USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 191 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 Set 1.1: A 79 CYS SG : rot 80:sc= 0.062 USER MOD Set 1.2: A 82 CYS SG : rot -53:sc= 0.906 USER MOD Set 1.3: A 95 HIS : no HD1:sc= 0.379 K(o=0.91,f=-3!) USER MOD Set 1.4: A 99 HIS : no HE2:sc= -0.436 K(o=0.91,f=-0.87) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 SER OG : rot 180:sc= 0.0587 USER MOD Single : A 88 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 SER OG : rot 180:sc= -0.0376 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 76 -10.333 -1.933 4.213 1.00 0.00 N ATOM 108 CA VAL A 76 -9.140 -2.381 4.922 1.00 0.00 C ATOM 109 C VAL A 76 -8.024 -1.346 4.827 1.00 0.00 C ATOM 110 O VAL A 76 -7.921 -0.618 3.840 1.00 0.00 O ATOM 111 CB VAL A 76 -8.629 -3.724 4.367 1.00 0.00 C ATOM 112 CG1 VAL A 76 -9.603 -4.844 4.698 1.00 0.00 C ATOM 113 CG2 VAL A 76 -8.405 -3.628 2.865 1.00 0.00 C ATOM 0 HA VAL A 76 -9.422 -2.512 5.967 1.00 0.00 H new ATOM 0 HB VAL A 76 -7.674 -3.954 4.840 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -9.225 -5.785 4.298 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -9.709 -4.926 5.780 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -10.574 -4.625 4.254 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -8.044 -4.585 2.489 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -9.344 -3.375 2.372 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -7.666 -2.854 2.656 1.00 0.00 H new ATOM 123 N TYR A 77 -7.191 -1.288 5.860 1.00 0.00 N ATOM 124 CA TYR A 77 -6.083 -0.341 5.895 1.00 0.00 C ATOM 125 C TYR A 77 -4.917 -0.835 5.044 1.00 0.00 C ATOM 126 O TYR A 77 -3.874 -1.226 5.567 1.00 0.00 O ATOM 127 CB TYR A 77 -5.619 -0.120 7.336 1.00 0.00 C ATOM 128 CG TYR A 77 -6.408 0.940 8.070 1.00 0.00 C ATOM 129 CD1 TYR A 77 -7.797 0.945 8.042 1.00 0.00 C ATOM 130 CD2 TYR A 77 -5.764 1.937 8.793 1.00 0.00 C ATOM 131 CE1 TYR A 77 -8.521 1.912 8.711 1.00 0.00 C ATOM 132 CE2 TYR A 77 -6.480 2.908 9.466 1.00 0.00 C ATOM 133 CZ TYR A 77 -7.859 2.891 9.422 1.00 0.00 C ATOM 134 OH TYR A 77 -8.577 3.856 10.090 1.00 0.00 O ATOM 0 H TYR A 77 -7.262 -1.885 6.684 1.00 0.00 H new ATOM 0 HA TYR A 77 -6.434 0.605 5.484 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -5.695 -1.061 7.882 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -4.566 0.161 7.331 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -8.319 0.179 7.488 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -4.685 1.953 8.829 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -9.600 1.902 8.678 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -5.964 3.676 10.023 1.00 0.00 H new ATOM 0 HH TYR A 77 -7.960 4.469 10.541 1.00 0.00 H new ATOM 144 N GLU A 78 -5.103 -0.814 3.728 1.00 0.00 N ATOM 145 CA GLU A 78 -4.067 -1.259 2.803 1.00 0.00 C ATOM 146 C GLU A 78 -3.058 -0.145 2.538 1.00 0.00 C ATOM 147 O GLU A 78 -3.391 1.038 2.606 1.00 0.00 O ATOM 148 CB GLU A 78 -4.693 -1.719 1.485 1.00 0.00 C ATOM 149 CG GLU A 78 -3.848 -2.732 0.731 1.00 0.00 C ATOM 150 CD GLU A 78 -4.384 -3.021 -0.658 1.00 0.00 C ATOM 151 OE1 GLU A 78 -4.109 -2.221 -1.577 1.00 0.00 O ATOM 152 OE2 GLU A 78 -5.078 -4.045 -0.826 1.00 0.00 O ATOM 0 H GLU A 78 -5.961 -0.494 3.279 1.00 0.00 H new ATOM 0 HA GLU A 78 -3.543 -2.098 3.261 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -5.671 -2.155 1.690 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -4.858 -0.850 0.848 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -2.826 -2.360 0.652 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -3.806 -3.660 1.301 1.00 0.00 H new ATOM 159 N CYS A 79 -1.823 -0.533 2.237 1.00 0.00 N ATOM 160 CA CYS A 79 -0.764 0.431 1.963 1.00 0.00 C ATOM 161 C CYS A 79 -0.891 0.991 0.549 1.00 0.00 C ATOM 162 O CYS A 79 -1.099 0.245 -0.407 1.00 0.00 O ATOM 163 CB CYS A 79 0.607 -0.222 2.143 1.00 0.00 C ATOM 164 SG CYS A 79 1.999 0.953 2.120 1.00 0.00 S ATOM 0 H CYS A 79 -1.531 -1.508 2.177 1.00 0.00 H new ATOM 0 HA CYS A 79 -0.863 1.254 2.671 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.618 -0.764 3.089 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.754 -0.958 1.352 1.00 0.00 H new ATOM 0 HG CYS A 79 2.100 1.529 3.281 1.00 0.00 H new ATOM 169 N GLN A 80 -0.765 2.308 0.427 1.00 0.00 N ATOM 170 CA GLN A 80 -0.866 2.968 -0.869 1.00 0.00 C ATOM 171 C GLN A 80 0.514 3.352 -1.394 1.00 0.00 C ATOM 172 O GLN A 80 0.668 4.359 -2.084 1.00 0.00 O ATOM 173 CB GLN A 80 -1.748 4.213 -0.764 1.00 0.00 C ATOM 174 CG GLN A 80 -3.152 3.922 -0.258 1.00 0.00 C ATOM 175 CD GLN A 80 -4.042 5.149 -0.270 1.00 0.00 C ATOM 176 OE1 GLN A 80 -3.662 6.211 0.224 1.00 0.00 O ATOM 177 NE2 GLN A 80 -5.236 5.010 -0.835 1.00 0.00 N ATOM 0 H GLN A 80 -0.593 2.939 1.210 1.00 0.00 H new ATOM 0 HA GLN A 80 -1.320 2.267 -1.570 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -1.271 4.931 -0.096 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -1.814 4.685 -1.744 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -3.603 3.145 -0.875 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -3.094 3.530 0.757 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -5.511 4.112 -1.232 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -5.878 5.802 -0.871 1.00 0.00 H new ATOM 186 N GLU A 81 1.515 2.542 -1.061 1.00 0.00 N ATOM 187 CA GLU A 81 2.882 2.799 -1.498 1.00 0.00 C ATOM 188 C GLU A 81 3.515 1.535 -2.073 1.00 0.00 C ATOM 189 O GLU A 81 4.109 1.560 -3.152 1.00 0.00 O ATOM 190 CB GLU A 81 3.725 3.319 -0.332 1.00 0.00 C ATOM 191 CG GLU A 81 3.685 4.830 -0.179 1.00 0.00 C ATOM 192 CD GLU A 81 4.658 5.536 -1.104 1.00 0.00 C ATOM 193 OE1 GLU A 81 5.295 4.851 -1.930 1.00 0.00 O ATOM 194 OE2 GLU A 81 4.781 6.775 -1.000 1.00 0.00 O ATOM 0 H GLU A 81 1.405 1.704 -0.491 1.00 0.00 H new ATOM 0 HA GLU A 81 2.850 3.558 -2.280 1.00 0.00 H new ATOM 0 HB2 GLU A 81 3.375 2.859 0.592 1.00 0.00 H new ATOM 0 HB3 GLU A 81 4.759 3.004 -0.473 1.00 0.00 H new ATOM 0 HG2 GLU A 81 2.675 5.185 -0.381 1.00 0.00 H new ATOM 0 HG3 GLU A 81 3.915 5.093 0.853 1.00 0.00 H new ATOM 201 N CYS A 82 3.385 0.431 -1.345 1.00 0.00 N ATOM 202 CA CYS A 82 3.944 -0.843 -1.781 1.00 0.00 C ATOM 203 C CYS A 82 2.837 -1.849 -2.082 1.00 0.00 C ATOM 204 O CYS A 82 3.015 -2.761 -2.888 1.00 0.00 O ATOM 205 CB CYS A 82 4.882 -1.405 -0.710 1.00 0.00 C ATOM 206 SG CYS A 82 4.043 -1.885 0.835 1.00 0.00 S ATOM 0 H CYS A 82 2.897 0.393 -0.450 1.00 0.00 H new ATOM 0 HA CYS A 82 4.510 -0.669 -2.696 1.00 0.00 H new ATOM 0 HB2 CYS A 82 5.399 -2.275 -1.115 1.00 0.00 H new ATOM 0 HB3 CYS A 82 5.643 -0.659 -0.481 1.00 0.00 H new ATOM 0 HG CYS A 82 3.335 -0.886 1.273 1.00 0.00 H new ATOM 211 N GLY A 83 1.693 -1.674 -1.428 1.00 0.00 N ATOM 212 CA GLY A 83 0.573 -2.573 -1.639 1.00 0.00 C ATOM 213 C GLY A 83 0.567 -3.731 -0.661 1.00 0.00 C ATOM 214 O GLY A 83 0.994 -4.837 -0.993 1.00 0.00 O ATOM 0 H GLY A 83 1.522 -0.926 -0.756 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -0.359 -2.016 -1.543 1.00 0.00 H new ATOM 0 HA3 GLY A 83 0.609 -2.961 -2.657 1.00 0.00 H new ATOM 218 N LYS A 84 0.083 -3.478 0.550 1.00 0.00 N ATOM 219 CA LYS A 84 0.023 -4.507 1.581 1.00 0.00 C ATOM 220 C LYS A 84 -1.121 -4.238 2.554 1.00 0.00 C ATOM 221 O LYS A 84 -1.273 -3.123 3.054 1.00 0.00 O ATOM 222 CB LYS A 84 1.349 -4.574 2.343 1.00 0.00 C ATOM 223 CG LYS A 84 2.409 -5.410 1.647 1.00 0.00 C ATOM 224 CD LYS A 84 3.694 -5.468 2.456 1.00 0.00 C ATOM 225 CE LYS A 84 4.675 -6.474 1.873 1.00 0.00 C ATOM 226 NZ LYS A 84 5.871 -6.650 2.743 1.00 0.00 N ATOM 0 H LYS A 84 -0.274 -2.568 0.842 1.00 0.00 H new ATOM 0 HA LYS A 84 -0.157 -5.464 1.092 1.00 0.00 H new ATOM 0 HB2 LYS A 84 1.730 -3.562 2.482 1.00 0.00 H new ATOM 0 HB3 LYS A 84 1.167 -4.986 3.336 1.00 0.00 H new ATOM 0 HG2 LYS A 84 2.031 -6.420 1.490 1.00 0.00 H new ATOM 0 HG3 LYS A 84 2.616 -4.990 0.663 1.00 0.00 H new ATOM 0 HD2 LYS A 84 4.155 -4.481 2.480 1.00 0.00 H new ATOM 0 HD3 LYS A 84 3.464 -5.738 3.487 1.00 0.00 H new ATOM 0 HE2 LYS A 84 4.176 -7.434 1.743 1.00 0.00 H new ATOM 0 HE3 LYS A 84 4.991 -6.142 0.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 6.515 -7.343 2.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 6.362 -5.739 2.