USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 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 26:sc= 0.409 USER MOD Single : A 66 SER OG : rot 180:sc= -0.14 USER MOD Single : A 71 GLN :FLIP amide:sc= -0.349 F(o=-2.6,f=-0.35) USER MOD Single : A 74 TYR OH : rot 30:sc= 0 USER MOD Single : A 81 GLN :FLIP amide:sc= -5.8! C(o=-8!,f=-5.8!) 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 -5.780 -3.536 1.259 1.00 0.00 N ATOM 43 CA THR A 63 -5.257 -4.930 1.276 1.00 0.00 C ATOM 44 C THR A 63 -3.762 -4.899 0.971 1.00 0.00 C ATOM 45 O THR A 63 -3.337 -4.400 -0.052 1.00 0.00 O ATOM 46 CB THR A 63 -5.983 -5.759 0.214 1.00 0.00 C ATOM 47 OG1 THR A 63 -5.840 -5.131 -1.053 1.00 0.00 O ATOM 48 CG2 THR A 63 -7.466 -5.858 0.572 1.00 0.00 C ATOM 0 HA THR A 63 -5.424 -5.379 2.255 1.00 0.00 H new ATOM 0 HB THR A 63 -5.553 -6.760 0.174 1.00 0.00 H new ATOM 0 HG1 THR A 63 -5.023 -4.590 -1.060 1.00 0.00 H new ATOM 0 HG21 THR A 63 -7.984 -6.448 -0.184 1.00 0.00 H new ATOM 0 HG22 THR A 63 -7.574 -6.338 1.545 1.00 0.00 H new ATOM 0 HG23 THR A 63 -7.898 -4.858 0.611 1.00 0.00 H new ATOM 56 N PHE A 64 -2.958 -5.422 1.855 1.00 0.00 N ATOM 57 CA PHE A 64 -1.490 -5.413 1.621 1.00 0.00 C ATOM 58 C PHE A 64 -1.043 -6.799 1.130 1.00 0.00 C ATOM 59 O PHE A 64 -1.407 -7.802 1.712 1.00 0.00 O ATOM 60 CB PHE A 64 -0.774 -5.112 2.940 1.00 0.00 C ATOM 61 CG PHE A 64 -1.346 -3.859 3.558 1.00 0.00 C ATOM 62 CD1 PHE A 64 -0.994 -2.603 3.051 1.00 0.00 C ATOM 63 CD2 PHE A 64 -2.227 -3.953 4.643 1.00 0.00 C ATOM 64 CE1 PHE A 64 -1.523 -1.441 3.626 1.00 0.00 C ATOM 65 CE2 PHE A 64 -2.756 -2.793 5.218 1.00 0.00 C ATOM 66 CZ PHE A 64 -2.404 -1.537 4.710 1.00 0.00 C ATOM 0 H PHE A 64 -3.256 -5.855 2.729 1.00 0.00 H new ATOM 0 HA PHE A 64 -1.246 -4.656 0.876 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.888 -5.951 3.626 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.294 -4.987 2.764 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -0.314 -2.530 2.215 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -2.498 -4.922 5.036 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -1.252 -0.472 3.234 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -3.436 -2.866 6.054 1.00 0.00 H new ATOM 0 HZ PHE A 64 -2.812 -0.641 5.155 1.00 0.00 H new ATOM 76 N PRO A 65 -0.242 -6.873 0.092 1.00 0.00 N ATOM 77 CA PRO A 65 0.259 -8.177 -0.423 1.00 0.00 C ATOM 78 C PRO A 65 0.778 -9.078 0.702 1.00 0.00 C ATOM 79 O PRO A 65 1.130 -8.617 1.769 1.00 0.00 O ATOM 80 CB PRO A 65 1.424 -7.787 -1.331 1.00 0.00 C ATOM 81 CG PRO A 65 1.149 -6.390 -1.773 1.00 0.00 C ATOM 82 CD PRO A 65 0.263 -5.741 -0.708 1.00 0.00 C ATOM 0 HA PRO A 65 -0.530 -8.737 -0.924 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.372 -7.848 -0.797 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.495 -8.460 -2.185 1.00 0.00 H new ATOM 0 HG2 PRO A 65 2.079 -5.834 -1.890 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.651 -6.385 -2.742 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.829 -5.042 -0.093 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.554 -5.179 -1.160 1.00 0.00 H new ATOM 90 N SER A 66 0.837 -10.356 0.463 