USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=3 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 -32:sc= 0.619 USER MOD Single : A 66 SER OG : rot 180:sc= -0.0891 USER MOD Single : A 71 GLN : amide:sc= -2.95 X(o=-3,f=-3.1!) USER MOD Single : A 74 TYR OH : rot 30:sc= 0 USER MOD Single : A 81 GLN : amide:sc= -1.93 K(o=-1.9,f=-0.2) 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 -5.974 -3.868 1.175 1.00 0.00 N ATOM 43 CA THR A 63 -5.397 -5.243 1.145 1.00 0.00 C ATOM 44 C THR A 63 -3.895 -5.142 0.871 1.00 0.00 C ATOM 45 O THR A 63 -3.472 -4.661 -0.161 1.00 0.00 O ATOM 46 CB THR A 63 -6.065 -6.056 0.032 1.00 0.00 C ATOM 47 OG1 THR A 63 -6.367 -5.202 -1.063 1.00 0.00 O ATOM 48 CG2 THR A 63 -7.354 -6.686 0.561 1.00 0.00 C ATOM 0 HA THR A 63 -5.568 -5.737 2.102 1.00 0.00 H new ATOM 0 HB THR A 63 -5.387 -6.843 -0.298 1.00 0.00 H new ATOM 0 HG1 THR A 63 -6.574 -4.304 -0.730 1.00 0.00 H new ATOM 0 HG21 THR A 63 -7.828 -7.264 -0.232 1.00 0.00 H new ATOM 0 HG22 THR A 63 -7.121 -7.343 1.399 1.00 0.00 H new ATOM 0 HG23 THR A 63 -8.033 -5.901 0.893 1.00 0.00 H new ATOM 56 N PHE A 64 -3.084 -5.587 1.792 1.00 0.00 N ATOM 57 CA PHE A 64 -1.611 -5.506 1.583 1.00 0.00 C ATOM 58 C PHE A 64 -1.080 -6.864 1.093 1.00 0.00 C ATOM 59 O PHE A 64 -1.391 -7.888 1.668 1.00 0.00 O ATOM 60 CB PHE A 64 -0.926 -5.171 2.912 1.00 0.00 C ATOM 61 CG PHE A 64 -1.503 -3.899 3.487 1.00 0.00 C ATOM 62 CD1 PHE A 64 -1.012 -2.660 3.069 1.00 0.00 C ATOM 63 CD2 PHE A 64 -2.522 -3.963 4.443 1.00 0.00 C ATOM 64 CE1 PHE A 64 -1.537 -1.479 3.607 1.00 0.00 C ATOM 65 CE2 PHE A 64 -3.050 -2.784 4.982 1.00 0.00 C ATOM 66 CZ PHE A 64 -2.558 -1.541 4.564 1.00 0.00 C ATOM 0 H PHE A 64 -3.377 -6.002 2.677 1.00 0.00 H new ATOM 0 HA PHE A 64 -1.400 -4.734 0.843 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -1.061 -5.992 3.617 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.147 -5.056 2.758 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -0.226 -2.613 2.330 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -2.901 -4.922 4.765 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -1.155 -0.521 3.285 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -3.837 -2.833 5.720 1.00 0.00 H new ATOM 0 HZ PHE A 64 -2.966 -0.631 4.979 1.00 0.00 H new ATOM 76 N PRO A 65 -0.261 -6.886 0.064 1.00 0.00 N ATOM 77 CA PRO A 65 0.328 -8.154 -0.451 1.00 0.00 C ATOM 78 C PRO A 65 0.871 -9.036 0.679 1.00 0.00 C ATOM 79 O PRO A 65 1.147 -8.570 1.766 1.00 0.00 O ATOM 80 CB PRO A 65 1.487 -7.682 -1.326 1.00 0.00 C ATOM 81 CG PRO A 65 1.105 -6.321 -1.795 1.00 0.00 C ATOM 82 CD PRO A 65 0.179 -5.723 -0.732 1.00 0.00 C ATOM 0 HA PRO A 65 -0.412 -8.757 -0.977 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.419 -7.655 -0.761 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.643 -8.357 -2.167 1.00 0.00 H new ATOM 0 HG2 PRO A 65 1.989 -5.698 -1.931 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.601 -6.373 -2.760 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.702 -4.993 -0.114 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.668 -5.208 -1.186 1.00 0.00 H new ATOM 90 N SER A 66 1.021 -10.304 0.426 