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 -10:sc= 0.806 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= -0.0967 USER MOD Single : A 81 GLN : amide:sc= -8.19! C(o=-8.2!,f=-6.3!) USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 LYS NZ :NH3+ -166:sc= -0.0255 (180deg=-0.393) USER MOD ----------------------------------------------------------------- ATOM 42 N THR A 63 -5.858 -3.817 1.388 1.00 0.00 N ATOM 43 CA THR A 63 -5.283 -5.189 1.259 1.00 0.00 C ATOM 44 C THR A 63 -3.788 -5.088 0.958 1.00 0.00 C ATOM 45 O THR A 63 -3.383 -4.605 -0.081 1.00 0.00 O ATOM 46 CB THR A 63 -5.981 -5.937 0.123 1.00 0.00 C ATOM 47 OG1 THR A 63 -6.667 -5.008 -0.705 1.00 0.00 O ATOM 48 CG2 THR A 63 -6.978 -6.940 0.704 1.00 0.00 C ATOM 0 HA THR A 63 -5.432 -5.731 2.193 1.00 0.00 H new ATOM 0 HB THR A 63 -5.238 -6.471 -0.469 1.00 0.00 H new ATOM 0 HG1 THR A 63 -6.669 -4.127 -0.276 1.00 0.00 H new ATOM 0 HG21 THR A 63 -7.474 -7.472 -0.108 1.00 0.00 H new ATOM 0 HG22 THR A 63 -6.450 -7.654 1.336 1.00 0.00 H new ATOM 0 HG23 THR A 63 -7.722 -6.410 1.299 1.00 0.00 H new ATOM 56 N PHE A 64 -2.963 -5.549 1.860 1.00 0.00 N ATOM 57 CA PHE A 64 -1.493 -5.492 1.637 1.00 0.00 C ATOM 58 C PHE A 64 -0.991 -6.875 1.188 1.00 0.00 C ATOM 59 O PHE A 64 -1.375 -7.879 1.755 1.00 0.00 O ATOM 60 CB PHE A 64 -0.797 -5.124 2.953 1.00 0.00 C ATOM 61 CG PHE A 64 -1.338 -3.812 3.468 1.00 0.00 C ATOM 62 CD1 PHE A 64 -1.010 -2.623 2.814 1.00 0.00 C ATOM 63 CD2 PHE A 64 -2.165 -3.788 4.597 1.00 0.00 C ATOM 64 CE1 PHE A 64 -1.508 -1.404 3.286 1.00 0.00 C ATOM 65 CE2 PHE A 64 -2.662 -2.567 5.071 1.00 0.00 C ATOM 66 CZ PHE A 64 -2.333 -1.376 4.415 1.00 0.00 C ATOM 0 H PHE A 64 -3.248 -5.965 2.747 1.00 0.00 H new ATOM 0 HA PHE A 64 -1.271 -4.747 0.872 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.957 -5.909 3.692 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.279 -5.048 2.797 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -0.371 -2.644 1.943 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -2.419 -4.708 5.101 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -1.255 -0.485 2.779 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -3.299 -2.545 5.943 1.00 0.00 H new ATOM 0 HZ PHE A 64 -2.716 -0.435 4.780 1.00 0.00 H new ATOM 76 N PRO A 65 -0.126 -6.943 0.200 1.00 0.00 N ATOM 77 CA PRO A 65 0.429 -8.244 -0.275 1.00 0.00 C ATOM 78 C PRO A 65 0.914 -9.126 0.880 1.00 0.00 C ATOM 79 O PRO A 65 1.224 -8.650 1.954 1.00 0.00 O ATOM 80 CB PRO A 65 1.623 -7.840 -1.140 1.00 0.00 C ATOM 81 CG PRO A 65 1.338 -6.455 -1.610 1.00 0.00 C ATOM 82 CD PRO A 65 0.410 -5.808 -0.577 1.00 0.00 C ATOM 0 HA PRO A 65 -0.326 -8.827 -0.802 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.550 -7.875 -0.567 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.743 -8.521 -1.982 1.00 0.00 H new ATOM 0 HG2 PRO A 65 2.262 -5.884 -1.708 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.867 -6.472 -2.593 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.952 -5.110 0.062 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.389 -5.244 -1.059 1.00 0.00 H new ATOM 90 N SER A 66 0.995 -10.407 0.656 1.00 0.00 N