USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 359 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 72 SER OG : rot 180:sc= 0.0161 USER MOD Single : A 75 THR OG1 : rot -130:sc= -0.412 USER MOD Single : A 78 ASN : amide:sc= -2.23! C(o=-2.2!,f=-5.5!) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 LYS NZ :NH3+ -124:sc= -0.0118 (180deg=-0.263) USER MOD Single : A 85 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0.0721 USER MOD Single : A 91 HIS : no HD1:sc= -8.41! C(o=-8.4!,f=-11!) USER MOD Single : A 105 THR OG1 : rot 180:sc= 0.0121 USER MOD Single : A 106 THR OG1 : rot 79:sc= 0.677 USER MOD Single : A 107 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 ASN : amide:sc= -0.33 K(o=-0.33,f=-3!) USER MOD Single : A 111 SER OG : rot 180:sc= -1.1 USER MOD Single : A 119 ASN : amide:sc= -0.0158 X(o=-0.016,f=-0.0014) USER MOD Single : A 120 SER OG : rot -170:sc= -0.547 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 71 16.890 -10.372 1.486 1.00 0.00 N ATOM 2 CA LEU A 71 17.065 -10.803 0.106 1.00 0.00 C ATOM 3 C LEU A 71 17.681 -9.689 -0.734 1.00 0.00 C ATOM 4 O LEU A 71 17.525 -8.510 -0.425 1.00 0.00 O ATOM 5 CB LEU A 71 15.723 -11.228 -0.492 1.00 0.00 C ATOM 6 CG LEU A 71 15.810 -11.926 -1.851 1.00 0.00 C ATOM 7 CD1 LEU A 71 14.867 -13.118 -1.904 1.00 0.00 C ATOM 8 CD2 LEU A 71 15.498 -10.947 -2.974 1.00 0.00 C ATOM 0 HA LEU A 71 17.742 -11.657 0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 71 15.225 -11.896 0.211 1.00 0.00 H new ATOM 0 HB3 LEU A 71 15.092 -10.345 -0.594 1.00 0.00 H new ATOM 0 HG LEU A 71 16.829 -12.290 -1.984 1.00 0.00 H new ATOM 0 HD11 LEU A 71 14.944 -13.600 -2.879 1.00 0.00 H new ATOM 0 HD12 LEU A 71 15.137 -13.830 -1.124 1.00 0.00 H new ATOM 0 HD13 LEU A 71 13.843 -12.779 -1.747 1.00 0.00 H new ATOM 0 HD21 LEU A 71 15.565 -11.460 -3.933 1.00 0.00 H new ATOM 0 HD22 LEU A 71 14.491 -10.552 -2.843 1.00 0.00 H new ATOM 0 HD23 LEU A 71 16.215 -10.127 -2.951 1.00 0.00 H new ATOM 20 N SER A 72 18.383 -10.072 -1.793 1.00 0.00 N ATOM 21 CA SER A 72 19.025 -9.105 -2.677 1.00 0.00 C ATOM 22 C SER A 72 18.213 -8.915 -3.957 1.00 0.00 C ATOM 23 O SER A 72 17.921 -9.879 -4.665 1.00 0.00 O ATOM 24 CB SER A 72 20.444 -9.559 -3.020 1.00 0.00 C ATOM 25 OG SER A 72 20.573 -10.965 -2.906 1.00 0.00 O ATOM 0 H SER A 72 18.523 -11.046 -2.062 1.00 0.00 H new ATOM 0 HA SER A 72 19.075 -8.149 -2.155 1.00 0.00 H new ATOM 0 HB2 SER A 72 20.692 -9.249 -4.035 1.00 0.00 H new ATOM 0 HB3 SER A 72 21.156 -9.071 -2.355 1.00 0.00 H new ATOM 0 HG SER A 72 21.489 -11.229 -3.132 1.00 0.00 H new ATOM 31 N CYS A 73 17.853 -7.669 -4.247 1.00 0.00 N ATOM 32 CA CYS A 73 17.074 -7.357 -5.442 1.00 0.00 C ATOM 33 C CYS A 73 17.724 -6.235 -6.245 1.00 0.00 C ATOM 34 O CYS A 73 18.584 -5.511 -5.740 1.00 0.00 O ATOM 35 CB CYS A 73 15.647 -6.964 -5.058 1.00 0.00 C ATOM 36 SG CYS A 73 15.542 -5.513 -3.961 1.00 0.00 S ATOM 0 H CYS A 73 18.087 -6.859 -3.673 1.00 0.00 H new ATOM 0 HA CYS A 73 17.044 -8.251 -6.065 1.00 0.00 H new ATOM 0 HB2 CYS A 73 15.081 -6.760 -5.967 1.00 0.00 H new ATOM 0 HB3 CYS A 73 15.168 -7.812 -4.568 1.00 0.00 H new ATOM 41 N LEU A 74 17.306 -6.095 -7.501 1.00 0.00 N ATOM 42 CA LEU A 74 17.842 -5.061 -8.379 1.00 0.00 C ATOM 43 C LEU A 74 16.927 -3.843 -8.408 1.00 0.00 C ATOM 44 O LEU A 74 15.747 -3.948 -8.740 1.00 0.00 O ATOM 45 CB LEU A 74 18.025 -5.610 -9.795 1.00 0.00 C ATOM 46 CG LEU A 74 19.306 -6.420 -10.016 1.00 0.00 C ATOM 47 CD1 LEU A 74 18.987 -7.899 -10.162 1.00 0.00 C ATOM 48 CD2 LEU A 74 20.056 -5.912 -11.240 1.00 0.00 C ATOM 0 H LEU A 74 16.596 -6.687 -7.933 1.00 0.00 H new ATOM 0 HA LEU A 74 18.812 -4.754 -7.987 1.00 0.00 H new ATOM 0 HB2 LEU A 74 17.169 -6.240 -10.038 1.00 0.00 H new ATOM 0 HB3 LEU A 74 18.016 -4.775 -10.496 1.00 0.00 H new ATOM 0 HG LEU A 74 19.946 -6.292 -9.143 1.00 0.00 H new ATOM 0 HD11 LEU A 74 19.910 -8.457 -10.318 1.00 0.00 H new ATOM 0 HD12 LEU A 74 18.496 -8.256 -9.257 1.00 0.00 H new ATOM 0 HD13 LEU A 74 18.326 -8.046 -11.016 1.00 0.00 H new ATOM 0 HD21 LEU A 74 20.963 -6.500 -11.381 1.00 0.00 H new ATOM 0 HD22 LEU A 74 19.421 -6.007 -12.121 1.00 0.00 H new ATOM 0 HD23 LEU A 74 20.321 -4.865 -11.096 1.00 0.00 H new ATOM 60 N THR A 75 17.482 -2.687 -8.059 1.00 0.00 N ATOM 61 CA THR A 75 16.721 -1.444 -8.046 1.00 0.00 C ATOM 62 C THR A 75 16.382 -1.008 -9.469 1.00 0.00 C ATOM 63 O THR A 75 16.919 -1.550 -10.432 1.00 0.00 O ATOM 64 CB THR A 75 17.523 -0.349 -7.339 1.00 0.00 C ATOM 65 OG1 THR A 75 18.913 -0.582 -7.471 1.00 0.00 O ATOM 66 CG2 THR A 75 17.214 -0.241 -5.862 1.00 0.00 C ATOM 0 H THR A 75 18.458 -2.586 -7.781 1.00 0.00 H new ATOM 0 HA THR A 75 15.790 -1.612 -7.505 1.00 0.00 H new ATOM 0 HB THR A 75 17.231 0.582 -7.824 1.00 0.00 H new ATOM 0 HG1 THR A 75 19.340 -0.524 -6.591 1.00 0.00 H new ATOM 0 HG21 THR A 75 17.816 0.554 -5.421 1.00 0.00 H new ATOM 0 HG22 THR A 75 16.157 -0.012 -5.727 1.00 0.00 H new ATOM 0 HG23 THR A 75 17.446 -1.186 -5.372 1.00 0.00 H new ATOM 74 N PRO A 76 15.479 -0.021 -9.628 1.00 0.00 N ATOM 75 CA PRO A 76 15.082 0.477 -10.947 1.00 0.00 C ATOM 76 C PRO A 76 16.289 0.827 -11.815 1.00 0.00 C ATOM 77 O PRO A 76 