USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 224 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.0169 X(o=-0.017,f=-0.37) USER MOD Single : A 7 ASN : amide:sc= -0.21 K(o=-0.21,f=-1.8!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 16:sc= 0.877 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 10:sc= -0.0179! USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 26 SER OG : rot 56:sc= -0.143 USER MOD Single : A 32 SER OG : rot 180:sc= -0.0354 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.325 7.868 1.744 1.00 0.00 N ATOM 2 CA ASP A 1 -11.382 6.893 1.116 1.00 0.00 C ATOM 3 C ASP A 1 -10.062 6.862 1.892 1.00 0.00 C ATOM 4 O ASP A 1 -9.536 7.886 2.281 1.00 0.00 O ATOM 5 CB ASP A 1 -11.155 7.407 -0.307 1.00 0.00 C ATOM 6 CG ASP A 1 -10.912 6.221 -1.242 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.428 5.207 -0.767 1.00 0.00 O ATOM 8 OD2 ASP A 1 -11.211 6.349 -2.417 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.217 7.881 1.210 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.514 7.585 2.727 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.901 8.818 1.733 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.780 5.878 1.119 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.021 7.977 -0.642 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -10.300 8.083 -0.329 1.00 0.00 H new ATOM 15 N HIS A 2 -9.523 5.696 2.119 1.00 0.00 N ATOM 16 CA HIS A 2 -8.238 5.602 2.872 1.00 0.00 C ATOM 17 C HIS A 2 -7.051 5.816 1.930 1.00 0.00 C ATOM 18 O HIS A 2 -7.136 5.579 0.742 1.00 0.00 O ATOM 19 CB HIS A 2 -8.216 4.184 3.445 1.00 0.00 C ATOM 20 CG HIS A 2 -7.985 4.246 4.930 1.00 0.00 C ATOM 21 ND1 HIS A 2 -6.935 4.961 5.486 1.00 0.00 N ATOM 22 CD2 HIS A 2 -8.659 3.686 5.987 1.00 0.00 C ATOM 23 CE1 HIS A 2 -7.007 4.814 6.822 1.00 0.00 C ATOM 24 NE2 HIS A 2 -8.041 4.047 7.180 1.00 0.00 N ATOM 0 H HIS A 2 -9.915 4.804 1.817 1.00 0.00 H new ATOM 0 HA HIS A 2 -8.164 6.360 3.652 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -9.159 3.680 3.234 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -7.429 3.600 2.968 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -9.536 3.060 5.905 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -6.314 5.261 7.519 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -8.318 3.783 8.125 1.00 0.00 H new ATOM 32 N VAL A 3 -5.940 6.255 2.456 1.00 0.00 N ATOM 33 CA VAL A 3 -4.738 6.476 1.597 1.00 0.00 C ATOM 34 C VAL A 3 -3.631 5.501 2.010 1.00 0.00 C ATOM 35 O VAL A 3 -3.024 5.642 3.052 1.00 0.00 O ATOM 36 CB VAL A 3 -4.308 7.926 1.855 1.00 0.00 C ATOM 37 CG1 VAL A 3 -3.451 8.420 0.687 1.00 0.00 C ATOM 38 CG2 VAL A 3 -5.547 8.820 1.980 1.00 0.00 C ATOM 0 H VAL A 3 -5.811 6.471 3.445 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.945 6.308 0.540 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.733 7.969 2.780 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.145 9.450 0.870 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.566 7.790 0.593 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.030 8.372 -0.235 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.236 9.849 2.163 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.124 8.774 1.056 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.163 8.474 2.810 1.00 0.00 H new ATOM 48 N CYS A 4 -3.378 4.504 1.208 1.00 0.00 N ATOM 49 CA CYS A 4 -2.327 3.508 1.562 1.00 0.00 C ATOM 50 C CYS A 4 -0.926 4.095 1.362 1.00 0.00 C ATOM 51 O CYS A 4 -0.476 4.286 0.250 1.00 0.00 O ATOM 52 CB CYS A 4 -2.558 2.338 0.607 