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 34:sc= 0.538 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN : amide:sc= -0.0905 K(o=-0.09,f=-0.6) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 GLN :FLIP amide:sc= -0.111 F(o=-1.2,f=-0.11) USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 LYS NZ :NH3+ -157:sc= -0.021 (180deg=-0.216) USER MOD ----------------------------------------------------------------- ATOM 42 N THR A 63 -5.859 -3.692 1.465 1.00 0.00 N ATOM 43 CA THR A 63 -5.328 -5.080 1.358 1.00 0.00 C ATOM 44 C THR A 63 -3.839 -5.024 1.013 1.00 0.00 C ATOM 45 O THR A 63 -3.453 -4.572 -0.047 1.00 0.00 O ATOM 46 CB THR A 63 -6.078 -5.830 0.255 1.00 0.00 C ATOM 47 OG1 THR A 63 -6.027 -5.076 -0.948 1.00 0.00 O ATOM 48 CG2 THR A 63 -7.536 -6.030 0.672 1.00 0.00 C ATOM 0 HA THR A 63 -5.466 -5.599 2.307 1.00 0.00 H new ATOM 0 HB THR A 63 -5.612 -6.802 0.095 1.00 0.00 H new ATOM 0 HG1 THR A 63 -5.174 -4.596 -0.997 1.00 0.00 H new ATOM 0 HG21 THR A 63 -8.069 -6.564 -0.114 1.00 0.00 H new ATOM 0 HG22 THR A 63 -7.574 -6.609 1.595 1.00 0.00 H new ATOM 0 HG23 THR A 63 -8.005 -5.059 0.833 1.00 0.00 H new ATOM 56 N PHE A 64 -2.999 -5.478 1.903 1.00 0.00 N ATOM 57 CA PHE A 64 -1.534 -5.451 1.632 1.00 0.00 C ATOM 58 C PHE A 64 -1.079 -6.838 1.150 1.00 0.00 C ATOM 59 O PHE A 64 -1.453 -7.842 1.725 1.00 0.00 O ATOM 60 CB PHE A 64 -0.785 -5.112 2.925 1.00 0.00 C ATOM 61 CG PHE A 64 -1.323 -3.831 3.514 1.00 0.00 C ATOM 62 CD1 PHE A 64 -1.023 -2.606 2.910 1.00 0.00 C ATOM 63 CD2 PHE A 64 -2.114 -3.867 4.669 1.00 0.00 C ATOM 64 CE1 PHE A 64 -1.514 -1.415 3.459 1.00 0.00 C ATOM 65 CE2 PHE A 64 -2.606 -2.678 5.217 1.00 0.00 C ATOM 66 CZ PHE A 64 -2.306 -1.451 4.613 1.00 0.00 C ATOM 0 H PHE A 64 -3.265 -5.867 2.808 1.00 0.00 H new ATOM 0 HA PHE A 64 -1.322 -4.702 0.869 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.895 -5.926 3.642 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.281 -5.008 2.721 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -0.412 -2.578 2.020 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -2.344 -4.813 5.137 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -1.282 -0.469 2.992 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -3.218 -2.706 6.107 1.00 0.00 H new ATOM 0 HZ PHE A 64 -2.685 -0.533 5.037 1.00 0.00 H new ATOM 76 N PRO A 65 -0.260 -6.911 0.123 1.00 0.00 N ATOM 77 CA PRO A 65 0.249 -8.214 -0.389 1.00 0.00 C ATOM 78 C PRO A 65 0.758 -9.124 0.735 1.00 0.00 C ATOM 79 O PRO A 65 1.150 -8.670 1.791 1.00 0.00 O ATOM 80 CB PRO A 65 1.422 -7.819 -1.284 1.00 0.00 C ATOM 81 CG PRO A 65 1.145 -6.425 -1.731 1.00 0.00 C ATOM 82 CD PRO A 65 0.257 -5.777 -0.669 1.00 0.00 C ATOM 0 HA PRO A 65 -0.536 -8.773 -0.897 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.365 -7.874 -0.739 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.507 -8.493 -2.137 1.00 0.00 H new ATOM 0 HG2 PRO A 65 2.074 -5.867 -1.848 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.648 -6.424 -2.701 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.824 -5.084 -0.047 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.554 -5.208 -1.123 1.00 