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= 0.48 USER MOD Set 1.2: A 82 CYS SG : rot -51:sc= 1.16 USER MOD Set 1.3: A 95 HIS : no HD1:sc= 0.0234 K(o=1.7,f=-3.8!) USER MOD Set 1.4: A 99 HIS : no HD1:sc= 0.00366 K(o=1.7,f=-0.27) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 84 LYS NZ :NH3+ -163:sc=-0.00892 (180deg=-0.132) USER MOD Single : A 85 SER OG : rot 180:sc= 0.065 USER MOD Single : A 88 GLN : amide:sc= -0.577 K(o=-0.58,f=-2.6!) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 SER OG : rot 180:sc= -0.268 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 76 -10.432 -2.404 4.493 1.00 0.00 N ATOM 108 CA VAL A 76 -9.200 -2.749 5.192 1.00 0.00 C ATOM 109 C VAL A 76 -8.111 -1.715 4.929 1.00 0.00 C ATOM 110 O VAL A 76 -8.075 -1.092 3.868 1.00 0.00 O ATOM 111 CB VAL A 76 -8.686 -4.138 4.770 1.00 0.00 C ATOM 112 CG1 VAL A 76 -9.625 -5.228 5.263 1.00 0.00 C ATOM 113 CG2 VAL A 76 -8.521 -4.209 3.259 1.00 0.00 C ATOM 0 HA VAL A 76 -9.433 -2.764 6.257 1.00 0.00 H new ATOM 0 HB VAL A 76 -7.710 -4.299 5.227 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -9.245 -6.202 4.955 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -9.687 -5.190 6.351 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -10.617 -5.074 4.837 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -8.157 -5.197 2.979 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -9.483 -4.027 2.779 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -7.805 -3.454 2.935 1.00 0.00 H new ATOM 123 N TYR A 77 -7.225 -1.537 5.903 1.00 0.00 N ATOM 124 CA TYR A 77 -6.135 -0.576 5.778 1.00 0.00 C ATOM 125 C TYR A 77 -5.020 -1.129 4.895 1.00 0.00 C ATOM 126 O TYR A 77 -4.006 -1.618 5.392 1.00 0.00 O ATOM 127 CB TYR A 77 -5.580 -0.221 7.158 1.00 0.00 C ATOM 128 CG TYR A 77 -6.315 0.915 7.833 1.00 0.00 C ATOM 129 CD1 TYR A 77 -7.704 0.969 7.829 1.00 0.00 C ATOM 130 CD2 TYR A 77 -5.622 1.935 8.472 1.00 0.00 C ATOM 131 CE1 TYR A 77 -8.380 2.005 8.443 1.00 0.00 C ATOM 132 CE2 TYR A 77 -6.290 2.974 9.091 1.00 0.00 C ATOM 133 CZ TYR A 77 -7.669 3.005 9.073 1.00 0.00 C ATOM 134 OH TYR A 77 -8.338 4.039 9.686 1.00 0.00 O ATOM 0 H TYR A 77 -7.240 -2.045 6.787 1.00 0.00 H new ATOM 0 HA TYR A 77 -6.531 0.326 5.310 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -5.627 -1.103 7.797 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -4.528 0.046 7.059 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -8.264 0.187 7.337 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -4.542 1.916 8.485 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -9.460 2.032 8.430 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -5.736 3.758 9.586 1.00 0.00 H new ATOM 0 HH TYR A 77 -7.690 4.658 10.083 1.00 0.00 H new ATOM 144 N GLU A 78 -5.216 -1.046 3.583 1.00 0.00 N ATOM 145 CA GLU A 78 -4.228 -1.538 2.631 1.00 0.00 C ATOM 