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 5.572 -6.991 3.679 1.00 0.00 H new ATOM 240 N SER A 85 -1.921 -5.265 2.818 1.00 0.00 N ATOM 241 CA SER A 85 -3.053 -5.138 3.730 1.00 0.00 C ATOM 242 C SER A 85 -2.624 -5.408 5.169 1.00 0.00 C ATOM 243 O SER A 85 -1.675 -6.152 5.417 1.00 0.00 O ATOM 244 CB SER A 85 -4.169 -6.104 3.328 1.00 0.00 C ATOM 245 OG SER A 85 -3.638 -7.320 2.832 1.00 0.00 O ATOM 0 H SER A 85 -1.807 -6.195 2.414 1.00 0.00 H new ATOM 0 HA SER A 85 -3.427 -4.116 3.667 1.00 0.00 H new ATOM 0 HB2 SER A 85 -4.806 -6.306 4.189 1.00 0.00 H new ATOM 0 HB3 SER A 85 -4.798 -5.641 2.567 1.00 0.00 H new ATOM 0 HG SER A 85 -4.372 -7.920 2.584 1.00 0.00 H new ATOM 251 N PHE A 86 -3.332 -4.799 6.114 1.00 0.00 N ATOM 252 CA PHE A 86 -3.025 -4.972 7.529 1.00 0.00 C ATOM 253 C PHE A 86 -4.299 -5.201 8.338 1.00 0.00 C ATOM 254 O PHE A 86 -5.309 -4.528 8.129 1.00 0.00 O ATOM 255 CB PHE A 86 -2.281 -3.747 8.065 1.00 0.00 C ATOM 256 CG PHE A 86 -0.946 -3.524 7.414 1.00 0.00 C ATOM 257 CD1 PHE A 86 -0.852 -2.842 6.212 1.00 0.00 C ATOM 258 CD2 PHE A 86 0.215 -3.997 8.003 1.00 0.00 C ATOM 259 CE1 PHE A 86 0.375 -2.636 5.610 1.00 0.00 C ATOM 260 CE2 PHE A 86 1.445 -3.794 7.406 1.00 0.00 C ATOM 261 CZ PHE A 86 1.525 -3.112 6.208 1.00 0.00 C ATOM 0 H PHE A 86 -4.122 -4.182 5.926 1.00 0.00 H new ATOM 0 HA PHE A 86 -2.387 -5.850 7.632 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -2.900 -2.862 7.917 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -2.138 -3.860 9.140 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -1.748 -2.467 5.740 1.00 0.00 H new ATOM 0 HD2 PHE A 86 0.158 -4.531 8.940 1.00 0.00 H new ATOM 0 HE1 PHE A 86 0.434 -2.103 4.673 1.00 0.00 H new ATOM 0 HE2 PHE A 86 2.342 -4.168 7.876 1.00 0.00 H new ATOM 0 HZ PHE A 86 2.485 -2.951 5.740 1.00 0.00 H new ATOM 271 N ARG A 87 -4.243 -6.155 9.261 1.00 0.00 N ATOM 272 CA ARG A 87 -5.392 -6.475 10.100 1.00 0.00 C ATOM 273 C ARG A 87 -5.741 -5.303 11.013 1.00 0.00 C ATOM 274 O ARG A 87 -6.903 -4.914 11.122 1.00 0.00 O ATOM 275 CB ARG A 87 -5.107 -7.722 10.938 1.00 0.00 C ATOM 276 CG ARG A 87 -6.298 -8.189 11.760 1.00 0.00 C ATOM 277 CD ARG A 87 -7.390 -8.772 10.877 1.00 0.00 C ATOM 278 NE ARG A 87 -8.658 -8.902 11.589 1.00 0.00 N ATOM 279 CZ ARG A 87 -8.905 -9.854 12.483 1.00 0.00 C ATOM 280 NH1 ARG A 87 -7.974 -10.753 12.772 1.00 0.00 N ATOM 281 NH2 ARG A 87 -10.084 -9.907 13.089 1.00 0.00 N ATOM 0 H ARG A 87 -3.414 -6.720 9.447 1.00 0.00 H new ATOM 0 HA ARG A 87 -6.243 -6.671 9.448 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -4.793 -8.530 10.277 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -4.272 -7.516 11.608 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -5.972 -8.939 12.481 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -6.699 -7.351 12.331 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -7.528 -8.135 10.003 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -7.077 -9.750 10.512 1.00 0.00 H new ATOM 0 HE ARG A 87 -9.395 -8.225 11.389 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -7.066 -10.715 12.308 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -8.165 -11.483 13.458 1.00 0.00 H new ATOM 0 HH21 ARG A 87 -10.802 -9.217 12.869 