 ASP A 16 4.221 -8.755 0.303 1.00 2.10 O ATOM 217 OD2 ASP A 16 4.963 -10.812 0.507 1.00 1.81 O ATOM 0 H ASP A 16 5.441 -7.707 1.641 1.00 0.61 H new ATOM 0 HA ASP A 16 7.824 -9.315 1.595 1.00 0.75 H new ATOM 0 HB2 ASP A 16 6.443 -8.384 -0.905 1.00 0.90 H new ATOM 0 HB3 ASP A 16 7.090 -9.966 -0.517 1.00 0.90 H new ATOM 222 N GLY A 17 7.750 -6.264 0.381 1.00 0.52 N ATOM 223 CA GLY A 17 8.534 -5.220 -0.251 1.00 0.62 C ATOM 224 C GLY A 17 7.846 -4.660 -1.480 1.00 0.56 C ATOM 225 O GLY A 17 8.378 -3.776 -2.149 1.00 0.86 O ATOM 0 H GLY A 17 6.822 -5.976 0.690 1.00 0.52 H new ATOM 0 HA2 GLY A 17 8.711 -4.416 0.464 1.00 0.62 H new ATOM 0 HA3 GLY A 17 9.509 -5.618 -0.531 1.00 0.62 H new ATOM 229 N ARG A 18 6.664 -5.184 -1.778 1.00 0.45 N ATOM 230 CA ARG A 18 5.848 -4.681 -2.877 1.00 0.49 C ATOM 231 C ARG A 18 4.892 -3.616 -2.357 1.00 0.38 C ATOM 232 O ARG A 18 5.066 -3.108 -1.251 1.00 0.50 O ATOM 233 CB ARG A 18 5.052 -5.822 -3.522 1.00 0.72 C ATOM 234 CG ARG A 18 5.914 -6.832 -4.258 1.00 1.54 C ATOM 235 CD ARG A 18 5.070 -7.911 -4.917 1.00 2.10 C ATOM 236 NE ARG A 18 5.878 -8.797 -5.747 1.00 2.61 N ATOM 237 CZ ARG A 18 5.393 -9.819 -6.451 1.00 3.23 C ATOM 238 NH1 ARG A 18 4.103 -10.132 -6.387 1.00 3.54 N ATOM 239 NH2 ARG A 18 6.211 -10.543 -7.201 1.00 3.91 N ATOM 0 H ARG A 18 6.246 -5.963 -1.270 1.00 0.45 H new ATOM 0 HA ARG A 18 6.504 -4.246 -3.631 1.00 0.49 H new ATOM 0 HB2 ARG A 18 4.484 -6.339 -2.748 1.00 0.72 H new ATOM 0 HB3 ARG A 18 4.329 -5.399 -4.219 1.00 0.72 H new ATOM 0 HG2 ARG A 18 6.509 -6.321 -5.015 1.00 1.54 H new ATOM 0 HG3 ARG A 18 6.614 -7.292 -3.560 1.00 1.54 H new ATOM 0 HD2 ARG A 18 4.562 -8.495 -4.149 1.00 2.10 H new ATOM 0 HD3 ARG A 18 4.296 -7.445 -5.528 1.00 2.10 H new ATOM 0 HE ARG A 18 6.882 -8.623 -5.792 1.00 2.61 H new ATOM 0 HH11 ARG A 18 3.475 -9.588 -5.795 1.00 3.54 H new ATOM 0 HH12 ARG A 18 3.741 -10.916 -6.930 1.00 3.54 H new ATOM 0 HH21 ARG A 18 7.205 -10.316 -7.237 1.00 3.91 H new ATOM 0 HH22 ARG A 18 5.847 -11.327 -7.743 1.00 3.91 H new ATOM 253 N CYS A 19 3.879 -3.286 -3.139 1.00 0.33 N ATOM 254 CA CYS A 19 2.888 -2.309 -2.711 1.00 0.36 C ATOM 255 C CYS A 19 1.480 -2.720 -3.126 1.00 0.39 C ATOM 256 O CYS A 19 1.274 -3.311 -4.185 1.00 0.56 O ATOM 257 CB CYS A 19 3.233 -0.922 -3.261 1.00 0.51 C ATOM 258 SG CYS A 