1.00 0.00 N ATOM 91 CA SER A 66 1.542 -11.225 1.475 1.00 0.00 C ATOM 92 C SER A 66 3.009 -10.908 1.781 1.00 0.00 C ATOM 93 O SER A 66 3.609 -11.524 2.638 1.00 0.00 O ATOM 94 CB SER A 66 1.432 -12.666 0.978 1.00 0.00 C ATOM 95 OG SER A 66 2.726 -13.255 0.955 1.00 0.00 O ATOM 0 H SER A 66 0.804 -10.746 -0.467 1.00 0.00 H new ATOM 0 HA SER A 66 0.955 -11.096 2.384 1.00 0.00 H new ATOM 0 HB2 SER A 66 0.771 -13.238 1.629 1.00 0.00 H new ATOM 0 HB3 SER A 66 0.993 -12.686 -0.019 1.00 0.00 H new ATOM 0 HG SER A 66 2.659 -14.180 0.638 1.00 0.00 H new ATOM 101 N ASP A 67 3.595 -9.964 1.087 1.00 0.00 N ATOM 102 CA ASP A 67 5.030 -9.633 1.348 1.00 0.00 C ATOM 103 C ASP A 67 5.176 -8.152 1.723 1.00 0.00 C ATOM 104 O ASP A 67 6.273 -7.634 1.789 1.00 0.00 O ATOM 105 CB ASP A 67 5.855 -9.924 0.092 1.00 0.00 C ATOM 106 CG ASP A 67 7.324 -10.103 0.477 1.00 0.00 C ATOM 107 OD1 ASP A 67 7.697 -9.643 1.544 1.00 0.00 O ATOM 108 OD2 ASP A 67 8.052 -10.696 -0.302 1.00 0.00 O ATOM 0 H ASP A 67 3.146 -9.412 0.356 1.00 0.00 H new ATOM 0 HA ASP A 67 5.389 -10.244 2.176 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.484 -10.824 -0.399 1.00 0.00 H new ATOM 0 HB3 ASP A 67 5.752 -9.106 -0.621 1.00 0.00 H new ATOM 113 N ILE A 68 4.087 -7.469 1.968 1.00 0.00 N ATOM 114 CA ILE A 68 4.178 -6.023 2.339 1.00 0.00 C ATOM 115 C ILE A 68 3.703 -5.812 3.778 1.00 0.00 C ATOM 116 O ILE A 68 2.621 -6.210 4.160 1.00 0.00 O ATOM 117 CB ILE A 68 3.304 -5.188 1.399 1.00 0.00 C ATOM 118 CG1 ILE A 68 3.955 -5.085 0.008 1.00 0.00 C ATOM 119 CG2 ILE A 68 3.111 -3.786 1.982 1.00 0.00 C ATOM 120 CD1 ILE A 68 5.356 -4.465 0.105 1.00 0.00 C ATOM 0 H ILE A 68 3.141 -7.848 1.928 1.00 0.00 H new ATOM 0 HA ILE A 68 5.218 -5.710 2.252 1.00 0.00 H new ATOM 0 HB ILE A 68 2.335 -5.677 1.297 1.00 0.00 H new ATOM 0 HG12 ILE A 68 4.021 -6.076 -0.441 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.329 -4.479 -0.647 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.489 -3.195 1.310 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.626 -3.860 2.955 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.081 -3.303 2.097 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.796 -4.403 -0.890 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.283 -3.465 0.533 1.00 0.00 H new ATOM 0 HD13 ILE A 68 5.986 -5.087 0.742 1.00 0.00 H new ATOM 132 N ASP A 69 4.516 -5.173 4.570 1.00 0.00 N ATOM 133 CA ASP A 69 4.139 -4.907 5.985 1.00 0.00 C ATOM 134 C ASP A 69 3.416 -3.550 6.057 1.00 0.00 C ATOM 135 O ASP A 69 3.816 -2.605 5.407 1.00 0.00 O ATOM 136 CB ASP A 69 5.407 -4.870 6.840 1.00 0.00 C ATOM 137 CG ASP A 69 5.041 -4.588 8.298 1.00 0.00 C ATOM 138 OD1 ASP A 69 4.513 -3.521 8.561 1.00 0.00 O ATOM 139 OD2 ASP A 69 5.298 -5.445 9.129 1.00 0.00 O ATOM 0 H ASP A 69 5.433 -4.821 4.295 1.00 0.00 H new ATOM 0 HA ASP A 69 3.479 -5.691 6.357 1.00 0.00 H new ATOM 0 HB2 ASP A 69 5.935 -5.821 6.765 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.084 -4.100 6.470 1.00 0.00 H new ATOM 144 N PRO A 70 2.352 -3.447 6.824 1.00 0.00 N ATOM 145 CA PRO A 70 1.578 -2.174 6.941 1.00 0.00 C ATOM 146 C PRO A 70 2.368 -1.049 7.624 1.00 0.00 C ATOM 