USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 347 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 12 MET CE :methyl 151:sc= -4.5 (180deg=-5.5!) USER MOD Set 1.2: A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ASN : amide:sc= -0.0037 K(o=-0.0037,f=-3.1!) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -157:sc= 0.101 (180deg=0.0144) USER MOD Single : A 4 SER OG : rot 34:sc= 0.158 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0794 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0767 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -1.61 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.0016) USER MOD Single : A 26 SER OG : rot 180:sc= -0.361 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.035 X(o=-0.035,f=0) USER MOD Single : A 34 GLN : amide:sc= -1.33 K(o=-1.3,f=-0.054) USER MOD Single : A 35 LYS NZ :NH3+ -116:sc= -2.38! (180deg=-6.33!) USER MOD Single : A 39 ASN : amide:sc= -0.235 K(o=-0.24,f=-2.6!) USER MOD Single : A 44 MET CE :methyl -137:sc= 0 (180deg=-1.37) USER MOD Single : A 45 THR OG1 : rot -132:sc= 0.115 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.115 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 2.873 -12.616 -10.862 1.00 0.00 N ATOM 2 CA ASN A 1 2.256 -11.297 -10.561 1.00 0.00 C ATOM 3 C ASN A 1 1.407 -11.362 -9.295 1.00 0.00 C ATOM 4 O ASN A 1 0.928 -12.429 -8.911 1.00 0.00 O ATOM 5 CB ASN A 1 1.395 -10.879 -11.754 1.00 0.00 C ATOM 6 CG ASN A 1 1.540 -9.407 -12.086 1.00 0.00 C ATOM 7 OD1 ASN A 1 1.770 -8.580 -11.204 1.00 0.00 O ATOM 8 ND2 ASN A 1 1.407 -9.072 -13.364 1.00 0.00 N ATOM 0 H1 ASN A 1 3.445 -12.542 -11.728 1.00 0.00 H new ATOM 0 H2 ASN A 1 3.481 -12.904 -10.069 1.00 0.00 H new ATOM 0 H3 ASN A 1 2.125 -13.326 -11.000 1.00 0.00 H new ATOM 0 HA ASN A 1 3.044 -10.563 -10.390 1.00 0.00 H new ATOM 0 HB2 ASN A 1 1.672 -11.474 -12.624 1.00 0.00 H new ATOM 0 HB3 ASN A 1 0.349 -11.098 -11.538 1.00 0.00 H new ATOM 0 HD21 ASN A 1 1.495 -8.096 -13.647 1.00 0.00 H new ATOM 0 HD22 ASN A 1 1.217 -9.791 -14.062 1.00 0.00 H new ATOM 17 N GLU A 2 1.225 -10.211 -8.651 1.00 0.00 N ATOM 18 CA GLU A 2 0.434 -10.134 -7.429 1.00 0.00 C ATOM 19 C GLU A 2 1.050 -10.988 -6.326 1.00 0.00 C ATOM 20 O GLU A 2 1.682 -12.010 -6.597 1.00 0.00 O ATOM 21 CB GLU A 2 -1.005 -10.581 -7.695 1.00 0.00 C ATOM 22 CG GLU A 2 -1.842 -9.537 -8.416 1.00 0.00 C ATOM 23 CD GLU A 2 -3.152 -9.249 -7.709 1.00 0.00 C ATOM 24 OE1 GLU A 2 -3.673 -10.157 -7.028 1.00 0.00 O ATOM 25 OE2 GLU A 2 -3.658 -8.114 -7.837 1.00 0.00 O ATOM 0 H GLU A 2 1.616 -9.320 -8.957 1.00 0.00 H new ATOM 0 HA GLU A 2 0.427 -9.096 -7.098 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.989 -11.495 -8.288 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.482 -10.825 -6.746 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -1.269 -8.614 -8.502 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -2.048 -9.879 -9.430 1.00 0.00 H new ATOM 32 N LYS A 3 0.862 -10.564 -5.081 1.00 0.00 N ATOM 33 CA LYS A 3 1.399 -11.290 -3.937 1.00 0.00 C ATOM 34 C LYS A 3 0.305 -12.089 -3.238 1.00 0.00 C ATOM 35 O LYS A 3 0.441 -13.294 -3.026 1.00 0.00 O ATOM 36 CB LYS A 3 2.048 -10.314 -2.953 1.00 0.00 C ATOM 37 CG LYS A 3 3.469 -10.691 -2.569 1.00 0.00 C ATOM 38 CD LYS A 3 3.997 -9.809 -1.449 1.00 0.00 C ATOM 39 CE LYS A 3 4.897 -8.706 -1.981 1.00 0.00 C ATOM 40 NZ LYS A 3 6.276 -8.797 -1.427 1.00 0.00 N ATOM 0 H LYS A 3 0.342 -9.721 -4.839 1.00 0.00 H new ATOM 0 HA LYS A 3 2.154 -11.988 -4.298 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.052 -9.317 -3.393 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.439 -10.262 -2.051 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.497 -11.735 -2.256 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.118 -10.602 -3.440 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.160 -9.367 -0.908 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.551 -10.419 -0.736 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.938 -8.765 -3.069 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.469 -7.736 -1.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.734 -7.865 -1.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.232 -9.104 -0.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.827 -9.486 -1.978 1.00 0.00 H new ATOM 54 N SER A 4 -0.780 -11.409 -2.880 1.00 0.00 N ATOM 55 CA SER A 4 -1.898 -12.058 -2.203 1.00 0.00 C ATOM 56 C SER A 4 -3.209 -11.328 -2.483 1.00 0.00 C ATOM 57 O SER A 4 -4.070 -11.835 -3.201 1.00 0.00 O ATOM 58 CB SER A 4 -1.644 -12.112 -0.696 1.00 0.00 C ATOM 59 OG SER A 4 -1.021 -13.330 -0.327 1.00 0.00 O ATOM 0 H SER A 4 -0.909 -10.411 -3.047 1.00 0.00 H new ATOM 0 HA SER A 4 -1.982 -13.074 -2.590 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.014 -11.273 -0.400 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.588 -12.006 -0.161 1.00 0.00 H new ATOM 0 HG SER A 4 -0.426 -13.625 -1.048 1.00 0.00 H new ATOM 65 N GLY A 5 -3.354 -10.138 -1.908 1.00 0.00 N ATOM 66 CA GLY A 5 -4.562 -9.362 -2.105 1.00 0.00 C ATOM 67 C GLY A 5 -4.453 -8.405 -3.272 1.00 0.00 C ATOM 68 O GLY A 5 -4.013 -8.781 -4.358 1.00 0.00 O ATOM 0 H GLY A 5 -2.655 -9.698 -1.309 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.401 -10.038 -2.271 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.781 -8.799 -1.197 1.00 0.00 H new ATOM 72 N SER A 6 -4.861 -7.164 -3.044 1.00 0.00 N ATOM 73 CA SER A 6 -4.815 -6.140 -4.077 1.00 0.00 C ATOM 74 C SER A 6 -4.610 -4.760 -3.460 1.00 0.00 C ATOM 75 O SER A 6 -4.229 -4.637 -2.294 1.00 0.00 O ATOM 76 CB SER A 6 -6.105 -6.163 -4.902 1.00 0.00 C ATOM 77 OG SER A 6 -6.810 -7.378 -4.715 1.00 0.00 O ATOM 0 H SER A 6 -5.229 -6.842 -2.149 1.00 0.00 H new ATOM 0 HA SER A 6 -3.971 -6.352 -4.734 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.739 -5.324 -4.615 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.867 -6.036 -5.958 1.00 0.00 H new ATOM 0 HG SER A 6 -7.630 -7.366 -5.251 1.00 0.00 H new ATOM 83 N CYS A 7 -4.864 -3.724 -4.252 1.00 0.00 N ATOM 84 CA CYS A 7 -4.708 -2.348 -3.795 1.00 0.00 C ATOM 85 C CYS A 7 -5.949 -1.881 -3.032 1.00 0.00 C ATOM 86 O CYS A 7 -7.071 -2.029 -3.517 1.00 0.00 O ATOM 87 CB CYS A 7 -4.453 -1.423 -4.987 1.00 0.00 C ATOM 88 SG CYS A 7 -4.216 0.326 -4.537 1.00 0.00 S ATOM 0 H CYS A 7 -5.180 -3.812 -5.218 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.853 -2.310 -3.120 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.569 -1.772 -5.521 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.293 -1.498 -5.677 1.00 0.00 H new ATOM 93 N PRO A 8 -5.768 -1.309 -1.826 1.00 0.00 N ATOM 94 CA PRO A 8 -6.886 -0.825 -1.008 1.00 0.00 C ATOM 95 C PRO A 8 -7.616 0.345 -1.659 1.00 0.00 C ATOM 96 O PRO A 8 -7.012 1.145 -2.375 1.00 0.00 O ATOM 97 CB PRO A 8 -6.221 -0.372 0.301 1.00 0.00 C ATOM 98 CG PRO A 8 -4.858 -0.979 0.284 1.00 0.00 C ATOM 99 CD PRO A 8 -4.474 -1.089 -1.161 1.00 0.00 C ATOM 0 HA PRO A 8 -7.642 -1.598 -0.868 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.166 0.715 0.358 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.790 -0.708 1.168 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.148 -0.359 0.831 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.861 -1.958 0.763 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.984 -0.184 -1.519 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.784 -1.915 -1.335 1.00 0.00 H new ATOM 107 N ASP A 9 -8.917 0.442 -1.403 1.00 0.00 N ATOM 108 CA ASP A 9 -9.732 1.518 -1.960 1.00 0.00 C ATOM 109 C ASP A 9 -9.610 1.570 -3.481 1.00 0.00 C ATOM 110 O ASP A 9 -8.952 0.727 -4.091 1.00 0.00 O ATOM 111 CB ASP A 9 -9.317 2.861 -1.358 1.00 0.00 C ATOM 112 CG ASP A 9 -10.132 3.220 -0.131 1.00 0.00 C ATOM 113 OD1 ASP A 9 -10.430 2.309 0.670 1.00 0.00 O ATOM 114 OD2 ASP A 9 -10.470 4.411 0.029 1.00 0.00 O ATOM 0 H ASP A 9 -9.431 -0.212 -0.813 1.00 0.00 H new ATOM 0 HA ASP A 9 -10.773 1.317 -1.707 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.261 2.826 -1.092 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.431 3.643 -2.108 1.00 0.00 H new ATOM 119 N MET A 10 -10.249 2.568 -4.084 1.00 0.00 N ATOM 120 CA MET A 10 -10.214 2.735 -5.532 1.00 0.00 C ATOM 121 C MET A 10 -10.100 4.210 -5.906 1.00 0.00 C ATOM 122 O MET A 10 -9.078 4.649 -6.432 1.00 0.00 O ATOM 123 CB MET A 10 -11.468 2.131 -6.167 1.00 0.00 C ATOM 124 CG MET A 10 -11.199 1.401 -7.474 1.00 0.00 C ATOM 125 SD MET A 10 -11.194 -0.392 -7.281 1.00 0.00 S ATOM 126 CE MET A 10 -12.912 -0.772 -7.617 1.00 0.00 C ATOM 0 H MET A 10 -10.797 3.273 -3.592 1.00 0.00 H new ATOM 0 HA MET A 10 -9.336 2.213 -5.912 1.00 0.00 H new ATOM 0 HB2 MET A 10 -11.924 1.437 -5.461 1.00 0.00 H new ATOM 0 HB3 MET A 10 -12.192 2.925 -6.347 1.00 0.00 H new ATOM 0 HG2 MET A 10 -11.957 1.682 -8.205 1.00 0.00 H new ATOM 0 HG3 MET A 10 -10.237 1.722 -7.873 1.00 0.00 H new ATOM 0 HE1 MET A 10 -13.069 -1.848 -7.536 1.00 0.00 H new ATOM 0 HE2 MET A 10 -13.546 -0.257 -6.895 1.00 0.00 H new ATOM 0 HE3 MET A 10 -13.167 -0.443 -8.624 1.00 0.00 H new ATOM 136 N SER A 11 -11.161 4.967 -5.635 1.00 0.00 N ATOM 137 CA SER A 11 -11.197 6.390 -5.941 1.00 0.00 C ATOM 138 C SER A 11 -9.902 7.086 -5.526 1.00 0.00 C ATOM 139 O SER A 11 -9.083 6.517 -4.804 1.00 0.00 O ATOM 140 CB SER A 11 -12.387 7.050 -5.242 1.00 0.00 C ATOM 141 OG SER A 11 -13.501 6.176 -5.198 1.00 0.00 O ATOM 0 H SER A 11 -12.013 4.612 -5.200 1.00 0.00 H new ATOM 0 HA SER A 11 -11.306 6.494 -7.021 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.105 7.336 -4.229 1.00 0.00 H new ATOM 0 HB3 SER A 11 -12.659 7.965 -5.767 1.00 0.00 H new ATOM 0 HG SER A 11 -14.248 6.620 -4.745 1.00 0.00 H new ATOM 147 N MET A 12 -9.725 8.320 -5.986 1.00 0.00 N ATOM 148 CA MET A 12 -8.532 9.093 -5.664 1.00 0.00 C ATOM 149 C MET A 12 -8.905 10.487 -5.160 1.00 0.00 C ATOM 150 O MET A 12 -8.703 11.483 -5.857 1.00 0.00 O ATOM 151 CB MET A 12 -7.624 9.204 -6.890 1.00 0.00 C ATOM 152 CG MET A 12 -6.641 8.053 -7.027 1.00 0.00 C ATOM 153 SD MET A 12 -5.544 8.242 -8.444 1.00 0.00 S ATOM 154 CE MET A 12 -4.043 8.797 -7.638 1.00 0.00 C ATOM 0 H MET A 12 -10.394 8.806 -6.584 1.00 0.00 H new ATOM 0 HA MET A 12 -7.995 8.573 -4.871 1.00 0.00 H new ATOM 0 HB2 MET A 12 -8.242 9.251 -7.786 1.00 0.00 H new ATOM 0 HB3 MET A 12 -7.069 10.140 -6.837 1.00 0.00 H new ATOM 0 HG2 MET A 12 -6.044 7.980 -6.118 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.193 7.118 -7.122 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.178 8.479 -8.221 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.051 9.884 -7.564 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.986 8.365 -6.639 1.00 0.00 H new ATOM 164 N PRO A 13 -9.458 10.575 -3.938 1.00 0.00 N ATOM 165 CA PRO A 13 -9.860 11.855 -3.342 1.00 