USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 216 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 63 THR OG1 : rot 47:sc= 0.531 USER MOD Single : A 66 SER OG : rot 28:sc= 1.02 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 USER MOD Single : A 81 GLN :FLIP amide:sc= 0.285 F(o=-1.8!,f=0.29) 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 ----------------------------------------------------------------- ATOM 42 N THR A 63 -5.856 -4.009 1.186 1.00 0.00 N ATOM 43 CA THR A 63 -5.258 -5.372 1.131 1.00 0.00 C ATOM 44 C THR A 63 -3.759 -5.249 0.855 1.00 0.00 C ATOM 45 O THR A 63 -3.346 -4.766 -0.180 1.00 0.00 O ATOM 46 CB THR A 63 -5.918 -6.176 0.008 1.00 0.00 C ATOM 47 OG1 THR A 63 -5.851 -5.437 -1.204 1.00 0.00 O ATOM 48 CG2 THR A 63 -7.381 -6.448 0.363 1.00 0.00 C ATOM 0 HA THR A 63 -5.418 -5.881 2.081 1.00 0.00 H new ATOM 0 HB THR A 63 -5.395 -7.125 -0.115 1.00 0.00 H new ATOM 0 HG1 THR A 63 -4.943 -5.088 -1.325 1.00 0.00 H new ATOM 0 HG21 THR A 63 -7.849 -7.020 -0.438 1.00 0.00 H new ATOM 0 HG22 THR A 63 -7.430 -7.016 1.292 1.00 0.00 H new ATOM 0 HG23 THR A 63 -7.907 -5.502 0.488 1.00 0.00 H new ATOM 56 N PHE A 64 -2.943 -5.681 1.775 1.00 0.00 N ATOM 57 CA PHE A 64 -1.471 -5.591 1.571 1.00 0.00 C ATOM 58 C PHE A 64 -0.930 -6.962 1.132 1.00 0.00 C ATOM 59 O PHE A 64 -1.272 -7.971 1.716 1.00 0.00 O ATOM 60 CB PHE A 64 -0.803 -5.203 2.893 1.00 0.00 C ATOM 61 CG PHE A 64 -1.314 -3.860 3.355 1.00 0.00 C ATOM 62 CD1 PHE A 64 -0.810 -2.686 2.788 1.00 0.00 C ATOM 63 CD2 PHE A 64 -2.286 -3.790 4.360 1.00 0.00 C ATOM 64 CE1 PHE A 64 -1.277 -1.440 3.222 1.00 0.00 C ATOM 65 CE2 PHE A 64 -2.756 -2.545 4.795 1.00 0.00 C ATOM 66 CZ PHE A 64 -2.250 -1.369 4.227 1.00 0.00 C ATOM 0 H PHE A 64 -3.233 -6.094 2.662 1.00 0.00 H new ATOM 0 HA PHE A 64 -1.256 -4.844 0.807 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -1.009 -5.960 3.650 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.279 -5.166 2.766 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -0.059 -2.740 2.014 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -2.674 -4.697 4.800 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -0.887 -0.534 2.782 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -3.508 -2.491 5.568 1.00 0.00 H new ATOM 0 HZ PHE A 64 -2.610 -0.408 4.564 1.00 0.00 H new ATOM 76 N PRO A 65 -0.075 -7.012 0.134 1.00 0.00 N ATOM 77 CA PRO A 65 0.516 -8.297 -0.335 1.00 0.00 C ATOM 78 C PRO A 65 1.021 -9.167 0.822 1.00 0.00 C ATOM 79 O PRO A 65 1.347 -8.681 1.888 1.00 0.00 O ATOM 80 CB PRO A 65 1.702 -7.856 -1.193 1.00 0.00 C ATOM 81 CG PRO A 65 1.362 -6.492 -1.686 1.00 0.00 C ATOM 82 CD PRO A 65 0.406 -5.869 -0.667 1.00 0.00 C ATOM 0 HA PRO A 65 -0.220 -8.903 -0.863 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.623 -7.843 -0.610 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.861 -8.544 -2.024 1.00 0.00 H new ATOM 0 HG2 PRO A 65 2.261 -5.885 -1.791 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.896 -6.543 -2.670 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.914 -5.133 -0.044 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.419 -5.354 -1.159 1.00 0.00 H