19 3.524 -0.868 -5.061 1.00 0.57 S ATOM 0 H CYS A 19 3.720 -3.676 -4.068 1.00 0.33 H new ATOM 0 HA CYS A 19 2.909 -2.268 -1.622 1.00 0.36 H new ATOM 0 HB2 CYS A 19 2.421 -0.237 -3.017 1.00 0.51 H new ATOM 0 HB3 CYS A 19 4.124 -0.555 -2.751 1.00 0.51 H new ATOM 263 N LYS A 20 0.521 -2.414 -2.271 1.00 0.36 N ATOM 264 CA LYS A 20 -0.876 -2.681 -2.541 1.00 0.44 C ATOM 265 C LYS A 20 -1.649 -1.385 -2.360 1.00 0.37 C ATOM 266 O LYS A 20 -1.286 -0.565 -1.526 1.00 0.34 O ATOM 267 CB LYS A 20 -1.427 -3.768 -1.605 1.00 0.58 C ATOM 268 CG LYS A 20 -1.346 -3.414 -0.126 1.00 1.13 C ATOM 269 CD LYS A 20 -2.234 -4.324 0.710 1.00 1.45 C ATOM 270 CE LYS A 20 -2.183 -3.965 2.187 1.00 2.03 C ATOM 271 NZ LYS A 20 -0.904 -4.377 2.825 1.00 2.73 N ATOM 0 H LYS A 20 0.692 -1.972 -1.368 1.00 0.36 H new ATOM 0 HA LYS A 20 -0.985 -3.049 -3.561 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -2.468 -3.963 -1.865 1.00 0.58 H new ATOM 0 HB3 LYS A 20 -0.877 -4.693 -1.777 1.00 0.58 H new ATOM 0 HG2 LYS A 20 -0.314 -3.497 0.214 1.00 1.13 H new ATOM 0 HG3 LYS A 20 -1.646 -2.376 0.019 1.00 1.13 H new ATOM 0 HD2 LYS A 20 -3.262 -4.254 0.355 1.00 1.45 H new ATOM 0 HD3 LYS A 20 -1.920 -5.359 0.577 1.00 1.45 H new ATOM 0 HE2 LYS A 20 -2.313 -2.889 2.302 1.00 2.03 H new ATOM 0 HE3 LYS A 20 -3.015 -4.444 2.704 1.00 2.03 H new ATOM 0 HZ1 LYS A 20 -0.916 -4.111 3.830 1.00 2.73 H new ATOM 0 HZ2 LYS A 20 -0.790 -5.407 2.740 1.00 2.73 H new ATOM 0 HZ3 LYS A 20 -0.110 -3.901 2.351 1.00 2.73 H new ATOM 285 N PRO A 21 -2.698 -1.163 -3.133 1.00 0.42 N ATOM 286 CA PRO A 21 -3.412 0.102 -3.097 1.00 0.42 C ATOM 287 C PRO A 21 -4.417 0.181 -1.953 1.00 0.36 C ATOM 288 O PRO A 21 -5.359 -0.607 -1.864 1.00 0.36 O ATOM 289 CB PRO A 21 -4.088 0.123 -4.450 1.00 0.53 C ATOM 290 CG PRO A 21 -4.392 -1.309 -4.738 1.00 0.57 C ATOM 291 CD PRO A 21 -3.283 -2.106 -4.105 1.00 0.53 C ATOM 0 HA PRO A 21 -2.760 0.956 -2.918 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -4.996 0.725 -4.431 1.00 0.53 H new ATOM 0 HB3 PRO A 21 -3.437 0.552 -5.212 1.00 0.53 H new ATOM 0 HG2 PRO A 21 -5.360 -1.593 -4.326 1.00 0.57 H new ATOM 0 HG3 PRO A 21 -4.438 -1.489 -5.812 1.00 0.57 H new ATOM 0 HD2 PRO A 21 -3.661 -3.004 -3.616 1.00 0.53 H new ATOM 0 HD3 PRO A 21 -2.549 -2.430 -4.843 1.00 0.53 H new ATOM 299 N THR A 22 -4.229 1.166 -1.088 1.00 0.42 N ATOM 300 CA THR A 22 -5.036 1.298 0.120 1.00 0.47 C ATOM 301 C THR A 22 -6.458 1.777 -0.210 1.00 0.38 C ATOM 302 O THR A 22 -7.265 2.031 0.690 1.00 0.42 O ATOM 303 CB THR A 22 -4.363 2.269 1.124 1.00 0.70 C ATOM 304 OG1 THR A 22 -5.068 2.286 2.373 1.00 1.58 O ATOM 305 CG2 THR A 22 -4.294 3.679 0.558 1.00 1.11 C ATOM 0 H THR A 22 -3.520 1.891 -1.200 1.00 0.42 H new ATOM 0 HA THR A 22 -5.108 0.312 0.580 1.00 0.47 H new ATOM 0 HB THR A 22 -3.349 1.909 1.296 1.00 0.70 H new ATOM 0 HG1 THR A 22 -4.624 2.904 2.991 1.00 1.58 H new ATOM 0 HG21 THR A 22 -3.818 4.339 1.283 1.00 1.11 H new ATOM 0 HG22 THR A 22 -3.713 3.673 -0.364 1.00 1.11 H new ATOM 0 HG23 THR A 22 -5.302 4.037 0.349 1.00 1.11 H new ATOM 313 N PHE A 23 -6.773 1.855 -1.498 1.00 0.36 N ATOM 314 CA PHE A 23 -8.076 2.335 -1.927 1.00 0.43 C ATOM 315 C PHE A 23 -9.146 1.330 -1.528 1.00 0.34 C ATOM 316 O PHE A 23 -10.248 1.696 -1.129 1.00 0.43 O ATOM 317 CB PHE A 23 -8.096 2.604 -3.446 1.00 0.58 C ATOM 318 CG PHE A 23 -8.450 1.414 -4.300 1.00 0.59 C ATOM 319 CD1 PHE A 23 -7.515 0.429 -4.573 1.00 0.58 C ATOM 320 CD2 PHE A 23 -9.718 1.297 -4.845 1.00 0.73 C ATOM 321 CE1 PHE A 23 -7.844 -0.664 -5.353 1.00 0.70 C ATOM 322 CE2 PHE A 23 -10.053 0.207 -5.625 1.00 0.83 C ATOM 323 CZ PHE A 23 -9.112 -0.769 -5.887 1.00 0.81 C ATOM 0 H PHE A 23 -6.145 1.593 -2.258 1.00 0.36 H new ATOM 0 HA PHE A 23 -8.285 3.283 -1.431 1.00 0.43 H new ATOM 0 HB2 PHE A 23 -8.810 3.403 -3.649 1.00 0.58 H new ATOM 0 HB3 PHE A 23 -7.114 2.969 -3.748 1.00 0.58 H new ATOM 0 HD1 PHE A 23 -6.516 0.516 -4.171 1.00 0.58 H new ATOM 0 HD2 PHE A 23 -10.453 2.066 -4.658 1.00 0.73 H new ATOM 0 HE1 PHE A 23 -7.111 -1.434 -5.544 1.00 0.70 H new ATOM 0 HE2 PHE A 23 -11.050 0.118 -6.030 1.00 0.83 H new ATOM 0 HZ PHE A 23 -9.368 -1.614 -6.509 1.00 0.81 H new ATOM 333 N TYR A 24 -8.797 0.056 -1.577 1.00 0.32 N ATOM 334 CA TYR A 24 -9.741 -0.978 -1.219 1.00 0.47 C ATOM 335 C TYR A 24 -9.802 -1.113 0.299 1.00 0.45 C ATOM 336 O TYR A 24 -10.730 -1.699 0.848 1.00 0.65 O ATOM 337 CB TYR A 24 -9.390 -2.298 -1.917 1.00 0.90 C ATOM 338 CG TYR A 24 -8.738 -3.338 -1.042 1.00 0.58 C ATOM 339 CD1 TYR A 24 -9.514 -4.199 -0.284 1.00 1.31 C ATOM 340 CD2 TYR A 24 -7.360 -3.475 -0.997 1.00 0.70 C ATOM 341 CE1 TYR A 24 -8.935 -5.168 0.508 1.00 2.25 C ATOM 342 CE2 TYR A 24 -6.769 -4.440 -0.207 1.00 1.56 C ATOM 343 CZ TYR A 24 -7.561 -5.287 0.543 1.00 2.37 C ATOM 344 OH TYR A 24 -6.975 -6.254 1.328 1.00 3.35 O ATOM 0 H TYR A 24 -7.876 -0.281 -1.858 1.00 0.32 H new ATOM 0 HA TYR A 24 -10.737 -0.702 -1.565 1.00 0.47 H new ATOM 0 HB2 TYR A 24 -10.302 -2.721 -2.337 1.00 0.90 H new ATOM 0 HB3 TYR A 24 -8.725 -2.082 -2.753 1.00 0.90 H new ATOM 0 HD1 TYR A 24 -10.590 -4.110 -0.314 1.00 1.31 H new ATOM 0 HD2 TYR A 24 -6.740 -2.818 -1.588 1.00 0.70 H new ATOM 0 HE1 TYR A 24 -9.553 -5.829 1.097 1.00 2.25 H new ATOM 0 HE2 TYR A 24 -5.693 -4.532 -0.175 1.00 1.56 H new ATOM 0 HH TYR A 24 -6.001 -6.203 1.237 1.00 3.35 H new ATOM 354 N GLN A 25 -8.841 -0.497 0.973 1.00 0.43 N ATOM 355 CA GLN A 25 -8.808 -0.503 2.426 1.00 0.67 C ATOM 356 C GLN A 25 -9.822 0.490 2.967 1.00 0.70 C ATOM 357 O GLN A 25 -10.441 0.261 4.008 1.00 0.96 O ATOM 358 CB GLN A 25 -7.413 -0.140 2.937 1.00 0.79 C ATOM 359 CG GLN A 25 -6.355 -1.198 2.661 1.00 0.91 C ATOM 360 CD GLN A 25 -6.555 -2.440 3.504 1.00 1.32 C ATOM 361 OE1 GLN A 25 -7.080 -2.372 4.614 1.00 1.87 O ATOM 362 NE2 GLN A 25 -6.122 -3.580 2.997 1.00 2.12 N ATOM 0 H GLN A 25 -8.074 0.013 0.535 1.00 0.43 H new ATOM 0 HA GLN A 25 -9.057 -1.506 2.773 1.00 0.67 H new ATOM 0 HB2 GLN A 25 -7.102 0.798 2.477 1.00 0.79 H new ATOM 0 HB3 GLN A 25 -7.465 0.034 4.012 1.00 0.79 H new ATOM 0 HG2 GLN A 25 -6.381 -1.469 1.606 1.00 0.91 H new ATOM 0 HG3 GLN A 25 -5.367 -0.782 2.859 1.00 0.91 H new ATOM 0 HE21 GLN A 25 -5.692 -3.596 2.072 1.00 2.12 H new ATOM 0 HE22 GLN A 25 -6.218 -4.444 3.530 1.00 2.12 H new ATOM 371 N LEU A 26 -10.001 1.589 2.247 1.00 0.59 N ATOM 372 CA LEU A 26 -10.983 2.587 2.640 1.00 0.83 C ATOM 373 C LEU A 26 -12.397 2.203 2.199 1.00 0.81 C ATOM 374 O LEU A 26 -13.363 2.526 2.888 1.00 1.07 O ATOM 375 CB LEU A 26 -10.595 3.974 2.101 1.00 1.04 C ATOM 376 CG LEU A 26 -10.270 4.058 0.607 1.00 0.91 C ATOM 377 CD1 LEU A 26 -11.478 4.550 -0.179 1.00 1.57 C ATOM 378 CD2 LEU A 26 -9.069 4.963 0.367 1.00 1.17 C ATOM 0 H LEU A 26 -9.484 1.810 1.396 1.00 0.59 H new ATOM 0 HA LEU A 26 -10.987 2.629 3.729 1.00 0.83 H new ATOM 0 HB2 LEU A 26 -11.413 4.663 2.312 1.00 1.04 H new ATOM 0 HB3 LEU A 26 -9.728 4.327 2.659 1.00 1.04 H new ATOM 0 HG LEU A 26 -10.018 