1.00 0.00 N ATOM 91 CA SER A 66 1.342 -11.301 1.500 1.00 0.00 C ATOM 92 C SER A 66 2.814 -11.006 1.810 1.00 0.00 C ATOM 93 O SER A 66 3.416 -11.658 2.641 1.00 0.00 O ATOM 94 CB SER A 66 1.215 -12.733 0.982 1.00 0.00 C ATOM 95 OG SER A 66 2.493 -13.355 1.001 1.00 0.00 O ATOM 0 H SER A 66 0.555 -10.793 -0.414 1.00 0.00 H new ATOM 0 HA SER A 66 0.754 -11.180 2.409 1.00 0.00 H new ATOM 0 HB2 SER A 66 0.515 -13.295 1.601 1.00 0.00 H new ATOM 0 HB3 SER A 66 0.814 -12.731 -0.032 1.00 0.00 H new ATOM 0 HG SER A 66 2.414 -14.274 0.671 1.00 0.00 H new ATOM 101 N ASP A 67 3.403 -10.046 1.144 1.00 0.00 N ATOM 102 CA ASP A 67 4.842 -9.735 1.402 1.00 0.00 C ATOM 103 C ASP A 67 5.021 -8.267 1.803 1.00 0.00 C ATOM 104 O ASP A 67 6.126 -7.763 1.828 1.00 0.00 O ATOM 105 CB ASP A 67 5.650 -10.009 0.132 1.00 0.00 C ATOM 106 CG ASP A 67 7.039 -10.521 0.512 1.00 0.00 C ATOM 107 OD1 ASP A 67 7.672 -9.896 1.347 1.00 0.00 O ATOM 108 OD2 ASP A 67 7.448 -11.530 -0.037 1.00 0.00 O ATOM 0 H ASP A 67 2.953 -9.466 0.436 1.00 0.00 H new ATOM 0 HA ASP A 67 5.193 -10.365 2.220 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.136 -10.745 -0.487 1.00 0.00 H new ATOM 0 HB3 ASP A 67 5.736 -9.098 -0.461 1.00 0.00 H new ATOM 113 N ILE A 68 3.955 -7.574 2.112 1.00 0.00 N ATOM 114 CA ILE A 68 4.089 -6.136 2.501 1.00 0.00 C ATOM 115 C ILE A 68 3.688 -5.926 3.963 1.00 0.00 C ATOM 116 O ILE A 68 2.613 -6.297 4.391 1.00 0.00 O ATOM 117 CB ILE A 68 3.184 -5.271 1.620 1.00 0.00 C ATOM 118 CG1 ILE A 68 3.753 -5.166 0.196 1.00 0.00 C ATOM 119 CG2 ILE A 68 3.069 -3.871 2.227 1.00 0.00 C ATOM 120 CD1 ILE A 68 5.177 -4.594 0.215 1.00 0.00 C ATOM 0 H ILE A 68 3.002 -7.938 2.112 1.00 0.00 H new ATOM 0 HA ILE A 68 5.132 -5.849 2.369 1.00 0.00 H new ATOM 0 HB ILE A 68 2.199 -5.736 1.569 1.00 0.00 H new ATOM 0 HG12 ILE A 68 3.759 -6.151 -0.271 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.109 -4.529 -0.411 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.425 -3.254 1.600 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.642 -3.942 3.227 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.059 -3.418 2.287 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.557 -4.530 -0.805 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.164 -3.599 0.661 1.00 0.00 H new ATOM 0 HD13 ILE A 68 5.823 -5.246 0.803 1.00 0.00 H new ATOM 132 N ASP A 69 4.551 -5.308 4.717 1.00 0.00 N ATOM 133 CA ASP A 69 4.241 -5.033 6.149 1.00 0.00 C ATOM 134 C ASP A 69 3.511 -3.680 6.233 1.00 0.00 C ATOM 135 O ASP A 69 3.873 -2.743 5.550 1.00 0.00 O ATOM 136 CB ASP A 69 5.547 -4.972 6.947 1.00 0.00 C ATOM 137 CG ASP A 69 5.241 -4.781 8.433 1.00 0.00 C ATOM 138 OD1 ASP A 69 4.996 -3.653 8.826 1.00 0.00 O ATOM 139 OD2 ASP A 69 5.259 -5.766 9.154 1.00 0.00 O ATOM 0 H ASP A 69 5.464 -4.979 4.403 1.00 0.00 H new ATOM 0 HA ASP A 69 3.611 -5.821 6.562 1.00 0.00 H new ATOM 0 HB2 ASP A 69 6.117 -5.889 6.799 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.166 -4.151 6.586 1.00 0.00 H new ATOM 144 N PRO A 70 2.481 -3.571 7.044 1.00 0.00 N ATOM 145 CA PRO A 70 1.704 -2.301 7.177 1.00 0.00 C ATOM 146 C PRO A 70 2.527 -1.160 7.785 1.00 0.00 C ATOM 