USER MOD reduce.3.24.130724 H: found=0, std=0, add=582, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 583 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 Single : A 28 ASN :FLIP amide:sc= -0.175 F(o=-1.1,f=-0.17) USER MOD Single : A 31 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0374) USER MOD Single : A 36 GLN : amide:sc= -0.265 K(o=-0.27,f=-1.9!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -101:sc= 0.361 USER MOD Single : A 42 GLN : amide:sc= -0.337 X(o=-0.34,f=-0.082) USER MOD Single : A 47 GLN : amide:sc= -1.63 K(o=-1.6,f=-6!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -2.02! C(o=-2!,f=-2.5!) USER MOD Single : A 69 TYR OH : rot 100:sc= 0.118 USER MOD Single : A 72 CYS SG : rot 36:sc= 0.248 USER MOD Single : A 76 GLN : amide:sc= -1.41 K(o=-1.4,f=-2.5!) USER MOD Single : A 80 THR OG1 : rot 180:sc= -0.127 USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 THR OG1 : rot -56:sc= 0.112 USER MOD Single : A 88 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 103 N VAL A 11 -1.205 -8.451 -7.154 1.00 0.00 N ATOM 104 CA VAL A 11 -0.838 -9.318 -6.042 1.00 0.00 C ATOM 105 C VAL A 11 -0.063 -8.550 -4.977 1.00 0.00 C ATOM 106 O VAL A 11 0.232 -7.367 -5.143 1.00 0.00 O ATOM 107 CB VAL A 11 0.010 -10.513 -6.517 1.00 0.00 C ATOM 108 CG1 VAL A 11 -0.820 -11.447 -7.383 1.00 0.00 C ATOM 109 CG2 VAL A 11 1.240 -10.027 -7.269 1.00 0.00 C ATOM 0 HA VAL A 11 -1.768 -9.690 -5.612 1.00 0.00 H new ATOM 0 HB VAL A 11 0.344 -11.070 -5.642 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.204 -12.285 -7.709 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -1.666 -11.821 -6.807 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.186 -10.905 -8.255 1.00 0.00 H new ATOM 0 HG21 VAL A 11 1.828 -10.884 -7.597 1.00 0.00 H new ATOM 0 HG22 VAL A 11 0.930 -9.446 -8.137 1.00 0.00 H new ATOM 0 HG23 VAL A 11 1.845 -9.402 -6.612 1.00 0.00 H new ATOM 119 N GLY A 12 0.264 -9.231 -3.883 1.00 0.00 N ATOM 120 CA GLY A 12 1.000 -8.594 -2.808 1.00 0.00 C ATOM 121 C GLY A 12 2.476 -8.943 -2.829 1.00 0.00 C ATOM 122 O GLY A 12 2.979 -9.481 -3.815 1.00 0.00 O ATOM 0 H GLY A 12 0.032 -10.211 -3.723 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.884 -7.513 -2.884 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.572 -8.894 -1.851 1.00 0.00 H new ATOM 126 N ASP A 13 3.171 -8.637 -1.738 1.00 0.00 N ATOM 127 CA ASP A 13 4.598 -8.922 -1.636 1.00 0.00 C ATOM 128 C ASP A 13 4.842 -10.199 -0.838 1.00 0.00 C ATOM 129 O ASP A 13 3.952 -10.690 -0.144 1.00 0.00 O ATOM 130 CB ASP A 13 5.328 -7.749 -0.978 1.00 0.00 C ATOM 131 CG ASP A 13 6.704 -7.520 -1.569 1.00 0.00 C ATOM 132 OD1 ASP A 13 6.785 -7.165 -2.765 1.00 0.00 O ATOM 133 OD2 ASP A 13 7.701 -7.697 -0.838 1.00 0.00 O ATOM 0 H ASP A 13 2.770 -8.192 -0.913 1.00 0.00 H new ATOM 0 HA ASP A 13 4.987 -9.064 -2.644 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.732 -6.844 -1.092 1.00 0.00 H new ATOM 0 HB3 ASP A 13 5.422 -7.937 0.092 1.00 0.00 H new ATOM 138 N ASP A 14 6.055 -10.732 -0.943 1.00 0.00 N ATOM 139 CA ASP A 14 6.418 -11.952 -0.232 1.00 0.00 C ATOM 140 C ASP A 14 6.708 -11.660 1.237 1.00 0.00 C ATOM 141 O ASP A 14 6.365 -12.450 2.117 1.00 0.00 O ATOM 142 CB ASP A 14 7.639 -12.604 -0.884 1.00 0.00 C ATOM 143 CG ASP A 14 7.309 -13.237 -2.222 1.00 0.00 C ATOM 144 OD1 ASP A 14 6.146 -13.651 -2.413 1.00 0.00 O ATOM 145 OD2 ASP A 14 8.215 -13.321 -3.078 1.00 0.00 O ATOM 0 H ASP A 14 6.803 -10.338 -1.514 1.00 0.00 H new ATOM 0 HA ASP A 14 5.574 -12.639 -0.288 1.00 0.00 H new ATOM 0 HB2 ASP A 14 8.418 -11.854 -1.022 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.043 -13.364 -0.215 1.00 0.00 H new ATOM 150 N PHE A 15 7.343 -10.521 1.495 1.00 0.00 N ATOM 151 CA PHE A 15 7.679 -10.125 2.857 1.00 0.00 C ATOM 152 C PHE A 15 7.104 -8.750 3.182 1.00 0.00 C ATOM 153 O PHE A 15 6.715 -8.001 2.287 1.00 0.00 O ATOM 154 CB PHE A 15 9.197 -10.113 3.047 1.00 0.00 C ATOM 155 CG PHE A 15 9.622 -9.982 4.482 1.00 0.00 C ATOM 156 CD1 PHE A 15 9.169 -10.880 5.436 1.00 0.00 C ATOM 157 CD2 PHE A 15 10.472 -8.962 4.877 1.00 0.00 C ATOM 158 CE1 PHE A 15 9.559 -10.763 6.757 1.00 0.00 C ATOM 159 CE2 PHE A 15 10.865 -8.840 6.196 1.00 0.00 C ATOM 160 CZ PHE A 15 10.407 -9.742 7.137 1.00 0.00 C ATOM 0 H PHE A 15 7.635 -9.856 0.778 1.00 0.00 H new ATOM 0 HA PHE A 15 7.240 -10.853 3.539 1.00 0.00 H new ATOM 0 HB2 PHE A 15 9.614 -11.032 2.636 1.00 0.00 H new ATOM 0 HB3 PHE A 15 9.620 -9.287 2.475 1.00 0.00 H new ATOM 0 HD1 PHE A 15 8.504 -11.680 5.144 1.00 0.00 H new ATOM 0 HD2 PHE A 15 10.832 -8.254 4.145 1.00 0.00 H new ATOM 0 HE1 PHE A 15 9.201 -11.470 7.491 1.00 0.00 H new ATOM 0 HE2 PHE A 15 11.529 -8.041 6.491 1.00 0.00 H new ATOM 0 HZ PHE A 15 10.712 -9.648 8.169 1.00 0.00 H new ATOM 170 N LEU A 16 7.056 -8.424 4.470 1.00 0.00 N ATOM 171 CA LEU A 16 6.529 -7.139 4.914 1.00 0.00 C ATOM 172 C LEU A 16 7.641 -6.099 5.010 1.00 0.00 C ATOM 173 O LEU A 16 8.800 -6.385 4.705 1.00 0.00 O ATOM 174 CB LEU A 16 5.834 -7.290 6.270 1.00 0.00 C ATOM 175 CG LEU A 16 4.315 -7.452 6.203 1.00 0.00 C ATOM 176 CD1 LEU A 16 3.827 -8.379 7.307 1.00 0.00 C ATOM 177 CD2 LEU A 16 3.631 -6.097 6.302 1.00 0.00 C ATOM 0 H LEU A 16 7.376 -9.032 5.224 1.00 0.00 H new ATOM 0 HA LEU A 16 5.801 -6.798 4.178 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.254 -8.155 6.782 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.065 -6.416 6.879 1.00 0.00 H new ATOM 0 HG LEU A 16 4.058 -7.898 5.242 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.744 -8.482 7.243 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.292 -9.358 7.192 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.095 -7.962 8.278 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.550 -6.230 6.253 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.895 -5.624 7.248 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.956 -5.464 5.476 1.00 0.00 H new ATOM 189 N GLY A 17 7.282 -4.893 5.435 1.00 0.00 N ATOM 190 CA GLY A 17 8.261 -3.829 5.563 1.00 0.00 C ATOM 191 C GLY A 17 8.374 -3.311 6.984 1.00 0.00 C ATOM 192 O GLY A 17 7.841 -3.915 7.916 1.00 0.00 O ATOM 0 H GLY A 17 6.330 -4.633 5.693 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.234 -4.194 5.234 1.00 0.00 H new ATOM 0 HA3 GLY A 17 7.988 -3.007 4.901 1.00 0.00 H new ATOM 196 N ASP A 18 9.070 -2.192 7.150 1.00 0.00 N ATOM 197 CA ASP A 18 9.251 -1.592 8.467 1.00 0.00 C ATOM 198 C ASP A 18 8.422 -0.320 8.604 1.00 0.00 C ATOM 199 O ASP A 18 8.808 0.613 9.309 1.00 0.00 O ATOM 200 CB ASP A 18 10.730 -1.282 8.709 1.00 0.00 C ATOM 201 CG ASP A 18 11.444 -2.399 9.443 1.00 0.00 C ATOM 202 OD1 ASP A 18 11.511 -3.521 8.896 1.00 0.00 O ATOM 203 OD2 ASP A 18 11.934 -2.154 10.565 1.00 0.00 O ATOM 0 H ASP A 18 9.518 -1.682 6.389 1.00 0.00 H new ATOM 0 HA ASP A 18 8.910 -2.307 9.216 1.00 0.00 H new ATOM 0 HB2 ASP A 18 11.223 -1.107 7.752 1.00 0.00 H new ATOM 0 HB3 ASP A 18 10.815 -0.360 9.285 1.00 0.00 H new ATOM 208 N PHE A 19 7.279 -0.288 7.927 1.00 0.00 N ATOM 209 CA PHE A 19 6.394 0.870 7.973 1.00 0.00 C ATOM 210 C PHE A 19 5.312 0.685 9.032 1.00 0.00 C ATOM 211 O PHE A 19 4.840 -0.427 9.264 1.00 0.00 O ATOM 212 CB PHE A 19 5.752 1.101 6.604 1.00 0.00 C ATOM 213 CG PHE A 19 6.745 1.179 5.480 1.00 0.00 C ATOM 214 CD1 PHE A 19 7.366 2.379 5.170 1.00 0.00 C ATOM 215 CD2 PHE A 19 7.058 0.054 4.735 1.00 0.00 C ATOM 216 CE1 PHE A 19 8.281 2.453 4.137 1.00 0.00 C ATOM 217 CE2 PHE A 19 7.972 0.124 3.702 1.00 0.00 C ATOM 218 CZ PHE A 19 8.585 1.324 3.403 1.00 0.00 C ATOM 0 H PHE A 19 6.944 -1.051 7.340 1.00 0.00 H new ATOM 0 HA PHE A 19 6.990 1.743 8.238 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.049 0.293 6.401 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.176 2.026 6.634 1.00 0.00 H new ATOM 0 HD1 PHE A 19 7.132 3.265 5.742 1.00 0.00 H new ATOM 0 HD2 PHE A 19 6.582 -0.888 4.964 1.00 0.00 H new ATOM 0 HE1 PHE A 19 8.758 3.394 3.904 1.00 0.00 H new ATOM 0 HE2 PHE A 19 8.207 -0.760 3.128 1.00 0.00 H new ATOM 0 HZ PHE A 19 9.301 1.380 2.596 1.00 0.00 H new ATOM 228 N VAL A 20 4.923 1.784 9.670 1.00 0.00 N ATOM 229 CA VAL A 20 3.896 1.745 10.704 1.00 0.00 C ATOM 230 C VAL A 20 2.692 2.595 10.315 1.00 0.00 C ATOM 231 O VAL A 20 2.715 3.296 9.302 1.00 0.00 O ATOM 232 CB VAL A 20 4.442 2.241 12.056 1.00 0.00 C ATOM 233 CG1 VAL A 20 5.403 1.222 12.650 1.00 0.00 C ATOM 234 CG2 VAL A 20 5.119 3.593 11.896 1.00 0.00 C ATOM 0 H VAL A 20 5.304 2.713 9.489 1.00 0.00 H new ATOM 0 HA VAL A 20 3.587 0.704 10.803 1.00 0.00 H new ATOM 0 HB VAL A 20 3.604 2.360 12.743 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.779 1.590 13.605 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.882 0.277 12.805 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.238 1.068 11.967 