146 C GLU A 78 -3.277 -0.421 2.208 1.00 0.00 C ATOM 147 O GLU A 78 -3.709 0.648 1.778 1.00 0.00 O ATOM 148 CB GLU A 78 -4.921 -2.125 1.400 1.00 0.00 C ATOM 149 CG GLU A 78 -4.111 -3.205 0.702 1.00 0.00 C ATOM 150 CD GLU A 78 -4.396 -3.279 -0.785 1.00 0.00 C ATOM 151 OE1 GLU A 78 -5.514 -3.694 -1.155 1.00 0.00 O ATOM 152 OE2 GLU A 78 -3.501 -2.922 -1.579 1.00 0.00 O ATOM 0 H GLU A 78 -6.050 -0.643 3.156 1.00 0.00 H new ATOM 0 HA GLU A 78 -3.648 -2.321 3.120 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -5.883 -2.541 1.699 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -5.127 -1.322 0.692 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -3.049 -3.014 0.855 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -4.330 -4.170 1.159 1.00 0.00 H new ATOM 159 N CYS A 79 -1.979 -0.678 2.335 1.00 0.00 N ATOM 160 CA CYS A 79 -0.966 0.304 1.968 1.00 0.00 C ATOM 161 C CYS A 79 -1.162 0.776 0.531 1.00 0.00 C ATOM 162 O CYS A 79 -1.270 -0.034 -0.390 1.00 0.00 O ATOM 163 CB CYS A 79 0.434 -0.291 2.135 1.00 0.00 C ATOM 164 SG CYS A 79 1.779 0.933 2.029 1.00 0.00 S ATOM 0 H CYS A 79 -1.604 -1.558 2.689 1.00 0.00 H new ATOM 0 HA CYS A 79 -1.070 1.163 2.631 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.490 -0.794 3.100 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.588 -1.051 1.369 1.00 0.00 H new ATOM 0 HG CYS A 79 1.888 1.557 3.164 1.00 0.00 H new ATOM 169 N GLN A 80 -1.206 2.092 0.347 1.00 0.00 N ATOM 170 CA GLN A 80 -1.389 2.672 -0.978 1.00 0.00 C ATOM 171 C GLN A 80 -0.065 3.182 -1.537 1.00 0.00 C ATOM 172 O GLN A 80 -0.036 4.125 -2.327 1.00 0.00 O ATOM 173 CB GLN A 80 -2.406 3.814 -0.922 1.00 0.00 C ATOM 174 CG GLN A 80 -3.765 3.392 -0.387 1.00 0.00 C ATOM 175 CD GLN A 80 -4.737 4.551 -0.285 1.00 0.00 C ATOM 176 OE1 GLN A 80 -4.333 5.703 -0.122 1.00 0.00 O ATOM 177 NE2 GLN A 80 -6.027 4.252 -0.381 1.00 0.00 N ATOM 0 H GLN A 80 -1.117 2.776 1.098 1.00 0.00 H new ATOM 0 HA GLN A 80 -1.765 1.892 -1.640 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -2.010 4.612 -0.294 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -2.531 4.228 -1.923 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -4.186 2.626 -1.038 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -3.640 2.940 0.597 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -6.317 3.284 -0.516 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -6.728 4.991 -0.320 1.00 0.00 H new ATOM 186 N GLU A 81 1.029 2.552 -1.121 1.00 0.00 N ATOM 187 CA GLU A 81 2.357 2.943 -1.581 1.00 0.00 C ATOM 188 C GLU A 81 3.098 1.752 -2.181 1.00 0.00 C ATOM 189 O GLU A 81 3.662 1.843 -3.272 1.00 0.00 O ATOM 190 CB GLU A 81 3.168 3.532 -0.424 1.00 0.00 C ATOM 191 CG GLU A 81 2.942 5.021 -0.219 1.00 0.00 C ATOM 192 CD GLU A 81 3.143 5.448 1.222 1.00 0.00 C ATOM 193 OE1 GLU A 81 2.589 4.782 2.122 1.00 0.00 O ATOM 194 OE2 GLU