USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=5 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 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN : amide:sc= -0.0116 X(o=-0.012,f=-0.23) USER MOD Single : A 74 TYR OH : rot 180:sc= -0.338 USER MOD Single : A 81 GLN :FLIP amide:sc= 0.0249 F(o=-2!,f=0.025) USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 61 -11.071 0.238 3.147 1.00 0.00 N ATOM 2 CA LYS A 61 -10.702 -0.950 2.331 1.00 0.00 C ATOM 3 C LYS A 61 -9.203 -0.908 2.033 1.00 0.00 C ATOM 4 O LYS A 61 -8.728 -0.029 1.343 1.00 0.00 O ATOM 5 CB LYS A 61 -11.479 -0.920 1.013 1.00 0.00 C ATOM 6 CG LYS A 61 -11.225 0.407 0.296 1.00 0.00 C ATOM 7 CD LYS A 61 -12.555 0.983 -0.191 1.00 0.00 C ATOM 8 CE LYS A 61 -13.182 0.029 -1.211 1.00 0.00 C ATOM 9 NZ LYS A 61 -14.074 0.796 -2.126 1.00 0.00 N ATOM 0 HA LYS A 61 -10.944 -1.861 2.878 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -11.171 -1.752 0.379 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -12.545 -1.043 1.205 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -10.737 1.110 0.971 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -10.551 0.254 -0.547 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -13.231 1.127 0.652 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -12.396 1.962 -0.643 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -12.402 -0.473 -1.783 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -13.750 -0.747 -0.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -14.500 0.148 -2.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -14.826 1.255 -1.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -13.519 1.521 -2.625 1.00 0.00 H new ATOM 23 N ILE A 62 -8.451 -1.851 2.531 1.00 0.00 N ATOM 24 CA ILE A 62 -6.987 -1.846 2.246 1.00 0.00 C ATOM 25 C ILE A 62 -6.449 -3.279 2.290 1.00 0.00 C ATOM 26 O ILE A 62 -6.626 -3.990 3.259 1.00 0.00 O ATOM 27 CB ILE A 62 -6.230 -1.000 3.278 1.00 0.00 C ATOM 28 CG1 ILE A 62 -6.831 0.410 3.355 1.00 0.00 C ATOM 29 CG2 ILE A 62 -4.761 -0.900 2.854 1.00 0.00 C ATOM 30 CD1 ILE A 62 -6.036 1.255 4.354 1.00 0.00 C ATOM 0 H ILE A 62 -8.782 -2.618 3.117 1.00 0.00 H new ATOM 0 HA ILE A 62 -6.835 -1.416 1.256 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.310 -1.471 4.258 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.812 0.878 2.371 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -7.876 0.354 3.661 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.213 -0.300 3.581 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -4.327 -1.899 2.806 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -4.697 -0.429 1.873 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -6.465 2.256 4.407 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -6.078 0.790 5.339 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -4.998 1.322 4.029 1.00 0.00 H new ATOM 42 N THR A 63 -5.786 -3.699 1.248 1.00 0.00 N ATOM 43 CA THR A 63 -5.221 -5.078 1.217 1.00 0.00 C ATOM 44 C THR A 63 -3.721 -4.996 0.922 1.00 0.00 C ATOM 45 O THR A 63 -3.308 -4.525 -0.119 1.00 0.00 O ATOM 46 CB THR A 63 -5.913 -5.892 0.120 1.00 0.00 C ATOM 47 OG1 THR A 63 -7.309 -5.943 0.380 1.00 0.00 O ATOM 48 CG2 THR A 63 -5.345 -7.312 0.097 1.00 0.00 C ATOM 0 H THR A 63 -5.610 -3.143 0.411 1.00 0.00 H new ATOM 0 HA THR A 63 -5.382 -5.563 2.180 1.00 0.00 H new ATOM 0 HB THR A 63 -5.739 -5.419 -0.847 1.00 0.00 H new ATOM 0 HG1 THR A 63 -7.754 -6.462 -0.322 1.00 0.00 H new ATOM 0 HG21 THR A 63 -5.839 -7.889 -0.685 1.00 0.00 H new ATOM 0 HG22 THR A 63 -4.274 -7.272 -0.103 1.00 0.00 H new ATOM 0 HG23 THR A 63 -5.516 -7.788 1.063 1.00 0.00 H new ATOM 56 N PHE A 64 -2.901 -5.447 1.834 1.00 0.00 N ATOM 57 CA PHE A 64 -1.429 -5.391 1.606 1.00 0.00 C ATOM 58 C PHE A 64 -0.935 -6.759 1.106 1.00 0.00 