147 O PRO A 70 2.273 0.101 7.245 1.00 0.00 O ATOM 148 CB PRO A 70 0.356 -2.551 7.784 1.00 0.00 C ATOM 149 CG PRO A 70 0.727 -3.801 8.509 1.00 0.00 C ATOM 150 CD PRO A 70 1.774 -4.516 7.656 1.00 0.00 C ATOM 0 HA PRO A 70 1.326 -1.782 5.956 1.00 0.00 H new ATOM 0 HB2 PRO A 70 0.104 -1.754 8.484 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -0.519 -2.710 7.154 1.00 0.00 H new ATOM 0 HG2 PRO A 70 1.126 -3.570 9.497 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -0.147 -4.435 8.658 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.533 -4.994 8.275 1.00 0.00 H new ATOM 0 HD3 PRO A 70 1.323 -5.297 7.044 1.00 0.00 H new ATOM 158 N GLN A 71 3.143 -1.367 8.624 1.00 0.00 N ATOM 159 CA GLN A 71 3.929 -0.309 9.323 1.00 0.00 C ATOM 160 C GLN A 71 5.103 0.133 8.445 1.00 0.00 C ATOM 161 O GLN A 71 5.487 1.286 8.454 1.00 0.00 O ATOM 162 CB GLN A 71 4.449 -0.857 10.652 1.00 0.00 C ATOM 163 CG GLN A 71 5.528 0.076 11.202 1.00 0.00 C ATOM 164 CD GLN A 71 5.052 1.527 11.105 1.00 0.00 C ATOM 165 OE1 GLN A 71 5.790 2.393 10.679 1.00 0.00 O ATOM 166 NE2 GLN A 71 3.842 1.832 11.486 1.00 0.00 N ATOM 0 H GLN A 71 3.267 -2.312 8.988 1.00 0.00 H new ATOM 0 HA GLN A 71 3.288 0.552 9.514 1.00 0.00 H new ATOM 0 HB2 GLN A 71 3.630 -0.945 11.366 1.00 0.00 H new ATOM 0 HB3 GLN A 71 4.857 -1.858 10.510 1.00 0.00 H new ATOM 0 HG2 GLN A 71 5.747 -0.177 12.239 1.00 0.00 H new ATOM 0 HG3 GLN A 71 6.454 -0.052 10.641 1.00 0.00 H new ATOM 0 HE21 GLN A 71 3.222 1.106 11.844 1.00 0.00 H new ATOM 0 HE22 GLN A 71 3.516 2.797 11.426 1.00 0.00 H new ATOM 175 N VAL A 72 5.670 -0.755 7.677 1.00 0.00 N ATOM 176 CA VAL A 72 6.806 -0.349 6.801 1.00 0.00 C ATOM 177 C VAL A 72 6.242 0.273 5.524 1.00 0.00 C ATOM 178 O VAL A 72 6.904 1.031 4.842 1.00 0.00 O ATOM 179 CB VAL A 72 7.654 -1.568 6.436 1.00 0.00 C ATOM 180 CG1 VAL A 72 8.924 -1.110 5.715 1.00 0.00 C ATOM 181 CG2 VAL A 72 8.043 -2.328 7.709 1.00 0.00 C ATOM 0 H VAL A 72 5.399 -1.737 7.617 1.00 0.00 H new ATOM 0 HA VAL A 72 7.432 0.370 7.329 1.00 0.00 H new ATOM 0 HB VAL A 72 7.077 -2.223 5.783 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.528 -1.979 5.455 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.653 -0.572 4.807 1.00 0.00 H new ATOM 0 HG13 VAL A 72 9.497 -0.452 6.369 1.00 0.00 H new ATOM 0 HG21 VAL A 72 8.647 -3.196 7.444 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.617 -1.672 8.363 1.00 0.00 H new ATOM 0 HG23 VAL A 72 7.142 -2.657 8.226 1.00 0.00 H new ATOM 191 N PHE A 73 5.019 -0.046 5.197 1.00 0.00 N ATOM 192 CA PHE A 73 4.392 0.511 3.968 1.00 0.00 C ATOM 193 C PHE A 73 3.990 1.969 4.203 1.00 0.00 C ATOM 194 O PHE A 73 4.389 2.857 3.475 1.00 0.00 O ATOM 195 CB PHE A 73 3.143 -0.310 3.640 1.00 0.00 C ATOM 196 CG PHE A 73 2.497 0.221 2.387 1.00 0.00 C ATOM 197 CD1 PHE A 73 3.079 -0.033 1.141 1.00 0.00 C ATOM 198 CD2 PHE A 73 1.313 0.963 2.470 1.00 0.00 C ATOM 199 CE1 PHE A 73 2.476 0.456 -0.022 1.00 0.00 C ATOM 200 CE2 PHE A 73 0.711 1.452 1.306 1.00 0.00 C ATOM 201 CZ PHE A 73 1.294 1.197 0.059 1.00 0.00 C ATOM 0 H PHE A 73 4.423 -0.675 5.735 1.00 0.00 H new ATOM 0 HA PHE A 73 5.102 0.466 3.142 1.00 0.00 H new ATOM 0 HB2 