16.207 0.805 -13.044 1.00 0.00 O ATOM 78 CB PRO A 76 14.256 1.736 -10.638 1.00 0.00 C ATOM 79 CG PRO A 76 14.462 2.010 -9.183 1.00 0.00 C ATOM 80 CD PRO A 76 14.777 0.688 -8.550 1.00 0.00 C ATOM 0 HA PRO A 76 14.527 -0.273 -11.511 1.00 0.00 H new ATOM 0 HB2 PRO A 76 14.586 2.579 -11.245 1.00 0.00 H new ATOM 0 HB3 PRO A 76 13.201 1.576 -10.860 1.00 0.00 H new ATOM 0 HG2 PRO A 76 15.277 2.718 -9.032 1.00 0.00 H new ATOM 0 HG3 PRO A 76 13.569 2.451 -8.740 1.00 0.00 H new ATOM 0 HD2 PRO A 76 15.402 0.801 -7.664 1.00 0.00 H new ATOM 0 HD3 PRO A 76 13.875 0.162 -8.239 1.00 0.00 H new ATOM 88 N ASP A 77 17.408 1.144 -11.170 1.00 0.00 N ATOM 89 CA ASP A 77 18.632 1.492 -11.883 1.00 0.00 C ATOM 90 C ASP A 77 19.518 0.264 -12.099 1.00 0.00 C ATOM 91 O ASP A 77 20.634 0.377 -12.608 1.00 0.00 O ATOM 92 CB ASP A 77 19.404 2.566 -11.113 1.00 0.00 C ATOM 93 CG ASP A 77 19.310 3.929 -11.771 1.00 0.00 C ATOM 94 OD1 ASP A 77 20.023 4.156 -12.770 1.00 0.00 O ATOM 95 OD2 ASP A 77 18.522 4.768 -11.286 1.00 0.00 O ATOM 0 H ASP A 77 17.492 1.167 -10.154 1.00 0.00 H new ATOM 0 HA ASP A 77 18.351 1.883 -12.861 1.00 0.00 H new ATOM 0 HB2 ASP A 77 19.017 2.629 -10.096 1.00 0.00 H new ATOM 0 HB3 ASP A 77 20.451 2.273 -11.038 1.00 0.00 H new ATOM 100 N ASN A 78 19.017 -0.908 -11.712 1.00 0.00 N ATOM 101 CA ASN A 78 19.763 -2.153 -11.865 1.00 0.00 C ATOM 102 C ASN A 78 20.983 -2.179 -10.951 1.00 0.00 C ATOM 103 O ASN A 78 22.040 -2.694 -11.320 1.00 0.00 O ATOM 104 CB ASN A 78 20.189 -2.344 -13.326 1.00 0.00 C ATOM 105 CG ASN A 78 19.480 -3.510 -13.986 1.00 0.00 C ATOM 106 OD1 ASN A 78 19.785 -4.671 -13.717 1.00 0.00 O ATOM 107 ND2 ASN A 78 18.525 -3.203 -14.859 1.00 0.00 N ATOM 0 H ASN A 78 18.095 -1.020 -11.289 1.00 0.00 H new ATOM 0 HA ASN A 78 19.108 -2.975 -11.578 1.00 0.00 H new ATOM 0 HB2 ASN A 78 19.980 -1.432 -13.885 1.00 0.00 H new ATOM 0 HB3 ASN A 78 21.266 -2.505 -13.370 1.00 0.00 H new ATOM 0 HD21 ASN A 78 18.012 -3.945 -15.336 1.00 0.00 H new ATOM 0 HD22 ASN A 78 18.305 -2.226 -15.052 1.00 0.00 H new ATOM 114 N LYS A 79 20.828 -1.630 -9.752 1.00 0.00 N ATOM 115 CA LYS A 79 21.914 -1.601 -8.780 1.00 0.00 C ATOM 116 C LYS A 79 21.649 -2.598 -7.655 1.00 0.00 C ATOM 117 O LYS A 79 20.526 -2.698 -7.162 1.00 0.00 O ATOM 118 CB LYS A 79 22.078 -0.194 -8.204 1.00 0.00 C ATOM 119 CG LYS A 79 22.326 0.871 -9.259 1.00 0.00 C ATOM 120 CD LYS A 79 23.259 1.957 -8.745 1.00 0.00 C ATOM 121 CE LYS A 79 23.625 2.943 -9.842 1.00 0.00 C ATOM 122 NZ LYS A 79 24.643 3.929 -9.386 1.00 0.00 N ATOM 0 H LYS A 79 19.961 -1.199 -9.430 1.00 0.00 H new ATOM 0 HA LYS A 79 22.836 -1.882 -9.288 1.00 0.00 H new ATOM 0 HB2 LYS A 79 21.181 0.066 -7.641 1.00 0.00 H new ATOM 0 HB3 LYS A 79 22.908 -0.194 -7.498 1.00 0.00 H new ATOM 0 HG2 LYS A 79 22.757 0.411 -10.148 1.00 0.00 H new ATOM 0 HG3 LYS A 79 21.377 1.316 -9.558 1.00 0.00 H new ATOM 0 HD2 LYS A 79 22.782 2.488 -7.922 1.00 0.00 H new ATOM 0 HD3 LYS A 79 24.166 1.501 -8.347 1.00 0.00 H new ATOM 0 HE2 LYS A 79 24.008 2.399 -10.706 1.00 0.00 H new ATOM 0 HE3 LYS A 79 22.729 3.471 -10.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 24.865 4.583 -10.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 24.269 4.466 -8.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 25.507 3.428 -9.098 1.00 0.00 H new ATOM 136 N PRO A 80 22.677 -3.354 -7.233 1.00 0.00 N ATOM 137 CA PRO A 80 22.534 -4.343 -6.164 1.00 0.00 C ATOM 138 C PRO A 80 21.933 -3.745 -4.899 1.00 0.00 C ATOM 139 O PRO A 80 22.513 -2.850 -4.283 1.00 0.00 O ATOM 140 CB PRO A 80 23.970 -4.823 -5.903 1.00 0.00 C ATOM 141 CG PRO A 80 24.855 -3.853 -6.615 1.00 0.00 C ATOM 142 CD PRO A 80 24.048 -3.311 -7.757 1.00 0.00 C ATOM 0 HA PRO A 80 21.856 -5.147 -6.451 1.00 0.00 H new ATOM 0 HB2 PRO A 80 24.189 -4.842 -4.835 1.00 0.00 H new ATOM 0 HB3 PRO A 80 24.118 -5.836 -6.277 1.00 0.00 H new ATOM 0 HG2 PRO A 80 25.171 -3.052 -5.947 1.00 0.00 H new ATOM 0 HG3 PRO A 80 25.759 -4.343 -6.975 1.00 0.00 H new ATOM 0 HD2 PRO A 80 24.349 -2.297 -8.020 1.00 0.00 H new ATOM 0 HD3 PRO A 80 24.158 -3.919 -8.655 1.00 0.00 H new ATOM 150 N GLY A 81 20.767 -4.250 -4.518 1.00 0.00 N ATOM 151 CA GLY A 81 20.098 -3.762 -3.327 1.00 0.00 C ATOM 152 C GLY A 81 19.543 -4.887 -2.479 1.00 0.00 C ATOM 153 O GLY A 81 20.036 -6.013 -2.532 1.00 0.00 O ATOM 0 H GLY A 81 20.271 -4.991 -5.014 1.00 0.00 H new ATOM 0 HA2 GLY A 81 20.799 -3.175 -2.734 1.00 0.00 H new ATOM 0 HA3 GLY A 81 19.287 -3.094 -3.616 1.00 0.00 H new ATOM 157 N LYS A 82 18.513 -4.585 -1.694 1.00 0.00 N ATOM 158 CA LYS A 82 17.898 -5.588 -0.835 1.00 0.00 C ATOM 159 C LYS A 82 16.377 -5.537 -0.933 1.00 0.00 C ATOM 160 O LYS A 82 15.791 -4.474 -1.139 1.00 0.00 O ATOM 161 CB LYS A 82 18.335 -5.384 0.616 1.00 0.00 C ATOM 162 CG LYS A 82 19.768 -5.812 0.885 1.00 0.00 C ATOM 163 CD LYS A 82 20.307 -5.188 2.162 1.00 0.00 C ATOM 164 CE LYS A 82 21.014 -3.871 1.883 1.00 0.00 C ATOM 165 NZ LYS A 82 20.120 -2.701 2.104 1.00 0.00 N ATOM 0 H LYS A 82 18.090 -3.659 -1.636 1.00 0.00 H new ATOM 0 HA LYS A 82 18.230 -6.569 -1.174 1.00 0.00 H new ATOM 0 HB2 LYS A 82 18.224 -4.331 0.876 1.00 0.00 H new ATOM 0 HB3 LYS A 82 17.668 -5.946 1.270 1.00 0.00 H new ATOM 0 HG2 LYS A 82 19.816 -6.898 0.962 1.00 0.00 H new ATOM 0 HG3 LYS A 82 20.399 -5.524 0.044 1.00 0.00 H new ATOM 0 HD2 LYS A 82 19.487 -5.021 2.861 1.00 0.00 H new ATOM 0 HD3 LYS A 82 21.000 -5.879 2.642 1.00 0.00 H new ATOM 0 HE2 LYS A 82 21.889 -3.786 2.527 1.00 0.00 H new ATOM 0 HE3 LYS A 82 21.374 -3.863 0.