0.00 H new ATOM 90 N SER A 66 0.764 -10.405 0.503 1.00 0.00 N ATOM 91 CA SER A 66 1.254 -11.363 1.535 1.00 0.00 C ATOM 92 C SER A 66 2.728 -11.084 1.852 1.00 0.00 C ATOM 93 O SER A 66 3.323 -11.752 2.675 1.00 0.00 O ATOM 94 CB SER A 66 1.116 -12.790 1.001 1.00 0.00 C ATOM 95 OG SER A 66 -0.136 -13.326 1.412 1.00 0.00 O ATOM 0 H SER A 66 0.447 -10.835 -0.366 1.00 0.00 H new ATOM 0 HA SER A 66 0.663 -11.245 2.444 1.00 0.00 H new ATOM 0 HB2 SER A 66 1.186 -12.792 -0.087 1.00 0.00 H new ATOM 0 HB3 SER A 66 1.931 -13.411 1.374 1.00 0.00 H new ATOM 0 HG SER A 66 -0.229 -14.240 1.070 1.00 0.00 H new ATOM 101 N ASP A 67 3.326 -10.119 1.200 1.00 0.00 N ATOM 102 CA ASP A 67 4.768 -9.824 1.464 1.00 0.00 C ATOM 103 C ASP A 67 4.963 -8.354 1.857 1.00 0.00 C ATOM 104 O ASP A 67 6.071 -7.856 1.855 1.00 0.00 O ATOM 105 CB ASP A 67 5.578 -10.119 0.202 1.00 0.00 C ATOM 106 CG ASP A 67 6.430 -11.370 0.424 1.00 0.00 C ATOM 107 OD1 ASP A 67 5.904 -12.335 0.955 1.00 0.00 O ATOM 108 OD2 ASP A 67 7.594 -11.342 0.061 1.00 0.00 O ATOM 0 H ASP A 67 2.881 -9.525 0.500 1.00 0.00 H new ATOM 0 HA ASP A 67 5.107 -10.451 2.288 1.00 0.00 H new ATOM 0 HB2 ASP A 67 4.909 -10.267 -0.646 1.00 0.00 H new ATOM 0 HB3 ASP A 67 6.216 -9.269 -0.040 1.00 0.00 H new ATOM 113 N ILE A 68 3.909 -7.652 2.188 1.00 0.00 N ATOM 114 CA ILE A 68 4.060 -6.213 2.570 1.00 0.00 C ATOM 115 C ILE A 68 3.679 -5.985 4.033 1.00 0.00 C ATOM 116 O ILE A 68 2.603 -6.330 4.477 1.00 0.00 O ATOM 117 CB ILE A 68 3.160 -5.341 1.692 1.00 0.00 C ATOM 118 CG1 ILE A 68 3.743 -5.220 0.274 1.00 0.00 C ATOM 119 CG2 ILE A 68 3.025 -3.950 2.316 1.00 0.00 C ATOM 120 CD1 ILE A 68 5.154 -4.615 0.313 1.00 0.00 C ATOM 0 H ILE A 68 2.954 -8.010 2.211 1.00 0.00 H new ATOM 0 HA ILE A 68 5.106 -5.943 2.427 1.00 0.00 H new ATOM 0 HB ILE A 68 2.177 -5.808 1.625 1.00 0.00 H new ATOM 0 HG12 ILE A 68 3.777 -6.203 -0.195 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.092 -4.597 -0.339 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.384 -3.331 1.689 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.585 -4.038 3.310 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.010 -3.489 2.394 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.546 -4.539 -0.701 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.112 -3.622 0.761 1.00 0.00 H new ATOM 0 HD13 ILE A 68 5.807 -5.254 0.907 1.00 0.00 H new ATOM 132 N ASP A 69 4.563 -5.374 4.769 1.00 0.00 N ATOM 133 CA ASP A 69 4.278 -5.075 6.199 1.00 0.00 C ATOM 134 C ASP A 69 3.540 -3.724 6.268 1.00 0.00 C ATOM 135 O ASP A 69 3.885 -2.801 5.558 1.00 0.00 O ATOM 136 CB ASP A 69 5.597 -4.996 6.974 1.00 0.00 C ATOM 137 CG ASP A 69 5.314 -4.729 8.453 1.00 0.00 C ATOM 138 OD1 ASP A 69 4.821 -3.655 8.755 1.00 0.00 O ATOM 139 OD2 ASP A 69 5.595 -5.602 9.257 1.00 0.00 O ATOM 0 H ASP A 69 5.478 -5.067 4.439 1.00 0.00 H new ATOM 0 HA ASP A 69 3.661 -5.858 6.640 1.00 0.00 H new ATOM 0 HB2 ASP A 69 6.151 -5.928 6.863 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.223 -4.203 6.565 1.00 0.00 H new ATOM 144 N PRO A 70 2.521 -3.606 7.089 1.00 0.00 N ATOM 145 CA PRO A 70 1.727 -2.341 7.203 1.00 0.00 C ATOM 146 C PRO A 