ATOM 91 CA SER A 66 1.475 -11.337 1.719 1.00 0.00 C ATOM 92 C SER A 66 2.934 -11.027 2.066 1.00 0.00 C ATOM 93 O SER A 66 3.520 -11.666 2.916 1.00 0.00 O ATOM 94 CB SER A 66 1.376 -12.777 1.212 1.00 0.00 C ATOM 95 OG SER A 66 0.752 -13.581 2.205 1.00 0.00 O ATOM 0 H SER A 66 0.747 -10.855 -0.226 1.00 0.00 H new ATOM 0 HA SER A 66 0.858 -11.211 2.609 1.00 0.00 H new ATOM 0 HB2 SER A 66 0.802 -12.810 0.286 1.00 0.00 H new ATOM 0 HB3 SER A 66 2.369 -13.164 0.985 1.00 0.00 H new ATOM 0 HG SER A 66 0.685 -14.504 1.884 1.00 0.00 H new ATOM 101 N ASP A 67 3.531 -10.066 1.407 1.00 0.00 N ATOM 102 CA ASP A 67 4.961 -9.739 1.698 1.00 0.00 C ATOM 103 C ASP A 67 5.122 -8.263 2.082 1.00 0.00 C ATOM 104 O ASP A 67 6.221 -7.747 2.099 1.00 0.00 O ATOM 105 CB ASP A 67 5.806 -10.026 0.456 1.00 0.00 C ATOM 106 CG ASP A 67 5.814 -11.530 0.177 1.00 0.00 C ATOM 107 OD1 ASP A 67 5.916 -12.287 1.129 1.00 0.00 O ATOM 108 OD2 ASP A 67 5.720 -11.898 -0.981 1.00 0.00 O ATOM 0 H ASP A 67 3.093 -9.496 0.683 1.00 0.00 H new ATOM 0 HA ASP A 67 5.292 -10.354 2.535 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.403 -9.489 -0.403 1.00 0.00 H new ATOM 0 HB3 ASP A 67 6.825 -9.668 0.606 1.00 0.00 H new ATOM 113 N ILE A 68 4.049 -7.575 2.384 1.00 0.00 N ATOM 114 CA ILE A 68 4.172 -6.130 2.755 1.00 0.00 C ATOM 115 C ILE A 68 3.777 -5.898 4.214 1.00 0.00 C ATOM 116 O ILE A 68 2.711 -6.273 4.658 1.00 0.00 O ATOM 117 CB ILE A 68 3.263 -5.287 1.857 1.00 0.00 C ATOM 118 CG1 ILE A 68 3.861 -5.180 0.444 1.00 0.00 C ATOM 119 CG2 ILE A 68 3.096 -3.890 2.457 1.00 0.00 C ATOM 120 CD1 ILE A 68 5.257 -4.544 0.489 1.00 0.00 C ATOM 0 H ILE A 68 3.099 -7.947 2.390 1.00 0.00 H new ATOM 0 HA ILE A 68 5.213 -5.837 2.622 1.00 0.00 H new ATOM 0 HB ILE A 68 2.288 -5.770 1.790 1.00 0.00 H new ATOM 0 HG12 ILE A 68 3.922 -6.171 -0.006 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.205 -4.583 -0.189 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.448 -3.293 1.815 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.650 -3.971 3.448 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.071 -3.409 2.536 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.660 -4.479 -0.522 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.188 -3.544 0.917 1.00 0.00 H new ATOM 0 HD13 ILE A 68 5.916 -5.157 1.104 1.00 0.00 H new ATOM 132 N ASP A 69 4.644 -5.262 4.950 1.00 0.00 N ATOM 133 CA ASP A 69 4.351 -4.970 6.380 1.00 0.00 C ATOM 134 C ASP A 69 3.642 -3.605 6.476 1.00 0.00 C ATOM 135 O ASP A 69 4.210 -2.593 6.114 1.00 0.00 O ATOM 136 CB ASP A 69 5.665 -4.920 7.158 1.00 0.00 C ATOM 137 CG ASP A 69 5.376 -4.593 8.623 1.00 0.00 C ATOM 138 OD1 ASP A 69 4.812 -3.540 8.875 1.00 0.00 O ATOM 139 OD2 ASP A 69 5.723 -5.400 9.468 1.00 0.00 O ATOM 0 H ASP A 69 5.550 -4.929 4.620 1.00 0.00 H new ATOM 0 HA ASP A 69 3.710 -5.746 6.798 1.00 0.00 H new ATOM 0 HB2 ASP A 69 6.182 -5.877 7.083 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.326 -4.166 6.729 1.00 0.00 H new ATOM 144 N PRO A 70 2.410 -3.563 6.942 1.00 0.00 N ATOM 145 CA PRO A 70 1.645 -2.286 7.054 1.00 0.00 C ATOM 146 C PRO A 70 2.458 -1.152 7.694 1.00 0.00 C ATOM 147 O PRO A 70 