147 O PRO A 70 2.386 -0.014 7.403 1.00 0.00 O ATOM 148 CB PRO A 70 0.534 -2.666 8.096 1.00 0.00 C ATOM 149 CG PRO A 70 0.950 -3.903 8.818 1.00 0.00 C ATOM 150 CD PRO A 70 1.947 -4.630 7.918 1.00 0.00 C ATOM 0 HA PRO A 70 1.389 -1.932 6.201 1.00 0.00 H new ATOM 0 HB2 PRO A 70 0.321 -1.858 8.796 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -0.376 -2.837 7.521 1.00 0.00 H new ATOM 0 HG2 PRO A 70 1.405 -3.655 9.777 1.00 0.00 H new ATOM 0 HG3 PRO A 70 0.088 -4.536 9.028 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.738 -5.103 8.500 1.00 0.00 H new ATOM 0 HD3 PRO A 70 1.462 -5.417 7.340 1.00 0.00 H new ATOM 158 N GLN A 71 3.387 -1.456 8.720 1.00 0.00 N ATOM 159 CA GLN A 71 4.214 -0.380 9.338 1.00 0.00 C ATOM 160 C GLN A 71 5.325 0.038 8.371 1.00 0.00 C ATOM 161 O GLN A 71 5.756 1.173 8.368 1.00 0.00 O ATOM 162 CB GLN A 71 4.829 -0.886 10.644 1.00 0.00 C ATOM 163 CG GLN A 71 4.254 -0.094 11.819 1.00 0.00 C ATOM 164 CD GLN A 71 2.736 -0.270 11.857 1.00 0.00 C ATOM 165 OE1 GLN A 71 2.201 -1.317 11.291 1.00 0.00 O flip ATOM 166 NE2 GLN A 71 2.029 0.552 12.406 1.00 0.00 N flip ATOM 0 H GLN A 71 3.553 -2.395 9.083 1.00 0.00 H new ATOM 0 HA GLN A 71 3.581 0.481 9.550 1.00 0.00 H new ATOM 0 HB2 GLN A 71 4.619 -1.948 10.770 1.00 0.00 H new ATOM 0 HB3 GLN A 71 5.913 -0.777 10.614 1.00 0.00 H new ATOM 0 HG2 GLN A 71 4.694 -0.439 12.754 1.00 0.00 H new ATOM 0 HG3 GLN A 71 4.506 0.962 11.718 1.00 0.00 H new ATOM 0 HE21 GLN A 71 2.447 1.370 12.848 1.00 0.00 H new ATOM 0 HE22 GLN A 71 1.017 0.424 12.424 1.00 0.00 H new ATOM 175 N VAL A 72 5.788 -0.856 7.543 1.00 0.00 N ATOM 176 CA VAL A 72 6.863 -0.479 6.580 1.00 0.00 C ATOM 177 C VAL A 72 6.228 0.171 5.351 1.00 0.00 C ATOM 178 O VAL A 72 6.871 0.895 4.617 1.00 0.00 O ATOM 179 CB VAL A 72 7.641 -1.723 6.143 1.00 0.00 C ATOM 180 CG1 VAL A 72 8.867 -1.297 5.333 1.00 0.00 C ATOM 181 CG2 VAL A 72 8.097 -2.508 7.375 1.00 0.00 C ATOM 0 H VAL A 72 5.472 -1.825 7.490 1.00 0.00 H new ATOM 0 HA VAL A 72 7.547 0.218 7.064 1.00 0.00 H new ATOM 0 HB VAL A 72 6.996 -2.354 5.531 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.422 -2.182 5.021 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.546 -0.741 4.452 1.00 0.00 H new ATOM 0 HG13 VAL A 72 9.508 -0.665 5.948 1.00 0.00 H new ATOM 0 HG21 VAL A 72 8.650 -3.392 7.059 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.740 -1.878 7.990 1.00 0.00 H new ATOM 0 HG23 VAL A 72 7.226 -2.813 7.955 1.00 0.00 H new ATOM 191 N PHE A 73 4.970 -0.094 5.112 1.00 0.00 N ATOM 192 CA PHE A 73 4.289 0.492 3.924 1.00 0.00 C ATOM 193 C PHE A 73 3.895 1.948 4.200 1.00 0.00 C ATOM 194 O PHE A 73 4.280 2.850 3.482 1.00 0.00 O ATOM 195 CB PHE A 73 3.030 -0.329 3.634 1.00 0.00 C ATOM 196 CG PHE A 73 2.479 0.044 2.282 1.00 0.00 C ATOM 197 CD1 PHE A 73 3.232 -0.198 1.129 1.00 0.00 C ATOM 198 CD2 PHE A 73 1.213 0.631 2.184 1.00 0.00 C ATOM 199 CE1 PHE A 73 2.719 0.149 -0.124 1.00 0.00 C ATOM 200 CE2 PHE A 73 0.700 0.980 0.930 1.00 0.00 C ATOM 201 CZ PHE A 73 1.454 0.737 -0.224 1.00 0.00 C ATOM 0 H PHE A 73 4.384 -0.694 5.692 1.00 0.00 H new ATOM 0 HA PHE A 73 4.964 0.471 3.069 1.00 0.00 H new ATOM 0 HB2 