new ATOM 90 N SER A 66 1.092 -10.451 0.608 1.00 0.00 N ATOM 91 CA SER A 66 1.579 -11.377 1.672 1.00 0.00 C ATOM 92 C SER A 66 3.038 -11.065 2.017 1.00 0.00 C ATOM 93 O SER A 66 3.621 -11.696 2.876 1.00 0.00 O ATOM 94 CB SER A 66 1.480 -12.816 1.163 1.00 0.00 C ATOM 95 OG SER A 66 2.485 -13.604 1.786 1.00 0.00 O ATOM 0 H SER A 66 0.831 -10.904 -0.268 1.00 0.00 H new ATOM 0 HA SER A 66 0.967 -11.250 2.565 1.00 0.00 H new ATOM 0 HB2 SER A 66 0.493 -13.224 1.382 1.00 0.00 H new ATOM 0 HB3 SER A 66 1.602 -12.840 0.080 1.00 0.00 H new ATOM 0 HG SER A 66 2.696 -13.228 2.666 1.00 0.00 H new ATOM 101 N ASP A 67 3.638 -10.112 1.351 1.00 0.00 N ATOM 102 CA ASP A 67 5.067 -9.785 1.644 1.00 0.00 C ATOM 103 C ASP A 67 5.224 -8.301 1.998 1.00 0.00 C ATOM 104 O ASP A 67 6.326 -7.792 2.052 1.00 0.00 O ATOM 105 CB ASP A 67 5.918 -10.103 0.412 1.00 0.00 C ATOM 106 CG ASP A 67 7.291 -10.611 0.858 1.00 0.00 C ATOM 107 OD1 ASP A 67 7.875 -9.993 1.732 1.00 0.00 O ATOM 108 OD2 ASP A 67 7.734 -11.611 0.316 1.00 0.00 O ATOM 0 H ASP A 67 3.203 -9.548 0.620 1.00 0.00 H new ATOM 0 HA ASP A 67 5.396 -10.383 2.494 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.422 -10.855 -0.202 1.00 0.00 H new ATOM 0 HB3 ASP A 67 6.031 -9.212 -0.205 1.00 0.00 H new ATOM 113 N ILE A 68 4.145 -7.600 2.238 1.00 0.00 N ATOM 114 CA ILE A 68 4.258 -6.149 2.585 1.00 0.00 C ATOM 115 C ILE A 68 3.745 -5.891 4.003 1.00 0.00 C ATOM 116 O ILE A 68 2.659 -6.289 4.373 1.00 0.00 O ATOM 117 CB ILE A 68 3.430 -5.314 1.606 1.00 0.00 C ATOM 118 CG1 ILE A 68 4.121 -5.247 0.231 1.00 0.00 C ATOM 119 CG2 ILE A 68 3.249 -3.901 2.162 1.00 0.00 C ATOM 120 CD1 ILE A 68 5.528 -4.646 0.357 1.00 0.00 C ATOM 0 H ILE A 68 3.194 -7.967 2.209 1.00 0.00 H new ATOM 0 HA ILE A 68 5.309 -5.867 2.524 1.00 0.00 H new ATOM 0 HB ILE A 68 2.455 -5.786 1.482 1.00 0.00 H new ATOM 0 HG12 ILE A 68 4.185 -6.247 -0.198 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.523 -4.644 -0.453 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.659 -3.308 1.463 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.734 -3.951 3.121 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.225 -3.436 2.298 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.997 -4.608 -0.626 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.458 -3.637 0.764 1.00 0.00 H new ATOM 0 HD13 ILE A 68 6.130 -5.265 1.023 1.00 0.00 H new ATOM 132 N ASP A 69 4.531 -5.210 4.788 1.00 0.00 N ATOM 133 CA ASP A 69 4.115 -4.892 6.183 1.00 0.00 C ATOM 134 C ASP A 69 3.379 -3.541 6.185 1.00 0.00 C ATOM 135 O ASP A 69 3.787 -2.618 5.507 1.00 0.00 O ATOM 136 CB ASP A 69 5.360 -4.806 7.069 1.00 0.00 C ATOM 137 CG ASP A 69 4.954 -4.426 8.493 1.00 0.00 C ATOM 138 OD1 ASP A 69 4.686 -3.257 8.719 1.00 0.00 O ATOM 139 OD2 ASP A 69 4.916 -5.309 9.334 1.00 0.00 O ATOM 0 H ASP A 69 5.450 -4.857 4.522 1.00 0.00 H new ATOM 0 HA ASP A 69 3.453 -5.669 6.567 1.00 0.00 H new ATOM 0 HB2 ASP A 69 5.882 -5.763 7.073 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.053 -4.066 6.668 1.00 0.00 H new ATOM 144 N PRO A 70 2.300 -3.416 6.924 1.00 0.00 N ATOM 145 CA PRO A 70 1.513 -2.145 6.979 1.00 0.00 C ATOM 146 C PRO A 70 2.285 -0.997 7.639 1.00 0.00 C ATOM 147 O PRO A 70 2.173 0.146 7.240 1.00 0.00 O ATOM 148 CB PRO A 70 0.279 -2.501 7.811 1.00 0.00 C ATOM 149 CG PRO A 70 0.663 -3.702 8.606 1.00 0.00 C ATOM 150 CD PRO A 70 1.710 -4.455 7.787 1.00 0.00 C ATOM 0 HA PRO A 70 1.274 -1.789 5.977 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -0.006 -1.675 8.462 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -0.578 -2.712 7.171 1.00 0.00 H new ATOM 0 HG2 PRO A 70 1.066 -3.411 9.576 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -0.205 -4.333 8.798 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.462 -4.917 8.427 1.00 0.00 H new ATOM 0 HD3 PRO A 70 1.258 -5.254 7.199 1.00 0.00 H new ATOM 158 N GLN A 71 3.070 -1.289 8.639 1.00 0.00 N ATOM 159 CA GLN A 71 3.850 -0.212 9.315 1.00 0.00 C ATOM 160 C GLN A 71 5.036 0.189 8.437 1.00 0.00 C ATOM 161 O GLN A 71 5.455 1.331 8.435 1.00 0.00 O ATOM 162 CB GLN A 71 4.351 -0.708 10.674 1.00 0.00 C ATOM 163 CG GLN A 71 4.513 0.478 11.626 1.00 0.00 C ATOM 164 CD GLN A 71 5.665 0.202 12.593 1.00 0.00 C ATOM 165 OE1 GLN A 71 6.780 0.630 12.367 1.00 0.00 O ATOM 166 NE2 GLN A 71 5.442 -0.500 13.671 1.00 0.00 N ATOM 0 H GLN A 71 3.206 -2.226 9.018 1.00 0.00 H new ATOM 0 HA GLN A 71 3.208 0.655 9.470 1.00 0.00 H new ATOM 0 HB2 GLN A 71 3.648 -1.429 11.091 1.00 0.00 H new ATOM 0 HB3 GLN A 71 5.303 -1.225 10.555 1.00 0.00 H new ATOM 0 HG2 GLN A 71 4.710 1.388 11.060 1.00 0.00 H new ATOM 0 HG3 GLN A 71 3.589 0.641 12.181 1.00 0.00 H new ATOM 0 HE21 GLN A 71 4.507 -0.859 13.861 1.00 0.00 H new ATOM 0 HE22 GLN A 71 6.203 -0.689 14.323 1.00 0.00 H new ATOM 175 N VAL A 72 5.574 -0.723 7.679 1.00 0.00 N ATOM 176 CA VAL A 72 6.718 -0.364 6.795 1.00 0.00 C ATOM 177 C VAL A 72 6.169 0.259 5.512 1.00 0.00 C ATOM 178 O VAL A 72 6.847 0.996 4.825 1.00 0.00 O ATOM 179 CB VAL A 72 7.520 -1.618 6.448 1.00 0.00 C ATOM 180 CG1 VAL A 72 8.846 -1.212 5.803 1.00 0.00 C ATOM 181 CG2 VAL A 72 7.797 -2.416 7.725 1.00 0.00 C ATOM 0 H VAL A 72 5.274 -1.697 7.632 1.00 0.00 H new ATOM 0 HA VAL A 72 7.370 0.344 7.307 1.00 0.00 H new ATOM 0 HB VAL A 72 6.950 -2.233 5.752 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.419 -2.106 5.555 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.649 -0.643 4.894 1.00 0.00 H new ATOM 0 HG13 VAL A 72 9.416 -0.597 6.499 1.00 0.00 H new ATOM 0 HG21 VAL A 72 8.369 -3.310 7.478 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.367 -1.801 8.422 1.00 0.00 H new ATOM 0 HG23 VAL A 72 6.852 -2.705 8.186 1.00 0.00 H new ATOM 191 N PHE A 73 4.938 -0.033 5.190 1.00 0.00 N ATOM 192 CA PHE A 73 4.320 0.533 3.960 1.00 0.00 C ATOM 193 C PHE A 73 3.934 1.995 4.197 1.00 0.00 C ATOM 194 O PHE A 73 4.352 2.881 3.478 1.00 0.00 O ATOM 195 CB PHE A 73 3.063 -0.271 3.627 1.00 0.00 C ATOM 196 CG PHE A 73 2.504 0.190 2.305 1.00 0.00 C ATOM 197 CD1 PHE A 73 3.169 -0.127 1.115 1.00 0.00 C ATOM 198 CD2 PHE A 73 1.319 0.933 2.268 1.00 0.00 C ATOM 199 CE1 PHE A 73 2.650 0.299 -0.112 1.00 0.00 C ATOM 200 CE2 PHE A 73 0.798 1.359 1.041 1.00 0.00 C ATOM 201 CZ PHE A 73 1.464 1.042 -0.150 1.00 0.00 C ATOM 0 H PHE A 73 4.329 -0.646 5.733 1.00 0.00 H new ATOM 0 HA PHE A 73 