1.00 0.00 C ATOM 53 SG CYS A 4 -3.280 0.951 1.519 1.00 0.00 S ATOM 0 H CYS A 4 -3.854 4.336 0.322 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.388 3.207 2.608 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.222 2.641 -0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.616 2.036 0.150 1.00 0.00 H new ATOM 58 N ASP A 5 -0.235 4.369 2.438 1.00 0.00 N ATOM 59 CA ASP A 5 1.147 4.932 2.337 1.00 0.00 C ATOM 60 C ASP A 5 1.266 5.894 1.151 1.00 0.00 C ATOM 61 O ASP A 5 2.203 5.827 0.381 1.00 0.00 O ATOM 62 CB ASP A 5 2.049 3.715 2.128 1.00 0.00 C ATOM 63 CG ASP A 5 2.431 3.124 3.485 1.00 0.00 C ATOM 64 OD1 ASP A 5 3.171 3.774 4.206 1.00 0.00 O ATOM 65 OD2 ASP A 5 1.978 2.030 3.783 1.00 0.00 O ATOM 0 H ASP A 5 -0.571 4.226 3.390 1.00 0.00 H new ATOM 0 HA ASP A 5 1.417 5.505 3.224 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.534 2.967 1.526 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.946 4.004 1.580 1.00 0.00 H new ATOM 70 N ASP A 6 0.329 6.788 0.996 1.00 0.00 N ATOM 71 CA ASP A 6 0.404 7.747 -0.143 1.00 0.00 C ATOM 72 C ASP A 6 0.556 6.988 -1.463 1.00 0.00 C ATOM 73 O ASP A 6 0.593 5.773 -1.492 1.00 0.00 O ATOM 74 CB ASP A 6 1.648 8.591 0.138 1.00 0.00 C ATOM 75 CG ASP A 6 1.489 9.971 -0.503 1.00 0.00 C ATOM 76 OD1 ASP A 6 0.736 10.768 0.033 1.00 0.00 O ATOM 77 OD2 ASP A 6 2.121 10.208 -1.519 1.00 0.00 O ATOM 0 H ASP A 6 -0.482 6.896 1.605 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.494 8.359 -0.232 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.795 8.693 1.213 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.534 8.095 -0.259 1.00 0.00 H new ATOM 82 N ASN A 7 0.645 7.693 -2.557 1.00 0.00 N ATOM 83 CA ASN A 7 0.794 7.013 -3.875 1.00 0.00 C ATOM 84 C ASN A 7 -0.478 6.235 -4.214 1.00 0.00 C ATOM 85 O ASN A 7 -1.128 6.488 -5.209 1.00 0.00 O ATOM 86 CB ASN A 7 1.976 6.058 -3.700 1.00 0.00 C ATOM 87 CG ASN A 7 2.687 5.873 -5.041 1.00 0.00 C ATOM 88 OD1 ASN A 7 2.728 6.778 -5.851 1.00 0.00 O ATOM 89 ND2 ASN A 7 3.253 4.728 -5.314 1.00 0.00 N ATOM 0 H ASN A 7 0.621 8.712 -2.595 1.00 0.00 H new ATOM 0 HA ASN A 7 0.960 7.721 -4.687 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.671 6.455 -2.960 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.627 5.096 -3.326 1.00 0.00 H new ATOM 0 HD21 ASN A 7 3.729 4.594 -6.206 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.219 3.968 -4.635 1.00 0.00 H new ATOM 96 N PHE A 8 -0.840 5.288 -3.393 1.00 0.00 N ATOM 97 CA PHE A 8 -2.070 4.495 -3.670 1.00 0.00 C ATOM 98 C PHE A 8 -3.155 4.824 -2.643 1.00 0.00 C ATOM 99 O PHE A 8 -2.884 5.367 -1.590 1.00 0.00 O ATOM 100 CB PHE A 8 -1.636 3.036 -3.540 1.00 0.00 C ATOM 101 CG PHE A 8 -2.526 2.169 -4.398 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.804 1.814 -3.947 1.00 0.00 C ATOM 103 CD2 PHE A 8 -2.075 1.720 -5.646 1.00 0.00 C ATOM 104 CE1 PHE A 8 -4.629 1.012 -4.744 1.00 0.00 C ATOM 105 CE2 PHE A 8 -2.902 0.918 -6.442 1.00 0.00 C ATOM 106 CZ PHE A 8 -4.179 0.564 -5.991 1.00 0.00 C ATOM 0 H PHE A 8 -0.338 5.030 -2.544 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.488 4.712 -4.653 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.596 2.926 -3.848 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.695 2.719 -2.499 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.152 2.159 -2.985 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.090 1.992 -5.994 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -5.614 0.739 -4.396 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.554 0.572 -7.404 1.00 