USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 263 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 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 THR OG1 : rot 44:sc= 0.506 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 TYR OH : rot 180:sc= -0.697 USER MOD Single : A 81 GLN :FLIP amide:sc= -0.0239 F(o=-1.9,f=-0.024) USER MOD Single : A 82 LYS NZ :NH3+ -120:sc= -0.34 (180deg=-2.56!) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 THR OG1 : rot 180:sc= -0.212 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 61 -11.588 -0.528 2.505 1.00 0.00 N ATOM 2 CA LYS A 61 -10.877 -1.785 2.869 1.00 0.00 C ATOM 3 C LYS A 61 -9.512 -1.818 2.181 1.00 0.00 C ATOM 4 O LYS A 61 -9.419 -1.751 0.971 1.00 0.00 O ATOM 5 CB LYS A 61 -11.702 -2.988 2.404 1.00 0.00 C ATOM 6 CG LYS A 61 -12.978 -3.095 3.245 1.00 0.00 C ATOM 7 CD LYS A 61 -12.644 -3.629 4.642 1.00 0.00 C ATOM 8 CE LYS A 61 -13.367 -4.957 4.866 1.00 0.00 C ATOM 9 NZ LYS A 61 -13.012 -5.490 6.211 1.00 0.00 N ATOM 0 HA LYS A 61 -10.743 -1.825 3.950 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -11.958 -2.880 1.350 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -11.115 -3.902 2.498 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -13.453 -2.117 3.325 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -13.692 -3.757 2.755 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -11.567 -3.767 4.742 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -12.945 -2.906 5.401 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -14.445 -4.814 4.792 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -13.086 -5.672 4.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -13.502 -6.394 6.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -11.984 -5.640 6.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -13.301 -4.809 6.942 1.00 0.00 H new ATOM 23 N ILE A 62 -8.451 -1.920 2.936 1.00 0.00 N ATOM 24 CA ILE A 62 -7.097 -1.954 2.315 1.00 0.00 C ATOM 25 C ILE A 62 -6.557 -3.386 2.325 1.00 0.00 C ATOM 26 O ILE A 62 -6.761 -4.132 3.263 1.00 0.00 O ATOM 27 CB ILE A 62 -6.151 -1.049 3.104 1.00 0.00 C ATOM 28 CG1 ILE A 62 -6.691 0.382 3.094 1.00 0.00 C ATOM 29 CG2 ILE A 62 -4.765 -1.077 2.456 1.00 0.00 C ATOM 30 CD1 ILE A 62 -5.921 1.225 4.110 1.00 0.00 C ATOM 0 H ILE A 62 -8.464 -1.981 3.954 1.00 0.00 H new ATOM 0 HA ILE A 62 -7.166 -1.603 1.286 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.079 -1.403 4.133 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.591 0.813 2.098 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -7.754 0.383 3.336 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.088 -0.432 3.017 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -4.382 -2.097 2.461 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -4.837 -0.721 1.428 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -6.306 2.245 4.103 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -6.044 0.798 5.105 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -4.863 1.235 3.848 1.00 0.00 H new ATOM 42 N THR A 63 -5.866 -3.769 1.287 1.00 0.00 N ATOM 43 CA THR A 63 -5.299 -5.144 1.218 1.00 0.00 C ATOM 44 C THR A 63 -3.798 -5.054 0.943 1.00 0.00 C ATOM 45 O THR A 63 -3.373 -4.568 -0.086 1.00 0.00 O ATOM 46 CB THR A 63 -5.979 -5.921 0.089 1.00 0.00 C ATOM 47 OG1 THR A 63 -5.879 -5.180 -1.119 1.00 0.00 O ATOM 48 CG2 THR A 63 -7.451 -6.143 0.436 1.00 0.00 C ATOM 0 H THR A 63 -5.669 -3.182 0.476 1.00 0.00 H new ATOM 0 HA THR A 63 -5.469 -5.659 2.164 1.00 0.00 H new ATOM 0 HB THR A 63 -5.489 -6.887 -0.036 1.00 0.00 H new ATOM 0 HG1 THR A 63 -4.974 -4.814 -1.204 1.00 0.00 H new ATOM 0 HG21 THR A 63 -7.935 -6.697 -0.369 1.00 0.00 H new ATOM 0 HG22 THR A 63 -7.525 -6.712 1.363 1.00 0.00 H new ATOM 0 HG23 THR A 63 -7.945 -5.179 0.561 1.00 0.00 H