70 2.527 -1.171 7.790 1.00 0.00 C ATOM 147 O PRO A 70 2.383 -0.041 7.367 1.00 0.00 O ATOM 148 CB PRO A 70 0.564 -2.710 8.129 1.00 0.00 C ATOM 149 CG PRO A 70 1.020 -3.908 8.891 1.00 0.00 C ATOM 150 CD PRO A 70 2.010 -4.649 7.995 1.00 0.00 C ATOM 0 HA PRO A 70 1.411 -1.993 6.220 1.00 0.00 H new ATOM 0 HB2 PRO A 70 0.322 -1.887 8.801 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -0.338 -2.929 7.557 1.00 0.00 H new ATOM 0 HG2 PRO A 70 1.492 -3.614 9.828 1.00 0.00 H new ATOM 0 HG3 PRO A 70 0.176 -4.548 9.147 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.813 -5.101 8.577 1.00 0.00 H new ATOM 0 HD3 PRO A 70 1.524 -5.454 7.443 1.00 0.00 H new ATOM 158 N GLN A 71 3.369 -1.427 8.752 1.00 0.00 N ATOM 159 CA GLN A 71 4.168 -0.324 9.350 1.00 0.00 C ATOM 160 C GLN A 71 5.294 0.072 8.394 1.00 0.00 C ATOM 161 O GLN A 71 5.744 1.200 8.390 1.00 0.00 O ATOM 162 CB GLN A 71 4.753 -0.789 10.684 1.00 0.00 C ATOM 163 CG GLN A 71 5.323 0.410 11.437 1.00 0.00 C ATOM 164 CD GLN A 71 4.202 1.101 12.219 1.00 0.00 C ATOM 165 OE1 GLN A 71 3.426 0.452 12.891 1.00 0.00 O ATOM 166 NE2 GLN A 71 4.087 2.399 12.158 1.00 0.00 N ATOM 0 H GLN A 71 3.538 -2.351 9.149 1.00 0.00 H new ATOM 0 HA GLN A 71 3.528 0.542 9.520 1.00 0.00 H new ATOM 0 HB2 GLN A 71 3.981 -1.274 11.282 1.00 0.00 H new ATOM 0 HB3 GLN A 71 5.535 -1.529 10.512 1.00 0.00 H new ATOM 0 HG2 GLN A 71 6.109 0.085 12.118 1.00 0.00 H new ATOM 0 HG3 GLN A 71 5.778 1.110 10.736 1.00 0.00 H new ATOM 0 HE21 GLN A 71 4.739 2.943 11.593 1.00 0.00 H new ATOM 0 HE22 GLN A 71 3.345 2.870 12.675 1.00 0.00 H new ATOM 175 N VAL A 72 5.752 -0.833 7.578 1.00 0.00 N ATOM 176 CA VAL A 72 6.842 -0.482 6.627 1.00 0.00 C ATOM 177 C VAL A 72 6.237 0.180 5.388 1.00 0.00 C ATOM 178 O VAL A 72 6.901 0.900 4.669 1.00 0.00 O ATOM 179 CB VAL A 72 7.597 -1.746 6.212 1.00 0.00 C ATOM 180 CG1 VAL A 72 8.883 -1.353 5.484 1.00 0.00 C ATOM 181 CG2 VAL A 72 7.949 -2.568 7.456 1.00 0.00 C ATOM 0 H VAL A 72 5.421 -1.797 7.528 1.00 0.00 H new ATOM 0 HA VAL A 72 7.535 0.206 7.111 1.00 0.00 H new ATOM 0 HB VAL A 72 6.968 -2.342 5.550 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.423 -2.252 5.187 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.635 -0.769 4.597 1.00 0.00 H new ATOM 0 HG13 VAL A 72 9.509 -0.757 6.148 1.00 0.00 H new ATOM 0 HG21 VAL A 72 8.487 -3.468 7.157 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.577 -1.973 8.119 1.00 0.00 H new ATOM 0 HG23 VAL A 72 7.034 -2.849 7.978 1.00 0.00 H new ATOM 191 N PHE A 73 4.979 -0.064 5.130 1.00 0.00 N ATOM 192 CA PHE A 73 4.319 0.538 3.935 1.00 0.00 C ATOM 193 C PHE A 73 3.952 1.999 4.216 1.00 0.00 C ATOM 194 O PHE A 73 4.327 2.894 3.482 1.00 0.00 O ATOM 195 CB PHE A 73 3.048 -0.255 3.625 1.00 0.00 C ATOM 196 CG PHE A 73 2.435 0.234 2.336 1.00 0.00 C ATOM 197 CD1 PHE A 73 3.065 -0.028 1.115 1.00 0.00 C ATOM 198 CD2 PHE A 73 1.230 0.947 2.363 1.00 0.00 C ATOM 199 CE1 PHE A 73 2.492 0.422 -0.080 1.00 0.00 C ATOM 200 CE2 PHE A 73 0.656 1.396 1.168 1.00 0.00 C ATOM 201 CZ PHE A 73 1.287 1.133 -0.054 1.00 0.00 C ATOM 0 H PHE A 73 4.377 -0.658 5.700 1.00 0.00 H new ATOM 0 HA PHE A 73 5.001 0.504 3.086 1.00 