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 20.080 -2.126 1.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 19.164 -3.035 2.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 20.490 -2.124 2.886 1.00 0.00 H new ATOM 179 N CYS A 83 15.743 -6.697 -0.785 1.00 0.00 N ATOM 180 CA CYS A 83 14.291 -6.793 -0.858 1.00 0.00 C ATOM 181 C CYS A 83 13.699 -7.092 0.516 1.00 0.00 C ATOM 182 O CYS A 83 14.097 -8.050 1.181 1.00 0.00 O ATOM 183 CB CYS A 83 13.884 -7.885 -1.850 1.00 0.00 C ATOM 184 SG CYS A 83 12.129 -7.829 -2.342 1.00 0.00 S ATOM 0 H CYS A 83 16.215 -7.585 -0.613 1.00 0.00 H new ATOM 0 HA CYS A 83 13.902 -5.835 -1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 83 14.503 -7.799 -2.743 1.00 0.00 H new ATOM 0 HB3 CYS A 83 14.095 -8.859 -1.408 1.00 0.00 H new ATOM 189 N VAL A 84 12.746 -6.263 0.930 1.00 0.00 N ATOM 190 CA VAL A 84 12.093 -6.429 2.222 1.00 0.00 C ATOM 191 C VAL A 84 10.607 -6.097 2.128 1.00 0.00 C ATOM 192 O VAL A 84 10.179 -5.371 1.231 1.00 0.00 O ATOM 193 CB VAL A 84 12.740 -5.539 3.300 1.00 0.00 C ATOM 194 CG1 VAL A 84 14.177 -5.969 3.554 1.00 0.00 C ATOM 195 CG2 VAL A 84 12.676 -4.075 2.894 1.00 0.00 C ATOM 0 H VAL A 84 12.409 -5.468 0.387 1.00 0.00 H new ATOM 0 HA VAL A 84 12.215 -7.474 2.508 1.00 0.00 H new ATOM 0 HB VAL A 84 12.180 -5.658 4.228 1.00 0.00 H new ATOM 0 HG11 VAL A 84 14.618 -5.329 4.318 1.00 0.00 H new ATOM 0 HG12 VAL A 84 14.192 -7.004 3.894 1.00 0.00 H new ATOM 0 HG13 VAL A 84 14.751 -5.882 2.632 1.00 0.00 H new ATOM 0 HG21 VAL A 84 13.138 -3.462 3.668 1.00 0.00 H new ATOM 0 HG22 VAL A 84 13.209 -3.935 1.954 1.00 0.00 H new ATOM 0 HG23 VAL A 84 11.635 -3.777 2.769 1.00 0.00 H new ATOM 205 N ASN A 85 9.824 -6.636 3.058 1.00 0.00 N ATOM 206 CA ASN A 85 8.383 -6.399 3.080 1.00 0.00 C ATOM 207 C ASN A 85 8.066 -4.907 3.007 1.00 0.00 C ATOM 208 O ASN A 85 8.967 -4.070 2.977 1.00 0.00 O ATOM 209 CB ASN A 85 7.767 -7.000 4.344 1.00 0.00 C ATOM 210 CG ASN A 85 7.386 -8.456 4.167 1.00 0.00 C ATOM 211 OD1 ASN A 85 8.241 -9.308 3.923 1.00 0.00 O ATOM 212 ND2 ASN A 85 6.096 -8.750 4.287 1.00 0.00 N ATOM 0 H ASN A 85 10.163 -7.240 3.807 1.00 0.00 H new ATOM 0 HA ASN A 85 7.951 -6.883 2.204 1.00 0.00 H new ATOM 0 HB2 ASN A 85 8.475 -6.911 5.168 1.00 0.00 H new ATOM 0 HB3 ASN A 85 6.882 -6.427 4.621 1.00 0.00 H new ATOM 0 HD21 ASN A 85 5.780 -9.714 4.176 1.00 0.00 H new ATOM 0 HD22 ASN A 85 5.422 -8.012 4.490 1.00 0.00 H new ATOM 219 N ILE A 86 6.776 -4.584 2.977 1.00 0.00 N ATOM 220 CA ILE A 86 6.334 -3.196 2.906 1.00 0.00 C ATOM 221 C ILE A 86 6.377 -2.520 4.277 1.00 0.00 C ATOM 222 O ILE A 86 6.065 -1.335 4.404 1.00 0.00 O ATOM 223 CB ILE A 86 4.905 -3.097 2.335 1.00 0.00 C ATOM 224 CG1 ILE A 86 3.877 -3.627 3.343 1.00 0.00 C ATOM 225 CG2 ILE A 86 4.814 -3.868 1.029 1.00 0.00 C ATOM 226 CD1 ILE A 86 2.953 -2.557 3.883 1.00 0.00 C ATOM 0 H ILE A 86 6.018 -5.266 3.001 1.00 0.00 H new ATOM 0 HA ILE A 86 7.025 -2.679 2.239 1.00 0.00 H new ATOM 0 HB ILE A 86 4.680 -2.048 2.143 1.00 0.00 H new ATOM 0 HG12 ILE A 86 3.280 -4.404 2.866 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.404 -4.095 4.175 1.00 0.00 H new ATOM 0 HG21 ILE A 86 3.802 -3.793 0.632 1.00 0.00 H new ATOM 0 HG22 ILE A 86 5.518 -3.449 0.310 1.00 0.00 H new ATOM 0 HG23 ILE A 86 5.057 -4.915 1.207 1.00 0.00 H new ATOM 0 HD11 ILE A 86 2.253 -3.003 4.589 1.00 0.00 H new ATOM 0 HD12 ILE A 86 3.540 -1.791 4.389 1.00 0.00 H new ATOM 0 HD13 ILE A 86 2.399 -2.105 3.060 1.00 0.00 H new ATOM 238 N LYS A 87 6.761 -3.279 5.298 1.00 0.00 N ATOM 239 CA LYS A 87 6.843 -2.751 6.656 1.00 0.00 C ATOM 240 C LYS A 87 8.292 -2.695 7.132 1.00 0.00 C ATOM 241 O LYS A 87 8.563 -2.699 8.333 1.00 0.00 O ATOM 242 CB LYS A 87 6.011 -3.612 7.610 1.00 0.00 C ATOM 243 CG LYS A 87 4.717 -2.951 8.056 1.00 0.00 C ATOM 244 CD LYS A 87 3.672 -2.969 6.953 1.00 0.00 C ATOM 245 CE LYS A 87 2.350 -2.390 7.428 1.00 0.00 C ATOM 246 NZ LYS A 87 2.223 -0.943 7.096 1.00 0.00 N ATOM 0 H LYS A 87 7.020 -4.262 5.211 1.00 0.00 H new ATOM 0 HA LYS A 87 6.443 -1.737 6.651 1.00 0.00 H new ATOM 0 HB2 LYS A 87 5.776 -4.558 7.121 1.00 0.00 H new ATOM 0 HB3 LYS A 87 6.610 -3.848 8.489 1.00 0.00 H new ATOM 0 HG2 LYS A 87 4.329 -3.466 8.935 1.00 0.00 H new ATOM 0 HG3 LYS A 87 4.917 -1.921 8.352 1.00 0.00 H new ATOM 0 HD2 LYS A 87 4.034 -2.398 6.098 1.00 0.00 H new ATOM 0 HD3 LYS A 87 3.520 -3.993 6.611 1.00 0.00 H new ATOM 0 HE2 LYS A 87 1.528 -2.940 6.971 1.00 0.00 H new ATOM 0 HE3 LYS A 87 2.262 -2.524 8.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 1.307 -0.588 7.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 2.992 -0.413 7.