PHE A 73 3.264 -1.393 3.661 1.00 0.00 H new ATOM 0 HB3 PHE A 73 2.281 -0.148 4.405 1.00 0.00 H new ATOM 0 HD1 PHE A 73 4.209 -0.652 1.206 1.00 0.00 H new ATOM 0 HD2 PHE A 73 0.632 0.815 3.076 1.00 0.00 H new ATOM 0 HE1 PHE A 73 3.300 -0.037 -1.015 1.00 0.00 H new ATOM 0 HE2 PHE A 73 -0.276 1.436 0.853 1.00 0.00 H new ATOM 0 HZ PHE A 73 1.058 1.004 -1.193 1.00 0.00 H new ATOM 211 N TYR A 74 3.124 2.186 5.226 1.00 0.00 N ATOM 212 CA TYR A 74 2.710 3.589 5.526 1.00 0.00 C ATOM 213 C TYR A 74 3.957 4.449 5.740 1.00 0.00 C ATOM 214 O TYR A 74 3.897 5.662 5.713 1.00 0.00 O ATOM 215 CB TYR A 74 1.837 3.628 6.783 1.00 0.00 C ATOM 216 CG TYR A 74 0.457 3.106 6.466 1.00 0.00 C ATOM 217 CD1 TYR A 74 -0.362 3.794 5.561 1.00 0.00 C ATOM 218 CD2 TYR A 74 -0.004 1.935 7.078 1.00 0.00 C ATOM 219 CE1 TYR A 74 -1.642 3.309 5.271 1.00 0.00 C ATOM 220 CE2 TYR A 74 -1.284 1.451 6.786 1.00 0.00 C ATOM 221 CZ TYR A 74 -2.103 2.137 5.884 1.00 0.00 C ATOM 222 OH TYR A 74 -3.366 1.660 5.598 1.00 0.00 O ATOM 0 H TYR A 74 2.765 1.477 5.865 1.00 0.00 H new ATOM 0 HA TYR A 74 2.133 3.978 4.687 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.291 3.026 7.570 1.00 0.00 H new ATOM 0 HB3 TYR A 74 1.772 4.649 7.159 1.00 0.00 H new ATOM 0 HD1 TYR A 74 -0.006 4.697 5.088 1.00 0.00 H new ATOM 0 HD2 TYR A 74 0.628 1.405 7.775 1.00 0.00 H new ATOM 0 HE1 TYR A 74 -2.275 3.839 4.574 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -1.640 0.547 7.258 1.00 0.00 H new ATOM 0 HH TYR A 74 -3.611 1.911 4.683 1.00 0.00 H new ATOM 232 N GLU A 75 5.085 3.832 5.950 1.00 0.00 N ATOM 233 CA GLU A 75 6.336 4.612 6.161 1.00 0.00 C ATOM 234 C GLU A 75 6.859 5.115 4.813 1.00 0.00 C ATOM 235 O GLU A 75 7.846 5.819 4.744 1.00 0.00 O ATOM 236 CB GLU A 75 7.390 3.705 6.803 1.00 0.00 C ATOM 237 CG GLU A 75 7.373 3.889 8.323 1.00 0.00 C ATOM 238 CD GLU A 75 8.291 5.051 8.707 1.00 0.00 C ATOM 239 OE1 GLU A 75 9.497 4.862 8.673 1.00 0.00 O ATOM 240 OE2 GLU A 75 7.774 6.108 9.027 1.00 0.00 O ATOM 0 H GLU A 75 5.195 2.819 5.985 1.00 0.00 H new ATOM 0 HA GLU A 75 6.131 5.462 6.812 1.00 0.00 H new ATOM 0 HB2 GLU A 75 7.190 2.664 6.551 1.00 0.00 H new ATOM 0 HB3 GLU A 75 8.378 3.944 6.409 1.00 0.00 H new ATOM 0 HG2 GLU A 75 6.357 4.086 8.665 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.703 2.974 8.814 1.00 0.00 H new ATOM 247 N LEU A 76 6.213 4.750 3.740 1.00 0.00 N ATOM 248 CA LEU A 76 6.685 5.198 2.397 1.00 0.00 C ATOM 249 C LEU A 76 5.956 6.488 1.985 1.00 0.00 C ATOM 250 O LEU A 76 4.836 6.722 2.391 1.00 0.00 O ATOM 251 CB LEU A 76 6.387 4.103 1.371 1.00 0.00 C ATOM 252 CG LEU A 76 7.116 2.820 1.768 1.00 0.00 C ATOM 253 CD1 LEU A 76 6.792 1.720 0.758 1.00 0.00 C ATOM 254 CD2 LEU A 76 8.626 3.074 1.779 1.00 0.00 C ATOM 0 H LEU A 76 5.380 4.162 3.734 1.00 0.00 H new ATOM 0 HA LEU A 76 7.757 5.391 2.439 1.00 0.00 H new ATOM 0 HB2 LEU A 76 5.313 3.922 1.318 1.00 0.00 H new ATOM 0 HB3 LEU A 76 6.706 4.423 0.379 1.00 0.00 H new ATOM 0 HG LEU A 76 6.793 2.509 2.762 1.00 0.00 H new ATOM 0 HD11 LEU A 76 7.311 0.804 1.039 1.00 0.00 H new ATOM 0 HD12 LEU A 76 5.717 1.540 0.748 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.117 