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= 0.113 USER MOD Set 1.2: A 82 CYS SG : rot -57:sc= 0.446 USER MOD Set 1.3: A 95 HIS : no HD1:sc= -3.57! C(o=-3.2!,f=-6.4!) USER MOD Set 1.4: A 99 HIS : no HE2:sc= -0.159 K(o=-3.2,f=-6.7) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 GLN : amide:sc= -0.705 X(o=-0.71,f=-0.34) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 SER OG : rot 180:sc= 0.0617 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= -0.657 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 76 -10.308 -2.488 4.320 1.00 0.00 N ATOM 108 CA VAL A 76 -9.127 -2.787 5.121 1.00 0.00 C ATOM 109 C VAL A 76 -8.027 -1.758 4.883 1.00 0.00 C ATOM 110 O VAL A 76 -7.851 -1.269 3.767 1.00 0.00 O ATOM 111 CB VAL A 76 -8.577 -4.191 4.810 1.00 0.00 C ATOM 112 CG1 VAL A 76 -9.641 -5.249 5.062 1.00 0.00 C ATOM 113 CG2 VAL A 76 -8.074 -4.260 3.376 1.00 0.00 C ATOM 0 HA VAL A 76 -9.436 -2.750 6.166 1.00 0.00 H new ATOM 0 HB VAL A 76 -7.737 -4.389 5.476 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -9.234 -6.235 4.837 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -9.949 -5.214 6.107 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -10.503 -5.058 4.423 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -7.689 -5.259 3.173 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -8.894 -4.041 2.692 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -7.278 -3.529 3.234 1.00 0.00 H new ATOM 123 N TYR A 77 -7.288 -1.436 5.939 1.00 0.00 N ATOM 124 CA TYR A 77 -6.205 -0.463 5.846 1.00 0.00 C ATOM 125 C TYR A 77 -5.068 -0.996 4.980 1.00 0.00 C ATOM 126 O TYR A 77 -4.142 -1.635 5.478 1.00 0.00 O ATOM 127 CB TYR A 77 -5.681 -0.118 7.240 1.00 0.00 C ATOM 128 CG TYR A 77 -6.429 1.016 7.905 1.00 0.00 C ATOM 129 CD1 TYR A 77 -7.816 1.082 7.856 1.00 0.00 C ATOM 130 CD2 TYR A 77 -5.748 2.020 8.583 1.00 0.00 C ATOM 131 CE1 TYR A 77 -8.503 2.116 8.461 1.00 0.00 C ATOM 132 CE2 TYR A 77 -6.428 3.057 9.192 1.00 0.00 C ATOM 133 CZ TYR A 77 -7.805 3.101 9.128 1.00 0.00 C ATOM 134 OH TYR A 77 -8.486 4.132 9.733 1.00 0.00 O ATOM 0 H TYR A 77 -7.419 -1.834 6.869 1.00 0.00 H new ATOM 0 HA TYR A 77 -6.600 0.440 5.380 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -5.744 -1.004 7.872 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -4.626 0.147 7.167 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -8.366 0.312 7.336 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -4.670 1.989 8.635 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -9.581 2.153 8.412 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -5.884 3.829 9.716 1.00 0.00 H new ATOM 0 HH TYR A 77 -7.847 4.740 10.160 1.00 0.00 H new ATOM 144 N GLU A 78 -5.146 -0.728 3.680 1.00 0.00 N ATOM 145 CA GLU A 78 -4.124 -1.180 2.744 1.00 0.00 C ATOM 146 C GLU A 78 -3.146 -0.054 2.421 1.00 0.00 C ATOM 