C ATOM 59 O PHE A 64 -1.269 -7.777 1.678 1.00 0.00 O ATOM 60 CB PHE A 64 -0.716 -5.078 2.924 1.00 0.00 C ATOM 61 CG PHE A 64 -1.264 -3.810 3.535 1.00 0.00 C ATOM 62 CD1 PHE A 64 -0.980 -2.570 2.952 1.00 0.00 C ATOM 63 CD2 PHE A 64 -2.039 -3.875 4.698 1.00 0.00 C ATOM 64 CE1 PHE A 64 -1.471 -1.394 3.534 1.00 0.00 C ATOM 65 CE2 PHE A 64 -2.533 -2.701 5.278 1.00 0.00 C ATOM 66 CZ PHE A 64 -2.248 -1.460 4.696 1.00 0.00 C ATOM 0 H PHE A 64 -3.187 -5.851 2.726 1.00 0.00 H new ATOM 0 HA PHE A 64 -1.214 -4.618 0.869 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.843 -5.908 3.619 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.354 -4.971 2.748 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -0.383 -2.520 2.054 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -2.256 -4.832 5.149 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -1.250 -0.437 3.086 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -3.134 -2.752 6.174 1.00 0.00 H new ATOM 0 HZ PHE A 64 -2.628 -0.554 5.144 1.00 0.00 H new ATOM 76 N PRO A 65 -0.124 -6.798 0.070 1.00 0.00 N ATOM 77 CA PRO A 65 0.425 -8.081 -0.454 1.00 0.00 C ATOM 78 C PRO A 65 0.966 -8.983 0.662 1.00 0.00 C ATOM 79 O PRO A 65 1.310 -8.526 1.735 1.00 0.00 O ATOM 80 CB PRO A 65 1.580 -7.643 -1.353 1.00 0.00 C ATOM 81 CG PRO A 65 1.250 -6.258 -1.793 1.00 0.00 C ATOM 82 CD PRO A 65 0.344 -5.644 -0.723 1.00 0.00 C ATOM 0 HA PRO A 65 -0.344 -8.662 -0.964 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.526 -7.667 -0.813 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.684 -8.310 -2.208 1.00 0.00 H new ATOM 0 HG2 PRO A 65 2.158 -5.667 -1.913 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.748 -6.272 -2.760 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.888 -4.931 -0.104 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.491 -5.105 -1.171 1.00 0.00 H new ATOM 90 N SER A 66 1.043 -10.259 0.411 1.00 0.00 N ATOM 91 CA SER A 66 1.560 -11.209 1.439 1.00 0.00 C ATOM 92 C SER A 66 3.024 -10.896 1.765 1.00 0.00 C ATOM 93 O SER A 66 3.624 -11.540 2.604 1.00 0.00 O ATOM 94 CB SER A 66 1.459 -12.635 0.896 1.00 0.00 C ATOM 95 OG SER A 66 2.542 -12.878 0.008 1.00 0.00 O ATOM 0 H SER A 66 0.767 -10.691 -0.471 1.00 0.00 H new ATOM 0 HA SER A 66 0.966 -11.109 2.348 1.00 0.00 H new ATOM 0 HB2 SER A 66 1.480 -13.351 1.717 1.00 0.00 H new ATOM 0 HB3 SER A 66 0.510 -12.772 0.377 1.00 0.00 H new ATOM 0 HG SER A 66 2.481 -13.792 -0.340 1.00 0.00 H new ATOM 101 N ASP A 67 3.610 -9.928 1.108 1.00 0.00 N ATOM 102 CA ASP A 67 5.041 -9.599 1.386 1.00 0.00 C ATOM 103 C ASP A 67 5.187 -8.126 1.785 1.00 0.00 C ATOM 104 O ASP A 67 6.282 -7.599 1.822 1.00 0.00 O ATOM 105 CB ASP A 67 5.872 -9.871 0.131 1.00 0.00 C ATOM 106 CG ASP A 67 6.890 -10.974 0.423 1.00 0.00 C ATOM 107 OD1 ASP A 67 6.478 -12.114 0.552 1.00 0.00 O ATOM 108 OD2 ASP A 67 8.065 -10.658 0.513 1.00 0.00 O ATOM 0 H ASP A 67 3.162 -9.353 0.394 1.00 0.00 H new ATOM 0 HA ASP A 67 5.393 -10.220 2.210 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.222 -10.170 -0.691 1.00 0.00 H new ATOM 0 HB3 ASP A 67 6.385 -8.962 -0.183 1.00 0.00 H new ATOM 113 N ILE A 68 4.103 -7.455 2.080 1.00 0.00 N ATOM 114 CA ILE A 68 4.196 -6.014 2.470 1.00 0.00 C ATOM 115 C ILE A 68 3.724 -5.813 3.912 1.00 0.00 C ATOM 116 O ILE A 68 2.638 -6.205 4.291 1.00 0.00 O ATOM 117 CB ILE A 68 3.317 -5.174 1.542 1.00 0.00 C ATOM 118 CG1 ILE A 68 3.963 -5.055 0.151 1.00 0.00 C ATOM 119 CG2 ILE A 68 3.118 -3.778 2.138 1.00 0.00 C ATOM 120 CD1 ILE A 68 5.358 -4.425 0.250 1.00 0.00 C ATOM 0 H ILE A 68 3.159 -7.841 2.068 1.00 0.00 H new ATOM 0 HA ILE A 68 5.237 -5.702 2.388 1.00 0.00 H new ATOM 0 HB ILE A 68 2.350 -5.666 1.439 1.00 0.00 H new ATOM 0 HG12 ILE A 68 4.036 -6.042 -0.306 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.331 -4.449 -0.498 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.491 -3.184 1.473 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.635 -3.863 3.111 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.086 -3.291 2.255 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.795 -4.351 -0.746 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.277 -3.429 0.686 1.00 0.00 H new ATOM 0 HD13 ILE A 68 5.994 -5.047 0.880 1.00 0.00 H new ATOM 132 N ASP A 69 4.539 -5.182 4.709 1.00 0.00 N ATOM 133 CA ASP A 69 4.157 -4.920 6.126 1.00 0.00 C ATOM 134 C ASP A 69 3.453 -3.552 6.199 1.00 0.00 C ATOM 135 O ASP A 69 3.881 -2.607 5.567 1.00 0.00 O ATOM 136 CB ASP A 69 5.416 -4.907 6.998 1.00 0.00 C ATOM 137 CG ASP A 69 5.024 -4.768 8.471 1.00 0.00 C ATOM 138 OD1 ASP A 69 4.919 -3.644 8.931 1.00 0.00 O ATOM 139 OD2 ASP A 69 4.835 -5.789 9.111 1.00 0.00 O ATOM 0 H ASP A 69 5.459 -4.834 4.439 1.00 0.00 H new ATOM 0 HA ASP A 69 3.486 -5.699 6.487 1.00 0.00 H new ATOM 0 HB2 ASP A 69 5.983 -5.826 6.848 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.064 -4.081 6.705 1.00 0.00 H new ATOM 144 N PRO A 70 2.375 -3.438 6.945 1.00 0.00 N ATOM 145 CA PRO A 70 1.619 -2.154 7.058 1.00 0.00 C ATOM 146 C PRO A 70 2.432 -1.040 7.727 1.00 0.00 C ATOM 147 O PRO A 70 2.342 0.114 7.358 1.00 0.00 O ATOM 148 CB PRO A 70 0.398 -2.504 7.915 1.00 0.00 C ATOM 149 CG PRO A 70 0.743 -3.771 8.625 1.00 0.00 C ATOM 150 CD PRO A 70 1.762 -4.505 7.756 1.00 0.00 C ATOM 0 HA PRO A 70 1.362 -1.767 6.072 1.00 0.00 H new ATOM 0 HB2 PRO A 70 0.178 -1.707 8.625 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -0.489 -2.633 7.295 1.00 0.00 H new ATOM 0 HG2 PRO A 70 1.157 -3.560 9.611 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -0.146 -4.383 8.777 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.505 -5.022 8.363 1.00 0.00 H new ATOM 0 HD3 PRO A 70 1.283 -5.257 7.129 1.00 0.00 H new ATOM 158 N GLN A 71 3.221 -1.375 8.709 1.00 0.00 N ATOM 159 CA GLN A 71 4.036 -0.338 9.403 1.00 0.00 C ATOM 160 C GLN A 71 5.164 0.133 8.483 1.00 0.00 C ATOM 161 O GLN A 71 5.539 1.289 8.494 1.00 0.00 O ATOM 162 CB GLN A 71 4.630 -0.925 10.687 1.00 0.00 C ATOM 163 CG GLN A 71 3.520 -1.560 11.529 1.00 0.00 C ATOM 164 CD GLN A 71 4.140 -2.494 12.571 1.00 0.00 C ATOM 165 OE1 GLN A 71 4.922 -3.362 12.238 1.00 0.00 O ATOM 166 NE2 GLN A 71 3.820 -2.351 13.829 1.00 0.00 N ATOM 0 H GLN A 71 3.337 -2.325 9.062 1.00 0.00 H new ATOM 0 HA GLN A 71 3.400 0.511 9.655 1.00 0.00 H new ATOM 0 HB2 GLN A 71 5.385 -1.672 10.441 1.00 0.00 H new ATOM 0 HB3 GLN A 71 5.130 -0.143 11.258 1.00 0.00 H new ATOM 0 HG2 GLN A 71 2.935 -0.784 12.023 1.00 0.00 H new ATOM 0 HG3 GLN A 71 2.836 -2.116 10.888 1.00 0.00 H new ATOM 0 HE21 GLN A 71 3.163 -1.622 14.109 1.00 0.00 H new ATOM 0 HE22 GLN A 71 4.227 -2.968 14.532 1.00 0.00 H new ATOM 175 N VAL A 72 5.704 -0.739 7.681 1.00 0.00 N ATOM 176 CA VAL A 72 6.799 -0.319 6.763 1.00 0.00 C ATOM 177 C VAL A 72 6.188 0.330 5.521 1.00 0.00 C ATOM 178 O VAL A 72 6.827 1.097 4.828 1.00 0.00 O ATOM 179 CB VAL A 72 7.618 -1.540 6.341 1.00 0.00 C ATOM 180 CG1 VAL A 72 8.771 -1.099 5.437 1.00 0.00 C ATOM 181 CG2 VAL A 72 8.184 -2.228 7.586 1.00 0.00 C ATOM 0 H VAL A 72 5.436 -1.721 7.620 1.00 0.00 H new ATOM 0 HA VAL A 72 7.449 0.391 7.274 1.00 0.00 H new ATOM 0 HB VAL A 72 6.977 -2.235 5.798 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.353 -1.971 5.138 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.371 -0.608 4.550 1.00 0.00 H new ATOM 0 HG13 VAL A 72 9.412 -0.403 5.978 1.00 0.00 H new ATOM 0 HG21 VAL A 72 8.768 -3.098 7.287 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.823 -1.531 8.128 1.00 0.00 H new ATOM 0 HG23 VAL A 72 7.364 -2.545 8.231 1.00 0.00 H new ATOM 191 N PHE A 73 4.954 0.019 5.229 1.00 0.00 N ATOM 