new ATOM 56 N PHE A 64 -2.990 -5.514 1.860 1.00 0.00 N ATOM 57 CA PHE A 64 -1.517 -5.450 1.656 1.00 0.00 C ATOM 58 C PHE A 64 -1.004 -6.818 1.175 1.00 0.00 C ATOM 59 O PHE A 64 -1.348 -7.836 1.743 1.00 0.00 O ATOM 60 CB PHE A 64 -0.838 -5.108 2.984 1.00 0.00 C ATOM 61 CG PHE A 64 -1.391 -3.812 3.525 1.00 0.00 C ATOM 62 CD1 PHE A 64 -1.008 -2.595 2.949 1.00 0.00 C ATOM 63 CD2 PHE A 64 -2.280 -3.825 4.606 1.00 0.00 C ATOM 64 CE1 PHE A 64 -1.513 -1.391 3.453 1.00 0.00 C ATOM 65 CE2 PHE A 64 -2.787 -2.621 5.110 1.00 0.00 C ATOM 66 CZ PHE A 64 -2.403 -1.404 4.534 1.00 0.00 C ATOM 0 H PHE A 64 -3.288 -5.931 2.742 1.00 0.00 H new ATOM 0 HA PHE A 64 -1.289 -4.687 0.911 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -1.001 -5.911 3.703 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.239 -5.022 2.840 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -0.322 -2.585 2.115 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -2.575 -4.764 5.051 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -1.216 -0.452 3.008 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -3.474 -2.631 5.943 1.00 0.00 H new ATOM 0 HZ PHE A 64 -2.793 -0.475 4.923 1.00 0.00 H new ATOM 76 N PRO A 65 -0.172 -6.857 0.157 1.00 0.00 N ATOM 77 CA PRO A 65 0.391 -8.140 -0.353 1.00 0.00 C ATOM 78 C PRO A 65 0.900 -9.042 0.775 1.00 0.00 C ATOM 79 O PRO A 65 1.238 -8.585 1.849 1.00 0.00 O ATOM 80 CB PRO A 65 1.572 -7.697 -1.215 1.00 0.00 C ATOM 81 CG PRO A 65 1.240 -6.319 -1.677 1.00 0.00 C ATOM 82 CD PRO A 65 0.311 -5.704 -0.628 1.00 0.00 C ATOM 0 HA PRO A 65 -0.362 -8.721 -0.885 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.499 -7.705 -0.642 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.714 -8.370 -2.061 1.00 0.00 H new ATOM 0 HG2 PRO A 65 2.145 -5.721 -1.788 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.755 -6.346 -2.653 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.841 -4.989 0.001 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.515 -5.167 -1.095 1.00 0.00 H new ATOM 90 N SER A 66 0.962 -10.321 0.532 1.00 0.00 N ATOM 91 CA SER A 66 1.452 -11.268 1.572 1.00 0.00 C ATOM 92 C SER A 66 2.919 -10.978 1.900 1.00 0.00 C ATOM 93 O SER A 66 3.507 -11.625 2.744 1.00 0.00 O ATOM 94 CB SER A 66 1.329 -12.697 1.045 1.00 0.00 C ATOM 95 OG SER A 66 -0.041 -12.996 0.815 1.00 0.00 O ATOM 0 H SER A 66 0.692 -10.755 -0.351 1.00 0.00 H new ATOM 0 HA SER A 66 0.854 -11.148 2.475 1.00 0.00 H new ATOM 0 HB2 SER A 66 1.897 -12.806 0.121 1.00 0.00 H new ATOM 0 HB3 SER A 66 1.751 -13.400 1.764 1.00 0.00 H new ATOM 0 HG SER A 66 -0.123 -13.911 0.475 1.00 0.00 H new ATOM 101 N ASP A 67 3.519 -10.024 1.236 1.00 0.00 N ATOM 102 CA ASP A 67 4.956 -9.714 1.512 1.00 0.00 C ATOM 103 C ASP A 67 5.119 -8.245 1.919 1.00 0.00 C ATOM 104 O ASP A 67 6.221 -7.739 1.981 1.00 0.00 O ATOM 105 CB ASP A 67 5.782 -9.987 0.253 1.00 0.00 C ATOM 106 CG ASP A 67 6.009 -11.492 0.108 1.00 0.00 C ATOM 107 OD1 ASP A 67 6.803 -12.028 0.865 1.00 0.00 O ATOM 108 OD2 ASP A 67 5.385 -12.085 -0.756 1.00 0.00 O ATOM 0 H ASP A 67 3.080 -9.448 0.518 1.00 0.00 H new ATOM 0 HA ASP A 67 5.303 -10.345 2.330 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.265 -9.600 -0.625 1.00 0.00 H new ATOM 0 HB3 ASP A 67 6.739 -9.468 0.313 1.00 0.00 H new ATOM 113 N ILE A 68 4.040 -7.557 2.195 1.00 0.00 N ATOM 114 CA ILE A 68 4.152 -6.121 2.594 1.00 0.00 C ATOM 115 C ILE A 68 3.693 -5.921 4.039 1.00 0.00 C ATOM 116 O ILE A 68 2.600 -6.292 4.421 1.00 0.00 O ATOM 117 CB ILE A 68 3.283 -5.253 1.679 1.00 0.00 C ATOM 118 CG1 ILE A 68 3.934 -5.113 0.294 1.00 0.00 C ATOM 119 CG2 ILE A 68 3.098 -3.869 2.306 1.00 0.00 C ATOM 120 CD1 ILE A 68 5.329 -4.481 0.405 1.00 0.00 C ATOM 0 H ILE A 68 3.090 -7.926 2.162 1.00 0.00 H new ATOM 0 HA ILE A 68 5.198 -5.829 2.505 1.00 0.00 H new ATOM 0 