2.031 -0.235 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.147 2.159 2.062 1.00 0.00 H new ATOM 0 HD22 LEU A 76 8.950 3.383 0.785 1.00 0.00 H new ATOM 0 HD23 LEU A 76 8.857 3.860 2.497 1.00 0.00 H new ATOM 266 N PRO A 77 6.575 7.315 1.167 1.00 0.00 N ATOM 267 CA PRO A 77 5.946 8.583 0.691 1.00 0.00 C ATOM 268 C PRO A 77 4.570 8.342 0.062 1.00 0.00 C ATOM 269 O PRO A 77 4.259 7.251 -0.373 1.00 0.00 O ATOM 270 CB PRO A 77 6.905 9.125 -0.371 1.00 0.00 C ATOM 271 CG PRO A 77 8.203 8.410 -0.188 1.00 0.00 C ATOM 272 CD PRO A 77 7.933 7.138 0.619 1.00 0.00 C ATOM 0 HA PRO A 77 5.788 9.272 1.521 1.00 0.00 H new ATOM 0 HB2 PRO A 77 6.508 8.955 -1.372 1.00 0.00 H new ATOM 0 HB3 PRO A 77 7.038 10.201 -0.259 1.00 0.00 H new ATOM 0 HG2 PRO A 77 8.641 8.162 -1.155 1.00 0.00 H new ATOM 0 HG3 PRO A 77 8.919 9.047 0.332 1.00 0.00 H new ATOM 0 HD2 PRO A 77 7.992 6.251 -0.011 1.00 0.00 H new ATOM 0 HD3 PRO A 77 8.667 7.012 1.415 1.00 0.00 H new ATOM 280 N GLU A 78 3.748 9.355 0.001 1.00 0.00 N ATOM 281 CA GLU A 78 2.399 9.189 -0.609 1.00 0.00 C ATOM 282 C GLU A 78 2.541 8.826 -2.090 1.00 0.00 C ATOM 283 O GLU A 78 1.896 7.920 -2.577 1.00 0.00 O ATOM 284 CB GLU A 78 1.606 10.493 -0.473 1.00 0.00 C ATOM 285 CG GLU A 78 2.437 11.666 -0.993 1.00 0.00 C ATOM 286 CD GLU A 78 1.727 12.982 -0.663 1.00 0.00 C ATOM 287 OE1 GLU A 78 0.821 13.343 -1.395 1.00 0.00 O ATOM 288 OE2 GLU A 78 2.101 13.605 0.317 1.00 0.00 O ATOM 0 H GLU A 78 3.954 10.292 0.348 1.00 0.00 H new ATOM 0 HA GLU A 78 1.869 8.389 -0.092 1.00 0.00 H new ATOM 0 HB2 GLU A 78 0.673 10.421 -1.032 1.00 0.00 H new ATOM 0 HB3 GLU A 78 1.340 10.659 0.571 1.00 0.00 H new ATOM 0 HG2 GLU A 78 3.428 11.652 -0.540 1.00 0.00 H new ATOM 0 HG3 GLU A 78 2.577 11.577 -2.070 1.00 0.00 H new ATOM 295 N ALA A 79 3.374 9.522 -2.816 1.00 0.00 N ATOM 296 CA ALA A 79 3.539 9.205 -4.265 1.00 0.00 C ATOM 297 C ALA A 79 3.923 7.731 -4.426 1.00 0.00 C ATOM 298 O ALA A 79 3.498 7.066 -5.352 1.00 0.00 O ATOM 299 CB ALA A 79 4.633 10.090 -4.864 1.00 0.00 C ATOM 0 H ALA A 79 3.945 10.293 -2.471 1.00 0.00 H new ATOM 0 HA ALA A 79 2.600 9.393 -4.785 1.00 0.00 H new ATOM 0 HB1 ALA A 79 4.751 9.856 -5.922 1.00 0.00 H new ATOM 0 HB2 ALA A 79 4.355 11.138 -4.753 1.00 0.00 H new ATOM 0 HB3 ALA A 79 5.574 9.907 -4.345 1.00 0.00 H new ATOM 305 N VAL A 80 4.701 7.208 -3.519 1.00 0.00 N ATOM 306 CA VAL A 80 5.090 5.771 -3.607 1.00 0.00 C ATOM 307 C VAL A 80 3.908 4.924 -3.134 1.00 0.00 C ATOM 308 O VAL A 80 3.639 3.858 -3.651 1.00 0.00 O ATOM 309 CB VAL A 80 6.302 5.509 -2.709 1.00 0.00 C ATOM 310 CG1 VAL A 80 6.725 4.046 -2.847 1.00 0.00 C ATOM 311 CG2 VAL A 80 7.461 6.411 -3.136 1.00 0.00 C ATOM 0 H VAL A 80 5.085 7.713 -2.720 1.00 0.00 H new ATOM 0 HA VAL A 80 5.350 5.514 -4.634 1.00 0.00 H new ATOM 0 HB VAL A 80 6.039 5.721 -1.673 1.00 0.00 H new ATOM 0 HG11 VAL A 80 7.588 3.855 -2.209 1.00 0.00 H new ATOM 0 HG12 VAL A 80 5.901 3.399 -2.546 1.00 0.00 H new ATOM 0 HG13 VAL A 80 6.988 3.840 -3.884 1.00 0.00 H new ATOM 0 HG21 VAL A 80 8.323 6.223 -2.496 1.00 0.00 H new ATOM 0 HG22 VAL A 80 7.725 6.198 -4.172 1.00 0.00 H new ATOM 0 HG23 VAL A 80 7.162 7.455 -3.045 1.00 