USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 305 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 71 ASN : amide:sc= -1.66 K(o=-2.6,f=-10!) USER MOD Set 1.2: A 74 CYS SG : rot 19:sc= -1.28! USER MOD Set 1.3: A 86 ASN :FLIP amide:sc= 0.355 F(o=-4,f=-2.6) USER MOD Set 2.1: A 61 CYS SG : rot 129:sc= 0.591 USER MOD Set 2.2: A 66 CYS SG : rot -100:sc= -0.837 USER MOD Set 2.3: A 85 CYS SG : rot -168:sc= 0.613 USER MOD Set 2.4: A 88 CYS SG : rot -138:sc= -2.05! USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot -120:sc= -1.06 USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= -0.0678 K(o=-0.068,f=-0.75) USER MOD Single : A 92 ASN :FLIP amide:sc= -1.33 F(o=-2.1!,f=-1.3) USER MOD Single : A 93 GLN : amide:sc= -1.8! C(o=-1.8!,f=-5.6!) USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 1.716 -4.358 -3.391 1.00 0.00 N ATOM 96 CA VAL A 59 0.932 -4.133 -2.183 1.00 0.00 C ATOM 97 C VAL A 59 -0.514 -4.574 -2.375 1.00 0.00 C ATOM 98 O VAL A 59 -1.298 -3.895 -3.041 1.00 0.00 O ATOM 99 CB VAL A 59 0.955 -2.650 -1.767 1.00 0.00 C ATOM 100 CG1 VAL A 59 0.069 -2.423 -0.551 1.00 0.00 C ATOM 101 CG2 VAL A 59 2.380 -2.196 -1.491 1.00 0.00 C ATOM 0 HA VAL A 59 1.388 -4.731 -1.394 1.00 0.00 H new ATOM 0 HB VAL A 59 0.561 -2.053 -2.590 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.098 -1.370 -0.271 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.956 -2.707 -0.789 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.430 -3.029 0.280 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.377 -1.146 -1.198 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.803 -2.796 -0.685 1.00 0.00 H new ATOM 0 HG23 VAL A 59 2.982 -2.320 -2.391 1.00 0.00 H new ATOM 111 N LEU A 60 -0.862 -5.714 -1.789 1.00 0.00 N ATOM 112 CA LEU A 60 -2.216 -6.246 -1.895 1.00 0.00 C ATOM 113 C LEU A 60 -3.087 -5.755 -0.743 1.00 0.00 C ATOM 114 O LEU A 60 -2.631 -5.660 0.397 1.00 0.00 O ATOM 115 CB LEU A 60 -2.184 -7.776 -1.910 1.00 0.00 C ATOM 116 CG LEU A 60 -1.408 -8.420 -3.059 1.00 0.00 C ATOM 117 CD1 LEU A 60 -1.255 -9.915 -2.827 1.00 0.00 C ATOM 118 CD2 LEU A 60 -2.101 -8.153 -4.387 1.00 0.00 C ATOM 0 H LEU A 60 -0.226 -6.288 -1.236 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.648 -5.888 -2.830 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -1.753 -8.120 -0.970 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.211 -8.141 -1.942 1.00 0.00 H new ATOM 0 HG LEU A 60 -0.414 -7.975 -3.095 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -0.700 -10.357 -3.655 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -0.714 -10.085 -1.896 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.241 -10.376 -2.764 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.534 -8.619 -5.193 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.108 -8.570 -4.363 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.158 -7.078 -4.558 1.00 0.00 H new ATOM 130 N CYS A 61 -4.343 -5.446 -1.047 1.00 0.00 N ATOM 131 CA CYS A 61 -5.279 -4.967 -0.037 1.00 0.00 C ATOM 132 C CYS A 61 -5.429 -5.982 1.092 1.00 0.00 C ATOM 133 O CYS A 61 -5.354 -7.190 0.868 1.00 0.00 O ATOM 134 CB CYS A 61 -6.643 -4.685 -0.669 1.00 0.00 C ATOM 135 SG CYS A 61 -7.778 -3.744 0.401 1.00 0.00 S ATOM 0 H CYS A 61 -4.736 -5.519 -1.985 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.881 -4.042 0.381 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.494 -4.133 -1.597 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -7.112 -5.633 -0.933 1.00 0.00 H new ATOM 0 HG CYS A 61 -8.245 -2.723 -0.254 1.00 0.00 H new ATOM 140 N SER A 62 -5.640 -5.483 2.305 1.00 0.00 N ATOM 141 CA SER A 62 -5.797 -6.346 3.470 1.00 0.00 C ATOM 142 C SER A 62 -7.052 -7.204 3.346 1.00 0.00 C ATOM 143 O SER A 62 -6.985 -8.432 3.394 1.00 0.00 O ATOM 144 CB SER A 62 -5.864 -5.507 4.748 1.00 0.00 C ATOM 145 OG SER A 62 -5.962 -6.332 5.895 1.00 0.00 O ATOM 0 H SER A 62 -5.706 -4.485 2.507 1.00 0.00 H new ATOM 0 HA SER A 62 -4.931 -7.005 3.521 1.00 0.00 H new ATOM 0 HB2 SER A 62 -4.975 -4.880 4.822 1.00 0.00 H new ATOM 0 HB3 SER A 62 -6.723 -4.838 4.703 1.00 0.00 H new ATOM 0 HG SER A 62 -6.002 -5.772 6.698 1.00 0.00 H new ATOM 151 N ARG A 63 -8.196 -6.548 3.185 1.00 0.00 N ATOM 152 CA ARG A 63 -9.468 -7.249 3.055 1.00 0.00 C ATOM 153 C ARG A 63 -9.299 -8.536 2.252 1.00 0.00 C ATOM 154 O ARG A 63 -8.770 -8.523 1.140 1.00 0.00 O ATOM 155 CB ARG A 63 -10.505 -6.348 2.382 1.00 0.00 C ATOM 156 CG ARG A 63 -11.933 -6.632 2.818 1.00 0.00 C ATOM 157 CD ARG A 63 -12.940 -5.932 1.919 1.00 0.00 C ATOM 158 NE ARG A 63 -14.307 -6.077 2.411 1.00 0.00 N ATOM 159 CZ ARG A 63 -15.384 -5.892 1.655 1.00 0.00 C ATOM 160 NH1 ARG A 63 -15.252 -5.557 0.379 1.00 0.00 N ATOM 161 NH2 ARG A 63 -16.595 -6.043 2.176 1.00 0.00 N ATOM 0 H ARG A 63 -8.268 -5.532 3.141 1.00 0.00 H new ATOM 0 HA ARG A 63 -9.816 -7.507 4.055 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -10.267 -5.307 2.602 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -10.433 -6.470 1.301 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -12.113 -7.707 2.800 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -12.072 -6.303 3.848 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -12.690 -4.873 1.850 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -12.872 -6.342 0.911 1.00 0.00 H new ATOM 0 HE ARG A 63 -14.443 -6.334 3.389 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -14.322 -5.441 -0.024 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -16.080 -5.416 -0.199 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -16.699 -6.301 3.157 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -17.421 -5.901 1.595 1.00 0.00 H new ATOM 175 N THR A 64 -9.752 -9.647 2.824 1.00 0.00 N ATOM 176 CA THR A 64 -9.650 -10.943 2.164 1.00 0.00 C ATOM 177 C THR A 64 -10.513 -10.989 0.908 1.00 0.00 C ATOM 178 O THR A 64 -10.209 -11.713 -0.041 1.00 0.00 O ATOM 179 CB THR A 64 -10.070 -12.088 3.105 1.00 0.00 C ATOM 180 OG1 THR A 64 -10.094 -13.327 2.388 1.00 0.00 O ATOM 181 CG2 THR A 64 -11.440 -11.817 3.708 1.00 0.00 C ATOM 0 H THR A 64 -10.193 -9.675 3.743 1.00 0.00 H new ATOM 0 HA THR A 64 -8.604 -11.076 1.888 1.00 0.00 H new ATOM 0 HB THR A 64 -9.341 -12.151 3.913 1.00 0.00 H new ATOM 0 HG1 THR A 64 -10.360 -14.050 2.993 1.00 0.00 H new ATOM 0 HG21 THR A 64 -11.716 -12.639 4.369 1.00 0.00 H new ATOM 0 HG22 THR A 64 -11.410 -10.888 4.277 1.00 0.00 H new ATOM 0 HG23 THR A 64 -12.178 -11.730 2.910 1.00 0.00 H new ATOM 189 N THR A 65 -11.592 -10.212 0.908 1.00 0.00 N ATOM 190 CA THR A 65 -12.499 -10.166 -0.231 1.00 0.00 C ATOM 191 C THR A 65 -11.974 -9.231 -1.315 1.00 0.00 C ATOM 192 O THR A 65 -12.143 -9.489 -2.507 1.00 0.00 O ATOM 193 CB THR A 65 -13.907 -9.704 0.191 1.00 0.00 C ATOM 194 OG1 THR A 65 -13.825 -8.453 0.884 1.00 0.00 O ATOM 195 CG2 THR A 65 -14.572 -10.741 1.084 1.00 0.00 C ATOM 0 H THR A 65 -11.858 -9.606 1.684 1.00 0.00 H new ATOM 0 HA THR A 65 -12.560 -11.179 -0.627 1.00 0.00 H new ATOM 0 HB THR A 65 -14.510 -9.582 -0.709 1.00 0.00 H new ATOM 0 HG1 THR A 65 -14.187 -8.556 1.789 1.00 0.00 H new ATOM 0 HG21 THR A 65 -15.565 -10.393 1.369 1.00 0.00 H new ATOM 0 HG22 THR A 65 -14.659 -11.684 0.544 1.00 0.00 H new ATOM 0 HG23 THR A 65 -13.969 -10.890 1.980 1.00 0.00 H new ATOM 203 N CYS A 66 -11.336 -8.144 -0.894 1.00 0.00 N ATOM 204 CA CYS A 66 -10.785 -7.170 -1.828 1.00 0.00 C ATOM 205 C CYS A 66 -9.515 -7.704 -2.484 1.00 0.00 C ATOM 206 O CYS A 66 -9.461 -7.886 -3.700 1.00 0.00 O ATOM 207 CB CYS A 66 -10.487 -5.854 -1.108 1.00 0.00 C ATOM 208 SG CYS A 66 -10.467 -4.396 -2.201 1.00 0.00 S ATOM 0 H CYS A 66 -11.188 -7.916 0.089 1.00 0.00 H new ATOM 0 HA CYS A 66 -11.526 -6.990 -2.606 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -11.234 -5.701 -0.329 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -9.521 -5.935 -0.611 1.00 0.00 H new ATOM 0 HG CYS A 66 -9.238 -4.085 -2.486 1.00 0.00 H new ATOM 213 N ARG A 67 -8.495 -7.952 -1.669 1.00 0.00 N ATOM 214 CA ARG A 67 -7.224 -8.464 -2.169 1.00 0.00 C ATOM 215 C ARG A 67 -6.903 -7.875 -3.539 1.00 0.00 C ATOM 216 O ARG A 67 -6.425 -8.576 -4.430 1.00 0.00 O ATOM 217 CB ARG A 67 -7.263 -9.990 -2.254 1.00 0.00 C ATOM 218 CG ARG A 67 -7.484 -10.670 -0.913 1.00 0.00 C ATOM 219 CD ARG A 67 -6.173 -10.882 -0.173 1.00 0.00 C ATOM 220 NE ARG A 67 -5.462 -12.066 -0.648 1.00 0.00 N ATOM 221 CZ ARG A 67 -4.569 -12.728 0.080 1.00 0.00 C ATOM 222 NH1 ARG A 67 -4.280 -12.324 1.309 1.00 0.00 N ATOM 223 NH2 ARG A 67 -3.964 -13.797 -0.422 1.00 0.00 N ATOM 0 H ARG A 67 -8.524 -7.807 -0.660 1.00 0.00 H new ATOM 0 HA ARG A 67 -6.441 -8.166 -1.472 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -8.058 -10.287 -2.938 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.326 -10.346 -2.682 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -8.154 -10.064 -0.303 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -7.975 -11.631 -1.068 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -5.540 -10.004 -0.299 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -6.371 -10.982 0.894 1.00 0.00 H new ATOM 0 HE ARG A 67 -5.662 -12.403 -1.590 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.744 -11.503 1.698 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -3.594 -12.834 1.865 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -4.184 -14.111 -1.367 