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 37:sc= 0.223 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN : amide:sc= -0.111 K(o=-0.11,f=-2.4!) USER MOD Single : A 74 TYR OH : rot 30:sc= 0 USER MOD Single : A 81 GLN : amide:sc= -8.36! C(o=-8.4!,f=-6.7!) USER MOD Single : A 82 LYS NZ :NH3+ 176:sc= -1.36 (180deg=-1.54!) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 42 N THR A 63 -5.918 -3.797 1.165 1.00 0.00 N ATOM 43 CA THR A 63 -5.317 -5.162 1.147 1.00 0.00 C ATOM 44 C THR A 63 -3.816 -5.051 0.880 1.00 0.00 C ATOM 45 O THR A 63 -3.392 -4.559 -0.147 1.00 0.00 O ATOM 46 CB THR A 63 -5.971 -5.992 0.038 1.00 0.00 C ATOM 47 OG1 THR A 63 -7.382 -5.942 0.183 1.00 0.00 O ATOM 48 CG2 THR A 63 -5.496 -7.443 0.138 1.00 0.00 C ATOM 0 HA THR A 63 -5.482 -5.646 2.110 1.00 0.00 H new ATOM 0 HB THR A 63 -5.691 -5.587 -0.934 1.00 0.00 H new ATOM 0 HG1 THR A 63 -7.648 -5.049 0.487 1.00 0.00 H new ATOM 0 HG21 THR A 63 -5.961 -8.033 -0.651 1.00 0.00 H new ATOM 0 HG22 THR A 63 -4.412 -7.480 0.027 1.00 0.00 H new ATOM 0 HG23 THR A 63 -5.775 -7.851 1.109 1.00 0.00 H new ATOM 56 N PHE A 64 -3.007 -5.509 1.796 1.00 0.00 N ATOM 57 CA PHE A 64 -1.534 -5.431 1.594 1.00 0.00 C ATOM 58 C PHE A 64 -1.009 -6.805 1.141 1.00 0.00 C ATOM 59 O PHE A 64 -1.343 -7.814 1.732 1.00 0.00 O ATOM 60 CB PHE A 64 -0.858 -5.063 2.918 1.00 0.00 C ATOM 61 CG PHE A 64 -1.470 -3.802 3.479 1.00 0.00 C ATOM 62 CD1 PHE A 64 -0.999 -2.551 3.065 1.00 0.00 C ATOM 63 CD2 PHE A 64 -2.505 -3.885 4.418 1.00 0.00 C ATOM 64 CE1 PHE A 64 -1.562 -1.382 3.591 1.00 0.00 C ATOM 65 CE2 PHE A 64 -3.068 -2.716 4.943 1.00 0.00 C ATOM 66 CZ PHE A 64 -2.596 -1.465 4.530 1.00 0.00 C ATOM 0 H PHE A 64 -3.303 -5.934 2.675 1.00 0.00 H new ATOM 0 HA PHE A 64 -1.313 -4.677 0.839 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.969 -5.879 3.632 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.211 -4.920 2.762 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -0.201 -2.487 2.340 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -2.869 -4.850 4.737 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -1.198 -0.416 3.272 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -3.867 -2.779 5.667 1.00 0.00 H new ATOM 0 HZ PHE A 64 -3.030 -0.563 4.936 1.00 0.00 H new ATOM 76 N PRO A 65 -0.178 -6.859 0.124 1.00 0.00 N ATOM 77 CA PRO A 65 0.396 -8.148 -0.361 1.00 0.00 C ATOM 78 C PRO A 65 0.915 -9.026 0.783 1.00 0.00 C ATOM 79 O PRO A 65 1.183 -8.557 1.870 1.00 0.00 O ATOM 80 CB PRO A 65 1.571 -7.709 -1.232 1.00 0.00 C ATOM 81 CG PRO A 65 1.210 -6.354 -1.735 1.00 0.00 C ATOM 82 CD PRO A 65 0.294 -5.720 -0.688 1.00 0.00 C ATOM 0 HA PRO A 65 -0.353 -8.747 -0.880 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.496 -7.680 -0.657 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.730 -8.404 -2.056 1.00 0.00 H new ATOM 0 HG2 PRO A 65 2.103 -5.747 -1.885 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.706 -6.422 -2.699 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.831 -4.993 -0.079 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.538 -5.193 -1.155 1.00 0.00 H new ATOM 90 N SER A 66 1.059 -10.298 0.536 