A 81 3.855 6.448 1.450 1.00 0.00 O ATOM 0 H GLU A 81 1.022 1.769 -0.467 1.00 0.00 H new ATOM 0 HA GLU A 81 2.237 3.701 -2.355 1.00 0.00 H new ATOM 0 HB2 GLU A 81 2.911 3.004 0.494 1.00 0.00 H new ATOM 0 HB3 GLU A 81 4.228 3.356 -0.607 1.00 0.00 H new ATOM 0 HG2 GLU A 81 3.625 5.580 -0.858 1.00 0.00 H new ATOM 0 HG3 GLU A 81 1.930 5.278 -0.532 1.00 0.00 H new ATOM 201 N CYS A 82 3.093 0.636 -1.461 1.00 0.00 N ATOM 202 CA CYS A 82 3.765 -0.574 -1.920 1.00 0.00 C ATOM 203 C CYS A 82 2.761 -1.700 -2.150 1.00 0.00 C ATOM 204 O CYS A 82 2.997 -2.602 -2.952 1.00 0.00 O ATOM 205 CB CYS A 82 4.819 -1.015 -0.902 1.00 0.00 C ATOM 206 SG CYS A 82 4.127 -1.588 0.683 1.00 0.00 S ATOM 0 H CYS A 82 2.631 0.544 -0.556 1.00 0.00 H new ATOM 0 HA CYS A 82 4.256 -0.350 -2.867 1.00 0.00 H new ATOM 0 HB2 CYS A 82 5.416 -1.817 -1.337 1.00 0.00 H new ATOM 0 HB3 CYS A 82 5.495 -0.182 -0.711 1.00 0.00 H new ATOM 0 HG CYS A 82 3.289 -0.703 1.136 1.00 0.00 H new ATOM 211 N GLY A 83 1.639 -1.639 -1.440 1.00 0.00 N ATOM 212 CA GLY A 83 0.616 -2.659 -1.580 1.00 0.00 C ATOM 213 C GLY A 83 0.733 -3.746 -0.531 1.00 0.00 C ATOM 214 O GLY A 83 1.357 -4.782 -0.766 1.00 0.00 O ATOM 0 H GLY A 83 1.420 -0.902 -0.770 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -0.368 -2.195 -1.509 1.00 0.00 H new ATOM 0 HA3 GLY A 83 0.687 -3.106 -2.571 1.00 0.00 H new ATOM 218 N LYS A 84 0.134 -3.512 0.632 1.00 0.00 N ATOM 219 CA LYS A 84 0.174 -4.479 1.722 1.00 0.00 C ATOM 220 C LYS A 84 -1.010 -4.285 2.665 1.00 0.00 C ATOM 221 O LYS A 84 -1.205 -3.202 3.216 1.00 0.00 O ATOM 222 CB LYS A 84 1.485 -4.349 2.499 1.00 0.00 C ATOM 223 CG LYS A 84 2.668 -5.009 1.812 1.00 0.00 C ATOM 224 CD LYS A 84 3.819 -5.235 2.778 1.00 0.00 C ATOM 225 CE LYS A 84 4.714 -6.377 2.321 1.00 0.00 C ATOM 226 NZ LYS A 84 4.064 -7.703 2.515 1.00 0.00 N ATOM 0 H LYS A 84 -0.385 -2.660 0.844 1.00 0.00 H new ATOM 0 HA LYS A 84 0.113 -5.478 1.290 1.00 0.00 H new ATOM 0 HB2 LYS A 84 1.706 -3.292 2.648 1.00 0.00 H new ATOM 0 HB3 LYS A 84 1.357 -4.791 3.487 1.00 0.00 H new ATOM 0 HG2 LYS A 84 2.357 -5.963 1.386 1.00 0.00 H new ATOM 0 HG3 LYS A 84 3.004 -4.385 0.984 1.00 0.00 H new ATOM 0 HD2 LYS A 84 4.408 -4.322 2.864 1.00 0.00 H new ATOM 0 HD3 LYS A 84 3.425 -5.455 3.770 1.00 0.00 H new ATOM 0 HE2 LYS A 84 4.962 -6.245 1.268 1.00 0.00 H new ATOM 0 HE3 LYS A 84 5.652 -6.348 2.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 4.784 -8.452 2.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 3.595 -7.727 3.