0.00 H new ATOM 0 HB2 PHE A 73 3.282 -1.317 3.546 1.00 0.00 H new ATOM 0 HB3 PHE A 73 2.334 -0.146 4.441 1.00 0.00 H new ATOM 0 HD1 PHE A 73 3.994 -0.578 1.094 1.00 0.00 H new ATOM 0 HD2 PHE A 73 0.744 1.150 3.306 1.00 0.00 H new ATOM 0 HE1 PHE A 73 2.980 0.221 -1.022 1.00 0.00 H new ATOM 0 HE2 PHE A 73 -0.274 1.945 1.188 1.00 0.00 H new ATOM 0 HZ PHE A 73 0.844 1.479 -0.976 1.00 0.00 H new ATOM 211 N TYR A 74 3.210 2.250 5.259 1.00 0.00 N ATOM 212 CA TYR A 74 2.816 3.658 5.557 1.00 0.00 C ATOM 213 C TYR A 74 4.069 4.513 5.747 1.00 0.00 C ATOM 214 O TYR A 74 4.018 5.724 5.665 1.00 0.00 O ATOM 215 CB TYR A 74 1.964 3.715 6.826 1.00 0.00 C ATOM 216 CG TYR A 74 0.563 3.242 6.529 1.00 0.00 C ATOM 217 CD1 TYR A 74 -0.233 3.927 5.600 1.00 0.00 C ATOM 218 CD2 TYR A 74 0.056 2.118 7.190 1.00 0.00 C ATOM 219 CE1 TYR A 74 -1.535 3.485 5.336 1.00 0.00 C ATOM 220 CE2 TYR A 74 -1.246 1.678 6.927 1.00 0.00 C ATOM 221 CZ TYR A 74 -2.041 2.361 6.000 1.00 0.00 C ATOM 222 OH TYR A 74 -3.325 1.928 5.741 1.00 0.00 O ATOM 0 H TYR A 74 2.862 1.549 5.913 1.00 0.00 H new ATOM 0 HA TYR A 74 2.232 4.043 4.721 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.410 3.092 7.602 1.00 0.00 H new ATOM 0 HB3 TYR A 74 1.938 4.734 7.211 1.00 0.00 H new ATOM 0 HD1 TYR A 74 0.158 4.794 5.089 1.00 0.00 H new ATOM 0 HD2 TYR A 74 0.670 1.589 7.904 1.00 0.00 H new ATOM 0 HE1 TYR A 74 -2.149 4.011 4.620 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -1.637 0.811 7.439 1.00 0.00 H new ATOM 0 HH TYR A 74 -3.519 1.136 6.284 1.00 0.00 H new ATOM 232 N GLU A 75 5.196 3.905 5.986 1.00 0.00 N ATOM 233 CA GLU A 75 6.443 4.702 6.163 1.00 0.00 C ATOM 234 C GLU A 75 6.952 5.151 4.792 1.00 0.00 C ATOM 235 O GLU A 75 7.944 5.845 4.684 1.00 0.00 O ATOM 236 CB GLU A 75 7.507 3.837 6.844 1.00 0.00 C ATOM 237 CG GLU A 75 7.732 4.335 8.274 1.00 0.00 C ATOM 238 CD GLU A 75 8.882 3.553 8.913 1.00 0.00 C ATOM 239 OE1 GLU A 75 9.940 3.494 8.308 1.00 0.00 O ATOM 240 OE2 GLU A 75 8.685 3.027 9.996 1.00 0.00 O ATOM 0 H GLU A 75 5.309 2.894 6.066 1.00 0.00 H new ATOM 0 HA GLU A 75 6.236 5.576 6.781 1.00 0.00 H new ATOM 0 HB2 GLU A 75 7.190 2.794 6.857 1.00 0.00 H new ATOM 0 HB3 GLU A 75 8.440 3.880 6.282 1.00 0.00 H new ATOM 0 HG2 GLU A 75 7.962 5.400 8.267 1.00 0.00 H new ATOM 0 HG3 GLU A 75 6.822 4.209 8.861 1.00 0.00 H new ATOM 247 N LEU A 76 6.285 4.755 3.741 1.00 0.00 N ATOM 248 CA LEU A 76 6.735 5.152 2.374 1.00 0.00 C ATOM 249 C LEU A 76 6.054 6.469 1.968 1.00 0.00 C ATOM 250 O LEU A 76 4.952 6.754 2.392 1.00 0.00 O ATOM 251 CB LEU A 76 6.340 4.055 1.380 1.00 0.00 C ATOM 252 CG LEU A 76 7.138 2.780 1.667 1.00 0.00 C ATOM 253 CD1 LEU A 76 6.578 1.634 0.821 1.00 0.00 C ATOM 254 CD2 LEU A 76 8.612 2.996 1.311 1.00 0.00 C ATOM 0 H LEU A 76 5.447 4.173 3.769 1.00 0.00 H new ATOM 0 HA LEU A 76 7.817 5.287 2.371 1.00 0.00 H new ATOM 0 HB2 LEU A 76 5.272 3.851 1.456 1.00 0.00 H new ATOM 0 HB3 LEU A 76 6.529 4.391 0.360 1.00 0.00 H new ATOM 0 HG LEU A 76 7.056 2.535 2.726 1.00 0.00 H new ATOM 0 HD11 LEU A 76 7.143 0.724 1.022 1.00 0.00 H new ATOM 0 HD12 LEU A 76 5.530 1.474 1.074 1.00 0.00 H new ATOM 0 HD13 LEU A 76 6.662 1.887 -0.236 