USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 479 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 31 THR OG1 : rot 144:sc= 0.786 USER MOD Set 1.2: A 37 GLN : amide:sc= -2.25 K(o=-1.5,f=-6.8!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.0513 X(o=-0.051,f=0) USER MOD Single : A 22 ASN : amide:sc= -0.754 K(o=-0.75,f=-11!) USER MOD Single : A 24 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.2) USER MOD Single : A 25 HIS : no HD1:sc= -1.15 K(o=-1.2,f=-3.6!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.0789 K(o=-0.079,f=-2.4!) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN :FLIP amide:sc= -0.0134 F(o=-0.87,f=-0.013) USER MOD Single : A 46 ASN : amide:sc= -1.62 X(o=-1.6,f=-2.1) USER MOD Single : A 48 GLN : amide:sc= -0.19 K(o=-0.19,f=-1.3!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.1 X(o=-0.1,f=-0.0036) USER MOD Single : A 61 TYR OH : rot 150:sc= -0.352 USER MOD Single : A 64 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0188) USER MOD ----------------------------------------------------------------- ATOM 151 N PRO A 10 -6.796 -7.833 -5.799 1.00 0.00 N ATOM 152 CA PRO A 10 -5.358 -8.163 -5.904 1.00 0.00 C ATOM 153 C PRO A 10 -4.641 -8.138 -4.558 1.00 0.00 C ATOM 154 O PRO A 10 -4.068 -9.139 -4.129 1.00 0.00 O ATOM 155 CB PRO A 10 -4.825 -7.081 -6.833 1.00 0.00 C ATOM 156 CG PRO A 10 -5.782 -5.904 -6.739 1.00 0.00 C ATOM 157 CD PRO A 10 -7.115 -6.443 -6.215 1.00 0.00 C ATOM 0 HA PRO A 10 -5.196 -9.177 -6.270 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -3.818 -6.784 -6.541 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.764 -7.448 -7.858 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -5.387 -5.140 -6.070 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -5.913 -5.436 -7.715 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.485 -5.850 -5.379 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.885 -6.423 -6.986 1.00 0.00 H new ATOM 165 N CYS A 11 -4.680 -6.989 -3.892 1.00 0.00 N ATOM 166 CA CYS A 11 -4.028 -6.862 -2.590 1.00 0.00 C ATOM 167 C CYS A 11 -4.666 -7.817 -1.589 1.00 0.00 C ATOM 168 O CYS A 11 -5.867 -8.086 -1.635 1.00 0.00 O ATOM 169 CB CYS A 11 -4.139 -5.434 -2.049 1.00 0.00 C ATOM 170 SG CYS A 11 -2.848 -4.394 -2.784 1.00 0.00 S ATOM 0 H CYS A 11 -5.147 -6.145 -4.223 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.975 -7.108 -2.724 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.123 -5.024 -2.278 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.041 -5.438 -0.963 1.00 0.00 H new ATOM 175 N ARG A 12 -3.842 -8.324 -0.685 1.00 0.00 N ATOM 176 CA ARG A 12 -4.313 -9.256 0.340 1.00 0.00 C ATOM 177 C ARG A 12 -3.653 -8.939 1.676 1.00 0.00 C ATOM 178 O ARG A 12 -4.317 -8.845 2.709 1.00 0.00 O ATOM 179 CB ARG A 12 -4.003 -10.708 -0.050 1.00 0.00 C ATOM 180 CG ARG A 12 -2.553 -10.830 -0.530 1.00 0.00 C ATOM 181 CD ARG A 12 -2.359 -12.175 -1.230 1.00 0.00 C ATOM 182 NE ARG A 12 -3.226 -12.275 -2.401 1.00 0.00 N ATOM 183 CZ ARG A 12 -3.933 -13.376 -2.636 1.00 0.00 C ATOM 184 NH1 ARG A 12 -4.599 -13.945 -1.669 1.00 0.00 N ATOM 185 NH2 ARG A 12 -3.962 -13.889 -3.837 1.00 0.00 N ATOM 0 H ARG A 12 -2.846 -8.110 -0.636 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.393 -9.142 0.428 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.167 -11.364 0.805 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.683 -11.034 -0.837 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.315 -10.015 -1.213 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.871 -10.746 0.316 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.318 -12.287 -1.531 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.580 -12.987 -0.537 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.290 -11.489 -3.048 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.578 -13.545 -0.731 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.141 -14.790 -1.851 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.442 -13.445 -4.594 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.504 -14.734 -4.018 1.00 0.00 H new ATOM 199 N PHE A 13 -2.340 -8.757 1.637 1.00 0.00 N ATOM 200 CA PHE A 13 -1.586 -8.427 2.839 1.00 0.00 C ATOM 201 C PHE A 13 -0.923 -7.071 2.657 1.00 0.00 C ATOM 202 O PHE A 13 -0.564 -6.688 1.543 1.00 0.00 O ATOM 203 CB PHE A 13 -0.514 -9.481 3.119 1.00 0.00 C ATOM 204 CG PHE A 13 -1.156 -10.706 3.721 1.00 0.00 C ATOM 205 CD1 PHE A 13 -1.477 -10.731 5.084 1.00 0.00 C ATOM 206 CD2 PHE A 13 -1.434 -11.819 2.918 1.00 0.00 C ATOM 207 CE1 PHE A 13 -2.073 -11.867 5.644 1.00 0.00 C ATOM 208 CE2 PHE A 13 -2.031 -12.955 3.478 1.00 0.00 C ATOM 209 CZ PHE A 13 -2.350 -12.979 4.840 1.00 0.00 C ATOM 0 H PHE A 13 -1.777 -8.832 0.790 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.274 -8.401 3.684 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.002 -9.745 2.196 1.00 0.00 H new ATOM 0 HB3 PHE A 13 0.237 -9.079 3.800 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.264 -9.873 5.704 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.188 -11.801 1.867 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.319 -11.886 6.695 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.245 -13.813 2.858 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.810 -13.856 5.271 1.00 0.00 H new ATOM 219 N PHE A 14 -0.775 -6.338 3.753 1.00 0.00 N ATOM 220 CA PHE A 14 -0.166 -5.013 3.681 1.00 0.00 C ATOM 221 C PHE A 14 1.097 -4.935 4.522 1.00 0.00 C ATOM 222 O PHE A 14 1.143 -5.415 5.655 1.00 0.00 O ATOM 223 CB PHE A 14 -1.142 -3.947 4.170 1.00 0.00 C ATOM 224 CG PHE A 14 -2.162 -3.679 3.097 1.00 0.00 C ATOM 225 CD1 PHE A 14 -3.018 -4.699 2.667 1.00 0.00 C ATOM 226 CD2 PHE A 14 -2.246 -2.409 2.531 1.00 0.00 C ATOM 227 CE1 PHE A 14 -3.959 -4.441 1.663 1.00 0.00 C ATOM 228 CE2 PHE A 14 -3.185 -2.147 1.530 1.00 0.00 C ATOM 229 CZ PHE A 14 -4.043 -3.164 1.094 1.00 0.00 C ATOM 0 H PHE A 14 -1.062 -6.630 4.687 1.00 0.00 H new ATOM 0 HA PHE A 14 0.089 -4.835 2.636 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.636 -4.281 5.083 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -0.605 -3.031 4.415 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -2.953 -5.683 3.108 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.584 -1.625 2.867 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -4.620 -5.226 1.327 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.249 -1.161 1.093 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.769 -2.964 0.320 1.00 0.00 H new ATOM 239 N GLU A 15 2.117 -4.304 3.953 1.00 0.00 N ATOM 240 CA GLU A 15 3.382 -4.141 4.657 1.00 0.00 C ATOM 241 C GLU A 15 3.500 -2.710 5.183 1.00 0.00 C ATOM 242 O GLU A 15 4.272 -1.901 4.669 1.00 0.00 O ATOM 243 CB GLU A 15 4.560 -4.441 3.725 1.00 0.00 C ATOM 244 CG GLU A 15 5.828 -4.653 4.555 1.00 0.00 C ATOM 245 CD GLU A 15 5.976 -6.133 4.891 1.00 0.00 C ATOM 246 OE1 GLU A 15 5.002 -6.722 5.330 1.00 0.00 O ATOM 247 OE2 GLU A 15 7.062 -6.656 4.704 1.00 0.00 O ATOM 0 H GLU A 15 2.094 -3.901 3.016 1.00 0.00 H new ATOM 0 HA GLU A 15 