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -10.272 -10.638 13.775 1.00 0.00 H new ATOM 295 N GLN A 88 -4.726 -4.748 11.668 1.00 0.00 N ATOM 296 CA GLN A 88 -4.927 -3.622 12.573 1.00 0.00 C ATOM 297 C GLN A 88 -4.685 -2.298 11.856 1.00 0.00 C ATOM 298 O GLN A 88 -4.094 -2.262 10.777 1.00 0.00 O ATOM 299 CB GLN A 88 -3.995 -3.739 13.780 1.00 0.00 C ATOM 300 CG GLN A 88 -4.063 -5.091 14.472 1.00 0.00 C ATOM 301 CD GLN A 88 -2.991 -5.259 15.531 1.00 0.00 C ATOM 302 OE1 GLN A 88 -2.972 -4.540 16.531 1.00 0.00 O ATOM 303 NE2 GLN A 88 -2.092 -6.212 15.318 1.00 0.00 N ATOM 0 H GLN A 88 -3.758 -5.059 11.589 1.00 0.00 H new ATOM 0 HA GLN A 88 -5.961 -3.644 12.917 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -2.970 -3.557 13.456 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -4.246 -2.959 14.499 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -5.044 -5.211 14.931 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -3.961 -5.881 13.728 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -2.146 -6.785 14.476 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -1.348 -6.372 15.997 1.00 0.00 H new ATOM 312 N LYS A 89 -5.147 -1.210 12.463 1.00 0.00 N ATOM 313 CA LYS A 89 -4.981 0.118 11.884 1.00 0.00 C ATOM 314 C LYS A 89 -3.569 0.643 12.121 1.00 0.00 C ATOM 315 O LYS A 89 -2.862 0.999 11.179 1.00 0.00 O ATOM 316 CB LYS A 89 -6.003 1.089 12.480 1.00 0.00 C ATOM 317 CG LYS A 89 -7.446 0.692 12.215 1.00 0.00 C ATOM 318 CD LYS A 89 -8.418 1.617 12.927 1.00 0.00 C ATOM 319 CE LYS A 89 -9.723 0.908 13.255 1.00 0.00 C ATOM 320 NZ LYS A 89 -9.664 0.218 14.573 1.00 0.00 N ATOM 0 H LYS A 89 -5.640 -1.222 13.356 1.00 0.00 H new ATOM 0 HA LYS A 89 -5.146 0.040 10.809 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -5.845 1.154 13.556 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.828 2.084 12.071 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.640 0.715 11.143 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -7.609 -0.334 12.546 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -7.963 1.987 13.846 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -8.622 2.485 12.300 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -10.538 1.632 13.260 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -9.947 0.181 12.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -10.572 -0.253 14.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -8.903 -0.491 14.