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.498 3.927 12.862 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.947 3.504 11.192 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.398 4.319 11.519 1.00 0.00 H new ATOM 244 N VAL A 21 1.639 2.528 11.124 1.00 0.00 N ATOM 245 CA VAL A 21 0.425 3.291 10.864 1.00 0.00 C ATOM 246 C VAL A 21 0.508 4.683 11.481 1.00 0.00 C ATOM 247 O VAL A 21 0.644 4.827 12.696 1.00 0.00 O ATOM 248 CB VAL A 21 -0.820 2.571 11.415 1.00 0.00 C ATOM 249 CG1 VAL A 21 -2.089 3.277 10.964 1.00 0.00 C ATOM 250 CG2 VAL A 21 -0.829 1.112 10.984 1.00 0.00 C ATOM 0 H VAL A 21 1.603 1.952 11.965 1.00 0.00 H new ATOM 0 HA VAL A 21 0.334 3.381 9.782 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.783 2.603 12.504 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.958 2.754 11.363 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.084 4.304 11.330 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.136 3.280 9.875 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.716 0.620 11.383 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.841 1.054 9.896 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.063 0.615 11.364 1.00 0.00 H new ATOM 260 N GLY A 22 0.426 5.705 10.636 1.00 0.00 N ATOM 261 CA GLY A 22 0.495 7.073 11.116 1.00 0.00 C ATOM 262 C GLY A 22 1.750 7.787 10.657 1.00 0.00 C ATOM 263 O GLY A 22 2.237 8.696 11.331 1.00 0.00 O ATOM 0 H GLY A 22 0.313 5.611 9.627 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.380 7.622 10.766 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.458 7.075 12.205 1.00 0.00 H new ATOM 267 N GLU A 23 2.277 7.376 9.508 1.00 0.00 N ATOM 268 CA GLU A 23 3.485 7.983 8.960 1.00 0.00 C ATOM 269 C GLU A 23 3.284 8.366 7.497 1.00 0.00 C ATOM 270 O GLU A 23 2.211 8.155 6.931 1.00 0.00 O ATOM 271 CB GLU A 23 4.668 7.023 9.091 1.00 0.00 C ATOM 272 CG GLU A 23 4.373 5.620 8.583 1.00 0.00 C ATOM 273 CD GLU A 23 5.507 5.051 7.754 1.00 0.00 C ATOM 274 OE1 GLU A 23 6.139 5.822 7.003 1.00 0.00 O ATOM 275 OE2 GLU A 23 5.764 3.832 7.857 1.00 0.00 O ATOM 0 H GLU A 23 1.887 6.625 8.938 1.00 0.00 H new ATOM 0 HA GLU A 23 3.698 8.888 9.528 1.00 0.00 H new ATOM 0 HB2 GLU A 23 5.517 7.429 8.541 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.965 6.966 10.138 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.183 4.963 9.431 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.463 5.638 7.983 1.00 0.00 H new ATOM 282 N ARG A 24 4.324 8.930 6.891 1.00 0.00 N ATOM 283 CA ARG A 24 4.262 9.343 5.493 1.00 0.00 C ATOM 284 C ARG A 24 5.191 8.492 4.634 1.00 0.00 C ATOM 285 O ARG A 24 6.399 8.446 4.864 1.00 0.00 O ATOM 286 CB ARG A 24 4.633 10.822 5.362 1.00 0.00 C ATOM 287 CG ARG A 24 3.430 11.746 5.270 1.00 0.00 C ATOM 288 CD ARG A 24 2.487 11.553 6.447 1.00 0.00 C ATOM 289 NE ARG A 24 1.376 12.501 6.420 1.00 0.00 N ATOM 290 CZ ARG A 24 1.469 13.764 6.827 1.00 0.00 C ATOM 291 NH1 ARG A 24 2.619 14.237 7.291 1.00 0.00 N ATOM 292 NH2 ARG A 24 0.410 14.559 6.768 1.00 0.00 N ATOM 0 H ARG A 24 5.219 9.111 7.345 1.00 0.00 H new ATOM 0 HA ARG A 24 3.241 9.200 5.140 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.239 11.113 6.220 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.252 10.955 4.475 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.767 12.782 5.239 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.895 11.557 4.339 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.096 10.536 6.435 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.041 11.670 7.378 1.00 0.00 H new ATOM 0 HE ARG A 24 0.476 12.175 6.068 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.438 13.631 7.337 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.684 15.206 7.601 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.476 14.202 6.411 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.481 15.527 7.080 1.00 0.00 H new ATOM 306 N VAL A 25 4.618 7.820 3.640 1.00 0.00 N ATOM 307 CA VAL A 25 5.393 6.970 2.744 1.00 0.00 C ATOM 308 C VAL A 25 5.108 7.306 1.285 1.00 0.00 C ATOM 309 O VAL A 25 3.956 7.484 0.892 1.00 0.00 O ATOM 310 CB VAL A 25 5.090 5.478 2.983 1.00 0.00 C ATOM 311 CG1 VAL A 25 5.601 5.041 4.347 1.00 0.00 C ATOM 312 CG2 VAL A 25 3.600 5.207 2.851 1.00 0.00 C ATOM 0 H VAL A 25 3.619 7.848 3.435 1.00 0.00 H new ATOM 0 HA VAL A 25 6.445 7.159 2.960 1.00 0.00 H new ATOM 0 HB VAL A 25 5.609 4.895 2.223 1.00 0.00 H new ATOM 0 HG11 VAL A 25 5.378 3.985 4.498 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.679 5.195 4.398 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.113 5.629 5.124 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.406 4.148 3.023 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.056 5.800 3.586 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.268 5.478 1.849 1.00 0.00 H new ATOM 322 N TRP A 26 6.166 7.392 0.485 1.00 0.00 N ATOM 323 CA TRP A 26 6.029 7.707 -0.932 1.00 0.00 C ATOM 324 C TRP A 26 5.688 6.457 -1.737 1.00 0.00 C ATOM 325 O TRP A 26 6.555 5.623 -2.003 1.00 0.00 O ATOM 326 CB TRP A 26 7.319 8.335 -1.463 1.00 0.00 C ATOM 327 CG TRP A 26 7.409 9.809 -1.214 1.00 0.00 C ATOM 328 CD1 TRP A 26 7.300 10.806 -2.141 1.00 0.00 C ATOM 329 CD2 TRP A 26 7.630 10.454 0.046 1.00 0.00 C ATOM 330 NE1 TRP A 26 7.437 12.031 -1.535 1.00 0.00 N ATOM 331 CE2 TRP A 26 7.641 11.842 -0.192 1.00 0.00 C ATOM 332 CE3 TRP A 26 7.818 9.994 1.352 1.00 0.00 C ATOM 333 CZ2 TRP A 26 7.833 12.771 0.827 1.00 0.00 C ATOM 334 CZ3 TRP A 26 8.008 10.917 2.363 1.00 0.00 C ATOM 335 CH2 TRP A 26 8.014 12.292 2.096 1.00 0.00 C ATOM 0 H TRP A 26 7.127 7.248 0.794 1.00 0.00 H new ATOM 0 HA TRP A 26 5.213 8.421 -1.043 1.00 0.00 H new ATOM 0 HB2 TRP A 26 8.173 7.843 -0.997 1.00 0.00 H new ATOM 0 HB3 TRP A 26 7.390 8.150 -2.535 1.00 0.00 H new ATOM 0 HD1 TRP A 26 7.131 10.653 -3.197 1.00 0.00 H new ATOM 0 HE1 TRP A 26 7.394 12.934 -2.007 1.00 0.00 H new ATOM 0 HE3 TRP A 26 7.815 8.936 1.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 7.839 13.832 0.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 8.154 10.572 3.376 1.00 0.00 H new ATOM 0 HH2 TRP A 26 8.164 12.988 2.908 1.00 0.00 H new ATOM 346 N VAL A 27 4.422 6.333 -2.120 1.00 0.00 N ATOM 347 CA VAL A 27 3.967 5.184 -2.895 1.00 0.00 C ATOM 348 C VAL A 27 4.516 5.228 -4.317 1.00 0.00 C ATOM 349 O VAL A 27 4.204 6.139 -5.085 1.00 0.00 O ATOM 350 CB VAL A 27 2.428 5.118 -2.952 1.00 0.00 C ATOM 351 CG1 VAL A 27 1.972 3.835 -3.629 1.00 0.00 C ATOM 352 CG2 VAL A 27 1.835 5.231 -1.554 1.00 0.00 C ATOM 0 H VAL A 27 3.693 7.014 -1.907 1.00 0.00 H new ATOM 0 HA VAL A 27 4.343 4.294 -2.391 1.00 0.00 H new ATOM 0 HB VAL A 27 2.070 5.961 -3.543 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.883 3.807 -3.660 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.365 3.801 -4.645 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.341 2.976 -3.068 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.748 5.182 -1.615 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.201 4.411 -0.936 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.131 6.181 -1.109 1.00 0.00 H new ATOM 362 N ASN A 28 5.334 4.239 -4.661 1.00 0.00 N ATOM 363 CA ASN A 28 5.927 4.164 -5.991 1.00 0.00 C ATOM 364 C ASN A 28 6.747 5.414 -6.295 1.00 0.00 C ATOM 365 O ASN A 28 6.880 5.815 -7.452 1.00 0.00 O ATOM 366 CB ASN A 28 4.837 3.984 -7.049 1.00 0.00 C ATOM 367 CG ASN A 28 4.598 2.526 -7.390 1.00 0.00 C ATOM 368 OD1 ASN A 28 4.539 1.680 -6.367 1.00 0.00 O flip ATOM 369 ND2 ASN A 28 4.468 2.164 -8.559 1.00 0.00 N flip ATOM 0 H ASN A 28 5.601 3.478 -4.037 1.00 0.00 H new ATOM 0 HA ASN A 28 6.593 3.302 -6.015 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.908 4.427 -6.689 1.00 0.00 H new ATOM 0 HB3 ASN A 28 5.119 4.524 -7.953 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.520 2.848 -9.314 1.00 0.00 H new ATOM 0 HD22 ASN A 28 4.308 1.180 -8.773 1.00 0.00 H new ATOM 376 N GLY A 29 7.296 6.026 -5.250 1.00 0.00 N ATOM 377 CA GLY A 29 8.096 7.225 -5.427 1.00 0.00 C ATOM 378 C GLY A 29 7.337 8.334 -6.128 1.00 0.00 C ATOM 379 O GLY A 29 7.935 9.184 -6.787 1.00 0.00 O ATOM 0 H GLY A 29 7.201 5.713 -4.284 1.00 0.00 H new ATOM 0 HA2 GLY A 29 8.433 7.580 -4.453 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.988 6.980 -6.003 1.00 0.00 H new ATOM 383 N VAL A 30 6.015 8.328 -5.985 1.00 0.00 N ATOM 384 CA VAL A 30 5.175 9.343 -6.610 1.00 0.00 C ATOM 385 C VAL A 30 4.814 10.444 -5.619 1.00 0.00 C ATOM 386 O VAL A 30 5.232 11.592 -5.772 1.00 0.00 O ATOM 387 CB VAL A 30 3.879 8.730 -7.173 1.00 0.00 C ATOM 388 CG1 VAL A 30 3.115 9.758 -7.994 1.00 0.00 C ATOM 389 CG2 VAL A 30 4.189 7.496 -8.006 1.00 0.00 C ATOM 0 H VAL A 30 5.503 7.632 -5.442 1.00 0.00 H new ATOM 0 HA VAL A 30 5.752 9.771 -7.430 1.00 0.00 H new ATOM 0 HB VAL A 30 3.250 8.426 -6.337 