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 2.281 -0.817 6.065 1.00 0.00 H new ATOM 260 N LYS A 88 9.220 -2.643 6.182 1.00 0.00 N ATOM 261 CA LYS A 88 10.642 -2.585 6.500 1.00 0.00 C ATOM 262 C LYS A 88 11.360 -1.577 5.609 1.00 0.00 C ATOM 263 O LYS A 88 12.242 -0.849 6.065 1.00 0.00 O ATOM 264 CB LYS A 88 11.276 -3.968 6.343 1.00 0.00 C ATOM 265 CG LYS A 88 12.629 -4.097 7.027 1.00 0.00 C ATOM 266 CD LYS A 88 12.736 -5.393 7.815 1.00 0.00 C ATOM 267 CE LYS A 88 12.578 -5.154 9.308 1.00 0.00 C ATOM 268 NZ LYS A 88 12.360 -6.423 10.056 1.00 0.00 N ATOM 0 H LYS A 88 9.012 -2.640 5.183 1.00 0.00 H new ATOM 0 HA LYS A 88 10.745 -2.261 7.536 1.00 0.00 H new ATOM 0 HB2 LYS A 88 10.598 -4.718 6.751 1.00 0.00 H new ATOM 0 HB3 LYS A 88 11.392 -4.187 5.282 1.00 0.00 H new ATOM 0 HG2 LYS A 88 13.421 -4.059 6.279 1.00 0.00 H new ATOM 0 HG3 LYS A 88 12.782 -3.250 7.696 1.00 0.00 H new ATOM 0 HD2 LYS A 88 11.971 -6.091 7.475 1.00 0.00 H new ATOM 0 HD3 LYS A 88 13.702 -5.859 7.621 1.00 0.00 H new ATOM 0 HE2 LYS A 88 13.468 -4.655 9.692 1.00 0.00 H new ATOM 0 HE3 LYS A 88 11.737 -4.482 9.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 12.257 -6.215 11.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 11.497 -6.887 9.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 13.174 -7.055 9.913 1.00 0.00 H new ATOM 282 N CYS A 89 10.979 -1.539 4.334 1.00 0.00 N ATOM 283 CA CYS A 89 11.588 -0.618 3.380 1.00 0.00 C ATOM 284 C CYS A 89 11.489 0.826 3.877 1.00 0.00 C ATOM 285 O CYS A 89 10.416 1.289 4.260 1.00 0.00 O ATOM 286 CB CYS A 89 10.918 -0.760 2.011 1.00 0.00 C ATOM 287 SG CYS A 89 12.004 -1.464 0.724 1.00 0.00 S ATOM 0 H CYS A 89 10.252 -2.135 3.939 1.00 0.00 H new ATOM 0 HA CYS A 89 12.644 -0.870 3.283 1.00 0.00 H new ATOM 0 HB2 CYS A 89 10.036 -1.392 2.113 1.00 0.00 H new ATOM 0 HB3 CYS A 89 10.572 0.220 1.684 1.00 0.00 H new ATOM 292 N THR A 90 12.624 1.522 3.883 1.00 0.00 N ATOM 293 CA THR A 90 12.678 2.905 4.350 1.00 0.00 C ATOM 294 C THR A 90 11.996 3.867 3.381 1.00 0.00 C ATOM 295 O THR A 90 11.283 4.780 3.803 1.00 0.00 O ATOM 296 CB THR A 90 14.131 3.332 4.564 1.00 0.00 C ATOM 297 OG1 THR A 90 14.981 2.713 3.615 1.00 0.00 O ATOM 298 CG2 THR A 90 14.658 2.991 5.941 1.00 0.00 C ATOM 0 H THR A 90 13.520 1.150 3.569 1.00 0.00 H new ATOM 0 HA THR A 90 12.137 2.948 5.295 1.00 0.00 H new ATOM 0 HB THR A 90 14.133 4.416 4.449 1.00 0.00 H new ATOM 0 HG1 THR A 90 15.905 3.000 3.767 1.00 0.00 H new ATOM 0 HG21 THR A 90 15.693 3.321 6.026 1.00 0.00 H new ATOM 0 HG22 THR A 90 14.054 3.493 6.696 1.00 0.00 H new ATOM 0 HG23 THR A 90 14.607 1.913 6.093 1.00 0.00 H new ATOM 306 N HIS A 91 12.223 3.672 2.089 1.00 0.00 N ATOM 307 CA HIS A 91 11.633 4.541 1.073 1.00 0.00 C ATOM 308 C HIS A 91 10.112 4.586 1.204 1.00 0.00 C ATOM 309 O HIS A 91 9.485 5.614 0.942 1.00 0.00 O ATOM 310 CB HIS A 91 12.033 4.078 -0.334 1.00 0.00 C ATOM 311 CG HIS A 91 11.264 2.893 -0.831 1.00 0.00 C ATOM 312 ND1 HIS A 91 11.074 1.755 -0.080 1.00 0.00 N ATOM 313 CD2 HIS A 91 10.628 2.679 -2.006 1.00 0.00 C ATOM 314 CE1 HIS A 91 10.356 0.888 -0.772 1.00 0.00 C ATOM 315 NE2 HIS A 91 10.071 1.425 -1.944 1.00 0.00 N ATOM 0 H HIS A 91 12.809 2.924 1.718 1.00 0.00 H new ATOM 0 HA HIS A 91 12.018 5.548 1.231 1.00 0.00 H new ATOM 0 HB2 HIS A 91 11.894 4.905 -1.030 1.00 0.00 H new ATOM 0 HB3 HIS A 91 13.095 3.835 -0.336 1.00 0.00 H new ATOM 0 HD2 HIS A 91 10.569 3.366 -2.837 1.00 0.00 H new ATOM 0 HE1 HIS A 91 10.054 -0.093 -0.436 1.00 0.00 H new ATOM 0 HE2 HIS A 91 9.526 0.981 -2.683 1.00 0.00 H new ATOM 324 N LEU A 92 9.524 3.467 1.613 1.00 0.00 N ATOM 325 CA LEU A 92 8.080 3.379 1.782 1.00 0.00 C ATOM 326 C LEU A 92 7.616 4.257 2.939 1.00 0.00 C ATOM 327 O LEU A 92 6.598 4.941 2.846 1.00 0.00 O ATOM 328 CB LEU A 92 7.663 1.928 2.025 1.00 0.00 C ATOM 329 CG LEU A 92 6.381 1.493 1.315 1.00 0.00 C ATOM 330 CD1 LEU A 92 5.209 2.360 1.751 1.00 0.00 C ATOM 331 CD2 LEU A 92 6.562 1.555 -0.194 1.00 0.00 C ATOM 0 H LEU A 92 10.027 2.608 1.834 1.00 0.00 H new ATOM 0 HA LEU A 92 7.607 3.736 0.867 1.00 0.00 H new ATOM 0 HB2 LEU A 92 8.475 1.275 1.707 1.00 0.00 H new ATOM 0 HB3 LEU A 92 7.535 1.778 3.097 1.00 0.00 H new ATOM 0 HG LEU A 92 6.165 0.461 1.593 1.00 0.00 H new ATOM 0 HD11 LEU A 92 4.305 2.036 1.235 1.00 0.00 H new ATOM 0 HD12 LEU A 92 5.067 2.265 2.827 1.00 0.00 H new ATOM 0 HD13 LEU A 92 5.415 3.401 1.503 1.00 0.00 H new ATOM 0 HD21 LEU A 92 5.640 1.242 -0.684 1.00 0.00 H new ATOM 0 HD22 LEU A 92 6.802 2.576 -0.490 1.00 0.00 H new ATOM 0 HD23 LEU A 92 7.374 0.891 -0.491 1.00 0.00 H new ATOM 343 N ALA A 93 8.371 4.228 4.028 1.00 0.00 N ATOM 344 CA ALA A 93 8.043 5.019 5.205 1.00 0.00 C ATOM 345 C ALA A 93 8.141 6.511 4.909 1.00 0.00 C ATOM 346 O ALA A 93 7.431 7.321 5.505 1.00 0.00 O ATOM 347 CB ALA A 93 8.958 4.646 6.363 1.00 0.00 C ATOM 0 H ALA A 93 9.216 3.664 4.121 1.00 0.00 H new ATOM 0 HA ALA A 93 7.013 4.799 5.485 1.00 0.00 H new ATOM 0 HB1 ALA A 93 8.702 5.245 7.237 1.00 0.00 H new ATOM 0 HB2 ALA A 93 8.834 3.589 6.599 1.00 0.00 H new ATOM 0 HB3 ALA A 93 9.994 4.836 6.084 1.00 0.00 H new ATOM 353 N GLU A 94 9.027 6.870 3.985 1.00 0.00 N ATOM 354 CA GLU A 94 9.218 8.267 3.612 1.00 0.00 C ATOM 355 C GLU A 94 8.024 8.794 2.822 1.00 0.00 C ATOM 356 O GLU A 94 7.553 9.907 3.060 1.00 0.00 O ATOM 357 CB GLU A 94 10.503 8.430 2.795 