1.00 0.00 N ATOM 91 CA SER A 66 1.561 -11.222 1.592 1.00 0.00 C ATOM 92 C SER A 66 3.039 -10.942 1.876 1.00 0.00 C ATOM 93 O SER A 66 3.633 -11.556 2.740 1.00 0.00 O ATOM 94 CB SER A 66 1.409 -12.664 1.110 1.00 0.00 C ATOM 95 OG SER A 66 2.342 -12.911 0.067 1.00 0.00 O ATOM 0 H SER A 66 0.849 -10.741 -0.359 1.00 0.00 H new ATOM 0 HA SER A 66 0.985 -11.069 2.505 1.00 0.00 H new ATOM 0 HB2 SER A 66 1.578 -13.355 1.936 1.00 0.00 H new ATOM 0 HB3 SER A 66 0.393 -12.835 0.753 1.00 0.00 H new ATOM 0 HG SER A 66 2.248 -13.836 -0.243 1.00 0.00 H new ATOM 101 N ASP A 67 3.641 -10.027 1.158 1.00 0.00 N ATOM 102 CA ASP A 67 5.086 -9.724 1.394 1.00 0.00 C ATOM 103 C ASP A 67 5.263 -8.248 1.767 1.00 0.00 C ATOM 104 O ASP A 67 6.370 -7.751 1.833 1.00 0.00 O ATOM 105 CB ASP A 67 5.884 -10.022 0.123 1.00 0.00 C ATOM 106 CG ASP A 67 7.082 -10.910 0.467 1.00 0.00 C ATOM 107 OD1 ASP A 67 7.988 -10.422 1.122 1.00 0.00 O ATOM 108 OD2 ASP A 67 7.073 -12.064 0.070 1.00 0.00 O ATOM 0 H ASP A 67 3.197 -9.479 0.422 1.00 0.00 H new ATOM 0 HA ASP A 67 5.448 -10.346 2.213 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.248 -10.519 -0.610 1.00 0.00 H new ATOM 0 HB3 ASP A 67 6.226 -9.092 -0.331 1.00 0.00 H new ATOM 113 N ILE A 68 4.188 -7.544 2.008 1.00 0.00 N ATOM 114 CA ILE A 68 4.305 -6.100 2.374 1.00 0.00 C ATOM 115 C ILE A 68 3.818 -5.874 3.808 1.00 0.00 C ATOM 116 O ILE A 68 2.734 -6.275 4.184 1.00 0.00 O ATOM 117 CB ILE A 68 3.456 -5.255 1.420 1.00 0.00 C ATOM 118 CG1 ILE A 68 4.124 -5.178 0.035 1.00 0.00 C ATOM 119 CG2 ILE A 68 3.284 -3.845 1.990 1.00 0.00 C ATOM 120 CD1 ILE A 68 5.533 -4.579 0.141 1.00 0.00 C ATOM 0 H ILE A 68 3.235 -7.905 1.967 1.00 0.00 H new ATOM 0 HA ILE A 68 5.352 -5.806 2.298 1.00 0.00 H new ATOM 0 HB ILE A 68 2.478 -5.723 1.313 1.00 0.00 H new ATOM 0 HG12 ILE A 68 4.180 -6.175 -0.402 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.515 -4.570 -0.634 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.679 -3.248 1.307 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.788 -3.902 2.959 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.262 -3.379 2.110 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.985 -4.535 -0.850 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.470 -3.573 0.557 1.00 0.00 H new ATOM 0 HD13 ILE A 68 6.146 -5.203 0.792 1.00 0.00 H new ATOM 132 N ASP A 69 4.620 -5.223 4.604 1.00 0.00 N ATOM 133 CA ASP A 69 4.219 -4.951 6.015 1.00 0.00 C ATOM 134 C ASP A 69 3.483 -3.601 6.071 1.00 0.00 C ATOM 135 O ASP A 69 3.898 -2.647 5.441 1.00 0.00 O ATOM 136 CB ASP A 69 5.468 -4.896 6.899 1.00 0.00 C ATOM 137 CG ASP A 69 5.057 -4.866 8.372 1.00 0.00 C ATOM 138 OD1 ASP A 69 4.806 -3.784 8.875 1.00 0.00 O ATOM 139 OD2 ASP A 69 5.001 -5.927 8.973 1.00 0.00 O ATOM 0 H ASP A 69 5.538 -4.866 4.339 1.00 0.00 H new ATOM 0 HA ASP A 69 3.562 -5.743 6.375 1.00 0.00 H new ATOM 0 HB2 ASP A 69 6.100 -5.762 6.706 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.057 -4.011 6.658 1.00 0.00 H new ATOM 144 N PRO A 70 2.397 -3.511 6.806 1.00 0.00 N ATOM 145 CA PRO A 70 1.611 -2.244 6.914 1.00 0.00 C ATOM 146 C PRO A 70 2.380 -1.129 7.633 1.00 0.00 C ATOM 