2.324 -0.002 7.326 1.00 0.00 O ATOM 148 CB PRO A 70 0.448 -2.640 7.938 1.00 0.00 C ATOM 149 CG PRO A 70 0.269 -4.119 7.822 1.00 0.00 C ATOM 150 CD PRO A 70 1.617 -4.714 7.409 1.00 0.00 C ATOM 0 HA PRO A 70 1.367 -1.913 6.068 1.00 0.00 H new ATOM 0 HB2 PRO A 70 0.629 -2.349 8.973 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -0.448 -2.112 7.610 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -0.062 -4.541 8.771 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -0.497 -4.356 7.084 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.102 -5.214 8.247 1.00 0.00 H new ATOM 0 HD3 PRO A 70 1.496 -5.457 6.621 1.00 0.00 H new ATOM 158 N GLN A 71 3.298 -1.461 8.645 1.00 0.00 N ATOM 159 CA GLN A 71 4.109 -0.389 9.297 1.00 0.00 C ATOM 160 C GLN A 71 5.230 0.055 8.355 1.00 0.00 C ATOM 161 O GLN A 71 5.644 1.197 8.372 1.00 0.00 O ATOM 162 CB GLN A 71 4.712 -0.915 10.601 1.00 0.00 C ATOM 163 CG GLN A 71 3.591 -1.273 11.579 1.00 0.00 C ATOM 164 CD GLN A 71 3.928 -2.588 12.284 1.00 0.00 C ATOM 165 OE1 GLN A 71 3.441 -3.635 11.906 1.00 0.00 O ATOM 166 NE2 GLN A 71 4.745 -2.579 13.302 1.00 0.00 N ATOM 0 H GLN A 71 3.458 -2.404 8.998 1.00 0.00 H new ATOM 0 HA GLN A 71 3.465 0.462 9.517 1.00 0.00 H new ATOM 0 HB2 GLN A 71 5.327 -1.792 10.401 1.00 0.00 H new ATOM 0 HB3 GLN A 71 5.365 -0.161 11.041 1.00 0.00 H new ATOM 0 HG2 GLN A 71 3.466 -0.477 12.313 1.00 0.00 H new ATOM 0 HG3 GLN A 71 2.645 -1.366 11.046 1.00 0.00 H new ATOM 0 HE21 GLN A 71 5.154 -1.700 13.620 1.00 0.00 H new ATOM 0 HE22 GLN A 71 4.974 -3.451 13.780 1.00 0.00 H new ATOM 175 N VAL A 72 5.722 -0.822 7.529 1.00 0.00 N ATOM 176 CA VAL A 72 6.809 -0.421 6.592 1.00 0.00 C ATOM 177 C VAL A 72 6.190 0.222 5.348 1.00 0.00 C ATOM 178 O VAL A 72 6.833 0.973 4.642 1.00 0.00 O ATOM 179 CB VAL A 72 7.623 -1.648 6.184 1.00 0.00 C ATOM 180 CG1 VAL A 72 8.827 -1.205 5.352 1.00 0.00 C ATOM 181 CG2 VAL A 72 8.115 -2.371 7.439 1.00 0.00 C ATOM 0 H VAL A 72 5.422 -1.794 7.460 1.00 0.00 H new ATOM 0 HA VAL A 72 7.468 0.294 7.086 1.00 0.00 H new ATOM 0 HB VAL A 72 6.999 -2.320 5.595 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.409 -2.079 5.060 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.481 -0.685 4.459 1.00 0.00 H new ATOM 0 HG13 VAL A 72 9.451 -0.535 5.943 1.00 0.00 H new ATOM 0 HG21 VAL A 72 8.696 -3.247 7.150 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.741 -1.698 8.025 1.00 0.00 H new ATOM 0 HG23 VAL A 72 7.259 -2.684 8.037 1.00 0.00 H new ATOM 191 N PHE A 73 4.947 -0.070 5.072 1.00 0.00 N ATOM 192 CA PHE A 73 4.278 0.516 3.875 1.00 0.00 C ATOM 193 C PHE A 73 3.859 1.960 4.171 1.00 0.00 C ATOM 194 O PHE A 73 4.243 2.883 3.479 1.00 0.00 O ATOM 195 CB PHE A 73 3.038 -0.323 3.552 1.00 0.00 C ATOM 196 CG PHE A 73 2.486 0.059 2.200 1.00 0.00 C ATOM 197 CD1 PHE A 73 3.244 -0.160 1.045 1.00 0.00 C ATOM 198 CD2 PHE A 73 1.208 0.624 2.104 1.00 0.00 C ATOM 199 CE1 PHE A 73 2.725 0.188 -0.209 1.00 0.00 C ATOM 200 CE2 PHE A 73 0.689 0.972 0.850 1.00 0.00 C ATOM 201 CZ PHE A 73 1.448 0.754 -0.305 1.00 0.00 C ATOM 0 H PHE A 73 4.363 -0.694 5.629 1.00 0.00 H new ATOM 0 HA PHE A 73 4.963 0.514 3.027 1.00 0.00 H new ATOM 