PHE A 73 3.411 -1.358 3.506 1.00 0.00 H new ATOM 0 HB3 PHE A 73 2.438 -0.265 4.470 1.00 0.00 H new ATOM 0 HD1 PHE A 73 3.992 -0.606 1.077 1.00 0.00 H new ATOM 0 HD2 PHE A 73 0.864 1.158 3.433 1.00 0.00 H new ATOM 0 HE1 PHE A 73 2.925 0.261 -0.985 1.00 0.00 H new ATOM 0 HE2 PHE A 73 -0.202 2.025 1.369 1.00 0.00 H new ATOM 0 HZ PHE A 73 0.830 1.573 -0.841 1.00 0.00 H new ATOM 211 N TYR A 74 3.197 2.223 5.207 1.00 0.00 N ATOM 212 CA TYR A 74 2.767 3.627 5.473 1.00 0.00 C ATOM 213 C TYR A 74 3.997 4.504 5.706 1.00 0.00 C ATOM 214 O TYR A 74 3.926 5.714 5.640 1.00 0.00 O ATOM 215 CB TYR A 74 1.858 3.676 6.705 1.00 0.00 C ATOM 216 CG TYR A 74 0.481 3.172 6.344 1.00 0.00 C ATOM 217 CD1 TYR A 74 -0.282 3.839 5.375 1.00 0.00 C ATOM 218 CD2 TYR A 74 -0.036 2.038 6.981 1.00 0.00 C ATOM 219 CE1 TYR A 74 -1.559 3.369 5.045 1.00 0.00 C ATOM 220 CE2 TYR A 74 -1.312 1.569 6.651 1.00 0.00 C ATOM 221 CZ TYR A 74 -2.073 2.234 5.683 1.00 0.00 C ATOM 222 OH TYR A 74 -3.333 1.771 5.355 1.00 0.00 O ATOM 0 H TYR A 74 2.829 1.524 5.852 1.00 0.00 H new ATOM 0 HA TYR A 74 2.214 3.998 4.610 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.280 3.067 7.504 1.00 0.00 H new ATOM 0 HB3 TYR A 74 1.795 4.697 7.081 1.00 0.00 H new ATOM 0 HD1 TYR A 74 0.115 4.715 4.883 1.00 0.00 H new ATOM 0 HD2 TYR A 74 0.551 1.524 7.728 1.00 0.00 H new ATOM 0 HE1 TYR A 74 -2.147 3.882 4.298 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -1.710 0.694 7.143 1.00 0.00 H new ATOM 0 HH TYR A 74 -3.528 1.989 4.420 1.00 0.00 H new ATOM 232 N GLU A 75 5.127 3.910 5.970 1.00 0.00 N ATOM 233 CA GLU A 75 6.355 4.718 6.197 1.00 0.00 C ATOM 234 C GLU A 75 6.918 5.176 4.849 1.00 0.00 C ATOM 235 O GLU A 75 7.896 5.895 4.785 1.00 0.00 O ATOM 236 CB GLU A 75 7.396 3.860 6.917 1.00 0.00 C ATOM 237 CG GLU A 75 8.430 4.765 7.588 1.00 0.00 C ATOM 238 CD GLU A 75 7.824 5.386 8.847 1.00 0.00 C ATOM 239 OE1 GLU A 75 6.710 5.024 9.187 1.00 0.00 O ATOM 240 OE2 GLU A 75 8.486 6.215 9.452 1.00 0.00 O ATOM 0 H GLU A 75 5.252 2.900 6.038 1.00 0.00 H new ATOM 0 HA GLU A 75 6.114 5.590 6.806 1.00 0.00 H new ATOM 0 HB2 GLU A 75 6.910 3.230 7.663 1.00 0.00 H new ATOM 0 HB3 GLU A 75 7.887 3.194 6.208 1.00 0.00 H new ATOM 0 HG2 GLU A 75 9.320 4.190 7.845 1.00 0.00 H new ATOM 0 HG3 GLU A 75 8.745 5.548 6.899 1.00 0.00 H new ATOM 247 N LEU A 76 6.312 4.758 3.771 1.00 0.00 N ATOM 248 CA LEU A 76 6.813 5.160 2.426 1.00 0.00 C ATOM 249 C LEU A 76 6.119 6.454 1.976 1.00 0.00 C ATOM 250 O LEU A 76 4.989 6.710 2.345 1.00 0.00 O ATOM 251 CB LEU A 76 6.494 4.049 1.424 1.00 0.00 C ATOM 252 CG LEU A 76 7.174 2.752 1.861 1.00 0.00 C ATOM 253 CD1 LEU A 76 6.763 1.616 0.923 1.00 0.00 C ATOM 254 CD2 LEU A 76 8.695 2.930 1.809 1.00 0.00 C ATOM 0 H LEU A 76 5.490 4.154 3.764 1.00 0.00 H new ATOM 0 HA LEU A 76 7.889 5.326 2.475 1.00 0.00 H new ATOM 0 HB2 LEU A 76 5.416 3.902 1.360 1.00 0.00 H new ATOM 0 HB3 LEU A 76 6.837 4.334 0.429 1.00 0.00 H new ATOM 0 HG LEU A 76 6.870 2.510 2.879 1.00 0.00 H new ATOM 0 HD11 LEU A 76 7.249 0.692 1.236 1.00 0.00 H new ATOM 0 HD12 LEU A 76 5.681 1.488 0.959 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.066 1.858 -0.096 