0.00 C ATOM 166 C PRO A 13 -8.701 12.838 -3.229 1.00 0.00 C ATOM 167 O PRO A 13 -8.908 14.044 -3.095 1.00 0.00 O ATOM 168 CB PRO A 13 -10.366 11.466 -1.949 1.00 0.00 C ATOM 169 CG PRO A 13 -10.701 10.018 -2.049 1.00 0.00 C ATOM 170 CD PRO A 13 -9.735 9.439 -3.043 1.00 0.00 C ATOM 0 HA PRO A 13 -10.605 12.364 -3.953 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.605 11.643 -1.189 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.240 12.054 -1.668 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.606 9.527 -1.080 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -11.731 9.877 -2.378 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.828 9.076 -2.560 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.168 8.597 -3.583 1.00 0.00 H new ATOM 178 N ILE A 14 -7.481 12.317 -3.284 1.00 0.00 N ATOM 179 CA ILE A 14 -6.289 13.151 -3.185 1.00 0.00 C ATOM 180 C ILE A 14 -6.104 13.996 -4.444 1.00 0.00 C ATOM 181 O ILE A 14 -6.205 13.487 -5.561 1.00 0.00 O ATOM 182 CB ILE A 14 -5.024 12.299 -2.964 1.00 0.00 C ATOM 183 CG1 ILE A 14 -5.245 11.305 -1.821 1.00 0.00 C ATOM 184 CG2 ILE A 14 -3.828 13.193 -2.672 1.00 0.00 C ATOM 185 CD1 ILE A 14 -5.603 11.965 -0.508 1.00 0.00 C ATOM 0 H ILE A 14 -7.291 11.321 -3.397 1.00 0.00 H new ATOM 0 HA ILE A 14 -6.432 13.807 -2.326 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.819 11.736 -3.875 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.040 10.614 -2.100 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.340 10.712 -1.686 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.942 12.577 -2.518 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.661 13.864 -3.514 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.023 13.779 -1.774 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.745 11.201 0.256 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.798 12.635 -0.206 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.524 12.535 -0.627 1.00 0.00 H new ATOM 197 N PRO A 15 -5.831 15.305 -4.284 1.00 0.00 N ATOM 198 CA PRO A 15 -5.636 16.213 -5.416 1.00 0.00 C ATOM 199 C PRO A 15 -4.251 16.066 -6.046 1.00 0.00 C ATOM 200 O PRO A 15 -3.275 15.784 -5.353 1.00 0.00 O ATOM 201 CB PRO A 15 -5.792 17.592 -4.781 1.00 0.00 C ATOM 202 CG PRO A 15 -5.325 17.411 -3.378 1.00 0.00 C ATOM 203 CD PRO A 15 -5.694 16.002 -2.990 1.00 0.00 C ATOM 0 HA PRO A 15 -6.337 16.017 -6.228 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.196 18.340 -5.304 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.828 17.930 -4.814 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.249 17.566 -3.303 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -5.798 18.134 -2.714 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.925 15.544 -2.368 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.623 15.974 -2.420 1.00 0.00 H new ATOM 211 N PRO A 16 -4.146 16.261 -7.373 1.00 0.00 N ATOM 212 CA PRO A 16 -2.869 16.150 -8.088 1.00 0.00 C ATOM 213 C PRO A 16 -1.797 17.060 -7.499 1.00 0.00 C ATOM 214 O PRO A 16 -0.605 16.759 -7.570 1.00 0.00 O ATOM 215 CB PRO A 16 -3.213 16.586 -9.515 1.00 0.00 C ATOM 216 CG PRO A 16 -4.679 16.353 -9.644 1.00 0.00 C ATOM 217 CD PRO A 16 -5.258 16.603 -8.281 1.00 0.00 C ATOM 0 HA PRO A 16 -2.457 15.143 -8.027 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.964 17.634 -9.679 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.655 16.007 -10.251 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.117 17.023 -10.383 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.885 15.335 -9.975 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.571 17.640 -8.161 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.134 15.982 -8.096 1.00 0.00 H new ATOM 225 N LEU A 17 -2.229 18.174 -6.918 1.00 0.00 N ATOM 226 CA LEU A 17 -1.306 19.129 -6.316 1.00 0.00 C ATOM 227 C LEU A 17 -0.705 18.570 -5.030 1.00 0.00 C ATOM 228 O LEU A 17 -1.113 18.943 -3.930 1.00 0.00 O ATOM 229 CB LEU A 17 -2.022 20.449 -6.027 1.00 0.00 C ATOM 230 CG LEU A 17 -1.119 21.686 -6.010 1.00 0.00 C ATOM 231 CD1 LEU A 17 -1.334 22.524 -7.261 1.00 0.00 C ATOM 232 CD2 LEU A 17 -1.374 22.518 -4.760 1.00 0.00 C ATOM 0 H LEU A 17 -3.212 18.438 -6.851 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.497 19.310 -7.024 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.799 20.595 -6.778 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.522 20.370 -5.062 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.082 21.352 -5.995 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.683 23.398 -7.230 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.099 21.928 -8.143 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.374 22.847 -7.308 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.723 23.392 -4.766 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.415 22.841 -4.744 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.166 21.917 -3.874 1.00 0.00 H new ATOM 244 N GLY A 18 0.266 17.676 -5.176 1.00 0.00 N ATOM 245 CA GLY A 18 0.906 17.082 -4.017 1.00 0.00 C ATOM 246 C GLY A 18 1.378 15.665 -4.274 1.00 0.00 C ATOM 247 O GLY A 18 0.578 14.728 -4.269 1.00 0.00 O ATOM 0 H GLY A 18 0.621 17.352 -6.075 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.757 17.696 -3.722 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.207 17.082 -3.181 1.00 0.00 H new ATOM 251 N ILE A 19 