3.057 0.257 1.00 0.91 H new ATOM 0 HD11 LEU A 26 -11.226 4.603 -1.238 1.00 1.57 H new ATOM 0 HD12 LEU A 26 -12.310 3.860 -0.038 1.00 1.57 H new ATOM 0 HD13 LEU A 26 -11.764 5.540 0.175 1.00 1.57 H new ATOM 0 HD21 LEU A 26 -8.855 5.009 -0.701 1.00 1.17 H new ATOM 0 HD22 LEU A 26 -9.289 5.965 0.736 1.00 1.17 H new ATOM 0 HD23 LEU A 26 -8.202 4.564 0.894 1.00 1.17 H new ATOM 390 N ILE A 27 -12.527 1.507 1.067 1.00 0.57 N ATOM 391 CA ILE A 27 -13.857 1.179 0.540 1.00 0.65 C ATOM 392 C ILE A 27 -14.501 -0.023 1.233 1.00 0.74 C ATOM 393 O ILE A 27 -15.615 0.084 1.743 1.00 1.01 O ATOM 394 CB ILE A 27 -13.851 0.947 -0.984 1.00 0.69 C ATOM 395 CG1 ILE A 27 -12.728 0.003 -1.398 1.00 0.97 C ATOM 396 CG2 ILE A 27 -13.760 2.273 -1.725 1.00 1.53 C ATOM 397 CD1 ILE A 27 -12.580 -0.138 -2.892 1.00 1.59 C ATOM 0 H ILE A 27 -11.746 1.165 0.506 1.00 0.57 H new ATOM 0 HA ILE A 27 -14.461 2.060 0.758 1.00 0.65 H new ATOM 0 HB ILE A 27 -14.792 0.469 -1.257 1.00 0.69 H new ATOM 0 HG12 ILE A 27 -11.788 0.364 -0.980 1.00 0.97 H new ATOM 0 HG13 ILE A 27 -12.912 -0.980 -0.965 1.00 0.97 H new ATOM 0 HG21 ILE A 27 -13.757 2.090 -2.800 1.00 1.53 H new ATOM 0 HG22 ILE A 27 -14.617 2.895 -1.465 1.00 1.53 H new ATOM 0 HG23 ILE A 27 -12.841 2.786 -1.442 1.00 1.53 H new ATOM 0 HD11 ILE A 27 -11.763 -0.824 -3.113 1.00 1.59 H new ATOM 0 HD12 ILE A 27 -13.506 -0.528 -3.314 1.00 1.59 H new ATOM 0 HD13 ILE A 27 -12.364 0.837 -3.330 1.00 1.59 H new ATOM 409 N THR A 28 -13.828 -1.162 1.257 1.00 0.76 N ATOM 410 CA THR A 28 -14.425 -2.354 1.831 1.00 1.06 C ATOM 411 C THR A 28 -14.099 -2.479 3.314 1.00 1.57 C ATOM 412 O THR A 28 -14.949 -2.085 4.143 1.00 2.06 O ATOM 413 CB THR A 28 -13.995 -3.630 1.076 1.00 1.31 C ATOM 414 OG1 THR A 28 -12.583 -3.638 0.858 1.00 2.14 O ATOM 415 CG2 THR A 28 -14.711 -3.740 -0.260 1.00 1.54 C ATOM 416 OXT THR A 28 -12.991 -2.951 3.646 1.00 2.21 O ATOM 0 H THR A 28 -12.884 -1.285 0.892 1.00 0.76 H new ATOM 0 HA THR A 28 -15.505 -2.250 1.725 1.00 1.06 H new ATOM 0 HB THR A 28 -14.267 -4.485 1.695 1.00 1.31 H new ATOM 0 HG1 THR A 28 -12.179 -2.864 1.303 1.00 2.14 H new ATOM 0 HG21 THR A 28 -14.390 -4.648 -0.771 1.00 1.54 H new ATOM 0 HG22 THR A 28 -15.788 -3.779 -0.094 1.00 1.54 H new ATOM 0 HG23 THR A 28 -14.470 -2.873 -0.875 1.00 1.54 H new TER 424 THR A 28