0 HB2 PHE A 73 3.294 -1.382 3.562 1.00 0.00 H new ATOM 0 HB3 PHE A 73 2.278 -0.172 4.319 1.00 0.00 H new ATOM 0 HD1 PHE A 73 4.229 -0.597 1.120 1.00 0.00 H new ATOM 0 HD2 PHE A 73 0.623 0.791 2.996 1.00 0.00 H new ATOM 0 HE1 PHE A 73 3.310 0.020 -1.101 1.00 0.00 H new ATOM 0 HE2 PHE A 73 -0.296 1.408 0.775 1.00 0.00 H new ATOM 0 HZ PHE A 73 1.048 1.023 -1.272 1.00 0.00 H new ATOM 211 N TYR A 74 3.068 2.167 5.190 1.00 0.00 N ATOM 212 CA TYR A 74 2.631 3.557 5.512 1.00 0.00 C ATOM 213 C TYR A 74 3.865 4.431 5.744 1.00 0.00 C ATOM 214 O TYR A 74 3.788 5.644 5.725 1.00 0.00 O ATOM 215 CB TYR A 74 1.762 3.563 6.773 1.00 0.00 C ATOM 216 CG TYR A 74 0.382 3.032 6.459 1.00 0.00 C ATOM 217 CD1 TYR A 74 -0.437 3.693 5.534 1.00 0.00 C ATOM 218 CD2 TYR A 74 -0.080 1.878 7.105 1.00 0.00 C ATOM 219 CE1 TYR A 74 -1.718 3.198 5.256 1.00 0.00 C ATOM 220 CE2 TYR A 74 -1.360 1.385 6.828 1.00 0.00 C ATOM 221 CZ TYR A 74 -2.179 2.045 5.904 1.00 0.00 C ATOM 222 OH TYR A 74 -3.444 1.562 5.634 1.00 0.00 O ATOM 0 H TYR A 74 2.708 1.441 5.809 1.00 0.00 H new ATOM 0 HA TYR A 74 2.047 3.948 4.679 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.227 2.952 7.547 1.00 0.00 H new ATOM 0 HB3 TYR A 74 1.688 4.576 7.168 1.00 0.00 H new ATOM 0 HD1 TYR A 74 -0.081 4.583 5.036 1.00 0.00 H new ATOM 0 HD2 TYR A 74 0.552 1.369 7.817 1.00 0.00 H new ATOM 0 HE1 TYR A 74 -2.350 3.705 4.542 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -1.716 0.496 7.327 1.00 0.00 H new ATOM 0 HH TYR A 74 -3.607 0.756 6.166 1.00 0.00 H new ATOM 232 N GLU A 75 5.004 3.833 5.962 1.00 0.00 N ATOM 233 CA GLU A 75 6.237 4.636 6.192 1.00 0.00 C ATOM 234 C GLU A 75 6.817 5.083 4.848 1.00 0.00 C ATOM 235 O GLU A 75 7.797 5.799 4.790 1.00 0.00 O ATOM 236 CB GLU A 75 7.269 3.778 6.926 1.00 0.00 C ATOM 237 CG GLU A 75 7.493 4.336 8.333 1.00 0.00 C ATOM 238 CD GLU A 75 8.354 3.362 9.138 1.00 0.00 C ATOM 239 OE1 GLU A 75 7.797 2.425 9.686 1.00 0.00 O ATOM 240 OE2 GLU A 75 9.554 3.569 9.193 1.00 0.00 O ATOM 0 H GLU A 75 5.134 2.822 5.991 1.00 0.00 H new ATOM 0 HA GLU A 75 5.992 5.513 6.792 1.00 0.00 H new ATOM 0 HB2 GLU A 75 6.924 2.746 6.984 1.00 0.00 H new ATOM 0 HB3 GLU A 75 8.209 3.769 6.374 1.00 0.00 H new ATOM 0 HG2 GLU A 75 7.982 5.309 8.276 1.00 0.00 H new ATOM 0 HG3 GLU A 75 6.536 4.489 8.831 1.00 0.00 H new ATOM 247 N LEU A 76 6.222 4.662 3.765 1.00 0.00 N ATOM 248 CA LEU A 76 6.745 5.059 2.428 1.00 0.00 C ATOM 249 C LEU A 76 6.066 6.361 1.975 1.00 0.00 C ATOM 250 O LEU A 76 4.946 6.636 2.355 1.00 0.00 O ATOM 251 CB LEU A 76 6.436 3.950 1.417 1.00 0.00 C ATOM 252 CG LEU A 76 7.209 2.685 1.794 1.00 0.00 C ATOM 253 CD1 LEU A 76 6.830 1.551 0.840 1.00 0.00 C ATOM 254 CD2 LEU A 76 8.713 2.954 1.689 1.00 0.00 C ATOM 0 H LEU A 76 5.398 4.061 3.749 1.00 0.00 H new ATOM 0 HA LEU A 76 7.822 5.214 2.490 1.00 0.00 H new ATOM 0 HB2 LEU A 76 5.366 3.744 1.403 1.00 0.00 H new ATOM 0 HB3 LEU A 76 6.712 4.272 0.413 1.00 0.00 H new ATOM 0 HG LEU A 76 6.960 2.400 2.816 1.00 0.00 H new ATOM 0 HD11 LEU A 76 7.381 0.650 1.109 1.00 0.00 H new ATOM 0 HD12 LEU A 76 5.760 1.357 0.912 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.079 1.837 -0.182 