0.00 H new ATOM 0 HZ PHE A 8 -4.817 -0.055 -6.605 1.00 0.00 H new ATOM 116 N SER A 9 -4.384 4.500 -2.939 1.00 0.00 N ATOM 117 CA SER A 9 -5.485 4.793 -1.978 1.00 0.00 C ATOM 118 C SER A 9 -6.487 3.638 -1.959 1.00 0.00 C ATOM 119 O SER A 9 -6.739 3.004 -2.966 1.00 0.00 O ATOM 120 CB SER A 9 -6.145 6.067 -2.503 1.00 0.00 C ATOM 121 OG SER A 9 -5.986 6.132 -3.914 1.00 0.00 O ATOM 0 H SER A 9 -4.673 4.045 -3.805 1.00 0.00 H new ATOM 0 HA SER A 9 -5.121 4.916 -0.958 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.204 6.075 -2.244 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.696 6.943 -2.034 1.00 0.00 H new ATOM 0 HG SER A 9 -6.410 6.948 -4.254 1.00 0.00 H new ATOM 127 N CYS A 10 -7.063 3.360 -0.824 1.00 0.00 N ATOM 128 CA CYS A 10 -8.048 2.246 -0.740 1.00 0.00 C ATOM 129 C CYS A 10 -9.249 2.668 0.109 1.00 0.00 C ATOM 130 O CYS A 10 -9.143 3.547 0.941 1.00 0.00 O ATOM 131 CB CYS A 10 -7.292 1.096 -0.075 1.00 0.00 C ATOM 132 SG CYS A 10 -5.758 0.780 -0.982 1.00 0.00 S ATOM 0 H CYS A 10 -6.894 3.857 0.051 1.00 0.00 H new ATOM 0 HA CYS A 10 -8.437 1.962 -1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.069 1.345 0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.911 0.199 -0.062 1.00 0.00 H new ATOM 137 N PRO A 11 -10.355 2.024 -0.135 1.00 0.00 N ATOM 138 CA PRO A 11 -11.599 2.332 0.612 1.00 0.00 C ATOM 139 C PRO A 11 -11.500 1.828 2.055 1.00 0.00 C ATOM 140 O PRO A 11 -11.091 2.546 2.946 1.00 0.00 O ATOM 141 CB PRO A 11 -12.677 1.578 -0.162 1.00 0.00 C ATOM 142 CG PRO A 11 -11.952 0.469 -0.857 1.00 0.00 C ATOM 143 CD PRO A 11 -10.552 0.955 -1.122 1.00 0.00 C ATOM 0 HA PRO A 11 -11.803 3.400 0.683 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.444 1.189 0.507 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.179 2.230 -0.877 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -11.938 -0.429 -0.239 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.452 0.207 -1.789 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.821 0.156 -0.996 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.445 1.327 -2.141 1.00 0.00 H new ATOM 151 N ALA A 12 -11.872 0.600 2.294 1.00 0.00 N ATOM 152 CA ALA A 12 -11.799 0.056 3.680 1.00 0.00 C ATOM 153 C ALA A 12 -11.756 -1.474 3.643 1.00 0.00 C ATOM 154 O ALA A 12 -11.042 -2.104 4.396 1.00 0.00 O ATOM 155 CB ALA A 12 -13.078 0.537 4.364 1.00 0.00 C ATOM 0 H ALA A 12 -12.223 -0.050 1.590 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.905 0.389 4.208 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -13.099 0.176 5.392 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -13.104 1.627 4.361 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -13.945 0.152 3.827 1.00 0.00 H new ATOM 161 N GLY A 13 -12.517 -2.073 2.770 1.00 0.00 N ATOM 162 CA GLY A 13 -12.525 -3.560 2.684 1.00 0.00 C ATOM 163 C GLY A 13 -11.196 -4.050 2.109 1.00 0.00 C ATOM 164 O GLY A 13 -10.932 -5.235 2.057 1.00 0.00 O ATOM 0 H GLY A 13 -13.134 -1.597 2.112 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -12.685 -3.990 3.673 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -13.350 -3.893 2.054 1.00 0.00 H new ATOM 168 N SER A 14 -10.354 -3.151 1.674 1.00 0.00 N ATOM 169 CA SER A 14 -9.043 -3.575 1.103 1.00 0.00 C ATOM 170 C SER A 14 -7.894 -3.109 2.000 1.00 0.00 C ATOM 171 O SER A 14 -8.069 -2.281 2.872 1.00 0.00 O ATOM 172 CB SER A 14 -8.966 -2.894 -0.262 1.00 0.00 C ATOM 173 OG SER A 14 -9.991 -3.404 -1.101 1.00 0.00 O ATOM 0 H SER A 14 -10.517 -2.144 1.689 1.00 0.00 H new ATOM 0 HA SER A 14 -8.962 -4.659 1.024 