147 O PRO A 70 2.279 0.030 7.283 1.00 0.00 O ATOM 148 CB PRO A 70 0.367 -2.637 7.716 1.00 0.00 C ATOM 149 CG PRO A 70 0.719 -3.897 8.433 1.00 0.00 C ATOM 150 CD PRO A 70 1.800 -4.593 7.609 1.00 0.00 C ATOM 0 HA PRO A 70 1.381 -1.840 5.928 1.00 0.00 H new ATOM 0 HB2 PRO A 70 0.093 -1.851 8.420 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -0.489 -2.789 7.058 1.00 0.00 H new ATOM 0 HG2 PRO A 70 1.080 -3.680 9.438 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -0.157 -4.537 8.540 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.543 -5.070 8.249 1.00 0.00 H new ATOM 0 HD3 PRO A 70 1.377 -5.372 6.975 1.00 0.00 H new ATOM 158 N GLN A 71 3.149 -1.469 8.632 1.00 0.00 N ATOM 159 CA GLN A 71 3.924 -0.426 9.368 1.00 0.00 C ATOM 160 C GLN A 71 5.070 0.074 8.486 1.00 0.00 C ATOM 161 O GLN A 71 5.444 1.228 8.542 1.00 0.00 O ATOM 162 CB GLN A 71 4.488 -1.020 10.661 1.00 0.00 C ATOM 163 CG GLN A 71 4.440 0.029 11.773 1.00 0.00 C ATOM 164 CD GLN A 71 5.414 -0.361 12.887 1.00 0.00 C ATOM 165 OE1 GLN A 71 6.139 -1.328 12.764 1.00 0.00 O ATOM 166 NE2 GLN A 71 5.462 0.355 13.976 1.00 0.00 N ATOM 0 H GLN A 71 3.275 -2.423 8.971 1.00 0.00 H new ATOM 0 HA GLN A 71 3.267 0.408 9.614 1.00 0.00 H new ATOM 0 HB2 GLN A 71 3.911 -1.898 10.951 1.00 0.00 H new ATOM 0 HB3 GLN A 71 5.515 -1.350 10.503 1.00 0.00 H new ATOM 0 HG2 GLN A 71 4.701 1.009 11.374 1.00 0.00 H new ATOM 0 HG3 GLN A 71 3.428 0.106 12.171 1.00 0.00 H new ATOM 0 HE21 GLN A 71 4.853 1.167 14.080 1.00 0.00 H new ATOM 0 HE22 GLN A 71 6.108 0.103 14.724 1.00 0.00 H new ATOM 175 N VAL A 72 5.627 -0.772 7.668 1.00 0.00 N ATOM 176 CA VAL A 72 6.739 -0.323 6.784 1.00 0.00 C ATOM 177 C VAL A 72 6.150 0.319 5.526 1.00 0.00 C ATOM 178 O VAL A 72 6.795 1.098 4.852 1.00 0.00 O ATOM 179 CB VAL A 72 7.609 -1.519 6.384 1.00 0.00 C ATOM 180 CG1 VAL A 72 8.819 -1.027 5.587 1.00 0.00 C ATOM 181 CG2 VAL A 72 8.093 -2.248 7.641 1.00 0.00 C ATOM 0 H VAL A 72 5.362 -1.752 7.572 1.00 0.00 H new ATOM 0 HA VAL A 72 7.354 0.400 7.319 1.00 0.00 H new ATOM 0 HB VAL A 72 7.021 -2.202 5.772 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.438 -1.878 5.303 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.478 -0.510 4.690 1.00 0.00 H new ATOM 0 HG13 VAL A 72 9.404 -0.342 6.200 1.00 0.00 H new ATOM 0 HG21 VAL A 72 8.711 -3.098 7.353 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.679 -1.564 8.255 1.00 0.00 H new ATOM 0 HG23 VAL A 72 7.233 -2.601 8.211 1.00 0.00 H new ATOM 191 N PHE A 73 4.927 -0.009 5.199 1.00 0.00 N ATOM 192 CA PHE A 73 4.284 0.565 3.983 1.00 0.00 C ATOM 193 C PHE A 73 3.886 2.027 4.233 1.00 0.00 C ATOM 194 O PHE A 73 4.286 2.919 3.511 1.00 0.00 O ATOM 195 CB PHE A 73 3.031 -0.256 3.665 1.00 0.00 C ATOM 196 CG PHE A 73 2.496 0.122 2.306 1.00 0.00 C ATOM 197 CD1 PHE A 73 3.244 -0.156 1.157 1.00 0.00 C ATOM 198 CD2 PHE A 73 1.248 0.744 2.195 1.00 0.00 C ATOM 199 CE1 PHE A 73 2.743 0.189 -0.103 1.00 0.00 C ATOM 200 CE2 PHE A 73 0.748 1.091 0.935 1.00 0.00 C ATOM 201 CZ PHE A 73 1.495 0.813 -0.214 1.00 0.00 C ATOM 0 H PHE A 73 4.342 -0.656 5.728 1.00 0.00 H new ATOM 0 HA PHE A 73 4.984 0.532 3.148 1.00 0.00 H new ATOM 0 