147 O GLU A 78 -3.497 1.125 2.481 1.00 0.00 O ATOM 148 CB GLU A 78 -4.771 -1.694 1.456 1.00 0.00 C ATOM 149 CG GLU A 78 -3.886 -2.644 0.667 1.00 0.00 C ATOM 150 CD GLU A 78 -4.526 -3.096 -0.631 1.00 0.00 C ATOM 151 OE1 GLU A 78 -5.717 -3.469 -0.607 1.00 0.00 O ATOM 152 OE2 GLU A 78 -3.835 -3.075 -1.671 1.00 0.00 O ATOM 0 H GLU A 78 -5.906 -0.200 3.252 1.00 0.00 H new ATOM 0 HA GLU A 78 -3.572 -1.994 3.214 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -5.703 -2.202 1.705 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -5.030 -0.844 0.825 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -2.937 -2.154 0.448 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -3.660 -3.517 1.279 1.00 0.00 H new ATOM 159 N CYS A 79 -1.917 -0.425 2.078 1.00 0.00 N ATOM 160 CA CYS A 79 -0.887 0.551 1.746 1.00 0.00 C ATOM 161 C CYS A 79 -1.024 1.016 0.299 1.00 0.00 C ATOM 162 O CYS A 79 -1.065 0.201 -0.623 1.00 0.00 O ATOM 163 CB CYS A 79 0.503 -0.046 1.972 1.00 0.00 C ATOM 164 SG CYS A 79 1.852 1.179 1.945 1.00 0.00 S ATOM 0 H CYS A 79 -1.610 -1.396 2.023 1.00 0.00 H new ATOM 0 HA CYS A 79 -1.015 1.414 2.400 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.514 -0.561 2.932 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.693 -0.797 1.205 1.00 0.00 H new ATOM 0 HG CYS A 79 1.907 1.789 3.092 1.00 0.00 H new ATOM 169 N GLN A 80 -1.094 2.329 0.109 1.00 0.00 N ATOM 170 CA GLN A 80 -1.227 2.902 -1.226 1.00 0.00 C ATOM 171 C GLN A 80 0.129 3.342 -1.767 1.00 0.00 C ATOM 172 O GLN A 80 0.229 4.342 -2.476 1.00 0.00 O ATOM 173 CB GLN A 80 -2.190 4.091 -1.200 1.00 0.00 C ATOM 174 CG GLN A 80 -3.655 3.687 -1.206 1.00 0.00 C ATOM 175 CD GLN A 80 -4.069 2.973 0.066 1.00 0.00 C ATOM 176 OE1 GLN A 80 -4.273 1.759 0.071 1.00 0.00 O ATOM 177 NE2 GLN A 80 -4.196 3.725 1.153 1.00 0.00 N ATOM 0 H GLN A 80 -1.061 3.016 0.862 1.00 0.00 H new ATOM 0 HA GLN A 80 -1.628 2.133 -1.886 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -1.991 4.690 -0.312 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -1.993 4.726 -2.064 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -4.272 4.576 -1.337 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -3.845 3.038 -2.061 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -4.017 4.728 1.103 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -4.473 3.300 2.038 1.00 0.00 H new ATOM 186 N GLU A 81 1.170 2.588 -1.426 1.00 0.00 N ATOM 187 CA GLU A 81 2.520 2.902 -1.877 1.00 0.00 C ATOM 188 C GLU A 81 3.222 1.654 -2.404 1.00 0.00 C ATOM 189 O GLU A 81 3.826 1.673 -3.477 1.00 0.00 O ATOM 190 CB GLU A 81 3.334 3.515 -0.735 1.00 0.00 C ATOM 191 CG GLU A 81 3.234 5.029 -0.661 1.00 0.00 C ATOM 192 CD GLU A 81 4.292 5.725 -1.496 1.00 0.00 C ATOM 193 OE1 GLU A 81 5.417 5.191 -1.591 1.00 0.00 O ATOM 194 OE2 GLU A 81 3.995 6.802 -2.053 1.00 0.00 O ATOM 0 H GLU