HB ILE A 68 2.311 -5.732 1.561 1.00 0.00 H new ATOM 0 HG12 ILE A 68 4.011 -6.093 -0.177 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.303 -4.499 -0.349 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.479 -3.253 1.653 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.612 -3.971 3.276 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.071 -3.395 2.436 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.769 -4.393 -0.589 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.245 -3.491 0.854 1.00 0.00 H new ATOM 0 HD13 ILE A 68 5.965 -5.110 1.028 1.00 0.00 H new ATOM 132 N ASP A 69 4.525 -5.309 4.831 1.00 0.00 N ATOM 133 CA ASP A 69 4.158 -5.041 6.248 1.00 0.00 C ATOM 134 C ASP A 69 3.442 -3.680 6.305 1.00 0.00 C ATOM 135 O ASP A 69 3.849 -2.745 5.644 1.00 0.00 O ATOM 136 CB ASP A 69 5.428 -4.997 7.101 1.00 0.00 C ATOM 137 CG ASP A 69 5.053 -4.985 8.584 1.00 0.00 C ATOM 138 OD1 ASP A 69 4.675 -3.933 9.071 1.00 0.00 O ATOM 139 OD2 ASP A 69 5.149 -6.030 9.207 1.00 0.00 O ATOM 0 H ASP A 69 5.451 -4.980 4.556 1.00 0.00 H new ATOM 0 HA ASP A 69 3.504 -5.825 6.631 1.00 0.00 H new ATOM 0 HB2 ASP A 69 6.055 -5.861 6.882 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.011 -4.109 6.856 1.00 0.00 H new ATOM 144 N PRO A 70 2.375 -3.560 7.062 1.00 0.00 N ATOM 145 CA PRO A 70 1.606 -2.280 7.155 1.00 0.00 C ATOM 146 C PRO A 70 2.411 -1.128 7.769 1.00 0.00 C ATOM 147 O PRO A 70 2.282 0.011 7.364 1.00 0.00 O ATOM 148 CB PRO A 70 0.408 -2.622 8.048 1.00 0.00 C ATOM 149 CG PRO A 70 0.788 -3.861 8.788 1.00 0.00 C ATOM 150 CD PRO A 70 1.784 -4.613 7.908 1.00 0.00 C ATOM 0 HA PRO A 70 1.328 -1.927 6.162 1.00 0.00 H new ATOM 0 HB2 PRO A 70 0.190 -1.807 8.738 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -0.490 -2.783 7.452 1.00 0.00 H new ATOM 0 HG2 PRO A 70 1.233 -3.614 9.752 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -0.090 -4.475 8.990 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.543 -5.118 8.505 1.00 0.00 H new ATOM 0 HD3 PRO A 70 1.290 -5.377 7.308 1.00 0.00 H new ATOM 158 N GLN A 71 3.237 -1.408 8.738 1.00 0.00 N ATOM 159 CA GLN A 71 4.038 -0.320 9.372 1.00 0.00 C ATOM 160 C GLN A 71 5.189 0.095 8.452 1.00 0.00 C ATOM 161 O GLN A 71 5.604 1.237 8.450 1.00 0.00 O ATOM 162 CB GLN A 71 4.592 -0.806 10.711 1.00 0.00 C ATOM 163 CG GLN A 71 3.433 -1.246 11.609 1.00 0.00 C ATOM 164 CD GLN A 71 3.904 -1.292 13.063 1.00 0.00 C ATOM 165 OE1 GLN A 71 3.311 -0.674 13.925 1.00 0.00 O ATOM 166 NE2 GLN A 71 4.951 -2.005 13.375 1.00 0.00 N ATOM 0 H GLN A 71 3.393 -2.341 9.119 1.00 0.00 H new ATOM 0 HA GLN A 71 3.395 0.544 9.539 1.00 0.00 H new ATOM 0 HB2 GLN A 71 5.280 -1.636 10.553 1.00 0.00 H new ATOM 0 HB3 GLN A 71 5.159 -0.010 11.194 1.00 0.00 H new ATOM 0 HG2 GLN A 71 2.597 -0.553 11.508 1.00 0.00 H new ATOM 0 HG3 GLN A 71 3.073 -2.228 11.301 1.00 0.00 H new ATOM 0 HE21 GLN A 71 5.449 -2.524 12.651 1.00 0.00 H new ATOM 0 HE22 GLN A 71 5.272 -2.044 14.342 1.00 0.00 H new ATOM 175 N VAL A 72 5.708 -0.804 7.664 1.00 0.00 N ATOM 176 CA VAL A 72 6.822 -0.418 6.754 1.00 0.00 C ATOM 177 C VAL A 72 6.240 0.191 5.477 1.00 0.00 C ATOM 178 O VAL A 72 6.898 0.936 4.779 1.00 0.00 O ATOM 179 CB VAL A 72 7.663 -1.644 6.402 1.00 0.00 C ATOM 180 CG1 VAL A 72 8.812 -1.221 5.484 1.00 0.00 C ATOM 181 CG2 VAL A 72 8.235 -2.252 7.686 1.00 0.00 C ATOM 0 H VAL A 72 5.413 -1.779 7.610 1.00 0.00 H new ATOM 0 HA VAL A 72 7.458 0.312 7.254 1.00 0.00 H new ATOM 0 HB VAL A 72 7.042 -2.382 5.894 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.415 -2.093 5.230 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.407 -0.782 4.572 1.00 0.00 H new ATOM 0 HG13 VAL A 72 9.434 -0.486 5.995 1.00 0.00 H new ATOM 0 HG21 VAL A 72 8.836 -3.127 7.438 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.859 -1.515 8.191 1.00 