2.678 15.506 -4.495 1.00 0.00 N ATOM 252 CA ILE A 19 3.257 14.193 -4.752 1.00 0.00 C ATOM 253 C ILE A 19 4.710 14.140 -4.297 1.00 0.00 C ATOM 254 O ILE A 19 5.591 14.728 -4.925 1.00 0.00 O ATOM 255 CB ILE A 19 3.184 13.818 -6.245 1.00 0.00 C ATOM 256 CG1 ILE A 19 1.806 14.157 -6.817 1.00 0.00 C ATOM 257 CG2 ILE A 19 3.492 12.338 -6.430 1.00 0.00 C ATOM 258 CD1 ILE A 19 1.653 13.804 -8.281 1.00 0.00 C ATOM 0 H ILE A 19 3.352 16.272 -4.501 1.00 0.00 H new ATOM 0 HA ILE A 19 2.669 13.474 -4.182 1.00 0.00 H new ATOM 0 HB ILE A 19 3.930 14.399 -6.788 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.044 13.629 -6.243 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.621 15.223 -6.688 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.437 12.085 -7.489 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.494 12.126 -6.057 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.765 11.743 -5.877 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.652 14.072 -8.617 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.391 14.352 -8.866 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.806 12.733 -8.415 1.00 0.00 H new ATOM 270 N CYS A 20 4.952 13.436 -3.197 1.00 0.00 N ATOM 271 CA CYS A 20 6.298 13.306 -2.649 1.00 0.00 C ATOM 272 C CYS A 20 7.256 12.716 -3.682 1.00 0.00 C ATOM 273 O CYS A 20 8.016 13.442 -4.323 1.00 0.00 O ATOM 274 CB CYS A 20 6.277 12.431 -1.394 1.00 0.00 C ATOM 275 SG CYS A 20 5.614 13.262 0.086 1.00 0.00 S ATOM 0 H CYS A 20 4.232 12.945 -2.666 1.00 0.00 H new ATOM 0 HA CYS A 20 6.652 14.302 -2.383 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.680 11.541 -1.595 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.292 12.093 -1.183 1.00 0.00 H new ATOM 280 N LYS A 21 7.216 11.395 -3.838 1.00 0.00 N ATOM 281 CA LYS A 21 8.081 10.710 -4.792 1.00 0.00 C ATOM 282 C LYS A 21 7.829 9.205 -4.770 1.00 0.00 C ATOM 283 O LYS A 21 7.121 8.697 -3.902 1.00 0.00 O ATOM 284 CB LYS A 21 9.552 11.002 -4.481 1.00 0.00 C ATOM 285 CG LYS A 21 10.313 11.606 -5.650 1.00 0.00 C ATOM 286 CD LYS A 21 11.782 11.218 -5.620 1.00 0.00 C ATOM 287 CE LYS A 21 12.622 12.275 -4.920 1.00 0.00 C ATOM 288 NZ LYS A 21 14.079 11.987 -5.030 1.00 0.00 N ATOM 0 H LYS A 21 6.594 10.779 -3.316 1.00 0.00 H new ATOM 0 HA LYS A 21 7.849 11.083 -5.790 1.00 0.00 H new ATOM 0 HB2 LYS A 21 9.607 11.683 -3.632 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.042 10.076 -4.179 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.867 11.272 -6.587 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.222 12.692 -5.622 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.897 10.262 -5.108 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.144 11.080 -6.639 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.411 13.253 -5.354 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.340 12.325 -3.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.618 12.730 -4.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 14.285 11.066 -4.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 14.354 11.964 -6.033 1.00 0.00 H new ATOM 302 N THR A 22 8.413 8.499 -5.734 1.00 0.00 N ATOM 303 CA THR A 22 8.251 7.054 -5.827 1.00 0.00 C ATOM 304 C THR A 22 9.190 6.333 -4.866 1.00 0.00 C ATOM 305 O THR A 22 10.008 6.959 -4.192 1.00 0.00 O ATOM 306 CB THR A 22 8.513 6.583 -7.258 1.00 0.00 C ATOM 307 OG1 THR A 22 8.512 5.168 -7.329 1.00 0.00 O ATOM 308 CG2 THR A 22 9.833 7.068 -7.815 1.00 0.00 C ATOM 0 H THR A 22 9.002 8.905 -6.461 1.00 0.00 H new ATOM 0 HA THR A 22 7.224 6.813 -5.551 1.00 0.00 H new ATOM 0 HB THR A 22 7.706 7.009 -7.854 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.680 4.887 -8.253 1.00 0.00 H new ATOM 0 HG21 THR A 22 9.956 6.698 -8.833 1.00 0.00 H new ATOM 0 HG22 THR A 22 9.847 8.158 -7.821 1.00 0.00 H new ATOM 0 HG23 THR A 22 10.648 6.698 -7.193 1.00 0.00 H new ATOM 316 N LEU A 23 9.066 5.011 -4.813 1.00 0.00 N ATOM 317 CA LEU A 23 9.901 4.195 -3.942 1.00 0.00 C ATOM 318 C LEU A 23 9.942 2.751 -4.431 1.00 0.00 C ATOM 319 O LEU A 23 11.014 2.168 -4.592 1.00 0.00 O ATOM 320 CB LEU A 23 9.385 4.253 -2.510 1.00 0.00 C ATOM 321 CG LEU A 23 10.362 4.854 -1.493 1.00 0.00 C ATOM 322 CD1 LEU A 23 9.684 5.943 -0.677 1.00 0.00 C ATOM 323 CD2 LEU A 23 10.916 3.770 -0.581 1.00 0.00 C ATOM 0 H LEU A 23 8.392 4.481 -5.366 1.00 0.00 H new ATOM 0 HA LEU A 23 10.915 4.594 -3.967 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.464 4.836 -2.495 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.128 3.243 -2.191 1.00 0.00 H new ATOM 0 HG LEU A 23 11.192 5.302 -2.039 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.394 6.357 0.039 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.337 6.734 -1.342 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.834 5.520 -0.142 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.608 4.215 0.134 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.096 3.292 -0.044 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.441 3.025 -1.179 1.00 0.00 H new ATOM 335 N CYS A 24 8.765 2.181 -4.667 1.00 0.00 N ATOM 336 CA CYS A 24 8.659 0.808 -5.141 1.00 0.00 C ATOM 337 C CYS A 24 8.268 0.768 -6.615 1.00 0.00 C ATOM 338 O CYS A 24 7.688 1.719 -7.138 1.00 0.00 O ATOM 339 CB CYS A 24 7.633 0.037 -4.310 1.00 0.00 C ATOM 340 SG CYS A 24 6.040 0.901 -4.099 1.00 0.00 S ATOM 0 H CYS A 24 7.869 2.651 -4.537 1.00 0.00 H new ATOM 0 HA CYS A 24 9.636 0.337 -5.030 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.450 -0.928 -4.783 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.057 -0.165 -3.326 1.00 0.00 H new ATOM 345 N ASN A 25 8.587 -0.338 -7.276 1.00 0.00 N ATOM 346 CA ASN A 25 8.267 -0.505 -8.688 1.00 0.00 C ATOM 347 C ASN A 25 7.046 -1.403 -8.871 1.00 0.00 C ATOM 348 O ASN A 25 6.382 -1.360 -9.906 1.00 0.00 O ATOM 349 CB ASN A 25 9.463 -1.093 -9.437 1.00 0.00 C ATOM 350 CG ASN A 25 10.388 -0.022 -9.980 1.00 0.00 C ATOM 351 OD1 ASN A 25 10.831 0.863 -9.247 1.00 0.00 O ATOM 352 ND2 ASN A 25 10.685 -0.097 -11.272 1.00 0.00 N ATOM 0 H ASN A 25 9.068 -1.134 -6.856 1.00 0.00 H new ATOM 0 HA ASN A 25 8.036 0.478 -9.099 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.022 -1.747 -8.767 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.105 -1.711 -10.260 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.303 0.596 -11.694 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.295 -0.848 -11.842 1.00 0.00 H new ATOM 359 N SER A 26 6.754 -2.215 -7.856 1.00 0.00 N ATOM 360 CA SER A 26 5.618 -3.121 -7.897 1.00 0.00 C ATOM 361 C SER A 26 5.561 -3.969 -6.632 1.00 0.00 C ATOM 362 O SER A 26 6.401 -3.834 -5.739 1.00 0.00 O ATOM 363 CB SER A 26 5.692 -4.026 -9.129 1.00 0.00 C ATOM 364 OG SER A 26 4.633 -4.967 -9.138 1.00 0.00 O ATOM 0 H SER A 26 7.295 -2.260 -6.992 1.00 0.00 H new ATOM 0 HA SER A 26 4.710 -2.520 -7.958 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.650 -3.418 -10.033 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.648 -4.550 -9.142 1.00 0.00 H new ATOM 0 HG SER A 26 4.703 -5.531 -9.936 1.00 0.00 H new ATOM 370 N ASP A 27 4.565 -4.844 -6.562 1.00 0.00 N ATOM 371 CA ASP A 27 4.394 -5.720 -5.410 1.00 0.00 C ATOM 372 C ASP A 27 5.691 -6.450 -5.082 1.00 0.00 C ATOM 373 O ASP A 27 6.033 -6.636 -3.914 1.00 0.00 O ATOM 374 CB ASP A 27 3.279 -6.726 -5.676 1.00 0.00 C ATOM 375 CG ASP A 27 2.525 -7.100 -4.415 1.00 0.00 C ATOM 376 OD1 ASP A 27 3.114 -6.998 -3.319 1.00 0.00 O ATOM 377 OD2 ASP A 27 1.344 -7.494 -4.524 1.00 0.00 O ATOM 0 H ASP A 27 3.862 -4.966 -7.291 1.00 0.00 H new ATOM 0 HA ASP A 27 4.122 -5.105 -4.552 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.582 -6.308 -6.402 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.704 -7.625 -6.122 1.00 0.00 H new ATOM 382 N SER A 28 6.416 -6.852 -6.120 1.00 0.00 N ATOM 383 CA SER A 28 7.683 -7.550 -5.941 1.00 0.00 C ATOM 384 C SER A 28 8.752 -6.600 -5.406 1.00 0.00 C ATOM 385 O SER A 28 9.746 -7.034 -4.826 1.00 0.00 O ATOM 386 CB SER A 28 8.144 -8.162 -7.265 1.00 0.00 C ATOM 387 OG SER A 28 8.244 -7.176 -8.277 1.00 0.00 O ATOM 0 H SER A 28 6.148 -6.706 -7.093 1.00 0.00 H new ATOM 0 HA SER A 28 7.532 -8.348 -5.214 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.111 -8.646 -7.128 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.442 -8.936 -7.575 1.00 0.00 H new ATOM 0 HG SER A 28 8.542 -7.593 -9.112 1.00 0.00 H new ATOM 393 N GLY A 29 8.537 -5.302 -5.605 1.00 0.00 N ATOM 394 CA GLY A 29 9.486 -4.311 -5.138 1.00 0.00 C ATOM 395 C GLY A 29 9.308 -3.987 -3.671 1.00 0.00 C ATOM 396 O GLY A 29 10.265 -3.641 -2.981 1.00 0.00 O ATOM 0 H GLY A 29 7.720 -4.920 -6.082 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.500 -4.675 -5.306 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.373 -3.399 -5.725 1.00 0.00 H new ATOM 400 N CYS A 30 8.075 -4.098 -3.198 1.00 0.00 N ATOM 401 CA CYS A 30 7.764 -3.814 -1.801 1.00 0.00 C ATOM 402 C CYS A 30 8.177 -4.965 -0.902 1.00 0.00 C ATOM 403 O CYS A 30 8.119 -6.130 -1.298 1.00 0.00 O ATOM 404 CB CYS A 30 6.279 -3.518 -1.636 1.00 0.00 C ATOM 405 SG CYS A 30 5.784 -1.863 -2.218 1.00 0.00 S ATOM 0 H CYS A 30 7.272 -4.383 -3.760 1.00 0.00 H new ATOM 0 HA CYS A 30 8.333 -2.933 -1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.707 -4.269 -2.180 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.014 -3.616 -0.583 1.00 0.00 H new ATOM 410 N PRO A 31 8.626 -4.649 0.323 1.00 0.00 N ATOM 411 CA PRO A 31 9.075 -5.658 1.268 1.00 0.00 C ATOM 412 C PRO A 31 7.931 -6.323 2.028 1.00 0.00 C ATOM 413 O PRO A 31 6.759 -6.021 1.804 1.00 0.00 O ATOM 414 CB PRO A 31 9.958 -4.862 2.224 1.00 0.00 C ATOM 415 CG PRO A 31 9.366 -3.494 2.232 1.00 0.00 C ATOM 416 CD PRO A 31 8.754 -3.283 0.869 1.00 0.00 C ATOM 0 HA PRO A 31 9.582 -6.482 0.767 1.00 0.00 H new ATOM 0 HB2 PRO A 31 9.957 -5.300 3.222 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.994 -4.844 1.885 1.00 0.00 H new ATOM 0 HG2 PRO A 31 8.612 -3.402 3.014 1.00 0.00 H new ATOM 0 HG3 PRO A 31 10.129 -2.742 2.435 1.00 0.00 H new ATOM 0 HD2 PRO A 31 7.785 -2.788 0.938 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.387 -2.658 0.239 1.00 0.00 H new ATOM 424 N ASN A 32 8.294 -7.232 2.931 1.00 0.00 N ATOM 425 CA ASN A 32 7.324 -7.958 3.747 1.00 0.00 C ATOM 426 C ASN A 32 6.176 -8.510 2.899 1.00 0.00 C ATOM 427 O ASN A 32 6.259 -9.623 2.380 1.00 0.00 O ATOM 428 CB ASN A 32 6.787 -7.054 4.859 1.00 0.00 C ATOM 429 CG ASN A 32 7.826 -6.769 5.926 1.00 0.00 C ATOM 430 OD1 ASN A 32 7.876 -7.442 6.955 1.00 0.00 O ATOM 431 ND2 ASN A 32 8.663 -5.767 5.684 1.00 0.00 N ATOM 0 H ASN A 32 9.265 -7.485 3.117 1.00 0.00 H new ATOM 0 HA ASN A 32 7.835 -8.808 4.199 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.447 -6.113 4.426 