3.407 -4.842 5.491 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.349 -5.330 3.130 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.704 -3.617 3.026 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.700 -4.306 4.001 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.778 -4.065 5.471 1.00 0.00 H new ATOM 254 N SER A 16 2.715 -2.405 6.216 1.00 0.00 N ATOM 255 CA SER A 16 2.730 -1.065 6.810 1.00 0.00 C ATOM 256 C SER A 16 4.142 -0.679 7.250 1.00 0.00 C ATOM 257 O SER A 16 4.492 0.501 7.292 1.00 0.00 O ATOM 258 CB SER A 16 1.797 -1.005 8.020 1.00 0.00 C ATOM 259 OG SER A 16 2.038 -2.130 8.854 1.00 0.00 O ATOM 0 H SER A 16 2.067 -3.058 6.656 1.00 0.00 H new ATOM 0 HA SER A 16 2.388 -0.363 6.050 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.963 -0.083 8.577 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.757 -0.997 7.692 1.00 0.00 H new ATOM 0 HG SER A 16 1.443 -2.094 9.632 1.00 0.00 H new ATOM 265 N HIS A 17 4.951 -1.688 7.572 1.00 0.00 N ATOM 266 CA HIS A 17 6.327 -1.443 8.001 1.00 0.00 C ATOM 267 C HIS A 17 7.111 -0.682 6.928 1.00 0.00 C ATOM 268 O HIS A 17 8.128 -0.053 7.219 1.00 0.00 O ATOM 269 CB HIS A 17 7.039 -2.768 8.289 1.00 0.00 C ATOM 270 CG HIS A 17 6.759 -3.191 9.704 1.00 0.00 C ATOM 271 ND1 HIS A 17 7.624 -4.007 10.416 1.00 0.00 N ATOM 272 CD2 HIS A 17 5.714 -2.920 10.553 1.00 0.00 C ATOM 273 CE1 HIS A 17 7.090 -4.196 11.637 1.00 0.00 C ATOM 274 NE2 HIS A 17 5.925 -3.556 11.773 1.00 0.00 N ATOM 0 H HIS A 17 4.682 -2.671 7.545 1.00 0.00 H new ATOM 0 HA HIS A 17 6.287 -0.840 8.908 1.00 0.00 H new ATOM 0 HB2 HIS A 17 6.697 -3.535 7.594 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.113 -2.657 8.137 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.859 -2.307 10.311 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.548 -4.792 12.412 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.320 -3.537 12.594 1.00 0.00 H new ATOM 282 N VAL A 18 6.630 -0.746 5.682 1.00 0.00 N ATOM 283 CA VAL A 18 7.293 -0.061 4.576 1.00 0.00 C ATOM 284 C VAL A 18 7.432 1.432 4.871 1.00 0.00 C ATOM 285 O VAL A 18 6.698 2.002 5.678 1.00 0.00 O ATOM 286 CB VAL A 18 6.493 -0.250 3.276 1.00 0.00 C ATOM 287 CG1 VAL A 18 7.189 0.461 2.109 1.00 0.00 C ATOM 288 CG2 VAL A 18 6.394 -1.742 2.956 1.00 0.00 C ATOM 0 H VAL A 18 5.790 -1.262 5.419 1.00 0.00 H new ATOM 0 HA VAL A 18 8.286 -0.494 4.458 1.00 0.00 H new ATOM 0 HB VAL A 18 5.499 0.176 3.413 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.609 0.317 1.197 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.266 1.527 2.326 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.188 0.046 1.973 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.827 -1.880 2.035 1.00 0.00 H new ATOM 0 HG22 VAL A 18 7.395 -2.155 2.831 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.889 -2.257 3.773 1.00 0.00 H new ATOM 298 N ALA A 19 8.383 2.045 4.185 1.00 0.00 N ATOM 299 CA ALA A 19 8.640 3.467 4.337 1.00 0.00 C ATOM 300 C ALA A 19 9.143 4.026 3.014 1.00 0.00 C ATOM 301 O ALA A 19 9.896 3.370 2.297 1.00 0.00 O ATOM 302 CB ALA A 19 9.688 3.717 5.423 1.00 0.00 C ATOM 0 H ALA A 19 8.992 1.577 3.514 1.00 0.00 H new ATOM 0 HA ALA A 19 7.714 3.962 4.629 1.00 0.00 H new ATOM 0 HB1 ALA A 19 9.864 4.788 5.519 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.329 3.322 6.373 1.00 0.00 H new ATOM 0 HB3 ALA A 19 10.619 3.219 5.152 1.00 0.00 H new ATOM 308 N ARG A 20 8.706 5.242 2.691 1.00 0.00 N ATOM 309 CA ARG A 20 9.093 5.901 1.433 1.00 0.00 C ATOM 310 C ARG A 20 10.588 5.727 1.124 1.00 0.00 C ATOM 311 O ARG A 20 10.994 5.709 -0.038 1.00 0.00 O ATOM 312 CB ARG A 20 8.767 7.397 1.499 1.00 0.00 C ATOM 313 CG ARG A 20 9.084 8.080 0.158 1.00 0.00 C ATOM 314 CD ARG A 20 8.267 7.442 -0.972 1.00 0.00 C ATOM 315 NE ARG A 20 7.624 8.471 -1.786 1.00 0.00 N ATOM 316 CZ ARG A 20 8.052 8.736 -3.017 1.00 0.00 C ATOM 317 NH1 ARG A 20 9.331 8.736 -3.277 1.00 0.00 N ATOM 318 NH2 ARG A 20 7.193 8.996 -3.964 1.00 0.00 N ATOM 0 H ARG A 20 8.083 5.796 3.279 1.00 0.00 H new ATOM 0 HA ARG A 20 8.523 5.425 0.635 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.714 7.535 1.743 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.343 7.865 2.297 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.859 9.144 0.222 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.148 7.992 -0.060 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.917 6.830 -1.597 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.511 6.778 -0.552 1.00 0.00 H new ATOM 0 HE ARG A 20 6.835 8.994 -1.405 1.00 0.00 H new ATOM 0 HH11 ARG A 20 10.002 8.533 -2.536 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.660 8.939 -4.221 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.194 8.996 -3.760 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.521 9.199 -4.908 1.00 0.00 H new ATOM 332 N ALA A 21 11.395 5.605 2.174 1.00 0.00 N ATOM 333 CA ALA A 21 12.837 5.439 1.999 1.00 0.00 C ATOM 334 C ALA A 21 13.150 4.192 1.179 1.00 0.00 C ATOM 335 O ALA A 21 13.765 4.269 0.115 1.00 0.00 O ATOM 336 CB ALA A 21 13.531 5.327 3.357 1.00 0.00 C ATOM 0 H ALA A 21 11.081 5.617 3.145 1.00 0.00 H new ATOM 0 HA ALA A 21 13.206 6.317 1.468 1.00 0.00 H new ATOM 0 HB1 ALA A 21 14.604 5.204 3.208 1.00 0.00 H new ATOM 0 HB2 ALA A 21 13.346 6.232 3.936 1.00 0.00 H new ATOM 0 HB3 ALA A 21 13.138 4.465 3.896 1.00 0.00 H new ATOM 342 N ASN A 22 12.728 3.042 1.689 1.00 0.00 N ATOM 343 CA ASN A 22 12.973 1.778 1.004 1.00 0.00 C ATOM 344 C ASN A 22 11.972 1.539 -0.130 1.00 0.00 C ATOM 345 O ASN A 22 12.094 0.565 -0.867 1.00 0.00 O ATOM 346 CB ASN A 22 12.896 0.618 1.995 1.00 0.00 C ATOM 347 CG ASN A 22 11.550 0.635 2.708 1.00 0.00 C ATOM 348 OD1 ASN A 22 11.224 1.590 3.413 1.00 0.00 O ATOM 349 ND2 ASN A 22 10.740 -0.379 2.568 1.00 0.00 N ATOM 0 H ASN A 22 12.218 2.957 2.568 1.00 0.00 H new ATOM 0 HA ASN A 22 13.972 1.834 0.571 1.00 0.00 H new ATOM 0 HB2 ASN A 22 13.028 -0.329 1.471 1.00 0.00 H new ATOM 0 HB3 ASN A 22 13.704 0.695 2.723 1.00 0.00 H new ATOM 0 HD21 ASN A 22 9.837 -0.380 3.043 1.00 0.00 H new ATOM 0 HD22 ASN A 22 11.010 -1.170 1.984 1.00 0.00 H new ATOM 356 N VAL A 23 10.990 2.431 -0.285 1.00 0.00 N ATOM 357 CA VAL A 23 10.013 2.267 -1.360 1.00 0.00 C ATOM 358 C VAL A 23 10.631 2.732 -2.676 1.00 0.00 C ATOM 359 O VAL A 23 11.248 3.794 -2.747 1.00 0.00 O ATOM 360 CB VAL A 23 8.738 3.070 -1.079 1.00 0.00 C ATOM 361 CG1 VAL A 23 7.694 2.784 -2.165 1.00 0.00 C ATOM 362 CG2 VAL A 23 8.168 2.674 0.291 1.00 0.00 C ATOM 0 H VAL A 23 10.853 3.253 0.304 1.00 0.00 H new ATOM 0 HA VAL A 23 9.743 1.213 -1.423 1.00 0.00 H new ATOM 0 HB VAL A 23 8.980 4.133 -1.080 1.00 0.00 H new ATOM 0 HG11 VAL A 23 6.790 3.357 -1.960 1.00 0.00 H new ATOM 0 HG12 VAL A 23 8.093 3.071 -3.138 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.456 1.720 -2.170 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.262 3.247 0.487 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.932 1.610 0.293 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.905 2.884 1.066 1.00 0.00 H new ATOM 372 N LYS A 24 10.470 1.915 -3.709 1.00 0.00 N ATOM 373 CA LYS A 24 11.031 2.240 -5.018 1.00 0.00 C ATOM 374 C LYS A 24 10.037 3.040 -5.851 1.00 0.00 C ATOM 375 O LYS A 24 10.358 4.112 -6.363 1.00 0.00 O ATOM 376 CB LYS A 24 11.399 0.963 -5.775 1.00 0.00 C ATOM 377 CG LYS A 24 12.221 1.322 -7.015 1.00 0.00 C ATOM 378 CD LYS A 24 13.205 0.192 -7.323 1.00 0.00 C ATOM 379 CE LYS A 24 13.616 0.259 -8.795 1.00 0.00 C ATOM 380 NZ LYS A 24 14.254 1.576 -9.073 1.00 0.00 N ATOM 0 H LYS A 24 9.962 1.032 -3.670 1.00 0.00 H new ATOM 0 HA LYS A 24 11.927 2.839 -4.854 1.00 0.00 H new ATOM 0 HB2 LYS A 24 11.969 0.296 -5.128 1.00 0.00 H new ATOM 0 HB3 LYS A 24 10.495 0.428 -6.067 1.00 0.00 H new ATOM 0 HG2 LYS A 24 11.561 1.485 -7.867 1.00 0.00 H new ATOM 0 HG3 LYS A 24 12.762 2.253 -6.848 1.00 0.00 H new ATOM 0 HD2 LYS A 24 14.084 0.278 -6.685 1.00 0.00 H new ATOM 0 HD3 LYS A 24 12.746 -0.773 -7.106 1.00 0.00 H new ATOM 0 HE2 LYS A 24 14.309 -0.549 -9.027 1.00 0.00 H new ATOM 0 HE3 LYS A 24 12.743 0.124 -9.