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -3.279 -14.305 0.137 1.00 0.00 H new ATOM 237 N ALA A 68 -7.169 -6.582 -3.699 1.00 0.00 N ATOM 238 CA ALA A 68 -6.907 -5.899 -4.960 1.00 0.00 C ATOM 239 C ALA A 68 -5.484 -5.351 -5.002 1.00 0.00 C ATOM 240 O ALA A 68 -4.793 -5.314 -3.984 1.00 0.00 O ATOM 241 CB ALA A 68 -7.913 -4.778 -5.172 1.00 0.00 C ATOM 0 H ALA A 68 -7.565 -5.987 -2.971 1.00 0.00 H new ATOM 0 HA ALA A 68 -7.013 -6.624 -5.767 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -7.705 -4.277 -6.117 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -8.921 -5.193 -5.195 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -7.835 -4.060 -4.356 1.00 0.00 H new ATOM 247 N ALA A 69 -5.053 -4.926 -6.185 1.00 0.00 N ATOM 248 CA ALA A 69 -3.713 -4.379 -6.358 1.00 0.00 C ATOM 249 C ALA A 69 -3.682 -2.890 -6.029 1.00 0.00 C ATOM 250 O ALA A 69 -4.711 -2.214 -6.066 1.00 0.00 O ATOM 251 CB ALA A 69 -3.225 -4.617 -7.779 1.00 0.00 C ATOM 0 H ALA A 69 -5.612 -4.950 -7.038 1.00 0.00 H new ATOM 0 HA ALA A 69 -3.046 -4.892 -5.666 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -2.223 -4.203 -7.894 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -3.201 -5.688 -7.981 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.901 -4.131 -8.482 1.00 0.00 H new ATOM 257 N LEU A 70 -2.496 -2.385 -5.707 1.00 0.00 N ATOM 258 CA LEU A 70 -2.331 -0.976 -5.370 1.00 0.00 C ATOM 259 C LEU A 70 -2.333 -0.112 -6.627 1.00 0.00 C ATOM 260 O LEU A 70 -1.465 -0.249 -7.488 1.00 0.00 O ATOM 261 CB LEU A 70 -1.028 -0.765 -4.595 1.00 0.00 C ATOM 262 CG LEU A 70 -0.669 0.684 -4.267 1.00 0.00 C ATOM 263 CD1 LEU A 70 -1.573 1.223 -3.169 1.00 0.00 C ATOM 264 CD2 LEU A 70 0.792 0.792 -3.857 1.00 0.00 C ATOM 0 H LEU A 70 -1.635 -2.931 -5.672 1.00 0.00 H new ATOM 0 HA LEU A 70 -3.172 -0.677 -4.744 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -1.090 -1.323 -3.661 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -0.211 -1.199 -5.172 1.00 0.00 H new ATOM 0 HG LEU A 70 -0.820 1.287 -5.163 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -1.302 2.256 -2.949 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -2.611 1.182 -3.500 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -1.455 0.618 -2.270 1.00 0.00 H new ATOM 0 HD21 LEU A 70 1.030 1.831 -3.627 1.00 0.00 H new ATOM 0 HD22 LEU A 70 0.969 0.176 -2.976 1.00 0.00 H new ATOM 0 HD23 LEU A 70 1.426 0.447 -4.674 1.00 0.00 H new ATOM 276 N ASN A 71 -3.313 0.781 -6.724 1.00 0.00 N ATOM 277 CA ASN A 71 -3.427 1.669 -7.875 1.00 0.00 C ATOM 278 C ASN A 71 -3.057 3.100 -7.497 1.00 0.00 C ATOM 279 O ASN A 71 -3.122 3.498 -6.334 1.00 0.00 O ATOM 280 CB ASN A 71 -4.850 1.630 -8.436 1.00 0.00 C ATOM 281 CG ASN A 71 -5.902 1.609 -7.345 1.00 0.00 C ATOM 282 OD1 ASN A 71 -6.412 2.653 -6.938 1.00 0.00 O ATOM 283 ND2 ASN A 71 -6.232 0.416 -6.864 1.00 0.00 N ATOM 0 H ASN A 71 -4.039 0.909 -6.019 1.00 0.00 H new ATOM 0 HA ASN A 71 -2.732 1.323 -8.640 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -5.010 2.499 -9.074 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -4.965 0.747 -9.065 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -6.934 0.339 -6.128 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -5.784 -0.424 -7.231 1.00 0.00 H new ATOM 290 N PRO A 72 -2.658 3.893 -8.502 1.00 0.00 N ATOM 291 CA PRO A 72 -2.271 5.292 -8.301 1.00 0.00 C ATOM 292 C PRO A 72 -3.460 6.177 -7.943 1.00 0.00 C ATOM 293 O PRO A 72 -3.309 7.381 -7.730 1.00 0.00 O ATOM 294 CB PRO A 72 -1.691 5.699 -9.658 1.00 0.00 C ATOM 295 CG PRO A 72 -2.343 4.786 -10.638 1.00 0.00 C ATOM 296 CD PRO A 72 -2.556 3.485 -9.914 1.00 0.00 C ATOM 0 HA PRO A 72 -1.572 5.406 -7.472 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -1.908 6.743 -9.884 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -0.607 5.588 -9.674 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -3.290 5.199 -10.986 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -1.715 4.645 -11.518 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -3.461 2.980 -10.253 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -1.727 2.796 -10.074 1.00 0.00 H new ATOM 304 N LEU A 73 -4.642 5.575 -7.878 1.00 0.00 N ATOM 305 CA LEU A 73 -5.858 6.309 -7.546 1.00 0.00 C ATOM 306 C LEU A 73 -6.143 6.239 -6.049 1.00 0.00 C ATOM 307 O LEU A 73 -6.631 7.202 -5.455 1.00 0.00 O ATOM 308 CB LEU A 73 -7.046 5.748 -8.329 1.00 0.00 C ATOM 309 CG LEU A 73 -6.981 5.904 -9.849 1.00 0.00 C ATOM 310 CD1 LEU A 73 -7.981 4.978 -10.524 1.00 0.00 C ATOM 311 CD2 LEU A 73 -7.236 7.350 -10.249 1.00 0.00 C ATOM 0 H LEU A 73 -4.784 4.580 -8.051 1.00 0.00 H new ATOM 0 HA LEU A 73 -5.710 7.353 -7.822 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -7.141 