1.00 0.00 C ATOM 358 CG GLU A 94 11.549 9.298 3.475 1.00 0.00 C ATOM 359 CD GLU A 94 12.495 8.495 4.347 1.00 0.00 C ATOM 360 OE1 GLU A 94 12.027 7.908 5.345 1.00 0.00 O ATOM 361 OE2 GLU A 94 13.702 8.454 4.030 1.00 0.00 O ATOM 0 H GLU A 94 9.623 6.213 3.481 1.00 0.00 H new ATOM 0 HA GLU A 94 9.304 8.850 4.529 1.00 0.00 H new ATOM 0 HB2 GLU A 94 10.929 7.445 2.603 1.00 0.00 H new ATOM 0 HB3 GLU A 94 10.256 8.865 1.827 1.00 0.00 H new ATOM 0 HG2 GLU A 94 12.123 9.830 2.717 1.00 0.00 H new ATOM 0 HG3 GLU A 94 11.050 10.052 4.084 1.00 0.00 H new ATOM 368 N ILE A 95 7.540 7.989 1.886 1.00 0.00 N ATOM 369 CA ILE A 95 6.401 8.378 1.064 1.00 0.00 C ATOM 370 C ILE A 95 5.133 8.469 1.906 1.00 0.00 C ATOM 371 O ILE A 95 4.273 9.317 1.662 1.00 0.00 O ATOM 372 CB ILE A 95 6.182 7.393 -0.105 1.00 0.00 C ATOM 373 CG1 ILE A 95 5.049 7.881 -1.021 1.00 0.00 C ATOM 374 CG2 ILE A 95 5.903 5.989 0.410 1.00 0.00 C ATOM 375 CD1 ILE A 95 3.654 7.604 -0.493 1.00 0.00 C ATOM 0 H ILE A 95 7.917 7.065 1.677 1.00 0.00 H new ATOM 0 HA ILE A 95 6.624 9.360 0.647 1.00 0.00 H new ATOM 0 HB ILE A 95 7.099 7.355 -0.693 1.00 0.00 H new ATOM 0 HG12 ILE A 95 5.160 8.954 -1.175 1.00 0.00 H new ATOM 0 HG13 ILE A 95 5.156 7.406 -1.996 1.00 0.00 H new ATOM 0 HG21 ILE A 95 5.753 5.315 -0.434 1.00 0.00 H new ATOM 0 HG22 ILE A 95 6.750 5.644 1.003 1.00 0.00 H new ATOM 0 HG23 ILE A 95 5.006 6.000 1.030 1.00 0.00 H new ATOM 0 HD11 ILE A 95 2.916 7.981 -1.201 1.00 0.00 H new ATOM 0 HD12 ILE A 95 3.520 6.530 -0.366 1.00 0.00 H new ATOM 0 HD13 ILE A 95 3.523 8.102 0.468 1.00 0.00 H new ATOM 387 N GLU A 96 5.025 7.595 2.901 1.00 0.00 N ATOM 388 CA GLU A 96 3.864 7.580 3.781 1.00 0.00 C ATOM 389 C GLU A 96 3.806 8.854 4.620 1.00 0.00 C ATOM 390 O GLU A 96 2.726 9.337 4.962 1.00 0.00 O ATOM 391 CB GLU A 96 3.906 6.352 4.694 1.00 0.00 C ATOM 392 CG GLU A 96 2.676 5.466 4.577 1.00 0.00 C ATOM 393 CD GLU A 96 2.860 4.344 3.574 1.00 0.00 C ATOM 394 OE1 GLU A 96 3.176 4.640 2.403 1.00 0.00 O ATOM 395 OE2 GLU A 96 2.687 3.169 3.961 1.00 0.00 O ATOM 0 H GLU A 96 5.728 6.888 3.118 1.00 0.00 H new ATOM 0 HA GLU A 96 2.967 7.531 3.163 1.00 0.00 H new ATOM 0 HB2 GLU A 96 4.792 5.763 4.457 1.00 0.00 H new ATOM 0 HB3 GLU A 96 4.010 6.681 5.728 1.00 0.00 H new ATOM 0 HG2 GLU A 96 2.444 5.041 5.554 1.00 0.00 H new ATOM 0 HG3 GLU A 96 1.821 6.075 4.283 1.00 0.00 H new ATOM 402 N GLU A 97 4.977 9.393 4.947 1.00 0.00 N ATOM 403 CA GLU A 97 5.061 10.611 5.745 1.00 0.00 C ATOM 404 C GLU A 97 4.966 11.850 4.858 1.00 0.00 C ATOM 405 O GLU A 97 4.448 12.885 5.275 1.00 0.00 O ATOM 406 CB GLU A 97 6.368 10.637 6.538 1.00 0.00 C ATOM 407 CG GLU A 97 6.254 10.012 7.919 1.00 0.00 C ATOM 408 CD GLU A 97 7.605 9.682 8.521 1.00 0.00 C ATOM 409 OE1 GLU A 97 8.423 9.039 7.831 1.00 0.00 O ATOM 410 OE2 GLU A 97 7.844 10.066 9.686 1.00 0.00 O ATOM 0 H GLU A 97 5.880 9.006 4.672 1.00 0.00 H new ATOM 0 HA GLU A 97 4.222 10.618 6.441 1.00 0.00 H new ATOM 0 HB2 GLU A 97 7.137 10.111 5.972 1.00 0.00 H new ATOM 0 HB3 GLU A 97 6.700 11.670 6.642 1.00 0.00 H new ATOM 0 HG2 GLU A 97 5.722 10.696 8.581 1.00 0.00 H new ATOM 0 HG3 GLU A 97 5.657 9.102 7.854 1.00 0.00 H new ATOM 417 N ASP A 98 5.470 11.734 3.633 1.00 0.00 N ATOM 418 CA ASP A 98 5.443 12.845 2.689 1.00 0.00 C ATOM 419 C ASP A 98 4.196 12.784 1.811 1.00 0.00 C ATOM 420 O ASP A 98 3.544 11.743 1.717 1.00 0.00 O ATOM 421 CB ASP A 98 6.698 12.827 1.814 1.00 0.00 C ATOM 422 CG ASP A 98 7.930 13.295 2.563 1.00 0.00 C ATOM 423 OD1 ASP A 98 8.151 14.521 2.635 1.00 0.00 O ATOM 424 OD2 ASP A 98 8.674 12.433 3.076 1.00 0.00 O ATOM 0 H ASP A 98 5.901 10.883 3.272 1.00 0.00 H new ATOM 0 HA ASP A 98 5.418 13.774 3.259 1.00 0.00 H new ATOM 0 HB2 ASP A 98 6.864 11.816 1.442 1.00 0.00 H new ATOM 0 HB3 ASP A 98 6.541 13.465 0.944 1.00 0.00 H new ATOM 429 N PRO A 99 3.845 13.903 1.156 1.00 0.00 N ATOM 430 CA PRO A 99 2.670 13.972 0.282 1.00 0.00 C ATOM 431 C PRO A 99 2.669 12.874 -0.777 1.00 0.00 C ATOM 432 O PRO A 99 3.518 11.983 -0.760 1.00 0.00 O ATOM 433 CB PRO A 99 2.792 15.348 -0.376 1.00 0.00 C ATOM 434 CG PRO A 99 3.608 16.153 0.573 1.00 0.00 C ATOM 435 CD PRO A 99 4.568 15.188 1.213 1.00 0.00 C ATOM 0 HA PRO A 99 1.743 13.833 0.838 1.00 0.00 H new ATOM 0 HB2 PRO A 99 3.274 15.279 -1.351 1.00 0.00 H new ATOM 0 HB3 PRO A 99 1.812 15.798 -0.536 1.00 0.00 H new ATOM 0 HG2 PRO A 99 4.142 16.948 0.052 1.00 0.00 H new ATOM 0 HG3 PRO A 99 2.977 16.631 1.322 1.00 0.00 H new ATOM 0 HD2 PRO A 99 5.513 15.142 0.672 1.00 0.00 H new ATOM 0 HD3 PRO A 99 4.801 15.473 2.239 1.00 0.00 H new ATOM 443 N ILE A 100 1.713 12.947 -1.696 1.00 0.00 N ATOM 444 CA ILE A 100 1.603 11.959 -2.762 1.00 0.00 C ATOM 445 C ILE A 100 2.344 12.416 -4.012 1.00 0.00 C ATOM 446 O ILE A 100 2.930 13.500 -4.039 1.00 0.00 O ATOM 447 CB ILE A 100 0.131 11.685 -3.124 1.00 0.00 C ATOM 448 CG1 ILE A 100 -0.600 12.997 -3.408 1.00 0.00 C ATOM 449 CG2 ILE A 100 -0.557 10.921 -2.001 1.00 0.00 C ATOM 450 CD1 ILE A 100 -1.920 12.811 -4.125 1.00 0.00 C ATOM 0 H ILE A 100 1.004 13.679 -1.724 1.00 0.00 H new ATOM 0 HA ILE A 100 2.055 11.040 -2.389 1.00 0.00 H new ATOM 0 HB ILE A 100 0.102 11.073 -4.025 1.00 0.00 