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 3.358 -7.856 1.767 1.00 0.00 H new ATOM 240 N SER A 85 -1.796 -5.341 2.846 1.00 0.00 N ATOM 241 CA SER A 85 -2.961 -5.286 3.720 1.00 0.00 C ATOM 242 C SER A 85 -2.545 -5.365 5.186 1.00 0.00 C ATOM 243 O SER A 85 -1.566 -6.026 5.531 1.00 0.00 O ATOM 244 CB SER A 85 -3.927 -6.426 3.391 1.00 0.00 C ATOM 245 OG SER A 85 -3.223 -7.606 3.044 1.00 0.00 O ATOM 0 H SER A 85 -1.647 -6.245 2.399 1.00 0.00 H new ATOM 0 HA SER A 85 -3.464 -4.333 3.553 1.00 0.00 H new ATOM 0 HB2 SER A 85 -4.570 -6.621 4.249 1.00 0.00 H new ATOM 0 HB3 SER A 85 -4.576 -6.130 2.567 1.00 0.00 H new ATOM 0 HG SER A 85 -3.862 -8.320 2.840 1.00 0.00 H new ATOM 251 N PHE A 86 -3.296 -4.684 6.045 1.00 0.00 N ATOM 252 CA PHE A 86 -3.006 -4.675 7.474 1.00 0.00 C ATOM 253 C PHE A 86 -4.285 -4.837 8.290 1.00 0.00 C ATOM 254 O PHE A 86 -5.159 -3.969 8.273 1.00 0.00 O ATOM 255 CB PHE A 86 -2.300 -3.375 7.865 1.00 0.00 C ATOM 256 CG PHE A 86 -0.900 -3.270 7.331 1.00 0.00 C ATOM 257 CD1 PHE A 86 0.161 -3.844 8.013 1.00 0.00 C ATOM 258 CD2 PHE A 86 -0.644 -2.597 6.147 1.00 0.00 C ATOM 259 CE1 PHE A 86 1.450 -3.749 7.524 1.00 0.00 C ATOM 260 CE2 PHE A 86 0.643 -2.499 5.653 1.00 0.00 C ATOM 261 CZ PHE A 86 1.692 -3.075 6.343 1.00 0.00 C ATOM 0 H PHE A 86 -4.110 -4.131 5.776 1.00 0.00 H new ATOM 0 HA PHE A 86 -2.348 -5.517 7.691 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -2.884 -2.530 7.500 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -2.273 -3.298 8.952 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -0.022 -4.372 8.937 1.00 0.00 H new ATOM 0 HD2 PHE A 86 -1.460 -2.144 5.604 1.00 0.00 H new ATOM 0 HE1 PHE A 86 2.268 -4.202 8.065 1.00 0.00 H new ATOM 0 HE2 PHE A 86 0.828 -1.973 4.728 1.00 0.00 H new ATOM 0 HZ PHE A 86 2.699 -2.998 5.960 1.00 0.00 H new ATOM 271 N ARG A 87 -4.389 -5.954 9.003 1.00 0.00 N ATOM 272 CA ARG A 87 -5.561 -6.231 9.823 1.00 0.00 C ATOM 273 C ARG A 87 -5.770 -5.132 10.862 1.00 0.00 C ATOM 274 O ARG A 87 -6.900 -4.842 11.252 1.00 0.00 O ATOM 275 CB ARG A 87 -5.414 -7.585 10.520 1.00 0.00 C ATOM 276 CG ARG A 87 -4.404 -7.578 11.657 1.00 0.00 C ATOM 277 CD ARG A 87 -3.938 -8.985 11.995 1.00 0.00 C ATOM 278 NE ARG A 87 -3.227 -9.034 13.270 1.00 0.00 N ATOM 279 CZ ARG A 87 -1.948 -8.701 13.411 1.00 0.00 C ATOM 280 NH1 ARG A 87 -1.245 -8.297 12.362 1.00 0.00 N ATOM 281 NH2 ARG A 87 -1.371 -8.772 14.604 1.00 0.00 N ATOM 0 H ARG A 87 -3.675 -6.682 9.029 1.00 0.00 H new ATOM 0 HA ARG A 87 -6.432 -6.259 9.169 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -6.385 -7.891 10.910 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -5.116 -8.332 9.785 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -3.546 -6.966 11.379 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -4.851 -7.119 12.539 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -4.799 -9.653 12.034 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -3.286 -9.351 11.202 1.00 0.00 H new ATOM 0 HE ARG A 87 -3.740 -9.340 14.097 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -1.686 -8.241 11.444 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -0.264 -8.042 12.473 1.00 0.00 H new ATOM 0 HH21 ARG A 87 -1.909 -9.082 