4.687 -8.096 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -7.953 6.235 -7.972 1.00 0.00 H new ATOM 0 HG LEU A 73 -5.980 5.628 -10.180 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -7.920 5.103 -11.605 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -7.752 3.944 -10.265 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -8.988 5.222 -10.187 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -7.186 7.442 -11.334 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -8.224 7.654 -9.905 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -6.481 7.992 -9.795 1.00 0.00 H new ATOM 323 N CYS A 74 -5.835 5.097 -5.445 1.00 0.00 N ATOM 324 CA CYS A 74 -6.057 4.902 -4.017 1.00 0.00 C ATOM 325 C CYS A 74 -5.638 6.139 -3.228 1.00 0.00 C ATOM 326 O CYS A 74 -4.487 6.568 -3.295 1.00 0.00 O ATOM 327 CB CYS A 74 -5.283 3.680 -3.521 1.00 0.00 C ATOM 328 SG CYS A 74 -5.828 2.117 -4.248 1.00 0.00 S ATOM 0 H CYS A 74 -5.431 4.291 -5.922 1.00 0.00 H new ATOM 0 HA CYS A 74 -7.123 4.736 -3.860 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -4.224 3.820 -3.739 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -5.379 3.617 -2.437 1.00 0.00 H new ATOM 0 HG CYS A 74 -6.504 2.355 -5.332 1.00 0.00 H new ATOM 334 N GLN A 75 -6.581 6.708 -2.485 1.00 0.00 N ATOM 335 CA GLN A 75 -6.310 7.897 -1.685 1.00 0.00 C ATOM 336 C GLN A 75 -5.288 7.597 -0.594 1.00 0.00 C ATOM 337 O GLN A 75 -5.624 7.039 0.450 1.00 0.00 O ATOM 338 CB GLN A 75 -7.603 8.422 -1.059 1.00 0.00 C ATOM 339 CG GLN A 75 -7.382 9.548 -0.062 1.00 0.00 C ATOM 340 CD GLN A 75 -8.549 10.515 -0.006 1.00 0.00 C ATOM 341 OE1 GLN A 75 -9.710 10.108 -0.050 1.00 0.00 O ATOM 342 NE2 GLN A 75 -8.246 11.804 0.092 1.00 0.00 N ATOM 0 H GLN A 75 -7.540 6.365 -2.420 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.898 8.661 -2.344 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -8.264 8.774 -1.851 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -8.115 7.600 -0.559 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -7.218 9.124 0.929 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -6.476 10.092 -0.329 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -7.270 12.097 0.125 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -8.990 12.501 0.134 1.00 0.00 H new ATOM 351 N VAL A 76 -4.037 7.972 -0.843 1.00 0.00 N ATOM 352 CA VAL A 76 -2.965 7.745 0.119 1.00 0.00 C ATOM 353 C VAL A 76 -2.347 9.062 0.575 1.00 0.00 C ATOM 354 O VAL A 76 -2.123 9.966 -0.230 1.00 0.00 O ATOM 355 CB VAL A 76 -1.860 6.850 -0.473 1.00 0.00 C ATOM 356 CG1 VAL A 76 -1.334 7.440 -1.773 1.00 0.00 C ATOM 357 CG2 VAL A 76 -0.733 6.661 0.531 1.00 0.00 C ATOM 0 H VAL A 76 -3.741 8.434 -1.703 1.00 0.00 H new ATOM 0 HA VAL A 76 -3.411 7.241 0.976 1.00 0.00 H new ATOM 0 HB VAL A 76 -2.288 5.872 -0.693 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -0.554 6.794 -2.176 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -2.149 7.518 -2.493 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -0.922 8.431 -1.582 1.00 0.00 H new ATOM 0 HG21 VAL A 76 0.039 6.026 0.096 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -0.305 7.631 0.784 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -1.124 6.190 1.433 1.00 0.00 H new ATOM 367 N ASP A 77 -2.073 9.163 1.871 1.00 0.00 N ATOM 368 CA ASP A 77 -1.479 10.369 2.435 1.00 0.00 C ATOM 369 C ASP A 77 -0.023 10.127 2.823 1.00 0.00 C ATOM 370 O ASP A 77 0.290 9.913 3.994 1.00 0.00 O ATOM 371 CB ASP A 77 -2.275 10.832 3.656 1.00 0.00 C ATOM 372 CG ASP A 77 -2.044 12.296 3.976 1.00 0.00 C ATOM 373 OD1 ASP A 77 -2.066 13.120 3.037 1.00 0.00 O ATOM 374 OD2 ASP A 77 -1.843 12.618 5.166 1.00 0.00 O ATOM 0 H ASP A 77 -2.253 8.424 2.551 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.509 11.149 1.674 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -3.337 10.665 3.478 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -1.997 10.226 4.518 1.00 0.00 H new ATOM 379 N TYR A 78 0.861 10.163 1.833 1.00 0.00 N ATOM 380 CA TYR A 78 2.283 9.945 2.070 1.00 0.00 C ATOM 381 C TYR A 78 2.701 10.501 3.428 1.00 0.00 C ATOM 382 O TYR A 78 3.580 9.952 4.092 1.00 0.00 O ATOM 383 CB TYR A 78 3.112 10.597 0.962 1.00 0.00 C ATOM 384 CG TYR A 78 3.354 9.693 -0.226 1.00 0.00 C ATOM 385 CD1 TYR A 78 2.362 8.833 -0.682 1.00 0.00 C ATOM 386 CD2 TYR A 78 4.573 9.699 -0.891 1.00 0.00 C ATOM 387 CE1 TYR A 78 2.578 8.005 -1.766 1.00 0.00 C ATOM 388 CE2 TYR A 78 4.797 8.875 -1.978 1.00 0.00 C ATOM 389 CZ TYR A 78 3.797 8.030 -2.411 1.00 0.00 C ATOM 390 OH TYR A 78 4.017 7.207 -3.492 1.00 0.00 O ATOM 0 H TYR A 78 0.618 10.341 0.858 1.00 0.00 H new ATOM 0 HA TYR A 78 2.465 8.870 