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.180 2.005 2.121 1.00 0.00 H new ATOM 0 HD22 LEU A 76 8.998 3.174 0.791 1.00 0.00 H new ATOM 0 HD23 LEU A 76 8.990 3.738 2.479 1.00 0.00 H new ATOM 266 N PRO A 77 6.770 7.261 1.165 1.00 0.00 N ATOM 267 CA PRO A 77 6.166 8.527 0.657 1.00 0.00 C ATOM 268 C PRO A 77 4.803 8.283 0.003 1.00 0.00 C ATOM 269 O PRO A 77 4.493 7.188 -0.422 1.00 0.00 O ATOM 270 CB PRO A 77 7.156 9.041 -0.390 1.00 0.00 C ATOM 271 CG PRO A 77 8.449 8.342 -0.130 1.00 0.00 C ATOM 272 CD PRO A 77 8.142 7.067 0.659 1.00 0.00 C ATOM 0 HA PRO A 77 5.996 9.234 1.469 1.00 0.00 H new ATOM 0 HB2 PRO A 77 6.798 8.832 -1.398 1.00 0.00 H new ATOM 0 HB3 PRO A 77 7.277 10.122 -0.312 1.00 0.00 H new ATOM 0 HG2 PRO A 77 8.947 8.100 -1.069 1.00 0.00 H new ATOM 0 HG3 PRO A 77 9.125 8.986 0.433 1.00 0.00 H new ATOM 0 HD2 PRO A 77 8.209 6.183 0.025 1.00 0.00 H new ATOM 0 HD3 PRO A 77 8.849 6.927 1.476 1.00 0.00 H new ATOM 280 N GLU A 78 3.988 9.299 -0.083 1.00 0.00 N ATOM 281 CA GLU A 78 2.647 9.134 -0.709 1.00 0.00 C ATOM 282 C GLU A 78 2.802 8.725 -2.177 1.00 0.00 C ATOM 283 O GLU A 78 2.196 7.774 -2.629 1.00 0.00 O ATOM 284 CB GLU A 78 1.885 10.459 -0.628 1.00 0.00 C ATOM 285 CG GLU A 78 1.623 10.808 0.840 1.00 0.00 C ATOM 286 CD GLU A 78 0.131 11.073 1.042 1.00 0.00 C ATOM 287 OE1 GLU A 78 -0.405 11.903 0.326 1.00 0.00 O ATOM 288 OE2 GLU A 78 -0.451 10.440 1.907 1.00 0.00 O ATOM 0 H GLU A 78 4.195 10.239 0.255 1.00 0.00 H new ATOM 0 HA GLU A 78 2.096 8.358 -0.178 1.00 0.00 H new ATOM 0 HB2 GLU A 78 2.461 11.252 -1.104 1.00 0.00 H new ATOM 0 HB3 GLU A 78 0.942 10.382 -1.169 1.00 0.00 H new ATOM 0 HG2 GLU A 78 1.948 9.990 1.483 1.00 0.00 H new ATOM 0 HG3 GLU A 78 2.201 11.687 1.125 1.00 0.00 H new ATOM 295 N ALA A 79 3.603 9.432 -2.929 1.00 0.00 N ATOM 296 CA ALA A 79 3.781 9.071 -4.366 1.00 0.00 C ATOM 297 C ALA A 79 4.105 7.579 -4.477 1.00 0.00 C ATOM 298 O ALA A 79 3.687 6.908 -5.404 1.00 0.00 O ATOM 299 CB ALA A 79 4.922 9.893 -4.967 1.00 0.00 C ATOM 0 H ALA A 79 4.139 10.240 -2.613 1.00 0.00 H new ATOM 0 HA ALA A 79 2.862 9.285 -4.911 1.00 0.00 H new ATOM 0 HB1 ALA A 79 5.049 9.627 -6.016 1.00 0.00 H new ATOM 0 HB2 ALA A 79 4.687 10.954 -4.888 1.00 0.00 H new ATOM 0 HB3 ALA A 79 5.845 9.685 -4.426 1.00 0.00 H new ATOM 305 N VAL A 80 4.824 7.048 -3.527 1.00 0.00 N ATOM 306 CA VAL A 80 5.156 5.596 -3.563 1.00 0.00 C ATOM 307 C VAL A 80 3.931 4.808 -3.101 1.00 0.00 C ATOM 308 O VAL A 80 3.639 3.736 -3.592 1.00 0.00 O ATOM 309 CB VAL A 80 6.332 5.318 -2.625 1.00 0.00 C ATOM 310 CG1 VAL A 80 6.482 3.808 -2.429 1.00 0.00 C ATOM 311 CG2 VAL A 80 7.615 5.882 -3.238 1.00 0.00 C ATOM 0 H VAL A 80 5.197 7.558 -2.726 1.00 0.00 H new ATOM 0 HA VAL A 80 5.431 5.298 -4.575 1.00 0.00 H new ATOM 0 HB VAL A 80 6.149 5.793 -1.661 1.00 0.00 H new ATOM 0 HG11 VAL A 80 7.320 3.609 -1.761 1.00 0.00 H new ATOM 0 HG12 VAL A 80 5.567 3.405 -1.994 1.00 0.00 H new ATOM 0 HG13 VAL A 80 6.666 3.333 -3.392 1.00 0.00 H new ATOM 0 HG21 VAL A 80 8.454 5.685 -2.571 1.00 0.00 H new ATOM 0 HG22 VAL A 80 7.798 5.406 -4.201 1.00 0.00 H new ATOM 0 HG23 VAL A 80 7.509 6.958 -3.379 1.00 0.00 H new ATOM 