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.174 2.085 1.518 1.00 0.00 H new ATOM 0 HD22 LEU A 76 8.698 3.243 0.253 1.00 0.00 H new ATOM 0 HD23 LEU A 76 9.015 3.814 1.909 1.00 0.00 H new ATOM 266 N PRO A 77 6.698 7.262 1.141 1.00 0.00 N ATOM 267 CA PRO A 77 6.124 8.554 0.672 1.00 0.00 C ATOM 268 C PRO A 77 4.736 8.371 0.050 1.00 0.00 C ATOM 269 O PRO A 77 4.374 7.291 -0.375 1.00 0.00 O ATOM 270 CB PRO A 77 7.107 9.082 -0.379 1.00 0.00 C ATOM 271 CG PRO A 77 8.271 8.140 -0.423 1.00 0.00 C ATOM 272 CD PRO A 77 8.031 7.009 0.579 1.00 0.00 C ATOM 0 HA PRO A 77 5.994 9.244 1.506 1.00 0.00 H new ATOM 0 HB2 PRO A 77 6.627 9.144 -1.356 1.00 0.00 H new ATOM 0 HB3 PRO A 77 7.438 10.088 -0.122 1.00 0.00 H new ATOM 0 HG2 PRO A 77 8.390 7.735 -1.428 1.00 0.00 H new ATOM 0 HG3 PRO A 77 9.193 8.669 -0.181 1.00 0.00 H new ATOM 0 HD2 PRO A 77 8.073 6.036 0.090 1.00 0.00 H new ATOM 0 HD3 PRO A 77 8.792 7.007 1.359 1.00 0.00 H new ATOM 280 N GLU A 78 3.956 9.416 -0.007 1.00 0.00 N ATOM 281 CA GLU A 78 2.593 9.302 -0.601 1.00 0.00 C ATOM 282 C GLU A 78 2.696 8.913 -2.078 1.00 0.00 C ATOM 283 O GLU A 78 2.028 8.007 -2.535 1.00 0.00 O ATOM 284 CB GLU A 78 1.874 10.648 -0.481 1.00 0.00 C ATOM 285 CG GLU A 78 2.198 11.284 0.873 1.00 0.00 C ATOM 286 CD GLU A 78 1.039 12.183 1.304 1.00 0.00 C ATOM 287 OE1 GLU A 78 0.898 13.250 0.728 1.00 0.00 O ATOM 288 OE2 GLU A 78 0.313 11.791 2.202 1.00 0.00 O ATOM 0 H GLU A 78 4.204 10.345 0.333 1.00 0.00 H new ATOM 0 HA GLU A 78 2.033 8.534 -0.067 1.00 0.00 H new ATOM 0 HB2 GLU A 78 2.184 11.311 -1.289 1.00 0.00 H new ATOM 0 HB3 GLU A 78 0.798 10.507 -0.580 1.00 0.00 H new ATOM 0 HG2 GLU A 78 2.368 10.508 1.620 1.00 0.00 H new ATOM 0 HG3 GLU A 78 3.117 11.866 0.803 1.00 0.00 H new ATOM 295 N ALA A 79 3.515 9.594 -2.834 1.00 0.00 N ATOM 296 CA ALA A 79 3.636 9.256 -4.282 1.00 0.00 C ATOM 297 C ALA A 79 3.927 7.760 -4.438 1.00 0.00 C ATOM 298 O ALA A 79 3.469 7.123 -5.365 1.00 0.00 O ATOM 299 CB ALA A 79 4.768 10.072 -4.908 1.00 0.00 C ATOM 0 H ALA A 79 4.102 10.365 -2.515 1.00 0.00 H new ATOM 0 HA ALA A 79 2.701 9.494 -4.788 1.00 0.00 H new ATOM 0 HB1 ALA A 79 4.854 9.823 -5.966 1.00 0.00 H new ATOM 0 HB2 ALA A 79 4.552 11.135 -4.802 1.00 0.00 H new ATOM 0 HB3 ALA A 79 5.706 9.840 -4.403 1.00 0.00 H new ATOM 305 N VAL A 80 4.666 7.190 -3.528 1.00 0.00 N ATOM 306 CA VAL A 80 4.968 5.732 -3.614 1.00 0.00 C ATOM 307 C VAL A 80 3.749 4.951 -3.123 1.00 0.00 C ATOM 308 O VAL A 80 3.420 3.898 -3.632 1.00 0.00 O ATOM 309 CB VAL A 80 6.173 5.410 -2.727 1.00 0.00 C ATOM 310 CG1 VAL A 80 6.374 3.896 -2.663 1.00 0.00 C ATOM 311 CG2 VAL A 80 7.426 6.063 -3.315 1.00 0.00 C ATOM 0 H VAL A 80 5.075 7.671 -2.727 1.00 0.00 H new ATOM 0 HA VAL A 80 5.196 5.457 -4.644 1.00 0.00 H new ATOM 0 HB VAL A 80 5.996 5.795 -1.723 1.00 0.00 H new ATOM 0 HG11 VAL A 80 7.233 3.669 -2.031 1.00 0.00 H new ATOM 0 HG12 VAL A 80 5.482 3.428 -2.246 1.00 0.00 H new ATOM 0 HG13 VAL A 80 6.550 3.510 -3.667 1.00 0.00 H new ATOM 0 HG21 VAL A 80 8.285 5.835 -2.684 1.00 0.00 H new ATOM 0 HG22 VAL A 80 7.600 5.677 -4.319 1.00 0.00 H new ATOM 0 HG23 VAL A 80 7.286 7.143 -3.361 1.00 0.00 H new