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.202 9.307 -8.384 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.858 10.609 -7.364 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.736 10.095 -8.824 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.261 7.077 -8.395 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.839 7.771 -8.836 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.690 6.754 -7.384 1.00 0.00 H new ATOM 399 N LYS A 31 4.036 10.087 -4.602 1.00 0.00 N ATOM 400 CA LYS A 31 3.619 11.046 -3.586 1.00 0.00 C ATOM 401 C LYS A 31 3.474 10.369 -2.225 1.00 0.00 C ATOM 402 O LYS A 31 3.131 9.190 -2.142 1.00 0.00 O ATOM 403 CB LYS A 31 2.298 11.704 -3.986 1.00 0.00 C ATOM 404 CG LYS A 31 2.439 12.725 -5.103 1.00 0.00 C ATOM 405 CD LYS A 31 1.592 13.961 -4.841 1.00 0.00 C ATOM 406 CE LYS A 31 1.608 14.909 -6.028 1.00 0.00 C ATOM 407 NZ LYS A 31 2.962 15.475 -6.270 1.00 0.00 N ATOM 0 H LYS A 31 3.682 9.141 -4.460 1.00 0.00 H new ATOM 0 HA LYS A 31 4.389 11.814 -3.509 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.597 10.930 -4.299 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.866 12.192 -3.112 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.485 13.014 -5.202 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.142 12.273 -6.049 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.566 13.662 -4.627 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.964 14.478 -3.956 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.272 14.380 -6.919 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.902 15.721 -5.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.915 16.167 -7.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.302 15.944 -5.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.617 14.710 -6.529 1.00 0.00 H new ATOM 421 N PRO A 32 3.733 11.112 -1.135 1.00 0.00 N ATOM 422 CA PRO A 32 3.629 10.577 0.227 1.00 0.00 C ATOM 423 C PRO A 32 2.183 10.330 0.643 1.00 0.00 C ATOM 424 O PRO A 32 1.283 11.088 0.279 1.00 0.00 O ATOM 425 CB PRO A 32 4.253 11.676 1.088 1.00 0.00 C ATOM 426 CG PRO A 32 4.057 12.927 0.305 1.00 0.00 C ATOM 427 CD PRO A 32 4.147 12.527 -1.143 1.00 0.00 C ATOM 0 HA PRO A 32 4.122 9.610 0.324 1.00 0.00 H new ATOM 0 HB2 PRO A 32 3.768 11.739 2.062 1.00 0.00 H new ATOM 0 HB3 PRO A 32 5.310 11.484 1.270 1.00 0.00 H new ATOM 0 HG2 PRO A 32 3.090 13.378 0.526 1.00 0.00 H new ATOM 0 HG3 PRO A 32 4.818 13.667 0.554 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.492 13.133 -1.768 1.00 0.00 H new ATOM 0 HD3 PRO A 32 5.159 12.647 -1.531 1.00 0.00 H new ATOM 435 N GLY A 33 1.966 9.265 1.409 1.00 0.00 N ATOM 436 CA GLY A 33 0.627 8.937 1.861 1.00 0.00 C ATOM 437 C GLY A 33 0.600 8.476 3.305 1.00 0.00 C ATOM 438 O GLY A 33 1.594 7.961 3.818 1.00 0.00 O ATOM 0 H GLY A 33 2.694 8.624 1.724 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.015 9.811 1.750 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.214 8.154 1.225 1.00 0.00 H new ATOM 442 N VAL A 34 -0.540 8.662 3.963 1.00 0.00 N ATOM 443 CA VAL A 34 -0.692 8.261 5.356 1.00 0.00 C ATOM 444 C VAL A 34 -1.101 6.796 5.464 1.00 0.00 C ATOM 445 O VAL A 34 -2.157 6.398 4.971 1.00 0.00 O ATOM 446 CB VAL A 34 -1.738 9.130 6.081 1.00 0.00 C ATOM 447 CG1 VAL A 34 -1.771 8.803 7.566 1.00 0.00 C ATOM 448 CG2 VAL A 34 -1.452 10.609 5.861 1.00 0.00 C ATOM 0 H VAL A 34 -1.371 9.088 3.553 1.00 0.00 H new ATOM 0 HA VAL A 34 0.278 8.401 5.833 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.719 8.906 5.661 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.516 9.427 8.060 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.030 7.753 7.702 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.791 8.994 8.003 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.202 11.206 6.381 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.463 10.850 6.250 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.487 10.832 4.795 1.00 0.00 H new ATOM 458 N VAL A 35 -0.260 5.998 6.114 1.00 0.00 N ATOM 459 CA VAL A 35 -0.534 4.576 6.286 1.00 0.00 C ATOM 460 C VAL A 35 -1.678 4.355 7.271 1.00 0.00 C ATOM 461 O VAL A 35 -1.676 4.902 8.374 1.00 0.00 O ATOM 462 CB VAL A 35 0.710 3.820 6.784 1.00 0.00 C ATOM 463 CG1 VAL A 35 0.467 2.319 6.768 1.00 0.00 C ATOM 464 CG2 VAL A 35 1.926 4.180 5.943 1.00 0.00 C ATOM 0 H VAL A 35 0.617 6.312 6.530 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.817 4.187 5.308 1.00 0.00 H new ATOM 0 HB VAL A 35 0.906 4.121 7.813 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.358 1.802 7.124 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.375 2.080 7.418 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.243 1.998 5.751 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.796 3.636 6.310 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.742 3.911 4.903 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.112 5.252 6.013 1.00 0.00 H new ATOM 474 N GLN A 36 -2.653 3.548 6.866 1.00 0.00 N ATOM 475 CA GLN A 36 -3.803 3.253 7.712 1.00 0.00 C ATOM 476 C GLN A 36 -3.880 1.762 8.027 1.00 0.00 C ATOM 477 O GLN A 36 -4.149 1.370 9.162 1.00 0.00 O ATOM 478 CB GLN A 36 -5.095 3.708 7.031 1.00 0.00 C ATOM 479 CG GLN A 36 -5.494 5.134 7.376 1.00 0.00 C ATOM 480 CD GLN A 36 -5.927 5.285 8.821 1.00 0.00 C ATOM 481 OE1 GLN A 36 -7.058 4.957 9.180 1.00 0.00 O ATOM 482 NE2 GLN A 36 -5.026 5.783 9.660 1.00 0.00 N ATOM 0 H GLN A 36 -2.669 3.086 5.957 1.00 0.00 H new ATOM 0 HA GLN A 36 -3.682 3.798 8.648 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.976 3.624 5.951 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.903 3.034 7.316 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.653 5.800 7.181 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.308 5.448 6.722 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.100 6.042 9.319 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -5.260 5.907 10.645 1.00 0.00 H new ATOM 491 N TYR A 37 -3.641 0.935 7.013 1.00 0.00 N ATOM 492 CA TYR A 37 -3.684 -0.513 7.181 1.00 0.00 C ATOM 493 C TYR A 37 -2.333 -1.138 6.851 1.00 0.00 C ATOM 494 O TYR A 37 -1.561 -0.593 6.062 1.00 0.00 O ATOM 495 CB TYR A 37 -4.771 -1.118 6.291 1.00 0.00 C ATOM 496 CG TYR A 37 -5.458 -2.317 6.906 1.00 0.00 C ATOM 497 CD1 TYR A 37 -6.461 -2.156 7.854 1.00 0.00 C ATOM 498 CD2 TYR A 37 -5.105 -3.609 6.537 1.00 0.00 C ATOM 499 CE1 TYR A 37 -7.092 -3.249 8.417 1.00 0.00 C ATOM 500 CE2 TYR A 37 -5.731 -4.707 7.097 1.00 0.00 C ATOM 501 CZ TYR A 37 -6.723 -4.521 8.036 1.00 0.00 C ATOM 502 OH TYR A 37 -7.348 -5.613 8.594 1.00 0.00 O ATOM 0 H TYR A 37 -3.416 1.243 6.067 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.918 -0.727 8.224 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -5.517 -0.354 6.073 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.328 -1.412 5.339 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -6.752 -1.161 8.156 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.329 -3.758 5.801 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -7.871 -3.107 9.152 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -5.444 -5.705 6.800 1.00 0.00 H new ATOM 0 HH TYR A 37 -6.971 -6.435 8.216 1.00 0.00 H new ATOM 512 N LEU A 38 -2.054 -2.287 7.458 1.00 0.00 N ATOM 513 CA LEU A 38 -0.796 -2.987 7.229 1.00 0.00 C ATOM 514 C LEU A 38 -0.966 -4.490 7.426 1.00 0.00 C ATOM 515 O LEU A 38 -1.193 -4.959 8.541 1.00 0.00 O ATOM 516 CB LEU A 38 0.288 -2.456 8.169 1.00 0.00 C ATOM 517 CG LEU A 38 1.106 -1.287 7.619 1.00 0.00 C ATOM 518 CD1 LEU A 38 1.686 -0.458 8.755 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.213 -1.795 6.709 1.00 0.00 C ATOM 0 H LEU A 38 -2.683 -2.753 8.112 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.492 -2.806 6.198 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.182 -2.144 9.101 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.968 -3.272 8.413 1.00 0.00 H new ATOM 0 HG LEU A 38 0.444 -0.649 7.034 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.265 0.369 8.343 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.876 -0.064 9.368 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.334 -1.084 9.368 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.786 -0.950 6.326 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.873 -2.455 7.272 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.775 -2.344 5.875 1.00 0.00 H new ATOM 531 N GLY A 39 -0.855 -5.241 6.335 1.00 0.00 N ATOM 532 CA GLY A 39 -0.999 -6.683 6.409 1.00 0.00 C ATOM 533 C GLY A 39 -1.524 -7.280 5.118 1.00 0.00 C ATOM 534 O GLY A 39 -1.401 -6.677 4.051 1.00 0.00 O ATOM 0 H GLY A 39 -0.668 -4.877 5.401 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.033 -7.130 6.646 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.676 -6.936 7.225 1.00 0.00 H