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -9.475 0.915 15.322 1.00 0.00 H new ATOM 334 N GLY A 90 -3.162 0.685 13.386 1.00 0.00 N ATOM 335 CA GLY A 90 -1.835 1.165 13.723 1.00 0.00 C ATOM 336 C GLY A 90 -0.745 0.443 12.957 1.00 0.00 C ATOM 337 O GLY A 90 0.297 1.023 12.651 1.00 0.00 O ATOM 0 H GLY A 90 -3.728 0.395 14.183 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -1.775 2.233 13.514 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -1.667 1.039 14.793 1.00 0.00 H new ATOM 341 N SER A 91 -0.983 -0.828 12.648 1.00 0.00 N ATOM 342 CA SER A 91 -0.011 -1.632 11.918 1.00 0.00 C ATOM 343 C SER A 91 0.417 -0.932 10.631 1.00 0.00 C ATOM 344 O SER A 91 1.596 -0.929 10.275 1.00 0.00 O ATOM 345 CB SER A 91 -0.597 -3.008 11.593 1.00 0.00 C ATOM 346 OG SER A 91 -0.591 -3.847 12.734 1.00 0.00 O ATOM 0 H SER A 91 -1.841 -1.323 12.892 1.00 0.00 H new ATOM 0 HA SER A 91 0.867 -1.759 12.551 1.00 0.00 H new ATOM 0 HB2 SER A 91 -1.617 -2.895 11.226 1.00 0.00 H new ATOM 0 HB3 SER A 91 -0.020 -3.473 10.793 1.00 0.00 H new ATOM 0 HG SER A 91 -0.972 -4.719 12.501 1.00 0.00 H new ATOM 352 N LEU A 92 -0.549 -0.339 9.939 1.00 0.00 N ATOM 353 CA LEU A 92 -0.275 0.365 8.691 1.00 0.00 C ATOM 354 C LEU A 92 0.407 1.703 8.960 1.00 0.00 C ATOM 355 O LEU A 92 1.270 2.138 8.197 1.00 0.00 O ATOM 356 CB LEU A 92 -1.572 0.588 7.912 1.00 0.00 C ATOM 357 CG LEU A 92 -1.477 1.516 6.700 1.00 0.00 C ATOM 358 CD1 LEU A 92 -0.627 0.882 5.609 1.00 0.00 C ATOM 359 CD2 LEU A 92 -2.864 1.849 6.173 1.00 0.00 C ATOM 0 H LEU A 92 -1.529 -0.331 10.221 1.00 0.00 H new ATOM 0 HA LEU A 92 0.397 -0.252 8.095 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -1.941 -0.381 7.575 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -2.318 0.992 8.596 1.00 0.00 H new ATOM 0 HG LEU A 92 -0.998 2.444 7.013 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -0.570 1.556 4.754 1.00 0.00 H new ATOM 0 HD12 LEU A 92 0.377 0.696 5.992 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -1.078 -0.061 5.298 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -2.777 2.510 5.311 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -3.371 0.931 5.876 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -3.440 2.345 6.954 1.00 0.00 H new ATOM 371 N THR A 93 0.014 2.353 10.052 1.00 0.00 N ATOM 372 CA THR A 93 0.588 3.640 10.423 1.00 0.00 C ATOM 373 C THR A 93 2.102 3.547 10.565 1.00 0.00 C ATOM 374 O THR A 93 2.844 4.281 9.911 1.00 0.00 O ATOM 375 CB THR A 93 -0.010 4.162 11.743 1.00 0.00 C ATOM 376 OG1 THR A 93 -1.438 4.207 11.650 1.00 0.00 O ATOM 377 CG2 THR A 93 0.526 5.548 12.069 1.00 0.00 C ATOM 0 H THR A 93 -0.700 2.009 10.694 1.00 0.00 H new ATOM 0 HA THR A 93 0.344 4.337 9.622 1.00 0.00 H new ATOM 0 HB THR A 93 0.280 3.480 12.542 1.00 0.00 H new ATOM 0 HG1 THR A 93 -1.810 4.538 12.494 1.00 0.00 H new ATOM 0 HG21 THR A 93 0.090 5.896 13.005 1.00 0.00 H new ATOM 0 HG22 THR A 93 1.611 5.505 12.168 1.00 0.00 H new ATOM 0 HG23 THR A 93 0.262 6.238 11.267 1.00 0.00 H new ATOM 385 N LEU A 94 2.556 2.641 11.423 1.00 0.00 N ATOM 386 CA LEU A 94 3.985 2.451 11.652 1.00 0.00 C ATOM 387 C LEU A 94 4.676 1.947 10.388 1.00 0.00 C ATOM 388 O LEU A 94 5.870 2.173 10.189 1.00 0.00 O ATOM 389 CB LEU A 94 4.211 1.464 12.798 1.00 0.00 