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 14.713 1.549 -10.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.529 2.322 -9.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 14.966 1.778 -8.343 1.00 0.00 H new ATOM 394 N HIS A 25 8.829 2.506 -5.987 1.00 0.00 N ATOM 395 CA HIS A 25 7.799 3.185 -6.772 1.00 0.00 C ATOM 396 C HIS A 25 6.422 2.950 -6.163 1.00 0.00 C ATOM 397 O HIS A 25 6.268 2.174 -5.219 1.00 0.00 O ATOM 398 CB HIS A 25 7.804 2.677 -8.218 1.00 0.00 C ATOM 399 CG HIS A 25 8.646 3.586 -9.072 1.00 0.00 C ATOM 400 ND1 HIS A 25 10.021 3.670 -8.931 1.00 0.00 N ATOM 401 CD2 HIS A 25 8.319 4.459 -10.081 1.00 0.00 C ATOM 402 CE1 HIS A 25 10.469 4.564 -9.832 1.00 0.00 C ATOM 403 NE2 HIS A 25 9.472 5.074 -10.559 1.00 0.00 N ATOM 0 H HIS A 25 8.539 1.620 -5.573 1.00 0.00 H new ATOM 0 HA HIS A 25 8.019 4.253 -6.764 1.00 0.00 H new ATOM 0 HB2 HIS A 25 8.196 1.661 -8.255 1.00 0.00 H new ATOM 0 HB3 HIS A 25 6.785 2.640 -8.604 1.00 0.00 H new ATOM 0 HD2 HIS A 25 7.319 4.640 -10.447 1.00 0.00 H new ATOM 0 HE1 HIS A 25 11.507 4.835 -9.952 1.00 0.00 H new ATOM 0 HE2 HIS A 25 9.541 5.766 -11.305 1.00 0.00 H new ATOM 411 N LEU A 26 5.419 3.630 -6.714 1.00 0.00 N ATOM 412 CA LEU A 26 4.058 3.484 -6.213 1.00 0.00 C ATOM 413 C LEU A 26 3.070 3.260 -7.348 1.00 0.00 C ATOM 414 O LEU A 26 3.158 3.876 -8.411 1.00 0.00 O ATOM 415 CB LEU A 26 3.613 4.731 -5.451 1.00 0.00 C ATOM 416 CG LEU A 26 4.260 4.782 -4.065 1.00 0.00 C ATOM 417 CD1 LEU A 26 3.781 6.038 -3.339 1.00 0.00 C ATOM 418 CD2 LEU A 26 3.850 3.554 -3.249 1.00 0.00 C ATOM 0 H LEU A 26 5.521 4.278 -7.495 1.00 0.00 H new ATOM 0 HA LEU A 26 4.066 2.620 -5.549 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.883 5.623 -6.016 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.528 4.733 -5.351 1.00 0.00 H new ATOM 0 HG LEU A 26 5.344 4.797 -4.176 1.00 0.00 H new ATOM 0 HD11 LEU A 26 4.237 6.083 -2.350 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.068 6.920 -3.911 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.696 6.008 -3.237 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.315 3.599 -2.264 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.766 3.537 -3.137 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.176 2.650 -3.763 1.00 0.00 H new ATOM 430 N LYS A 27 2.112 2.386 -7.086 1.00 0.00 N ATOM 431 CA LYS A 27 1.066 2.081 -8.058 1.00 0.00 C ATOM 432 C LYS A 27 -0.243 1.817 -7.320 1.00 0.00 C ATOM 433 O LYS A 27 -0.245 1.610 -6.110 1.00 0.00 O ATOM 434 CB LYS A 27 1.438 0.851 -8.891 1.00 0.00 C ATOM 435 CG LYS A 27 2.211 1.290 -10.136 1.00 0.00 C ATOM 436 CD LYS A 27 2.793 0.060 -10.835 1.00 0.00 C ATOM 437 CE LYS A 27 1.747 -0.531 -11.783 1.00 0.00 C ATOM 438 NZ LYS A 27 2.131 -1.927 -12.136 1.00 0.00 N ATOM 0 H LYS A 27 2.034 1.873 -6.208 1.00 0.00 H new ATOM 0 HA LYS A 27 0.954 2.932 -8.730 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.044 0.166 -8.297 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.537 0.310 -9.182 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.551 1.829 -10.815 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.011 1.976 -9.857 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.689 0.335 -11.391 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.092 -0.684 -10.096 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.765 -0.521 -11.310 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.673 0.077 -12.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.421 -2.330 -12.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.060 -1.924 -12.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.180 -2.503 -11.271 1.00 0.00 H new ATOM 452 N ILE A 28 -1.359 1.835 -8.046 1.00 0.00 N ATOM 453 CA ILE A 28 -2.655 1.599 -7.420 1.00 0.00 C ATOM 454 C ILE A 28 -3.545 0.751 -8.324 1.00 0.00 C ATOM 455 O ILE A 28 -3.512 0.876 -9.549 1.00 0.00 O ATOM 456 CB ILE A 28 -3.360 2.926 -7.134 1.00 0.00 C ATOM 457 CG1 ILE A 28 -2.429 3.837 -6.329 1.00 0.00 C ATOM 458 CG2 ILE A 28 -4.633 2.664 -6.331 1.00 0.00 C ATOM 459 CD1 ILE A 28 -3.070 5.218 -6.179 1.00 0.00 C ATOM 0 H ILE A 28 -1.392 2.007 -9.051 1.00 0.00 H new ATOM 0 HA ILE A 28 -2.481 1.068 -6.484 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.617 3.410 -8.076 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -2.239 3.404 -5.347 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.465 3.924 -6.831 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -5.136 3.609 -6.127 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -5.297 2.016 -6.903 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -4.376 2.179 -5.389 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -2.407 5.866 -5.606 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.237 5.651 -7.165 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -4.023 5.122 -5.659 1.00 0.00 H new ATOM 471 N LEU A 29 -4.348 -0.107 -7.701 1.00 0.00 N ATOM 472 CA LEU A 29 -5.258 -0.969 -8.451 1.00 0.00 C ATOM 473 C LEU A 29 -6.705 -0.594 -8.136 1.00 0.00 C ATOM 474 O LEU A 29 -7.107 -0.530 -6.975 1.00 0.00 O ATOM 475 CB LEU A 29 -5.024 -2.447 -8.092 1.00 0.00 C ATOM 476 CG LEU A 29 -4.310 -3.176 -9.243 1.00 0.00 C ATOM 477 CD1 LEU A 29 -5.161 -3.105 -10.514 1.00 0.00 C ATOM 478 CD2 LEU A 29 -2.940 -2.532 -9.501 1.00 0.00 C ATOM 0 H LEU A 29 -4.388 -0.224 -6.689 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.066 -0.830 -9.515 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.426 -2.516 -7.184 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.978 -2.932 -7.883 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.168 -4.220 -8.965 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.649 -3.623 -11.324 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.126 -3.579 -10.333 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.315 -2.062 -10.791 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.441 -3.054 -10.317 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.075 -1.484 -9.769 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.330 -2.600 -8.600 1.00 0.00 H new ATOM 490 N ASN A 30 -7.482 -0.347 -9.187 1.00 0.00 N ATOM 491 CA ASN A 30 -8.885 0.022 -9.013 1.00 0.00 C ATOM 492 C ASN A 30 -9.767 -1.223 -9.019 1.00 0.00 C ATOM 493 O ASN A 30 -10.127 -1.743 -10.075 1.00 0.00 O ATOM 494 CB ASN A 30 -9.338 0.958 -10.136 1.00 0.00 C ATOM 495 CG ASN A 30 -10.538 1.773 -9.665 1.00 0.00 C ATOM 496 OD1 ASN A 30 -11.364 1.284 -8.895 1.00 0.00 O ATOM 497 ND2 ASN A 30 -10.685 2.999 -10.088 1.00 0.00 N ATOM 0 H ASN A 30 -7.170 -0.394 -10.157 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.981 0.533 -8.055 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.523 1.623 -10.421 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.602 0.380 -11.021 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -11.485 3.552 -9.780 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -10.000 3.404 -10.726 1.00 0.00 H new ATOM 504 N THR A 31 -10.108 -1.694 -7.823 1.00 0.00 N ATOM 505 CA THR A 31 -10.947 -2.881 -7.693 1.00 0.00 C ATOM 506 C THR A 31 -12.347 -2.489 -7.204 1.00 0.00 C ATOM 507 O THR A 31 -12.488 -1.550 -6.423 1.00 0.00 O ATOM 508 CB THR A 31 -10.325 -3.861 -6.693 1.00 0.00 C ATOM 509 OG1 THR A 31 -8.916 -3.672 -6.660 1.00 0.00 O ATOM 510 CG2 THR A 31 -10.636 -5.298 -7.117 1.00 0.00 C ATOM 0 H THR A 31 -9.820 -1.277 -6.938 1.00 0.00 H new ATOM 0 HA THR A 31 -11.023 -3.357 -8.671 1.00 0.00 H new ATOM 0 HB THR A 31 -10.742 -3.679 -5.702 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.590 -3.798 -5.744 1.00 0.00 H new ATOM 0 HG21 THR A 31 -10.192 -5.992 -6.403 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.716 -5.444 -7.142 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.222 -5.483 -8.108 1.00 0.00 H new ATOM 518 N PRO A 32 -13.400 -3.198 -7.648 1.00 0.00 N ATOM 519 CA PRO A 32 -14.782 -2.897 -7.230 1.00 0.00 C ATOM 520 C PRO A 32 -15.141 -3.546 -5.898 1.00 0.00 C ATOM 521 O PRO A 32 -15.643 -2.893 -4.984 1.00 0.00 O ATOM 522 CB PRO A 32 -15.611 -3.488 -8.361 1.00 0.00 C ATOM 523 CG PRO A 32 -14.765 -4.572 -9.015 1.00 0.00 C ATOM 524 CD PRO A 32 -13.311 -4.340 -8.591 1.00 0.00 C ATOM 0 HA PRO A 32 -14.946 -1.831 -7.070 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -16.543 -3.904 -7.979 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -15.879 -2.719 -9.085 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -15.102 -5.561 -8.704 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -14.859 -4.530 -10.100 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -12.887 -5.223 -8.112 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -12.677 -4.105 -9.446 1.00 0.00 H new ATOM 532 N ASN A 33 -14.869 -4.844 -5.800 1.00 0.00 N ATOM 533 CA ASN A 33 -15.155 -5.589 -4.579 1.00 0.00 C ATOM 534 C ASN A 33 -14.421 -4.976 -3.386 1.00 0.00 C ATOM 535 O ASN A 33 -14.858 -5.101 -2.241 1.00 0.00 O ATOM 536 CB ASN A 33 -14.727 -7.049 -4.731 1.00 0.00 C ATOM 537 CG ASN A 33 -15.777 -7.806 -5.536 1.00 0.00 C ATOM 538 OD1 ASN A 33 -16.932 -7.908 -5.122 1.00 0.00 O ATOM 539 ND2 ASN A 33 -15.443 -8.348 -6.676 1.00 0.00 N ATOM 0 H ASN A 33 -14.453 -5.399 -6.548 1.00 0.00 H new ATOM 0 HA ASN A 33 -16.230 -5.540 -4.403 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -13.760 -7.105 -5.231 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -14.606 -7.507 -3.750 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -16.139 -8.855 -7.223 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -14.486 -8.264 -7.020 1.00 0.00 H new ATOM 546 N CYS A 34 -13.301 -4.311 -3.665 1.00 0.00 N ATOM 547 CA CYS A 34 -12.515 -3.680 -2.609 1.00 0.00 C ATOM 548 C CYS A 34 -12.322 -2.198 -2.911 1.00 0.00 C ATOM 549 O CYS A 34 -12.736 -1.705 -3.959 1.00 0.00 O ATOM 550 CB CYS A 34 -11.140 -4.342 -2.492 1.00 0.00 C ATOM 551 SG CYS A 34 -11.342 -6.104 -2.132 1.00 0.00 S ATOM 0 H CYS A 34 -12.921 -4.196 -4.605 1.00 0.00 H new ATOM 0 HA CYS A 34 -13.056 -3.799 -1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -10.583 -4.212 -3.420 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.561 -3.863 -1.702 1.00 0.00 H new ATOM 0 HG CYS A 34 -10.173 -6.664 -2.035 1.00 0.00 H new ATOM 556 N ALA A 35 -11.680 -1.495 -1.984 1.00 0.00 N ATOM 557 CA ALA A 35 -11.425 -0.069 -2.166 1.00 0.00 C ATOM 558 C ALA A 35 -10.150 0.124 -2.986 1.00 0.00 C ATOM 559 O ALA A 35 -9.658 -0.815 -3.612 1.00 0.00 O ATOM 560 CB ALA A 35 -11.271 0.622 -0.809 1.00 0.00 C ATOM 0 H ALA A 35 -11.330 -1.883 -1.108 1.00 0.00 H new ATOM 0 HA ALA A 35 -12.270 0.374 -2.693 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -11.081 1.685 -0.961 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -12.186 0.496 -0.231 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -10.436 0.178 -0.267 1.00 0.00 H new ATOM 566 N LEU A 36 -9.613 1.341 -2.975 1.00 0.00 N ATOM 567 CA LEU A 36 -8.390 1.617 -3.722 1.00 0.00 C ATOM 568 C LEU A 36 -7.186 1.109 -2.941 1.00 0.00 C ATOM 569 O LEU A 36 -6.697 1.767 -2.022 1.00 0.00 O ATOM 570 CB LEU A 36 -8.235 3.119 -3.967 1.00 0.00 C ATOM 571 CG LEU A 36 -8.917 3.497 -5.283 1.00 0.00 C ATOM 572 CD1 LEU A 36 -8.999 5.019 -5.399 1.00 0.00 C ATOM 573 CD2 LEU A 36 -8.106 2.944 -6.458 1.00 0.00 C ATOM 0 H LEU A 36 -9.997 2.138 -2.467 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.450 1.107 -4.683 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -8.676 3.680 -3.143 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -7.179 3.385 -4.004 1.00 0.00 H new ATOM 0 HG LEU A 36 -9.922 3.075 -5.302 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.485 5.287 -6.337 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -9.576 5.417 -4.565 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -7.994 5.440 -5.378 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -8.593 3.214 -7.395 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -7.101 3.365 -6.437 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -8.046 1.858 -6.380 1.00 0.00 H new ATOM 585 N GLN A 37 -6.715 -0.074 -3.322 1.00 0.00 N ATOM 586 CA GLN A 37 -5.567 -0.676 -2.658 1.00 0.00 C ATOM 587 C GLN A 37 -4.280 -0.196 -3.312 1.00 0.00 C ATOM 588 O GLN A 37 -3.896 -0.673 -4.380 1.00 0.00 O ATOM 589 CB GLN A 37 -5.625 -2.204 -2.746 1.00 0.00 C ATOM 590 CG GLN A 37 -6.975 -2.708 -2.227 1.00 0.00 C ATOM 591 CD GLN A 37 -7.345 -3.995 -2.947 1.00 0.00 C ATOM 592 OE1 GLN A 37 -7.545 -3.999 -4.161 1.00 0.00 O ATOM 593 NE2 GLN A 37 -7.455 -5.100 -2.261 1.00 0.00 N ATOM 0 H GLN A 37 -7.108 -0.630 -4.081 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.589 -0.377 -1.610 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -5.481 -2.523 -3.778 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -4.815 -2.641 -2.162 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.922 -2.882 -1.152 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.744 -1.953 -2.390 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.289 -5.094 -1.255 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.707 -5.969 -2.731 1.00 0.00 H new ATOM 602 N ILE A 38 -3.615 0.756 -2.665 1.00 0.00 N ATOM 