0.00 H new ATOM 0 HG23 VAL A 72 7.418 -2.547 8.344 1.00 0.00 H new ATOM 191 N PHE A 73 5.009 -0.118 5.167 1.00 0.00 N ATOM 192 CA PHE A 73 4.376 0.444 3.940 1.00 0.00 C ATOM 193 C PHE A 73 4.014 1.910 4.178 1.00 0.00 C ATOM 194 O PHE A 73 4.415 2.787 3.439 1.00 0.00 O ATOM 195 CB PHE A 73 3.104 -0.348 3.633 1.00 0.00 C ATOM 196 CG PHE A 73 2.463 0.179 2.370 1.00 0.00 C ATOM 197 CD1 PHE A 73 3.062 -0.063 1.129 1.00 0.00 C ATOM 198 CD2 PHE A 73 1.265 0.900 2.442 1.00 0.00 C ATOM 199 CE1 PHE A 73 2.464 0.418 -0.042 1.00 0.00 C ATOM 200 CE2 PHE A 73 0.666 1.382 1.271 1.00 0.00 C ATOM 201 CZ PHE A 73 1.265 1.140 0.029 1.00 0.00 C ATOM 0 H PHE A 73 4.412 -0.739 5.714 1.00 0.00 H new ATOM 0 HA PHE A 73 5.069 0.375 3.102 1.00 0.00 H new ATOM 0 HB2 PHE A 73 3.343 -1.405 3.516 1.00 0.00 H new ATOM 0 HB3 PHE A 73 2.406 -0.269 4.466 1.00 0.00 H new ATOM 0 HD1 PHE A 73 3.985 -0.621 1.074 1.00 0.00 H new ATOM 0 HD2 PHE A 73 0.803 1.085 3.400 1.00 0.00 H new ATOM 0 HE1 PHE A 73 2.927 0.233 -1.000 1.00 0.00 H new ATOM 0 HE2 PHE A 73 -0.257 1.940 1.326 1.00 0.00 H new ATOM 0 HZ PHE A 73 0.803 1.510 -0.874 1.00 0.00 H new ATOM 211 N TYR A 74 3.254 2.185 5.202 1.00 0.00 N ATOM 212 CA TYR A 74 2.868 3.598 5.471 1.00 0.00 C ATOM 213 C TYR A 74 4.129 4.440 5.687 1.00 0.00 C ATOM 214 O TYR A 74 4.088 5.654 5.634 1.00 0.00 O ATOM 215 CB TYR A 74 1.969 3.673 6.708 1.00 0.00 C ATOM 216 CG TYR A 74 0.574 3.218 6.349 1.00 0.00 C ATOM 217 CD1 TYR A 74 -0.170 3.927 5.397 1.00 0.00 C ATOM 218 CD2 TYR A 74 0.024 2.088 6.966 1.00 0.00 C ATOM 219 CE1 TYR A 74 -1.462 3.506 5.063 1.00 0.00 C ATOM 220 CE2 TYR A 74 -1.269 1.668 6.632 1.00 0.00 C ATOM 221 CZ TYR A 74 -2.012 2.377 5.679 1.00 0.00 C ATOM 222 OH TYR A 74 -3.284 1.962 5.349 1.00 0.00 O ATOM 0 H TYR A 74 2.886 1.498 5.860 1.00 0.00 H new ATOM 0 HA TYR A 74 2.316 3.988 4.615 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.374 3.046 7.503 1.00 0.00 H new ATOM 0 HB3 TYR A 74 1.943 4.694 7.089 1.00 0.00 H new ATOM 0 HD1 TYR A 74 0.254 4.799 4.921 1.00 0.00 H new ATOM 0 HD2 TYR A 74 0.597 1.540 7.700 1.00 0.00 H new ATOM 0 HE1 TYR A 74 -2.035 4.053 4.329 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -1.694 0.797 7.109 1.00 0.00 H new ATOM 0 HH TYR A 74 -3.512 1.162 5.868 1.00 0.00 H new ATOM 232 N GLU A 75 5.251 3.814 5.918 1.00 0.00 N ATOM 233 CA GLU A 75 6.508 4.591 6.121 1.00 0.00 C ATOM 234 C GLU A 75 7.023 5.083 4.765 1.00 0.00 C ATOM 235 O GLU A 75 8.005 5.793 4.684 1.00 0.00 O ATOM 236 CB GLU A 75 7.564 3.688 6.766 1.00 0.00 C ATOM 237 CG GLU A 75 7.711 4.049 8.245 1.00 0.00 C ATOM 238 CD GLU A 75 8.643 3.043 8.923 1.00 0.00 C ATOM 239 OE1 GLU A 75 9.824 3.059 8.617 1.00 0.00 O ATOM 240 OE2 GLU A 75 8.160 2.274 9.738 1.00 0.00 O ATOM 0 H GLU A 75 5.352 2.801 5.975 1.00 0.00 H new ATOM 0 HA GLU A 75 6.310 5.444 6.770 1.00 0.00 H new ATOM 0 HB2 GLU A 75 7.275 2.642 6.663 1.00 0.00 H new ATOM 0 HB3 GLU A 75 8.520 3.806 6.255 1.00 0.00 H new ATOM 0 HG2 GLU A 75 8.111 5.058 8.346 1.00 0.00 H new ATOM 0 HG3 GLU A 75 6.735 4.043 8.731 1.00 0.00 H new ATOM 247 N LEU A 76 6.367 4.706 3.701 1.00 0.00 N ATOM 248 CA LEU A 76 6.815 5.143 2.348 1.00 0.00 C ATOM 249 C LEU A 76 6.084 6.439 1.963 1.00 0.00 C ATOM 250 O LEU A 76 4.976 6.678 2.397 1.00 0.00 O ATOM 251 CB LEU A 76 6.475 4.045 1.334 1.00 0.00 C ATOM 252 CG LEU A 76 7.318 2.798 1.621 1.00 0.00 C ATOM 253 CD1 LEU A 76 6.850 1.652 0.723 1.00 0.00 C ATOM 254 CD2 LEU A 76 8.795 3.090 1.337 1.00 0.00 C ATOM 0 H LEU A 76 5.538 4.112 3.711 1.00 0.00 H new ATOM 0 HA LEU A 76 7.890 5.322 2.353 1.00 0.00 H new ATOM 0 HB2 LEU A 76 5.414 3.800 1.391 1.00 0.00 H new ATOM 0 HB3 LEU A 76 6.666 4.400 0.321 1.00 0.00 H new ATOM 0 HG LEU A 76 7.200 2.520 2.668 1.00 0.00 H new ATOM 0 HD11 LEU A 76 7.448 0.764 0.925 1.00 0.00 H new ATOM 0 HD12 LEU