192 CA PHE A 73 4.289 0.601 4.029 1.00 0.00 C ATOM 193 C PHE A 73 3.939 2.070 4.284 1.00 0.00 C ATOM 194 O PHE A 73 4.327 2.948 3.540 1.00 0.00 O ATOM 195 CB PHE A 73 3.009 -0.191 3.754 1.00 0.00 C ATOM 196 CG PHE A 73 2.370 0.282 2.473 1.00 0.00 C ATOM 197 CD1 PHE A 73 2.998 0.040 1.247 1.00 0.00 C ATOM 198 CD2 PHE A 73 1.142 0.954 2.511 1.00 0.00 C ATOM 199 CE1 PHE A 73 2.399 0.471 0.059 1.00 0.00 C ATOM 200 CE2 PHE A 73 0.544 1.387 1.322 1.00 0.00 C ATOM 201 CZ PHE A 73 1.173 1.144 0.095 1.00 0.00 C ATOM 0 H PHE A 73 4.374 -0.618 5.775 1.00 0.00 H new ATOM 0 HA PHE A 73 4.959 0.546 3.171 1.00 0.00 H new ATOM 0 HB2 PHE A 73 3.238 -1.254 3.684 1.00 0.00 H new ATOM 0 HB3 PHE A 73 2.312 -0.069 4.583 1.00 0.00 H new ATOM 0 HD1 PHE A 73 3.945 -0.479 1.218 1.00 0.00 H new ATOM 0 HD2 PHE A 73 0.656 1.138 3.458 1.00 0.00 H new ATOM 0 HE1 PHE A 73 2.884 0.284 -0.888 1.00 0.00 H new ATOM 0 HE2 PHE A 73 -0.402 1.908 1.351 1.00 0.00 H new ATOM 0 HZ PHE A 73 0.712 1.476 -0.823 1.00 0.00 H new ATOM 211 N TYR A 74 3.199 2.342 5.325 1.00 0.00 N ATOM 212 CA TYR A 74 2.822 3.756 5.610 1.00 0.00 C ATOM 213 C TYR A 74 4.086 4.587 5.840 1.00 0.00 C ATOM 214 O TYR A 74 4.059 5.800 5.778 1.00 0.00 O ATOM 215 CB TYR A 74 1.924 3.823 6.846 1.00 0.00 C ATOM 216 CG TYR A 74 0.542 3.318 6.500 1.00 0.00 C ATOM 217 CD1 TYR A 74 -0.229 3.976 5.531 1.00 0.00 C ATOM 218 CD2 TYR A 74 0.028 2.190 7.153 1.00 0.00 C ATOM 219 CE1 TYR A 74 -1.510 3.505 5.217 1.00 0.00 C ATOM 220 CE2 TYR A 74 -1.252 1.720 6.838 1.00 0.00 C ATOM 221 CZ TYR A 74 -2.021 2.378 5.871 1.00 0.00 C ATOM 222 OH TYR A 74 -3.284 1.916 5.563 1.00 0.00 O ATOM 0 H TYR A 74 2.842 1.652 5.986 1.00 0.00 H new ATOM 0 HA TYR A 74 2.275 4.158 4.757 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.350 3.223 7.650 1.00 0.00 H new ATOM 0 HB3 TYR A 74 1.866 4.849 7.210 1.00 0.00 H new ATOM 0 HD1 TYR A 74 0.165 4.846 5.027 1.00 0.00 H new ATOM 0 HD2 TYR A 74 0.620 1.683 7.900 1.00 0.00 H new ATOM 0 HE1 TYR A 74 -2.104 4.011 4.470 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -1.647 0.850 7.341 1.00 0.00 H new ATOM 0 HH TYR A 74 -3.485 1.126 6.106 1.00 0.00 H new ATOM 232 N GLU A 75 5.196 3.951 6.093 1.00 0.00 N ATOM 233 CA GLU A 75 6.456 4.716 6.310 1.00 0.00 C ATOM 234 C GLU A 75 7.001 5.176 4.956 1.00 0.00 C ATOM 235 O GLU A 75 7.981 5.890 4.879 1.00 0.00 O ATOM 236 CB GLU A 75 7.488 3.814 6.995 1.00 0.00 C ATOM 237 CG GLU A 75 7.179 3.723 8.491 1.00 0.00 C ATOM 238 CD GLU A 75 7.543 5.045 9.170 1.00 0.00 C ATOM 239 OE1 GLU A 75 6.707 5.933 9.181 1.00 0.00 O ATOM 240 OE2 GLU A 75 8.651 5.145 9.669 1.00 0.00 O ATOM 0 H GLU A 75 5.285 2.937 6.159 1.00 0.00 H new ATOM 0 HA GLU A 75 6.257 5.582 6.941 1.00 0.00 H new ATOM 0 HB2 GLU A 75 7.470 2.820 6.549 1.00 0.00 H new ATOM 0 HB3 GLU A 75 8.491 4.213 6.844 1.00 0.00 H new ATOM 0 HG2 GLU A 75 6.122 3.504 8.642 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.742 2.905 8.940 1.00 0.00 H new ATOM 247 N LEU A 76 6.373 4.767 3.887 1.00 0.00 N ATOM 248 CA LEU A 76 6.854 5.172 2.536 1.00 0.00 C ATOM 249 C LEU A 76 6.137 6.458 2.094 1.00 0.00 C ATOM 250 O LEU A 76 5.011 6.702 2.480 1.00 0.00 O ATOM 251 CB LEU A 76 6.539 4.055 1.536 1.00 0.00 C ATOM 252 CG LEU A 76 7.381 2.819 1.863 1.00 0.00 C ATOM 253 CD1 LEU A 76 6.925 1.646 0.992 1.00 0.00 C ATOM 254 CD2 LEU A 76 8.860 3.109 1.587 1.00 0.00 C ATOM 0 H LEU A 76 5.547 4.169 3.891 1.00 0.00 H new ATOM 0 HA LEU A 76 7.929 5.350 2.572 1.00 0.00 H new ATOM 0 HB2 LEU A 76 5.479 3.806 1.576 1.00 0.00 H new ATOM 0 HB3 LEU A 76 6.749 4.392 0.521 1.00 0.00 H new ATOM 0 HG LEU A 76 7.253 2.567 2.916 1.00 0.00 H new ATOM 0 HD11 LEU A 76 7.524 0.766 1.224 1.00 0.00 H new ATOM 0 HD12 LEU A 76 5.875 1.433 1.190 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.051 1.903 -0.060 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.454 2.226 1.822 1.00 0.00 H new ATOM 0 HD22 LEU A 76 8.990 3.365 0.536 1.00 0.00 H new ATOM 0 HD23 LEU A 76 9.189 3.943 2.207 1.00 0.00 H new ATOM 266 N PRO A 77 6.770 7.270 1.275 1.00 0.00 N ATOM 267 CA PRO A 77 6.151 8.531 0.774 1.00 0.00 C ATOM 268 C PRO A 77 4.784 8.276 0.131 1.00 0.00 C ATOM 269 O PRO A 77 4.477 7.176 -0.286 1.00 0.00 O ATOM 270 CB PRO A 77 7.125 9.060 -0.280 1.00 0.00 C ATOM 271 CG PRO A 77 8.415 8.331 -0.084 1.00 0.00 C ATOM 272 CD PRO A 77 8.135 7.081 0.752 1.00 0.00 C ATOM 0 HA PRO A 77 5.983 9.234 1.590 1.00 0.00 H new ATOM 0 HB2 PRO A 77 6.736 8.893 -1.284 1.00 0.00 H new ATOM 0 HB3 PRO A 77 7.268 10.135 -0.169 1.00 0.00 H new ATOM 0 HG2 PRO A 77 8.846 8.056 -1.047 1.00 0.00 H new ATOM 0 HG3 PRO A 77 9.140 8.970 0.419 1.00 0.00 H new ATOM 0 HD2 PRO A 77 8.204 6.177 0.146 1.00 0.00 H new ATOM 0 HD3 PRO A 77 8.857 6.978 1.562 1.00 0.00 H new ATOM 280 N GLU A 78 3.960 9.284 0.048 1.00 0.00 N ATOM 281 CA GLU A 78 2.614 9.103 -0.567 1.00 0.00 C ATOM 282 C GLU A 78 2.760 8.687 -2.033 1.00 0.00 C ATOM 283 O GLU A 78 2.136 7.746 -2.481 1.00 0.00 O ATOM 284 CB GLU A 78 1.833 10.419 -0.490 1.00 0.00 C ATOM 285 CG GLU A 78 2.805 11.601 -0.531 1.00 0.00 C ATOM 286 CD GLU A 78 2.046 12.871 -0.924 1.00 0.00 C ATOM 287 OE1 GLU A 78 1.661 12.975 -2.076 1.00 0.00 O ATOM 288 OE2 GLU A 78 1.861 13.716 -0.062 1.00 0.00 O ATOM 0 H GLU A 78 4.161 10.227 0.380 1.00 0.00 H new ATOM 0 HA GLU A 78 2.078 8.325 -0.024 1.00 0.00 H new ATOM 0 HB2 GLU A 78 1.130 10.485 -1.321 1.00 0.00 H new ATOM 0 HB3 GLU A 78 1.246 10.451 0.428 1.00 0.00 H new ATOM 0 HG2 GLU A 78 3.276 11.733 0.443 1.00 0.00 H new ATOM 0 HG3 GLU A 78 3.603 11.405 -1.247 1.00 0.00 H new ATOM 295 N ALA A 79 3.565 9.382 -2.791 1.00 0.00 N ATOM 296 CA ALA A 79 3.728 9.019 -4.229 1.00 0.00 C ATOM 297 C ALA A 79 4.055 7.527 -4.354 1.00 0.00 C ATOM 298 O ALA A 79 3.621 6.862 -5.275 1.00 0.00 O ATOM 299 CB ALA A 79 4.856 9.847 -4.843 1.00 0.00 C ATOM 0 H ALA A 79 4.115 10.182 -2.479 1.00 0.00 H new ATOM 0 HA ALA A 79 2.799 9.227 -4.759 1.00 0.00 H new ATOM 0 HB1 ALA A 79 4.973 9.580 -5.893 1.00 0.00 H new ATOM 0 HB2 ALA A 79 4.615 10.907 -4.763 1.00 0.00 H new ATOM 0 HB3 ALA A 79 5.786 9.645 -4.312 1.00 0.00 H new ATOM 305 N VAL A 80 4.798 6.990 -3.424 1.00 0.00 N ATOM 306 CA VAL A 80 5.131 5.538 -3.483 1.00 0.00 C ATOM 307 C VAL A 80 3.907 4.741 -3.038 1.00 0.00 C ATOM 308 O VAL A 80 3.619 3.677 -3.547 1.00 0.00 O ATOM 309 CB VAL A 80 6.300 5.238 -2.541 1.00 0.00 C ATOM 310 CG1 VAL A 80 6.597 3.738 -2.552 1.00 0.00 C ATOM 311 CG2 VAL A 80 7.540 6.005 -3.008 1.00 0.00 C ATOM 0 H VAL A 80 5.188 7.493 -2.627 1.00 0.00 H new ATOM 0 HA VAL A 80 5.412 5.263 -4.500 1.00 0.00 H new ATOM 0 HB VAL A 80 6.038 5.548 -1.529 1.00 0.00 H new ATOM 0 HG11 VAL A 80 7.429 3.527 -1.881 1.00 0.00 H new ATOM 0 HG12 VAL A 80 5.715 3.190 -2.220 1.00 0.00 H new ATOM 0 HG13 VAL A 80 6.858 3.426 -3.563 1.00 0.00 H new ATOM 0 HG21 VAL A 80 8.373 5.792 -2.338 1.00 0.00 H new ATOM 0 HG22 VAL A 80 7.800 5.695 -4.020 1.00 0.00 H new ATOM 0 HG23 VAL A 80 7.331 7.075 -2.999 1.00 0.00 H new ATOM 321 N GLN A 81 3.182 5.268 -2.092 1.00 0.00 N ATOM 322 CA GLN A 81 1.964 4.574 -1.597 1.00 0.00 C ATOM 323 C GLN A 81 0.949 4.452 -2.735 1.00 0.00 C ATOM 324 O GLN A 81 0.367 3.409 -2.956 1.00 0.00 O ATOM 325 CB GLN A 81 1.354 5.399 -0.460 1.00 0.00 C ATOM 326 CG GLN A 81 0.196 4.633 0.182 1.00 0.00 C ATOM 327 CD GLN A 81 0.276 4.781 1.701 1.00 0.00 C ATOM 328 OE1 GLN A 81 1.419 4.598 2.300 1.00 0.00 O flip ATOM 329 NE2 GLN A 81 -0.711 5.066 2.349 1.00 0.00 N flip ATOM 0 H GLN A 81 3.384 6.158 -1.637 1.00 0.00 H new ATOM 0 HA GLN A 81 2.225 3.579 -1.237 1.00 0.00 H new ATOM 0 HB2 GLN A 81 2.115 5.619 0.289 1.00 0.00 H