2.066 1.00 0.00 H new ATOM 0 HB2 TYR A 78 2.604 11.500 0.623 1.00 0.00 H new ATOM 0 HB3 TYR A 78 4.073 10.907 1.373 1.00 0.00 H new ATOM 0 HD1 TYR A 78 1.406 8.812 -0.180 1.00 0.00 H new ATOM 0 HD2 TYR A 78 5.359 10.358 -0.553 1.00 0.00 H new ATOM 0 HE1 TYR A 78 1.797 7.342 -2.107 1.00 0.00 H new ATOM 0 HE2 TYR A 78 5.750 8.893 -2.485 1.00 0.00 H new ATOM 0 HH TYR A 78 4.925 7.348 -3.831 1.00 0.00 H new ATOM 400 N ARG A 79 2.063 11.593 3.834 1.00 0.00 N ATOM 401 CA ARG A 79 2.367 12.225 5.112 1.00 0.00 C ATOM 402 C ARG A 79 2.035 11.292 6.273 1.00 0.00 C ATOM 403 O ARG A 79 2.868 11.052 7.147 1.00 0.00 O ATOM 404 CB ARG A 79 1.587 13.533 5.257 1.00 0.00 C ATOM 405 CG ARG A 79 1.329 13.932 6.701 1.00 0.00 C ATOM 406 CD ARG A 79 1.252 15.442 6.857 1.00 0.00 C ATOM 407 NE ARG A 79 0.781 15.832 8.184 1.00 0.00 N ATOM 408 CZ ARG A 79 1.018 17.021 8.727 1.00 0.00 C ATOM 409 NH1 ARG A 79 1.716 17.931 8.061 1.00 0.00 N ATOM 410 NH2 ARG A 79 0.557 17.301 9.939 1.00 0.00 N ATOM 0 H ARG A 79 1.332 12.059 3.296 1.00 0.00 H new ATOM 0 HA ARG A 79 3.435 12.442 5.136 1.00 0.00 H new ATOM 0 HB2 ARG A 79 2.139 14.332 4.761 1.00 0.00 H new ATOM 0 HB3 ARG A 79 0.632 13.436 4.740 1.00 0.00 H new ATOM 0 HG2 ARG A 79 0.397 13.482 7.043 1.00 0.00 H new ATOM 0 HG3 ARG A 79 2.124 13.540 7.335 1.00 0.00 H new ATOM 0 HD2 ARG A 79 2.236 15.875 6.680 1.00 0.00 H new ATOM 0 HD3 ARG A 79 0.583 15.851 6.100 1.00 0.00 H new ATOM 0 HE ARG A 79 0.241 15.155 8.723 1.00 0.00 H new ATOM 0 HH11 ARG A 79 2.072 17.719 7.129 1.00 0.00 H new ATOM 0 HH12 ARG A 79 1.896 18.843 8.481 1.00 0.00 H new ATOM 0 HH21 ARG A 79 0.020 16.603 10.454 1.00 0.00 H new ATOM 0 HH22 ARG A 79 0.739 18.214 10.356 1.00 0.00 H new ATOM 424 N ALA A 80 0.814 10.768 6.274 1.00 0.00 N ATOM 425 CA ALA A 80 0.373 9.860 7.325 1.00 0.00 C ATOM 426 C ALA A 80 0.611 8.406 6.931 1.00 0.00 C ATOM 427 O ALA A 80 0.043 7.490 7.526 1.00 0.00 O ATOM 428 CB ALA A 80 -1.099 10.090 7.638 1.00 0.00 C ATOM 0 H ALA A 80 0.112 10.957 5.558 1.00 0.00 H new ATOM 0 HA ALA A 80 0.960 10.067 8.220 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -1.415 9.405 8.425 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -1.244 11.118 7.972 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.694 9.912 6.742 1.00 0.00 H new ATOM 434 N LYS A 81 1.454 8.202 5.925 1.00 0.00 N ATOM 435 CA LYS A 81 1.769 6.859 5.451 1.00 0.00 C ATOM 436 C LYS A 81 0.542 5.957 5.518 1.00 0.00 C ATOM 437 O LYS A 81 0.597 4.856 6.069 1.00 0.00 O ATOM 438 CB LYS A 81 2.905 6.257 6.281 1.00 0.00 C ATOM 439 CG LYS A 81 4.233 6.971 6.104 1.00 0.00 C ATOM 440 CD LYS A 81 5.134 6.781 7.312 1.00 0.00 C ATOM 441 CE LYS A 81 4.914 7.872 8.350 1.00 0.00 C ATOM 442 NZ LYS A 81 5.833 7.726 9.512 1.00 0.00 N ATOM 0 H LYS A 81 1.932 8.950 5.422 1.00 0.00 H new ATOM 0 HA LYS A 81 2.087 6.932 4.411 1.00 0.00 H new ATOM 0 HB2 LYS A 81 2.626 6.282 7.335 1.00 0.00 H new ATOM 0 HB3 LYS A 81 3.027 5.209 6.008 1.00 0.00 H new ATOM 0 HG2 LYS A 81 4.734 6.594 5.213 1.00 0.00 H new ATOM 0 HG3 LYS A 81 4.057 8.035 5.944 1.00 0.00 H new ATOM 0 HD2 LYS A 81 4.942 5.806 7.761 1.00 0.00 H new ATOM 0 HD3 LYS A 81 6.176 6.785 6.994 1.00 0.00 H new ATOM 0 HE2 LYS A 81 5.065 8.848 7.888 1.00 0.00 H new ATOM 0 HE3 LYS A 81 3.881 7.840 8.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 5.651 8.488 10.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 5.672 6.805 9.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 6.818 7.782 9.184 1.00 0.00 H new ATOM 456 N LEU A 82 -0.565 6.428 4.954 1.00 0.00 N ATOM 457 CA LEU A 82 -1.807 5.662 4.949 1.00 0.00 C ATOM 458 C LEU A 82 -2.431 5.647 3.557 1.00 0.00 C ATOM 459 O LEU A 82 -2.699 6.698 2.975 1.00 0.00 O ATOM 460 CB LEU A 82 -2.795 6.249 5.958 1.00 0.00 C ATOM 461 CG LEU A 82 -2.659 5.753 7.398 1.00 0.00 C ATOM 462 CD1 LEU A 82 -3.596 6.520 8.318 1.00 0.00 C ATOM 463 CD2 LEU A 82 -2.939 4.259 7.475 1.00 0.00 C ATOM 0 H LEU A 82 -0.628 7.336 4.494 1.00 0.00 H new ATOM 0 HA LEU A 82 -1.574 4.636 5.234 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -2.684 7.333 5.956 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -3.806 6.032 5.614 1.00 0.00 H new ATOM 0 HG LEU A 82 -1.635 5.929 7.728 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -3.485 6.153 9.338 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -3.350 7.581 8.285 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -4.626 6.376 7.991 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -2.838 3.923 8.507 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -3.952 4.060 7.126 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -2.228 3.723 6.847 1.00 0.00 H new ATOM 475 N TRP