A 76 5.801 1.437 0.925 1.00 0.00 H new ATOM 0 HD13 LEU A 76 6.967 1.938 -0.322 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.388 2.199 1.543 1.00 0.00 H new ATOM 0 HD22 LEU A 76 8.916 3.372 0.291 1.00 0.00 H new ATOM 0 HD23 LEU A 76 9.134 3.907 1.974 1.00 0.00 H new ATOM 266 N PRO A 77 6.696 7.268 1.152 1.00 0.00 N ATOM 267 CA PRO A 77 6.080 8.552 0.707 1.00 0.00 C ATOM 268 C PRO A 77 4.735 8.328 0.006 1.00 0.00 C ATOM 269 O PRO A 77 4.449 7.249 -0.475 1.00 0.00 O ATOM 270 CB PRO A 77 7.100 9.166 -0.259 1.00 0.00 C ATOM 271 CG PRO A 77 8.087 8.088 -0.571 1.00 0.00 C ATOM 272 CD PRO A 77 8.032 7.076 0.571 1.00 0.00 C ATOM 0 HA PRO A 77 5.864 9.203 1.554 1.00 0.00 H new ATOM 0 HB2 PRO A 77 6.611 9.520 -1.167 1.00 0.00 H new ATOM 0 HB3 PRO A 77 7.594 10.026 0.193 1.00 0.00 H new ATOM 0 HG2 PRO A 77 7.846 7.609 -1.520 1.00 0.00 H new ATOM 0 HG3 PRO A 77 9.090 8.503 -0.669 1.00 0.00 H new ATOM 0 HD2 PRO A 77 8.167 6.057 0.208 1.00 0.00 H new ATOM 0 HD3 PRO A 77 8.817 7.259 1.305 1.00 0.00 H new ATOM 280 N GLU A 78 3.907 9.334 -0.047 1.00 0.00 N ATOM 281 CA GLU A 78 2.577 9.179 -0.704 1.00 0.00 C ATOM 282 C GLU A 78 2.746 8.784 -2.174 1.00 0.00 C ATOM 283 O GLU A 78 2.124 7.854 -2.646 1.00 0.00 O ATOM 284 CB GLU A 78 1.810 10.500 -0.620 1.00 0.00 C ATOM 285 CG GLU A 78 2.637 11.614 -1.261 1.00 0.00 C ATOM 286 CD GLU A 78 2.347 12.935 -0.547 1.00 0.00 C ATOM 287 OE1 GLU A 78 2.595 13.008 0.646 1.00 0.00 O ATOM 288 OE2 GLU A 78 1.879 13.851 -1.202 1.00 0.00 O ATOM 0 H GLU A 78 4.094 10.260 0.337 1.00 0.00 H new ATOM 0 HA GLU A 78 2.023 8.394 -0.190 1.00 0.00 H new ATOM 0 HB2 GLU A 78 0.850 10.408 -1.128 1.00 0.00 H new ATOM 0 HB3 GLU A 78 1.598 10.744 0.421 1.00 0.00 H new ATOM 0 HG2 GLU A 78 3.699 11.378 -1.195 1.00 0.00 H new ATOM 0 HG3 GLU A 78 2.394 11.699 -2.320 1.00 0.00 H new ATOM 295 N ALA A 79 3.568 9.483 -2.910 1.00 0.00 N ATOM 296 CA ALA A 79 3.744 9.132 -4.349 1.00 0.00 C ATOM 297 C ALA A 79 4.041 7.639 -4.480 1.00 0.00 C ATOM 298 O ALA A 79 3.606 6.988 -5.410 1.00 0.00 O ATOM 299 CB ALA A 79 4.902 9.939 -4.940 1.00 0.00 C ATOM 0 H ALA A 79 4.121 10.275 -2.581 1.00 0.00 H new ATOM 0 HA ALA A 79 2.828 9.368 -4.891 1.00 0.00 H new ATOM 0 HB1 ALA A 79 5.027 9.680 -5.991 1.00 0.00 H new ATOM 0 HB2 ALA A 79 4.686 11.004 -4.852 1.00 0.00 H new ATOM 0 HB3 ALA A 79 5.819 9.709 -4.398 1.00 0.00 H new ATOM 305 N VAL A 80 4.761 7.087 -3.545 1.00 0.00 N ATOM 306 CA VAL A 80 5.070 5.631 -3.603 1.00 0.00 C ATOM 307 C VAL A 80 3.850 4.849 -3.120 1.00 0.00 C ATOM 308 O VAL A 80 3.536 3.786 -3.618 1.00 0.00 O ATOM 309 CB VAL A 80 6.264 5.331 -2.701 1.00 0.00 C ATOM 310 CG1 VAL A 80 6.374 3.820 -2.490 1.00 0.00 C ATOM 311 CG2 VAL A 80 7.539 5.847 -3.370 1.00 0.00 C ATOM 0 H VAL A 80 5.150 7.581 -2.742 1.00 0.00 H new ATOM 0 HA VAL A 80 5.312 5.340 -4.625 1.00 0.00 H new ATOM 0 HB VAL A 80 6.131 5.822 -1.737 1.00 0.00 H new ATOM 0 HG11 VAL A 80 7.226 3.604 -1.846 1.00 0.00 H new ATOM 0 HG12 VAL A 80 5.462 3.451 -2.021 1.00 0.00 H new ATOM 0 HG13 VAL A 80 6.512 3.327 -3.452 1.00 0.00 H new ATOM 0 HG21 VAL A 80 8.396 5.636 -2.731 1.00 0.00 H new ATOM 0 HG22 VAL A 80 7.672 5.351 -4.331 1.00 0.00 H new ATOM 0 HG23 VAL A 80 7.459 6.923 -3.525 1.00 0.00 H new ATOM 321 N GLN A 81 3.154 5.384 -2.156 1.00 0.00 N ATOM 322 CA GLN A 81 1.941 4.701 -1.629 1.00 0.00 C ATOM 323 C GLN A 81 0.895 4.589 -2.741 1.00 0.00 C ATOM 324 O GLN A 81 0.352 3.533 -2.997 1.00 0.00 O ATOM 325 CB GLN A 81 1.366 5.531 -0.478 1.00 0.00 C ATOM 326 CG GLN A 81 0.227 4.764 0.199 1.00 0.00 C ATOM 327 CD GLN A 81 0.346 4.910 1.718 1.00 0.00 C ATOM 328 OE1 GLN A 81 1.518 4.794 2.282 1.00 0.00 O flip ATOM 329 NE2 GLN A 81 -0.636 5.130 2.398 1.00 0.00 N flip ATOM 0 H GLN A 81 3.376 6.273 -1.707 1.00 0.00 H new ATOM 0 HA GLN A 81 2.203 3.704 -1.276 1.00 0.00 