C ATOM 390 CG LEU A 94 4.004 2.016 14.209 1.00 0.00 C ATOM 391 CD1 LEU A 94 3.832 0.881 15.206 1.00 0.00 C ATOM 392 CD2 LEU A 94 5.169 2.909 14.610 1.00 0.00 C ATOM 0 H LEU A 94 1.956 2.026 11.972 1.00 0.00 H new ATOM 0 HA LEU A 94 4.417 3.415 11.921 1.00 0.00 H new ATOM 0 HB2 LEU A 94 3.540 0.616 12.659 1.00 0.00 H new ATOM 0 HB3 LEU A 94 5.229 1.080 12.725 1.00 0.00 H new ATOM 0 HG LEU A 94 3.095 2.617 14.213 1.00 0.00 H new ATOM 0 HD11 LEU A 94 3.686 1.293 16.205 1.00 0.00 H new ATOM 0 HD12 LEU A 94 2.964 0.282 14.930 1.00 0.00 H new ATOM 0 HD13 LEU A 94 4.723 0.253 15.199 1.00 0.00 H new ATOM 0 HD21 LEU A 94 5.004 3.292 15.617 1.00 0.00 H new ATOM 0 HD22 LEU A 94 6.094 2.332 14.588 1.00 0.00 H new ATOM 0 HD23 LEU A 94 5.245 3.743 13.912 1.00 0.00 H new ATOM 404 N HIS A 95 3.917 1.265 9.537 1.00 0.00 N ATOM 405 CA HIS A 95 4.455 0.732 8.290 1.00 0.00 C ATOM 406 C HIS A 95 4.800 1.859 7.322 1.00 0.00 C ATOM 407 O HIS A 95 5.646 1.696 6.443 1.00 0.00 O ATOM 408 CB HIS A 95 3.451 -0.223 7.644 1.00 0.00 C ATOM 409 CG HIS A 95 3.853 -0.676 6.274 1.00 0.00 C ATOM 410 ND1 HIS A 95 4.874 -1.574 6.047 1.00 0.00 N ATOM 411 CD2 HIS A 95 3.362 -0.351 5.055 1.00 0.00 C ATOM 412 CE1 HIS A 95 4.996 -1.780 4.747 1.00 0.00 C ATOM 413 NE2 HIS A 95 4.089 -1.050 4.123 1.00 0.00 N ATOM 0 H HIS A 95 2.928 1.068 9.688 1.00 0.00 H new ATOM 0 HA HIS A 95 5.368 0.184 8.521 1.00 0.00 H new ATOM 0 HB2 HIS A 95 3.328 -1.096 8.285 1.00 0.00 H new ATOM 0 HB3 HIS A 95 2.480 0.269 7.585 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.550 0.331 4.853 1.00 0.00 H new ATOM 0 HE1 HIS A 95 5.715 -2.434 4.275 1.00 0.00 H new ATOM 0 HE2 HIS A 95 3.951 -1.012 3.113 1.00 0.00 H new ATOM 421 N GLU A 96 4.139 3.000 7.489 1.00 0.00 N ATOM 422 CA GLU A 96 4.376 4.152 6.627 1.00 0.00 C ATOM 423 C GLU A 96 5.761 4.743 6.877 1.00 0.00 C ATOM 424 O GLU A 96 6.240 5.576 6.107 1.00 0.00 O ATOM 425 CB GLU A 96 3.304 5.219 6.860 1.00 0.00 C ATOM 426 CG GLU A 96 1.939 4.841 6.311 1.00 0.00 C ATOM 427 CD GLU A 96 0.964 6.003 6.319 1.00 0.00 C ATOM 428 OE1 GLU A 96 1.249 7.020 5.654 1.00 0.00 O ATOM 429 OE2 GLU A 96 -0.083 5.894 6.991 1.00 0.00 O ATOM 0 H GLU A 96 3.436 3.151 8.212 1.00 0.00 H new ATOM 0 HA GLU A 96 4.325 3.816 5.591 1.00 0.00 H new ATOM 0 HB2 GLU A 96 3.217 5.406 7.930 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.626 6.152 6.398 1.00 0.00 H new ATOM 0 HG2 GLU A 96 2.051 4.473 5.291 1.00 0.00 H new ATOM 0 HG3 GLU A 96 1.528 4.023 6.902 1.00 0.00 H new ATOM 436 N ARG A 97 6.397 4.306 7.958 1.00 0.00 N ATOM 437 CA ARG A 97 7.726 4.792 8.312 1.00 0.00 C ATOM 438 C ARG A 97 8.681 4.673 7.128 1.00 0.00 C ATOM 439 O ARG A 97 9.257 5.665 6.680 1.00 0.00 O ATOM 440 CB ARG A 97 8.277 4.012 9.506 1.00 0.00 C ATOM 441 CG ARG A 97 7.752 4.499 10.847 1.00 0.00 C ATOM 442 CD ARG A 97 8.230 3.614 11.987 1.00 0.00 