0.00 H new ATOM 321 N GLN A 81 3.195 5.412 -2.160 1.00 0.00 N ATOM 322 CA GLN A 81 2.011 4.674 -1.640 1.00 0.00 C ATOM 323 C GLN A 81 0.970 4.539 -2.757 1.00 0.00 C ATOM 324 O GLN A 81 0.412 3.484 -2.979 1.00 0.00 O ATOM 325 CB GLN A 81 1.406 5.469 -0.479 1.00 0.00 C ATOM 326 CG GLN A 81 0.480 4.570 0.342 1.00 0.00 C ATOM 327 CD GLN A 81 1.112 4.297 1.707 1.00 0.00 C ATOM 328 OE1 GLN A 81 1.636 5.283 2.379 1.00 0.00 O flip ATOM 329 NE2 GLN A 81 1.131 3.175 2.167 1.00 0.00 N flip ATOM 0 H GLN A 81 3.384 6.301 -1.696 1.00 0.00 H new ATOM 0 HA GLN A 81 2.309 3.683 -1.298 1.00 0.00 H new ATOM 0 HB2 GLN A 81 2.200 5.864 0.155 1.00 0.00 H new ATOM 0 HB3 GLN A 81 0.850 6.324 -0.863 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -0.491 5.049 0.468 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.306 3.631 -0.184 1.00 0.00 H new ATOM 0 HE21 GLN A 81 0.721 2.402 1.643 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.557 3.005 3.078 1.00 0.00 H new ATOM 338 N LYS A 82 0.701 5.611 -3.451 1.00 0.00 N ATOM 339 CA LYS A 82 -0.308 5.573 -4.548 1.00 0.00 C ATOM 340 C LYS A 82 0.149 4.633 -5.666 1.00 0.00 C ATOM 341 O LYS A 82 -0.598 3.791 -6.118 1.00 0.00 O ATOM 342 CB LYS A 82 -0.483 6.981 -5.124 1.00 0.00 C ATOM 343 CG LYS A 82 -1.663 7.678 -4.441 1.00 0.00 C ATOM 344 CD LYS A 82 -1.331 7.915 -2.966 1.00 0.00 C ATOM 345 CE LYS A 82 -2.562 8.472 -2.247 1.00 0.00 C ATOM 346 NZ LYS A 82 -2.330 9.901 -1.896 1.00 0.00 N ATOM 0 H LYS A 82 1.141 6.519 -3.304 1.00 0.00 H new ATOM 0 HA LYS A 82 -1.252 5.210 -4.141 1.00 0.00 H new ATOM 0 HB2 LYS A 82 0.428 7.560 -4.976 1.00 0.00 H new ATOM 0 HB3 LYS A 82 -0.654 6.925 -6.199 1.00 0.00 H new ATOM 0 HG2 LYS A 82 -1.874 8.627 -4.934 1.00 0.00 H new ATOM 0 HG3 LYS A 82 -2.561 7.066 -4.529 1.00 0.00 H new ATOM 0 HD2 LYS A 82 -1.016 6.982 -2.499 1.00 0.00 H new ATOM 0 HD3 LYS A 82 -0.499 8.613 -2.878 1.00 0.00 H new ATOM 0 HE2 LYS A 82 -3.441 8.382 -2.886 1.00 0.00 H new ATOM 0 HE3 LYS A 82 -2.762 7.893 -1.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 -3.167 10.279 -1.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 -1.502 9.975 -1.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 -2.159 10.448 -2.764 1.00 0.00 H new ATOM 360 N GLU A 83 1.359 4.776 -6.131 1.00 0.00 N ATOM 361 CA GLU A 83 1.834 3.889 -7.232 1.00 0.00 C ATOM 362 C GLU A 83 1.771 2.426 -6.788 1.00 0.00 C ATOM 363 O GLU A 83 1.385 1.553 -7.545 1.00 0.00 O ATOM 364 CB GLU A 83 3.273 4.254 -7.607 1.00 0.00 C ATOM 365 CG GLU A 83 3.297 5.633 -8.271 1.00 0.00 C ATOM 366 CD GLU A 83 3.942 5.526 -9.654 1.00 0.00 C ATOM 367 OE1 GLU A 83 3.260 5.105 -10.574 1.00 0.00 O ATOM 368 OE2 GLU A 83 5.108 5.868 -9.770 1.00 0.00 O ATOM 0 H GLU A 83 2.036 5.463 -5.800 1.00 0.00 H new ATOM 0 HA GLU A 83 1.190 4.025 -8.101 1.00 0.00 H new ATOM 0 HB2 GLU A 83 3.902 4.257 -6.717 1.00 0.00 H new ATOM 0 HB3 GLU A 83 3.684 3.506 -8.285 1.00 0.00 H new ATOM 0 HG2 GLU A 83 2.283 6.022 -8.361 1.00 0.00 H new ATOM 0 HG3 GLU A 83 3.854 6.336 -7.652 1.00 0.00 H new ATOM 375 N LEU A 84 2.133 2.140 -5.569 1.00 0.00 N ATOM 376 CA LEU A 84 2.079 0.725 -5.103 1.00 0.00 C ATOM 377 C LEU A 84 0.615 