HB2 PHE A 73 3.268 -1.320 3.688 1.00 0.00 H new ATOM 0 HB3 PHE A 73 2.270 -0.082 4.426 1.00 0.00 H new ATOM 0 HD1 PHE A 73 4.207 -0.637 1.242 1.00 0.00 H new ATOM 0 HD2 PHE A 73 0.670 0.957 3.082 1.00 0.00 H new ATOM 0 HE1 PHE A 73 3.320 -0.026 -0.990 1.00 0.00 H new ATOM 0 HE2 PHE A 73 -0.215 1.573 0.850 1.00 0.00 H new ATOM 0 HZ PHE A 73 1.109 1.080 -1.187 1.00 0.00 H new ATOM 211 N TYR A 74 3.093 2.275 5.238 1.00 0.00 N ATOM 212 CA TYR A 74 2.668 3.678 5.514 1.00 0.00 C ATOM 213 C TYR A 74 3.898 4.555 5.761 1.00 0.00 C ATOM 214 O TYR A 74 3.823 5.766 5.717 1.00 0.00 O ATOM 215 CB TYR A 74 1.752 3.717 6.738 1.00 0.00 C ATOM 216 CG TYR A 74 0.377 3.224 6.356 1.00 0.00 C ATOM 217 CD1 TYR A 74 -0.385 3.933 5.420 1.00 0.00 C ATOM 218 CD2 TYR A 74 -0.135 2.058 6.939 1.00 0.00 C ATOM 219 CE1 TYR A 74 -1.661 3.476 5.067 1.00 0.00 C ATOM 220 CE2 TYR A 74 -1.411 1.602 6.586 1.00 0.00 C ATOM 221 CZ TYR A 74 -2.173 2.311 5.650 1.00 0.00 C ATOM 222 OH TYR A 74 -3.432 1.861 5.303 1.00 0.00 O ATOM 0 H TYR A 74 2.722 1.572 5.877 1.00 0.00 H new ATOM 0 HA TYR A 74 2.123 4.059 4.650 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.164 3.096 7.533 1.00 0.00 H new ATOM 0 HB3 TYR A 74 1.690 4.734 7.127 1.00 0.00 H new ATOM 0 HD1 TYR A 74 0.011 4.832 4.970 1.00 0.00 H new ATOM 0 HD2 TYR A 74 0.454 1.511 7.660 1.00 0.00 H new ATOM 0 HE1 TYR A 74 -2.250 4.022 4.345 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -1.807 0.704 7.036 1.00 0.00 H new ATOM 0 HH TYR A 74 -3.630 2.122 4.379 1.00 0.00 H new ATOM 232 N GLU A 75 5.032 3.959 6.010 1.00 0.00 N ATOM 233 CA GLU A 75 6.260 4.768 6.248 1.00 0.00 C ATOM 234 C GLU A 75 6.848 5.206 4.904 1.00 0.00 C ATOM 235 O GLU A 75 7.832 5.916 4.848 1.00 0.00 O ATOM 236 CB GLU A 75 7.292 3.923 6.998 1.00 0.00 C ATOM 237 CG GLU A 75 7.154 4.160 8.503 1.00 0.00 C ATOM 238 CD GLU A 75 7.638 5.570 8.845 1.00 0.00 C ATOM 239 OE1 GLU A 75 8.670 5.963 8.327 1.00 0.00 O ATOM 240 OE2 GLU A 75 6.969 6.233 9.620 1.00 0.00 O ATOM 0 H GLU A 75 5.161 2.948 6.059 1.00 0.00 H new ATOM 0 HA GLU A 75 6.006 5.646 6.842 1.00 0.00 H new ATOM 0 HB2 GLU A 75 7.146 2.867 6.771 1.00 0.00 H new ATOM 0 HB3 GLU A 75 8.298 4.184 6.669 1.00 0.00 H new ATOM 0 HG2 GLU A 75 6.115 4.037 8.807 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.736 3.421 9.053 1.00 0.00 H new ATOM 247 N LEU A 76 6.256 4.784 3.818 1.00 0.00 N ATOM 248 CA LEU A 76 6.789 5.174 2.481 1.00 0.00 C ATOM 249 C LEU A 76 6.085 6.450 1.994 1.00 0.00 C ATOM 250 O LEU A 76 4.959 6.714 2.369 1.00 0.00 O ATOM 251 CB LEU A 76 6.533 4.038 1.486 1.00 0.00 C ATOM 252 CG LEU A 76 7.349 2.809 1.890 1.00 0.00 C ATOM 253 CD1 LEU A 76 7.033 1.650 0.942 1.00 0.00 C ATOM 254 CD2 LEU A 76 8.841 3.139 1.809 1.00 0.00 C ATOM 0 H LEU A 76 5.429 4.188 3.799 1.00 0.00 H new ATOM 0 HA LEU A 76 7.860 5.362 2.557 1.00 0.00 H new ATOM 0 HB2 LEU A 76 5.471 3.792 1.465 1.00 0.00 H new ATOM 0 HB3 LEU A 76 6.807 4.354 0.479 1.00 0.00 H new ATOM 0 HG LEU A 76 7.093 2.524 2.910 1.00 0.00 H new ATOM 0 HD11 LEU A 76 7.615 0.775 1.231 1.00 0.00 H new ATOM 0 HD12 LEU A 76 5.970 1.414 0.998 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.288 