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.264 2.052 1.958 1.00 0.00 H new ATOM 0 HD22 LEU A 76 8.961 3.239 0.667 1.00 0.00 H new ATOM 0 HD23 LEU A 76 8.986 3.762 2.368 1.00 0.00 H new ATOM 266 N PRO A 77 6.725 7.152 1.157 1.00 0.00 N ATOM 267 CA PRO A 77 6.139 8.427 0.654 1.00 0.00 C ATOM 268 C PRO A 77 4.763 8.209 0.017 1.00 0.00 C ATOM 269 O PRO A 77 4.430 7.123 -0.412 1.00 0.00 O ATOM 270 CB PRO A 77 7.125 8.917 -0.410 1.00 0.00 C ATOM 271 CG PRO A 77 8.401 8.173 -0.189 1.00 0.00 C ATOM 272 CD PRO A 77 8.086 6.927 0.641 1.00 0.00 C ATOM 0 HA PRO A 77 5.993 9.139 1.466 1.00 0.00 H new ATOM 0 HB2 PRO A 77 6.737 8.731 -1.412 1.00 0.00 H new ATOM 0 HB3 PRO A 77 7.284 9.992 -0.324 1.00 0.00 H new ATOM 0 HG2 PRO A 77 8.848 7.892 -1.143 1.00 0.00 H new ATOM 0 HG3 PRO A 77 9.124 8.803 0.329 1.00 0.00 H new ATOM 0 HD2 PRO A 77 8.134 6.024 0.032 1.00 0.00 H new ATOM 0 HD3 PRO A 77 8.801 6.802 1.454 1.00 0.00 H new ATOM 280 N GLU A 78 3.962 9.237 -0.048 1.00 0.00 N ATOM 281 CA GLU A 78 2.609 9.097 -0.658 1.00 0.00 C ATOM 282 C GLU A 78 2.736 8.736 -2.140 1.00 0.00 C ATOM 283 O GLU A 78 2.131 7.793 -2.607 1.00 0.00 O ATOM 284 CB GLU A 78 1.850 10.418 -0.518 1.00 0.00 C ATOM 285 CG GLU A 78 1.096 10.436 0.815 1.00 0.00 C ATOM 286 CD GLU A 78 2.099 10.432 1.969 1.00 0.00 C ATOM 287 OE1 GLU A 78 3.270 10.660 1.712 1.00 0.00 O ATOM 288 OE2 GLU A 78 1.680 10.202 3.092 1.00 0.00 O ATOM 0 H GLU A 78 4.187 10.171 0.296 1.00 0.00 H new ATOM 0 HA GLU A 78 2.066 8.304 -0.144 1.00 0.00 H new ATOM 0 HB2 GLU A 78 2.545 11.256 -0.566 1.00 0.00 H new ATOM 0 HB3 GLU A 78 1.150 10.537 -1.345 1.00 0.00 H new ATOM 0 HG2 GLU A 78 0.461 11.320 0.874 1.00 0.00 H new ATOM 0 HG3 GLU A 78 0.441 9.568 0.886 1.00 0.00 H new ATOM 295 N ALA A 79 3.510 9.475 -2.888 1.00 0.00 N ATOM 296 CA ALA A 79 3.654 9.158 -4.338 1.00 0.00 C ATOM 297 C ALA A 79 3.977 7.671 -4.503 1.00 0.00 C ATOM 298 O ALA A 79 3.539 7.030 -5.439 1.00 0.00 O ATOM 299 CB ALA A 79 4.780 10.000 -4.942 1.00 0.00 C ATOM 0 H ALA A 79 4.045 10.279 -2.561 1.00 0.00 H new ATOM 0 HA ALA A 79 2.721 9.387 -4.853 1.00 0.00 H new ATOM 0 HB1 ALA A 79 4.882 9.765 -6.002 1.00 0.00 H new ATOM 0 HB2 ALA A 79 4.546 11.058 -4.826 1.00 0.00 H new ATOM 0 HB3 ALA A 79 5.716 9.777 -4.430 1.00 0.00 H new ATOM 305 N VAL A 80 4.723 7.112 -3.590 1.00 0.00 N ATOM 306 CA VAL A 80 5.058 5.663 -3.678 1.00 0.00 C ATOM 307 C VAL A 80 3.859 4.850 -3.191 1.00 0.00 C ATOM 308 O VAL A 80 3.558 3.791 -3.703 1.00 0.00 O ATOM 309 CB VAL A 80 6.272 5.365 -2.799 1.00 0.00 C ATOM 310 CG1 VAL A 80 6.686 3.903 -2.982 1.00 0.00 C ATOM 311 CG2 VAL A 80 7.430 6.278 -3.210 1.00 0.00 C ATOM 0 H VAL A 80 5.116 7.598 -2.784 1.00 0.00 H new ATOM 0 HA VAL A 80 5.291 5.397 -4.709 1.00 0.00 H new ATOM 0 HB VAL A 80 6.020 5.543 -1.754 1.00 0.00 H new ATOM 0 HG11 VAL A 80 7.552 3.689 -2.356 1.00 0.00 H new ATOM 0 HG12 VAL A 80 5.860 3.252 -2.694 1.00 0.00 H new ATOM 0 HG13 VAL A 80 6.941 3.725 -4.027 1.00 0.00 H new ATOM 0 HG21 VAL A 80 8.298 6.068 -2.585 1.00 0.00 H new ATOM 0 HG22 VAL A 80 7.683 6.097 -4.255 1.00 0.00 H new ATOM 0 HG23 VAL A 80 7.135 7.320 -3.083 1.00 0.00 H new ATOM 321 