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.076 -1.815 -0.149 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.990 -3.070 -0.714 1.00 0.00 H new ATOM 0 HG SER A 14 -9.944 -2.967 -1.977 1.00 0.00 H new ATOM 179 N THR A 15 -6.720 -3.634 1.790 1.00 0.00 N ATOM 180 CA THR A 15 -5.556 -3.225 2.625 1.00 0.00 C ATOM 181 C THR A 15 -4.254 -3.464 1.853 1.00 0.00 C ATOM 182 O THR A 15 -4.149 -4.379 1.061 1.00 0.00 O ATOM 183 CB THR A 15 -5.623 -4.120 3.867 1.00 0.00 C ATOM 184 OG1 THR A 15 -6.593 -3.604 4.770 1.00 0.00 O ATOM 185 CG2 THR A 15 -4.258 -4.155 4.557 1.00 0.00 C ATOM 0 H THR A 15 -6.515 -4.331 1.074 1.00 0.00 H new ATOM 0 HA THR A 15 -5.582 -2.168 2.889 1.00 0.00 H new ATOM 0 HB THR A 15 -5.901 -5.130 3.566 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.163 -2.958 4.303 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.312 -4.793 5.439 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.512 -4.551 3.868 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.976 -3.146 4.856 1.00 0.00 H new ATOM 193 N CYS A 16 -3.261 -2.650 2.080 1.00 0.00 N ATOM 194 CA CYS A 16 -1.969 -2.835 1.359 1.00 0.00 C ATOM 195 C CYS A 16 -0.868 -3.238 2.344 1.00 0.00 C ATOM 196 O CYS A 16 -1.053 -3.199 3.544 1.00 0.00 O ATOM 197 CB CYS A 16 -1.662 -1.474 0.732 1.00 0.00 C ATOM 198 SG CYS A 16 -1.693 -0.196 2.011 1.00 0.00 S ATOM 0 H CYS A 16 -3.287 -1.866 2.732 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.025 -3.622 0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.685 -1.497 0.250 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.394 -1.246 -0.042 1.00 0.00 H new ATOM 203 N SER A 17 0.272 -3.630 1.847 1.00 0.00 N ATOM 204 CA SER A 17 1.376 -4.042 2.760 1.00 0.00 C ATOM 205 C SER A 17 2.585 -3.117 2.596 1.00 0.00 C ATOM 206 O SER A 17 3.373 -2.948 3.505 1.00 0.00 O ATOM 207 CB SER A 17 1.728 -5.465 2.333 1.00 0.00 C ATOM 208 OG SER A 17 2.321 -6.151 3.428 1.00 0.00 O ATOM 0 H SER A 17 0.487 -3.683 0.851 1.00 0.00 H new ATOM 0 HA SER A 17 1.083 -3.988 3.808 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.832 -5.990 2.002 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.415 -5.444 1.487 1.00 0.00 H new ATOM 0 HG SER A 17 2.547 -7.065 3.158 1.00 0.00 H new ATOM 214 N SER A 18 2.741 -2.521 1.445 1.00 0.00 N ATOM 215 CA SER A 18 3.905 -1.611 1.233 1.00 0.00 C ATOM 216 C SER A 18 5.213 -2.370 1.472 1.00 0.00 C ATOM 217 O SER A 18 5.507 -2.785 2.575 1.00 0.00 O ATOM 218 CB SER A 18 3.734 -0.505 2.274 1.00 0.00 C ATOM 219 OG SER A 18 3.027 0.582 1.692 1.00 0.00 O ATOM 0 H SER A 18 2.116 -2.623 0.645 1.00 0.00 H new ATOM 0 HA SER A 18 3.944 -1.215 0.218 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.191 -0.885 3.140 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.709 -0.171 2.630 1.00 0.00 H new ATOM 0 HG SER A 18 2.681 0.315 0.815 1.00 0.00 H new ATOM 225 N ALA A 19 6.002 -2.561 0.448 1.00 0.00 N ATOM 226 CA ALA A 19 7.285 -3.298 0.632 1.00 0.00 C ATOM 227 C ALA A 19 8.299 -2.896 -0.442 1.00 0.00 C ATOM 228 O ALA A 19 8.065 -2.001 -1.231 1.00 0.00 O ATOM 229 CB ALA A 19 6.915 -4.773 0.486 1.00 0.00 C ATOM 0 H ALA A 19 5.815 -2.241 -0.502 1.00 0.00 H new ATOM 0 HA ALA A 19 7.746 -3.080 1.595 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.808 -5.386 0.609 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.183 -5.042 1.248 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.490 -4.945 -0.503 1.00 0.00 H new ATOM 235 N PHE A 20 9.427 -3.554 -0.474 1.00 0.00 N ATOM 236 CA PHE A 20 10.464 -3.215 -1.493 1.00 0.00 C