0.323 -4.918 1.00 0.00 C ATOM 378 O LEU A 84 0.227 -0.792 -5.207 1.00 0.00 O ATOM 379 CB LEU A 84 2.841 0.584 -3.784 1.00 0.00 C ATOM 380 CG LEU A 84 4.320 0.906 -4.024 1.00 0.00 C ATOM 381 CD1 LEU A 84 5.063 0.982 -2.689 1.00 0.00 C ATOM 382 CD2 LEU A 84 4.952 -0.186 -4.893 1.00 0.00 C ATOM 0 H LEU A 84 2.461 2.817 -4.880 1.00 0.00 H new ATOM 0 HA LEU A 84 2.544 0.071 -5.841 1.00 0.00 H new ATOM 0 HB2 LEU A 84 2.426 1.259 -3.036 1.00 0.00 H new ATOM 0 HB3 LEU A 84 2.735 -0.428 -3.394 1.00 0.00 H new ATOM 0 HG LEU A 84 4.394 1.867 -4.533 1.00 0.00 H new ATOM 0 HD11 LEU A 84 6.113 1.211 -2.870 1.00 0.00 H new ATOM 0 HD12 LEU A 84 4.622 1.764 -2.071 1.00 0.00 H new ATOM 0 HD13 LEU A 84 4.984 0.025 -2.174 1.00 0.00 H new ATOM 0 HD21 LEU A 84 6.004 0.046 -5.062 1.00 0.00 H new ATOM 0 HD22 LEU A 84 4.869 -1.147 -4.386 1.00 0.00 H new ATOM 0 HD23 LEU A 84 4.433 -0.235 -5.850 1.00 0.00 H new ATOM 394 N LEU A 85 -0.202 1.226 -4.453 1.00 0.00 N ATOM 395 CA LEU A 85 -1.643 0.901 -4.269 1.00 0.00 C ATOM 396 C LEU A 85 -2.282 0.714 -5.649 1.00 0.00 C ATOM 397 O LEU A 85 -3.124 -0.142 -5.843 1.00 0.00 O ATOM 398 CB LEU A 85 -2.331 2.051 -3.528 1.00 0.00 C ATOM 399 CG LEU A 85 -1.909 2.038 -2.055 1.00 0.00 C ATOM 400 CD1 LEU A 85 -2.213 3.395 -1.419 1.00 0.00 C ATOM 401 CD2 LEU A 85 -2.685 0.952 -1.304 1.00 0.00 C ATOM 0 H LEU A 85 0.066 2.175 -4.192 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.753 -0.013 -3.686 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -2.063 3.004 -3.985 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -3.414 1.952 -3.608 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.840 1.834 -1.995 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -1.912 3.382 -0.372 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -1.663 4.175 -1.945 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -3.282 3.597 -1.486 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.382 0.946 -0.257 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -3.754 1.156 -1.371 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -2.473 -0.020 -1.749 1.00 0.00 H new ATOM 413 N ALA A 86 -1.882 1.502 -6.610 1.00 0.00 N ATOM 414 CA ALA A 86 -2.459 1.365 -7.976 1.00 0.00 C ATOM 415 C ALA A 86 -2.077 -0.002 -8.548 1.00 0.00 C ATOM 416 O ALA A 86 -2.814 -0.597 -9.309 1.00 0.00 O ATOM 417 CB ALA A 86 -1.904 2.470 -8.878 1.00 0.00 C ATOM 0 H ALA A 86 -1.180 2.235 -6.507 1.00 0.00 H new ATOM 0 HA ALA A 86 -3.544 1.451 -7.926 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -2.326 2.370 -9.878 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -2.171 3.444 -8.467 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -0.819 2.385 -8.932 1.00 0.00 H new ATOM 423 N GLU A 87 -0.933 -0.511 -8.175 1.00 0.00 N ATOM 424 CA GLU A 87 -0.510 -1.847 -8.686 1.00 0.00 C ATOM 425 C GLU A 87 -1.317 -2.936 -7.972 1.00 0.00 C ATOM 426 O GLU A 87 -1.730 -3.911 -8.572 1.00 0.00 O ATOM 427 CB GLU A 87 0.983 -2.056 -8.422 1.00 0.00 C ATOM 428 CG GLU A 87 1.470 -3.281 -9.196 1.00 0.00 C ATOM 429 CD GLU A 87 1.985 -2.846 -10.569 1.00 0.00 C ATOM 430 OE1 GLU A 87 1.174 -2.734 -11.475 1.00 0.00 O ATOM 431 