N GLN A 81 3.165 5.355 -2.209 1.00 0.00 N ATOM 322 CA GLN A 81 1.971 4.642 -1.681 1.00 0.00 C ATOM 323 C GLN A 81 0.914 4.546 -2.785 1.00 0.00 C ATOM 324 O GLN A 81 0.327 3.506 -3.012 1.00 0.00 O ATOM 325 CB GLN A 81 1.399 5.435 -0.500 1.00 0.00 C ATOM 326 CG GLN A 81 0.413 4.564 0.283 1.00 0.00 C ATOM 327 CD GLN A 81 0.977 4.269 1.674 1.00 0.00 C ATOM 328 OE1 GLN A 81 0.897 3.155 2.152 1.00 0.00 O ATOM 329 NE2 GLN A 81 1.545 5.226 2.352 1.00 0.00 N ATOM 0 H GLN A 81 3.377 6.239 -1.747 1.00 0.00 H new ATOM 0 HA GLN A 81 2.250 3.641 -1.353 1.00 0.00 H new ATOM 0 HB2 GLN A 81 2.207 5.763 0.154 1.00 0.00 H new ATOM 0 HB3 GLN A 81 0.897 6.332 -0.862 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -0.547 5.073 0.370 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.232 3.632 -0.252 1.00 0.00 H new ATOM 0 HE21 GLN A 81 1.614 6.162 1.953 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.921 5.039 3.281 1.00 0.00 H new ATOM 338 N LYS A 82 0.664 5.632 -3.465 1.00 0.00 N ATOM 339 CA LYS A 82 -0.357 5.632 -4.553 1.00 0.00 C ATOM 340 C LYS A 82 0.092 4.727 -5.702 1.00 0.00 C ATOM 341 O LYS A 82 -0.660 3.905 -6.183 1.00 0.00 O ATOM 342 CB LYS A 82 -0.526 7.058 -5.087 1.00 0.00 C ATOM 343 CG LYS A 82 -1.605 7.786 -4.283 1.00 0.00 C ATOM 344 CD LYS A 82 -1.142 7.949 -2.834 1.00 0.00 C ATOM 345 CE LYS A 82 -2.188 8.745 -2.051 1.00 0.00 C ATOM 346 NZ LYS A 82 -3.281 7.833 -1.610 1.00 0.00 N ATOM 0 H LYS A 82 1.128 6.528 -3.312 1.00 0.00 H new ATOM 0 HA LYS A 82 -1.300 5.263 -4.150 1.00 0.00 H new ATOM 0 HB2 LYS A 82 0.419 7.597 -5.017 1.00 0.00 H new ATOM 0 HB3 LYS A 82 -0.801 7.031 -6.142 1.00 0.00 H new ATOM 0 HG2 LYS A 82 -1.805 8.763 -4.724 1.00 0.00 H new ATOM 0 HG3 LYS A 82 -2.539 7.225 -4.316 1.00 0.00 H new ATOM 0 HD2 LYS A 82 -0.996 6.971 -2.376 1.00 0.00 H new ATOM 0 HD3 LYS A 82 -0.181 8.462 -2.804 1.00 0.00 H new ATOM 0 HE2 LYS A 82 -1.726 9.220 -1.186 1.00 0.00 H new ATOM 0 HE3 LYS A 82 -2.594 9.542 -2.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 -3.992 8.375 -1.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 -3.728 7.399 -2.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 -2.887 7.088 -1.001 1.00 0.00 H new ATOM 360 N GLU A 83 1.304 4.883 -6.160 1.00 0.00 N ATOM 361 CA GLU A 83 1.780 4.038 -7.291 1.00 0.00 C ATOM 362 C GLU A 83 1.720 2.562 -6.897 1.00 0.00 C ATOM 363 O GLU A 83 1.299 1.720 -7.668 1.00 0.00 O ATOM 364 CB GLU A 83 3.219 4.416 -7.645 1.00 0.00 C ATOM 365 CG GLU A 83 3.247 5.829 -8.233 1.00 0.00 C ATOM 366 CD GLU A 83 2.935 5.766 -9.729 1.00 0.00 C ATOM 367 OE1 GLU A 83 1.808 5.440 -10.067 1.00 0.00 O ATOM 368 OE2 GLU A 83 3.827 6.045 -10.512 1.00 0.00 O ATOM 0 H GLU A 83 1.982 5.556 -5.802 1.00 0.00 H new ATOM 0 HA GLU A 83 1.139 4.204 -8.156 1.00 0.00 H new ATOM 0 HB2 GLU A 83 3.848 4.368 -6.756 1.00 0.00 H new ATOM 0 HB3 GLU A 83 3.627 3.704 -8.363 1.00 0.00 H new ATOM 0 HG2 GLU A 83 2.518 6.460 -7.725 1.00 0.00 H new ATOM 0 HG3 GLU A 83 4.226 6.281 -8.074 1.00 0.00 H new ATOM 375 N LEU A 84 2.124 2.235 -5.700 1.00 0.00 N ATOM 376 CA LEU A 84 2.073 0.810 -5.279 1.00 0.00 C ATOM 377 C LEU A 84 0.609 0.409 -5.083 1.00 0.00 C ATOM 