5.031 0.480 3.136 1.00 0.00 H new ATOM 0 HB2 PHE A 73 3.300 -1.334 3.582 1.00 0.00 H new ATOM 0 HB3 PHE A 73 2.318 -0.143 4.413 1.00 0.00 H new ATOM 0 HD1 PHE A 73 4.083 -0.701 1.144 1.00 0.00 H new ATOM 0 HD2 PHE A 73 0.806 1.178 3.186 1.00 0.00 H new ATOM 0 HE1 PHE A 73 3.164 0.055 -1.030 1.00 0.00 H new ATOM 0 HE2 PHE A 73 -0.117 1.932 1.012 1.00 0.00 H new ATOM 0 HZ PHE A 73 1.063 1.371 -1.097 1.00 0.00 H new ATOM 211 N TYR A 74 3.136 2.256 5.194 1.00 0.00 N ATOM 212 CA TYR A 74 2.731 3.665 5.459 1.00 0.00 C ATOM 213 C TYR A 74 3.983 4.502 5.717 1.00 0.00 C ATOM 214 O TYR A 74 3.951 5.717 5.673 1.00 0.00 O ATOM 215 CB TYR A 74 1.803 3.732 6.675 1.00 0.00 C ATOM 216 CG TYR A 74 0.421 3.264 6.287 1.00 0.00 C ATOM 217 CD1 TYR A 74 -0.310 3.960 5.312 1.00 0.00 C ATOM 218 CD2 TYR A 74 -0.134 2.138 6.905 1.00 0.00 C ATOM 219 CE1 TYR A 74 -1.593 3.525 4.959 1.00 0.00 C ATOM 220 CE2 TYR A 74 -1.417 1.707 6.552 1.00 0.00 C ATOM 221 CZ TYR A 74 -2.147 2.399 5.579 1.00 0.00 C ATOM 222 OH TYR A 74 -3.412 1.974 5.232 1.00 0.00 O ATOM 0 H TYR A 74 2.749 1.561 5.833 1.00 0.00 H new ATOM 0 HA TYR A 74 2.196 4.056 4.593 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.196 3.110 7.479 1.00 0.00 H new ATOM 0 HB3 TYR A 74 1.758 4.753 7.055 1.00 0.00 H new ATOM 0 HD1 TYR A 74 0.117 4.830 4.835 1.00 0.00 H new ATOM 0 HD2 TYR A 74 0.428 1.601 7.655 1.00 0.00 H new ATOM 0 HE1 TYR A 74 -2.156 4.059 4.208 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -1.845 0.839 7.031 1.00 0.00 H new ATOM 0 HH TYR A 74 -3.645 1.179 5.755 1.00 0.00 H new ATOM 232 N GLU A 75 5.092 3.864 5.971 1.00 0.00 N ATOM 233 CA GLU A 75 6.352 4.619 6.214 1.00 0.00 C ATOM 234 C GLU A 75 6.916 5.086 4.873 1.00 0.00 C ATOM 235 O GLU A 75 7.907 5.788 4.813 1.00 0.00 O ATOM 236 CB GLU A 75 7.366 3.700 6.898 1.00 0.00 C ATOM 237 CG GLU A 75 8.244 4.518 7.847 1.00 0.00 C ATOM 238 CD GLU A 75 9.515 3.732 8.172 1.00 0.00 C ATOM 239 OE1 GLU A 75 10.155 3.267 7.243 1.00 0.00 O ATOM 240 OE2 GLU A 75 9.828 3.607 9.344 1.00 0.00 O ATOM 0 H GLU A 75 5.179 2.849 6.021 1.00 0.00 H new ATOM 0 HA GLU A 75 6.153 5.480 6.852 1.00 0.00 H new ATOM 0 HB2 GLU A 75 6.847 2.917 7.451 1.00 0.00 H new ATOM 0 HB3 GLU A 75 7.985 3.205 6.150 1.00 0.00 H new ATOM 0 HG2 GLU A 75 8.502 5.473 7.389 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.698 4.741 8.763 1.00 0.00 H new ATOM 247 N LEU A 76 6.295 4.694 3.794 1.00 0.00 N ATOM 248 CA LEU A 76 6.795 5.104 2.452 1.00 0.00 C ATOM 249 C LEU A 76 6.104 6.405 2.017 1.00 0.00 C ATOM 250 O LEU A 76 4.981 6.666 2.402 1.00 0.00 O ATOM 251 CB LEU A 76 6.470 4.005 1.438 1.00 0.00 C ATOM 252 CG LEU A 76 7.108 2.688 1.885 1.00 0.00 C ATOM 253 CD1 LEU A 76 6.680 1.568 0.936 1.00 0.00 C ATOM 254 CD2 LEU A 76 8.634 2.822 1.860 1.00 0.00 C ATOM 0 H LEU A 76 5.461 4.106 3.785 1.00 0.00 H new ATOM 0 HA LEU A 76 7.872 5.262 2.501 1.00 0.00 H new ATOM 0 HB2 LEU A 76 5.390 3.886 1.350 1.00 0.00 H new ATOM 0 HB3 LEU A 76 6.842 4.284 0.452 1.00 0.00 H new ATOM 0 HG LEU A 76 6.782 2.453 2.898 1.00 0.00 H new ATOM 0 HD11 LEU A 76 7.134 0.629 1.253 1.00 0.00 H new ATOM 0 HD12 LEU A 76 5.594 1.471 0.954 