603 CA ILE A 38 -2.371 1.282 -3.208 1.00 0.00 C ATOM 604 C ILE A 38 -1.286 0.219 -3.139 1.00 0.00 C ATOM 605 O ILE A 38 -0.925 -0.263 -2.063 1.00 0.00 O ATOM 606 CB ILE A 38 -1.904 2.524 -2.444 1.00 0.00 C ATOM 607 CG1 ILE A 38 -3.038 3.552 -2.393 1.00 0.00 C ATOM 608 CG2 ILE A 38 -0.694 3.138 -3.163 1.00 0.00 C ATOM 609 CD1 ILE A 38 -2.844 4.465 -1.183 1.00 0.00 C ATOM 0 H ILE A 38 -3.910 1.171 -1.781 1.00 0.00 H new ATOM 0 HA ILE A 38 -2.556 1.564 -4.245 1.00 0.00 H new ATOM 0 HB ILE A 38 -1.624 2.242 -1.429 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.050 4.142 -3.309 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -4.001 3.045 -2.329 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.359 4.023 -2.621 1.00 0.00 H new ATOM 0 HG22 ILE A 38 0.115 2.408 -3.202 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.978 3.419 -4.177 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.651 5.197 -1.146 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.854 3.868 -0.271 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.888 4.983 -1.267 1.00 0.00 H new ATOM 621 N VAL A 39 -0.756 -0.119 -4.301 1.00 0.00 N ATOM 622 CA VAL A 39 0.308 -1.106 -4.381 1.00 0.00 C ATOM 623 C VAL A 39 1.643 -0.383 -4.428 1.00 0.00 C ATOM 624 O VAL A 39 1.691 0.842 -4.546 1.00 0.00 O ATOM 625 CB VAL A 39 0.154 -1.992 -5.622 1.00 0.00 C ATOM 626 CG1 VAL A 39 -1.154 -2.778 -5.528 1.00 0.00 C ATOM 627 CG2 VAL A 39 0.134 -1.125 -6.880 1.00 0.00 C ATOM 0 H VAL A 39 -1.042 0.272 -5.198 1.00 0.00 H new ATOM 0 HA VAL A 39 0.256 -1.750 -3.503 1.00 0.00 H new ATOM 0 HB VAL A 39 0.995 -2.683 -5.674 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.264 -3.408 -6.410 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.140 -3.403 -4.635 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.992 -2.084 -5.471 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.024 -1.761 -7.758 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.703 -0.429 -6.829 1.00 0.00 H new ATOM 0 HG23 VAL A 39 1.067 -0.566 -6.951 1.00 0.00 H new ATOM 637 N ALA A 40 2.722 -1.138 -4.322 1.00 0.00 N ATOM 638 CA ALA A 40 4.042 -0.531 -4.340 1.00 0.00 C ATOM 639 C ALA A 40 5.115 -1.552 -4.650 1.00 0.00 C ATOM 640 O ALA A 40 4.840 -2.733 -4.835 1.00 0.00 O ATOM 641 CB ALA A 40 4.347 0.081 -2.980 1.00 0.00 C ATOM 0 H ALA A 40 2.713 -2.153 -4.224 1.00 0.00 H new ATOM 0 HA ALA A 40 4.041 0.234 -5.117 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.338 0.535 -2.999 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.603 0.844 -2.749 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.319 -0.696 -2.217 1.00 0.00 H new ATOM 647 N ARG A 41 6.348 -1.067 -4.676 1.00 0.00 N ATOM 648 CA ARG A 41 7.500 -1.922 -4.934 1.00 0.00 C ATOM 649 C ARG A 41 8.670 -1.473 -4.065 1.00 0.00 C ATOM 650 O ARG A 41 9.175 -0.357 -4.207 1.00 0.00 O ATOM 651 CB ARG A 41 7.892 -1.865 -6.409 1.00 0.00 C ATOM 652 CG ARG A 41 8.731 -3.097 -6.770 1.00 0.00 C ATOM 653 CD ARG A 41 10.219 -2.738 -6.751 1.00 0.00 C ATOM 654 NE ARG A 41 10.907 -3.341 -7.889 1.00 0.00 N ATOM 655 CZ ARG A 41 10.577 -3.022 -9.137 1.00 0.00 C ATOM 656 NH1 ARG A 41 10.817 -1.821 -9.590 1.00 0.00 N ATOM 657 NH2 ARG A 41 10.014 -3.909 -9.910 1.00 0.00 N ATOM 0 H ARG A 41 6.578 -0.085 -4.522 1.00 0.00 H new ATOM 0 HA ARG A 41 7.238 -2.951 -4.689 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.998 -1.827 -7.031 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.459 -0.956 -6.610 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.533 -3.902 -6.063 1.00 0.00 H new ATOM 0 HG3 ARG A 41 8.449 -3.463 -7.757 1.00 0.00 H new ATOM 0 HD2 ARG A 41 10.338 -1.655 -6.779 1.00 0.00 H new ATOM 0 HD3 ARG A 41 10.670 -3.084 -5.821 1.00 0.00 H new ATOM 0 HE ARG A 41 11.652 -4.017 -7.724 1.00 0.00 H new ATOM 0 HH11 ARG A 41 11.258 -1.127 -8.986 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.564 -1.577 -10.547 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.827 -4.848 -9.557 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.761 -3.664 -10.867 1.00 0.00 H new ATOM 671 N LEU A 42 9.072 -2.348 -3.139 1.00 0.00 N ATOM 672 CA LEU A 42 10.159 -2.035 -2.217 1.00 0.00 C ATOM 673 C LEU A 42 11.522 -2.218 -2.875 1.00 0.00 C ATOM 674 O LEU A 42 11.672 -2.958 -3.849 1.00 0.00 O ATOM 675 CB LEU A 42 10.094 -2.930 -0.980 1.00 0.00 C ATOM 676 CG LEU A 42 8.672 -2.944 -0.415 1.00 0.00 C ATOM 677 CD1 LEU A 42 8.603 -3.924 0.755 1.00 0.00 C ATOM 678 CD2 LEU A 42 8.301 -1.543 0.076 1.00 0.00 C ATOM 0 H LEU A 42 8.662 -3.273 -3.011 1.00 0.00 H new ATOM 0 HA LEU A 42 10.038 -0.991 -1.929 1.00 0.00 H new ATOM 0 HB2 LEU A 42 10.401 -3.943 -1.238 1.00 0.00 H new ATOM 0 HB3 LEU A 42 10.791 -2.569 -0.223 1.00 0.00 H new ATOM 0 HG LEU A 42 7.975 -3.252 -1.194 1.00 0.00 H new ATOM 0 HD11 LEU A 42 7.591 -3.936 1.160 1.00 0.00 H new ATOM 0 HD12 LEU A 42 8.868 -4.923 0.409 1.00 0.00 H new ATOM 0 HD13 LEU A 42 9.301 -3.613 1.532 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.288 -1.555 0.478 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.997 -1.234 0.856 1.00 0.00 H new ATOM 0 HD23 LEU A 42 8.353 -0.840 -0.756 1.00 0.00 H new ATOM 690 N LYS A 43 12.509 -1.526 -2.309 1.00 0.00 N ATOM 691 CA LYS A 43 13.880 -1.579 -2.808 1.00 0.00 C ATOM 692 C LYS A 43 14.686 -2.634 -2.061 1.00 0.00 C ATOM 693 O LYS A 43 15.115 -3.635 -2.636 1.00 0.00 O ATOM 694 CB LYS A 43 14.556 -0.215 -2.621 1.00 0.00 C ATOM 695 CG LYS A 43 14.360 0.635 -3.875 1.00 0.00 C ATOM 696 CD LYS A 43 15.450 1.707 -3.943 1.00 0.00 C ATOM 697 CE LYS A 43 15.777 2.014 -5.405 1.00 0.00 C ATOM 698 NZ LYS A 43 16.799 3.096 -5.470 1.00 0.00 N ATOM 0 H LYS A 43 12.382 -0.919 -1.499 1.00 0.00 H new ATOM 0 HA LYS A 43 13.846 -1.838 -3.866 1.00 0.00 H new ATOM 0 HB2 LYS A 43 14.134 0.295 -1.755 1.00 0.00 H new ATOM 0 HB3 LYS A 43 15.620 -0.350 -2.424 1.00 0.00 H new ATOM 0 HG2 LYS A 43 14.399 0.005 -4.764 1.00 0.00 H new ATOM 0 HG3 LYS A 43 13.376 1.103 -3.859 1.00 0.00 H new ATOM 0 HD2 LYS A 43 15.116 2.613 -3.437 1.00 0.00 H new ATOM 0 HD3 LYS A 43 16.345 1.364 -3.424 1.00 0.00 H new ATOM 0 HE2 LYS A 43 16.149 1.118 -5.901 1.00 0.00 H new ATOM 0 HE3 LYS A 43 14.874 2.320 -5.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 17.021 3.304 -6.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 16.428 3.952 -5.