378 O LEU A 84 0.216 -0.702 -5.375 1.00 0.00 O ATOM 379 CB LEU A 84 2.856 0.625 -3.975 1.00 0.00 C ATOM 380 CG LEU A 84 4.341 0.901 -4.230 1.00 0.00 C ATOM 381 CD1 LEU A 84 5.116 0.785 -2.917 1.00 0.00 C ATOM 382 CD2 LEU A 84 4.888 -0.119 -5.231 1.00 0.00 C ATOM 0 H LEU A 84 2.484 2.887 -5.003 1.00 0.00 H new ATOM 0 HA LEU A 84 2.525 0.178 -6.043 1.00 0.00 H new ATOM 0 HB2 LEU A 84 2.475 1.302 -3.210 1.00 0.00 H new ATOM 0 HB3 LEU A 84 2.723 -0.389 -3.599 1.00 0.00 H new ATOM 0 HG LEU A 84 4.456 1.907 -4.634 1.00 0.00 H new ATOM 0 HD11 LEU A 84 6.172 0.982 -3.100 1.00 0.00 H new ATOM 0 HD12 LEU A 84 4.730 1.511 -2.201 1.00 0.00 H new ATOM 0 HD13 LEU A 84 4.999 -0.220 -2.513 1.00 0.00 H new ATOM 0 HD21 LEU A 84 5.945 0.079 -5.411 1.00 0.00 H new ATOM 0 HD22 LEU A 84 4.771 -1.124 -4.827 1.00 0.00 H new ATOM 0 HD23 LEU A 84 4.339 -0.039 -6.169 1.00 0.00 H new ATOM 394 N LEU A 85 -0.206 1.314 -4.611 1.00 0.00 N ATOM 395 CA LEU A 85 -1.648 0.987 -4.422 1.00 0.00 C ATOM 396 C LEU A 85 -2.300 0.833 -5.798 1.00 0.00 C ATOM 397 O LEU A 85 -3.148 -0.015 -6.001 1.00 0.00 O ATOM 398 CB LEU A 85 -2.338 2.115 -3.644 1.00 0.00 C ATOM 399 CG LEU A 85 -1.993 2.004 -2.155 1.00 0.00 C ATOM 400 CD1 LEU A 85 -2.311 3.328 -1.456 1.00 0.00 C ATOM 401 CD2 LEU A 85 -2.826 0.888 -1.516 1.00 0.00 C ATOM 0 H LEU A 85 0.064 2.262 -4.349 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.748 0.059 -3.858 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -2.019 3.083 -4.030 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -3.418 2.057 -3.782 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.932 1.777 -2.049 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.065 3.248 -0.397 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -1.722 4.128 -1.906 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -3.372 3.552 -1.567 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.579 0.811 -0.457 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -3.886 1.117 -1.626 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -2.606 -0.058 -2.010 1.00 0.00 H new ATOM 413 N ALA A 86 -1.911 1.638 -6.748 1.00 0.00 N ATOM 414 CA ALA A 86 -2.508 1.527 -8.109 1.00 0.00 C ATOM 415 C ALA A 86 -2.128 0.173 -8.712 1.00 0.00 C ATOM 416 O ALA A 86 -2.879 -0.417 -9.463 1.00 0.00 O ATOM 417 CB ALA A 86 -1.977 2.654 -8.998 1.00 0.00 C ATOM 0 H ALA A 86 -1.206 2.367 -6.641 1.00 0.00 H new ATOM 0 HA ALA A 86 -3.593 1.608 -8.042 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -2.415 2.570 -9.992 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -2.245 3.617 -8.563 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -0.892 2.579 -9.072 1.00 0.00 H new ATOM 423 N GLU A 87 -0.974 -0.334 -8.369 1.00 0.00 N ATOM 424 CA GLU A 87 -0.557 -1.663 -8.905 1.00 0.00 C ATOM 425 C GLU A 87 -1.337 -2.753 -8.165 1.00 0.00 C ATOM 426 O GLU A 87 -1.708 -3.764 -8.733 1.00 0.00 O ATOM 427 CB GLU A 87 0.945 -1.859 -8.689 1.00 0.00 C ATOM 428 CG GLU A 87 1.391 -3.171 -9.339 1.00 0.00 C ATOM 429 CD GLU A 87 2.885 -3.382 -9.089 1.00 0.00 C ATOM 430 OE1 GLU A 87 3.240 -3.699 -7.966 1.00 0.00 O ATOM 431 OE2 GLU A 87 3.650 -3.224 -10.027 1.00 