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.006 1.805 -0.077 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.087 1.883 2.179 1.00 0.00 H new ATOM 0 HD22 LEU A 76 8.962 3.058 0.848 1.00 0.00 H new ATOM 0 HD23 LEU A 76 8.940 3.620 2.536 1.00 0.00 H new ATOM 266 N PRO A 77 6.753 7.212 1.206 1.00 0.00 N ATOM 267 CA PRO A 77 6.155 8.484 0.715 1.00 0.00 C ATOM 268 C PRO A 77 4.785 8.257 0.069 1.00 0.00 C ATOM 269 O PRO A 77 4.461 7.168 -0.362 1.00 0.00 O ATOM 270 CB PRO A 77 7.139 9.003 -0.337 1.00 0.00 C ATOM 271 CG PRO A 77 8.416 8.252 -0.145 1.00 0.00 C ATOM 272 CD PRO A 77 8.116 7.003 0.686 1.00 0.00 C ATOM 0 HA PRO A 77 5.997 9.183 1.536 1.00 0.00 H new ATOM 0 HB2 PRO A 77 6.747 8.848 -1.342 1.00 0.00 H new ATOM 0 HB3 PRO A 77 7.300 10.075 -0.220 1.00 0.00 H new ATOM 0 HG2 PRO A 77 8.842 7.974 -1.109 1.00 0.00 H new ATOM 0 HG3 PRO A 77 9.152 8.877 0.360 1.00 0.00 H new ATOM 0 HD2 PRO A 77 8.173 6.101 0.077 1.00 0.00 H new ATOM 0 HD3 PRO A 77 8.835 6.886 1.497 1.00 0.00 H new ATOM 280 N GLU A 78 3.978 9.280 -0.004 1.00 0.00 N ATOM 281 CA GLU A 78 2.629 9.135 -0.623 1.00 0.00 C ATOM 282 C GLU A 78 2.763 8.773 -2.106 1.00 0.00 C ATOM 283 O GLU A 78 2.120 7.861 -2.587 1.00 0.00 O ATOM 284 CB GLU A 78 1.868 10.455 -0.489 1.00 0.00 C ATOM 285 CG GLU A 78 2.076 11.022 0.917 1.00 0.00 C ATOM 286 CD GLU A 78 2.229 9.874 1.917 1.00 0.00 C ATOM 287 OE1 GLU A 78 1.293 9.103 2.051 1.00 0.00 O ATOM 288 OE2 GLU A 78 3.279 9.785 2.530 1.00 0.00 O ATOM 0 H GLU A 78 4.196 10.215 0.340 1.00 0.00 H new ATOM 0 HA GLU A 78 2.086 8.340 -0.112 1.00 0.00 H new ATOM 0 HB2 GLU A 78 2.219 11.167 -1.236 1.00 0.00 H new ATOM 0 HB3 GLU A 78 0.806 10.296 -0.675 1.00 0.00 H new ATOM 0 HG2 GLU A 78 2.963 11.655 0.937 1.00 0.00 H new ATOM 0 HG3 GLU A 78 1.230 11.650 1.196 1.00 0.00 H new ATOM 295 N ALA A 79 3.583 9.478 -2.841 1.00 0.00 N ATOM 296 CA ALA A 79 3.733 9.161 -4.293 1.00 0.00 C ATOM 297 C ALA A 79 4.049 7.674 -4.461 1.00 0.00 C ATOM 298 O ALA A 79 3.596 7.033 -5.390 1.00 0.00 O ATOM 299 CB ALA A 79 4.865 9.998 -4.890 1.00 0.00 C ATOM 0 H ALA A 79 4.152 10.254 -2.502 1.00 0.00 H new ATOM 0 HA ALA A 79 2.803 9.395 -4.811 1.00 0.00 H new ATOM 0 HB1 ALA A 79 4.971 9.764 -5.949 1.00 0.00 H new ATOM 0 HB2 ALA A 79 4.635 11.057 -4.774 1.00 0.00 H new ATOM 0 HB3 ALA A 79 5.797 9.771 -4.373 1.00 0.00 H new ATOM 305 N VAL A 80 4.804 7.115 -3.558 1.00 0.00 N ATOM 306 CA VAL A 80 5.132 5.666 -3.648 1.00 0.00 C ATOM 307 C VAL A 80 3.909 4.867 -3.203 1.00 0.00 C ATOM 308 O VAL A 80 3.610 3.812 -3.727 1.00 0.00 O ATOM 309 CB VAL A 80 6.312 5.353 -2.727 1.00 0.00 C ATOM 310 CG1 VAL A 80 6.614 3.854 -2.772 1.00 0.00 C ATOM 311 CG2 VAL A 80 7.541 6.134 -3.194 1.00 0.00 C ATOM 0 H VAL A 80 5.210 7.601 -2.758 1.00 0.00 H new ATOM 0 HA VAL A 80 5.400 5.403 -4.671 1.00 0.00 H new ATOM 0 HB VAL A 80 6.062 5.641 -1.706 1.00 0.00 H new ATOM 0 HG11 VAL A 80 7.455 3.632 -2.115 1.00 0.00 H new ATOM 0 HG12 VAL A 80 5.738 3.296 -2.441 1.00 0.00 H new ATOM 0 HG13 VAL A 80 6.864 3.564 -3.792 1.00 0.00 H new ATOM 0 HG21 VAL A 80 8.383 5.912 -2.539 1.00 0.00 H new ATOM 0 HG22 VAL A 80 7.790 5.845 -4.215 1.00 0.00 H new ATOM 0 HG23 VAL A 80 7.327 