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.918 -7.525 5.319 1.00 0.00 H new ATOM 0 HD21 ASN A 32 9.384 -5.529 6.365 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.585 -5.236 4.817 1.00 0.00 H new ATOM 438 N VAL A 33 5.109 -7.728 2.759 1.00 0.00 N ATOM 439 CA VAL A 33 3.955 -8.144 1.973 1.00 0.00 C ATOM 440 C VAL A 33 3.115 -6.934 1.575 1.00 0.00 C ATOM 441 O VAL A 33 1.916 -7.048 1.321 1.00 0.00 O ATOM 442 CB VAL A 33 3.075 -9.145 2.750 1.00 0.00 C ATOM 443 CG1 VAL A 33 2.486 -8.496 3.994 1.00 0.00 C ATOM 444 CG2 VAL A 33 1.977 -9.701 1.856 1.00 0.00 C ATOM 0 H VAL A 33 5.021 -6.803 3.180 1.00 0.00 H new ATOM 0 HA VAL A 33 4.332 -8.636 1.077 1.00 0.00 H new ATOM 0 HB VAL A 33 3.705 -9.975 3.070 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.869 -9.221 4.525 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.293 -8.159 4.645 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.873 -7.642 3.704 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.368 -10.405 2.423 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.350 -8.884 1.499 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.425 -10.213 1.005 1.00 0.00 H new ATOM 454 N GLN A 34 3.759 -5.773 1.530 1.00 0.00 N ATOM 455 CA GLN A 34 3.088 -4.536 1.174 1.00 0.00 C ATOM 456 C GLN A 34 2.965 -4.391 -0.338 1.00 0.00 C ATOM 457 O GLN A 34 3.887 -4.727 -1.080 1.00 0.00 O ATOM 458 CB GLN A 34 3.848 -3.358 1.758 1.00 0.00 C ATOM 459 CG GLN A 34 3.628 -3.216 3.250 1.00 0.00 C ATOM 460 CD GLN A 34 3.842 -1.799 3.741 1.00 0.00 C ATOM 461 OE1 GLN A 34 3.106 -1.307 4.595 1.00 0.00 O ATOM 462 NE2 GLN A 34 4.855 -1.135 3.200 1.00 0.00 N ATOM 0 H GLN A 34 4.752 -5.667 1.738 1.00 0.00 H new ATOM 0 HA GLN A 34 2.080 -4.557 1.588 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.913 -3.481 1.560 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.534 -2.442 1.258 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.614 -3.532 3.495 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.307 -3.886 3.778 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.440 -1.583 2.495 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.049 -0.176 3.490 1.00 0.00 H new ATOM 471 N LYS A 35 1.822 -3.891 -0.789 1.00 0.00 N ATOM 472 CA LYS A 35 1.575 -3.702 -2.201 1.00 0.00 C ATOM 473 C LYS A 35 2.035 -2.319 -2.638 1.00 0.00 C ATOM 474 O LYS A 35 2.031 -1.377 -1.851 1.00 0.00 O ATOM 475 CB LYS A 35 0.085 -3.874 -2.482 1.00 0.00 C ATOM 476 CG LYS A 35 -0.277 -5.251 -3.008 1.00 0.00 C ATOM 477 CD LYS A 35 0.152 -6.341 -2.041 1.00 0.00 C ATOM 478 CE LYS A 35 -0.805 -7.519 -2.072 1.00 0.00 C ATOM 479 NZ LYS A 35 -0.482 -8.533 -1.029 1.00 0.00 N ATOM 0 H LYS A 35 1.049 -3.609 -0.186 1.00 0.00 H new ATOM 0 HA LYS A 35 2.137 -4.446 -2.766 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.474 -3.686 -1.565 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.229 -3.123 -3.207 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.353 -5.309 -3.171 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.201 -5.411 -3.975 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.156 -6.680 -2.295 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.199 -5.935 -1.031 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.824 -7.161 -1.925 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.770 -7.988 -3.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.207 -9.426 -1.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.304 -8.189 -0.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.317 -8.693 -0.430 1.00 0.00 H new ATOM 493 N CYS A 36 2.434 -2.201 -3.893 1.00 0.00 N ATOM 494 CA CYS A 36 2.900 -0.925 -4.421 1.00 0.00 C ATOM 495 C CYS A 36 1.796 -0.234 -5.213 1.00 0.00 C ATOM 496 O CYS A 36 1.548 -0.565 -6.373 1.00 0.00 O ATOM 497 CB CYS A 36 4.133 -1.133 -5.303 1.00 0.00 C ATOM 498 SG CYS A 36 4.989 0.408 -5.765 1.00 0.00 S ATOM 0 H CYS A 36 2.446 -2.968 -4.565 1.00 0.00 H new ATOM 0 HA CYS A 36 3.173 -0.286 -3.581 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.835 -1.782 -4.780 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.832 -1.655 -6.211 1.00 0.00 H new ATOM 503 N CYS A 37 1.131 0.723 -4.574 1.00 0.00 N ATOM 504 CA CYS A 37 0.047 1.461 -5.211 1.00 0.00 C ATOM 505 C CYS A 37 0.288 2.964 -5.136 1.00 0.00 C ATOM 506 O CYS A 37 1.336 3.415 -4.675 1.00 0.00 O ATOM 507 CB CYS A 37 -1.287 1.113 -4.549 1.00 0.00 C ATOM 508 SG CYS A 37 -2.674 0.923 -5.715 1.00 0.00 S ATOM 0 H CYS A 37 1.325 1.006 -3.613 1.00 0.00 H new ATOM 0 HA CYS A 37 0.013 1.172 -6.262 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.170 0.186 -3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.537 1.893 -3.829 1.00 0.00 H new ATOM 513 N LYS A 38 -0.695 3.730 -5.593 1.00 0.00 N ATOM 514 CA LYS A 38 -0.600 5.185 -5.582 1.00 0.00 C ATOM 515 C LYS A 38 -1.413 5.774 -4.433 1.00 0.00 C ATOM 516 O LYS A 38 -2.643 5.813 -4.484 1.00 0.00 O ATOM 517 CB LYS A 38 -1.091 5.755 -6.915 1.00 0.00 C ATOM 518 CG LYS A 38 -1.057 7.273 -6.979 1.00 0.00 C ATOM 519 CD LYS A 38 -0.732 7.764 -8.381 1.00 0.00 C ATOM 520 CE LYS A 38 -0.824 9.279 -8.476 1.00 0.00 C ATOM 521 NZ LYS A 38 -1.115 9.731 -9.864 1.00 0.00 N ATOM 0 H LYS A 38 -1.568 3.368 -5.976 1.00 0.00 H new ATOM 0 HA LYS A 38 0.446 5.458 -5.439 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.477 5.352 -7.721 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.112 5.415 -7.092 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -2.022 7.673 -6.667 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.313 7.651 -6.278 1.00 0.00 H new ATOM 0 HD2 LYS A 38 0.272 7.441 -8.657 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.420 7.311 -9.095 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.605 9.638 -7.806 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.113 9.722 -8.