0.00 O ATOM 0 H GLU A 87 -0.304 0.113 -7.743 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.766 -1.718 -9.973 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.496 -1.023 -9.119 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.170 -1.875 -7.623 1.00 0.00 H new ATOM 0 HG2 GLU A 87 0.821 -4.005 -8.928 1.00 0.00 H new ATOM 0 HG3 GLU A 87 1.191 -3.145 -10.410 1.00 0.00 H new ATOM 438 N TRP A 88 -1.613 -2.539 -6.908 1.00 0.00 N ATOM 439 CA TRP A 88 -2.394 -3.543 -6.133 1.00 0.00 C ATOM 440 C TRP A 88 -3.822 -3.576 -6.681 1.00 0.00 C ATOM 441 O TRP A 88 -4.481 -4.595 -6.674 1.00 0.00 O ATOM 442 CB TRP A 88 -2.437 -3.135 -4.658 1.00 0.00 C ATOM 443 CG TRP A 88 -1.064 -3.164 -4.049 1.00 0.00 C ATOM 444 CD1 TRP A 88 0.065 -3.633 -4.641 1.00 0.00 C ATOM 445 CD2 TRP A 88 -0.667 -2.702 -2.725 1.00 0.00 C ATOM 446 NE1 TRP A 88 1.121 -3.492 -3.756 1.00 0.00 N ATOM 447 CE2 TRP A 88 0.721 -2.922 -2.567 1.00 0.00 C ATOM 448 CE3 TRP A 88 -1.370 -2.121 -1.655 1.00 0.00 C ATOM 449 CZ2 TRP A 88 1.388 -2.578 -1.392 1.00 0.00 C ATOM 450 CZ3 TRP A 88 -0.701 -1.773 -0.468 1.00 0.00 C ATOM 451 CH2 TRP A 88 0.675 -2.001 -0.339 1.00 0.00 C ATOM 0 H TRP A 88 -1.331 -1.711 -6.384 1.00 0.00 H new ATOM 0 HA TRP A 88 -1.927 -4.524 -6.224 1.00 0.00 H new ATOM 0 HB2 TRP A 88 -2.858 -2.134 -4.567 1.00 0.00 H new ATOM 0 HB3 TRP A 88 -3.096 -3.809 -4.110 1.00 0.00 H new ATOM 0 HD1 TRP A 88 0.129 -4.047 -5.636 1.00 0.00 H new ATOM 0 HE1 TRP A 88 2.079 -3.776 -3.960 1.00 0.00 H new ATOM 0 HE3 TRP A 88 -2.431 -1.941 -1.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 88 2.449 -2.757 -1.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 88 -1.251 -1.328 0.348 1.00 0.00 H new ATOM 0 HH2 TRP A 88 1.184 -1.731 0.574 1.00 0.00 H new ATOM 462 N LYS A 89 -4.303 -2.457 -7.148 1.00 0.00 N ATOM 463 CA LYS A 89 -5.688 -2.403 -7.696 1.00 0.00 C ATOM 464 C LYS A 89 -5.722 -3.047 -9.082 1.00 0.00 C ATOM 465 O LYS A 89 -6.683 -3.698 -9.443 1.00 0.00 O ATOM 466 CB LYS A 89 -6.145 -0.947 -7.805 1.00 0.00 C ATOM 467 CG LYS A 89 -7.331 -0.859 -8.769 1.00 0.00 C ATOM 468 CD LYS A 89 -8.032 0.488 -8.597 1.00 0.00 C ATOM 469 CE LYS A 89 -9.348 0.481 -9.374 1.00 0.00 C ATOM 470 NZ LYS A 89 -9.071 0.212 -10.813 1.00 0.00 N ATOM 0 H LYS A 89 -3.794 -1.573 -7.174 1.00 0.00 H new ATOM 0 HA LYS A 89 -6.356 -2.945 -7.026 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -6.431 -0.569 -6.823 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.326 -0.322 -8.161 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -6.986 -0.973 -9.797 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -8.031 -1.672 -8.576 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -8.222 0.679 -7.541 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -7.390 1.292 -8.956 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -10.016 -0.281 -8.972 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -9.854 1.440 -9.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -9.915 0.438 -11.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -8.275 0.802 -11.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -8.830 -0.792 -10.938 1.00 0.00 H new