15.413 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -0.389 -8.516 14.712 1.00 0.00 H new ATOM 295 N GLN A 88 -4.672 -4.527 11.304 1.00 0.00 N ATOM 296 CA GLN A 88 -4.736 -3.462 12.298 1.00 0.00 C ATOM 297 C GLN A 88 -4.500 -2.101 11.652 1.00 0.00 C ATOM 298 O GLN A 88 -3.808 -1.993 10.639 1.00 0.00 O ATOM 299 CB GLN A 88 -3.704 -3.703 13.401 1.00 0.00 C ATOM 300 CG GLN A 88 -3.947 -4.976 14.195 1.00 0.00 C ATOM 301 CD GLN A 88 -5.390 -5.123 14.634 1.00 0.00 C ATOM 302 OE1 GLN A 88 -6.008 -6.170 14.436 1.00 0.00 O ATOM 303 NE2 GLN A 88 -5.937 -4.073 15.234 1.00 0.00 N ATOM 0 H GLN A 88 -3.729 -4.756 10.990 1.00 0.00 H new ATOM 0 HA GLN A 88 -5.734 -3.467 12.737 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -2.711 -3.748 12.954 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -3.709 -2.853 14.083 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -3.666 -5.837 13.589 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -3.302 -4.981 15.073 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -5.389 -3.225 15.378 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -6.906 -4.114 15.551 1.00 0.00 H new ATOM 312 N LYS A 89 -5.079 -1.062 12.245 1.00 0.00 N ATOM 313 CA LYS A 89 -4.932 0.294 11.729 1.00 0.00 C ATOM 314 C LYS A 89 -3.524 0.823 11.985 1.00 0.00 C ATOM 315 O LYS A 89 -2.805 1.179 11.052 1.00 0.00 O ATOM 316 CB LYS A 89 -5.963 1.222 12.375 1.00 0.00 C ATOM 317 CG LYS A 89 -7.373 1.026 11.847 1.00 0.00 C ATOM 318 CD LYS A 89 -8.082 -0.114 12.560 1.00 0.00 C ATOM 319 CE LYS A 89 -9.575 -0.111 12.268 1.00 0.00 C ATOM 320 NZ LYS A 89 -9.875 -0.648 10.911 1.00 0.00 N ATOM 0 H LYS A 89 -5.655 -1.133 13.084 1.00 0.00 H new ATOM 0 HA LYS A 89 -5.101 0.267 10.653 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -5.962 1.059 13.453 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.663 2.257 12.209 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.942 1.947 11.976 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -7.337 0.821 10.777 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -7.651 -1.065 12.247 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -7.920 -0.029 13.635 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -10.093 -0.709 13.018 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -9.959 0.906 12.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -10.902 -0.630 10.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -9.401 -0.063 10.