H new ATOM 0 HB2 GLN A 81 2.148 5.753 0.248 1.00 0.00 H new ATOM 0 HB3 GLN A 81 1.000 6.486 -0.854 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -0.736 5.147 -0.140 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.267 3.711 -0.080 1.00 0.00 H new ATOM 0 HE21 GLN A 81 -1.551 5.221 1.957 1.00 0.00 H new ATOM 0 HE22 GLN A 81 -0.545 5.224 3.410 1.00 0.00 H new ATOM 338 N LYS A 82 0.606 5.679 -3.396 1.00 0.00 N ATOM 339 CA LYS A 82 -0.408 5.662 -4.488 1.00 0.00 C ATOM 340 C LYS A 82 0.051 4.739 -5.619 1.00 0.00 C ATOM 341 O LYS A 82 -0.692 3.896 -6.083 1.00 0.00 O ATOM 342 CB LYS A 82 -0.577 7.083 -5.042 1.00 0.00 C ATOM 343 CG LYS A 82 -1.536 7.889 -4.155 1.00 0.00 C ATOM 344 CD LYS A 82 -0.827 8.297 -2.861 1.00 0.00 C ATOM 345 CE LYS A 82 -1.780 9.123 -1.996 1.00 0.00 C ATOM 346 NZ LYS A 82 -1.474 10.574 -2.160 1.00 0.00 N ATOM 0 H LYS A 82 1.033 6.589 -3.220 1.00 0.00 H new ATOM 0 HA LYS A 82 -1.355 5.298 -4.088 1.00 0.00 H new ATOM 0 HB2 LYS A 82 0.392 7.580 -5.088 1.00 0.00 H new ATOM 0 HB3 LYS A 82 -0.962 7.040 -6.061 1.00 0.00 H new ATOM 0 HG2 LYS A 82 -1.879 8.776 -4.687 1.00 0.00 H new ATOM 0 HG3 LYS A 82 -2.419 7.294 -3.924 1.00 0.00 H new ATOM 0 HD2 LYS A 82 -0.501 7.410 -2.317 1.00 0.00 H new ATOM 0 HD3 LYS A 82 0.067 8.876 -3.091 1.00 0.00 H new ATOM 0 HE2 LYS A 82 -2.813 8.924 -2.283 1.00 0.00 H new ATOM 0 HE3 LYS A 82 -1.679 8.836 -0.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 -1.213 10.980 -1.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 -0.683 10.689 -2.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 -2.312 11.066 -2.531 1.00 0.00 H new ATOM 360 N GLU A 83 1.263 4.894 -6.077 1.00 0.00 N ATOM 361 CA GLU A 83 1.750 4.029 -7.190 1.00 0.00 C ATOM 362 C GLU A 83 1.663 2.555 -6.786 1.00 0.00 C ATOM 363 O GLU A 83 1.305 1.706 -7.581 1.00 0.00 O ATOM 364 CB GLU A 83 3.200 4.384 -7.525 1.00 0.00 C ATOM 365 CG GLU A 83 3.269 5.815 -8.057 1.00 0.00 C ATOM 366 CD GLU A 83 4.720 6.299 -8.036 1.00 0.00 C ATOM 367 OE1 GLU A 83 5.551 5.592 -7.489 1.00 0.00 O ATOM 368 OE2 GLU A 83 4.976 7.366 -8.568 1.00 0.00 O ATOM 0 H GLU A 83 1.935 5.579 -5.731 1.00 0.00 H new ATOM 0 HA GLU A 83 1.125 4.196 -8.067 1.00 0.00 H new ATOM 0 HB2 GLU A 83 3.823 4.285 -6.636 1.00 0.00 H new ATOM 0 HB3 GLU A 83 3.592 3.690 -8.268 1.00 0.00 H new ATOM 0 HG2 GLU A 83 2.876 5.856 -9.073 1.00 0.00 H new ATOM 0 HG3 GLU A 83 2.647 6.471 -7.448 1.00 0.00 H new ATOM 375 N LEU A 84 1.979 2.235 -5.561 1.00 0.00 N ATOM 376 CA LEU A 84 1.906 0.811 -5.135 1.00 0.00 C ATOM 377 C LEU A 84 0.440 0.409 -4.965 1.00 0.00 C ATOM 378 O LEU A 84 0.054 -0.701 -5.275 1.00 0.00 O ATOM 379 CB LEU A 84 2.659 0.622 -3.815 1.00 0.00 C ATOM 380 CG LEU A 84 4.160 0.812 -4.051 1.00 0.00 C ATOM 381 CD1 LEU A 84 4.908 0.712 -2.720 1.00 0.00 C ATOM 382 CD2 LEU A 84 4.670 -0.277 -4.998 1.00 0.00 C ATOM 0 H LEU A 84 2.282 2.893 -4.843 1.00 0.00 H new ATOM 0 HA LEU A 84 2.368 0.180 -5.894 1.00 0.00 H new ATOM 0 HB2 LEU A 84 2.303 1.339 -3.075 1.00 0.00 H new ATOM 0 HB3 LEU A 84 2.466 -0.373 -3.413 1.00 0.00 H new ATOM 0 HG LEU A 84 4.332 1.794 -4.493 1.00 0.00 H new ATOM 0 HD11 LEU A 84 5.976 0.848 -2.892 1.00 0.00 H new ATOM 0 HD12 LEU A 84 4.548 1.486 -2.042 1.00 0.00 H new ATOM 0 HD13 LEU A 84 4.733 -0.269 -2.277 1.00 0.00 H new ATOM 0 HD21 LEU A 84 5.738 -0.142 -5.166 1.00 0.00 H new ATOM 0 HD22 LEU A 84 4.494 -1.257 -4.554 1.00 0.00 H new ATOM 0 HD23 LEU A 84 4.142 -0.209 -5.949 1.00 0.00 H new ATOM 394 N LEU A 85 -0.386 1.302 -4.495 1.00 0.00 N ATOM 395 CA LEU A 85 -1.825 0.955 -4.334 1.00 0.00 C ATOM 396 C LEU A 85 -2.442 0.774 -5.723 1.00 0.00 C ATOM 397 O LEU A 85 -3.271 -0.089 -5.936 1.00 0.00 O ATOM 398 CB LEU A 85 -2.554 2.076 -3.585 1.00 0.00 C ATOM 399 CG LEU A 85 -2.222 2.003 -2.092 1.00 0.00 C ATOM 400 CD1 LEU A 85 -2.610 