1.935 -0.079 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.423 2.264 2.097 1.00 0.00 H new ATOM 0 HD22 LEU A 76 9.096 3.425 0.788 1.00 0.00 H new ATOM 0 HD23 LEU A 76 9.068 3.964 2.484 1.00 0.00 H new ATOM 266 N PRO A 77 6.729 7.236 1.158 1.00 0.00 N ATOM 267 CA PRO A 77 6.120 8.489 0.622 1.00 0.00 C ATOM 268 C PRO A 77 4.754 8.239 -0.024 1.00 0.00 C ATOM 269 O PRO A 77 4.441 7.139 -0.435 1.00 0.00 O ATOM 270 CB PRO A 77 7.106 8.982 -0.439 1.00 0.00 C ATOM 271 CG PRO A 77 8.399 8.286 -0.174 1.00 0.00 C ATOM 272 CD PRO A 77 8.095 7.028 0.642 1.00 0.00 C ATOM 0 HA PRO A 77 5.950 9.209 1.422 1.00 0.00 H new ATOM 0 HB2 PRO A 77 6.742 8.756 -1.441 1.00 0.00 H new ATOM 0 HB3 PRO A 77 7.229 10.064 -0.381 1.00 0.00 H new ATOM 0 HG2 PRO A 77 8.891 8.024 -1.111 1.00 0.00 H new ATOM 0 HG3 PRO A 77 9.080 8.940 0.371 1.00 0.00 H new ATOM 0 HD2 PRO A 77 8.152 6.132 0.024 1.00 0.00 H new ATOM 0 HD3 PRO A 77 8.810 6.901 1.455 1.00 0.00 H new ATOM 280 N GLU A 78 3.944 9.257 -0.119 1.00 0.00 N ATOM 281 CA GLU A 78 2.599 9.096 -0.742 1.00 0.00 C ATOM 282 C GLU A 78 2.749 8.704 -2.216 1.00 0.00 C ATOM 283 O GLU A 78 2.130 7.767 -2.680 1.00 0.00 O ATOM 284 CB GLU A 78 1.837 10.420 -0.646 1.00 0.00 C ATOM 285 CG GLU A 78 1.697 10.824 0.823 1.00 0.00 C ATOM 286 CD GLU A 78 1.499 12.338 0.920 1.00 0.00 C ATOM 287 OE1 GLU A 78 2.492 13.044 0.977 1.00 0.00 O ATOM 288 OE2 GLU A 78 0.356 12.767 0.936 1.00 0.00 O ATOM 0 H GLU A 78 4.157 10.199 0.210 1.00 0.00 H new ATOM 0 HA GLU A 78 2.051 8.313 -0.217 1.00 0.00 H new ATOM 0 HB2 GLU A 78 2.365 11.197 -1.199 1.00 0.00 H new ATOM 0 HB3 GLU A 78 0.852 10.319 -1.102 1.00 0.00 H new ATOM 0 HG2 GLU A 78 0.851 10.306 1.274 1.00 0.00 H new ATOM 0 HG3 GLU A 78 2.586 10.527 1.379 1.00 0.00 H new ATOM 295 N ALA A 79 3.557 9.412 -2.959 1.00 0.00 N ATOM 296 CA ALA A 79 3.728 9.072 -4.402 1.00 0.00 C ATOM 297 C ALA A 79 4.053 7.583 -4.539 1.00 0.00 C ATOM 298 O ALA A 79 3.623 6.925 -5.467 1.00 0.00 O ATOM 299 CB ALA A 79 4.867 9.904 -4.995 1.00 0.00 C ATOM 0 H ALA A 79 4.104 10.208 -2.631 1.00 0.00 H new ATOM 0 HA ALA A 79 2.805 9.293 -4.939 1.00 0.00 H new ATOM 0 HB1 ALA A 79 4.990 9.654 -6.049 1.00 0.00 H new ATOM 0 HB2 ALA A 79 4.632 10.964 -4.899 1.00 0.00 H new ATOM 0 HB3 ALA A 79 5.792 9.688 -4.461 1.00 0.00 H new ATOM 305 N VAL A 80 4.791 7.040 -3.611 1.00 0.00 N ATOM 306 CA VAL A 80 5.125 5.592 -3.675 1.00 0.00 C ATOM 307 C VAL A 80 3.917 4.793 -3.186 1.00 0.00 C ATOM 308 O VAL A 80 3.612 3.728 -3.689 1.00 0.00 O ATOM 309 CB VAL A 80 6.332 5.306 -2.777 1.00 0.00 C ATOM 310 CG1 VAL A 80 6.769 3.851 -2.957 1.00 0.00 C ATOM 311 CG2 VAL A 80 7.485 6.234 -3.166 1.00 0.00 C ATOM 0 H VAL A 80 5.178 7.539 -2.810 1.00 0.00 H new ATOM 0 HA VAL A 80 5.369 5.307 -4.698 1.00 0.00 H new ATOM 0 HB VAL A 80 6.059 5.478 -1.736 1.00 0.00 H new ATOM 0 HG11 VAL A 80 7.628 3.647 -2.318 1.00 0.00 H new ATOM 0 HG12 VAL A 80 5.948 3.188 -2.684 1.00 0.00 H new ATOM 0 HG13 VAL A 80 7.043 3.679 -3.998 1.00 0.00 H new ATOM 0 HG21 VAL A 80 8.345 6.032 -2.528 1.00 0.00 H new ATOM 0 HG22 VAL A 80 7.757 6.060 -4.207 1.00 0.00 H new ATOM 0 HG23 VAL A 80 7.175 7.271 -3.040 1.00 