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -1.170 10.769 -9.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.357 9.410 -10.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -2.022 9.330 -10.177 1.00 0.00 H new ATOM 535 N ASN A 39 -0.719 6.233 -3.396 1.00 0.00 N ATOM 536 CA ASN A 39 -1.376 6.822 -2.235 1.00 0.00 C ATOM 537 C ASN A 39 -0.351 7.339 -1.232 1.00 0.00 C ATOM 538 O ASN A 39 0.855 7.187 -1.427 1.00 0.00 O ATOM 539 CB ASN A 39 -2.290 5.794 -1.565 1.00 0.00 C ATOM 540 CG ASN A 39 -1.536 4.564 -1.102 1.00 0.00 C ATOM 541 OD1 ASN A 39 -0.863 3.900 -1.892 1.00 0.00 O ATOM 542 ND2 ASN A 39 -1.643 4.251 0.184 1.00 0.00 N ATOM 0 H ASN A 39 0.299 6.208 -3.336 1.00 0.00 H new ATOM 0 HA ASN A 39 -1.977 7.664 -2.578 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -2.786 6.255 -0.711 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -3.071 5.496 -2.265 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.157 3.433 0.552 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.211 4.828 0.804 1.00 0.00 H new ATOM 549 N GLY A 40 -0.839 7.950 -0.157 1.00 0.00 N ATOM 550 CA GLY A 40 0.049 8.480 0.862 1.00 0.00 C ATOM 551 C GLY A 40 0.660 9.809 0.465 1.00 0.00 C ATOM 552 O GLY A 40 0.455 10.820 1.138 1.00 0.00 O ATOM 0 H GLY A 40 -1.833 8.088 0.027 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.504 8.602 1.794 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.845 7.761 1.055 1.00 0.00 H new ATOM 556 N CYS A 41 1.411 9.809 -0.630 1.00 0.00 N ATOM 557 CA CYS A 41 2.054 11.024 -1.118 1.00 0.00 C ATOM 558 C CYS A 41 2.521 10.848 -2.558 1.00 0.00 C ATOM 559 O CYS A 41 1.992 11.479 -3.473 1.00 0.00 O ATOM 560 CB CYS A 41 3.241 11.393 -0.223 1.00 0.00 C ATOM 561 SG CYS A 41 3.601 13.178 -0.165 1.00 0.00 S ATOM 0 H CYS A 41 1.590 8.981 -1.198 1.00 0.00 H new ATOM 0 HA CYS A 41 1.323 11.832 -1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.043 11.040 0.789 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.127 10.866 -0.577 1.00 0.00 H new ATOM 566 N GLY A 42 3.511 9.983 -2.755 1.00 0.00 N ATOM 567 CA GLY A 42 4.027 9.739 -4.089 1.00 0.00 C ATOM 568 C GLY A 42 3.028 9.016 -4.970 1.00 0.00 C ATOM 569 O GLY A 42 1.823 9.065 -4.722 1.00 0.00 O ATOM 0 H GLY A 42 3.965 9.447 -2.015 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.295 10.689 -4.552 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.941 9.149 -4.020 1.00 0.00 H new ATOM 573 N PHE A 43 3.528 8.344 -6.001 1.00 0.00 N ATOM 574 CA PHE A 43 2.666 7.607 -6.920 1.00 0.00 C ATOM 575 C PHE A 43 2.982 6.112 -6.909 1.00 0.00 C ATOM 576 O PHE A 43 2.237 5.310 -7.471 1.00 0.00 O ATOM 577 CB PHE A 43 2.802 8.162 -8.341 1.00 0.00 C ATOM 578 CG PHE A 43 4.214 8.188 -8.854 1.00 0.00 C ATOM 579 CD1 PHE A 43 5.113 9.139 -8.402 1.00 0.00 C ATOM 580 CD2 PHE A 43 4.639 7.261 -9.792 1.00 0.00 C ATOM 581 CE1 PHE A 43 6.412 9.167 -8.877 1.00 0.00 C ATOM 582 CE2 PHE A 43 5.936 7.283 -10.270 1.00 0.00 C ATOM 583 CZ PHE A 43 6.823 8.238 -9.811 1.00 0.00 C ATOM 0 H PHE A 43 4.523 8.294 -6.222 1.00 0.00 H new ATOM 0 HA PHE A 43 1.638 7.736 -6.582 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.192 7.560 -9.015 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.399 9.174 -8.365 1.00 0.00 H new ATOM 0 HD1 PHE A 43 4.796 9.867 -7.670 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.949 6.513 -10.154 1.00 0.00 H new ATOM 0 HE1 PHE A 43 7.103 9.915 -8.517 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.255 6.555 -11.001 1.00 0.00 H new ATOM 0 HZ PHE A 43 7.837 8.257 -10.183 1.00 0.00 H new ATOM 593 N MET A 44 4.086 5.738 -6.264 1.00 0.00 N ATOM 594 CA MET A 44 4.486 4.338 -6.184 1.00 0.00 C ATOM 595 C MET A 44 5.070 4.015 -4.812 1.00 0.00 C ATOM 596 O MET A 44 6.281 3.851 -4.663 1.00 0.00 O ATOM 597 CB MET A 44 5.508 4.012 -7.275 1.00 0.00 C ATOM 598 CG MET A 44 4.969 4.182 -8.686 1.00 0.00 C ATOM 599 SD MET A 44 5.193 2.709 -9.703 1.00 0.00 S ATOM 600 CE MET A 44 3.924 1.638 -9.031 1.00 0.00 C ATOM 0 H MET A 44 4.717 6.385 -5.791 1.00 0.00 H new ATOM 0 HA MET A 44 3.597 3.725 -6.334 1.00 0.00 H new ATOM 0 HB2 MET A 44 6.379 4.655 -7.148 1.00 0.00 H new ATOM 0 HB3 MET A 44 5.848 2.984 -7.147 1.00 0.00 H new ATOM 0 HG2 MET A 44 3.908 4.426 -8.638 1.00 0.00 H new ATOM 0 HG3 MET A 44 5.469 5.026 -9.162 1.00 0.00 H new ATOM 0 HE1 MET A 44 4.323 0.630 -8.914 1.00 0.00 H new ATOM 0 HE2 MET A 44 3.605 2.017 -8.060 1.00 0.00 H new ATOM 0 HE3 MET A 44 3.071 1.614 -9.709 1.00 0.00 H new ATOM 610 N THR A 45 4.201 3.925 -3.809 1.00 0.00 N ATOM 611 CA THR A 45 4.631 3.622 -2.449 1.00 0.00 C ATOM 612 C THR A 45 4.051 2.291 -1.978 1.00 0.00 C ATOM 613 O THR A 45 3.155 1.734 -2.613 1.00 0.00 O ATOM 614 CB THR A 45 4.208 4.740 -1.496 1.00 0.00 C ATOM 615 OG1 THR A 45 2.803 4.739 -1.313 1.00 0.00 O ATOM 616 CG2 THR A 45 4.607 6.119 -1.976 1.00 0.00 C ATOM 0 H THR A 45 3.195 4.058 -3.913 1.00 0.00 H new ATOM 0 HA THR A 45 5.718 3.545 -2.448 