A 81 1.104 1.756 -0.839 1.00 0.00 H new ATOM 0 HA GLU A 81 2.445 3.625 -2.689 1.00 0.00 H new ATOM 0 HB2 GLU A 81 2.995 3.090 0.210 1.00 0.00 H new ATOM 0 HB3 GLU A 81 4.380 3.234 -0.854 1.00 0.00 H new ATOM 0 HG2 GLU A 81 2.246 5.341 -0.999 1.00 0.00 H new ATOM 0 HG3 GLU A 81 3.330 5.345 0.378 1.00 0.00 H new ATOM 201 N CYS A 82 3.139 0.569 -1.641 1.00 0.00 N ATOM 202 CA CYS A 82 3.766 -0.689 -2.028 1.00 0.00 C ATOM 203 C CYS A 82 2.715 -1.770 -2.267 1.00 0.00 C ATOM 204 O CYS A 82 2.932 -2.700 -3.043 1.00 0.00 O ATOM 205 CB CYS A 82 4.748 -1.147 -0.948 1.00 0.00 C ATOM 206 SG CYS A 82 3.956 -1.634 0.619 1.00 0.00 S ATOM 0 H CYS A 82 2.643 0.536 -0.750 1.00 0.00 H new ATOM 0 HA CYS A 82 4.310 -0.524 -2.958 1.00 0.00 H new ATOM 0 HB2 CYS A 82 5.323 -1.990 -1.329 1.00 0.00 H new ATOM 0 HB3 CYS A 82 5.456 -0.342 -0.750 1.00 0.00 H new ATOM 0 HG CYS A 82 3.250 -0.642 1.075 1.00 0.00 H new ATOM 211 N GLY A 83 1.576 -1.638 -1.595 1.00 0.00 N ATOM 212 CA GLY A 83 0.508 -2.610 -1.748 1.00 0.00 C ATOM 213 C GLY A 83 0.588 -3.724 -0.723 1.00 0.00 C ATOM 214 O GLY A 83 1.059 -4.822 -1.023 1.00 0.00 O ATOM 0 H GLY A 83 1.373 -0.876 -0.948 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -0.454 -2.106 -1.658 1.00 0.00 H new ATOM 0 HA3 GLY A 83 0.551 -3.038 -2.750 1.00 0.00 H new ATOM 218 N LYS A 84 0.127 -3.444 0.491 1.00 0.00 N ATOM 219 CA LYS A 84 0.148 -4.430 1.564 1.00 0.00 C ATOM 220 C LYS A 84 -1.015 -4.211 2.527 1.00 0.00 C ATOM 221 O LYS A 84 -1.233 -3.100 3.009 1.00 0.00 O ATOM 222 CB LYS A 84 1.474 -4.358 2.325 1.00 0.00 C ATOM 223 CG LYS A 84 2.634 -5.002 1.587 1.00 0.00 C ATOM 224 CD LYS A 84 3.924 -4.908 2.386 1.00 0.00 C ATOM 225 CE LYS A 84 4.867 -6.056 2.058 1.00 0.00 C ATOM 226 NZ LYS A 84 5.543 -5.861 0.746 1.00 0.00 N ATOM 0 H LYS A 84 -0.266 -2.541 0.756 1.00 0.00 H new ATOM 0 HA LYS A 84 0.046 -5.419 1.117 1.00 0.00 H new ATOM 0 HB2 LYS A 84 1.714 -3.313 2.521 1.00 0.00 H new ATOM 0 HB3 LYS A 84 1.355 -4.845 3.293 1.00 0.00 H new ATOM 0 HG2 LYS A 84 2.404 -6.049 1.388 1.00 0.00 H new ATOM 0 HG3 LYS A 84 2.767 -4.515 0.621 1.00 0.00 H new ATOM 0 HD2 LYS A 84 4.416 -3.959 2.174 1.00 0.00 H new ATOM 0 HD3 LYS A 84 3.695 -4.917 3.452 1.00 0.00 H new ATOM 0 HE2 LYS A 84 5.617 -6.145 2.843 1.00 0.00 H new ATOM 0 HE3 LYS A 84 4.308 -6.992 2.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 6.177 -6.664 0.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 4.828 -5.801 -0.