321 N GLN A 81 3.207 5.350 -2.163 1.00 0.00 N ATOM 322 CA GLN A 81 1.986 4.668 -1.654 1.00 0.00 C ATOM 323 C GLN A 81 0.964 4.548 -2.788 1.00 0.00 C ATOM 324 O GLN A 81 0.436 3.487 -3.054 1.00 0.00 O ATOM 325 CB GLN A 81 1.390 5.502 -0.518 1.00 0.00 C ATOM 326 CG GLN A 81 0.227 4.747 0.129 1.00 0.00 C ATOM 327 CD GLN A 81 0.307 4.906 1.648 1.00 0.00 C ATOM 328 OE1 GLN A 81 -0.684 5.176 2.296 1.00 0.00 O ATOM 329 NE2 GLN A 81 1.456 4.750 2.246 1.00 0.00 N ATOM 0 H GLN A 81 3.412 6.247 -1.722 1.00 0.00 H new ATOM 0 HA GLN A 81 2.240 3.673 -1.288 1.00 0.00 H new ATOM 0 HB2 GLN A 81 2.156 5.716 0.228 1.00 0.00 H new ATOM 0 HB3 GLN A 81 1.043 6.461 -0.903 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -0.723 5.134 -0.240 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.268 3.692 -0.141 1.00 0.00 H new ATOM 0 HE21 GLN A 81 2.288 4.523 1.701 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.522 4.855 3.258 1.00 0.00 H new ATOM 338 N LYS A 82 0.678 5.636 -3.452 1.00 0.00 N ATOM 339 CA LYS A 82 -0.314 5.603 -4.564 1.00 0.00 C ATOM 340 C LYS A 82 0.150 4.636 -5.655 1.00 0.00 C ATOM 341 O LYS A 82 -0.599 3.795 -6.105 1.00 0.00 O ATOM 342 CB LYS A 82 -0.445 7.006 -5.164 1.00 0.00 C ATOM 343 CG LYS A 82 -1.547 7.783 -4.439 1.00 0.00 C ATOM 344 CD LYS A 82 -1.120 8.045 -2.992 1.00 0.00 C ATOM 345 CE LYS A 82 -2.012 9.131 -2.389 1.00 0.00 C ATOM 346 NZ LYS A 82 -2.179 8.885 -0.929 1.00 0.00 N ATOM 0 H LYS A 82 1.091 6.551 -3.270 1.00 0.00 H new ATOM 0 HA LYS A 82 -1.275 5.270 -4.173 1.00 0.00 H new ATOM 0 HB2 LYS A 82 0.503 7.537 -5.078 1.00 0.00 H new ATOM 0 HB3 LYS A 82 -0.676 6.936 -6.227 1.00 0.00 H new ATOM 0 HG2 LYS A 82 -1.737 8.727 -4.950 1.00 0.00 H new ATOM 0 HG3 LYS A 82 -2.478 7.217 -4.458 1.00 0.00 H new ATOM 0 HD2 LYS A 82 -1.197 7.129 -2.407 1.00 0.00 H new ATOM 0 HD3 LYS A 82 -0.076 8.357 -2.960 1.00 0.00 H new ATOM 0 HE2 LYS A 82 -1.569 10.113 -2.555 1.00 0.00 H new ATOM 0 HE3 LYS A 82 -2.984 9.133 -2.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 -2.786 9.624 -0.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 -2.620 7.954 -0.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 -1.248 8.905 -0.465 1.00 0.00 H new ATOM 360 N GLU A 83 1.372 4.754 -6.096 1.00 0.00 N ATOM 361 CA GLU A 83 1.860 3.842 -7.169 1.00 0.00 C ATOM 362 C GLU A 83 1.759 2.389 -6.697 1.00 0.00 C ATOM 363 O GLU A 83 1.415 1.502 -7.457 1.00 0.00 O ATOM 364 CB GLU A 83 3.316 4.172 -7.505 1.00 0.00 C ATOM 365 CG GLU A 83 3.368 5.425 -8.383 1.00 0.00 C ATOM 366 CD GLU A 83 3.731 5.029 -9.815 1.00 0.00 C ATOM 367 OE1 GLU A 83 3.324 3.957 -10.234 1.00 0.00 O ATOM 368 OE2 GLU A 83 4.411 5.802 -10.467 1.00 0.00 O ATOM 0 H GLU A 83 2.051 5.438 -5.762 1.00 0.00 H new ATOM 0 HA GLU A 83 1.246 3.976 -8.059 1.00 0.00 H new ATOM 0 HB2 GLU A 83 3.884 4.334 -6.589 1.00 0.00 H new ATOM 0 HB3 GLU A 83 3.780 3.333 -8.023 1.00 0.00 H new ATOM 0 HG2 GLU A 83 2.404 5.933 -8.368 1.00 0.00 H new ATOM 0 HG3 GLU A 83 4.104 6.127 -7.991 1.00 0.00 H new ATOM 375 N LEU A 84 2.047 2.131 -5.452 1.00 0.00 N ATOM 376 CA LEU A 84 1.961 0.730 -4.954 1.00 0.00 C ATOM 377 C LEU A 84 0.490 0.337 -4.794 1.00 0.00 