new ATOM 0 HB3 GLN A 81 0.999 6.355 -0.844 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -0.757 5.017 -0.183 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.243 3.580 -0.096 1.00 0.00 H new ATOM 0 HE21 GLN A 81 -1.605 5.209 1.880 1.00 0.00 H new ATOM 0 HE22 GLN A 81 -0.646 5.162 3.362 1.00 0.00 H new ATOM 338 N LYS A 82 0.722 5.520 -3.451 1.00 0.00 N ATOM 339 CA LYS A 82 -0.268 5.484 -4.565 1.00 0.00 C ATOM 340 C LYS A 82 0.194 4.524 -5.664 1.00 0.00 C ATOM 341 O LYS A 82 -0.557 3.685 -6.117 1.00 0.00 O ATOM 342 CB LYS A 82 -0.411 6.888 -5.160 1.00 0.00 C ATOM 343 CG LYS A 82 -1.436 7.694 -4.358 1.00 0.00 C ATOM 344 CD LYS A 82 -0.861 8.025 -2.979 1.00 0.00 C ATOM 345 CE LYS A 82 -1.849 8.911 -2.218 1.00 0.00 C ATOM 346 NZ LYS A 82 -1.711 8.665 -0.755 1.00 0.00 N ATOM 0 H LYS A 82 1.182 6.420 -3.311 1.00 0.00 H new ATOM 0 HA LYS A 82 -1.224 5.140 -4.171 1.00 0.00 H new ATOM 0 HB2 LYS A 82 0.553 7.397 -5.149 1.00 0.00 H new ATOM 0 HB3 LYS A 82 -0.724 6.820 -6.202 1.00 0.00 H new ATOM 0 HG2 LYS A 82 -1.688 8.612 -4.889 1.00 0.00 H new ATOM 0 HG3 LYS A 82 -2.359 7.124 -4.251 1.00 0.00 H new ATOM 0 HD2 LYS A 82 -0.673 7.108 -2.421 1.00 0.00 H new ATOM 0 HD3 LYS A 82 0.096 8.536 -3.085 1.00 0.00 H new ATOM 0 HE2 LYS A 82 -1.659 9.961 -2.441 1.00 0.00 H new ATOM 0 HE3 LYS A 82 -2.868 8.697 -2.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 -2.382 9.267 -0.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 -1.913 7.666 -0.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 -0.741 8.891 -0.455 1.00 0.00 H new ATOM 360 N GLU A 83 1.412 4.646 -6.113 1.00 0.00 N ATOM 361 CA GLU A 83 1.887 3.743 -7.200 1.00 0.00 C ATOM 362 C GLU A 83 1.745 2.280 -6.770 1.00 0.00 C ATOM 363 O GLU A 83 1.379 1.427 -7.558 1.00 0.00 O ATOM 364 CB GLU A 83 3.352 4.041 -7.520 1.00 0.00 C ATOM 365 CG GLU A 83 3.484 5.478 -8.029 1.00 0.00 C ATOM 366 CD GLU A 83 4.961 5.873 -8.066 1.00 0.00 C ATOM 367 OE1 GLU A 83 5.633 5.489 -9.008 1.00 0.00 O ATOM 368 OE2 GLU A 83 5.395 6.554 -7.152 1.00 0.00 O ATOM 0 H GLU A 83 2.095 5.326 -5.778 1.00 0.00 H new ATOM 0 HA GLU A 83 1.280 3.915 -8.089 1.00 0.00 H new ATOM 0 HB2 GLU A 83 3.965 3.902 -6.629 1.00 0.00 H new ATOM 0 HB3 GLU A 83 3.720 3.343 -8.272 1.00 0.00 H new ATOM 0 HG2 GLU A 83 3.049 5.564 -9.025 1.00 0.00 H new ATOM 0 HG3 GLU A 83 2.931 6.157 -7.380 1.00 0.00 H new ATOM 375 N LEU A 84 2.023 1.972 -5.536 1.00 0.00 N ATOM 376 CA LEU A 84 1.892 0.557 -5.095 1.00 0.00 C ATOM 377 C LEU A 84 0.410 0.210 -4.946 1.00 0.00 C ATOM 378 O LEU A 84 -0.004 -0.901 -5.214 1.00 0.00 O ATOM 379 CB LEU A 84 2.621 0.357 -3.765 1.00 0.00 C ATOM 380 CG LEU A 84 4.132 0.474 -3.994 1.00 0.00 C ATOM 381 CD1 LEU A 84 4.865 0.378 -2.655 1.00 0.00 C ATOM 382 CD2 LEU A 84 4.601 -0.660 -4.910 1.00 0.00 C ATOM 0 H LEU A 84 2.332 2.630 -4.820 1.00 0.00 H new ATOM 0 HA LEU A 84 2.341 -0.101 -5.839 1.00 0.00 H new ATOM 0 HB2 LEU A 84 2.292 1.103 -3.041 1.00 0.00 H new ATOM 0 HB3 LEU A 84 2.379 -0.621 -3.348 1.00 0.00 H new ATOM 0 HG LEU A 84 4.351 1.435 -4.460 1.00 0.00 H new ATOM 0 HD11 LEU A 84 5.939 0.462 -2.821 1.00 0.00 H new ATOM 0 HD12 LEU A 84 4.535 1.185 -2.001 1.00 0.00 H new ATOM 0 HD13 LEU A 84 4.644 -0.581 -2.187 1.00 0.00 H new ATOM 0 HD21 LEU A 84 5.676 -0.576 -5.072 1.00 0.00 H new ATOM 0 HD22 LEU A 84 4.378 -1.620 -4.444 1.00 0.00 H new ATOM 0 HD23 LEU A 84 4.083 -0.593 -5.867 1.00 0.00 H new ATOM 394 N LEU A 85 -0.398 1.150 -4.539 1.00 0.00 N ATOM 395 CA LEU A 85 -1.852 0.862 -4.399 1.00 0.00 C ATOM 396 C LEU A 85 -2.455 0.692 -5.793 1.00 0.00 C ATOM 397 O LEU A 85 -3.284 -0.167 -6.021 1.00 0.00 O ATOM 398 CB LEU A 85 -2.544 2.023 -3.678 1.00 0.00 C ATOM 399 CG LEU A 85 -2.213 1.974 -2.185 1.00 0.00 C ATOM 400 CD1 LEU A 85 -2.557 3.321 -1.544 1.00 0.00 C ATOM 401 CD2 LEU