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 6.097 -4.981 0.768 1.00 0.00 H new ATOM 240 N SER A 85 -1.758 -5.278 2.802 1.00 0.00 N ATOM 241 CA SER A 85 -2.901 -5.202 3.706 1.00 0.00 C ATOM 242 C SER A 85 -2.475 -5.479 5.144 1.00 0.00 C ATOM 243 O SER A 85 -1.537 -6.237 5.391 1.00 0.00 O ATOM 244 CB SER A 85 -3.981 -6.198 3.281 1.00 0.00 C ATOM 245 OG SER A 85 -3.408 -7.345 2.678 1.00 0.00 O ATOM 0 H SER A 85 -1.590 -6.205 2.412 1.00 0.00 H new ATOM 0 HA SER A 85 -3.308 -4.192 3.654 1.00 0.00 H new ATOM 0 HB2 SER A 85 -4.568 -6.495 4.150 1.00 0.00 H new ATOM 0 HB3 SER A 85 -4.666 -5.720 2.581 1.00 0.00 H new ATOM 0 HG SER A 85 -4.119 -7.967 2.417 1.00 0.00 H new ATOM 251 N PHE A 86 -3.172 -4.859 6.091 1.00 0.00 N ATOM 252 CA PHE A 86 -2.867 -5.037 7.506 1.00 0.00 C ATOM 253 C PHE A 86 -4.128 -5.376 8.295 1.00 0.00 C ATOM 254 O PHE A 86 -5.245 -5.157 7.826 1.00 0.00 O ATOM 255 CB PHE A 86 -2.222 -3.771 8.073 1.00 0.00 C ATOM 256 CG PHE A 86 -0.906 -3.431 7.433 1.00 0.00 C ATOM 257 CD1 PHE A 86 -0.863 -2.810 6.195 1.00 0.00 C ATOM 258 CD2 PHE A 86 0.287 -3.731 8.070 1.00 0.00 C ATOM 259 CE1 PHE A 86 0.347 -2.497 5.604 1.00 0.00 C ATOM 260 CE2 PHE A 86 1.500 -3.420 7.484 1.00 0.00 C ATOM 261 CZ PHE A 86 1.529 -2.800 6.250 1.00 0.00 C ATOM 0 H PHE A 86 -3.952 -4.229 5.904 1.00 0.00 H new ATOM 0 HA PHE A 86 -2.167 -5.867 7.600 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -2.908 -2.934 7.942 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -2.074 -3.897 9.145 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -1.784 -2.568 5.686 1.00 0.00 H new ATOM 0 HD2 PHE A 86 0.269 -4.214 9.036 1.00 0.00 H new ATOM 0 HE1 PHE A 86 0.368 -2.016 4.637 1.00 0.00 H new ATOM 0 HE2 PHE A 86 2.423 -3.661 7.990 1.00 0.00 H new ATOM 0 HZ PHE A 86 2.475 -2.553 5.791 1.00 0.00 H new ATOM 271 N ARG A 87 -3.940 -5.913 9.497 1.00 0.00 N ATOM 272 CA ARG A 87 -5.061 -6.285 10.351 1.00 0.00 C ATOM 273 C ARG A 87 -5.527 -5.095 11.185 1.00 0.00 C ATOM 274 O ARG A 87 -6.701 -4.727 11.157 1.00 0.00 O ATOM 275 CB ARG A 87 -4.668 -7.443 11.270 1.00 0.00 C ATOM 276 CG ARG A 87 -5.853 -8.118 11.941 1.00 0.00 C ATOM 277 CD ARG A 87 -6.501 -9.145 11.025 1.00 0.00 C ATOM 278 NE ARG A 87 -5.633 -10.296 10.793 1.00 0.00 N ATOM 279 CZ ARG A 87 -5.458 -11.274 11.674 1.00 0.00 C ATOM 280 NH1 ARG A 87 -6.088 -11.241 12.840 1.00 0.00 N ATOM 281 NH2 ARG A 87 -4.651 -12.288 11.390 1.00 0.00 N ATOM 0 H ARG A 87 -3.022 -6.100 9.901 1.00 0.00 H new ATOM 0 HA ARG A 87 -5.884 -6.602 9.710 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -4.118 -8.185 10.691 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -3.989 -7.072 12.038 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -5.524 -8.604 12.859 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -6.589 -7.366 12.224 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -7.440 -9.482 11.465 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -6.745 -8.677 10.071 1.00 0.00 H new ATOM 0 HE ARG A 87 -5.134 -10.352 9.905 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -6.709 -10.463 13.062 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -5.952 -11.994 13.515 1.00 0.00 H new ATOM 0 HH21 ARG A 87 -4.164 -12.317 10.494 