H new ATOM 0 HG12 ILE A 100 -0.777 13.516 -2.466 1.00 0.00 H new ATOM 0 HG13 ILE A 100 0.043 13.639 -4.009 1.00 0.00 H new ATOM 0 HG21 ILE A 100 -1.596 10.735 -2.271 1.00 0.00 H new ATOM 0 HG22 ILE A 100 -0.047 9.971 -1.842 1.00 0.00 H new ATOM 0 HG23 ILE A 100 -0.520 11.510 -1.085 1.00 0.00 H new ATOM 0 HD11 ILE A 100 -2.383 13.783 -4.293 1.00 0.00 H new ATOM 0 HD12 ILE A 100 -1.748 12.320 -5.083 1.00 0.00 H new ATOM 0 HD13 ILE A 100 -2.581 12.195 -3.516 1.00 0.00 H new ATOM 462 N GLY A 101 2.314 11.585 -5.048 1.00 0.00 N ATOM 463 CA GLY A 101 2.987 11.921 -6.290 1.00 0.00 C ATOM 464 C GLY A 101 2.966 10.779 -7.285 1.00 0.00 C ATOM 465 O GLY A 101 3.166 9.621 -6.916 1.00 0.00 O ATOM 0 H GLY A 101 1.836 10.684 -5.050 1.00 0.00 H new ATOM 0 HA2 GLY A 101 2.510 12.795 -6.734 1.00 0.00 H new ATOM 0 HA3 GLY A 101 4.020 12.195 -6.078 1.00 0.00 H new ATOM 469 N GLU A 102 2.726 11.104 -8.551 1.00 0.00 N ATOM 470 CA GLU A 102 2.680 10.095 -9.603 1.00 0.00 C ATOM 471 C GLU A 102 4.016 9.367 -9.714 1.00 0.00 C ATOM 472 O GLU A 102 4.062 8.180 -10.039 1.00 0.00 O ATOM 473 CB GLU A 102 2.319 10.742 -10.942 1.00 0.00 C ATOM 474 CG GLU A 102 1.065 10.164 -11.576 1.00 0.00 C ATOM 475 CD GLU A 102 1.302 8.806 -12.206 1.00 0.00 C ATOM 476 OE1 GLU A 102 1.378 7.809 -11.456 1.00 0.00 O ATOM 477 OE2 GLU A 102 1.414 8.737 -13.448 1.00 0.00 O ATOM 0 H GLU A 102 2.560 12.057 -8.873 1.00 0.00 H new ATOM 0 HA GLU A 102 1.912 9.366 -9.344 1.00 0.00 H new ATOM 0 HB2 GLU A 102 2.181 11.813 -10.793 1.00 0.00 H new ATOM 0 HB3 GLU A 102 3.154 10.621 -11.632 1.00 0.00 H new ATOM 0 HG2 GLU A 102 0.286 10.078 -10.818 1.00 0.00 H new ATOM 0 HG3 GLU A 102 0.696 10.853 -12.336 1.00 0.00 H new ATOM 484 N ASP A 103 5.101 10.085 -9.442 1.00 0.00 N ATOM 485 CA ASP A 103 6.438 9.507 -9.511 1.00 0.00 C ATOM 486 C ASP A 103 6.624 8.439 -8.437 1.00 0.00 C ATOM 487 O ASP A 103 7.362 7.473 -8.630 1.00 0.00 O ATOM 488 CB ASP A 103 7.497 10.602 -9.353 1.00 0.00 C ATOM 489 CG ASP A 103 8.290 10.829 -10.624 1.00 0.00 C ATOM 490 OD1 ASP A 103 7.743 11.444 -11.564 1.00 0.00 O ATOM 491 OD2 ASP A 103 9.457 10.391 -10.682 1.00 0.00 O ATOM 0 H ASP A 103 5.080 11.068 -9.172 1.00 0.00 H new ATOM 0 HA ASP A 103 6.556 9.037 -10.487 1.00 0.00 H new ATOM 0 HB2 ASP A 103 7.012 11.533 -9.060 1.00 0.00 H new ATOM 0 HB3 ASP A 103 8.178 10.330 -8.547 1.00 0.00 H new ATOM 496 N GLU A 104 5.951 8.621 -7.306 1.00 0.00 N ATOM 497 CA GLU A 104 6.042 7.673 -6.202 1.00 0.00 C ATOM 498 C GLU A 104 5.394 6.343 -6.573 1.00 0.00 C ATOM 499 O GLU A 104 5.864 5.279 -6.170 1.00 0.00 O ATOM 500 CB GLU A 104 5.373 8.248 -4.951 1.00 0.00 C ATOM 501 CG GLU A 104 6.340 8.965 -4.022 1.00 0.00 C ATOM 502 CD GLU A 104 6.728 10.339 -4.529 1.00 0.00 C ATOM 503 OE1 GLU A 104 6.792 10.520 -5.764 1.00 0.00 O ATOM 504 OE2 GLU A 104 6.970 11.235 -3.694 1.00 0.00 O ATOM 0 H GLU A 104 5.337 9.416 -7.130 1.00 0.00 H new ATOM 0 HA GLU A 104 7.097 7.497 -5.993 1.00 0.00 H new ATOM 0 HB2 GLU A 104 4.590 8.943 -5.254 1.00 0.00 H new ATOM 0 HB3 GLU A 104 4.888 7.440 -4.404 1.00 0.00 H new ATOM 0 HG2 GLU A 104 5.886 9.061 -3.036 1.00 0.00 H new ATOM 0 HG3 GLU A 104 7.238 8.360 -3.902 1.00 0.00 H new ATOM 511 N THR A 105 4.316 6.411 -7.344 1.00 0.00 N ATOM 512 CA THR A 105 3.605 5.212 -7.771 1.00 0.00 C ATOM 513 C THR A 105 4.394 4.465 -8.840 1.00 0.00 C ATOM 514 O THR A 105 4.390 3.234 -8.884 1.00 0.00 O ATOM 515 CB THR A 105 2.218 5.577 -8.307 1.00 0.00 C ATOM 516 OG1 THR A 105 1.716 6.730 -7.654 1.00 0.00 O ATOM 517 CG2 THR A 105 1.200 4.472 -8.133 1.00 0.00 C ATOM 0 H THR A 105 3.915 7.284 -7.687 1.00 0.00 H new ATOM 0 HA THR A 105 3.491 4.560 -6.905 1.00 0.00 H new ATOM 0 HB THR A 105 2.358 5.756 -9.373 1.00 0.00 H new ATOM 0 HG1 THR A 105 0.830 6.948 -8.011 1.00 0.00 H new ATOM 0 HG21 THR A 105 0.239 4.796 -8.534 1.00 0.00 H new ATOM 0 HG22 THR A 105 1.534 3.582 -8.666 1.00 0.00 H new ATOM 0 HG23 THR A 105 1.092 4.241 -7.073 1.00 0.00 H new ATOM 525 N THR A 106 5.073 5.216 -9.697 1.00 0.00 N ATOM 526 CA THR A 106 5.872 4.627 -10.765 1.00 0.00 C ATOM 527 C THR A 106 7.141 3.995 -10.204 1.00 0.00 C ATOM 528 O THR A 106 7.618 2.980 -10.710 1.00 0.00 O ATOM 529 CB THR A 106 6.232 5.687 -11.807 1.00 0.00 C ATOM 530 OG1 THR A 106 5.212 6.666 -11.899 1.00 0.00 O ATOM 531 CG2 THR A 106 6.447 5.115 -13.192 1.00 0.00 C ATOM 0 H THR A 106 5.087 6.236 -9.674 1.00 0.00 H new ATOM 0 HA THR A 106 5.279 3.848 -11.243 1.00 0.00 H new ATOM 0 HB THR A 106 7.169 6.125 -11.463 1.00 0.00 H new ATOM 0 HG1 THR A 106 5.293 7.294 -11.151 1.00 0.00 H new ATOM 0 HG21 THR A 106 6.699 5.920 -13.883 1.00 0.00 H new ATOM 0 HG22 THR A 106 7.262 4.392 -13.164 1.00 0.00 H new ATOM 0 HG23 THR A 106 5.535 4.621 -13.527 1.00 0.00 H new ATOM 539 N TYR A 107 7.681 4.604 -9.154 1.00 0.00 N ATOM 540 CA TYR A 107 8.894 4.103 -8.519 1.00 0.00 C ATOM 541 C TYR A 107 8.620 2.795 -7.780 1.00 0.00 C ATOM 542 O TYR A 107 9.479 1.915 -7.717 1.00 0.00 O ATOM 543 CB TYR A 107 9.458 5.146 -7.549 1.00 0.00 C ATOM 544 CG TYR A 107 10.643 5.907 -8.100 1.00 0.00 C ATOM 545 CD1 TYR A 107 11.796 5.242 -8.498 1.00 0.00 C ATOM 546 CD2 TYR A 107 10.609 7.291 -8.221 1.00 