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -9.531 -1.627 10.841 1.00 0.00 H new ATOM 334 N GLY A 90 -3.137 0.872 13.256 1.00 0.00 N ATOM 335 CA GLY A 90 -1.816 1.358 13.611 1.00 0.00 C ATOM 336 C GLY A 90 -0.714 0.650 12.849 1.00 0.00 C ATOM 337 O GLY A 90 0.323 1.243 12.551 1.00 0.00 O ATOM 0 H GLY A 90 -3.714 0.584 14.046 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -1.761 2.428 13.413 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -1.658 1.223 14.681 1.00 0.00 H new ATOM 341 N SER A 91 -0.937 -0.621 12.533 1.00 0.00 N ATOM 342 CA SER A 91 0.049 -1.412 11.805 1.00 0.00 C ATOM 343 C SER A 91 0.445 -0.723 10.503 1.00 0.00 C ATOM 344 O SER A 91 1.617 -0.711 10.125 1.00 0.00 O ATOM 345 CB SER A 91 -0.505 -2.808 11.508 1.00 0.00 C ATOM 346 OG SER A 91 -0.341 -3.669 12.622 1.00 0.00 O ATOM 0 H SER A 91 -1.791 -1.126 12.769 1.00 0.00 H new ATOM 0 HA SER A 91 0.937 -1.506 12.431 1.00 0.00 H new ATOM 0 HB2 SER A 91 -1.562 -2.736 11.252 1.00 0.00 H new ATOM 0 HB3 SER A 91 0.005 -3.228 10.641 1.00 0.00 H new ATOM 0 HG SER A 91 -0.704 -4.554 12.408 1.00 0.00 H new ATOM 352 N LEU A 92 -0.540 -0.149 9.822 1.00 0.00 N ATOM 353 CA LEU A 92 -0.296 0.544 8.561 1.00 0.00 C ATOM 354 C LEU A 92 0.406 1.876 8.799 1.00 0.00 C ATOM 355 O LEU A 92 1.253 2.295 8.009 1.00 0.00 O ATOM 356 CB LEU A 92 -1.615 0.775 7.820 1.00 0.00 C ATOM 357 CG LEU A 92 -1.533 1.635 6.558 1.00 0.00 C ATOM 358 CD1 LEU A 92 -0.532 1.048 5.576 1.00 0.00 C ATOM 359 CD2 LEU A 92 -2.905 1.764 5.912 1.00 0.00 C ATOM 0 H LEU A 92 -1.515 -0.149 10.121 1.00 0.00 H new ATOM 0 HA LEU A 92 0.353 -0.083 7.950 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -2.031 -0.195 7.548 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -2.319 1.242 8.509 1.00 0.00 H new ATOM 0 HG LEU A 92 -1.191 2.631 6.841 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -0.487 1.673 4.684 1.00 0.00 H new ATOM 0 HD12 LEU A 92 0.453 1.008 6.041 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -0.843 0.041 5.298 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -2.829 2.379 5.015 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -3.275 0.775 5.643 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -3.595 2.231 6.614 1.00 0.00 H new ATOM 371 N THR A 93 0.052 2.539 9.896 1.00 0.00 N ATOM 372 CA THR A 93 0.649 3.823 10.240 1.00 0.00 C ATOM 373 C THR A 93 2.162 3.706 10.380 1.00 0.00 C ATOM 374 O THR A 93 2.915 4.433 9.730 1.00 0.00 O ATOM 375 CB THR A 93 0.064 4.382 11.551 1.00 0.00 C ATOM 376 OG1 THR A 93 -1.353 4.542 11.426 1.00 0.00 O ATOM 377 CG2 THR A 93 0.702 5.718 11.902 1.00 0.00 C ATOM 0 H THR A 93 -0.646 2.207 10.562 1.00 0.00 H new ATOM 0 HA THR A 93 0.415 4.509 9.426 1.00 0.00 H new ATOM 0 HB THR A 93 0.280 3.673 12.351 1.00 0.00 H new ATOM 0 HG1 THR A 93 -1.717 4.896 12.264 1.00 0.00 H new ATOM 0 HG21 THR A 93 0.273 6.093 12.831 1.00 0.00 H new ATOM 0 HG22 THR A 93 1.777 5.587 12.026 1.00 0.00 H new ATOM 0 HG23 THR A 93 0.514 6.433 11.101 1.00 0.00 H new ATOM 385 N LEU A 94 2.603 2.787 11.232 1.00 0.00 N ATOM 386 CA LEU A 94 4.029 2.574 11.458 1.00 0.00 C ATOM 387 C LEU A 94 4.704 2.034 10.201 1.00 0.00 C ATOM 388 O LEU A 94 5.899 2.240 9.989 1.00 0.00 O ATOM 389 CB LEU A 94 4.241 1.604 12.621 1.00 