OE2 GLU A 87 3.179 -2.632 -10.691 1.00 0.00 O ATOM 0 H GLU A 87 -0.274 -0.060 -7.540 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.691 -1.900 -9.760 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.544 -1.173 -8.727 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.159 -2.193 -7.355 1.00 0.00 H new ATOM 0 HG2 GLU A 87 2.262 -3.783 -8.641 1.00 0.00 H new ATOM 0 HG3 GLU A 87 0.657 -3.998 -9.311 1.00 0.00 H new ATOM 438 N TRP A 88 -1.565 -2.769 -6.703 1.00 0.00 N ATOM 439 CA TRP A 88 -2.367 -3.785 -5.965 1.00 0.00 C ATOM 440 C TRP A 88 -3.775 -3.814 -6.552 1.00 0.00 C ATOM 441 O TRP A 88 -4.436 -4.833 -6.571 1.00 0.00 O ATOM 442 CB TRP A 88 -2.455 -3.395 -4.490 1.00 0.00 C ATOM 443 CG TRP A 88 -1.083 -3.274 -3.904 1.00 0.00 C ATOM 444 CD1 TRP A 88 0.074 -3.621 -4.522 1.00 0.00 C ATOM 445 CD2 TRP A 88 -0.709 -2.775 -2.588 1.00 0.00 C ATOM 446 NE1 TRP A 88 1.130 -3.370 -3.660 1.00 0.00 N ATOM 447 CE2 TRP A 88 0.696 -2.847 -2.460 1.00 0.00 C ATOM 448 CE3 TRP A 88 -1.448 -2.272 -1.503 1.00 0.00 C ATOM 449 CZ2 TRP A 88 1.346 -2.434 -1.298 1.00 0.00 C ATOM 450 CZ3 TRP A 88 -0.798 -1.857 -0.331 1.00 0.00 C ATOM 451 CH2 TRP A 88 0.597 -1.938 -0.228 1.00 0.00 C ATOM 0 H TRP A 88 -1.248 -1.975 -6.146 1.00 0.00 H new ATOM 0 HA TRP A 88 -1.896 -4.764 -6.056 1.00 0.00 H new ATOM 0 HB2 TRP A 88 -2.987 -2.449 -4.388 1.00 0.00 H new ATOM 0 HB3 TRP A 88 -3.028 -4.143 -3.942 1.00 0.00 H new ATOM 0 HD1 TRP A 88 0.158 -4.026 -5.520 1.00 0.00 H new ATOM 0 HE1 TRP A 88 2.108 -3.550 -3.886 1.00 0.00 H new ATOM 0 HE3 TRP A 88 -2.524 -2.205 -1.572 1.00 0.00 H new ATOM 0 HZ2 TRP A 88 2.422 -2.497 -1.225 1.00 0.00 H new ATOM 0 HZ3 TRP A 88 -1.376 -1.473 0.496 1.00 0.00 H new ATOM 0 HH2 TRP A 88 1.092 -1.618 0.677 1.00 0.00 H new ATOM 462 N LYS A 89 -4.239 -2.690 -7.024 1.00 0.00 N ATOM 463 CA LYS A 89 -5.607 -2.627 -7.606 1.00 0.00 C ATOM 464 C LYS A 89 -5.615 -3.248 -9.003 1.00 0.00 C ATOM 465 O LYS A 89 -6.575 -3.879 -9.397 1.00 0.00 O ATOM 466 CB LYS A 89 -6.057 -1.169 -7.692 1.00 0.00 C ATOM 467 CG LYS A 89 -7.340 -1.080 -8.521 1.00 0.00 C ATOM 468 CD LYS A 89 -8.087 0.206 -8.162 1.00 0.00 C ATOM 469 CE LYS A 89 -9.108 0.528 -9.254 1.00 0.00 C ATOM 470 NZ LYS A 89 -8.443 1.298 -10.345 1.00 0.00 N ATOM 0 H LYS A 89 -3.726 -1.809 -7.031 1.00 0.00 H new ATOM 0 HA LYS A 89 -6.291 -3.185 -6.967 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -6.229 -0.771 -6.692 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.274 -0.562 -8.147 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.101 -1.090 -9.584 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -7.972 -1.947 -8.328 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -8.590 0.090 -7.202 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -7.382 1.030 -8.055 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -9.534 -0.393 -9.652 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -9.933 1.106 -8.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -9.137 1.517 -11.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -8.057 2.183 -9.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -7.671 0.731 -10.749 1.00 0.00 H new