0.00 C ATOM 547 CE1 TYR A 107 12.882 5.935 -9.001 1.00 0.00 C ATOM 548 CE2 TYR A 107 11.689 7.990 -8.724 1.00 0.00 C ATOM 549 CZ TYR A 107 12.823 7.308 -9.111 1.00 0.00 C ATOM 550 OH TYR A 107 13.902 8.000 -9.611 1.00 0.00 O ATOM 0 H TYR A 107 7.297 5.446 -8.725 1.00 0.00 H new ATOM 0 HA TYR A 107 9.630 3.911 -9.299 1.00 0.00 H new ATOM 0 HB2 TYR A 107 8.670 5.854 -7.291 1.00 0.00 H new ATOM 0 HB3 TYR A 107 9.754 4.648 -6.625 1.00 0.00 H new ATOM 0 HD1 TYR A 107 11.845 4.166 -8.413 1.00 0.00 H new ATOM 0 HD2 TYR A 107 9.723 7.829 -7.917 1.00 0.00 H new ATOM 0 HE1 TYR A 107 13.771 5.404 -9.306 1.00 0.00 H new ATOM 0 HE2 TYR A 107 11.645 9.065 -8.814 1.00 0.00 H new ATOM 0 HH TYR A 107 13.698 8.959 -9.624 1.00 0.00 H new ATOM 560 N LEU A 108 7.419 2.678 -7.224 1.00 0.00 N ATOM 561 CA LEU A 108 7.033 1.478 -6.490 1.00 0.00 C ATOM 562 C LEU A 108 6.893 0.287 -7.434 1.00 0.00 C ATOM 563 O LEU A 108 7.254 -0.839 -7.088 1.00 0.00 O ATOM 564 CB LEU A 108 5.719 1.713 -5.740 1.00 0.00 C ATOM 565 CG LEU A 108 5.854 1.839 -4.222 1.00 0.00 C ATOM 566 CD1 LEU A 108 6.137 3.281 -3.829 1.00 0.00 C ATOM 567 CD2 LEU A 108 4.595 1.335 -3.533 1.00 0.00 C ATOM 0 H LEU A 108 6.697 3.398 -7.267 1.00 0.00 H new ATOM 0 HA LEU A 108 7.817 1.254 -5.767 1.00 0.00 H new ATOM 0 HB2 LEU A 108 5.256 2.622 -6.125 1.00 0.00 H new ATOM 0 HB3 LEU A 108 5.039 0.890 -5.962 1.00 0.00 H new ATOM 0 HG LEU A 108 6.694 1.224 -3.898 1.00 0.00 H new ATOM 0 HD11 LEU A 108 6.230 3.351 -2.745 1.00 0.00 H new ATOM 0 HD12 LEU A 108 7.066 3.609 -4.295 1.00 0.00 H new ATOM 0 HD13 LEU A 108 5.318 3.917 -4.165 1.00 0.00 H new ATOM 0 HD21 LEU A 108 4.708 1.432 -2.453 1.00 0.00 H new ATOM 0 HD22 LEU A 108 3.739 1.924 -3.863 1.00 0.00 H new ATOM 0 HD23 LEU A 108 4.435 0.288 -3.789 1.00 0.00 H new ATOM 579 N LYS A 109 6.368 0.546 -8.626 1.00 0.00 N ATOM 580 CA LYS A 109 6.181 -0.503 -9.622 1.00 0.00 C ATOM 581 C LYS A 109 7.521 -0.958 -10.187 1.00 0.00 C ATOM 582 O LYS A 109 7.683 -2.117 -10.571 1.00 0.00 O ATOM 583 CB LYS A 109 5.280 -0.004 -10.752 1.00 0.00 C ATOM 584 CG LYS A 109 3.936 0.519 -10.274 1.00 0.00 C ATOM 585 CD LYS A 109 2.781 -0.150 -11.003 1.00 0.00 C ATOM 586 CE LYS A 109 1.623 0.811 -11.216 1.00 0.00 C ATOM 587 NZ LYS A 109 0.672 0.799 -10.070 1.00 0.00 N ATOM 0 H LYS A 109 6.064 1.472 -8.926 1.00 0.00 H new ATOM 0 HA LYS A 109 5.704 -1.354 -9.136 1.00 0.00 H new ATOM 0 HB2 LYS A 109 5.797 0.788 -11.294 1.00 0.00 H new ATOM 0 HB3 LYS A 109 5.113 -0.817 -11.458 1.00 0.00 H new ATOM 0 HG2 LYS A 109 3.839 0.347 -9.202 1.00 0.00 H new ATOM 0 HG3 LYS A 109 3.889 1.597 -10.429 1.00 0.00 H new ATOM 0 HD2 LYS A 109 3.126 -0.524 -11.967 1.00 0.00 H new ATOM 0 HD3 LYS A 109 2.439 -1.012 -10.430 1.00 0.00 H new ATOM 0 HE2 LYS A 109 2.010 1.820 -11.356 1.00 0.00 H new ATOM 0 HE3 LYS A 109 1.093 0.544 -12.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 109 -0.103 1.468 -10.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 109 0.283 -0.158 -9.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 109 1.171 1.079 -9.202 1.00 0.00 H new ATOM 601 N ASN A 110 8.480 -0.040 -10.235 1.00 0.00 N ATOM 602 CA ASN A 110 9.808 -0.347 -10.754 1.00 0.00 C ATOM 603 C ASN A 110 10.678 -0.988 -9.676 1.00 0.00 C ATOM 604 O ASN A 110 11.579 -1.770 -9.978 1.00 0.00 O ATOM 605 CB ASN A 110 10.478 0.925 -11.280 1.00 0.00 C ATOM 606 CG ASN A 110 11.155 0.711 -12.619 1.00 0.00 C ATOM 607 OD1 ASN A 110 11.070 -0.369 -13.204 1.00 0.00 O ATOM 608 ND2 ASN A 110 11.835 1.742 -13.109 1.00 0.00 N ATOM 0 H ASN A 110 8.363 0.923 -9.921 1.00 0.00 H new ATOM 0 HA ASN A 110 9.697 -1.056 -11.574 1.00 0.00 H new ATOM 0 HB2 ASN A 110 9.731 1.713 -11.376 1.00 0.00 H new ATOM 0 HB3 ASN A 110 11.215 1.271 -10.555 1.00 0.00 H new ATOM 0 HD21 ASN A 110 12.314 1.657 -14.005 1.00 0.00 H new ATOM 0 HD22 ASN A 110 11.878 2.618 -12.589 1.00 0.00 H new ATOM 615 N SER A 111 10.401 -0.653 -8.420 1.00 0.00 N ATOM 616 CA SER A 111 11.158 -1.196 -7.299 1.00 0.00 C ATOM 617 C SER A 111 10.434 -2.389 -6.679 1.00 0.00 C ATOM 618 O SER A 111 10.446 -2.569 -5.461 1.00 0.00 O ATOM 619 CB SER A 111 11.388 -0.116 -6.240 1.00 0.00 C ATOM 620 OG SER A 111 12.582 0.604 -6.495 1.00 0.00 O ATOM 0 H SER A 111 9.657 -0.008 -8.153 1.00 0.00 H new ATOM 0 HA SER A 111 12.123 -1.536 -7.676 1.00 0.00 H new ATOM 0 HB2 SER A 111 10.542 0.571 -6.227 1.00 0.00 H new ATOM 0 HB3 SER A 111 11.441 -0.576 -5.253 1.00 0.00 H new ATOM 0 HG SER A 111 12.705 1.289 -5.805 1.00 0.00 H new ATOM 626 N VAL A 112 9.808 -3.199 -7.526 1.00 0.00 N ATOM 627 CA VAL A 112 9.083 -4.373 -7.063 1.00 0.00 C ATOM 628 C VAL A 112 9.905 -5.639 -7.272 1.00 0.00 C ATOM 629 O VAL A 112 10.682 -5.739 -8.222 1.00 0.00 O ATOM 630 CB VAL A 112 7.729 -4.521 -7.789 1.00 0.00 C ATOM 631 CG1 VAL A 112 7.936 -4.732 -9.282 1.00 0.00 C ATOM 632 CG2 VAL A 112 6.922 -5.662 -7.188 1.00 0.00 C ATOM 0 H VAL A 112 9.789 -3.063 -8.537 1.00 0.00 H new ATOM 0 HA VAL A 112 8.898 -4.235 -5.998 1.00 0.00 H new ATOM 0 HB VAL A 112 7.166 -3.597 -7.654 1.00 0.00 H new ATOM 0 HG11 VAL A 112 6.968 -4.834 -9.773 1.00 0.00 H new ATOM 0 HG12 VAL A 112 8.467 -3.877 -9.700 1.00 0.00 H new ATOM 