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 17.663 2.788 -4.980 1.00 0.00 H new ATOM 712 N ASN A 44 14.890 -2.393 -0.767 1.00 0.00 N ATOM 713 CA ASN A 44 15.651 -3.316 0.079 1.00 0.00 C ATOM 714 C ASN A 44 15.149 -4.752 -0.072 1.00 0.00 C ATOM 715 O ASN A 44 15.899 -5.710 0.120 1.00 0.00 O ATOM 716 CB ASN A 44 15.541 -2.903 1.549 1.00 0.00 C ATOM 717 CG ASN A 44 16.656 -1.922 1.888 1.00 0.00 C ATOM 718 OD1 ASN A 44 16.565 -0.735 1.574 1.00 0.00 O ATOM 719 ND2 ASN A 44 17.716 -2.350 2.518 1.00 0.00 N ATOM 0 H ASN A 44 14.540 -1.568 -0.280 1.00 0.00 H new ATOM 0 HA ASN A 44 16.692 -3.271 -0.242 1.00 0.00 H new ATOM 0 HB2 ASN A 44 14.570 -2.445 1.737 1.00 0.00 H new ATOM 0 HB3 ASN A 44 15.608 -3.782 2.190 1.00 0.00 H new ATOM 0 HD21 ASN A 44 18.468 -1.701 2.750 1.00 0.00 H new ATOM 0 HD22 ASN A 44 17.792 -3.333 2.779 1.00 0.00 H new ATOM 726 N ASN A 45 13.873 -4.889 -0.424 1.00 0.00 N ATOM 727 CA ASN A 45 13.282 -6.211 -0.606 1.00 0.00 C ATOM 728 C ASN A 45 13.231 -6.567 -2.090 1.00 0.00 C ATOM 729 O ASN A 45 13.298 -7.737 -2.463 1.00 0.00 O ATOM 730 CB ASN A 45 11.859 -6.253 -0.041 1.00 0.00 C ATOM 731 CG ASN A 45 11.852 -5.707 1.384 1.00 0.00 C ATOM 732 OD1 ASN A 45 11.880 -4.417 1.575 1.00 0.00 O flip ATOM 733 ND2 ASN A 45 11.821 -6.472 2.348 1.00 0.00 N flip ATOM 0 H ASN A 45 13.235 -4.110 -0.587 1.00 0.00 H new ATOM 0 HA ASN A 45 13.904 -6.930 -0.073 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.191 -5.664 -0.669 1.00 0.00 H new ATOM 0 HB3 ASN A 45 11.484 -7.277 -0.050 1.00 0.00 H new ATOM 0 HD21 ASN A 45 11.799 -7.481 2.198 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.817 -6.097 3.297 1.00 0.00 H new ATOM 740 N ASN A 46 13.105 -5.540 -2.932 1.00 0.00 N ATOM 741 CA ASN A 46 13.037 -5.754 -4.376 1.00 0.00 C ATOM 742 C ASN A 46 11.818 -6.606 -4.717 1.00 0.00 C ATOM 743 O ASN A 46 11.930 -7.696 -5.284 1.00 0.00 O ATOM 744 CB ASN A 46 14.307 -6.448 -4.880 1.00 0.00 C ATOM 745 CG ASN A 46 15.525 -5.605 -4.518 1.00 0.00 C ATOM 746 OD1 ASN A 46 15.673 -4.480 -4.995 1.00 0.00 O ATOM 747 ND2 ASN A 46 16.416 -6.086 -3.693 1.00 0.00 N ATOM 0 H ASN A 46 13.049 -4.564 -2.643 1.00 0.00 H new ATOM 0 HA ASN A 46 12.951 -4.784 -4.865 1.00 0.00 H new ATOM 0 HB2 ASN A 46 14.393 -7.440 -4.436 1.00 0.00 H new ATOM 0 HB3 ASN A 46 14.255 -6.586 -5.960 1.00 0.00 H new ATOM 0 HD21 ASN A 46 17.234 -5.529 -3.444 1.00 0.00 H new ATOM 0 HD22 ASN A 46 16.294 -7.018 -3.297 1.00 0.00 H new ATOM 754 N ARG A 47 10.645 -6.095 -4.356 1.00 0.00 N ATOM 755 CA ARG A 47 9.401 -6.816 -4.617 1.00 0.00 C ATOM 756 C ARG A 47 8.207 -5.876 -4.515 1.00 0.00 C ATOM 757 O ARG A 47 8.318 -4.764 -4.001 1.00 0.00 O ATOM 758 CB ARG A 47 9.222 -7.955 -3.612 1.00 0.00 C ATOM 759 CG ARG A 47 9.951 -9.202 -4.119 1.00 0.00 C ATOM 760 CD ARG A 47 9.334 -10.450 -3.484 1.00 0.00 C ATOM 761 NE ARG A 47 10.082 -10.844 -2.293 1.00 0.00 N ATOM 762 CZ ARG A 47 11.060 -11.743 -2.364 1.00 0.00 C ATOM 763 NH1 ARG A 47 12.226 -11.402 -2.839 1.00 0.00 N ATOM 764 NH2 ARG A 47 10.852 -12.966 -1.959 1.00 0.00 N ATOM 0 H ARG A 47 10.528 -5.196 -3.888 1.00 0.00 H new ATOM 0 HA ARG A 47 9.457 -7.225 -5.626 1.00 0.00 H new ATOM 0 HB2 ARG A 47 9.616 -7.661 -2.639 1.00 0.00 H new ATOM 0 HB3 ARG A 47 8.162 -8.171 -3.475 1.00 0.00 H new ATOM 0 HG2 ARG A 47 9.880 -9.261 -5.205 1.00 0.00 H new ATOM 0 HG3 ARG A 47 11.011 -9.142 -3.872 1.00 0.00 H new ATOM 0 HD2 ARG A 47 8.295 -10.254 -3.219 1.00 0.00 H new ATOM 0 HD3 ARG A 47 9.331 -11.268 -4.205 1.00 0.00 H new ATOM 0 HE ARG A 47 9.851 -10.423 -1.393 1.00 0.00 H new ATOM 0 HH11 ARG A 47 12.388 -10.446 -3.156 1.00 0.00 H new ATOM 0 HH12 ARG A 47 12.976 -12.091 -2.893 1.00 0.00 H new ATOM 0 HH21 ARG A 47 9.940 -13.232 -1.588 1.00 0.00 H new ATOM 0 HH22 ARG A 47 11.602 -13.656 -2.013 1.00 0.00 H new ATOM 778 N GLN A 48 7.062 -6.335 -5.015 1.00 0.00 N ATOM 779 CA GLN A 48 5.849 -5.524 -4.981 1.00 0.00 C ATOM 780 C GLN A 48 5.050 -5.798 -3.710 1.00 0.00 C ATOM 781 O GLN A 48 4.859 -6.950 -3.319 1.00 0.00 O ATOM 782 CB GLN A 48 4.971 -5.829 -6.198 1.00 0.00 C ATOM 783 CG GLN A 48 3.803 -4.840 -6.252 1.00 0.00 C ATOM 784 CD GLN A 48 2.658 -5.449 -7.055 1.00 0.00 C ATOM 785 OE1 GLN A 48 2.390 -6.647 -6.956 1.00 0.00 O ATOM 786 NE2 GLN A 48 1.959 -4.688 -7.851 1.00 0.00 N ATOM 0 H GLN A 48 6.949 -7.254 -5.444 1.00 0.00 H new ATOM 0 HA GLN A 48 6.147 -4.476 -4.998 1.00 0.00 H new ATOM 0 HB2 GLN A 48 5.562 -5.759 -7.111 1.00 0.00 H new ATOM 0 HB3 GLN A 48 4.593 -6.850 -6.140 1.00 0.00 H new ATOM 0 HG2 GLN A 48 3.467 -4.602 -5.243 1.00 0.00 H new ATOM 0 HG3 GLN A 48 4.125 -3.905 -6.710 1.00 0.00 H new ATOM 0 HE21 GLN A 48 2.181 -3.696 -7.933 1.00 0.00 H new ATOM 0 HE22 GLN A 48 1.190 -5.085 -8.391 1.00 0.00 H new ATOM 795 N VAL A 49 4.579 -4.728 -3.063 1.00 0.00 N ATOM 796 CA VAL A 49 3.797 -4.891 -1.831 1.00 0.00 C ATOM 797 C VAL A 49 2.664 -3.878 -1.756 1.00 0.00 C ATOM 798 O VAL A 49 2.715 -2.816 -2.372 1.00 0.00 O ATOM 799 CB VAL A 49 4.676 -4.710 -0.588 1.00 0.00 C ATOM 800 CG1 VAL A 49 5.572 -5.932 -0.407 1.00 0.00 C ATOM 801 CG2 VAL A 49 5.540 -3.455 -0.740 1.00 0.00 C ATOM 0 H VAL A 49 4.719 -3.763 -3.361 1.00 0.00 H new ATOM 0 HA VAL A 49 3.389 -5.901 -1.855 1.00 0.00 H new ATOM 0 HB VAL A 49 4.036 -4.600 0.288 1.00 0.00 H new ATOM 0 HG11 VAL A 49 6.195 -5.799 0.478 1.00 0.00 H new ATOM 0 HG12 VAL A 49 4.954 -6.821 -0.285 1.00 0.00 H new ATOM 0 HG13 VAL A 49 6.208 -6.050 -1.284 1.00 0.00 H new ATOM 0 HG21 VAL A 49 6.162 -3.332 0.146 1.00 0.00 H new ATOM 0 HG22 VAL A 49 6.177 -3.556 -1.619 1.00 0.00 H new ATOM 0 HG23 VAL A 49 4.897 -2.582 -0.856 1.00 0.00 H new ATOM 811 N CYS A 50 1.648 -4.212 -0.961 1.00 0.00 N ATOM 812 CA CYS A 50 0.513 -3.319 -0.774 1.00 0.00 C ATOM 813 C CYS A 50 0.764 -2.466 0.462 1.00 0.00 C ATOM 814 O CYS A 50 0.773 -2.974 1.583 1.00 0.00 O ATOM 815 CB CYS A 50 -0.781 -4.117 -0.574 1.00 0.00 C ATOM 816 SG CYS A 50 -1.115 -5.127 -2.042 1.00 0.00 S ATOM 0 H CYS A 50 1.590 -5.088 -0.441 1.00 0.00 H new ATOM 0 HA CYS A 50 0.404 -2.694 -1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.693 -4.755 0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.613 -3.437 -0.392 1.00 0.00 H new ATOM 821 N ILE A 51 0.990 -1.172 0.258 1.00 0.00 N ATOM 822 CA ILE A 51 1.260 -0.291 1.392 1.00 0.00 C ATOM 823 C ILE A 51 -0.029 0.085 2.090 1.00 0.00 C ATOM 824 O ILE A 51 -1.109 0.051 1.502 1.00 0.00 O ATOM 825 CB ILE A 51 1.983 0.987 0.965 1.00 0.00 C ATOM 826 CG1 ILE A 51 3.136 0.653 0.027 1.00 0.00 C ATOM 827 CG2 ILE A 51 2.553 1.673 2.204 1.00 0.00 C ATOM 828 CD1 ILE A 51 3.668 1.945 -0.583 1.00 0.00 C ATOM 0 H ILE A 51 0.992 -0.718 -0.655 1.00 0.00 H new ATOM 0 HA ILE A 51 1.907 -0.843 2.074 1.00 0.00 H new ATOM 0 HB ILE A 51 1.275 1.639 0.453 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.928 0.139 0.572 1.00 0.00 H new ATOM 0 HG13 ILE A 51 2.799 -0.024 -0.758 1.00 0.00 H new ATOM 0 HG21 ILE A 51 3.071 2.586 1.909 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.742 1.921 2.888 1.00 0.00 H new ATOM 0 HG23 ILE A 51 3.254 1.003 2.701 1.00 0.00 H new ATOM 0 HD11 ILE A 51 4.494 1.716 -1.256 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.872 2.439 -1.140 1.00 0.00 H new ATOM 0 HD13 ILE A 51 4.019 2.605 0.211 1.00 0.00 H new ATOM 840 N ASP A 52 0.099 0.434 3.363 1.00 0.00 N ATOM 841 CA ASP A 52 -1.060 0.800 4.160 1.00 0.00 C ATOM 842 C ASP A 52 -1.500 2.229 3.829 1.00 0.00 C ATOM 843 O ASP A 52 -0.661 3.098 3.588 1.00 0.00 O ATOM 844 CB ASP A 52 -0.718 0.709 5.653 1.00 0.00 C ATOM 845 CG ASP A 52 -1.911 0.150 6.422 1.00 0.00 C ATOM 846 OD1 ASP A 52 -2.203 -1.023 6.253 1.00 0.00 O ATOM 847 OD2 ASP A 52 -2.515 0.902 7.170 1.00 0.00 O ATOM 0 H ASP A 52 0.988 0.471 3.862 1.00 0.00 H new ATOM 0 HA ASP A 52 -1.872 0.111 3.929 1.00 0.00 H new ATOM 0 HB2 ASP