ATOM 321 N GLN A 81 3.073 5.477 -2.142 1.00 0.00 N ATOM 322 CA GLN A 81 1.862 4.794 -1.608 1.00 0.00 C ATOM 323 C GLN A 81 0.822 4.670 -2.723 1.00 0.00 C ATOM 324 O GLN A 81 0.238 3.625 -2.932 1.00 0.00 O ATOM 325 CB GLN A 81 1.285 5.633 -0.464 1.00 0.00 C ATOM 326 CG GLN A 81 0.145 4.874 0.219 1.00 0.00 C ATOM 327 CD GLN A 81 0.237 5.083 1.730 1.00 0.00 C ATOM 328 OE1 GLN A 81 1.377 4.882 2.333 1.00 0.00 O flip ATOM 329 NE2 GLN A 81 -0.736 5.432 2.369 1.00 0.00 N flip ATOM 0 H GLN A 81 3.309 6.357 -1.683 1.00 0.00 H new ATOM 0 HA GLN A 81 2.123 3.801 -1.243 1.00 0.00 H new ATOM 0 HB2 GLN A 81 2.067 5.861 0.261 1.00 0.00 H new ATOM 0 HB3 GLN A 81 0.920 6.585 -0.849 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -0.817 5.228 -0.151 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.206 3.812 -0.018 1.00 0.00 H new ATOM 0 HE21 GLN A 81 -1.627 5.589 1.897 1.00 0.00 H new ATOM 0 HE22 GLN A 81 -0.662 5.568 3.377 1.00 0.00 H new ATOM 338 N LYS A 82 0.581 5.739 -3.432 1.00 0.00 N ATOM 339 CA LYS A 82 -0.426 5.711 -4.532 1.00 0.00 C ATOM 340 C LYS A 82 0.031 4.775 -5.653 1.00 0.00 C ATOM 341 O LYS A 82 -0.720 3.944 -6.122 1.00 0.00 O ATOM 342 CB LYS A 82 -0.587 7.124 -5.101 1.00 0.00 C ATOM 343 CG LYS A 82 -1.676 7.875 -4.332 1.00 0.00 C ATOM 344 CD LYS A 82 -1.222 8.100 -2.888 1.00 0.00 C ATOM 345 CE LYS A 82 -2.321 8.836 -2.117 1.00 0.00 C ATOM 346 NZ LYS A 82 -2.224 8.498 -0.669 1.00 0.00 N ATOM 0 H LYS A 82 1.042 6.638 -3.295 1.00 0.00 H new ATOM 0 HA LYS A 82 -1.374 5.351 -4.132 1.00 0.00 H new ATOM 0 HB2 LYS A 82 0.358 7.663 -5.031 1.00 0.00 H new ATOM 0 HB3 LYS A 82 -0.846 7.072 -6.158 1.00 0.00 H new ATOM 0 HG2 LYS A 82 -1.881 8.832 -4.813 1.00 0.00 H new ATOM 0 HG3 LYS A 82 -2.605 7.305 -4.347 1.00 0.00 H new ATOM 0 HD2 LYS A 82 -1.005 7.144 -2.410 1.00 0.00 H new ATOM 0 HD3 LYS A 82 -0.300 8.681 -2.872 1.00 0.00 H new ATOM 0 HE2 LYS A 82 -2.220 9.912 -2.258 1.00 0.00 H new ATOM 0 HE3 LYS A 82 -3.301 8.555 -2.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 -2.970 8.998 -0.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 -2.340 7.472 -0.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 -1.293 8.788 -0.306 1.00 0.00 H new ATOM 360 N GLU A 83 1.250 4.913 -6.102 1.00 0.00 N ATOM 361 CA GLU A 83 1.734 4.040 -7.210 1.00 0.00 C ATOM 362 C GLU A 83 1.683 2.571 -6.786 1.00 0.00 C ATOM 363 O GLU A 83 1.313 1.707 -7.561 1.00 0.00 O ATOM 364 CB GLU A 83 3.172 4.415 -7.572 1.00 0.00 C ATOM 365 CG GLU A 83 3.186 5.777 -8.268 1.00 0.00 C ATOM 366 CD GLU A 83 4.535 5.980 -8.962 1.00 0.00 C ATOM 367 OE1 GLU A 83 5.524 6.114 -8.261 1.00 0.00 O ATOM 368 OE2 GLU A 83 4.555 5.998 -10.181 1.00 0.00 O ATOM 0 H GLU A 83 1.928 5.589 -5.751 1.00 0.00 H new ATOM 0 HA GLU A 83 1.089 4.184 -8.077 1.00 0.00 H new ATOM 0 HB2 GLU A 83 3.787 4.448 -6.673 1.00 0.00 H new ATOM 0 HB3 GLU A 83 3.603 3.657 -8.226 1.00 0.00 H new ATOM 0 HG2 GLU A 83 2.378 5.833 -8.997 1.00 0.00 H new ATOM 0 HG3 GLU A 83 3.016 6.571 -7.541 1.00 0.00 H new ATOM 375 N LEU A 84 2.044 2.268 -5.571 1.00 0.00 N ATOM 376 CA LEU A 84 2.004 0.846 -5.135 1.00 0.00 C ATOM 377 C LEU A 84 0.545 0.413 -4.989 1.00 0.00 