7.202 -3.161 1.00 0.00 H new ATOM 321 N GLN A 81 3.195 5.380 -2.242 1.00 0.00 N ATOM 322 CA GLN A 81 1.975 4.684 -1.750 1.00 0.00 C ATOM 323 C GLN A 81 0.957 4.575 -2.888 1.00 0.00 C ATOM 324 O GLN A 81 0.374 3.536 -3.119 1.00 0.00 O ATOM 325 CB GLN A 81 1.369 5.498 -0.603 1.00 0.00 C ATOM 326 CG GLN A 81 0.169 4.749 -0.020 1.00 0.00 C ATOM 327 CD GLN A 81 0.227 4.800 1.509 1.00 0.00 C ATOM 328 OE1 GLN A 81 1.367 4.608 2.114 1.00 0.00 O flip ATOM 329 NE2 GLN A 81 -0.777 5.015 2.159 1.00 0.00 N flip ATOM 0 H GLN A 81 3.407 6.260 -1.772 1.00 0.00 H new ATOM 0 HA GLN A 81 2.234 3.685 -1.400 1.00 0.00 H new ATOM 0 HB2 GLN A 81 2.117 5.666 0.172 1.00 0.00 H new ATOM 0 HB3 GLN A 81 1.058 6.478 -0.964 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -0.759 5.197 -0.374 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.173 3.713 -0.360 1.00 0.00 H new ATOM 0 HE21 GLN A 81 -1.668 5.165 1.686 1.00 0.00 H new ATOM 0 HE22 GLN A 81 -0.728 5.045 3.177 1.00 0.00 H new ATOM 338 N LYS A 82 0.731 5.653 -3.590 1.00 0.00 N ATOM 339 CA LYS A 82 -0.258 5.637 -4.706 1.00 0.00 C ATOM 340 C LYS A 82 0.194 4.683 -5.813 1.00 0.00 C ATOM 341 O LYS A 82 -0.565 3.856 -6.275 1.00 0.00 O ATOM 342 CB LYS A 82 -0.389 7.047 -5.283 1.00 0.00 C ATOM 343 CG LYS A 82 -1.527 7.787 -4.576 1.00 0.00 C ATOM 344 CD LYS A 82 -1.180 7.959 -3.096 1.00 0.00 C ATOM 345 CE LYS A 82 -2.006 9.103 -2.503 1.00 0.00 C ATOM 346 NZ LYS A 82 -2.021 8.988 -1.017 1.00 0.00 N ATOM 0 H LYS A 82 1.192 6.550 -3.437 1.00 0.00 H new ATOM 0 HA LYS A 82 -1.218 5.297 -4.318 1.00 0.00 H new ATOM 0 HB2 LYS A 82 0.547 7.591 -5.156 1.00 0.00 H new ATOM 0 HB3 LYS A 82 -0.585 6.996 -6.354 1.00 0.00 H new ATOM 0 HG2 LYS A 82 -1.685 8.761 -5.039 1.00 0.00 H new ATOM 0 HG3 LYS A 82 -2.458 7.230 -4.680 1.00 0.00 H new ATOM 0 HD2 LYS A 82 -1.381 7.034 -2.555 1.00 0.00 H new ATOM 0 HD3 LYS A 82 -0.116 8.169 -2.984 1.00 0.00 H new ATOM 0 HE2 LYS A 82 -1.583 10.063 -2.800 1.00 0.00 H new ATOM 0 HE3 LYS A 82 -3.024 9.070 -2.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 -2.582 9.765 -0.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 -2.444 8.078 -0.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 -1.047 9.040 -0.655 1.00 0.00 H new ATOM 360 N GLU A 83 1.417 4.794 -6.256 1.00 0.00 N ATOM 361 CA GLU A 83 1.888 3.892 -7.346 1.00 0.00 C ATOM 362 C GLU A 83 1.794 2.433 -6.892 1.00 0.00 C ATOM 363 O GLU A 83 1.396 1.562 -7.644 1.00 0.00 O ATOM 364 CB GLU A 83 3.339 4.226 -7.703 1.00 0.00 C ATOM 365 CG GLU A 83 3.379 5.515 -8.525 1.00 0.00 C ATOM 366 CD GLU A 83 3.248 5.177 -10.012 1.00 0.00 C ATOM 367 OE1 GLU A 83 4.101 4.461 -10.512 1.00 0.00 O ATOM 368 OE2 GLU A 83 2.301 5.641 -10.623 1.00 0.00 O ATOM 0 H GLU A 83 2.106 5.464 -5.914 1.00 0.00 H new ATOM 0 HA GLU A 83 1.258 4.036 -8.224 1.00 0.00 H new ATOM 0 HB2 GLU A 83 3.930 4.343 -6.795 1.00 0.00 H new ATOM 0 HB3 GLU A 83 3.783 3.407 -8.269 1.00 0.00 H new ATOM 0 HG2 GLU A 83 2.570 6.179 -8.220 1.00 0.00 H new ATOM 0 HG3 GLU A 83 4.313 6.046 -8.343 1.00 0.00 H new ATOM 375 N LEU A 84 2.147 2.153 -5.669 1.00 0.00 N ATOM 376 CA LEU A 84 2.070 0.746 -5.190 1.00 0.00 C ATOM 377 C LEU A 84 0.603 