ATOM 237 C PHE A 20 11.294 -4.458 -1.828 1.00 0.00 C ATOM 238 O PHE A 20 11.308 -4.923 -2.951 1.00 0.00 O ATOM 239 CB PHE A 20 11.348 -2.148 -0.839 1.00 0.00 C ATOM 240 CG PHE A 20 10.500 -1.211 -0.009 1.00 0.00 C ATOM 241 CD1 PHE A 20 9.900 -0.094 -0.604 1.00 0.00 C ATOM 242 CD2 PHE A 20 10.311 -1.464 1.354 1.00 0.00 C ATOM 243 CE1 PHE A 20 9.112 0.768 0.166 1.00 0.00 C ATOM 244 CE2 PHE A 20 9.523 -0.601 2.124 1.00 0.00 C ATOM 245 CZ PHE A 20 8.923 0.515 1.530 1.00 0.00 C ATOM 0 H PHE A 20 9.676 -4.312 0.162 1.00 0.00 H new ATOM 0 HA PHE A 20 10.021 -2.858 -2.423 1.00 0.00 H new ATOM 0 HB2 PHE A 20 12.101 -2.623 -0.210 1.00 0.00 H new ATOM 0 HB3 PHE A 20 11.881 -1.586 -1.606 1.00 0.00 H new ATOM 0 HD1 PHE A 20 10.046 0.102 -1.656 1.00 0.00 H new ATOM 0 HD2 PHE A 20 10.773 -2.326 1.812 1.00 0.00 H new ATOM 0 HE1 PHE A 20 8.649 1.629 -0.292 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.378 -0.796 3.176 1.00 0.00 H new ATOM 0 HZ PHE A 20 8.314 1.181 2.124 1.00 0.00 H new ATOM 255 N GLY A 21 11.987 -4.996 -0.862 1.00 0.00 N ATOM 256 CA GLY A 21 12.818 -6.206 -1.121 1.00 0.00 C ATOM 257 C GLY A 21 14.143 -6.087 -0.366 1.00 0.00 C ATOM 258 O GLY A 21 14.270 -5.322 0.568 1.00 0.00 O ATOM 0 H GLY A 21 12.014 -4.649 0.097 1.00 0.00 H new ATOM 0 HA2 GLY A 21 12.285 -7.101 -0.802 1.00 0.00 H new ATOM 0 HA3 GLY A 21 13.004 -6.310 -2.190 1.00 0.00 H new ATOM 262 N PHE A 22 15.132 -6.841 -0.763 1.00 0.00 N ATOM 263 CA PHE A 22 16.448 -6.770 -0.066 1.00 0.00 C ATOM 264 C PHE A 22 17.030 -5.356 -0.176 1.00 0.00 C ATOM 265 O PHE A 22 17.913 -4.980 0.568 1.00 0.00 O ATOM 266 CB PHE A 22 17.338 -7.784 -0.789 1.00 0.00 C ATOM 267 CG PHE A 22 17.765 -7.227 -2.128 1.00 0.00 C ATOM 268 CD1 PHE A 22 16.906 -7.317 -3.229 1.00 0.00 C ATOM 269 CD2 PHE A 22 19.021 -6.624 -2.265 1.00 0.00 C ATOM 270 CE1 PHE A 22 17.304 -6.803 -4.469 1.00 0.00 C ATOM 271 CE2 PHE A 22 19.418 -6.110 -3.506 1.00 0.00 C ATOM 272 CZ PHE A 22 18.559 -6.199 -4.608 1.00 0.00 C ATOM 0 H PHE A 22 15.086 -7.502 -1.538 1.00 0.00 H new ATOM 0 HA PHE A 22 16.366 -6.993 0.998 1.00 0.00 H new ATOM 0 HB2 PHE A 22 18.215 -8.010 -0.182 1.00 0.00 H new ATOM 0 HB3 PHE A 22 16.798 -8.720 -0.930 1.00 0.00 H new ATOM 0 HD1 PHE A 22 15.937 -7.782 -3.122 1.00 0.00 H new ATOM 0 HD2 PHE A 22 19.683 -6.555 -1.415 1.00 0.00 H new ATOM 0 HE1 PHE A 22 16.642 -6.873 -5.319 1.00 0.00 H new ATOM 0 HE2 PHE A 22 20.387 -5.645 -3.613 1.00 0.00 H new ATOM 0 HZ PHE A 22 18.865 -5.802 -5.565 1.00 0.00 H new ATOM 282 N ARG A 23 16.540 -4.571 -1.097 1.00 0.00 N ATOM 283 CA ARG A 23 17.066 -3.183 -1.248 1.00 0.00 C ATOM 284 C ARG A 23 16.382 -2.248 -0.247 1.00 0.00 C ATOM 285 O ARG A 23 17.018 -1.436 0.394 1.00 0.00 O ATOM 286 CB ARG A 23 16.721 -2.778 -2.683 1.00 0.00 C ATOM 287 CG ARG A 23 18.013 -2.596 -3.482 1.00 0.00 C ATOM 288 CD ARG A 23 17.685 -2.480 -4.971 1.00 0.00 C ATOM 289 NE ARG A 23 18.917 -2.941 -5.668 1.00 0.00 N ATOM 290 CZ ARG A 23 19.426 -2.227 -6.635 1.00 0.00 C ATOM 291 NH1 ARG A 23 19.930 -1.050 -6.383 1.00 0.00 N ATOM 292 NH2 ARG A 23 19.434 -2.692 -7.855 1.00 0.00 N ATOM 0 H ARG A 23 15.800 -4.829 -1.750 1.00 0.00 H new ATOM 0 HA ARG A 23 18.138 -3.126 -1.057 1.00 0.00 H new ATOM 0 HB2 ARG A 23 16.097 -3.541 -3.148 1.00 0.00 H new ATOM 0 HB3 ARG A 23 16.146 -1.852 -2.683 1.00 0.00 H new ATOM 0 HG2 ARG A 23 18.538 -1.702 -3.145 1.00 0.00 H new ATOM 0 HG3 ARG A 23 18.680 -3.441 -3.311 1.00 0.00 H new ATOM 0 HD2 ARG A 23 16.826 -3.097 -5.236 1.00 0.00 H new ATOM 0 HD3 ARG A 23 17.437 -1.454 -5.243 1.00 0.00 H new