1.00 0.00 H new ATOM 0 HB THR A 45 4.728 4.534 -0.561 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.459 5.650 -1.420 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.277 6.865 -1.254 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.691 6.169 -2.079 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.141 6.317 -2.941 1.00 0.00 H new ATOM 624 N CYS A 46 4.569 1.786 -0.861 1.00 0.00 N ATOM 625 CA CYS A 46 4.101 0.522 -0.309 1.00 0.00 C ATOM 626 C CYS A 46 3.025 0.751 0.746 1.00 0.00 C ATOM 627 O CYS A 46 3.121 1.665 1.564 1.00 0.00 O ATOM 628 CB CYS A 46 5.263 -0.261 0.299 1.00 0.00 C ATOM 629 SG CYS A 46 6.621 -0.601 -0.866 1.00 0.00 S ATOM 0 H CYS A 46 5.311 2.233 -0.323 1.00 0.00 H new ATOM 0 HA CYS A 46 3.669 -0.058 -1.125 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.658 0.297 1.148 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.886 -1.207 0.687 1.00 0.00 H new ATOM 634 N THR A 47 2.002 -0.092 0.715 1.00 0.00 N ATOM 635 CA THR A 47 0.898 0.000 1.661 1.00 0.00 C ATOM 636 C THR A 47 0.445 -1.387 2.104 1.00 0.00 C ATOM 637 O THR A 47 0.995 -2.399 1.667 1.00 0.00 O ATOM 638 CB THR A 47 -0.273 0.758 1.032 1.00 0.00 C ATOM 639 OG1 THR A 47 -1.293 0.987 1.988 1.00 0.00 O ATOM 640 CG2 THR A 47 -0.898 0.034 -0.142 1.00 0.00 C ATOM 0 H THR A 47 1.914 -0.852 0.040 1.00 0.00 H new ATOM 0 HA THR A 47 1.245 0.544 2.539 1.00 0.00 H new ATOM 0 HB THR A 47 0.151 1.696 0.673 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.032 1.474 1.567 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.721 0.628 -0.539 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.149 -0.113 -0.920 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.275 -0.935 0.187 1.00 0.00 H new ATOM 648 N THR A 48 -0.563 -1.427 2.968 1.00 0.00 N ATOM 649 CA THR A 48 -1.093 -2.691 3.464 1.00 0.00 C ATOM 650 C THR A 48 -1.945 -3.378 2.397 1.00 0.00 C ATOM 651 O THR A 48 -2.760 -2.734 1.737 1.00 0.00 O ATOM 652 CB THR A 48 -1.924 -2.458 4.723 1.00 0.00 C ATOM 653 OG1 THR A 48 -1.202 -1.688 5.668 1.00 0.00 O ATOM 654 CG2 THR A 48 -2.351 -3.739 5.406 1.00 0.00 C ATOM 0 H THR A 48 -1.029 -0.599 3.339 1.00 0.00 H new ATOM 0 HA THR A 48 -0.252 -3.341 3.707 1.00 0.00 H new ATOM 0 HB THR A 48 -2.816 -1.931 4.384 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.753 -1.549 6.466 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.938 -3.500 6.293 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.955 -4.333 4.720 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.468 -4.308 5.697 1.00 0.00 H new ATOM 662 N PRO A 49 -1.765 -4.698 2.208 1.00 0.00 N ATOM 663 CA PRO A 49 -2.523 -5.462 1.212 1.00 0.00 C ATOM 664 C PRO A 49 -3.969 -5.696 1.636 1.00 0.00 C ATOM 665 O PRO A 49 -4.245 -5.989 2.800 1.00 0.00 O ATOM 666 CB PRO A 49 -1.765 -6.788 1.140 1.00 0.00 C ATOM 667 CG PRO A 49 -1.147 -6.940 2.485 1.00 0.00 C ATOM 668 CD PRO A 49 -0.811 -5.548 2.948 1.00 0.00 C ATOM 0 HA PRO A 49 -2.590 -4.938 0.258 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.437 -7.617 0.916 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -1.008 -6.770 0.356 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.834 -7.426 3.177 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -0.253 -7.561 2.435 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -0.933 -5.443 4.026 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.222 -5.287 2.717 1.00 0.00 H new ATOM 676 N VAL A 50 -4.890 -5.567 0.686 1.00 0.00 N ATOM 677 CA VAL A 50 -6.307 -5.766 0.965 1.00 0.00 C ATOM 678 C VAL A 50 -6.822 -7.049 0.312 1.00 0.00 C ATOM 679 O VAL A 50 -6.827 -7.170 -0.914 1.00 0.00 O ATOM 680 CB VAL A 50 -7.148 -4.573 0.468 1.00 0.00 C ATOM 681 CG1 VAL A 50 -7.059 -4.441 -1.045 1.00 0.00 C ATOM 682 CG2 VAL A 50 -8.596 -4.717 0.914 1.00 0.00 C ATOM 0 H VAL A 50 -4.680 -5.326 -0.283 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.410 -5.848 2.047 1.00 0.00 H new ATOM 0 HB VAL A 50 -6.743 -3.662 0.910 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -7.660 -3.593 -1.372 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -6.020 -4.283 -1.336 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -7.432 -5.352 -1.512 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -9.174 -3.866 0.554 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -9.013 -5.638 0.505 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -8.640 -4.751 2.003 1.00 0.00 H new ATOM 692 N PRO A 51 -7.267 -8.030 1.120 1.00 0.00 N ATOM 693 CA PRO A 51 -7.783 -9.302 0.603 1.00 0.00 C ATOM 694 C PRO A 51 -8.860 -9.101 -0.458 1.00 0.00 C ATOM 695 O PRO A 51 -9.922 -8.535 -0.122 1.00 0.00 O ATOM 696 CB PRO A 51 -8.374 -9.978 1.841 1.00 0.00 C ATOM 697 CG PRO A 51 -7.620 -9.397 2.986 1.00 0.00 C ATOM 698 CD PRO A 51 -7.302 -7.980 2.594 1.00 0.00 C ATOM 699 OXT PRO A 51 -8.633 -9.512 -1.617 1.00 1.00 O ATOM 0 HA PRO A 51 -7.005 -9.887 0.113 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -9.442 -9.779 1.929 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -8.254 -11.060 1.796 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -8.214 -9.426 3.900 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -6.709 -9.962 3.181 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -8.060 -7.284 2.954 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -6.348 -7.654 3.007 1.00 0.00 H new TER 707 PRO A 51