C ATOM 443 NE ARG A 97 9.649 3.809 12.273 1.00 0.00 N ATOM 444 CZ ARG A 97 10.128 4.854 12.940 1.00 0.00 C ATOM 445 NH1 ARG A 97 9.305 5.792 13.388 1.00 0.00 N ATOM 446 NH2 ARG A 97 11.432 4.961 13.160 1.00 0.00 N ATOM 0 H ARG A 97 6.014 3.616 8.605 1.00 0.00 H new ATOM 0 HA ARG A 97 7.640 5.844 8.583 1.00 0.00 H new ATOM 0 HB2 ARG A 97 8.025 2.958 9.388 1.00 0.00 H new ATOM 0 HB3 ARG A 97 9.365 4.082 9.504 1.00 0.00 H new ATOM 0 HG2 ARG A 97 8.082 5.524 11.018 1.00 0.00 H new ATOM 0 HG3 ARG A 97 6.662 4.514 10.829 1.00 0.00 H new ATOM 0 HD2 ARG A 97 7.647 3.829 12.882 1.00 0.00 H new ATOM 0 HD3 ARG A 97 8.051 2.569 11.734 1.00 0.00 H new ATOM 0 HE ARG A 97 10.309 3.104 11.943 1.00 0.00 H new ATOM 0 HH11 ARG A 97 8.302 5.713 13.221 1.00 0.00 H new ATOM 0 HH12 ARG A 97 9.675 6.593 13.900 1.00 0.00 H new ATOM 0 HH21 ARG A 97 12.068 4.241 12.817 1.00 0.00 H new ATOM 0 HH22 ARG A 97 11.799 5.763 13.672 1.00 0.00 H new ATOM 460 N ILE A 98 8.843 3.454 6.626 1.00 0.00 N ATOM 461 CA ILE A 98 9.727 3.205 5.494 1.00 0.00 C ATOM 462 C ILE A 98 9.320 4.040 4.285 1.00 0.00 C ATOM 463 O ILE A 98 10.155 4.397 3.453 1.00 0.00 O ATOM 464 CB ILE A 98 9.731 1.717 5.099 1.00 0.00 C ATOM 465 CG1 ILE A 98 8.370 1.315 4.527 1.00 0.00 C ATOM 466 CG2 ILE A 98 10.085 0.851 6.299 1.00 0.00 C ATOM 467 CD1 ILE A 98 8.295 -0.137 4.110 1.00 0.00 C ATOM 0 H ILE A 98 8.374 2.623 6.985 1.00 0.00 H new ATOM 0 HA ILE A 98 10.731 3.491 5.809 1.00 0.00 H new ATOM 0 HB ILE A 98 10.487 1.563 4.329 1.00 0.00 H new ATOM 0 HG12 ILE A 98 7.599 1.511 5.273 1.00 0.00 H new ATOM 0 HG13 ILE A 98 8.147 1.944 3.665 1.00 0.00 H new ATOM 0 HG21 ILE A 98 10.084 -0.198 6.004 1.00 0.00 H new ATOM 0 HG22 ILE A 98 11.075 1.124 6.665 1.00 0.00 H new ATOM 0 HG23 ILE A 98 9.350 1.006 7.089 1.00 0.00 H new ATOM 0 HD11 ILE A 98 7.302 -0.351 3.714 1.00 0.00 H new ATOM 0 HD12 ILE A 98 9.042 -0.334 3.341 1.00 0.00 H new ATOM 0 HD13 ILE A 98 8.486 -0.774 4.974 1.00 0.00 H new ATOM 479 N HIS A 99 8.030 4.349 4.193 1.00 0.00 N ATOM 480 CA HIS A 99 7.512 5.144 3.086 1.00 0.00 C ATOM 481 C HIS A 99 7.542 6.632 3.424 1.00 0.00 C ATOM 482 O HIS A 99 6.564 7.186 3.927 1.00 0.00 O ATOM 483 CB HIS A 99 6.084 4.716 2.748 1.00 0.00 C ATOM 484 CG HIS A 99 5.963 3.267 2.386 1.00 0.00 C ATOM 485 ND1 HIS A 99 6.855 2.622 1.557 1.00 0.00 N ATOM 486 CD2 HIS A 99 5.047 2.338 2.747 1.00 0.00 C ATOM 487 CE1 HIS A 99 6.493 1.358 1.422 1.00 0.00 C ATOM 488 NE2 HIS A 99 5.399 1.160 2.135 1.00 0.00 N ATOM 0 H HIS A 99 7.325 4.061 4.872 1.00 0.00 H new ATOM 0 HA HIS A 99 8.150 4.973 2.219 1.00 0.00 H new ATOM 0 HB2 HIS A 99 5.439 4.924 3.602 1.00 0.00 H new ATOM 0 HB3 HIS A 99 5.719 5.321 1.918 1.00 0.00 H new ATOM 0 HD1 HIS A 99 7.668 3.053 1.116 1.00 0.00 H new ATOM 0 HD2 HIS A 99 4.198 2.494 3.395 1.00 0.00 H new ATOM 0 HE1 HIS A 99 7.005 0.614 0.830 1.00 0.00 H new