new ATOM 538 N GLU A 40 -2.111 -8.469 5.213 1.00 0.00 N ATOM 539 CA GLU A 40 -2.656 -9.149 4.043 1.00 0.00 C ATOM 540 C GLU A 40 -4.046 -8.619 3.705 1.00 0.00 C ATOM 541 O GLU A 40 -4.756 -8.112 4.573 1.00 0.00 O ATOM 542 CB GLU A 40 -2.718 -10.658 4.287 1.00 0.00 C ATOM 543 CG GLU A 40 -1.351 -11.313 4.396 1.00 0.00 C ATOM 544 CD GLU A 40 -0.905 -11.496 5.833 1.00 0.00 C ATOM 545 OE1 GLU A 40 -1.781 -11.633 6.714 1.00 0.00 O ATOM 546 OE2 GLU A 40 0.320 -11.501 6.078 1.00 0.00 O ATOM 0 H GLU A 40 -2.221 -8.981 6.088 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.996 -8.952 3.198 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -3.276 -10.847 5.204 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.272 -11.127 3.474 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.377 -12.284 3.901 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.618 -10.705 3.867 1.00 0.00 H new ATOM 553 N THR A 41 -4.428 -8.740 2.437 1.00 0.00 N ATOM 554 CA THR A 41 -5.733 -8.274 1.985 1.00 0.00 C ATOM 555 C THR A 41 -6.665 -9.449 1.707 1.00 0.00 C ATOM 556 O THR A 41 -6.293 -10.607 1.896 1.00 0.00 O ATOM 557 CB THR A 41 -5.583 -7.420 0.725 1.00 0.00 C ATOM 558 OG1 THR A 41 -4.737 -8.057 -0.216 1.00 0.00 O ATOM 559 CG2 THR A 41 -5.013 -6.045 0.998 1.00 0.00 C ATOM 0 H THR A 41 -3.852 -9.157 1.705 1.00 0.00 H new ATOM 0 HA THR A 41 -6.169 -7.668 2.779 1.00 0.00 H new ATOM 0 HB THR A 41 -6.593 -7.305 0.333 1.00 0.00 H new ATOM 0 HG1 THR A 41 -3.846 -7.650 -0.183 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.933 -5.492 0.062 1.00 0.00 H new ATOM 0 HG22 THR A 41 -5.670 -5.508 1.682 1.00 0.00 H new ATOM 0 HG23 THR A 41 -4.025 -6.143 1.447 1.00 0.00 H new ATOM 567 N GLN A 42 -7.877 -9.144 1.257 1.00 0.00 N ATOM 568 CA GLN A 42 -8.863 -10.175 0.954 1.00 0.00 C ATOM 569 C GLN A 42 -9.031 -10.341 -0.553 1.00 0.00 C ATOM 570 O GLN A 42 -9.180 -11.456 -1.051 1.00 0.00 O ATOM 571 CB GLN A 42 -10.208 -9.829 1.597 1.00 0.00 C ATOM 572 CG GLN A 42 -10.458 -10.551 2.911 1.00 0.00 C ATOM 573 CD GLN A 42 -11.350 -11.766 2.749 1.00 0.00 C ATOM 574 OE1 GLN A 42 -11.012 -12.863 3.192 1.00 0.00 O ATOM 575 NE2 GLN A 42 -12.498 -11.576 2.108 1.00 0.00 N ATOM 0 H GLN A 42 -8.201 -8.191 1.094 1.00 0.00 H new ATOM 0 HA GLN A 42 -8.505 -11.118 1.366 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -10.253 -8.754 1.769 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -11.009 -10.074 0.899 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -9.504 -10.860 3.339 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -10.916 -9.861 3.619 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -12.739 -10.649 1.757 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -13.139 -12.357 1.967 1.00 0.00 H new ATOM 584 N PHE A 43 -9.008 -9.225 -1.272 1.00 0.00 N ATOM 585 CA PHE A 43 -9.159 -9.247 -2.723 1.00 0.00 C ATOM 586 C PHE A 43 -8.014 -10.015 -3.377 1.00 0.00 C ATOM 587 O PHE A 43 -8.192 -10.643 -4.421 1.00 0.00 O ATOM 588 CB PHE A 43 -9.215 -7.821 -3.275 1.00 0.00 C ATOM 589 CG PHE A 43 -7.947 -7.044 -3.063 1.00 0.00 C ATOM 590 CD1 PHE A 43 -6.872 -7.202 -3.922 1.00 0.00 C ATOM 591 CD2 PHE A 43 -7.832 -6.155 -2.006 1.00 0.00 C ATOM 592 CE1 PHE A 43 -5.703 -6.489 -3.730 1.00 0.00 C ATOM 593 CE2 PHE A 43 -6.666 -5.439 -1.810 1.00 0.00 C ATOM 594 CZ PHE A 43 -5.601 -5.606 -2.673 1.00 0.00 C ATOM 0 H PHE A 43 -8.886 -8.293 -0.875 1.00 0.00 H new ATOM 0 HA PHE A 43 -10.094 -9.755 -2.958 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -9.432 -7.862 -4.342 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -10.041 -7.289 -2.802 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -6.948 -7.890 -4.751 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -8.662 -6.020 -1.328 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -4.871 -6.622 -4.406 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -6.588 -4.749 -0.982 1.00 0.00 H new ATOM 0 HZ PHE A 43 -4.690 -5.047 -2.522 1.00 0.00 H new ATOM 604 N ALA A 44 -6.840 -9.957 -2.758 1.00 0.00 N ATOM 605 CA ALA A 44 -5.667 -10.647 -3.280 1.00 0.00 C ATOM 606 C ALA A 44 -4.748 -11.102 -2.149 1.00 0.00 C ATOM 607 O ALA A 44 -4.661 -10.449 -1.109 1.00 0.00 O ATOM 608 CB ALA A 44 -4.912 -9.746 -4.246 1.00 0.00 C ATOM 0 H ALA A 44 -6.676 -9.439 -1.895 1.00 0.00 H new ATOM 0 HA ALA A 44 -6.006 -11.534 -3.816 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.038 -10.274 -4.628 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.564 -9.475 -5.076 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -4.592 -8.843 -3.726 1.00 0.00 H new ATOM 614 N PRO A 45 -4.045 -12.232 -2.338 1.00 0.00 N ATOM 615 CA PRO A 45 -3.130 -12.770 -1.328 1.00 0.00 C ATOM 616 C PRO A 45 -1.858 -11.940 -1.198 1.00 0.00 C ATOM 617 O PRO A 45 -1.772 -10.830 -1.724 1.00 0.00 O ATOM 618 CB PRO A 45 -2.802 -14.167 -1.858 1.00 0.00 C ATOM 619 CG PRO A 45 -2.976 -14.062 -3.333 1.00 0.00 C ATOM 620 CD PRO A 45 -4.087 -13.072 -3.552 1.00 0.00 C ATOM 0 HA PRO A 45 -3.574 -12.768 -0.333 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -1.785 -14.460 -1.599 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -3.468 -14.918 -1.433 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -2.056 -13.727 -3.811 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -3.226 -15.031 -3.766 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -3.926 -12.482 -4.454 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -5.051 -13.569 -3.663 1.00 0.00 H new ATOM 628 N GLY A 46 -0.872 -12.483 -0.491 1.00 0.00 N ATOM 629 CA GLY A 46 0.383 -11.778 -0.303 1.00 0.00 C ATOM 630 C GLY A 46 0.279 -10.675 0.733 1.00 0.00 C ATOM 631 O GLY A 46 -0.715 -10.583 1.453 1.00 0.00 O ATOM 0 H GLY A 46 -0.920 -13.399 -0.045 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.152 -12.487 0.002 1.00 0.00 H new ATOM 0 HA3 GLY A 46 0.702 -11.351 -1.254 1.00 0.00 H new ATOM 635 N GLN A 47 1.309 -9.839 0.808 1.00 0.00 N ATOM 636 CA GLN A 47 1.331 -8.738 1.764 1.00 0.00 C ATOM 637 C GLN A 47 0.867 -7.440 1.110 1.00 0.00 C ATOM 638 O GLN A 47 1.193 -7.163 -0.045 1.00 0.00 O ATOM 639 CB GLN A 47 2.740 -8.558 2.334 1.00 0.00 C ATOM 640 CG GLN A 47 3.269 -9.792 3.048 1.00 0.00 C ATOM 641 CD GLN A 47 2.569 -10.046 4.370 1.00 0.00 C ATOM 642 OE1 GLN A 47 1.435 -9.614 4.578 1.00 0.00 O ATOM 643 NE2 GLN A 47 3.245 -10.748 5.271 1.00 0.00 N ATOM 0 H GLN A 47 2.139 -9.903 0.219 1.00 0.00 H new ATOM 0 HA GLN A 47 0.645 -8.981 2.576 1.00 0.00 H new ATOM 0 HB2 GLN A 47 3.421 -8.298 1.523 1.00 0.00 H new ATOM 0 HB3 GLN A 47 2.737 -7.719 3.030 1.00 0.00 H new ATOM 0 HG2 GLN A 47 3.145 -10.662 2.403 1.00 0.00 H new ATOM 0 HG3 GLN A 47 4.338 -9.675 3.224 1.00 0.00 H new ATOM 0 HE21 GLN A 47 4.183 -11.086 5.055 1.00 0.00 H new ATOM 0 HE22 GLN A 47 2.827 -10.949 6.179 1.00 0.00 H new ATOM 652 N TRP A 48 0.101 -6.650 1.855 1.00 0.00 N ATOM 653 CA TRP A 48 -0.409 -5.381 1.349 1.00 0.00 C ATOM 654 C TRP A 48 -0.272 -4.282 2.397 1.00 0.00 C ATOM 655 O TRP A 48 -0.037 -4.558 3.573 1.00 0.00 O ATOM 656 CB TRP A 48 -1.875 -5.528 0.935 1.00 0.00 C ATOM 657 CG TRP A 48 -2.051 -6.104 -0.435 1.00 0.00 C ATOM 658 CD1 TRP A 48 -2.122 -7.426 -0.762 1.00 0.00 C ATOM 659 CD2 TRP A 48 -2.177 -5.378 -1.663 1.00 0.00 C ATOM 660 NE1 TRP A 48 -2.285 -7.569 -2.119 1.00 0.00 N ATOM 661 CE2 TRP A 48 -2.322 -6.326 -2.694 1.00 0.00 C ATOM 662 CE3 TRP A 48 -2.182 -4.019 -1.991 1.00 0.00 C ATOM 663 CZ2 TRP A 48 -2.470 -5.957 -4.029 1.00 0.00 C ATOM 664 CZ3 TRP A 48 -2.330 -3.655 -3.317 1.00 0.00 C ATOM 665 CH2 TRP A 48 -2.472 -4.620 -4.321 1.00 0.00 C ATOM 0 H TRP A 48 -0.180 -6.866 2.811 1.00 0.00 H new ATOM 0 HA TRP A 48 0.183 -5.101 0.477 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -2.387 -6.164 1.657 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.356 -4.551 0.975 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -2.059 -8.242 -0.057 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -2.365 -8.456 -2.617 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -2.072 -3.267 -1.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -2.579 -6.699 -4.