0.00 H new ATOM 321 N GLN A 81 3.219 5.315 -2.217 1.00 0.00 N ATOM 322 CA GLN A 81 2.016 4.615 -1.690 1.00 0.00 C ATOM 323 C GLN A 81 0.976 4.494 -2.809 1.00 0.00 C ATOM 324 O GLN A 81 0.392 3.450 -3.021 1.00 0.00 O ATOM 325 CB GLN A 81 1.433 5.434 -0.532 1.00 0.00 C ATOM 326 CG GLN A 81 0.470 4.569 0.292 1.00 0.00 C ATOM 327 CD GLN A 81 1.043 4.341 1.695 1.00 0.00 C ATOM 328 OE1 GLN A 81 0.912 3.268 2.249 1.00 0.00 O ATOM 329 NE2 GLN A 81 1.670 5.310 2.304 1.00 0.00 N ATOM 0 H GLN A 81 3.433 6.204 -1.764 1.00 0.00 H new ATOM 0 HA GLN A 81 2.285 3.620 -1.336 1.00 0.00 H new ATOM 0 HB2 GLN A 81 2.238 5.803 0.104 1.00 0.00 H new ATOM 0 HB3 GLN A 81 0.908 6.307 -0.921 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -0.502 5.057 0.362 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.311 3.612 -0.205 1.00 0.00 H new ATOM 0 HE21 GLN A 81 1.783 6.213 1.844 1.00 0.00 H new ATOM 0 HE22 GLN A 81 2.047 5.164 3.240 1.00 0.00 H new ATOM 338 N LYS A 82 0.738 5.564 -3.521 1.00 0.00 N ATOM 339 CA LYS A 82 -0.264 5.532 -4.625 1.00 0.00 C ATOM 340 C LYS A 82 0.191 4.570 -5.725 1.00 0.00 C ATOM 341 O LYS A 82 -0.563 3.734 -6.174 1.00 0.00 O ATOM 342 CB LYS A 82 -0.403 6.938 -5.219 1.00 0.00 C ATOM 343 CG LYS A 82 -1.542 7.690 -4.522 1.00 0.00 C ATOM 344 CD LYS A 82 -1.161 7.956 -3.064 1.00 0.00 C ATOM 345 CE LYS A 82 -2.241 8.817 -2.403 1.00 0.00 C ATOM 346 NZ LYS A 82 -3.331 9.086 -3.383 1.00 0.00 N ATOM 0 H LYS A 82 1.198 6.464 -3.384 1.00 0.00 H new ATOM 0 HA LYS A 82 -1.221 5.194 -4.226 1.00 0.00 H new ATOM 0 HB2 LYS A 82 0.532 7.486 -5.101 1.00 0.00 H new ATOM 0 HB3 LYS A 82 -0.601 6.872 -6.289 1.00 0.00 H new ATOM 0 HG2 LYS A 82 -1.738 8.631 -5.035 1.00 0.00 H new ATOM 0 HG3 LYS A 82 -2.460 7.105 -4.568 1.00 0.00 H new ATOM 0 HD2 LYS A 82 -1.053 7.013 -2.527 1.00 0.00 H new ATOM 0 HD3 LYS A 82 -0.197 8.462 -3.015 1.00 0.00 H new ATOM 0 HE2 LYS A 82 -2.642 8.307 -1.527 1.00 0.00 H new ATOM 0 HE3 LYS A 82 -1.810 9.756 -2.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 -4.096 9.613 -2.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 -2.956 9.648 -4.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 -3.703 8.185 -3.745 1.00 0.00 H new ATOM 360 N GLU A 83 1.410 4.691 -6.175 1.00 0.00 N ATOM 361 CA GLU A 83 1.891 3.785 -7.260 1.00 0.00 C ATOM 362 C GLU A 83 1.784 2.326 -6.809 1.00 0.00 C ATOM 363 O GLU A 83 1.398 1.459 -7.571 1.00 0.00 O ATOM 364 CB GLU A 83 3.349 4.111 -7.590 1.00 0.00 C ATOM 365 CG GLU A 83 3.427 5.487 -8.254 1.00 0.00 C ATOM 366 CD GLU A 83 4.884 5.812 -8.588 1.00 0.00 C ATOM 367 OE1 GLU A 83 5.701 4.908 -8.528 1.00 0.00 O ATOM 368 OE2 GLU A 83 5.158 6.959 -8.899 1.00 0.00 O ATOM 0 H GLU A 83 2.091 5.373 -5.842 1.00 0.00 H new ATOM 0 HA GLU A 83 1.274 3.932 -8.146 1.00 0.00 H new ATOM 0 HB2 GLU A 83 3.950 4.100 -6.681 1.00 0.00 H new ATOM 0 HB3 GLU A 83 3.761 3.351 -8.254 1.00 0.00 H new ATOM 0 HG2 GLU A 83 2.824 5.499 -9.162 1.00 0.00 H new ATOM 0 HG3 GLU A 83 3.017 6.247 -7.589 1.00 0.00 H new ATOM 375 N LEU A 84 2.114 2.042 -5.582 1.00 0.00 N ATOM 376 CA LEU A 84 2.023 0.635 -5.104 1.00 0.00 C ATOM 377 C LEU A 84 0.554 0.276 -4.874 1.00 0.00 