ATOM 0 HE ARG A 23 19.363 -3.815 -5.390 1.00 0.00 H new ATOM 0 HH11 ARG A 23 19.926 -0.687 -5.430 1.00 0.00 H new ATOM 0 HH12 ARG A 23 20.328 -0.493 -7.139 1.00 0.00 H new ATOM 0 HH21 ARG A 23 19.043 -3.613 -8.052 1.00 0.00 H new ATOM 0 HH22 ARG A 23 19.832 -2.134 -8.611 1.00 0.00 H new ATOM 306 N ASN A 24 15.089 -2.359 -0.107 1.00 0.00 N ATOM 307 CA ASN A 24 14.362 -1.479 0.854 1.00 0.00 C ATOM 308 C ASN A 24 14.397 -0.024 0.381 1.00 0.00 C ATOM 309 O ASN A 24 14.568 0.889 1.163 1.00 0.00 O ATOM 310 CB ASN A 24 15.114 -1.631 2.177 1.00 0.00 C ATOM 311 CG ASN A 24 14.124 -1.970 3.293 1.00 0.00 C ATOM 312 OD1 ASN A 24 13.434 -2.967 3.227 1.00 0.00 O ATOM 313 ND2 ASN A 24 14.026 -1.176 4.324 1.00 0.00 N ATOM 0 H ASN A 24 14.504 -3.021 -0.616 1.00 0.00 H new ATOM 0 HA ASN A 24 13.311 -1.753 0.946 1.00 0.00 H new ATOM 0 HB2 ASN A 24 15.865 -2.416 2.092 1.00 0.00 H new ATOM 0 HB3 ASN A 24 15.643 -0.708 2.414 1.00 0.00 H new ATOM 0 HD21 ASN A 24 13.370 -1.393 5.074 1.00 0.00 H new ATOM 0 HD22 ASN A 24 14.606 -0.338 4.380 1.00 0.00 H new ATOM 320 N LEU A 25 14.235 0.201 -0.895 1.00 0.00 N ATOM 321 CA LEU A 25 14.256 1.599 -1.415 1.00 0.00 C ATOM 322 C LEU A 25 13.465 1.692 -2.724 1.00 0.00 C ATOM 323 O LEU A 25 13.621 2.623 -3.489 1.00 0.00 O ATOM 324 CB LEU A 25 15.734 1.921 -1.655 1.00 0.00 C ATOM 325 CG LEU A 25 16.432 0.717 -2.291 1.00 0.00 C ATOM 326 CD1 LEU A 25 15.789 0.409 -3.645 1.00 0.00 C ATOM 327 CD2 LEU A 25 17.913 1.041 -2.495 1.00 0.00 C ATOM 0 H LEU A 25 14.089 -0.522 -1.600 1.00 0.00 H new ATOM 0 HA LEU A 25 13.798 2.301 -0.718 1.00 0.00 H new ATOM 0 HB2 LEU A 25 15.825 2.791 -2.306 1.00 0.00 H new ATOM 0 HB3 LEU A 25 16.217 2.177 -0.712 1.00 0.00 H new ATOM 0 HG LEU A 25 16.332 -0.149 -1.637 1.00 0.00 H new ATOM 0 HD11 LEU A 25 16.287 -0.449 -4.097 1.00 0.00 H new ATOM 0 HD12 LEU A 25 14.732 0.182 -3.503 1.00 0.00 H new ATOM 0 HD13 LEU A 25 15.889 1.274 -4.301 1.00 0.00 H new ATOM 0 HD21 LEU A 25 18.414 0.185 -2.948 1.00 0.00 H new ATOM 0 HD22 LEU A 25 18.009 1.907 -3.151 1.00 0.00 H new ATOM 0 HD23 LEU A 25 18.373 1.262 -1.532 1.00 0.00 H new ATOM 339 N SER A 26 12.617 0.735 -2.986 1.00 0.00 N ATOM 340 CA SER A 26 11.816 0.770 -4.244 1.00 0.00 C ATOM 341 C SER A 26 10.383 0.308 -3.968 1.00 0.00 C ATOM 342 O SER A 26 10.082 -0.870 -3.999 1.00 0.00 O ATOM 343 CB SER A 26 12.518 -0.203 -5.190 1.00 0.00 C ATOM 344 OG SER A 26 13.031 -1.296 -4.441 1.00 0.00 O ATOM 0 H SER A 26 12.444 -0.070 -2.384 1.00 0.00 H new ATOM 0 HA SER A 26 11.753 1.773 -4.666 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.820 -0.561 -5.946 1.00 0.00 H new ATOM 0 HB3 SER A 26 13.327 0.303 -5.717 1.00 0.00 H new ATOM 0 HG SER A 26 12.305 -1.711 -3.930 1.00 0.00 H new ATOM 350 N LEU A 27 9.496 1.226 -3.700 1.00 0.00 N ATOM 351 CA LEU A 27 8.082 0.844 -3.422 1.00 0.00 C ATOM 352 C LEU A 27 7.557 -0.082 -4.524 1.00 0.00 C ATOM 353 O LEU A 27 7.535 0.273 -5.686 1.00 0.00 O ATOM 354 CB LEU A 27 7.313 2.165 -3.417 1.00 0.00 C ATOM 355 CG LEU A 27 6.928 2.525 -1.982 1.00 0.00 C ATOM 356 CD1 LEU A 27 7.932 3.530 -1.419 1.00 0.00 C ATOM 357 CD2 LEU A 27 5.528 3.141 -1.971 1.00 0.00 C ATOM 0 H LEU A 27 9.690 2.227 -3.661 1.00 0.00 H new ATOM 0 HA LEU A 27 7.975 0.306 -2.480 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.925 2.956 -3.850 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.419 2.080 -4.034 1.00 0.00 H new ATOM 0 HG LEU A 27 6.935 1.625 -1.368 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.656 3.786 -0.396 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.930 