C ATOM 378 O LEU A 84 0.191 -0.713 -5.274 1.00 0.00 O ATOM 379 CB LEU A 84 2.742 0.688 -3.802 1.00 0.00 C ATOM 380 CG LEU A 84 4.232 0.974 -4.010 1.00 0.00 C ATOM 381 CD1 LEU A 84 4.963 0.909 -2.668 1.00 0.00 C ATOM 382 CD2 LEU A 84 4.825 -0.072 -4.959 1.00 0.00 C ATOM 0 H LEU A 84 2.362 2.935 -4.868 1.00 0.00 H new ATOM 0 HA LEU A 84 2.496 0.218 -5.877 1.00 0.00 H new ATOM 0 HB2 LEU A 84 2.329 1.373 -3.061 1.00 0.00 H new ATOM 0 HB3 LEU A 84 2.605 -0.322 -3.415 1.00 0.00 H new ATOM 0 HG LEU A 84 4.350 1.969 -4.439 1.00 0.00 H new ATOM 0 HD11 LEU A 84 6.023 1.113 -2.821 1.00 0.00 H new ATOM 0 HD12 LEU A 84 4.544 1.652 -1.989 1.00 0.00 H new ATOM 0 HD13 LEU A 84 4.843 -0.085 -2.236 1.00 0.00 H new ATOM 0 HD21 LEU A 84 5.886 0.131 -5.107 1.00 0.00 H new ATOM 0 HD22 LEU A 84 4.703 -1.066 -4.528 1.00 0.00 H new ATOM 0 HD23 LEU A 84 4.309 -0.027 -5.918 1.00 0.00 H new ATOM 394 N LEU A 85 -0.308 1.303 -4.565 1.00 0.00 N ATOM 395 CA LEU A 85 -1.745 0.942 -4.424 1.00 0.00 C ATOM 396 C LEU A 85 -2.346 0.741 -5.817 1.00 0.00 C ATOM 397 O LEU A 85 -3.201 -0.098 -6.018 1.00 0.00 O ATOM 398 CB LEU A 85 -2.490 2.064 -3.692 1.00 0.00 C ATOM 399 CG LEU A 85 -2.177 1.999 -2.195 1.00 0.00 C ATOM 400 CD1 LEU A 85 -2.584 3.313 -1.528 1.00 0.00 C ATOM 401 CD2 LEU A 85 -2.954 0.845 -1.552 1.00 0.00 C ATOM 0 H LEU A 85 -0.073 2.262 -4.311 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.840 0.021 -3.848 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -2.194 3.033 -4.094 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -3.564 1.967 -3.854 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.108 1.836 -2.061 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.360 3.265 -0.462 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -2.030 4.137 -1.978 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -3.653 3.476 -1.667 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.728 0.803 -0.487 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -4.023 1.005 -1.690 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -2.664 -0.095 -2.022 1.00 0.00 H new ATOM 413 N ALA A 86 -1.901 1.498 -6.786 1.00 0.00 N ATOM 414 CA ALA A 86 -2.446 1.339 -8.164 1.00 0.00 C ATOM 415 C ALA A 86 -2.035 -0.028 -8.715 1.00 0.00 C ATOM 416 O ALA A 86 -2.789 -0.684 -9.407 1.00 0.00 O ATOM 417 CB ALA A 86 -1.889 2.442 -9.066 1.00 0.00 C ATOM 0 H ALA A 86 -1.185 2.217 -6.682 1.00 0.00 H new ATOM 0 HA ALA A 86 -3.533 1.411 -8.137 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -2.288 2.325 -10.073 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -2.180 3.416 -8.672 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -0.802 2.373 -9.096 1.00 0.00 H new ATOM 423 N GLU A 87 -0.849 -0.472 -8.395 1.00 0.00 N ATOM 424 CA GLU A 87 -0.398 -1.808 -8.884 1.00 0.00 C ATOM 425 C GLU A 87 -1.191 -2.888 -8.147 1.00 0.00 C ATOM 426 O GLU A 87 -1.582 -3.890 -8.717 1.00 0.00 O ATOM 427 CB GLU A 87 1.098 -1.983 -8.614 1.00 0.00 C ATOM 428 CG GLU A 87 1.513 -3.419 -8.938 1.00 0.00 C ATOM 429 CD GLU A 87 2.984 -3.444 -9.355 1.00 0.00 C ATOM 430 OE1 GLU A 87 3.247 -3.286 -10.536 1.00 0.00 O ATOM 431 OE2 GLU A 87 3.822 -3.622 -8.487 1.00 0.00 O ATOM 0 H GLU A 87 -0.175 0.031 -7.818 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.569 -1.889 -9.957 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.672 -1.282 -9.221 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.319 -1.757 -7.571 1.00 0.00 H new ATOM 0 HG2 GLU A 87 1.360 -4.058 -8.068 1.00 0.00 H new ATOM 0 HG3 GLU A 87 0.890 -3.817 -9.739 1.00 0.00 H new ATOM 438 N TRP A 88 -1.454 -2.677 -6.888 1.00 0.00 N ATOM 439 CA TRP A 88 -2.247 -3.673 -6.117 1.00 0.00 C ATOM 440 C TRP A 88 -3.655 -3.737 -6.710 1.00 0.00 C ATOM 441 O TRP A 88 -4.275 -4.778 -6.765 1.00 0.00 O ATOM 442 CB TRP A 88 -2.345 -3.233 -4.654 1.00 0.00 C ATOM 443 CG TRP A 88 -0.987 -3.187 -4.020 1.00 0.00 C ATOM 444 CD1 TRP A 88 0.174 -3.602 -4.589 1.00 0.00 C ATOM 445 CD2 TRP A 88 -0.636 -2.698 -2.692 1.00 0.00 C ATOM 446 NE1 TRP A 88 1.206 -3.402 -3.688 1.00 0.00 N ATOM 447 CE2 TRP A 88 0.758 -2.847 -2.510 1.00 0.00 C ATOM 448 CE3 TRP A 88 -1.385 -2.147 -1.637 1.00 0.00 C ATOM 449 CZ2 TRP A 88 1.388 -2.462 -1.326 1.00 0.00 C ATOM 450 CZ3 TRP A 88 -0.754 -1.758 -0.443 1.00 0.00 C ATOM 451 CH2 TRP A 88 0.630 -1.915 -0.289 1.00 0.00 C ATOM 0 H TRP A 88 -1.154 -1.858 -6.360 1.00 0.00 H new ATOM 0 HA TRP A 88 -1.765 -4.649 -6.170 1.00 0.00 H new ATOM 0 HB2 TRP A 88 -2.812 -2.250 -4.596 1.00 0.00 H new ATOM 0 HB3 TRP A 88 -2.985 -3.923 -4.104 1.00 0.00 H new ATOM 0 HD1 TRP A 88 0.276 -4.019 -5.580 1.00 0.00 H new ATOM 0 HE1 TRP A 88 2.181 -3.637 -3.874 1.00 0.00 H new ATOM 0 HE3 TRP A 88 -2.452 -2.022 -1.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 88 2.455 -2.586 -1.213 1.00 0.00 H new ATOM 0 HZ3 TRP A 88 -1.339 -1.336 0.361 1.00 0.00 H new ATOM 0 HH2 TRP A 88 1.110 -1.613 0.630 1.00 0.00 H new ATOM 462 N LYS A 89 -4.166 -2.616 -7.145 1.00 0.00 N ATOM 463 CA LYS A 89 -5.539 -2.589 -7.725 1.00 0.00 C ATOM 464 C LYS A 89 -5.556 -3.306 -9.079 1.00 0.00 C ATOM 465 O LYS A 89 -6.524 -3.952 -9.427 1.00 0.00 O ATOM 466 CB LYS A 89 -5.987 -1.138 -7.909 1.00 0.00 C ATOM 467 CG LYS A 89 -7.295 -1.102 -8.701 1.00 0.00 C ATOM 468 CD LYS A 89 -8.009 0.228 -8.450 1.00 0.00 C ATOM 469 CE LYS A 89 -9.092 0.034 -7.387 1.00 0.00 C ATOM 470 NZ LYS A 89 -10.239 -0.708 -7.979 1.00 0.00 N ATOM 0 H LYS A 89 -3.689 -1.715 -7.123 1.00 0.00 H new ATOM 0 HA LYS A 89 -6.221 -3.100 -7.045 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -6.125 -0.663 -6.938 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.217 -0.573 -8.433 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.091 -1.222 -9.765 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -7.935 -1.932 -8.403 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -7.293 0.981 -8.121 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -8.454 0.594 -9.375 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -8.688 -0.516 -6.537 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -9.425 1.001 -7.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -11.100 -0.512 -7.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -10.379 -0.402 -8.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -10.040 -1.729 -7.958 1.00 0.00 H new