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -2.336 -2.608 -3.582 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -2.585 -4.303 -5.347 1.00 0.00 H new ATOM 676 N ALA A 49 -0.421 -3.035 1.963 1.00 0.00 N ATOM 677 CA ALA A 49 -0.314 -1.893 2.863 1.00 0.00 C ATOM 678 C ALA A 49 -1.246 -0.767 2.433 1.00 0.00 C ATOM 679 O ALA A 49 -1.053 -0.153 1.383 1.00 0.00 O ATOM 680 CB ALA A 49 1.124 -1.401 2.921 1.00 0.00 C ATOM 0 H ALA A 49 -0.616 -2.790 0.992 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.615 -2.216 3.860 1.00 0.00 H new ATOM 0 HB1 ALA A 49 1.190 -0.548 3.596 1.00 0.00 H new ATOM 0 HB2 ALA A 49 1.768 -2.202 3.284 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.446 -1.100 1.924 1.00 0.00 H new ATOM 686 N GLY A 50 -2.258 -0.498 3.253 1.00 0.00 N ATOM 687 CA GLY A 50 -3.205 0.557 2.939 1.00 0.00 C ATOM 688 C GLY A 50 -2.650 1.938 3.219 1.00 0.00 C ATOM 689 O GLY A 50 -2.341 2.271 4.364 1.00 0.00 O ATOM 0 H GLY A 50 -2.439 -0.991 4.128 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -3.485 0.488 1.888 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -4.114 0.410 3.522 1.00 0.00 H new ATOM 693 N VAL A 51 -2.522 2.746 2.171 1.00 0.00 N ATOM 694 CA VAL A 51 -2.000 4.101 2.310 1.00 0.00 C ATOM 695 C VAL A 51 -3.035 5.134 1.878 1.00 0.00 C ATOM 696 O VAL A 51 -3.846 4.881 0.986 1.00 0.00 O ATOM 697 CB VAL A 51 -0.719 4.297 1.477 1.00 0.00 C ATOM 698 CG1 VAL A 51 -0.081 5.643 1.787 1.00 0.00 C ATOM 699 CG2 VAL A 51 0.262 3.163 1.733 1.00 0.00 C ATOM 0 H VAL A 51 -2.772 2.486 1.217 1.00 0.00 H new ATOM 0 HA VAL A 51 -1.765 4.243 3.365 1.00 0.00 H new ATOM 0 HB VAL A 51 -0.988 4.283 0.421 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.822 5.764 1.189 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -0.783 6.442 1.549 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.175 5.689 2.845 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.161 3.318 1.136 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.527 3.143 2.790 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.198 2.214 1.456 1.00 0.00 H new ATOM 709 N VAL A 52 -3.003 6.300 2.516 1.00 0.00 N ATOM 710 CA VAL A 52 -3.938 7.372 2.197 1.00 0.00 C ATOM 711 C VAL A 52 -3.213 8.571 1.598 1.00 0.00 C ATOM 712 O VAL A 52 -2.454 9.256 2.282 1.00 0.00 O ATOM 713 CB VAL A 52 -4.718 7.828 3.446 1.00 0.00 C ATOM 714 CG1 VAL A 52 -5.795 8.834 3.068 1.00 0.00 C ATOM 715 CG2 VAL A 52 -5.326 6.632 4.165 1.00 0.00 C ATOM 0 H VAL A 52 -2.339 6.526 3.257 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.641 6.973 1.466 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.020 8.316 4.126 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -6.334 9.143 3.963 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -5.332 9.705 2.604 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -6.491 8.375 2.366 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -5.872 6.975 5.044 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -6.009 6.112 3.493 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.533 5.951 4.474 1.00 0.00 H new ATOM 725 N LEU A 53 -3.454 8.820 0.314 1.00 0.00 N ATOM 726 CA LEU A 53 -2.823 9.937 -0.379 1.00 0.00 C ATOM 727 C LEU A 53 -3.275 11.269 0.211 1.00 0.00 C ATOM 728 O LEU A 53 -4.244 11.327 0.967 1.00 0.00 O ATOM 729 CB LEU A 53 -3.154 9.889 -1.872 1.00 0.00 C ATOM 730 CG LEU A 53 -2.456 8.774 -2.654 1.00 0.00 C ATOM 731 CD1 LEU A 53 -3.130 8.566 -4.002 1.00 0.00 C ATOM 732 CD2 LEU A 53 -0.981 9.095 -2.837 1.00 0.00 C ATOM 0 H LEU A 53 -4.081 8.263 -0.267 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.744 9.850 -0.249 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -4.232 9.772 -1.986 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -2.888 10.847 -2.319 1.00 0.00 H new ATOM 0 HG LEU A 53 -2.538 7.849 -2.083 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -2.621 7.770 -4.544 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -4.173 8.291 -3.848 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -3.080 9.489 -4.580 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -0.500 8.292 -3.395 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -0.878 10.031 -3.386 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -0.506 9.193 -1.861 1.00 0.00 H new ATOM 744 N ASP A 54 -2.567 12.337 -0.141 1.00 0.00 N ATOM 745 CA ASP A 54 -2.895 13.669 0.354 1.00 0.00 C ATOM 746 C ASP A 54 -3.708 14.449 -0.675 1.00 0.00 C ATOM 747 O ASP A 54 -3.642 15.677 -0.730 1.00 0.00 O ATOM 748 CB ASP A 54 -1.618 14.436 0.699 1.00 0.00 C ATOM 749 CG ASP A 54 -1.787 15.325 1.917 1.00 0.00 C ATOM 750 OD1 ASP A 54 -2.928 15.765 2.176 1.00 0.00 O ATOM 751 OD2 ASP A 54 -0.781 15.580 2.611 1.00 0.00 O ATOM 0 H ASP A 54 -1.762 12.306 -0.767 1.00 0.00 H new ATOM 0 HA ASP A 54 -3.498 13.555 1.255 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -0.810 13.727 0.879 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -1.322 15.046 -0.154 1.00 0.00 H new ATOM 756 N ASP A 55 -4.473 13.729 -1.488 1.00 0.00 N ATOM 757 CA ASP A 55 -5.299 14.353 -2.516 1.00 0.00 C ATOM 758 C ASP A 55 -6.097 13.303 -3.286 1.00 0.00 C ATOM 759 O ASP A 55 -5.823 12.107 -3.184 1.00 0.00 O ATOM 760 CB ASP A 55 -4.426 15.159 -3.482 1.00 0.00 C ATOM 761 CG ASP A 55 -4.498 16.650 -3.217 1.00 0.00 C ATOM 762 OD1 ASP A 55 -5.600 17.145 -2.901 1.00 0.00 O ATOM 763 OD2 ASP A 55 -3.451 17.324 -3.327 1.00 0.00 O ATOM 0 H ASP A 55 -4.539 12.712 -1.455 1.00 0.00 H new ATOM 0 HA ASP A 55 -6.001 15.026 -2.024 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -3.391 14.827 -3.396 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -4.741 14.959 -4.506 1.00 0.00 H new ATOM 768 N PRO A 56 -7.098 13.738 -4.070 1.00 0.00 N ATOM 769 CA PRO A 56 -7.935 12.828 -4.858 1.00 0.00 C ATOM 770 C PRO A 56 -7.176 12.217 -6.033 1.00 0.00 C ATOM 771 O PRO A 56 -7.523 12.439 -7.192 1.00 0.00 O ATOM 772 CB PRO A 56 -9.064 13.731 -5.359 1.00 0.00 C ATOM 773 CG PRO A 56 -8.471 15.097 -5.389 1.00 0.00 C ATOM 774 CD PRO A 56 -7.490 15.149 -4.249 1.00 0.00 C ATOM 0 HA PRO A 56 -8.281 11.978 -4.271 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -9.406 13.426 -6.348 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -9.928 13.689 -4.696 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -7.974 15.286 -6.340 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -9.242 15.859 -5.276 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -6.632 15.777 -4.486 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -7.944 15.557 -3.346 1.00 0.00 H new ATOM 782 N VAL A 57 -6.137 11.448 -5.723 1.00 0.00 N ATOM 783 CA VAL A 57 -5.329 10.805 -6.752 1.00 0.00 C ATOM 784 C VAL A 57 -5.079 9.338 -6.420 1.00 0.00 C ATOM 785 O VAL A 57 -4.056 8.770 -6.802 1.00 0.00 O ATOM 786 CB VAL A 57 -3.975 11.517 -6.926 1.00 0.00 C ATOM 787 CG1 VAL A 57 -4.165 12.876 -7.580 1.00 0.00 C ATOM 788 CG2 VAL A 57 -3.268 11.656 -5.586 1.00 0.00 C ATOM 0 H VAL A 57 -5.835 11.255 -4.768 1.00 0.00 H new ATOM 0 HA VAL A 57 -5.891 10.872 -7.683 1.00 0.00 H new ATOM 0 HB VAL A 57 -3.349 10.910 -7.580 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.197 13.363 -7.694 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -4.624 12.747 -8.560 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -4.810 13.493 -6.955 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.313 12.161 -5.729 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -3.889 12.239 -4.906 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.095 10.667 -5.162 1.00 0.00 H new ATOM 798 N GLY A 58 -6.021 8.728 -5.707 1.00 0.00 N ATOM 799 CA GLY A 58 -5.883 7.333 -5.336 1.00 0.00 C ATOM 800 C GLY A 58 -6.708 6.414 -6.217 1.00 0.00 C ATOM 801 O GLY A 58 -6.811 6.629 -7.425 1.00 0.00 O ATOM 0 H GLY A 58 -6.877 9.176 -5.380 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -4.833 7.046 -5.399 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -6.187 7.205 -4.297 1.00 0.00 H new ATOM 805 N LYS A 59 -7.298 5.389 -5.611 1.00 0.00 N ATOM 806 CA LYS A 59 -8.118 4.435 -6.348 1.00 0.00 C ATOM 807 C LYS A 59 -9.358 4.051 -5.547 1.00 0.00 C ATOM 808 O LYS A 59 -10.484 4.333 -5.955 1.00 0.00 O ATOM 809 CB LYS A 59 -7.304 3.182 -6.682 1.00 0.00 C ATOM 810 CG LYS A 59 -6.069 3.465 -7.521 1.00 0.00 C ATOM 811 CD LYS A 59 -5.555 2.204 -8.197 1.00 0.00 C ATOM 812 CE LYS A 59 -4.085 2.329 -8.565 1.00 0.00 C ATOM 813 NZ LYS A 59 -3.690 1.350 -9.615 1.00 0.00 N ATOM 0 H LYS A 59 -7.224 5.198 -4.612 1.00 0.00 H new ATOM 0 HA LYS A 59 -8.439 4.910 -7.275 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -6.999 2.699 -5.754 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -7.941 2.476 -7.215 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -6.305 4.214 -8.277 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -5.287 3.885 -6.889 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -5.694 1.351 -7.532 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -6.141 2.007 -9.095 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -3.884 3.341 -8.918 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -3.474 2.174 -7.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -2.681 1.468 -9.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -3.858 0.384 -9.