A 85 -3.028 0.868 -1.505 1.00 0.00 C ATOM 0 H LEU A 85 -0.116 2.100 -4.299 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.993 -0.049 -3.818 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -2.218 2.973 -4.102 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -3.623 1.963 -3.823 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.150 1.766 -2.061 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.322 3.288 -0.480 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -1.975 4.110 -2.020 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -3.620 3.525 -1.675 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.787 0.839 -0.442 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -4.092 1.070 -1.630 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -2.786 -0.093 -1.958 1.00 0.00 H new ATOM 413 N ALA A 86 -2.041 1.497 -6.733 1.00 0.00 N ATOM 414 CA ALA A 86 -2.586 1.372 -8.111 1.00 0.00 C ATOM 415 C ALA A 86 -2.199 0.006 -8.679 1.00 0.00 C ATOM 416 O ALA A 86 -2.942 -0.601 -9.424 1.00 0.00 O ATOM 417 CB ALA A 86 -2.006 2.481 -8.993 1.00 0.00 C ATOM 0 H ALA A 86 -1.349 2.235 -6.605 1.00 0.00 H new ATOM 0 HA ALA A 86 -3.672 1.464 -8.088 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -2.406 2.389 -10.003 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -2.279 3.453 -8.582 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -0.920 2.392 -9.023 1.00 0.00 H new ATOM 423 N GLU A 87 -1.047 -0.491 -8.315 1.00 0.00 N ATOM 424 CA GLU A 87 -0.623 -1.830 -8.817 1.00 0.00 C ATOM 425 C GLU A 87 -1.438 -2.909 -8.099 1.00 0.00 C ATOM 426 O GLU A 87 -1.821 -3.908 -8.682 1.00 0.00 O ATOM 427 CB GLU A 87 0.867 -2.035 -8.533 1.00 0.00 C ATOM 428 CG GLU A 87 1.344 -3.327 -9.198 1.00 0.00 C ATOM 429 CD GLU A 87 2.781 -3.621 -8.769 1.00 0.00 C ATOM 430 OE1 GLU A 87 3.109 -3.335 -7.629 1.00 0.00 O ATOM 431 OE2 GLU A 87 3.532 -4.129 -9.587 1.00 0.00 O ATOM 0 H GLU A 87 -0.383 -0.029 -7.694 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.793 -1.894 -9.892 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.439 -1.187 -8.910 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.039 -2.083 -7.458 1.00 0.00 H new ATOM 0 HG2 GLU A 87 0.693 -4.155 -8.917 1.00 0.00 H new ATOM 0 HG3 GLU A 87 1.289 -3.232 -10.282 1.00 0.00 H new ATOM 438 N TRP A 88 -1.729 -2.702 -6.844 1.00 0.00 N ATOM 439 CA TRP A 88 -2.541 -3.700 -6.092 1.00 0.00 C ATOM 440 C TRP A 88 -3.961 -3.708 -6.656 1.00 0.00 C ATOM 441 O TRP A 88 -4.630 -4.720 -6.670 1.00 0.00 O ATOM 442 CB TRP A 88 -2.599 -3.308 -4.613 1.00 0.00 C ATOM 443 CG TRP A 88 -1.220 -3.245 -4.032 1.00 0.00 C ATOM 444 CD1 TRP A 88 -0.081 -3.652 -4.648 1.00 0.00 C ATOM 445 CD2 TRP A 88 -0.819 -2.751 -2.721 1.00 0.00 C ATOM 446 NE1 TRP A 88 0.986 -3.437 -3.794 1.00 0.00 N ATOM 447 CE2 TRP A 88 0.581 -2.884 -2.596 1.00 0.00 C ATOM 448 CE3 TRP A 88 -1.532 -2.206 -1.637 1.00 0.00 C ATOM 449 CZ2 TRP A 88 1.255 -2.491 -1.440 1.00 0.00 C ATOM 450 CZ3 TRP A 88 -0.859 -1.808 -0.469 1.00 0.00 C ATOM 451 CH2 TRP A 88 0.534 -1.950 -0.372 1.00 0.00 C ATOM 0 H TRP A 88 -1.439 -1.885 -6.307 1.00 0.00 H new ATOM 0 HA TRP A 88 -2.088 -4.687 -6.191 1.00 0.00 H new ATOM 0 HB2 TRP A 88 -3.089 -2.340 -4.506 1.00 0.00 H new ATOM 0 HB3 TRP A 88 -3.199 -4.032 -4.062 1.00 0.00 H new ATOM 0 HD1 TRP A 88 -0.018 -4.074 -5.640 1.00 0.00 H new ATOM 0 HE1 TRP A 88 1.955 -3.660 -4.022 1.00 0.00 H new ATOM 0 HE3 TRP A 88 -2.604 -2.093 -1.703 1.00 0.00 H new ATOM 0 HZ2 TRP A 88 2.327 -2.604 -1.