0.00 C ATOM 390 CG LEU A 94 4.098 2.197 14.024 1.00 0.00 C ATOM 391 CD1 LEU A 94 3.910 1.094 15.053 1.00 0.00 C ATOM 392 CD2 LEU A 94 5.311 3.050 14.369 1.00 0.00 C ATOM 0 H LEU A 94 1.994 2.177 11.778 1.00 0.00 H new ATOM 0 HA LEU A 94 4.480 3.534 11.707 1.00 0.00 H new ATOM 0 HB2 LEU A 94 3.528 0.785 12.520 1.00 0.00 H new ATOM 0 HB3 LEU A 94 5.238 1.172 12.531 1.00 0.00 H new ATOM 0 HG LEU A 94 3.214 2.835 14.040 1.00 0.00 H new ATOM 0 HD11 LEU A 94 3.810 1.535 16.045 1.00 0.00 H new ATOM 0 HD12 LEU A 94 3.011 0.525 14.816 1.00 0.00 H new ATOM 0 HD13 LEU A 94 4.774 0.430 15.037 1.00 0.00 H new ATOM 0 HD21 LEU A 94 5.192 3.464 15.370 1.00 0.00 H new ATOM 0 HD22 LEU A 94 6.210 2.435 14.335 1.00 0.00 H new ATOM 0 HD23 LEU A 94 5.401 3.863 13.649 1.00 0.00 H new ATOM 404 N HIS A 95 3.930 1.344 9.369 1.00 0.00 N ATOM 405 CA HIS A 95 4.452 0.777 8.131 1.00 0.00 C ATOM 406 C HIS A 95 4.838 1.879 7.149 1.00 0.00 C ATOM 407 O HIS A 95 5.679 1.676 6.274 1.00 0.00 O ATOM 408 CB HIS A 95 3.418 -0.152 7.494 1.00 0.00 C ATOM 409 CG HIS A 95 3.808 -0.638 6.133 1.00 0.00 C ATOM 410 ND1 HIS A 95 4.792 -1.582 5.924 1.00 0.00 N ATOM 411 CD2 HIS A 95 3.340 -0.308 4.907 1.00 0.00 C ATOM 412 CE1 HIS A 95 4.913 -1.809 4.628 1.00 0.00 C ATOM 413 NE2 HIS A 95 4.042 -1.049 3.989 1.00 0.00 N ATOM 0 H HIS A 95 2.939 1.164 9.530 1.00 0.00 H new ATOM 0 HA HIS A 95 5.345 0.201 8.373 1.00 0.00 H new ATOM 0 HB2 HIS A 95 3.262 -1.011 8.147 1.00 0.00 H new ATOM 0 HB3 HIS A 95 2.465 0.372 7.424 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.559 0.406 4.691 1.00 0.00 H new ATOM 0 HE1 HIS A 95 5.606 -2.499 4.169 1.00 0.00 H new ATOM 0 HE2 HIS A 95 3.912 -1.018 2.978 1.00 0.00 H new ATOM 421 N GLU A 96 4.217 3.044 7.301 1.00 0.00 N ATOM 422 CA GLU A 96 4.495 4.177 6.426 1.00 0.00 C ATOM 423 C GLU A 96 5.875 4.760 6.712 1.00 0.00 C ATOM 424 O GLU A 96 6.389 5.573 5.943 1.00 0.00 O ATOM 425 CB GLU A 96 3.426 5.258 6.599 1.00 0.00 C ATOM 426 CG GLU A 96 2.075 4.877 6.019 1.00 0.00 C ATOM 427 CD GLU A 96 1.206 6.084 5.723 1.00 0.00 C ATOM 428 OE1 GLU A 96 1.478 7.164 6.288 1.00 0.00 O ATOM 429 OE2 GLU A 96 0.253 5.949 4.927 1.00 0.00 O ATOM 0 H GLU A 96 3.519 3.228 8.021 1.00 0.00 H new ATOM 0 HA GLU A 96 4.477 3.820 5.396 1.00 0.00 H new ATOM 0 HB2 GLU A 96 3.308 5.474 7.661 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.770 6.176 6.123 1.00 0.00 H new ATOM 0 HG2 GLU A 96 2.225 4.308 5.101 1.00 0.00 H new ATOM 0 HG3 GLU A 96 1.555 4.222 6.718 1.00 0.00 H new ATOM 436 N ARG A 97 6.470 4.339 7.823 1.00 0.00 N ATOM 437 CA ARG A 97 7.790 4.820 8.213 1.00 0.00 C ATOM 438 C ARG A 97 8.784 4.670 7.065 1.00 0.00 C ATOM 439 O ARG A 97 9.385 5.648 6.619 1.00 0.00 O ATOM 440 CB ARG A 97 8.293 4.058 9.440 1.00 0.00 C ATOM 441 CG ARG A 97 7.766 4.607 10.756 1.00 0.00 C ATOM 442 CD ARG A 97 8.249 3.781 11.938 1.00 0.00 