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -4.255 1.514 -10.473 1.00 0.00 H new ATOM 827 N ASN A 60 -9.142 3.406 -4.405 1.00 0.00 N ATOM 828 CA ASN A 60 -10.243 2.985 -3.547 1.00 0.00 C ATOM 829 C ASN A 60 -10.556 4.049 -2.501 1.00 0.00 C ATOM 830 O ASN A 60 -9.966 5.130 -2.504 1.00 0.00 O ATOM 831 CB ASN A 60 -9.901 1.661 -2.858 1.00 0.00 C ATOM 832 CG ASN A 60 -9.607 0.553 -3.849 1.00 0.00 C ATOM 833 OD1 ASN A 60 -10.516 -0.120 -4.333 1.00 0.00 O ATOM 834 ND2 ASN A 60 -8.329 0.358 -4.156 1.00 0.00 N ATOM 0 H ASN A 60 -8.216 3.164 -4.053 1.00 0.00 H new ATOM 0 HA ASN A 60 -11.125 2.846 -4.172 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -9.036 1.804 -2.210 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -10.732 1.362 -2.219 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -8.069 -0.374 -4.817 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -7.608 0.940 -3.730 1.00 0.00 H new ATOM 841 N ASP A 61 -11.489 3.737 -1.607 1.00 0.00 N ATOM 842 CA ASP A 61 -11.882 4.668 -0.555 1.00 0.00 C ATOM 843 C ASP A 61 -11.783 4.010 0.817 1.00 0.00 C ATOM 844 O ASP A 61 -12.568 4.308 1.718 1.00 0.00 O ATOM 845 CB ASP A 61 -13.308 5.166 -0.793 1.00 0.00 C ATOM 846 CG ASP A 61 -14.294 4.031 -0.985 1.00 0.00 C ATOM 847 OD1 ASP A 61 -14.315 3.443 -2.087 1.00 0.00 O ATOM 848 OD2 ASP A 61 -15.044 3.728 -0.034 1.00 0.00 O ATOM 0 H ASP A 61 -11.987 2.847 -1.590 1.00 0.00 H new ATOM 0 HA ASP A 61 -11.199 5.517 -0.581 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -13.622 5.777 0.053 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -13.323 5.809 -1.673 1.00 0.00 H new ATOM 853 N GLY A 62 -10.814 3.113 0.970 1.00 0.00 N ATOM 854 CA GLY A 62 -10.630 2.427 2.235 1.00 0.00 C ATOM 855 C GLY A 62 -11.074 0.978 2.180 1.00 0.00 C ATOM 856 O GLY A 62 -10.389 0.093 2.691 1.00 0.00 O ATOM 0 H GLY A 62 -10.153 2.849 0.240 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -9.579 2.471 2.519 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -11.192 2.946 3.011 1.00 0.00 H new ATOM 860 N ALA A 63 -12.225 0.738 1.559 1.00 0.00 N ATOM 861 CA ALA A 63 -12.759 -0.613 1.440 1.00 0.00 C ATOM 862 C ALA A 63 -12.527 -1.174 0.041 1.00 0.00 C ATOM 863 O ALA A 63 -12.595 -0.446 -0.950 1.00 0.00 O ATOM 864 CB ALA A 63 -14.243 -0.626 1.775 1.00 0.00 C ATOM 0 H ALA A 63 -12.804 1.461 1.131 1.00 0.00 H new ATOM 0 HA ALA A 63 -12.231 -1.249 2.151 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -14.628 -1.641 1.682 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -14.388 -0.275 2.797 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -14.777 0.029 1.087 1.00 0.00 H new ATOM 870 N VAL A 64 -12.251 -2.472 -0.033 1.00 0.00 N ATOM 871 CA VAL A 64 -12.008 -3.130 -1.311 1.00 0.00 C ATOM 872 C VAL A 64 -12.451 -4.588 -1.272 1.00 0.00 C ATOM 873 O VAL A 64 -12.083 -5.335 -0.364 1.00 0.00 O ATOM 874 CB VAL A 64 -10.520 -3.068 -1.702 1.00 0.00 C ATOM 875 CG1 VAL A 64 -10.318 -3.577 -3.120 1.00 0.00 C ATOM 876 CG2 VAL A 64 -9.988 -1.651 -1.555 1.00 0.00 C ATOM 0 H VAL A 64 -12.190 -3.089 0.777 1.00 0.00 H new ATOM 0 HA VAL A 64 -12.594 -2.595 -2.058 1.00 0.00 H new ATOM 0 HB VAL A 64 -9.959 -3.714 -1.027 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -9.260 -3.525 -3.378 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -10.658 -4.610 -3.187 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -10.891 -2.961 -3.813 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -8.935 -1.627 -1.836 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -10.552 -0.981 -2.204 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -10.095 -1.328 -0.520 1.00 0.00 H new ATOM 886 N GLY A 65 -13.242 -4.989 -2.261 1.00 0.00 N ATOM 887 CA GLY A 65 -13.721 -6.357 -2.321 1.00 0.00 C ATOM 888 C GLY A 65 -14.607 -6.713 -1.143 1.00 0.00 C ATOM 889 O GLY A 65 -14.398 -7.734 -0.487 1.00 0.00 O ATOM 0 H GLY A 65 -13.560 -4.390 -3.023 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -14.277 -6.504 -3.247 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -12.869 -7.036 -2.349 1.00 0.00 H new ATOM 893 N GLY A 66 -15.601 -5.871 -0.876 1.00 0.00 N ATOM 894 CA GLY A 66 -16.507 -6.120 0.230 1.00 0.00 C ATOM 895 C GLY A 66 -15.788 -6.205 1.562 1.00 0.00 C ATOM 896 O GLY A 66 -16.251 -6.880 2.482 1.00 0.00 O ATOM 0 H GLY A 66 -15.795 -5.021 -1.406 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -17.251 -5.324 0.272 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -17.046 -7.051 0.052 1.00 0.00 H new ATOM 900 N VAL A 67 -14.653 -5.521 1.665 1.00 0.00 N ATOM 901 CA VAL A 67 -13.870 -5.522 2.894 1.00 0.00 C ATOM 902 C VAL A 67 -13.462 -4.106 3.287 1.00 0.00 C ATOM 903 O VAL A 67 -12.999 -3.330 2.452 1.00 0.00 O ATOM 904 CB VAL A 67 -12.604 -6.388 2.752 1.00 0.00 C ATOM 905 CG1 VAL A 67 -11.906 -6.540 4.096 1.00 0.00 C ATOM 906 CG2 VAL A 67 -12.950 -7.748 2.166 1.00 0.00 C ATOM 0 H VAL A 67 -14.256 -4.959 0.912 1.00 0.00 H new ATOM 0 HA VAL A 67 -14.505 -5.944 3.673 1.00 0.00 H new ATOM 0 HB VAL A 67 -11.919 -5.887 2.068 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -11.014 -7.155 3.975 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -11.621 -5.557 4.471 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -12.582 -7.017 4.805 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -12.043 -8.346 2.073 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -13.655 -8.258 2.822 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -13.400 -7.616 1.182 1.00 0.00 H new ATOM 916 N ARG A 68 -13.636 -3.778 4.563 1.00 0.00 N ATOM 917 CA ARG A 68 -13.287 -2.454 5.065 1.00 0.00 C ATOM 918 C ARG A 68 -11.992 -2.503 5.871 1.00 0.00 C ATOM 919 O ARG A 68 -11.894 -3.222 6.866 1.00 0.00 O ATOM 920 CB ARG A 68 -14.422 -1.899 5.928 1.00 0.00 C ATOM 921 CG ARG A 68 -14.955 -0.560 5.442 1.00 0.00 C ATOM 922 CD ARG A 68 -15.280 0.367 6.603 1.00 0.00 C ATOM 923 NE ARG A 68 -16.658 0.207 7.061 1.00 0.00 N ATOM 924 CZ ARG A 68 -17.304 1.108 7.798 1.00 0.00 C ATOM 925 NH1 ARG A 68 -16.701 2.233 8.163 1.00 0.00 N ATOM 926 NH2 ARG A 68 -18.556 0.882 8.173 1.00 0.00 N ATOM 0 H ARG A 68 -14.016 -4.410 5.268 1.00 0.00 H new ATOM 0 HA ARG A 68 -13.136 -1.794 4.210 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -15.239 -2.621 5.948 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -14.068 -1.790 6.953 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -14.217 -0.087 4.794 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -15.851 -0.720 4.842 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -14.598 0.167 7.429 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -15.117 1.401 6.298 1.00 0.00 H new ATOM 0 HE ARG A 68 -17.154 -0.645 6.801 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -15.738 2.411 7.879 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -17.201 2.920 8.728 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -19.023 0.018 7.897 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -19.052 1.572 8.738 1.00 0.00 H new ATOM 940 N TYR A 69 -11.000 -1.733 5.435 1.00 0.00 N ATOM 941 CA TYR A 69 -9.711 -1.689 6.116 1.00 0.00 C ATOM 942 C TYR A 69 -9.572 -0.409 6.933 1.00 0.00 C ATOM 943 O TYR A 69 -9.261 -0.450 8.122 1.00 0.00 O ATOM 944 CB TYR A 69 -8.571 -1.786 5.100 1.00 0.00 C ATOM 945 CG TYR A 69 -8.695 -2.964 4.160 1.00 0.00 C ATOM 946 CD1 TYR A 69 -9.662 -2.982 3.163 1.00 0.00 C ATOM 947 CD2 TYR A 69 -7.846 -4.058 4.271 1.00 0.00 C ATOM 948 CE1 TYR A 69 -9.780 -4.056 2.302 1.00 0.00 C ATOM 949 CE2 TYR A 69 -7.956 -5.136 3.414 1.00 0.00 C ATOM 950 CZ TYR A 69 -8.925 -5.131 2.432 1.00 0.00 C ATOM 951 OH TYR A 69 -9.038 -6.203 1.577 1.00 0.00 O ATOM 0 H TYR A 69 -11.064 -1.131 4.614 1.00 0.00 H new ATOM 0 HA TYR A 69 -9.657 -2.540 6.795 1.00 0.00 H new ATOM 0 HB2 TYR A 69 -8.538 -0.867 4.515 1.00 0.00 H new ATOM 0 HB3 TYR A 69 -7.624 -1.857 5.635 1.00 0.00 H new ATOM 0 HD1 TYR A 69 -10.333 -2.142 3.059 1.00 0.00 H new ATOM 0 HD2 TYR A 69 -7.088 -4.066 5.040 1.00 0.00 H new ATOM 0 HE1 TYR A 69 -10.537 -4.054 1.532 1.00 0.00 H new ATOM 0 HE2 TYR A 69 -7.287 -5.978 3.512 1.00 0.00 H new ATOM 0 HH TYR A 69 -8.359 -6.134 0.874 1.00 0.00 H new ATOM 961 N PHE A 70 -9.805 0.729 6.285 1.00 0.00 N ATOM 962 CA PHE A 70 -9.705 2.022 6.951 1.00 0.00 C ATOM 963 C PHE A 70 -10.734 3.001 6.395 1.00 0.00 C ATOM 964 O PHE A 70 -11.164 2.880 5.248 1.00 0.00 O ATOM 965 CB PHE A 70 -8.297 2.596 6.788 1.00 0.00 C ATOM 966 CG PHE A 70 -7.874 2.747 5.355 1.00 0.00 C ATOM 967 CD1 PHE A 70 -8.195 3.891 4.641 1.00 0.00 C ATOM 968 CD2 PHE A 70 -7.154 1.746 4.723 1.00 0.00 C ATOM 969 CE1 PHE A 70 -7.807 4.032 3.322 1.00 0.00 C ATOM 970 CE2 PHE A 70 -6.763 1.882 3.404 1.00 0.00 C ATOM 971 CZ PHE A 70 -7.090 3.027 2.703 1.00 0.00 C ATOM 0 H PHE A 70 -10.064 0.781 5.300 1.00 0.00 H new ATOM 0 HA PHE A 70 -9.908 1.873 8.012 1.00 0.00 H new ATOM 0 HB2 PHE A 70 -8.251 3.569 7.277 1.00 0.00 H new ATOM 0 HB3 PHE A 70 -7.587 1.948 7.302 1.00 0.00 H new ATOM 0 HD1 PHE A 70 -8.754 4.681 5.121 1.00 