A 52 0.152 0.069 5.798 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.456 1.695 6.036 1.00 0.00 H new ATOM 852 N PRO A 53 -2.816 2.499 3.813 1.00 0.00 N ATOM 853 CA PRO A 53 -3.335 3.848 3.505 1.00 0.00 C ATOM 854 C PRO A 53 -3.164 4.817 4.673 1.00 0.00 C ATOM 855 O PRO A 53 -3.198 6.034 4.495 1.00 0.00 O ATOM 856 CB PRO A 53 -4.809 3.592 3.219 1.00 0.00 C ATOM 857 CG PRO A 53 -5.177 2.298 3.924 1.00 0.00 C ATOM 858 CD PRO A 53 -3.884 1.504 4.103 1.00 0.00 C ATOM 0 HA PRO A 53 -2.804 4.318 2.678 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -5.422 4.417 3.582 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -4.986 3.511 2.146 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -5.641 2.503 4.889 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -5.900 1.731 3.337 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -3.796 1.105 5.113 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -3.837 0.656 3.420 1.00 0.00 H new ATOM 866 N LYS A 54 -2.975 4.264 5.870 1.00 0.00 N ATOM 867 CA LYS A 54 -2.794 5.093 7.053 1.00 0.00 C ATOM 868 C LYS A 54 -1.309 5.318 7.358 1.00 0.00 C ATOM 869 O LYS A 54 -0.965 5.855 8.411 1.00 0.00 O ATOM 870 CB LYS A 54 -3.454 4.437 8.267 1.00 0.00 C ATOM 871 CG LYS A 54 -3.773 5.507 9.315 1.00 0.00 C ATOM 872 CD LYS A 54 -4.569 4.879 10.460 1.00 0.00 C ATOM 873 CE LYS A 54 -3.649 3.986 11.294 1.00 0.00 C ATOM 874 NZ LYS A 54 -4.419 2.813 11.800 1.00 0.00 N ATOM 0 H LYS A 54 -2.944 3.259 6.042 1.00 0.00 H new ATOM 0 HA LYS A 54 -3.261 6.056 6.849 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -4.368 3.925 7.965 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.791 3.683 8.692 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -2.850 5.944 9.696 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -4.345 6.316 8.861 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.001 5.659 11.087 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.398 4.294 10.062 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -2.807 3.648 10.690 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.236 4.551 12.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -3.794 2.206 12.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -5.208 3.144 12.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.793 2.270 10.996 1.00 0.00 H new ATOM 888 N LEU A 55 -0.423 4.914 6.436 1.00 0.00 N ATOM 889 CA LEU A 55 1.010 5.105 6.659 1.00 0.00 C ATOM 890 C LEU A 55 1.324 6.585 6.775 1.00 0.00 C ATOM 891 O LEU A 55 0.679 7.424 6.155 1.00 0.00 O ATOM 892 CB LEU A 55 1.846 4.486 5.529 1.00 0.00 C ATOM 893 CG LEU A 55 2.492 3.169 5.999 1.00 0.00 C ATOM 894 CD1 LEU A 55 3.407 2.627 4.899 1.00 0.00 C ATOM 895 CD2 LEU A 55 3.325 3.398 7.268 1.00 0.00 C ATOM 0 H LEU A 55 -0.667 4.465 5.553 1.00 0.00 H new ATOM 0 HA LEU A 55 1.272 4.599 7.588 1.00 0.00 H new ATOM 0 HB2 LEU A 55 1.214 4.299 4.661 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.620 5.186 5.215 1.00 0.00 H new ATOM 0 HG LEU A 55 1.698 2.454 6.216 1.00 0.00 H new ATOM 0 HD11 LEU A 55 3.864 1.695 5.232 1.00 0.00 H new ATOM 0 HD12 LEU A 55 2.823 2.443 3.998 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.187 3.357 4.683 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.773 2.456 7.584 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.112 4.123 7.061 1.00 0.00 H new ATOM 0 HD23 LEU A 55 2.682 3.778 8.062 1.00 0.00 H new ATOM 907 N LYS A 56 2.311 6.891 7.597 1.00 0.00 N ATOM 908 CA LYS A 56 2.695 8.276 7.829 1.00 0.00 C ATOM 909 C LYS A 56 3.115 8.970 6.547 1.00 0.00 C ATOM 910 O LYS A 56 2.535 9.986 6.160 1.00 0.00 O ATOM 911 CB LYS A 56 3.838 8.357 8.843 1.00 0.00 C ATOM 912 CG LYS A 56 3.270 8.270 10.260 1.00 0.00 C ATOM 913 CD LYS A 56 4.115 9.127 11.206 1.00 0.00 C ATOM 914 CE LYS A 56 5.166 8.252 11.892 1.00 0.00 C ATOM 915 NZ LYS A 56 5.380 8.735 13.286 1.00 0.00 N ATOM 0 H LYS A 56 2.861 6.205 8.114 1.00 0.00 H new ATOM 0 HA LYS A 56 1.816 8.786 8.224 1.00 0.00 H new ATOM 0 HB2 LYS A 56 4.547 7.546 8.674 1.00 0.00 H new ATOM 0 HB3 LYS A 56 4.386 9.291 8.716 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.235 8.613 10.269 1.00 0.00 H new ATOM 0 HG3 LYS A 56 3.266 7.234 10.598 1.00 0.00 H new ATOM 0 HD2 LYS A 56 4.601 9.928 10.650 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.477 9.599 11.953 1.00 0.00 H new ATOM 0 HE2 LYS A 56 4.839 7.212 11.902 1.00 0.00 H new ATOM 0 HE3 LYS A 56 6.103 8.286 11.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 6.094 8.141 13.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 5.710 9.721 13.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 4.485 8.680 13.814 1.00 0.00 H new ATOM 929 N TRP A 57 4.137 8.434 5.902 1.00 0.00 N ATOM 930 CA TRP A 57 4.624 9.042 4.677 1.00 0.00 C ATOM 931 C TRP A 57 3.585 8.952 3.567 1.00 0.00 C ATOM 932 O TRP A 57 3.580 9.775 2.648 1.00 0.00 O ATOM 933 CB TRP A 57 5.941 8.402 4.226 1.00 0.00 C ATOM 934 CG TRP A 57 5.756 6.967 3.834 1.00 0.00 C ATOM 935 CD1 TRP A 57 5.784 5.904 4.676 1.00 0.00 C ATOM 936 CD2 TRP A 57 5.531 6.426 2.505 1.00 0.00 C ATOM 937 NE1 TRP A 57 5.626 4.747 3.932 1.00 0.00 N ATOM 938 CE2 TRP A 57 5.462 5.020 2.592 1.00 0.00 C ATOM 939 CE3 TRP A 57 5.392 7.019 1.242 1.00 0.00 C ATOM 940 CZ2 TRP A 57 5.267 4.229 1.464 1.00 0.00 C ATOM 941 CZ3 TRP A 57 5.186 6.226 0.101 1.00 0.00 C ATOM 942 CH2 TRP A 57 5.127 4.831 0.215 1.00 0.00 C ATOM 0 H TRP A 57 4.637 7.596 6.199 1.00 0.00 H new ATOM 0 HA TRP A 57 4.810 10.095 4.888 1.00 0.00 H new ATOM 0 HB2 TRP A 57 6.346 8.960 3.382 1.00 0.00 H new ATOM 0 HB3 TRP A 57 6.672 8.467 5.032 1.00 0.00 H new ATOM 0 HD1 TRP A 57 5.909 5.952 5.748 1.00 0.00 H new ATOM 0 HE1 TRP A 57 5.631 3.807 4.328 1.00 0.00 H new ATOM 0 HE3 TRP A 57 5.444 8.093 1.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 5.224 3.154 1.556 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 5.073 6.693 -0.866 1.00 0.00 H new ATOM 0 HH2 TRP A 57 4.973 4.223 -0.664 1.00 0.00 H new ATOM 953 N ILE A 58 2.703 7.957 3.647 1.00 0.00 N ATOM 954 CA ILE A 58 1.687 7.819 2.623 1.00 0.00 C ATOM 955 C ILE A 58 0.605 8.893 2.790 1.00 0.00 C ATOM 956 O ILE A 58 -0.146 9.150 1.857 1.00 0.00 O ATOM 957 CB ILE A 58 1.106 6.383 2.581 1.00 0.00 C ATOM 958 CG1 ILE A 58 2.125 5.519 1.793 1.00 0.00 C ATOM 959 CG2 ILE A 58 -0.286 6.359 1.896 1.00 0.00 C ATOM 960 CD1 ILE A 58 1.479 4.264 1.184 1.00 0.00 C ATOM 0 H ILE A 58 2.675 7.258 4.389 1.00 0.00 H new ATOM 0 HA ILE A 58 2.154 7.981 1.652 1.00 0.00 H new ATOM 0 HB ILE A 58 0.959 5.996 3.589 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.568 6.119 0.998 1.00 0.00 H new ATOM 0 HG13 ILE A 58 2.936 5.221 2.458 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -0.667 5.338 1.882 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.975 6.996 2.450 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.195 6.726 0.874 1.00 0.00 H new ATOM 0 HD11 ILE A 58 2.233 3.693 0.643 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.059 3.648 1.980 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.686 4.560 0.497 