C ATOM 443 NE ARG A 97 9.706 3.689 11.983 1.00 0.00 N ATOM 444 CZ ARG A 97 10.496 4.704 12.316 1.00 0.00 C ATOM 445 NH1 ARG A 97 9.972 5.881 12.631 1.00 0.00 N ATOM 446 NH2 ARG A 97 11.813 4.543 12.335 1.00 0.00 N ATOM 0 H ARG A 97 6.059 3.666 8.469 1.00 0.00 H new ATOM 0 HA ARG A 97 7.704 5.878 8.461 1.00 0.00 H new ATOM 0 HB2 ARG A 97 8.003 3.011 9.351 1.00 0.00 H new ATOM 0 HB3 ARG A 97 9.383 4.087 9.454 1.00 0.00 H new ATOM 0 HG2 ARG A 97 8.091 5.641 10.876 1.00 0.00 H new ATOM 0 HG3 ARG A 97 6.676 4.615 10.738 1.00 0.00 H new ATOM 0 HD2 ARG A 97 7.885 4.226 12.864 1.00 0.00 H new ATOM 0 HD3 ARG A 97 7.824 2.779 11.878 1.00 0.00 H new ATOM 0 HE ARG A 97 10.141 2.797 11.746 1.00 0.00 H new ATOM 0 HH11 ARG A 97 8.960 6.009 12.618 1.00 0.00 H new ATOM 0 HH12 ARG A 97 10.581 6.658 12.886 1.00 0.00 H new ATOM 0 HH21 ARG A 97 12.220 3.639 12.094 1.00 0.00 H new ATOM 0 HH22 ARG A 97 12.418 5.323 12.591 1.00 0.00 H new ATOM 460 N ILE A 98 8.952 3.439 6.593 1.00 0.00 N ATOM 461 CA ILE A 98 9.873 3.161 5.497 1.00 0.00 C ATOM 462 C ILE A 98 9.566 4.036 4.286 1.00 0.00 C ATOM 463 O ILE A 98 10.460 4.380 3.512 1.00 0.00 O ATOM 464 CB ILE A 98 9.815 1.681 5.075 1.00 0.00 C ATOM 465 CG1 ILE A 98 8.462 1.362 4.437 1.00 0.00 C ATOM 466 CG2 ILE A 98 10.068 0.779 6.274 1.00 0.00 C ATOM 467 CD1 ILE A 98 8.328 -0.077 3.991 1.00 0.00 C ATOM 0 H ILE A 98 8.463 2.619 6.952 1.00 0.00 H new ATOM 0 HA ILE A 98 10.875 3.387 5.861 1.00 0.00 H new ATOM 0 HB ILE A 98 10.595 1.498 4.336 1.00 0.00 H new ATOM 0 HG12 ILE A 98 7.670 1.588 5.152 1.00 0.00 H new ATOM 0 HG13 ILE A 98 8.312 2.016 3.578 1.00 0.00 H new ATOM 0 HG21 ILE A 98 10.024 -0.264 5.960 1.00 0.00 H new ATOM 0 HG22 ILE A 98 11.054 0.992 6.688 1.00 0.00 H new ATOM 0 HG23 ILE A 98 9.308 0.962 7.034 1.00 0.00 H new ATOM 0 HD11 ILE A 98 7.344 -0.231 3.548 1.00 0.00 H new ATOM 0 HD12 ILE A 98 9.097 -0.302 3.252 1.00 0.00 H new ATOM 0 HD13 ILE A 98 8.446 -0.737 4.851 1.00 0.00 H new ATOM 479 N HIS A 99 8.296 4.395 4.129 1.00 0.00 N ATOM 480 CA HIS A 99 7.871 5.232 3.013 1.00 0.00 C ATOM 481 C HIS A 99 8.202 6.698 3.277 1.00 0.00 C ATOM 482 O HIS A 99 8.417 7.475 2.345 1.00 0.00 O ATOM 483 CB HIS A 99 6.370 5.072 2.770 1.00 0.00 C ATOM 484 CG HIS A 99 5.973 3.684 2.369 1.00 0.00 C ATOM 485 ND1 HIS A 99 6.718 2.907 1.508 1.00 0.00 N ATOM 486 CD2 HIS A 99 4.901 2.934 2.719 1.00 0.00 C ATOM 487 CE1 HIS A 99 6.122 1.740 1.344 1.00 0.00 C ATOM 488 NE2 HIS A 99 5.017 1.731 2.068 1.00 0.00 N ATOM 0 H HIS A 99 7.544 4.120 4.760 1.00 0.00 H new ATOM 0 HA HIS A 99 8.412 4.910 2.123 1.00 0.00 H new ATOM 0 HB2 HIS A 99 5.832 5.347 3.677 1.00 0.00 H new ATOM 0 HB3 HIS A 99 6.060 5.769 1.992 1.00 0.00 H new ATOM 0 HD2 HIS A 99 4.104 3.228 3.386 1.00 0.00 H new ATOM 0 HE1 HIS A 99 6.477 0.931 0.724 1.00 0.00 H new ATOM 0 HE2 HIS A 99 4.357 0.956 2.133 1.00 0.00 H new