3.320 -1.420 1.00 0.00 C ATOM 401 CD2 LEU A 85 -3.004 0.856 -1.441 1.00 0.00 C ATOM 0 H LEU A 85 -0.130 2.249 -4.218 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.921 0.033 -3.760 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -2.258 3.046 -3.986 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -3.630 1.985 -3.733 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.153 1.827 -1.971 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.374 3.269 -0.357 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -2.054 4.139 -1.876 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -3.679 3.492 -1.547 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.764 0.809 -0.379 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -4.073 1.029 -1.564 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -2.732 -0.086 -1.917 1.00 0.00 H new ATOM 413 N ALA A 86 -2.035 1.571 -6.674 1.00 0.00 N ATOM 414 CA ALA A 86 -2.590 1.430 -8.051 1.00 0.00 C ATOM 415 C ALA A 86 -2.166 0.074 -8.615 1.00 0.00 C ATOM 416 O ALA A 86 -2.905 -0.574 -9.330 1.00 0.00 O ATOM 417 CB ALA A 86 -2.043 2.547 -8.942 1.00 0.00 C ATOM 0 H ALA A 86 -1.344 2.312 -6.557 1.00 0.00 H new ATOM 0 HA ALA A 86 -3.677 1.497 -8.021 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -2.450 2.442 -9.948 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -2.333 3.514 -8.532 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -0.956 2.481 -8.982 1.00 0.00 H new ATOM 423 N GLU A 87 -0.986 -0.368 -8.278 1.00 0.00 N ATOM 424 CA GLU A 87 -0.522 -1.692 -8.773 1.00 0.00 C ATOM 425 C GLU A 87 -1.315 -2.783 -8.051 1.00 0.00 C ATOM 426 O GLU A 87 -1.699 -3.780 -8.634 1.00 0.00 O ATOM 427 CB GLU A 87 0.970 -1.856 -8.487 1.00 0.00 C ATOM 428 CG GLU A 87 1.501 -3.085 -9.226 1.00 0.00 C ATOM 429 CD GLU A 87 2.738 -3.620 -8.502 1.00 0.00 C ATOM 430 OE1 GLU A 87 2.606 -3.998 -7.349 1.00 0.00 O ATOM 431 OE2 GLU A 87 3.795 -3.638 -9.110 1.00 0.00 O ATOM 0 H GLU A 87 -0.325 0.130 -7.682 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.681 -1.767 -9.849 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.512 -0.965 -8.805 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.136 -1.964 -7.415 1.00 0.00 H new ATOM 0 HG2 GLU A 87 0.732 -3.856 -9.272 1.00 0.00 H new ATOM 0 HG3 GLU A 87 1.752 -2.824 -10.254 1.00 0.00 H new ATOM 438 N TRP A 88 -1.593 -2.586 -6.792 1.00 0.00 N ATOM 439 CA TRP A 88 -2.391 -3.593 -6.042 1.00 0.00 C ATOM 440 C TRP A 88 -3.801 -3.623 -6.631 1.00 0.00 C ATOM 441 O TRP A 88 -4.491 -4.621 -6.578 1.00 0.00 O ATOM 442 CB TRP A 88 -2.471 -3.189 -4.567 1.00 0.00 C ATOM 443 CG TRP A 88 -1.100 -3.142 -3.961 1.00 0.00 C ATOM 444 CD1 TRP A 88 0.048 -3.552 -4.560 1.00 0.00 C ATOM 445 CD2 TRP A 88 -0.718 -2.665 -2.638 1.00 0.00 C ATOM 446 NE1 TRP A 88 1.101 -3.360 -3.682 1.00 0.00 N ATOM 447 CE2 TRP A 88 0.680 -2.815 -2.489 1.00 0.00 C ATOM 448 CE3 TRP A 88 -1.443 -2.121 -1.561 1.00 0.00 C ATOM 449 CZ2 TRP A 88 1.336 -2.441 -1.318 1.00 0.00 C ATOM 450 CZ3 TRP A 88 -0.783 -1.744 -0.379 1.00 0.00 C ATOM 451 CH2 TRP A 88 0.603 -1.904 -0.259 1.00 0.00 C ATOM 0 H TRP A 88 -1.302 -1.772 -6.251 1.00 0.00 H new ATOM 0 HA TRP A 88 -1.924 -4.575 -6.121 1.00 0.00 H new ATOM 0 HB2 TRP A 88 -2.949 -2.214 -4.476 1.00 0.00 H new ATOM 0 HB3 TRP A 88 -3.092 -3.900 -4.022 1.00 0.00 H new ATOM 0 HD1 TRP A 88 0.126 -3.960 -5.557 1.00 0.00 H new ATOM 0 HE1 TRP A 88 2.071 -3.594 -3.893 1.00 0.00 H new ATOM 0 HE3 TRP A 88 -2.512 -1.993 -1.