C ATOM 378 O LEU A 84 0.124 -0.824 -5.161 1.00 0.00 O ATOM 379 CB LEU A 84 2.826 0.480 -3.810 1.00 0.00 C ATOM 380 CG LEU A 84 4.310 0.716 -4.113 1.00 0.00 C ATOM 381 CD1 LEU A 84 5.119 0.664 -2.816 1.00 0.00 C ATOM 382 CD2 LEU A 84 4.817 -0.369 -5.067 1.00 0.00 C ATOM 0 H LEU A 84 2.441 2.718 -4.892 1.00 0.00 H new ATOM 0 HA LEU A 84 2.438 -0.040 -5.852 1.00 0.00 H new ATOM 0 HB2 LEU A 84 2.476 1.192 -3.062 1.00 0.00 H new ATOM 0 HB3 LEU A 84 2.681 -0.517 -3.394 1.00 0.00 H new ATOM 0 HG LEU A 84 4.428 1.696 -4.575 1.00 0.00 H new ATOM 0 HD11 LEU A 84 6.173 0.832 -3.038 1.00 0.00 H new ATOM 0 HD12 LEU A 84 4.764 1.437 -2.134 1.00 0.00 H new ATOM 0 HD13 LEU A 84 4.998 -0.314 -2.351 1.00 0.00 H new ATOM 0 HD21 LEU A 84 5.872 -0.200 -5.282 1.00 0.00 H new ATOM 0 HD22 LEU A 84 4.693 -1.348 -4.604 1.00 0.00 H new ATOM 0 HD23 LEU A 84 4.247 -0.332 -5.996 1.00 0.00 H new ATOM 394 N LEU A 85 -0.229 1.197 -4.379 1.00 0.00 N ATOM 395 CA LEU A 85 -1.673 0.901 -4.160 1.00 0.00 C ATOM 396 C LEU A 85 -2.340 0.702 -5.524 1.00 0.00 C ATOM 397 O LEU A 85 -3.179 -0.159 -5.698 1.00 0.00 O ATOM 398 CB LEU A 85 -2.337 2.074 -3.429 1.00 0.00 C ATOM 399 CG LEU A 85 -1.944 2.056 -1.947 1.00 0.00 C ATOM 400 CD1 LEU A 85 -2.242 3.419 -1.324 1.00 0.00 C ATOM 401 CD2 LEU A 85 -2.742 0.982 -1.200 1.00 0.00 C ATOM 0 H LEU A 85 0.068 2.137 -4.118 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.781 0.001 -3.555 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -2.032 3.017 -3.884 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -3.421 2.009 -3.528 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.880 1.834 -1.869 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -1.963 3.406 -0.270 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -1.670 4.189 -1.842 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -3.306 3.636 -1.415 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.454 0.980 -0.149 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -3.807 1.196 -1.283 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -2.533 0.005 -1.636 1.00 0.00 H new ATOM 413 N ALA A 86 -1.962 1.489 -6.495 1.00 0.00 N ATOM 414 CA ALA A 86 -2.560 1.342 -7.851 1.00 0.00 C ATOM 415 C ALA A 86 -2.142 -0.009 -8.431 1.00 0.00 C ATOM 416 O ALA A 86 -2.871 -0.628 -9.179 1.00 0.00 O ATOM 417 CB ALA A 86 -2.059 2.468 -8.757 1.00 0.00 C ATOM 0 H ALA A 86 -1.264 2.228 -6.407 1.00 0.00 H new ATOM 0 HA ALA A 86 -3.647 1.395 -7.785 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -2.497 2.359 -9.749 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -2.349 3.430 -8.336 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -0.973 2.418 -8.833 1.00 0.00 H new ATOM 423 N GLU A 87 -0.979 -0.479 -8.070 1.00 0.00 N ATOM 424 CA GLU A 87 -0.521 -1.801 -8.581 1.00 0.00 C ATOM 425 C GLU A 87 -1.332 -2.901 -7.890 1.00 0.00 C ATOM 426 O GLU A 87 -1.731 -3.873 -8.503 1.00 0.00 O ATOM 427 CB GLU A 87 0.967 -1.984 -8.275 1.00 0.00 C ATOM 428 CG GLU A 87 1.477 -3.255 -8.956 1.00 0.00 C ATOM 429 CD GLU A 87 2.764 -3.723 -8.272 1.00 0.00 C ATOM 430 OE1 GLU A 87 3.165 -3.089 -7.309 1.00 0.00 O ATOM 431 OE2 GLU A 87 3.326 -4.707 -8.723 1.00 0.00 O ATOM 0 H GLU A 87 -0.328 -0.005 -7.444 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.668 -1.855 -9.660 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.530 -1.120 -8.627 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.122 -2.049 -7.198 1.00 0.00 H new ATOM 0 HG2 GLU A 87 0.720 -4.037 -8.903 1.00 0.00 H new ATOM 0 HG3 GLU A 87 1.664 -3.064 -10.013 1.00 0.00 H new ATOM 438 N TRP A 88 -1.601 -2.741 -6.623 1.00 0.00 N ATOM 439 CA TRP A 88 -2.407 -3.763 -5.899 1.00 0.00 C ATOM 440 C TRP A 88 -3.836 -3.731 -6.439 1.00 0.00 C ATOM 441 O TRP A 88 -4.515 -4.736 -6.501 1.00 0.00 O ATOM 442 CB TRP A 88 -2.441 -3.432 -4.406 1.00 0.00 C ATOM 443 CG TRP A 88 -1.053 -3.335 -3.858 1.00 0.00 C ATOM 444 CD1 TRP A 88 0.081 -3.699 -4.505 1.00 0.00 C ATOM 445 CD2 TRP A 88 -0.639 -2.844 -2.552 1.00 0.00 C ATOM 446 NE1 TRP A 88 1.162 -3.461 -3.672 1.00 0.00 N ATOM 447 CE2 TRP A 88 0.767 -2.934 -2.460 1.00 0.00 C ATOM 448 CE3 TRP A 88 -1.345 -2.334 -1.450 1.00 0.00 C ATOM 449 CZ2 TRP A 88 1.451 -2.532 -1.312 1.00 0.00 C ATOM 450 CZ3 TRP A 88 -0.662 -1.927 -0.293 1.00 0.00 C ATOM 451 CH2 TRP A 88 0.734 -2.025 -0.225 1.00 0.00 C ATOM 0 H TRP A 88 -1.298 -1.947 -6.059 1.00 0.00 H new ATOM 0 HA TRP A 88 -1.963 -4.748 -6.045 1.00 0.00 H new ATOM 0 HB2 TRP A 88 -2.967 -2.490 -4.248 1.00 0.00 H new ATOM 0 HB3 TRP A 88 -2.997 -4.201 -3.870 1.00 0.00 H new ATOM 0 HD1 TRP A 88 0.133 -4.107 -5.504 1.00 0.00 H new ATOM 0 HE1 TRP A 88 2.132 -3.652 -3.924 1.00 0.00 H new ATOM 0 HE3 TRP A 88 -2.421 -2.254 -1.493 1.00 0.00 H new ATOM 0 HZ2 TRP A 88 2.527 -2.612 -1.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 88 -1.215 -1.537 0.548 1.00 0.00 H new ATOM 0 HH2 TRP A 88 1.255 -1.709 0.667 1.00 0.00 H new ATOM 462 N LYS A 89 -4.295 -2.571 -6.823 1.00 0.00 N ATOM 463 CA LYS A 89 -5.679 -2.444 -7.355 1.00 0.00 C ATOM 464 C LYS A 89 -5.732 -2.934 -8.802 1.00 0.00 C ATOM 465 O LYS A 89 -6.704 -3.528 -9.226 1.00 0.00 O ATOM 466 CB LYS A 89 -6.105 -0.976 -7.304 1.00 0.00 C ATOM 467 CG LYS A 89 -7.553 -0.849 -7.777 1.00 0.00 C ATOM 468 CD LYS A 89 -7.607 0.038 -9.022 1.00 0.00 C ATOM 469 CE LYS A 89 -9.063 0.229 -9.451 1.00 0.00 C ATOM 470 NZ LYS A 89 -9.122 0.462 -10.922 1.00 0.00 N ATOM 0 H LYS A 89 -3.765 -1.700 -6.790 1.00 0.00 H new ATOM 0 HA LYS A 89 -6.353 -3.049 -6.748 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -6.008 -0.593 -6.288 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.451 -0.374 -7.935 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.961 -1.834 -8.002 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -8.169 -0.422 -6.986 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -7.149 1.005 -8.813 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -7.035 -0.417 -9.831 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -9.649 -0.652 -9.188 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -9.502 1.074 -8.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -10.112 0.592 -11.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -8.576 1.314 -11.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -8.719 -0.358 -11.420 1.00 0.00 H new