C ATOM 378 O LEU A 84 0.108 -0.783 -5.070 1.00 0.00 O ATOM 379 CB LEU A 84 2.702 0.613 -3.620 1.00 0.00 C ATOM 380 CG LEU A 84 4.208 0.755 -3.870 1.00 0.00 C ATOM 381 CD1 LEU A 84 4.960 0.794 -2.537 1.00 0.00 C ATOM 382 CD2 LEU A 84 4.707 -0.436 -4.694 1.00 0.00 C ATOM 0 H LEU A 84 2.336 2.824 -4.762 1.00 0.00 H new ATOM 0 HA LEU A 84 2.428 0.053 -5.669 1.00 0.00 H new ATOM 0 HB2 LEU A 84 2.361 1.385 -2.931 1.00 0.00 H new ATOM 0 HB3 LEU A 84 2.487 -0.348 -3.153 1.00 0.00 H new ATOM 0 HG LEU A 84 4.389 1.682 -4.414 1.00 0.00 H new ATOM 0 HD11 LEU A 84 6.029 0.895 -2.725 1.00 0.00 H new ATOM 0 HD12 LEU A 84 4.613 1.643 -1.948 1.00 0.00 H new ATOM 0 HD13 LEU A 84 4.774 -0.129 -1.987 1.00 0.00 H new ATOM 0 HD21 LEU A 84 5.778 -0.333 -4.871 1.00 0.00 H new ATOM 0 HD22 LEU A 84 4.516 -1.361 -4.149 1.00 0.00 H new ATOM 0 HD23 LEU A 84 4.183 -0.463 -5.649 1.00 0.00 H new ATOM 394 N LEU A 85 -0.346 1.247 -4.371 1.00 0.00 N ATOM 395 CA LEU A 85 -1.790 0.907 -4.224 1.00 0.00 C ATOM 396 C LEU A 85 -2.390 0.722 -5.618 1.00 0.00 C ATOM 397 O LEU A 85 -3.200 -0.156 -5.845 1.00 0.00 O ATOM 398 CB LEU A 85 -2.526 2.036 -3.495 1.00 0.00 C ATOM 399 CG LEU A 85 -2.201 1.983 -2.000 1.00 0.00 C ATOM 400 CD1 LEU A 85 -2.595 3.310 -1.347 1.00 0.00 C ATOM 401 CD2 LEU A 85 -2.979 0.842 -1.336 1.00 0.00 C ATOM 0 H LEU A 85 -0.094 2.204 -4.123 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.894 -0.010 -3.643 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -2.231 3.001 -3.907 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -3.601 1.940 -3.647 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.132 1.811 -1.872 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.364 3.274 -0.282 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -2.038 4.124 -1.812 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -3.663 3.478 -1.481 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.742 0.811 -0.272 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -4.049 1.008 -1.465 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -2.700 -0.105 -1.798 1.00 0.00 H new ATOM 413 N ALA A 86 -1.991 1.535 -6.557 1.00 0.00 N ATOM 414 CA ALA A 86 -2.527 1.399 -7.939 1.00 0.00 C ATOM 415 C ALA A 86 -2.109 0.037 -8.495 1.00 0.00 C ATOM 416 O ALA A 86 -2.830 -0.588 -9.245 1.00 0.00 O ATOM 417 CB ALA A 86 -1.959 2.514 -8.820 1.00 0.00 C ATOM 0 H ALA A 86 -1.316 2.288 -6.426 1.00 0.00 H new ATOM 0 HA ALA A 86 -3.614 1.475 -7.927 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -2.352 2.414 -9.832 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -2.248 3.483 -8.413 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -0.872 2.441 -8.844 1.00 0.00 H new ATOM 423 N GLU A 87 -0.954 -0.437 -8.111 1.00 0.00 N ATOM 424 CA GLU A 87 -0.501 -1.772 -8.595 1.00 0.00 C ATOM 425 C GLU A 87 -1.294 -2.849 -7.852 1.00 0.00 C ATOM 426 O GLU A 87 -1.635 -3.879 -8.404 1.00 0.00 O ATOM 427 CB GLU A 87 0.994 -1.943 -8.318 1.00 0.00 C ATOM 428 CG GLU A 87 1.451 -3.318 -8.808 1.00 0.00 C ATOM 429 CD GLU A 87 2.975 -3.414 -8.712 1.00 0.00 C ATOM 430 OE1 GLU A 87 3.641 -2.690 -9.435 1.00 0.00 O ATOM 431 OE2 GLU A 87 3.452 -4.208 -7.919 1.00 0.00 O ATOM 0 H GLU A 87 -0.307 0.041 -7.485 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.669 -1.859 -9.669 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.560 -1.159 -8.822 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.191 -1.842 -7.251 1.00 0.00 H new ATOM 0 HG2 GLU A 87 0.988 -4.102 -8.208 1.00 0.00 H new ATOM 0 HG3 GLU A 87 1.130 -3.474 -9.838 1.00 0.00 H new ATOM 438 N TRP A 88 -1.614 -2.604 -6.611 1.00 0.00 N ATOM 439 CA TRP A 88 -2.410 -3.595 -5.836 1.00 0.00 C ATOM 440 C TRP A 88 -3.822 -3.637 -6.416 1.00 0.00 C ATOM 441 O TRP A 88 -4.474 -4.660 -6.427 1.00 0.00 O ATOM 442 CB TRP A 88 -2.487 -3.160 -4.373 1.00 0.00 C ATOM 443 CG TRP A 88 -1.113 -3.071 -3.788 1.00 0.00 C ATOM 444 CD1 TRP A 88 0.038 -3.406 -4.423 1.00 0.00 C ATOM 445 CD2 TRP A 88 -0.729 -2.620 -2.459 1.00 0.00 C ATOM 446 NE1 TRP A 88 1.099 -3.190 -3.561 1.00 0.00 N ATOM 447 CE2 TRP A 88 0.677 -2.706 -2.341 1.00 0.00 C ATOM 448 CE3 TRP A 88 -1.457 -2.149 -1.352 1.00 0.00 C ATOM 449 CZ2 TRP A 88 1.338 -2.338 -1.171 1.00 0.00 C ATOM 450 CZ3 TRP A 88 -0.795 -1.777 -0.170 1.00 0.00 C ATOM 451 CH2 TRP A 88 0.601 -1.873 -0.081 1.00 0.00 C ATOM 0 H TRP A 88 -1.358 -1.759 -6.100 1.00 0.00 H new ATOM 0 HA TRP A 88 -1.941 -4.577 -5.897 1.00 0.00 H new ATOM 0 HB2 TRP A 88 -2.985 -2.193 -4.299 1.00 0.00 H new ATOM 0 HB3 TRP A 88 -3.087 -3.872 -3.805 1.00 0.00 H new ATOM 0 HD1 TRP A 88 0.114 -3.779 -5.434 1.00 0.00 H new ATOM 0 HE1 TRP A 88 2.075 -3.367 -3.799 1.00 0.00 H new ATOM 0 HE3 TRP A 88 -2.533 -2.073 -1.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 88 2.414 -2.412 -1.108 1.00 0.00 H new ATOM 0 HZ3 TRP A 88 -1.364 -1.415 0.674 1.00 0.00 H new ATOM 0 HH2 TRP A 88 1.105 -1.587 0.830 1.00 0.00 H new ATOM 462 N LYS A 89 -4.293 -2.518 -6.895 1.00 0.00 N ATOM 463 CA LYS A 89 -5.661 -2.468 -7.479 1.00 0.00 C ATOM 464 C LYS A 89 -5.664 -3.181 -8.832 1.00 0.00 C ATOM 465 O LYS A 89 -6.611 -3.857 -9.181 1.00 0.00 O ATOM 466 CB LYS A 89 -6.085 -1.007 -7.662 1.00 0.00 C ATOM 467 CG LYS A 89 -7.326 -0.938 -8.556 1.00 0.00 C ATOM 468 CD LYS A 89 -6.909 -0.582 -9.986 1.00 0.00 C ATOM 469 CE LYS A 89 -6.770 0.936 -10.114 1.00 0.00 C ATOM 470 NZ LYS A 89 -6.286 1.278 -11.481 1.00 0.00 N ATOM 0 H LYS A 89 -3.786 -1.633 -6.906 1.00 0.00 H new ATOM 0 HA LYS A 89 -6.363 -2.965 -6.809 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -6.298 -0.556 -6.693 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.271 -0.435 -8.108 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.848 -1.895 -8.546 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -8.022 -0.192 -8.173 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -5.964 -1.066 -10.232 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -7.650 -0.951 -10.695 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -7.730 1.417 -9.926 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -6.073 1.312 -9.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -6.192 2.310 -11.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -5.361 0.831 -11.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -6.967 0.932 -12.187 1.00 0.00 H new