A 83 -2.663 4.450 3.032 1.00 0.00 N ATOM 476 CA TRP A 83 -3.258 4.298 1.709 1.00 0.00 C ATOM 477 C TRP A 83 -4.680 3.757 1.811 1.00 0.00 C ATOM 478 O TRP A 83 -4.915 2.715 2.423 1.00 0.00 O ATOM 479 CB TRP A 83 -2.405 3.366 0.847 1.00 0.00 C ATOM 480 CG TRP A 83 -2.505 1.926 1.251 1.00 0.00 C ATOM 481 CD1 TRP A 83 -1.700 1.265 2.134 1.00 0.00 C ATOM 482 CD2 TRP A 83 -3.463 0.970 0.785 1.00 0.00 C ATOM 483 NE1 TRP A 83 -2.100 -0.045 2.245 1.00 0.00 N ATOM 484 CE2 TRP A 83 -3.180 -0.251 1.429 1.00 0.00 C ATOM 485 CE3 TRP A 83 -4.534 1.026 -0.111 1.00 0.00 C ATOM 486 CZ2 TRP A 83 -3.929 -1.403 1.202 1.00 0.00 C ATOM 487 CZ3 TRP A 83 -5.276 -0.118 -0.335 1.00 0.00 C ATOM 488 CH2 TRP A 83 -4.972 -1.319 0.320 1.00 0.00 C ATOM 0 H TRP A 83 -2.448 3.570 3.502 1.00 0.00 H new ATOM 0 HA TRP A 83 -3.296 5.281 1.240 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -2.710 3.466 -0.195 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.363 3.681 0.906 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -0.871 1.707 2.667 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -1.663 -0.750 2.839 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -4.777 1.947 -0.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -3.695 -2.330 1.704 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -6.105 -0.086 -1.027 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -5.572 -2.195 0.125 1.00 0.00 H new ATOM 499 N ALA A 84 -5.625 4.471 1.208 1.00 0.00 N ATOM 500 CA ALA A 84 -7.023 4.060 1.229 1.00 0.00 C ATOM 501 C ALA A 84 -7.427 3.418 -0.094 1.00 0.00 C ATOM 502 O ALA A 84 -7.141 3.950 -1.167 1.00 0.00 O ATOM 503 CB ALA A 84 -7.919 5.251 1.535 1.00 0.00 C ATOM 0 H ALA A 84 -5.447 5.337 0.699 1.00 0.00 H new ATOM 0 HA ALA A 84 -7.145 3.316 2.016 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -8.960 4.929 1.547 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -7.655 5.664 2.509 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -7.784 6.014 0.768 1.00 0.00 H new ATOM 509 N CYS A 85 -8.094 2.271 -0.010 1.00 0.00 N ATOM 510 CA CYS A 85 -8.536 1.555 -1.201 1.00 0.00 C ATOM 511 C CYS A 85 -9.603 2.350 -1.948 1.00 0.00 C ATOM 512 O CYS A 85 -10.343 3.130 -1.350 1.00 0.00 O ATOM 513 CB CYS A 85 -9.084 0.178 -0.819 1.00 0.00 C ATOM 514 SG CYS A 85 -8.922 -1.076 -2.130 1.00 0.00 S ATOM 0 H CYS A 85 -8.340 1.818 0.870 1.00 0.00 H new ATOM 0 HA CYS A 85 -7.676 1.427 -1.859 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -8.564 -0.174 0.072 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -10.137 0.278 -0.555 1.00 0.00 H new ATOM 0 HG CYS A 85 -9.627 -2.123 -1.819 1.00 0.00 H new ATOM 519 N ASN A 86 -9.676 2.145 -3.259 1.00 0.00 N ATOM 520 CA ASN A 86 -10.651 2.842 -4.089 1.00 0.00 C ATOM 521 C ASN A 86 -11.933 2.025 -4.224 1.00 0.00 C ATOM 522 O ASN A 86 -12.995 2.564 -4.539 1.00 0.00 O ATOM 523 CB ASN A 86 -10.065 3.125 -5.474 1.00 0.00 C ATOM 524 CG ASN A 86 -10.154 1.924 -6.396 1.00 0.00 C ATOM 525 OD1 ASN A 86 -11.083 1.974 -7.343 1.00 0.00 O flip ATOM 526 ND2 ASN A 86 -9.397 0.964 -6.258 1.00 0.00 N flip ATOM 0 H ASN A 86 -9.071 1.502 -3.769 1.00 0.00 H new ATOM 0 HA ASN A 86 -10.893 3.788 -3.605 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -10.593 3.965 -5.924 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -9.022 3.423 -5.370 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -8.697 0.969 -5.516 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -9.469 0.163 -6.886 1.00 0.00 H new ATOM 533 N PHE A 87 -11.826 0.723 -3.984 1.00 0.00 N ATOM 534 CA PHE A 87 -12.976 -0.169 -4.079 1.00 0.00 C ATOM 535 C PHE A 87 -13.594 -0.408 -2.705 1.00 0.00 C ATOM 536 O PHE A 87 -14.652 0.135 -2.384 1.00 0.00 O ATOM 537 CB PHE A 87 -12.563 -1.503 -4.704 1.00 0.00 C ATOM 538 CG PHE A 87 -12.244 -1.407 -6.168 1.00 0.00 C ATOM 539 CD1 PHE A 87 -13.255 -1.249 -7.102 1.00 0.00 C ATOM 540 CD2 PHE A 87 -10.932 -1.472 -6.611 1.00 0.00 C ATOM 541 CE1 PHE A 87 -12.964 -1.161 -8.450 1.00 0.00 C ATOM 542 CE2 PHE A 87 -10.635 -1.384 -7.958 1.00 0.00 C ATOM 543 CZ PHE A 87 -11.653 -1.227 -8.879 1.00 0.00 C ATOM 0 H PHE A 87 -10.955 0.262 -3.722 1.00 0.00 H new ATOM 0 HA PHE A 87 -13.722 0.307 -4.715 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -11.691 -1.888 -4.175 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -13.367 -2.226 -4.562 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -14.282 -1.194 -6.773 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -10.132 -1.593 -5.895 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -13.762 -1.041 -9.168 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -9.609 -1.438 -8.290 1.00 0.00 H new ATOM 0 HZ PHE