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -4.517 -13.039 12.068 1.00 0.00 H new ATOM 295 N GLN A 88 -4.598 -4.499 11.927 1.00 0.00 N ATOM 296 CA GLN A 88 -4.914 -3.352 12.770 1.00 0.00 C ATOM 297 C GLN A 88 -4.525 -2.048 12.083 1.00 0.00 C ATOM 298 O GLN A 88 -3.549 -1.995 11.333 1.00 0.00 O ATOM 299 CB GLN A 88 -4.196 -3.468 14.115 1.00 0.00 C ATOM 300 CG GLN A 88 -4.734 -4.582 14.999 1.00 0.00 C ATOM 301 CD GLN A 88 -3.738 -5.025 16.052 1.00 0.00 C ATOM 302 OE1 GLN A 88 -2.901 -5.894 15.805 1.00 0.00 O ATOM 303 NE2 GLN A 88 -3.823 -4.429 17.235 1.00 0.00 N ATOM 0 H GLN A 88 -3.621 -4.792 11.961 1.00 0.00 H new ATOM 0 HA GLN A 88 -5.991 -3.344 12.941 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -3.134 -3.638 13.937 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -4.283 -2.520 14.646 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -5.647 -4.243 15.488 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -5.003 -5.436 14.377 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -4.532 -3.714 17.396 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -3.179 -4.686 17.983 1.00 0.00 H new ATOM 312 N LYS A 89 -5.294 -0.996 12.342 1.00 0.00 N ATOM 313 CA LYS A 89 -5.029 0.311 11.750 1.00 0.00 C ATOM 314 C LYS A 89 -3.610 0.772 12.063 1.00 0.00 C ATOM 315 O LYS A 89 -2.869 1.183 11.170 1.00 0.00 O ATOM 316 CB LYS A 89 -6.037 1.340 12.266 1.00 0.00 C ATOM 317 CG LYS A 89 -7.481 0.990 11.949 1.00 0.00 C ATOM 318 CD LYS A 89 -8.446 1.986 12.569 1.00 0.00 C ATOM 319 CE LYS A 89 -9.888 1.522 12.438 1.00 0.00 C ATOM 320 NZ LYS A 89 -10.840 2.489 13.050 1.00 0.00 N ATOM 0 H LYS A 89 -6.106 -1.022 12.958 1.00 0.00 H new ATOM 0 HA LYS A 89 -5.132 0.221 10.669 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -5.924 1.437 13.346 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.804 2.313 11.833 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.622 0.970 10.868 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -7.703 -0.011 12.318 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -8.201 2.123 13.622 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -8.330 2.956 12.085 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -10.132 1.390 11.384 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -10.001 0.549 12.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -11.812 2.136 12.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -10.623 2.597 14.