0.346 -5.023 1.00 0.00 C ATOM 378 O LEU A 84 0.219 -0.766 -5.321 1.00 0.00 O ATOM 379 CB LEU A 84 2.811 0.611 -3.856 1.00 0.00 C ATOM 380 CG LEU A 84 4.312 0.807 -4.092 1.00 0.00 C ATOM 381 CD1 LEU A 84 5.055 0.793 -2.753 1.00 0.00 C ATOM 382 CD2 LEU A 84 4.841 -0.322 -4.979 1.00 0.00 C ATOM 0 H LEU A 84 2.483 2.831 -4.985 1.00 0.00 H new ATOM 0 HA LEU A 84 2.539 0.086 -5.919 1.00 0.00 H new ATOM 0 HB2 LEU A 84 2.443 1.351 -3.145 1.00 0.00 H new ATOM 0 HB3 LEU A 84 2.624 -0.370 -3.420 1.00 0.00 H new ATOM 0 HG LEU A 84 4.475 1.766 -4.584 1.00 0.00 H new ATOM 0 HD11 LEU A 84 6.122 0.933 -2.927 1.00 0.00 H new ATOM 0 HD12 LEU A 84 4.682 1.599 -2.121 1.00 0.00 H new ATOM 0 HD13 LEU A 84 4.891 -0.163 -2.256 1.00 0.00 H new ATOM 0 HD21 LEU A 84 5.909 -0.183 -5.147 1.00 0.00 H new ATOM 0 HD22 LEU A 84 4.673 -1.280 -4.487 1.00 0.00 H new ATOM 0 HD23 LEU A 84 4.318 -0.309 -5.935 1.00 0.00 H new ATOM 394 N LEU A 85 -0.227 1.244 -4.563 1.00 0.00 N ATOM 395 CA LEU A 85 -1.666 0.897 -4.402 1.00 0.00 C ATOM 396 C LEU A 85 -2.298 0.757 -5.787 1.00 0.00 C ATOM 397 O LEU A 85 -3.144 -0.085 -6.013 1.00 0.00 O ATOM 398 CB LEU A 85 -2.384 1.999 -3.615 1.00 0.00 C ATOM 399 CG LEU A 85 -2.041 1.886 -2.127 1.00 0.00 C ATOM 400 CD1 LEU A 85 -2.404 3.195 -1.423 1.00 0.00 C ATOM 401 CD2 LEU A 85 -2.841 0.742 -1.495 1.00 0.00 C ATOM 0 H LEU A 85 0.028 2.194 -4.294 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.758 -0.042 -3.856 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -2.088 2.978 -3.992 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -3.462 1.915 -3.756 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.975 1.688 -2.019 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.161 3.118 -0.363 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -1.839 4.015 -1.866 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -3.471 3.386 -1.538 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.593 0.666 -0.436 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -3.907 0.940 -1.605 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -2.593 -0.195 -1.994 1.00 0.00 H new ATOM 413 N ALA A 86 -1.888 1.571 -6.724 1.00 0.00 N ATOM 414 CA ALA A 86 -2.460 1.472 -8.095 1.00 0.00 C ATOM 415 C ALA A 86 -2.126 0.094 -8.669 1.00 0.00 C ATOM 416 O ALA A 86 -2.891 -0.482 -9.415 1.00 0.00 O ATOM 417 CB ALA A 86 -1.854 2.561 -8.983 1.00 0.00 C ATOM 0 H ALA A 86 -1.183 2.298 -6.598 1.00 0.00 H new ATOM 0 HA ALA A 86 -3.541 1.605 -8.057 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -2.273 2.488 -9.986 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -2.083 3.541 -8.565 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -0.773 2.431 -9.031 1.00 0.00 H new ATOM 423 N GLU A 87 -0.994 -0.444 -8.305 1.00 0.00 N ATOM 424 CA GLU A 87 -0.614 -1.794 -8.809 1.00 0.00 C ATOM 425 C GLU A 87 -1.434 -2.854 -8.068 1.00 0.00 C ATOM 426 O GLU A 87 -1.862 -3.838 -8.642 1.00 0.00 O ATOM 427 CB GLU A 87 0.878 -2.030 -8.562 1.00 0.00 C ATOM 428 CG GLU A 87 1.275 -3.399 -9.112 1.00 0.00 C ATOM 429 CD GLU A 87 1.617 -4.336 -7.953 1.00 0.00 C ATOM 430 OE1 GLU A 87 2.458 -3.968 -7.148 1.00 0.00 O ATOM 431 OE2 GLU A 87 