A 87 -11.424 -1.156 -9.932 1.00 0.00 H new ATOM 553 N CYS A 88 -12.927 -1.225 -1.896 1.00 0.00 N ATOM 554 CA CYS A 88 -13.409 -1.538 -0.557 1.00 0.00 C ATOM 555 C CYS A 88 -13.414 -0.292 0.324 1.00 0.00 C ATOM 556 O CYS A 88 -14.154 -0.216 1.306 1.00 0.00 O ATOM 557 CB CYS A 88 -12.540 -2.623 0.081 1.00 0.00 C ATOM 558 SG CYS A 88 -10.972 -2.007 0.774 1.00 0.00 S ATOM 0 H CYS A 88 -12.050 -1.682 -2.146 1.00 0.00 H new ATOM 0 HA CYS A 88 -14.432 -1.906 -0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -13.109 -3.110 0.873 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -12.320 -3.384 -0.667 1.00 0.00 H new ATOM 0 HG CYS A 88 -10.013 -2.835 0.481 1.00 0.00 H new ATOM 563 N TYR A 89 -12.585 0.682 -0.033 1.00 0.00 N ATOM 564 CA TYR A 89 -12.492 1.924 0.725 1.00 0.00 C ATOM 565 C TYR A 89 -12.054 1.653 2.162 1.00 0.00 C ATOM 566 O TYR A 89 -12.705 2.087 3.112 1.00 0.00 O ATOM 567 CB TYR A 89 -13.837 2.652 0.719 1.00 0.00 C ATOM 568 CG TYR A 89 -14.096 3.434 -0.549 1.00 0.00 C ATOM 569 CD1 TYR A 89 -13.239 4.453 -0.947 1.00 0.00 C ATOM 570 CD2 TYR A 89 -15.198 3.155 -1.348 1.00 0.00 C ATOM 571 CE1 TYR A 89 -13.472 5.171 -2.104 1.00 0.00 C ATOM 572 CE2 TYR A 89 -15.438 3.866 -2.507 1.00 0.00 C ATOM 573 CZ TYR A 89 -14.572 4.873 -2.881 1.00 0.00 C ATOM 574 OH TYR A 89 -14.809 5.585 -4.035 1.00 0.00 O ATOM 0 H TYR A 89 -11.967 0.636 -0.843 1.00 0.00 H new ATOM 0 HA TYR A 89 -11.743 2.556 0.248 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -14.636 1.923 0.856 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -13.876 3.332 1.570 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -12.376 4.688 -0.341 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -15.879 2.368 -1.057 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -12.797 5.961 -2.398 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -16.299 3.635 -3.117 1.00 0.00 H new ATOM 0 HH TYR A 89 -15.623 5.249 -4.465 1.00 0.00 H new ATOM 584 N GLN A 90 -10.946 0.934 2.310 1.00 0.00 N ATOM 585 CA GLN A 90 -10.421 0.605 3.630 1.00 0.00 C ATOM 586 C GLN A 90 -9.038 1.215 3.833 1.00 0.00 C ATOM 587 O GLN A 90 -8.207 1.209 2.924 1.00 0.00 O ATOM 588 CB GLN A 90 -10.354 -0.913 3.812 1.00 0.00 C ATOM 589 CG GLN A 90 -9.677 -1.341 5.104 1.00 0.00 C ATOM 590 CD GLN A 90 -10.622 -1.330 6.289 1.00 0.00 C ATOM 591 OE1 GLN A 90 -11.779 -1.739 6.180 1.00 0.00 O ATOM 592 NE2 GLN A 90 -10.135 -0.860 7.431 1.00 0.00 N ATOM 0 H GLN A 90 -10.395 0.569 1.533 1.00 0.00 H new ATOM 0 HA GLN A 90 -11.096 1.024 4.377 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -11.366 -1.318 3.790 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -9.818 -1.348 2.969 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -9.267 -2.343 4.980 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -8.837 -0.676 5.307 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -9.171 -0.531 7.477 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -10.725 -0.828 8.262 1.00 0.00 H new ATOM 601 N ARG A 91 -8.798 1.741 5.029 1.00 0.00 N ATOM 602 CA ARG A 91 -7.516 2.356 5.351 1.00 0.00 C ATOM 603 C ARG A 91 -6.533 1.318 5.884 1.00 0.00 C ATOM 604 O ARG A 91 -6.806 0.643 6.875 1.00 0.00 O ATOM 605 CB ARG A 91 -7.706 3.472 6.381 1.00 0.00 C ATOM 606 CG ARG A 91 -8.347 4.726 5.809 1.00 0.00 C ATOM 607 CD ARG A 91 -8.492 5.808 6.867 1.00 0.00 C ATOM 608 NE ARG A 91 -9.768 5.719 7.571 1.00 0.00 N ATOM 609 CZ ARG A 91 -10.896 6.259 7.120 1.00 0.00 C ATOM 610 NH1 ARG A 91 -10.904 6.923 5.973 1.00 0.00 N ATOM 611 NH2 ARG A 91 -12.017 6.134 7.818 1.00 0.00 N ATOM 0 H ARG A 91 -9.475 1.754 5.792 1.00 0.00 H new ATOM 0 HA ARG A 91 -7.106 2.782 4.435 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -8.323 3.099 7.198 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -6.736 3.731 6.806 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -7.742 5.101 4.983 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -9.327 4.481 5.400 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -7.676 5.725 7.585 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -8.405 6.788 6.397 1.00 0.00 H new ATOM 0 HE ARG A 91 -9.795 5.215 8.457 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -10.043 7.021 5.434 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -11.771 7.336 5.629 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -12.014 5.623 8.701 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -12.882 6.548 7.472 1.00 0.00 H new ATOM 625 N ASN A 92 -5.389 1.197 5.218 1.00 0.00 N ATOM 626 CA ASN A 92 -4.366 0.241 5.625 1.00 0.00 C ATOM 627 C ASN A 92 -3.009 0.923 5.764 1.00 0.00 C ATOM 628 O ASN A 92 -2.807 2.032 5.270 1.00 0.00 O ATOM 629 CB