3.091 -1.427 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.927 4.431 -2.032 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.252 3.398 -0.948 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.522 4.041 -2.586 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.812 2.423 -2.371 1.00 0.00 H new ATOM 369 N VAL A 28 7.137 -1.267 -4.170 1.00 0.00 N ATOM 370 CA VAL A 28 6.617 -2.214 -5.199 1.00 0.00 C ATOM 371 C VAL A 28 5.345 -2.908 -4.696 1.00 0.00 C ATOM 372 O VAL A 28 5.354 -4.080 -4.371 1.00 0.00 O ATOM 373 CB VAL A 28 7.743 -3.228 -5.400 1.00 0.00 C ATOM 374 CG1 VAL A 28 7.908 -4.070 -4.133 1.00 0.00 C ATOM 375 CG2 VAL A 28 7.404 -4.143 -6.579 1.00 0.00 C ATOM 0 H VAL A 28 7.131 -1.620 -3.213 1.00 0.00 H new ATOM 0 HA VAL A 28 6.349 -1.710 -6.127 1.00 0.00 H new ATOM 0 HB VAL A 28 8.673 -2.698 -5.607 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.711 -4.792 -4.278 1.00 0.00 H new ATOM 0 HG12 VAL A 28 8.152 -3.420 -3.293 1.00 0.00 H new ATOM 0 HG13 VAL A 28 6.978 -4.599 -3.924 1.00 0.00 H new ATOM 0 HG21 VAL A 28 8.207 -4.866 -6.722 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.473 -4.671 -6.374 1.00 0.00 H new ATOM 0 HG23 VAL A 28 7.290 -3.545 -7.483 1.00 0.00 H new ATOM 385 N TRP A 29 4.251 -2.199 -4.632 1.00 0.00 N ATOM 386 CA TRP A 29 2.983 -2.826 -4.151 1.00 0.00 C ATOM 387 C TRP A 29 1.778 -1.960 -4.535 1.00 0.00 C ATOM 388 O TRP A 29 1.856 -1.127 -5.416 1.00 0.00 O ATOM 389 CB TRP A 29 3.127 -2.896 -2.631 1.00 0.00 C ATOM 390 CG TRP A 29 3.392 -1.527 -2.091 1.00 0.00 C ATOM 391 CD1 TRP A 29 4.609 -0.943 -2.016 1.00 0.00 C ATOM 392 CD2 TRP A 29 2.442 -0.565 -1.554 1.00 0.00 C ATOM 393 NE1 TRP A 29 4.467 0.315 -1.463 1.00 0.00 N ATOM 394 CE2 TRP A 29 3.149 0.595 -1.161 1.00 0.00 C ATOM 395 CE3 TRP A 29 1.048 -0.586 -1.369 1.00 0.00 C ATOM 396 CZ2 TRP A 29 2.496 1.697 -0.605 1.00 0.00 C ATOM 397 CZ3 TRP A 29 0.388 0.518 -0.810 1.00 0.00 C ATOM 398 CH2 TRP A 29 1.111 1.658 -0.428 1.00 0.00 C ATOM 0 H TRP A 29 4.178 -1.215 -4.891 1.00 0.00 H new ATOM 0 HA TRP A 29 2.819 -3.809 -4.593 1.00 0.00 H new ATOM 0 HB2 TRP A 29 2.219 -3.304 -2.188 1.00 0.00 H new ATOM 0 HB3 TRP A 29 3.942 -3.568 -2.363 1.00 0.00 H new ATOM 0 HD1 TRP A 29 5.540 -1.387 -2.336 1.00 0.00 H new ATOM 0 HE1 TRP A 29 5.241 0.958 -1.298 1.00 0.00 H new ATOM 0 HE3 TRP A 29 0.482 -1.459 -1.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 3.057 2.573 -0.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -0.683 0.490 -0.673 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.597 2.505 0.003 1.00 0.00 H new ATOM 409 N GLY A 30 0.664 -2.152 -3.879 1.00 0.00 N ATOM 410 CA GLY A 30 -0.544 -1.341 -4.207 1.00 0.00 C ATOM 411 C GLY A 30 -1.620 -1.568 -3.142 1.00 0.00 C ATOM 412 O GLY A 30 -1.540 -1.053 -2.045 1.00 0.00 O ATOM 0 H GLY A 30 0.539 -2.834 -3.131 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.283 -0.284 -4.255 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.926 -1.620 -5.189 1.00 0.00 H new ATOM 416 N CYS A 31 -2.628 -2.335 -3.459 1.00 0.00 N ATOM 417 CA CYS A 31 -3.710 -2.596 -2.465 1.00 0.00 C ATOM 418 C CYS A 31 -4.331 -3.974 -2.712 1.00 0.00 C ATOM 419 O CYS A 31 -4.102 -4.594 -3.730 1.00 0.00 O ATOM 420 CB CYS A 31 -4.744 -1.493 -2.703 1.00 0.00 C ATOM 421 SG CYS A 31 -5.704 -1.229 -1.192 1.00 0.00 S ATOM 0 H CYS A 31 -2.750 -2.792 -4.363 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.339 -2.592 -1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.245 -0.569 -2.996 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.406 -1.771 -3.523 1.00 0.00 H new ATOM 426 N SER A 32 -5.113 -4.457 -1.786 1.00 0.00 N ATOM 427 CA SER A 32 -5.745 -5.795 -1.968 1.00 0.00 C ATOM 428 C SER A 32 -6.953 -5.937 -1.038 1.00 0.00 C ATOM 429 O SER A 32 -6.985 -5.359 0.031 1.00 0.00 O ATOM 430 CB SER A 32 -4.655 -6.799 -1.595 1.00 0.00 C ATOM 431 OG SER A 32 -4.592 -7.814 -2.589 1.00 0.00 O ATOM 0 H SER A 32 -5.342 -3.984 -0.912 1.00 0.00 H new ATOM 0 HA SER A 32 -6.108 -5.949 -2.984 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.692 -6.294 -1.512 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.868 -7.240 -0.621 1.00 0.00 H new ATOM 0 HG SER A 32 -3.893 -8.459 -2.354 1.00 0.00 H new ATOM 437 N PRO A 33 -7.911 -6.704 -1.482 1.00 0.00 N ATOM 438 CA PRO A 33 -9.140 -6.927 -0.684 1.00 0.00 C ATOM 439 C PRO A 33 -8.852 -7.867 0.488 1.00 0.00 C ATOM 440 O PRO A 33 -7.971 -8.701 0.425 1.00 0.00 O ATOM 441 CB PRO A 33 -10.099 -7.576 -1.678 1.00 0.00 C ATOM 442 CG PRO A 33 -9.220 -8.222 -2.702 1.00 0.00 C ATOM 443 CD PRO A 33 -7.937 -7.430 -2.756 1.00 0.00 C ATOM 0 HA PRO A 33 -9.540 -6.012 -0.248 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.738 -8.310 -1.187 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -10.756 -6.835 -2.133 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -9.020 -9.260 -2.437 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -9.708 -8.230 -3.677 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -7.070 -8.082 -2.861 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -7.926 -6.746 -3.605 1.00 0.00 H new ATOM 451 N VAL A 34 -9.588 -7.740 1.557 1.00 0.00 N ATOM 452 CA VAL A 34 -9.354 -8.626 2.733 1.00 0.00 C ATOM 453 C VAL A 34 -10.436 -9.709 2.802 1.00 0.00 C ATOM 454 O VAL A 34 -11.053 -9.919 3.827 1.00 0.00 O ATOM 455 CB VAL A 34 -9.439 -7.699 3.946 1.00 0.00 C ATOM 456 CG1 VAL A 34 -10.861 -7.149 4.068 1.00 0.00 C ATOM 457 CG2 VAL A 34 -9.084 -8.480 5.214 1.00 0.00 C ATOM 0 H VAL A 34 -10.341 -7.061 1.668 1.00 0.00 H new ATOM 0 HA VAL A 34 -8.395 -9.142 2.681 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.738 -6.873 3.821 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.923 -6.488 4.933 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -11.114 -6.591 3.166 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -11.561 -7.975 4.192 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -9.145 -7.818 6.078 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -9.783 -9.307 5.340 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -8.071 -8.872 5.128 1.00 0.00 H new ATOM 467 N GLU A 35 -10.669 -10.397 1.717 1.00 0.00 N ATOM 468 CA GLU A 35 -11.709 -11.466 1.719 1.00 0.00 C ATOM 469 C GLU A 35 -11.426 -12.475 2.833 1.00 0.00 C ATOM 470 O GLU A 35 -10.652 -13.388 2.597 1.00 0.00 O ATOM 471 CB GLU A 35 -11.594 -12.135 0.349 1.00 0.00 C ATOM 472 CG GLU A 35 -12.366 -13.457 0.359 1.00 0.00 C ATOM 473 CD GLU A 35 -12.488 -13.990 -1.069 1.00 0.00 C ATOM 474 OE1 GLU A 35 -11.512 -13.910 -1.797 1.00 0.00 O ATOM 475 OE2 GLU A 35 -13.556 -14.472 -1.412 1.00 0.00 O ATOM 476 OXT GLU A 35 -11.989 -12.320 3.903 1.00 0.00 O ATOM 0 H GLU A 35 -10.184 -10.265 0.829 1.00 0.00 H new ATOM 0 HA GLU A 35 -12.709 -11.069 1.895 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -11.990 -11.476 -0.424 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -10.547 -12.315 0.107 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.853 -14.185 0.987 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -13.357 -13.308 0.788 1.00 0.00 H new TER 483 GLU A 35