1.035 -5.406 -7.889 1.00 0.00 O ATOM 0 H GLU A 87 -0.316 -0.007 -7.681 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.814 -1.859 -9.878 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.465 -1.248 -9.044 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.093 -1.979 -7.495 1.00 0.00 H new ATOM 0 HG2 GLU A 87 0.459 -3.816 -9.702 1.00 0.00 H new ATOM 0 HG3 GLU A 87 2.132 -3.300 -9.778 1.00 0.00 H new ATOM 438 N TRP A 88 -1.676 -2.653 -6.801 1.00 0.00 N ATOM 439 CA TRP A 88 -2.485 -3.639 -6.030 1.00 0.00 C ATOM 440 C TRP A 88 -3.922 -3.619 -6.551 1.00 0.00 C ATOM 441 O TRP A 88 -4.549 -4.645 -6.715 1.00 0.00 O ATOM 442 CB TRP A 88 -2.487 -3.253 -4.548 1.00 0.00 C ATOM 443 CG TRP A 88 -1.091 -3.260 -3.998 1.00 0.00 C ATOM 444 CD1 TRP A 88 0.014 -3.718 -4.639 1.00 0.00 C ATOM 445 CD2 TRP A 88 -0.639 -2.789 -2.696 1.00 0.00 C ATOM 446 NE1 TRP A 88 1.107 -3.560 -3.805 1.00 0.00 N ATOM 447 CE2 TRP A 88 0.757 -2.992 -2.601 1.00 0.00 C ATOM 448 CE3 TRP A 88 -1.299 -2.214 -1.596 1.00 0.00 C ATOM 449 CZ2 TRP A 88 1.473 -2.637 -1.458 1.00 0.00 C ATOM 450 CZ3 TRP A 88 -0.582 -1.855 -0.443 1.00 0.00 C ATOM 451 CH2 TRP A 88 0.802 -2.065 -0.376 1.00 0.00 C ATOM 0 H TRP A 88 -1.348 -1.848 -6.267 1.00 0.00 H new ATOM 0 HA TRP A 88 -2.057 -4.634 -6.148 1.00 0.00 H new ATOM 0 HB2 TRP A 88 -2.927 -2.263 -4.425 1.00 0.00 H new ATOM 0 HB3 TRP A 88 -3.108 -3.950 -3.986 1.00 0.00 H new ATOM 0 HD1 TRP A 88 0.037 -4.136 -5.634 1.00 0.00 H new ATOM 0 HE1 TRP A 88 2.058 -3.832 -4.053 1.00 0.00 H new ATOM 0 HE3 TRP A 88 -2.365 -2.047 -1.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 88 2.539 -2.804 -1.410 1.00 0.00 H new ATOM 0 HZ3 TRP A 88 -1.100 -1.415 0.396 1.00 0.00 H new ATOM 0 HH2 TRP A 88 1.349 -1.784 0.512 1.00 0.00 H new ATOM 462 N LYS A 89 -4.442 -2.455 -6.815 1.00 0.00 N ATOM 463 CA LYS A 89 -5.837 -2.344 -7.328 1.00 0.00 C ATOM 464 C LYS A 89 -5.916 -2.886 -8.757 1.00 0.00 C ATOM 465 O LYS A 89 -6.911 -3.459 -9.154 1.00 0.00 O ATOM 466 CB LYS A 89 -6.253 -0.870 -7.316 1.00 0.00 C ATOM 467 CG LYS A 89 -7.300 -0.613 -8.404 1.00 0.00 C ATOM 468 CD LYS A 89 -7.974 0.736 -8.153 1.00 0.00 C ATOM 469 CE LYS A 89 -9.234 0.530 -7.312 1.00 0.00 C ATOM 470 NZ LYS A 89 -10.357 0.110 -8.197 1.00 0.00 N ATOM 0 H LYS A 89 -3.956 -1.566 -6.697 1.00 0.00 H new ATOM 0 HA LYS A 89 -6.505 -2.926 -6.693 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -6.659 -0.606 -6.339 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.382 -0.236 -7.481 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -6.828 -0.619 -9.387 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -8.044 -1.409 -8.403 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -7.287 1.407 -7.638 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -8.231 1.208 -9.101 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -9.055 -0.227 -6.549 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -9.492 1.452 -6.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -11.215 -0.031 -7.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -10.532 0.847 -8.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -10.109 -0.780 -8.674 1.00 0.00 H new