ASN A 92 -4.274 -0.901 4.610 1.00 0.00 C ATOM 630 CG ASN A 92 -5.639 -1.390 4.165 1.00 0.00 C ATOM 631 OD1 ASN A 92 -6.089 -0.913 3.010 1.00 0.00 O flip ATOM 632 ND2 ASN A 92 -6.279 -2.187 4.850 1.00 0.00 N flip ATOM 0 H ASN A 92 -5.147 1.749 4.395 1.00 0.00 H new ATOM 0 HA ASN A 92 -4.649 -0.166 6.596 1.00 0.00 H new ATOM 0 HB2 ASN A 92 -3.710 -0.566 3.740 1.00 0.00 H new ATOM 0 HB3 ASN A 92 -3.719 -1.730 5.049 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -5.893 -2.527 5.731 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -7.195 -2.508 4.537 1.00 0.00 H new ATOM 639 N GLN A 93 -2.082 0.251 6.440 1.00 0.00 N ATOM 640 CA GLN A 93 -0.743 0.793 6.644 1.00 0.00 C ATOM 641 C GLN A 93 0.237 0.219 5.626 1.00 0.00 C ATOM 642 O GLN A 93 0.130 -0.942 5.231 1.00 0.00 O ATOM 643 CB GLN A 93 -0.259 0.491 8.063 1.00 0.00 C ATOM 644 CG GLN A 93 -1.083 1.170 9.145 1.00 0.00 C ATOM 645 CD GLN A 93 -2.517 0.679 9.180 1.00 0.00 C ATOM 646 OE1 GLN A 93 -3.421 1.327 8.651 1.00 0.00 O ATOM 647 NE2 GLN A 93 -2.734 -0.472 9.806 1.00 0.00 N ATOM 0 H GLN A 93 -2.233 -0.668 6.855 1.00 0.00 H new ATOM 0 HA GLN A 93 -0.790 1.873 6.506 1.00 0.00 H new ATOM 0 HB2 GLN A 93 -0.281 -0.587 8.224 1.00 0.00 H new ATOM 0 HB3 GLN A 93 0.780 0.806 8.158 1.00 0.00 H new ATOM 0 HG2 GLN A 93 -0.618 0.993 10.115 1.00 0.00 H new ATOM 0 HG3 GLN A 93 -1.076 2.247 8.980 1.00 0.00 H new ATOM 0 HE21 GLN A 93 -1.956 -0.976 10.231 1.00 0.00 H new ATOM 0 HE22 GLN A 93 -3.679 -0.852 9.862 1.00 0.00 H new ATOM 656 N PHE A 94 1.193 1.041 5.205 1.00 0.00 N ATOM 657 CA PHE A 94 2.192 0.616 4.232 1.00 0.00 C ATOM 658 C PHE A 94 2.940 -0.619 4.725 1.00 0.00 C ATOM 659 O PHE A 94 2.999 -0.904 5.921 1.00 0.00 O ATOM 660 CB PHE A 94 3.182 1.750 3.957 1.00 0.00 C ATOM 661 CG PHE A 94 2.677 2.759 2.965 1.00 0.00 C ATOM 662 CD1 PHE A 94 2.862 2.566 1.606 1.00 0.00 C ATOM 663 CD2 PHE A 94 2.018 3.900 3.393 1.00 0.00 C ATOM 664 CE1 PHE A 94 2.399 3.493 0.690 1.00 0.00 C ATOM 665 CE2 PHE A 94 1.552 4.830 2.482 1.00 0.00 C ATOM 666 CZ PHE A 94 1.744 4.626 1.130 1.00 0.00 C ATOM 0 H PHE A 94 1.297 2.005 5.523 1.00 0.00 H new ATOM 0 HA PHE A 94 1.676 0.361 3.306 1.00 0.00 H new ATOM 0 HB2 PHE A 94 3.411 2.257 4.894 1.00 0.00 H new ATOM 0 HB3 PHE A 94 4.116 1.325 3.588 1.00 0.00 H new ATOM 0 HD1 PHE A 94 3.374 1.681 1.257 1.00 0.00 H new ATOM 0 HD2 PHE A 94 1.867 4.065 4.450 1.00 0.00 H new ATOM 0 HE1 PHE A 94 2.549 3.331 -0.367 1.00 0.00 H new ATOM 0 HE2 PHE A 94 1.038 5.715 2.828 1.00 0.00 H new ATOM 0 HZ PHE A 94 1.382 5.352 0.417 1.00 0.00 H new ATOM 676 N PRO A 95 3.526 -1.371 3.781 1.00 0.00 N ATOM 677 CA PRO A 95 4.282 -2.588 4.094 1.00 0.00 C ATOM 678 C PRO A 95 5.595 -2.287 4.809 1.00 0.00 C ATOM 679 O PRO A 95 6.161 -1.201 4.687 1.00 0.00 O ATOM 680 CB PRO A 95 4.550 -3.203 2.719 1.00 0.00 C ATOM 681 CG PRO A 95 4.510 -2.051 1.774 1.00 0.00 C ATOM 682 CD PRO A 95 3.497 -1.091 2.336 1.00 0.00 C ATOM 0 HA PRO A 95 3.735 -3.245 4.770 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.518 -3.704 2.691 1.00 0.00 H new ATOM 0 HB3 PRO A 95 3.797 -3.949 2.466 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.490 -1.580 1.690 1.00 0.00 H new ATOM 0 HG3 PRO A 95 4.226 -2.377 0.773 1.00 0.00 H new ATOM 0 HD2 PRO A 95 3.763 -0.056 2.122 1.00 0.00 H new ATOM 0 HD3 PRO A 95 2.506 -1.260 1.914 1.00 0.00 H new ATOM 690 N PRO A 96 6.092 -3.271 5.574 1.00 0.00 N ATOM 691 CA PRO A 96 7.345 -3.135 6.322 1.00 0.00 C ATOM 692 C PRO A 96 8.565 -3.095 5.408 1.00 0.00 C ATOM 693 O PRO A 96 9.490 -2.314 5.626 1.00 0.00 O ATOM 694 CB PRO A 96 7.373 -4.390 7.197 1.00 0.00 C ATOM 695 CG PRO A 96 6.541 -5.384 6.462 1.00 0.00 C ATOM 696 CD PRO A 96 5.470 -4.591 5.766 1.00 0.00 C ATOM 0 HA PRO A 96 7.383 -2.204 6.887 1.00 0.00 H new ATOM 0 HB2 PRO A 96 8.391 -4.752 7.337 1.00 0.00 H new ATOM 0 HB3 PRO A 96 6.967 -4.190 8.189 1.00 0.00 H new ATOM 0 HG2 PRO A 96 7.142 -5.942 5.744 1.00 0.00 H new ATOM 0 HG3 PRO A 96 6.105 -6.111 7.147 1.00 0.00 H new ATOM 0 HD2 PRO A 96 5.188 -5.044 4.816 1.00 0.00 H new ATOM 0 HD3 PRO A 96 4.564 -4.524 6.368 1.00 0.00 H new ATOM 704 N SER A 97 8.559 -3.943 4.384 1.00 0.00 N ATOM 705 CA SER A 97 9.668 -4.007 3.439 1.00 0.00 C ATOM 706 C SER A 97 9.482 -2.992 2.315 1.00 0.00 C ATOM 707 O SER A 97 9.771 -3.277 1.152 1.00 0.00 O ATOM 708 CB SER A 97 9.787 -5.416 2.855 1.00 0.00 C ATOM 709 OG SER A 97 8.602 -5.787 2.171 1.00 0.00 O ATOM 0 H SER A 97 7.799 -4.595 4.188 1.00 0.00 H new ATOM 0 HA SER A 97 10.586 -3.765 3.975 1.00 0.00 H new ATOM 0 HB2 SER A 97 10.634 -5.459 2.171 1.00 0.00 H new ATOM 0 HB3 SER A 97 9.987 -6.129 3.655 1.00 0.00 H new ATOM 0 HG SER A 97 8.704 -6.691 1.806 1.00 0.00 H new