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -10.751 3.411 12.577 1.00 0.00 H new ATOM 334 N GLY A 90 -3.236 0.701 13.337 1.00 0.00 N ATOM 335 CA GLY A 90 -1.905 1.114 13.744 1.00 0.00 C ATOM 336 C GLY A 90 -0.815 0.402 12.968 1.00 0.00 C ATOM 337 O GLY A 90 0.243 0.974 12.704 1.00 0.00 O ATOM 0 H GLY A 90 -3.831 0.365 14.094 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -1.803 2.190 13.604 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -1.777 0.918 14.808 1.00 0.00 H new ATOM 341 N SER A 91 -1.071 -0.850 12.604 1.00 0.00 N ATOM 342 CA SER A 91 -0.100 -1.644 11.859 1.00 0.00 C ATOM 343 C SER A 91 0.379 -0.893 10.620 1.00 0.00 C ATOM 344 O SER A 91 1.580 -0.737 10.400 1.00 0.00 O ATOM 345 CB SER A 91 -0.712 -2.986 11.452 1.00 0.00 C ATOM 346 OG SER A 91 -1.291 -3.641 12.566 1.00 0.00 O ATOM 0 H SER A 91 -1.943 -1.337 12.813 1.00 0.00 H new ATOM 0 HA SER A 91 0.758 -1.826 12.506 1.00 0.00 H new ATOM 0 HB2 SER A 91 -1.470 -2.826 10.686 1.00 0.00 H new ATOM 0 HB3 SER A 91 0.057 -3.621 11.012 1.00 0.00 H new ATOM 0 HG SER A 91 -1.677 -4.495 12.279 1.00 0.00 H new ATOM 352 N LEU A 92 -0.570 -0.430 9.813 1.00 0.00 N ATOM 353 CA LEU A 92 -0.247 0.305 8.595 1.00 0.00 C ATOM 354 C LEU A 92 0.431 1.631 8.924 1.00 0.00 C ATOM 355 O LEU A 92 1.420 2.008 8.295 1.00 0.00 O ATOM 356 CB LEU A 92 -1.514 0.555 7.776 1.00 0.00 C ATOM 357 CG LEU A 92 -1.382 1.550 6.622 1.00 0.00 C ATOM 358 CD1 LEU A 92 -0.331 1.079 5.629 1.00 0.00 C ATOM 359 CD2 LEU A 92 -2.723 1.745 5.930 1.00 0.00 C ATOM 0 H LEU A 92 -1.569 -0.551 9.980 1.00 0.00 H new ATOM 0 HA LEU A 92 0.444 -0.299 8.007 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -1.854 -0.398 7.371 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -2.293 0.912 8.449 1.00 0.00 H new ATOM 0 HG LEU A 92 -1.063 2.509 7.029 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -0.251 1.799 4.815 1.00 0.00 H new ATOM 0 HD12 LEU A 92 0.632 0.992 6.132 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -0.620 0.108 5.227 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -2.610 2.456 5.112 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -3.071 0.790 5.536 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -3.450 2.129 6.646 1.00 0.00 H new ATOM 371 N THR A 93 -0.107 2.336 9.914 1.00 0.00 N ATOM 372 CA THR A 93 0.445 3.620 10.327 1.00 0.00 C ATOM 373 C THR A 93 1.940 3.511 10.606 1.00 0.00 C ATOM 374 O THR A 93 2.714 4.401 10.251 1.00 0.00 O ATOM 375 CB THR A 93 -0.262 4.157 11.586 1.00 0.00 C ATOM 376 OG1 THR A 93 -1.671 4.261 11.349 1.00 0.00 O ATOM 377 CG2 THR A 93 0.293 5.518 11.979 1.00 0.00 C ATOM 0 H THR A 93 -0.925 2.039 10.445 1.00 0.00 H new ATOM 0 HA THR A 93 0.281 4.314 9.503 1.00 0.00 H new ATOM 0 HB THR A 93 -0.082 3.459 12.403 1.00 0.00 H new ATOM 0 HG1 THR A 93 -2.114 4.601 12.154 1.00 0.00 H new ATOM 0 HG21 THR A 93 -0.221 5.877 12.870 1.00 0.00 H new ATOM 0 HG22 THR A 93 1.360 5.430 12.186 1.00 0.00 H new ATOM 0 HG23 THR A 93 0.139 6.223 11.162 1.00 0.00 H new ATOM 385 N LEU A 94 2.340 2.416 11.242 1.00 0.00 N ATOM 386 CA LEU A 94 3.744 2.190 11.568 1.00 0.00 C ATOM 387 C LEU A 94 4.541 1.827 10.319 1.00 0.00 C ATOM 388 O LEU A 94 5.744 2.081 10.241 1.00 0.00 O ATOM 389 CB LEU A 94 3.874 1.079 12.611 1.00 0.00 C ATOM 