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 88 -1.416 -1.391 0.357 1.00 0.00 H new ATOM 0 HH2 TRP A 88 1.048 -1.642 0.527 1.00 0.00 H new ATOM 462 N LYS A 89 -4.427 -2.577 -7.110 1.00 0.00 N ATOM 463 CA LYS A 89 -5.807 -2.505 -7.664 1.00 0.00 C ATOM 464 C LYS A 89 -5.855 -3.182 -9.035 1.00 0.00 C ATOM 465 O LYS A 89 -6.815 -3.848 -9.369 1.00 0.00 O ATOM 466 CB LYS A 89 -6.227 -1.040 -7.806 1.00 0.00 C ATOM 467 CG LYS A 89 -7.741 -0.958 -8.009 1.00 0.00 C ATOM 468 CD LYS A 89 -8.136 0.483 -8.349 1.00 0.00 C ATOM 469 CE LYS A 89 -9.655 0.575 -8.498 1.00 0.00 C ATOM 470 NZ LYS A 89 -10.004 1.789 -9.290 1.00 0.00 N ATOM 0 H LYS A 89 -3.910 -1.698 -7.121 1.00 0.00 H new ATOM 0 HA LYS A 89 -6.490 -3.017 -6.986 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -5.938 -0.480 -6.916 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.711 -0.584 -8.651 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -8.047 -1.629 -8.812 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -8.257 -1.284 -7.106 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -7.795 1.159 -7.565 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -7.650 0.796 -9.273 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -10.037 -0.318 -8.993 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -10.125 0.621 -7.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -11.037 1.852 -9.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -9.652 2.636 -8.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -9.567 1.727 -10.232 1.00 0.00 H new ATOM 484 N ARG A 90 -4.836 -3.024 -9.837 1.00 0.00 N ATOM 485 CA ARG A 90 -4.847 -3.658 -11.173 1.00 0.00 C ATOM 486 C ARG A 90 -4.915 -5.176 -11.015 1.00 0.00 C ATOM 487 O ARG A 90 -5.668 -5.845 -11.695 1.00 0.00 O ATOM 488 CB ARG A 90 -3.574 -3.279 -11.919 1.00 0.00 C ATOM 489 CG ARG A 90 -3.415 -4.211 -13.113 1.00 0.00 C ATOM 490 CD ARG A 90 -2.463 -3.599 -14.146 1.00 0.00 C ATOM 491 NE ARG A 90 -1.053 -3.819 -13.714 1.00 0.00 N ATOM 492 CZ ARG A 90 -0.465 -2.956 -12.933 1.00 0.00 C ATOM 493 NH1 ARG A 90 -1.110 -1.898 -12.521 1.00 0.00 N ATOM 494 NH2 ARG A 90 0.770 -3.149 -12.560 1.00 0.00 N ATOM 0 H ARG A 90 -4.000 -2.482 -9.619 1.00 0.00 H new ATOM 0 HA ARG A 90 -5.715 -3.314 -11.735 1.00 0.00 H new ATOM 0 HB2 ARG A 90 -3.625 -2.242 -12.252 1.00 0.00 H new ATOM 0 HB3 ARG A 90 -2.710 -3.359 -11.259 1.00 0.00 H new ATOM 0 HG2 ARG A 90 -3.030 -5.175 -12.781 1.00 0.00 H new ATOM 0 HG3 ARG A 90 -4.387 -4.396 -13.570 1.00 0.00 H new ATOM 0 HD2 ARG A 90 -2.630 -4.052 -15.123 1.00 0.00 H new ATOM 0 HD3 ARG A 90 -2.660 -2.532 -14.251 1.00 0.00 H new ATOM 0 HE ARG A 90 -0.547 -4.646 -14.030 1.00 0.00 H new ATOM 0 HH11 ARG A 90 -2.076 -1.745 -12.810 1.00 0.00 H new ATOM 0 HH12 ARG A 90 -0.648 -1.225 -11.910 1.00 0.00 H new ATOM 0 HH21 ARG A 90 1.276 -3.975 -12.879 1.00 0.00 H new ATOM 0 HH22 ARG A 90 1.230 -2.474 -11.949 1.00 0.00 H new ATOM 508 N THR A 91 -4.143 -5.727 -10.119 1.00 0.00 N ATOM 509 CA THR A 91 -4.182 -7.204 -9.924 1.00 0.00 C ATOM 510 C THR A 91 -5.143 -7.537 -8.781 1.00 0.00 C ATOM 511 O THR A 91 -5.910 -8.476 -8.856 1.00 0.00 O ATOM 512 CB THR A 91 -2.781 -7.713 -9.580 1.00 0.00 C ATOM 513 OG1 THR A 91 -2.792 -9.132 -9.538 1.00 0.00 O ATOM 514 CG2 THR A 91 -2.355 -7.165 -8.216 1.00 0.00 C ATOM 0 H THR A 91 -3.491 -5.223 -9.518 1.00 0.00 H new ATOM 0 HA THR A 91 -4.524 -7.684 -10.841 1.00 0.00 H new ATOM 0 HB THR A 91 -2.076 -7.376 -10.340 1.00 0.00 H new ATOM 0 HG1 THR A 91 -1.895 -9.460 -9.319 1.00 0.00 H new ATOM 0 HG21 THR A 91 -1.357 -7.529 -7.973 1.00 0.00 H new ATOM 0 HG22 THR A 91 -2.346 -6.076 -8.248 1.00 0.00 H new ATOM 0 HG23 THR A 91 -3.058 -7.500 -7.454 1.00 0.00 H new ATOM 522 N GLY A 92 -5.109 -6.772 -7.726 1.00 0.00 N ATOM 523 CA GLY A 92 -6.022 -7.042 -6.579 1.00 0.00 C ATOM 524 C GLY A 92 -5.264 -7.796 -5.485 1.00 0.00 C ATOM 525 O GLY A 92 -5.782 -8.707 -4.874 1.00 0.00 O ATOM 0 H GLY A 92 -4.489 -5.971 -7.608 1.00 0.00 H new ATOM 0 HA2 GLY A 92 -6.413 -6.104 -6.184 1.00 0.00 H new ATOM 0 HA3 GLY A 92 -6.878 -7.629 -6.913 1.00 0.00 H new TER 529 GLY A 92