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 88 2.405 -2.566 -1.231 1.00 0.00 H new ATOM 0 HZ3 TRP A 88 -1.348 -1.328 0.442 1.00 0.00 H new ATOM 0 HH2 TRP A 88 1.104 -1.612 0.652 1.00 0.00 H new ATOM 462 N LYS A 89 -4.231 -2.524 -7.189 1.00 0.00 N ATOM 463 CA LYS A 89 -5.596 -2.467 -7.785 1.00 0.00 C ATOM 464 C LYS A 89 -5.609 -3.227 -9.111 1.00 0.00 C ATOM 465 O LYS A 89 -6.571 -3.892 -9.442 1.00 0.00 O ATOM 466 CB LYS A 89 -5.993 -1.006 -8.021 1.00 0.00 C ATOM 467 CG LYS A 89 -7.265 -0.944 -8.873 1.00 0.00 C ATOM 468 CD LYS A 89 -7.765 0.500 -8.944 1.00 0.00 C ATOM 469 CE LYS A 89 -6.812 1.331 -9.809 1.00 0.00 C ATOM 470 NZ LYS A 89 -7.475 2.609 -10.194 1.00 0.00 N ATOM 0 H LYS A 89 -3.693 -1.660 -7.258 1.00 0.00 H new ATOM 0 HA LYS A 89 -6.309 -2.927 -7.101 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -6.159 -0.506 -7.067 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.183 -0.476 -8.522 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.062 -1.319 -9.876 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -8.034 -1.585 -8.443 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -8.771 0.527 -9.364 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -7.826 0.924 -7.942 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -5.893 1.537 -9.261 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -6.532 0.771 -10.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -6.828 3.173 -10.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -8.340 2.403 -10.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -7.720 3.145 -9.337 1.00 0.00 H new ATOM 484 N ARG A 90 -4.556 -3.140 -9.880 1.00 0.00 N ATOM 485 CA ARG A 90 -4.527 -3.858 -11.170 1.00 0.00 C ATOM 486 C ARG A 90 -4.593 -5.363 -10.894 1.00 0.00 C ATOM 487 O ARG A 90 -5.336 -6.086 -11.526 1.00 0.00 O ATOM 488 CB ARG A 90 -3.233 -3.484 -11.886 1.00 0.00 C ATOM 489 CG ARG A 90 -3.074 -4.299 -13.159 1.00 0.00 C ATOM 490 CD ARG A 90 -4.182 -3.937 -14.151 1.00 0.00 C ATOM 491 NE ARG A 90 -3.689 -4.139 -15.543 1.00 0.00 N ATOM 492 CZ ARG A 90 -3.828 -5.299 -16.132 1.00 0.00 C ATOM 493 NH1 ARG A 90 -4.392 -6.294 -15.503 1.00 0.00 N ATOM 494 NH2 ARG A 90 -3.397 -5.462 -17.354 1.00 0.00 N ATOM 0 H ARG A 90 -3.718 -2.600 -9.663 1.00 0.00 H new ATOM 0 HA ARG A 90 -5.374 -3.587 -11.800 1.00 0.00 H new ATOM 0 HB2 ARG A 90 -3.238 -2.421 -12.126 1.00 0.00 H new ATOM 0 HB3 ARG A 90 -2.382 -3.658 -11.227 1.00 0.00 H new ATOM 0 HG2 ARG A 90 -2.098 -4.107 -13.605 1.00 0.00 H new ATOM 0 HG3 ARG A 90 -3.115 -5.363 -12.927 1.00 0.00 H new ATOM 0 HD2 ARG A 90 -5.061 -4.556 -13.972 1.00 0.00 H new ATOM 0 HD3 ARG A 90 -4.487 -2.900 -14.009 1.00 0.00 H new ATOM 0 HE ARG A 90 -3.241 -3.369 -16.039 1.00 0.00 H new ATOM 0 HH11 ARG A 90 -4.727 -6.169 -14.548 1.00 0.00 H new ATOM 0 HH12 ARG A 90 -4.498 -7.196 -15.967 1.00 0.00 H new ATOM 0 HH21 ARG A 90 -2.954 -4.686 -17.846 1.00 0.00 H new ATOM 0 HH22 ARG A 90 -3.504 -6.365 -17.816 1.00 0.00 H new ATOM 508 N THR A 91 -3.839 -5.839 -9.939 1.00 0.00 N ATOM 509 CA THR A 91 -3.889 -7.293 -9.617 1.00 0.00 C ATOM 510 C THR A 91 -4.992 -7.526 -8.583 1.00 0.00 C ATOM 511 O THR A 91 -5.750 -8.472 -8.664 1.00 0.00 O ATOM 512 CB THR A 91 -2.543 -7.739 -9.039 1.00 0.00 C ATOM 513 OG1 THR A 91 -2.515 -7.461 -7.645 1.00 0.00 O ATOM 514 CG2 THR A 91 -1.409 -6.985 -9.732 1.00 0.00 C ATOM 0 H THR A 91 -3.195 -5.287 -9.372 1.00 0.00 H new ATOM 0 HA THR A 91 -4.096 -7.867 -10.520 1.00 0.00 H new ATOM 0 HB THR A 91 -2.415 -8.809 -9.202 1.00 0.00 H new ATOM 0 HG1 THR A 91 -1.655 -7.747 -7.272 1.00 0.00 H new ATOM 0 HG21 THR A 91 -0.453 -7.305 -9.318 1.00 0.00 H new ATOM 0 HG22 THR A 91 -1.431 -7.197 -10.801 1.00 0.00 H new ATOM 0 HG23 THR A 91 -1.533 -5.914 -9.572 1.00 0.00 H new ATOM 522 N GLY A 92 -5.085 -6.658 -7.613 1.00 0.00 N ATOM 523 CA GLY A 92 -6.136 -6.810 -6.567 1.00 0.00 C ATOM 524 C GLY A 92 -5.586 -7.622 -5.395 1.00 0.00 C ATOM 525 O GLY A 92 -6.309 -8.333 -4.727 1.00 0.00 O ATOM 0 H GLY A 92 -4.476 -5.847 -7.500 1.00 0.00 H new ATOM 0 HA2 GLY A 92 -6.462 -5.829 -6.221 1.00 0.00 H new ATOM 0 HA3 GLY A 92 -7.011 -7.307 -6.987 1.00 0.00 H new TER 529 GLY A 92