390 CG LEU A 94 3.787 1.517 14.073 1.00 0.00 C ATOM 391 CD1 LEU A 94 3.602 0.312 14.981 1.00 0.00 C ATOM 392 CD2 LEU A 94 5.031 2.299 14.470 1.00 0.00 C ATOM 0 H LEU A 94 1.712 1.670 11.542 1.00 0.00 H new ATOM 0 HA LEU A 94 4.149 3.114 11.979 1.00 0.00 H new ATOM 0 HB2 LEU A 94 3.093 0.342 12.426 1.00 0.00 H new ATOM 0 HB3 LEU A 94 4.829 0.576 12.460 1.00 0.00 H new ATOM 0 HG LEU A 94 2.920 2.168 14.186 1.00 0.00 H new ATOM 0 HD11 LEU A 94 3.542 0.643 16.018 1.00 0.00 H new ATOM 0 HD12 LEU A 94 2.682 -0.208 14.713 1.00 0.00 H new ATOM 0 HD13 LEU A 94 4.449 -0.365 14.865 1.00 0.00 H new ATOM 0 HD21 LEU A 94 4.952 2.603 15.514 1.00 0.00 H new ATOM 0 HD22 LEU A 94 5.912 1.671 14.341 1.00 0.00 H new ATOM 0 HD23 LEU A 94 5.121 3.184 13.840 1.00 0.00 H new ATOM 404 N HIS A 95 3.863 1.233 9.342 1.00 0.00 N ATOM 405 CA HIS A 95 4.507 0.837 8.095 1.00 0.00 C ATOM 406 C HIS A 95 4.877 2.061 7.262 1.00 0.00 C ATOM 407 O HIS A 95 5.835 2.030 6.490 1.00 0.00 O ATOM 408 CB HIS A 95 3.588 -0.083 7.290 1.00 0.00 C ATOM 409 CG HIS A 95 4.098 -0.386 5.916 1.00 0.00 C ATOM 410 ND1 HIS A 95 5.144 -1.253 5.675 1.00 0.00 N ATOM 411 CD2 HIS A 95 3.700 0.065 4.703 1.00 0.00 C ATOM 412 CE1 HIS A 95 5.367 -1.319 4.375 1.00 0.00 C ATOM 413 NE2 HIS A 95 4.504 -0.529 3.763 1.00 0.00 N ATOM 0 H HIS A 95 2.868 1.015 9.390 1.00 0.00 H new ATOM 0 HA HIS A 95 5.421 0.298 8.343 1.00 0.00 H new ATOM 0 HB2 HIS A 95 3.457 -1.018 7.834 1.00 0.00 H new ATOM 0 HB3 HIS A 95 2.604 0.380 7.210 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.898 0.763 4.511 1.00 0.00 H new ATOM 0 HE1 HIS A 95 6.126 -1.918 3.894 1.00 0.00 H new ATOM 0 HE2 HIS A 95 4.445 -0.384 2.755 1.00 0.00 H new ATOM 421 N GLU A 96 4.111 3.135 7.425 1.00 0.00 N ATOM 422 CA GLU A 96 4.359 4.368 6.686 1.00 0.00 C ATOM 423 C GLU A 96 5.751 4.913 6.989 1.00 0.00 C ATOM 424 O GLU A 96 6.303 5.698 6.218 1.00 0.00 O ATOM 425 CB GLU A 96 3.301 5.417 7.033 1.00 0.00 C ATOM 426 CG GLU A 96 1.903 5.051 6.564 1.00 0.00 C ATOM 427 CD GLU A 96 0.908 6.179 6.758 1.00 0.00 C ATOM 428 OE1 GLU A 96 1.242 7.147 7.474 1.00 0.00 O ATOM 429 OE2 GLU A 96 -0.203 6.094 6.196 1.00 0.00 O ATOM 0 H GLU A 96 3.315 3.177 8.061 1.00 0.00 H new ATOM 0 HA GLU A 96 4.301 4.142 5.621 1.00 0.00 H new ATOM 0 HB2 GLU A 96 3.286 5.562 8.113 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.587 6.370 6.587 1.00 0.00 H new ATOM 0 HG2 GLU A 96 1.937 4.779 5.509 1.00 0.00 H new ATOM 0 HG3 GLU A 96 1.560 4.171 7.109 1.00 0.00 H new ATOM 436 N ARG A 97 6.313 4.492 8.118 1.00 0.00 N ATOM 437 CA ARG A 97 7.639 4.939 8.525 1.00 0.00 C ATOM 438 C ARG A 97 8.650 4.738 7.399 1.00 0.00 C ATOM 439 O ARG A 97 9.329 5.679 6.987 1.00 0.00 O ATOM 440 CB ARG A 97 8.095 4.182 9.774 1.00 0.00 C ATOM 441 CG ARG A 97 7.562 4.770 11.070 1.00 0.00 C ATOM 442 CD ARG A 97 7.892 3.884 12.261 1.00 0.00 C