1.00 0.00 H new ATOM 972 N GLN A 59 0.533 9.542 3.960 1.00 0.00 N ATOM 973 CA GLN A 59 -0.462 10.601 4.140 1.00 0.00 C ATOM 974 C GLN A 59 -0.153 11.733 3.178 1.00 0.00 C ATOM 975 O GLN A 59 -1.041 12.321 2.561 1.00 0.00 O ATOM 976 CB GLN A 59 -0.443 11.161 5.567 1.00 0.00 C ATOM 977 CG GLN A 59 -0.468 10.013 6.570 1.00 0.00 C ATOM 978 CD GLN A 59 -1.563 10.247 7.609 1.00 0.00 C ATOM 979 OE1 GLN A 59 -2.325 9.337 7.934 1.00 0.00 O ATOM 980 NE2 GLN A 59 -1.685 11.427 8.155 1.00 0.00 N ATOM 0 H GLN A 59 1.129 9.360 4.767 1.00 0.00 H new ATOM 0 HA GLN A 59 -1.447 10.174 3.949 1.00 0.00 H new ATOM 0 HB2 GLN A 59 0.449 11.769 5.718 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -1.303 11.812 5.724 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -0.644 9.071 6.051 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.500 9.930 7.063 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -1.053 12.181 7.886 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -2.412 11.594 8.851 1.00 0.00 H new ATOM 989 N GLU A 60 1.136 12.013 3.058 1.00 0.00 N ATOM 990 CA GLU A 60 1.599 13.068 2.159 1.00 0.00 C ATOM 991 C GLU A 60 1.408 12.639 0.706 1.00 0.00 C ATOM 992 O GLU A 60 1.048 13.442 -0.154 1.00 0.00 O ATOM 993 CB GLU A 60 3.079 13.372 2.401 1.00 0.00 C ATOM 994 CG GLU A 60 3.219 14.299 3.610 1.00 0.00 C ATOM 995 CD GLU A 60 4.601 14.943 3.600 1.00 0.00 C ATOM 996 OE1 GLU A 60 5.563 14.238 3.854 1.00 0.00 O ATOM 997 OE2 GLU A 60 4.677 16.133 3.338 1.00 0.00 O ATOM 0 H GLU A 60 1.878 11.531 3.566 1.00 0.00 H new ATOM 0 HA GLU A 60 1.013 13.965 2.358 1.00 0.00 H new ATOM 0 HB2 GLU A 60 3.628 12.446 2.574 1.00 0.00 H new ATOM 0 HB3 GLU A 60 3.514 13.840 1.518 1.00 0.00 H new ATOM 0 HG2 GLU A 60 2.447 15.068 3.583 1.00 0.00 H new ATOM 0 HG3 GLU A 60 3.075 13.736 4.532 1.00 0.00 H new ATOM 1004 N TYR A 61 1.653 11.356 0.448 1.00 0.00 N ATOM 1005 CA TYR A 61 1.505 10.810 -0.901 1.00 0.00 C ATOM 1006 C TYR A 61 0.023 10.789 -1.293 1.00 0.00 C ATOM 1007 O TYR A 61 -0.351 11.225 -2.382 1.00 0.00 O ATOM 1008 CB TYR A 61 2.120 9.387 -0.950 1.00 0.00 C ATOM 1009 CG TYR A 61 1.538 8.545 -2.071 1.00 0.00 C ATOM 1010 CD1 TYR A 61 1.601 8.986 -3.398 1.00 0.00 C ATOM 1011 CD2 TYR A 61 0.926 7.327 -1.766 1.00 0.00 C ATOM 1012 CE1 TYR A 61 1.048 8.203 -4.420 1.00 0.00 C ATOM 1013 CE2 TYR A 61 0.375 6.545 -2.782 1.00 0.00 C ATOM 1014 CZ TYR A 61 0.434 6.982 -4.112 1.00 0.00 C ATOM 1015 OH TYR A 61 -0.111 6.209 -5.117 1.00 0.00 O ATOM 0 H TYR A 61 1.953 10.679 1.149 1.00 0.00 H new ATOM 0 HA TYR A 61 2.034 11.439 -1.617 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.199 9.465 -1.080 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.949 8.887 0.003 1.00 0.00 H new ATOM 0 HD1 TYR A 61 2.075 9.928 -3.634 1.00 0.00 H new ATOM 0 HD2 TYR A 61 0.879 6.990 -0.741 1.00 0.00 H new ATOM 0 HE1 TYR A 61 1.095 8.541 -5.445 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -0.097 5.603 -2.543 1.00 0.00 H new ATOM 0 HH TYR A 61 -0.057 5.263 -4.868 1.00 0.00 H new ATOM 1025 N LEU A 62 -0.806 10.275 -0.395 1.00 0.00 N ATOM 1026 CA LEU A 62 -2.236 10.195 -0.653 1.00 0.00 C ATOM 1027 C LEU A 62 -2.823 11.594 -0.821 1.00 0.00 C ATOM 1028 O LEU A 62 -3.808 11.790 -1.531 1.00 0.00 O ATOM 1029 CB LEU A 62 -2.939 9.486 0.508 1.00 0.00 C ATOM 1030 CG LEU A 62 -4.036 8.565 -0.035 1.00 0.00 C ATOM 1031 CD1 LEU A 62 -4.144 7.323 0.849 1.00 0.00 C ATOM 1032 CD2 LEU A 62 -5.373 9.309 -0.033 1.00 0.00 C ATOM 0 H LEU A 62 -0.515 9.910 0.512 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.391 9.629 -1.572 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -2.217 8.907 1.083 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.371 10.221 1.187 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.787 8.266 -1.053 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.925 6.668 0.462 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.192 6.792 0.849 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -4.393 7.622 1.867 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -6.154 8.654 -0.419 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -5.621 9.609 0.985 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -5.297 10.195 -0.664 1.00 0.00 H new ATOM 1044 N GLU A 63 -2.198 12.564 -0.158 1.00 0.00 N ATOM 1045 CA GLU A 63 -2.660 13.947 -0.239 1.00 0.00 C ATOM 1046 C GLU A 63 -2.403 14.509 -1.634 1.00 0.00 C ATOM 1047 O GLU A 63 -3.221 15.248 -2.183 1.00 0.00 O ATOM 1048 CB GLU A 63 -1.933 14.814 0.791 1.00 0.00 C ATOM 1049 CG GLU A 63 -2.573 16.204 0.833 1.00 0.00 C ATOM 1050 CD GLU A 63 -1.907 17.038 1.921 1.00 0.00 C ATOM 1051 OE1 GLU A 63 -2.026 16.671 3.079 1.00 0.00 O ATOM 1052 OE2 GLU A 63 -1.285 18.032 1.582 1.00 0.00 O ATOM 0 H GLU A 63 -1.380 12.421 0.434 1.00 0.00 H new ATOM 0 HA GLU A 63 -3.730 13.960 -0.032 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -1.985 14.348 1.775 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -0.877 14.896 0.532 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -2.465 16.695 -0.134 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -3.642 16.118 1.029 1.00 0.00 H new ATOM 1059 N LYS A 64 -1.254 14.148 -2.200 1.00 0.00 N ATOM 1060 CA LYS A 64 -0.890 14.618 -3.534 1.00 0.00 C ATOM 1061 C LYS A 64 -1.497 13.715 -4.605 1.00 0.00 C ATOM 1062 O LYS A 64 -1.812 14.162 -5.708 1.00 0.00 O ATOM 1063 CB LYS A 64 0.632 14.632 -3.698 1.00 0.00 C ATOM 1064 CG LYS A 64 1.005 15.386 -4.980 1.00 0.00 C ATOM 1065 CD LYS A 64 1.256 14.385 -6.111 1.00 0.00 C ATOM 1066 CE LYS A 64 1.553 15.142 -7.406 1.00 0.00 C ATOM 1067 NZ LYS A 64 2.950 15.660 -7.369 1.00 0.00 N ATOM 0 H LYS A 64 -0.565 13.537 -1.761 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.279 15.630 -3.651 1.00 0.00 H new ATOM 0 HB2 LYS A 64 1.096 15.110 -2.835 1.00 0.00 H new ATOM 0 HB3 LYS A 64 1.013 13.611 -3.741 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.203 16.070 -5.258 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.896 15.991 -4.812 1.00 0.00 H new ATOM 0 HD2 LYS A 64 2.094 13.735 -5.857 1.00 0.00 H new ATOM 0 HD3 LYS A 64 0.384 13.744 -6.244 1.00 0.00 H new ATOM 0 HE2 LYS A 64 1.421 14.483 -8.264 1.00 0.00 H new ATOM 0 HE3 LYS A 64 0.851 15.967 -7.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 3.175 16.116 -8.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 3.043 16.354 -6.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 3.608 14.872 -7.205 1.00 0.00 H new ATOM 1081 N ALA A 65 -1.657 12.436 -4.267 1.00 0.00 N ATOM 1082 CA ALA A 65 -2.227 11.469 -5.206 1.00 0.00 C ATOM 1083 C ALA A 65 -3.615 11.910 -5.673 1.00 0.00 C ATOM 1084 O ALA A 65 -4.056 11.554 -6.765 1.00 0.00 O ATOM 1085 CB ALA A 65 -2.339 10.092 -4.550 1.00 0.00 C ATOM 0 H ALA A 65 -1.403 12.047 -3.359 1.00 0.00 H new ATOM 0 HA ALA A 65 -1.561 11.414 -6.067 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -2.765 9.384 -5.261 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -1.349 9.752 -4.247 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -2.984 10.158 -3.673 1.00 0.00 H new