0.00 H new ATOM 0 HD2 PHE A 70 -6.895 0.850 5.267 1.00 0.00 H new ATOM 0 HE1 PHE A 70 -8.064 4.927 2.776 1.00 0.00 H new ATOM 0 HE2 PHE A 70 -6.203 1.094 2.922 1.00 0.00 H new ATOM 0 HZ PHE A 70 -6.785 3.136 1.673 1.00 0.00 H new ATOM 981 N GLU A 71 -11.125 3.971 7.215 1.00 0.00 N ATOM 982 CA GLU A 71 -12.103 4.971 6.806 1.00 0.00 C ATOM 983 C GLU A 71 -11.416 6.273 6.407 1.00 0.00 C ATOM 984 O GLU A 71 -10.713 6.887 7.209 1.00 0.00 O ATOM 985 CB GLU A 71 -13.100 5.232 7.937 1.00 0.00 C ATOM 986 CG GLU A 71 -14.339 5.994 7.493 1.00 0.00 C ATOM 987 CD GLU A 71 -15.227 6.389 8.655 1.00 0.00 C ATOM 988 OE1 GLU A 71 -14.727 6.425 9.800 1.00 0.00 O ATOM 989 OE2 GLU A 71 -16.424 6.663 8.422 1.00 0.00 O ATOM 0 H GLU A 71 -10.779 4.085 8.168 1.00 0.00 H new ATOM 0 HA GLU A 71 -12.640 4.585 5.940 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -13.405 4.279 8.368 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -12.602 5.794 8.727 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -14.035 6.890 6.951 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -14.910 5.379 6.797 1.00 0.00 H new ATOM 996 N CYS A 72 -11.624 6.689 5.161 1.00 0.00 N ATOM 997 CA CYS A 72 -11.025 7.918 4.656 1.00 0.00 C ATOM 998 C CYS A 72 -11.761 8.412 3.413 1.00 0.00 C ATOM 999 O CYS A 72 -12.548 7.678 2.815 1.00 0.00 O ATOM 1000 CB CYS A 72 -9.547 7.693 4.331 1.00 0.00 C ATOM 1001 SG CYS A 72 -8.424 8.080 5.695 1.00 0.00 S ATOM 0 H CYS A 72 -12.203 6.193 4.484 1.00 0.00 H new ATOM 0 HA CYS A 72 -11.108 8.679 5.432 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -9.404 6.652 4.041 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -9.278 8.304 3.469 1.00 0.00 H new ATOM 0 HG CYS A 72 -8.979 7.745 6.822 1.00 0.00 H new ATOM 1007 N PRO A 73 -11.514 9.669 3.007 1.00 0.00 N ATOM 1008 CA PRO A 73 -12.158 10.259 1.829 1.00 0.00 C ATOM 1009 C PRO A 73 -12.012 9.383 0.590 1.00 0.00 C ATOM 1010 O PRO A 73 -11.100 8.560 0.502 1.00 0.00 O ATOM 1011 CB PRO A 73 -11.412 11.582 1.639 1.00 0.00 C ATOM 1012 CG PRO A 73 -10.897 11.924 2.994 1.00 0.00 C ATOM 1013 CD PRO A 73 -10.589 10.613 3.662 1.00 0.00 C ATOM 0 HA PRO A 73 -13.232 10.377 1.969 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -10.599 11.478 0.921 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -12.075 12.359 1.260 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -10.005 12.547 2.927 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -11.637 12.487 3.562 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -9.549 10.322 3.516 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -10.759 10.661 4.738 1.00 0.00 H new ATOM 1021 N ALA A 74 -12.916 9.565 -0.368 1.00 0.00 N ATOM 1022 CA ALA A 74 -12.888 8.790 -1.602 1.00 0.00 C ATOM 1023 C ALA A 74 -11.718 9.208 -2.486 1.00 0.00 C ATOM 1024 O ALA A 74 -11.241 10.340 -2.407 1.00 0.00 O ATOM 1025 CB ALA A 74 -14.202 8.948 -2.353 1.00 0.00 C ATOM 0 H ALA A 74 -13.676 10.242 -0.313 1.00 0.00 H new ATOM 0 HA ALA A 74 -12.755 7.740 -1.341 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -14.168 8.364 -3.273 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -15.023 8.594 -1.729 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -14.358 9.999 -2.596 1.00 0.00 H new ATOM 1031 N LEU A 75 -11.262 8.287 -3.329 1.00 0.00 N ATOM 1032 CA LEU A 75 -10.147 8.560 -4.230 1.00 0.00 C ATOM 1033 C LEU A 75 -8.887 8.916 -3.447 1.00 0.00 C ATOM 1034 O LEU A 75 -8.042 9.673 -3.923 1.00 0.00 O ATOM 1035 CB LEU A 75 -10.505 9.699 -5.186 1.00 0.00 C ATOM 1036 CG LEU A 75 -11.776 9.479 -6.008 1.00 0.00 C ATOM 1037 CD1 LEU A 75 -12.381 10.811 -6.423 1.00 0.00 C ATOM 1038 CD2 LEU A 75 -11.476 8.624 -7.230 1.00 0.00 C ATOM 0 H LEU A 75 -11.647 7.346 -3.407 1.00 0.00 H new ATOM 0 HA LEU A 75 -9.950 7.657 -4.807 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -10.619 10.616 -4.608 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -9.671 9.855 -5.870 1.00 0.00 H new ATOM 0 HG LEU A 75 -12.501 8.952 -5.388 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -13.284 10.634 -7.007 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -12.631 11.390 -5.534 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -11.662 11.365 -7.026 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -12.391 8.477 -7.804 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -10.734 9.125 -7.851 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -11.088 7.657 -6.911 1.00 0.00 H new ATOM 1050 N GLN A 76 -8.768 8.365 -2.244 1.00 0.00 N ATOM 1051 CA GLN A 76 -7.611 8.624 -1.395 1.00 0.00 C ATOM 1052 C GLN A 76 -7.057 7.327 -0.817 1.00 0.00 C ATOM 1053 O GLN A 76 -5.847 7.105 -0.808 1.00 0.00 O ATOM 1054 CB GLN A 76 -7.985 9.582 -0.263 1.00 0.00 C ATOM 1055 CG GLN A 76 -7.973 11.045 -0.673 1.00 0.00 C ATOM 1056 CD GLN A 76 -8.022 11.983 0.516 1.00 0.00 C ATOM 1057 OE1 GLN A 76 -8.888 12.856 0.597 1.00 0.00 O ATOM 1058 NE2 GLN A 76 -7.092 11.809 1.447 1.00 0.00 N ATOM 0 H GLN A 76 -9.459 7.736 -1.835 1.00 0.00 H new ATOM 0 HA GLN A 76 -6.838 9.085 -2.010 1.00 0.00 H new ATOM 0 HB2 GLN A 76 -8.978 9.325 0.105 1.00 0.00 H new ATOM 0 HB3 GLN A 76 -7.291 9.440 0.566 1.00 0.00 H new ATOM 0 HG2 GLN A 76 -7.074 11.248 -1.255 1.00 0.00 H new ATOM 0 HG3 GLN A 76 -8.825 11.243 -1.323 1.00 0.00 H new ATOM 0 HE21 GLN A 76 -6.394 11.073 1.339 1.00 0.00 H new ATOM 0 HE22 GLN A 76 -7.076 12.411 2.270 1.00 0.00 H new ATOM 1067 N GLY A 77 -7.952 6.476 -0.335 1.00 0.00 N ATOM 1068 CA GLY A 77 -7.541 5.209 0.241 1.00 0.00 C ATOM 1069 C GLY A 77 -7.034 4.235 -0.804 1.00 0.00 C ATOM 1070 O GLY A 77 -7.726 3.282 -1.162 1.00 0.00 O ATOM 0 H GLY A 77 -8.959 6.640 -0.332 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -6.758 5.386 0.979 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -8.383 4.764 0.770 1.00 0.00 H new ATOM 1074 N ILE A 78 -5.821 4.473 -1.295 1.00 0.00 N ATOM 1075 CA ILE A 78 -5.223 3.610 -2.304 1.00 0.00 C ATOM 1076 C ILE A 78 -4.504 2.428 -1.659 1.00 0.00 C ATOM 1077 O ILE A 78 -3.938 2.551 -0.573 1.00 0.00 O ATOM 1078 CB ILE A 78 -4.228 4.387 -3.190 1.00 0.00 C ATOM 1079 CG1 ILE A 78 -3.697 3.491 -4.311 1.00 0.00 C ATOM 1080 CG2 ILE A 78 -3.080 4.934 -2.352 1.00 0.00 C ATOM 1081 CD1 ILE A 78 -2.963 4.250 -5.395 1.00 0.00 C ATOM 0 H ILE A 78 -5.234 5.257 -1.009 1.00 0.00 H new ATOM 0 HA ILE A 78 -6.036 3.239 -2.928 1.00 0.00 H new ATOM 0 HB ILE A 78 -4.753 5.228 -3.642 1.00 0.00 H new ATOM 0 HG12 ILE A 78 -3.027 2.746 -3.883 1.00 0.00 H new ATOM 0 HG13 ILE A 78 -4.531 2.950 -4.758 1.00 0.00 H new ATOM 0 HG21 ILE A 78 -2.388 5.479 -2.994 1.00 0.00 H new ATOM 0 HG22 ILE A 78 -3.474 5.606 -1.590 1.00 0.00 H new ATOM 0 HG23 ILE A 78 -2.555 4.109 -1.871 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -2.615 3.552 -6.156 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -3.636 4.977 -5.850 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -2.109 4.769 -4.961 1.00 0.00 H new ATOM 1093 N PHE A 79 -4.533 1.284 -2.335 1.00 0.00 N ATOM 1094 CA PHE A 79 -3.885 0.079 -1.828 1.00 0.00 C ATOM 1095 C PHE A 79 -2.673 -0.286 -2.679 1.00 0.00 C ATOM 1096 O PHE A 79 -2.735 -0.260 -3.908 1.00 0.00 O ATOM 1097 CB PHE A 79 -4.876 -1.086 -1.803 1.00 0.00 C ATOM 1098 CG PHE A 79 -5.757 -1.098 -0.586 1.00 0.00 C ATOM 1099 CD1 PHE A 79 -6.578 -0.021 -0.298 1.00 0.00 C ATOM 1100 CD2 PHE A 79 -5.762 -2.189 0.269 1.00 0.00 C ATOM 1101 CE1 PHE A 79 -7.389 -0.030 0.821 1.00 0.00 C ATOM 1102 CE2 PHE A 79 -6.570 -2.203 1.390 1.00 0.00 C ATOM 1103 CZ PHE A 79 -7.386 -1.122 1.666 1.00 0.00 C ATOM 0 H PHE A 79 -4.998 1.166 -3.235 1.00 0.00 H new ATOM 0 HA PHE A 79 -3.545 0.279 -0.812 1.00 0.00 H new ATOM 0 HB2 PHE A 79 -5.502 -1.039 -2.694 1.00 0.00 H new ATOM 0 HB3 PHE A 79 -4.323 -2.024 -1.851 1.00 0.00 H new ATOM 0 HD1 PHE A 79 -6.585 0.836 -0.955 1.00 0.00 H new ATOM 0 HD2 PHE A 79 -5.128 -3.037 0.057 1.00 0.00 H new ATOM 0 HE1 PHE A 79 -8.025 0.817 1.034 1.00 0.00 H new ATOM 0 HE2 PHE A 79 -6.564 -3.058 2.050 1.00 0.00 H new ATOM 0 HZ PHE A 79 -8.020 -1.131 2.540 1.00 0.00 H new ATOM 1113 N THR A 80 -1.573 -0.627 -2.016 1.00 0.00 N ATOM 1114 CA THR A 80 -0.345 -0.998 -2.712 1.00 0.00 C ATOM 1115 C THR A 80 0.557 -1.835 -1.812 1.00 0.00 C ATOM 1116 O THR A 80 0.436 -1.797 -0.588 1.00 0.00 O ATOM 1117 CB THR A 80 0.398 0.253 -3.181 1.00 0.00 C ATOM 1118 OG1 THR A 80 1.684 -0.083 -3.672 1.00 0.00 O ATOM 1119 CG2 THR A 80 0.580 1.286 -2.090 1.00 0.00 C ATOM 0 H THR A 80 -1.506 -0.654 -0.999 1.00 0.00 H new ATOM 0 HA THR A 80 -0.615 -1.597 -3.582 1.00 0.00 H new ATOM 0 HB THR A 80 -0.226 0.682 -3.965 1.00 0.00 H new ATOM 0 HG1 THR A 80 2.143 0.730 -3.969 1.00 0.00 H new ATOM 0 HG21 THR A 80 1.114 2.148 -2.490 1.00 0.00 H new ATOM 0 HG22 THR A 80 -0.396 1.603 -1.723 1.00 0.00 H new ATOM 0 HG23 THR A 80 1.153 0.852 -1.270 1.00 0.00 H new ATOM 1127 N ARG A 81 1.464 -2.587 -2.427 1.00 0.00 N ATOM 1128 CA ARG A 81 2.388 -3.432 -1.679 1.00 0.00 C ATOM 1129 C ARG A 81 3.313 -2.587 -0.805 1.00 0.00 C ATOM 1130 O ARG A 81 3.779 -1.527 -1.225 1.00 0.00 O ATOM 1131 CB ARG A 81 3.217 -4.290 -2.638 1.00 0.00 C ATOM 1132 CG ARG A 81 2.416 -5.384 -3.323 1.00 0.00 C ATOM 1133 CD ARG A 81 2.992 -5.725 -4.688 1.00 0.00 C ATOM 1134 NE ARG A 81 3.946 -6.830 -4.618 1.00 0.00 N ATOM 1135 CZ ARG A 81 4.634 -7.282 -5.664 1.00 0.00 C ATOM 1136 NH1 ARG A 81 4.478 -6.728 -6.860 1.00 0.00 N ATOM 1137 NH2 ARG A 81 5.482 -8.291 -5.514 1.00 0.00 N ATOM 0 H ARG A 81 1.579 -2.629 -3.440 1.00 0.00 H new ATOM 0 HA ARG A 81 1.802 -4.085 -1.032 1.00 0.00 H new ATOM 0 HB2 ARG A 81 3.660 -3.646 -3.398 1.00 0.00 H new ATOM 0 HB3 ARG A 81 4.040 -4.745 -2.086 1.00 0.00 H new ATOM 0 HG2 ARG A 81 2.408 -6.276 -2.697 1.00 0.00 H new ATOM 0 HG3 ARG A 81 1.380 -5.063 -3.434 1.00 0.00 H new ATOM 0 HD2 ARG A 81 2.182 -5.988 -5.368 1.00 0.00 H new ATOM 0 HD3 ARG A 81 3.485 -4.846 -5.104 1.00 0.00 H new ATOM 0 HE ARG A 81 4.093 -7.281 -3.715 1.00 0.00 H new ATOM 0 HH11 ARG A 81 3.828 -5.951 -6.981 1.00 0.00 H new ATOM 0 HH12 ARG A 81 5.008 -7.079 -7.658 1.00 0.00 H new ATOM 0 HH21 ARG A 81 5.607 -8.720 -4.597 1.00 0.00 H new ATOM 0 HH22 ARG A 81 6.009 -8.637 -6.315 1.00 0.00 H new ATOM 1151 N PRO A 82 3.597 -3.046 0.428 1.00 0.00 N ATOM 1152 CA PRO A 82 4.474 -2.324 1.356 1.00 0.00 C ATOM 1153 C PRO A 82 5.881 -2.145 0.795 1.00 0.00 C ATOM 1154 O PRO A 82 6.504 -1.100 0.978 1.00 0.00 O ATOM 1155 CB PRO A 82 4.502 -3.214 2.604 1.00 0.00 C ATOM 1156 CG PRO A 82 4.054 -4.557 2.136 1.00 0.00 C ATOM 1157 CD PRO A 82 3.095 -4.301 1.011 1.00 0.00 C ATOM 0 HA PRO A 82 4.112 -1.315 1.553 1.00 0.00 H new ATOM 0 HB2 PRO A 82 5.503 -3.260 3.033 1.00 0.00 H new ATOM 0 HB3 PRO A 82 3.841 -2.826 3.379 1.00 0.00 H new ATOM 0 HG2 PRO A 82 4.900 -5.156 1.799 1.00 0.00 H new ATOM 0 HG3 PRO A 82 3.572 -5.111 2.942 1.00 0.00 H new ATOM 0 HD2 PRO A 82 3.099 -5.114 0.284 1.00 0.00 H new ATOM 0 HD3 PRO A 82 2.071 -4.198 1.369 1.00 0.00 H new ATOM 1165 N SER A 83 6.373 -3.172 0.110 1.00 0.00 N ATOM 1166 CA SER A 83 7.705 -3.127 -0.480 1.00 0.00 C ATOM 1167 C SER A 83 7.816 -1.988 -1.490 1.00 0.00 C ATOM 1168 O SER A 83 8.907 -1.477 -1.744 1.00 0.00 O ATOM 1169 CB SER A 83 8.029 -4.458 -1.158 1.00 0.00 C ATOM 1170 OG SER A 83 9.156 -4.337 -2.010 1.00 0.00 O ATOM 0 H SER A 83 5.870 -4.045 -0.050 1.00 0.00 H new ATOM 0 HA SER A 83 8.424 -2.949 0.320 1.00 0.00 H new ATOM 0 HB2 SER A 83 8.222 -5.218 -0.401 1.00 0.00 H new ATOM 0 HB3 SER A 83 7.168 -4.795 -1.735 1.00 0.00 H new ATOM 0 HG SER A 83 9.343 -5.202 -2.430 1.00 0.00 H new ATOM 1176 N LYS A 84 6.682 -1.595 -2.064 1.00 0.00 N ATOM 1177 CA LYS A 84 6.657 -0.517 -3.046 1.00 0.00 C ATOM 1178 C LYS A 84 6.751 0.845 -2.363 1.00 0.00 C ATOM 1179 O LYS A 84 7.266 1.803 -2.938 1.00 0.00 O ATOM 1180 CB LYS A 84 5.379 -0.593 -3.884 1.00 0.00 C ATOM 1181 CG LYS A 84 5.245 -1.886 -4.671 1.00 0.00 C ATOM 1182 CD LYS A 84 5.964 -1.801 -6.008 1.00 0.00 C ATOM 1183 CE LYS A 84 5.903 -3.122 -6.758 1.00 0.00 C ATOM 1184 NZ LYS A 84 7.141 -3.370 -7.550 1.00 0.00 N ATOM 0 H LYS A 84 5.770 -2.007 -1.866 1.00 0.00 H new ATOM 0 HA LYS A 84 7.521 -0.635 -3.700 1.00 0.00 H new ATOM 0 HB2 LYS A 84 4.516 -0.486 -3.226 1.00 0.00 H new ATOM 0 HB3 LYS A 84 5.358 0.248 -4.577 1.00 0.00 H new ATOM 0 HG2 LYS A 84 5.654 -2.712 -4.089 1.00 0.00 H new ATOM 0 HG3 LYS A 84 4.190 -2.105 -4.837 1.00 0.00 H new ATOM 0 HD2 LYS A 84 5.514 -1.016 -6.615 1.00 0.00 H new ATOM 0 HD3 LYS A 84 7.005 -1.521 -5.845 1.00 0.00 H new ATOM 0 HE2 LYS A 84 5.757 -3.936 -6.048 1.00 0.00 H new ATOM 0 HE3 LYS A 84 5.040 -3.122 -7.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 7.059 -4.280 -8.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 7.267 -2.607 -8.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 7.962 -3.396 -6.912 1.00 0.00 H new ATOM 1198 N LEU A 85 6.248 0.923 -1.136 1.00 0.00 N ATOM 1199 CA LEU A 85 6.275 2.168 -0.377 1.00 0.00 C ATOM 1200 C LEU A 85 7.707 2.563 -0.030 1.00 0.00 C ATOM 1201 O LEU A 85 8.564 1.704 0.186 1.00 0.00 O ATOM 1202 CB LEU A 85 5.448 2.030 0.903 1.00 0.00 C ATOM 1203 CG LEU A 85 4.039 1.470 0.706 1.00 0.00 C ATOM 1204 CD1 LEU A 85 3.450 1.026 2.036 1.00 0.00 C ATOM 1205 CD2 LEU A 85 3.143 2.507 0.044 1.00 0.00 C ATOM 0 H LEU A 85 5.817 0.139 -0.646 1.00 0.00 H new ATOM 0 HA LEU A 85 5.841 2.951 -0.998 1.00 0.00 H new ATOM 0 HB2 LEU A 85 5.986 1.384 1.597 1.00 0.00 H new ATOM 0 HB3 LEU A 85 5.371 3.010 1.375 1.00 0.00 H new ATOM 0 HG LEU A 85 4.102 0.600 0.052 1.00 0.00 H new ATOM 0 HD11 LEU A 85 2.447 0.630 1.876 1.00 0.00 H new ATOM 0 HD12 LEU A 85 4.080 0.251 2.473 1.00 0.00 H new ATOM 0 HD13 LEU A 85 3.400 1.878 2.714 1.00 0.00 H new ATOM 0 HD21 LEU A 85 2.144 2.093 -0.089 1.00 0.00 H new ATOM 0 HD22 LEU A 85 3.087 3.395 0.674 1.00 0.00 H new ATOM 0 HD23 LEU A 85 3.556 2.777 -0.928 1.00 0.00 H new ATOM 1217 N THR A 86 7.961 3.866 0.023 1.00 0.00 N ATOM 1218 CA THR A 86 9.289 4.375 0.345 1.00 0.00 C ATOM 1219 C THR A 86 9.209 5.475 1.398 1.00 0.00 C ATOM 1220 O THR A 86 8.127 5.973 1.709 1.00 0.00 O ATOM 1221 CB THR A 86 9.973 4.907 -0.916 1.00 0.00 C ATOM 1222 OG1 THR A 86 9.206 5.942 -1.503 1.00 0.00 O ATOM 1223 CG2 THR A 86 10.194 3.844 -1.970 1.00 0.00 C ATOM 0 H THR A 86 7.264 4.590 -0.153 1.00 0.00 H new ATOM 0 HA THR A 86 9.879 3.552 0.750 1.00 0.00 H new ATOM 0 HB THR A 86 10.944 5.275 -0.585 1.00 0.00 H new ATOM 0 HG1 THR A 86 8.303 5.612 -1.694 1.00 0.00 H new ATOM 0 HG21 THR A 86 10.683 4.288 -2.837 1.00 0.00 H new ATOM 0 HG22 THR A 86 10.825 3.054 -1.563 1.00 0.00 H new ATOM 0 HG23 THR A 86 9.234 3.424 -2.270 1.00 0.00 H new ATOM 1231 N ARG A 87 10.362 5.851 1.943 1.00 0.00 N ATOM 1232 CA ARG A 87 10.421 6.892 2.962 1.00 0.00 C ATOM 1233 C ARG A 87 11.178 8.114 2.449 1.00 0.00 C ATOM 1234 O ARG A 87 11.809 8.835 3.222 1.00 0.00 O ATOM 1235 CB ARG A 87 11.090 6.355 4.231 1.00 0.00 C ATOM 1236 CG ARG A 87 10.251 6.541 5.485 1.00 0.00 C ATOM 1237 CD ARG A 87 10.427 7.932 6.073 1.00 0.00 C ATOM 1238 NE ARG A 87 9.304 8.808 5.752 1.00 0.00 N ATOM 1239 CZ ARG A 87 9.025 9.930 6.413 1.00 0.00 C ATOM 1240 NH1 ARG A 87 9.785 10.314 7.431 1.00 0.00 N ATOM 1241 NH2 ARG A 87 7.985 10.669 6.055 1.00 0.00 N ATOM 0 H ARG A 87 11.267 5.450 1.696 1.00 0.00 H new ATOM 0 HA ARG A 87 9.401 7.194 3.198 1.00 0.00 H new ATOM 0 HB2 ARG A 87 11.302 5.294 4.099 1.00 0.00 H new ATOM 0 HB3 ARG A 87 12.048 6.857 4.367 1.00 0.00 H new ATOM 0 HG2 ARG A 87 9.200 6.375 5.248 1.00 0.00 H new ATOM 0 HG3 ARG A 87 10.533 5.793 6.226 1.00 0.00 H new ATOM 0 HD2 ARG A 87 10.531 7.857 7.155 1.00 0.00 H new ATOM 0 HD3 ARG A 87 11.350 8.372 5.694 1.00 0.00 H new ATOM 0 HE ARG A 87 8.697 8.545 4.975 1.00 0.00 H new ATOM 0 HH11 ARG A 87 10.587 9.749 7.710 1.00 0.00 H new ATOM 0 HH12 ARG A 87 9.567 11.174 7.934 1.00 0.00 H new ATOM 0 HH21 ARG A 87 7.398 10.379 5.273 1.00 0.00 H new ATOM 0 HH22 ARG A 87 7.771 11.528 6.561 1.00 0.00 H new ATOM 1255 N GLN A 88 11.111 8.341 1.140 1.00 0.00 N ATOM 1256 CA GLN A 88 11.789 9.476 0.525 1.00 0.00 C ATOM 1257 C GLN A 88 11.494 9.539 -0.973 1.00 0.00 C ATOM 1258 O GLN A 88 11.459 8.510 -1.648 1.00 0.00 O ATOM 1259 CB GLN A 88 13.300 9.381 0.758 1.00 0.00 C ATOM 1260 CG GLN A 88 13.829 10.410 1.743 1.00 0.00 C ATOM 1261 CD GLN A 88 15.158 10.005 2.351 1.00 0.00 C ATOM 1262 OE1 GLN A 88 16.146 9.813 1.641 1.00 0.00 O ATOM 1263 NE2 GLN A 88 15.190 9.873 3.671 1.00 0.00 N ATOM 0 H GLN A 88 10.594 7.754 0.486 1.00 0.00 H new ATOM 0 HA GLN A 88 11.414 10.388 0.989 1.00 0.00 H new ATOM 0 HB2 GLN A 88 13.541 8.383 1.124 1.00 0.00 H new ATOM 0 HB3 GLN A 88 13.815 9.504 -0.195 1.00 0.00 H new ATOM 0 HG2 GLN A 88 13.942 11.368 1.236 1.00 0.00 H new ATOM 0 HG3 GLN A 88 13.099 10.555 2.539 1.00 0.00 H new ATOM 0 HE21 GLN A 88 14.348 10.042 4.221 1.00 0.00 H new ATOM 0 HE22 GLN A 88 16.057 9.603 4.136 1.00 0.00 H new ATOM 1272 N PRO A 89 11.277 10.751 -1.516 1.00 0.00 N ATOM 1273 CA PRO A 89 10.984 10.933 -2.942 1.00 0.00 C ATOM 1274 C PRO A 89 12.046 10.299 -3.834 1.00 0.00 C ATOM 1275 O PRO A 89 13.244 10.459 -3.601 1.00 0.00 O ATOM 1276 CB PRO A 89 10.979 12.454 -3.118 1.00 0.00 C ATOM 1277 CG PRO A 89 10.680 12.995 -1.764 1.00 0.00 C ATOM 1278 CD PRO A 89 11.300 12.033 -0.789 1.00 0.00 C ATOM 0 HA PRO A 89 10.046 10.457 -3.228 1.00 0.00 H new ATOM 0 HB2 PRO A 89 11.941 12.813 -3.483 1.00 0.00 H new ATOM 0 HB3 PRO A 89 10.227 12.765 -3.843 1.00 0.00 H new ATOM 0 HG2 PRO A 89 11.095 13.996 -1.643 1.00 0.00 H new ATOM 0 HG3 PRO A 89 9.605 13.074 -1.604 1.00 0.00 H new ATOM 0 HD2 PRO A 89 12.316 12.327 -0.524 1.00 0.00 H new ATOM 0 HD3 PRO A 89 10.732 11.979 0.140 1.00 0.00 H new