ATOM 443 NE ARG A 97 9.332 3.703 12.426 1.00 0.00 N ATOM 444 CZ ARG A 97 10.132 4.621 12.956 1.00 0.00 C ATOM 445 NH1 ARG A 97 9.636 5.778 13.370 1.00 0.00 N ATOM 446 NH2 ARG A 97 11.432 4.382 13.073 1.00 0.00 N ATOM 0 H ARG A 97 5.870 3.842 8.767 1.00 0.00 H new ATOM 0 HA ARG A 97 7.582 6.003 8.754 1.00 0.00 H new ATOM 0 HB2 ARG A 97 7.774 3.143 9.697 1.00 0.00 H new ATOM 0 HB3 ARG A 97 9.184 4.177 9.808 1.00 0.00 H new ATOM 0 HG2 ARG A 97 7.988 5.761 11.223 1.00 0.00 H new ATOM 0 HG3 ARG A 97 6.482 4.895 10.997 1.00 0.00 H new ATOM 0 HD2 ARG A 97 7.476 4.325 13.167 1.00 0.00 H new ATOM 0 HD3 ARG A 97 7.417 2.912 12.132 1.00 0.00 H new ATOM 0 HE ARG A 97 9.746 2.823 12.117 1.00 0.00 H new ATOM 0 HH11 ARG A 97 8.637 5.965 13.282 1.00 0.00 H new ATOM 0 HH12 ARG A 97 10.253 6.481 13.777 1.00 0.00 H new ATOM 0 HH21 ARG A 97 11.818 3.493 12.756 1.00 0.00 H new ATOM 0 HH22 ARG A 97 12.046 5.088 13.480 1.00 0.00 H new ATOM 460 N ILE A 98 8.743 3.508 6.907 1.00 0.00 N ATOM 461 CA ILE A 98 9.669 3.185 5.829 1.00 0.00 C ATOM 462 C ILE A 98 9.309 3.935 4.551 1.00 0.00 C ATOM 463 O ILE A 98 10.138 4.088 3.653 1.00 0.00 O ATOM 464 CB ILE A 98 9.686 1.673 5.535 1.00 0.00 C ATOM 465 CG1 ILE A 98 8.279 1.184 5.183 1.00 0.00 C ATOM 466 CG2 ILE A 98 10.235 0.907 6.729 1.00 0.00 C ATOM 467 CD1 ILE A 98 8.268 0.021 4.216 1.00 0.00 C ATOM 0 H ILE A 98 8.188 2.718 7.238 1.00 0.00 H new ATOM 0 HA ILE A 98 10.660 3.494 6.162 1.00 0.00 H new ATOM 0 HB ILE A 98 10.338 1.491 4.681 1.00 0.00 H new ATOM 0 HG12 ILE A 98 7.766 0.890 6.098 1.00 0.00 H new ATOM 0 HG13 ILE A 98 7.713 2.010 4.752 1.00 0.00 H new ATOM 0 HG21 ILE A 98 10.241 -0.160 6.506 1.00 0.00 H new ATOM 0 HG22 ILE A 98 11.252 1.239 6.938 1.00 0.00 H new ATOM 0 HG23 ILE A 98 9.607 1.092 7.600 1.00 0.00 H new ATOM 0 HD11 ILE A 98 7.238 -0.273 4.012 1.00 0.00 H new ATOM 0 HD12 ILE A 98 8.752 0.317 3.285 1.00 0.00 H new ATOM 0 HD13 ILE A 98 8.805 -0.821 4.653 1.00 0.00 H new ATOM 479 N HIS A 99 8.067 4.403 4.476 1.00 0.00 N ATOM 480 CA HIS A 99 7.597 5.141 3.309 1.00 0.00 C ATOM 481 C HIS A 99 7.755 6.644 3.517 1.00 0.00 C ATOM 482 O HIS A 99 6.774 7.389 3.514 1.00 0.00 O ATOM 483 CB HIS A 99 6.134 4.805 3.022 1.00 0.00 C ATOM 484 CG HIS A 99 5.942 3.469 2.372 1.00 0.00 C ATOM 485 ND1 HIS A 99 6.848 2.927 1.485 1.00 0.00 N ATOM 486 CD2 HIS A 99 4.942 2.564 2.487 1.00 0.00 C ATOM 487 CE1 HIS A 99 6.413 1.747 1.081 1.00 0.00 C ATOM 488 NE2 HIS A 99 5.258 1.503 1.674 1.00 0.00 N ATOM 0 H HIS A 99 7.368 4.284 5.209 1.00 0.00 H new ATOM 0 HA HIS A 99 8.204 4.845 2.454 1.00 0.00 H new ATOM 0 HB2 HIS A 99 5.574 4.829 3.957 1.00 0.00 H new ATOM 0 HB3 HIS A 99 5.712 5.577 2.378 1.00 0.00 H new ATOM 0 HD1 HIS A 99 7.718 3.368 1.187 1.00 0.00 H new ATOM 0 HD2 HIS A 99 4.060 2.659 3.103 1.00 0.00 H new ATOM 0 HE1 HIS A 99 6.916 1.093 0.384 1.00 0.00 H new