0 HG13 VAL A 112 8.522 -5.637 -9.444 1.00 0.00 H new ATOM 0 HG21 VAL A 112 5.971 -5.751 -7.713 1.00 0.00 H new ATOM 0 HG22 VAL A 112 7.479 -6.593 -7.287 1.00 0.00 H new ATOM 0 HG23 VAL A 112 6.737 -5.460 -6.133 1.00 0.00 H new ATOM 642 N CYS A 113 9.730 -6.601 -6.377 1.00 0.00 N ATOM 643 CA CYS A 113 10.457 -7.864 -6.457 1.00 0.00 C ATOM 644 C CYS A 113 9.612 -8.939 -7.134 1.00 0.00 C ATOM 645 O CYS A 113 9.664 -10.110 -6.757 1.00 0.00 O ATOM 646 CB CYS A 113 10.872 -8.326 -5.059 1.00 0.00 C ATOM 647 SG CYS A 113 12.197 -7.326 -4.307 1.00 0.00 S ATOM 0 H CYS A 113 9.090 -6.533 -5.585 1.00 0.00 H new ATOM 0 HA CYS A 113 11.351 -7.702 -7.059 1.00 0.00 H new ATOM 0 HB2 CYS A 113 9.999 -8.303 -4.406 1.00 0.00 H new ATOM 0 HB3 CYS A 113 11.201 -9.364 -5.114 1.00 0.00 H new ATOM 652 N ALA A 114 8.838 -8.534 -8.134 1.00 0.00 N ATOM 653 CA ALA A 114 7.983 -9.462 -8.866 1.00 0.00 C ATOM 654 C ALA A 114 7.024 -10.187 -7.928 1.00 0.00 C ATOM 655 O ALA A 114 7.125 -10.068 -6.706 1.00 0.00 O ATOM 656 CB ALA A 114 8.831 -10.465 -9.634 1.00 0.00 C ATOM 0 H ALA A 114 8.785 -7.568 -8.457 1.00 0.00 H new ATOM 0 HA ALA A 114 7.388 -8.885 -9.574 1.00 0.00 H new ATOM 0 HB1 ALA A 114 8.181 -11.152 -10.176 1.00 0.00 H new ATOM 0 HB2 ALA A 114 9.470 -9.936 -10.341 1.00 0.00 H new ATOM 0 HB3 ALA A 114 9.451 -11.027 -8.936 1.00 0.00 H new ATOM 710 N ASN A 119 3.450 -9.246 -1.502 1.00 0.00 N ATOM 711 CA ASN A 119 3.686 -8.023 -0.741 1.00 0.00 C ATOM 712 C ASN A 119 5.168 -7.862 -0.423 1.00 0.00 C ATOM 713 O ASN A 119 5.607 -8.127 0.698 1.00 0.00 O ATOM 714 CB ASN A 119 2.865 -8.030 0.553 1.00 0.00 C ATOM 715 CG ASN A 119 1.737 -7.018 0.527 1.00 0.00 C ATOM 716 OD1 ASN A 119 0.933 -6.991 -0.405 1.00 0.00 O ATOM 717 ND2 ASN A 119 1.672 -6.177 1.553 1.00 0.00 N ATOM 0 HA ASN A 119 3.370 -7.177 -1.351 1.00 0.00 H new ATOM 0 HB2 ASN A 119 2.452 -9.026 0.713 1.00 0.00 H new ATOM 0 HB3 ASN A 119 3.521 -7.817 1.397 1.00 0.00 H new ATOM 0 HD21 ASN A 119 0.935 -5.473 1.590 1.00 0.00 H new ATOM 0 HD22 ASN A 119 2.360 -6.235 2.304 1.00 0.00 H new ATOM 724 N SER A 120 5.937 -7.425 -1.414 1.00 0.00 N ATOM 725 CA SER A 120 7.371 -7.228 -1.241 1.00 0.00 C ATOM 726 C SER A 120 7.858 -6.026 -2.044 1.00 0.00 C ATOM 727 O SER A 120 7.340 -5.738 -3.123 1.00 0.00 O ATOM 728 CB SER A 120 8.135 -8.484 -1.665 1.00 0.00 C ATOM 729 OG SER A 120 8.126 -8.635 -3.075 1.00 0.00 O ATOM 0 H SER A 120 5.591 -7.200 -2.347 1.00 0.00 H new ATOM 0 HA SER A 120 7.560 -7.036 -0.185 1.00 0.00 H new ATOM 0 HB2 SER A 120 9.164 -8.425 -1.309 1.00 0.00 H new ATOM 0 HB3 SER A 120 7.686 -9.361 -1.199 1.00 0.00 H new ATOM 0 HG SER A 120 8.479 -9.518 -3.312 1.00 0.00 H new ATOM 735 N VAL A 121 8.856 -5.330 -1.511 1.00 0.00 N ATOM 736 CA VAL A 121 9.415 -4.158 -2.176 1.00 0.00 C ATOM 737 C VAL A 121 10.931 -4.272 -2.294 1.00 0.00 C ATOM 738 O VAL A 121 11.557 -5.068 -1.596 1.00 0.00 O ATOM 739 CB VAL A 121 9.064 -2.860 -1.420 1.00 0.00 C ATOM 740 CG1 VAL A 121 9.381 -1.641 -2.271 1.00 0.00 C ATOM 741 CG2 VAL A 121 7.600 -2.862 -1.003 1.00 0.00 C ATOM 0 H VAL A 121 9.295 -5.557 -0.619 1.00 0.00 H new ATOM 0 HA VAL A 121 8.975 -4.116 -3.172 1.00 0.00 H new ATOM 0 HB VAL A 121 9.675 -2.813 -0.518 1.00 0.00 H new ATOM 0 HG11 VAL A 121 9.126 -0.736 -1.720 1.00 0.00 H new ATOM 0 HG12 VAL A 121 10.444 -1.632 -2.512 1.00 0.00 H new ATOM 0 HG13 VAL A 121 8.800 -1.680 -3.193 1.00 0.00 H new ATOM 0 HG21 VAL A 121 7.372 -1.938 -0.471 1.00 0.00 H new ATOM 0 HG22 VAL A 121 6.969 -2.936 -1.889 1.00 0.00 H new ATOM 0 HG23 VAL A 121 7.409 -3.713 -0.350 1.00 0.00 H new ATOM 751 N CYS A 122 11.517 -3.471 -3.176 1.00 0.00 N ATOM 752 CA CYS A 122 12.960 -3.486 -3.380 1.00 0.00 C ATOM 753 C CYS A 122 13.589 -2.188 -2.885 1.00 0.00 C ATOM 754 O CYS A 122 13.210 -1.099 -3.312 1.00 0.00 O ATOM 755 CB CYS A 122 13.284 -3.695 -4.861 1.00 0.00 C ATOM 756 SG CYS A 122 15.049 -3.989 -5.208 1.00 0.00 S ATOM 0 H CYS A 122 11.015 -2.803 -3.761 1.00 0.00 H new ATOM 0 HA CYS A 122 13.378 -4.313 -2.806 1.00 0.00 H new ATOM 0 HB2 CYS A 122 12.707 -4.542 -5.231 1.00 0.00 H new ATOM 0 HB3 CYS A 122 12.957 -2.818 -5.420 1.00 0.00 H new ATOM 761 N CYS A 123 14.551 -2.315 -1.975 1.00 0.00 N ATOM 762 CA CYS A 123 15.233 -1.155 -1.415 1.00 0.00 C ATOM 763 C CYS A 123 16.737 -1.245 -1.647 1.00 0.00 C ATOM 764 O CYS A 123 17.392 -2.180 -1.186 1.00 0.00 O ATOM 765 CB CYS A 123 14.943 -1.043 0.084 1.00 0.00 C ATOM 766 SG CYS A 123 13.457 -0.067 0.486 1.00 0.00 S ATOM 0 H CYS A 123 14.875 -3.211 -1.610 1.00 0.00 H new ATOM 0 HA CYS A 123 14.858 -0.264 -1.919 1.00 0.00 H new ATOM 0 HB2 CYS A 123 14.828 -2.045 0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 123 15.804 -0.592 0.577 1.00 0.00 H new ATOM 771 N GLY A 124 17.281 -0.268 -2.366 1.00 0.00 N ATOM 772 CA GLY A 124 18.704 -0.256 -2.649 1.00 0.00 C ATOM 773 C GLY A 124 19.372 1.034 -2.217 1.00 0.00 C ATOM 774 O GLY A 124 19.281 1.377 -1.018 1.00 0.00 O ATOM 775 OXT GLY A 124 19.986 1.702 -3.074 1.00 0.00 O ATOM 0 H GLY A 124 16.760 0.517 -2.758 1.00 0.00 H new ATOM 0 HA2 GLY A 124 19.179 -1.095 -2.141 1.00 0.00 H new ATOM 0 HA3 GLY A 124 18.860 -0.401 -3.718 1.00 0.00 H new