USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 388 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 10 CYS SG : rot -174:sc= -3.31! USER MOD Set 1.2: A 13 CYS SG : rot 125:sc= -0.461 USER MOD Set 1.3: A 56 CYS SG : rot -25:sc= 1.71 USER MOD Set 1.4: A 59 CYS SG : rot 65:sc= 2.79 USER MOD Single : A 8 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00525) USER MOD Single : A 15 LYS NZ :NH3+ 162:sc= -0.0637 (180deg=-0.413) USER MOD Single : A 37 ASN : amide:sc= -0.0704 X(o=-0.07,f=0) USER MOD Single : A 39 GLN : amide:sc= -1.98! K(o=-2!,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 172:sc=-0.00707 (180deg=-0.0995) USER MOD Single : A 53 MET CE :methyl 164:sc= -0.0121 (180deg=-0.576) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0.1 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 SER OG : rot 86:sc= 0.919 USER MOD Single : A 64 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00608) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 108 N LYS A 8 -16.748 1.435 -6.349 1.00 0.00 N ATOM 109 CA LYS A 8 -15.456 0.800 -6.148 1.00 0.00 C ATOM 110 C LYS A 8 -14.337 1.725 -6.617 1.00 0.00 C ATOM 111 O LYS A 8 -13.844 1.622 -7.741 1.00 0.00 O ATOM 112 CB LYS A 8 -15.399 -0.563 -6.856 1.00 0.00 C ATOM 113 CG LYS A 8 -14.031 -1.236 -6.808 1.00 0.00 C ATOM 114 CD LYS A 8 -14.118 -2.732 -7.088 1.00 0.00 C ATOM 115 CE LYS A 8 -14.919 -3.046 -8.346 1.00 0.00 C ATOM 116 NZ LYS A 8 -14.343 -2.428 -9.569 1.00 0.00 N ATOM 0 HA LYS A 8 -15.317 0.616 -5.083 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -16.134 -1.227 -6.401 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -15.690 -0.431 -7.898 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.372 -0.768 -7.539 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -13.583 -1.077 -5.827 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.112 -3.138 -7.191 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.577 -3.232 -6.235 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.967 -4.127 -8.480 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.943 -2.695 -8.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.909 -2.703 -10.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.352 -1.393 -9.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.364 -2.755 -9.695 1.00 0.00 H new ATOM 130 N ARG A 9 -14.004 2.687 -5.769 1.00 0.00 N ATOM 131 CA ARG A 9 -12.893 3.589 -6.013 1.00 0.00 C ATOM 132 C ARG A 9 -11.788 3.331 -5.003 1.00 0.00 C ATOM 133 O ARG A 9 -11.937 2.503 -4.104 1.00 0.00 O ATOM 134 CB ARG A 9 -13.365 5.029 -5.858 1.00 0.00 C ATOM 135 CG ARG A 9 -14.597 5.365 -6.672 1.00 0.00 C ATOM 136 CD ARG A 9 -14.247 5.724 -8.105 1.00 0.00 C ATOM 137 NE ARG A 9 -15.378 6.330 -8.808 1.00 0.00 N ATOM 138 CZ ARG A 9 -15.381 6.632 -10.107 1.00 0.00 C ATOM 139 NH1 ARG A 9 -14.314 6.378 -10.849 1.00 0.00 N ATOM 140 NH2 ARG A 9 -16.449 7.198 -10.661 1.00 0.00 N ATOM 0 H ARG A 9 -14.497 2.862 -4.894 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.517 3.422 -7.023 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -13.574 5.221 -4.806 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.556 5.699 -6.149 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -15.279 4.515 -6.667 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -15.123 6.198 -6.207 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.404 6.415 -8.110 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.928 4.827 -8.636 1.00 0.00 H new ATOM 0 HE ARG A 9 -16.219 6.535 -8.269 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.489 5.951 -10.427 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.317 6.609 -11.842 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -17.270 7.403 -10.092 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.447 7.427 -11.655 1.00 0.00 H new ATOM 154 N CYS A 10 -10.683 4.040 -5.152 1.00 0.00 N ATOM 155 CA CYS A 10 -9.677 4.078 -4.109 1.00 0.00 C ATOM 156 C CYS A 10 -10.140 5.044 -3.031 1.00 0.00 C ATOM 157 O CYS A 10 -10.434 6.203 -3.324 1.00 0.00 O ATOM 158 CB CYS A 10 -8.322 4.527 -4.661 1.00 0.00 C ATOM 159 SG CYS A 10 -6.985 4.486 -3.444 1.00 0.00 S ATOM 0 H CYS A 10 -10.462 4.593 -5.980 1.00 0.00 H new ATOM 0 HA CYS A 10 -9.551 3.076 -3.698 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.054 3.888 -5.503 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.417 5.541 -5.048 1.00 0.00 H new ATOM 0 HG CYS A 10 -5.911 5.003 -3.962 1.00 0.00 H new ATOM 165 N GLU A 11 -10.189 4.580 -1.790 1.00 0.00 N ATOM 166 CA GLU A 11 -10.755 5.372 -0.697 1.00 0.00 C ATOM 167 C GLU A 11 -9.937 6.635 -0.420 1.00 0.00 C ATOM 168 O GLU A 11 -10.408 7.551 0.256 1.00 0.00 O ATOM 169 CB GLU A 11 -10.860 4.530 0.574 1.00 0.00 C ATOM 170 CG GLU A 11 -11.802 3.347 0.442 1.00 0.00 C ATOM 171 CD GLU A 11 -11.941 2.562 1.729 1.00 0.00 C ATOM 172 OE1 GLU A 11 -12.820 2.894 2.555 1.00 0.00 O ATOM 173 OE2 GLU A 11 -11.185 1.592 1.911 1.00 0.00 O ATOM 0 H GLU A 11 -9.845 3.661 -1.511 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.752 5.684 -1.008 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.868 4.166 0.842 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -11.199 5.164 1.393 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -12.784 3.703 0.131 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.439 2.685 -0.345 1.00 0.00 H new ATOM 180 N VAL A 12 -8.721 6.680 -0.945 1.00 0.00 N ATOM 181 CA VAL A 12 -7.830 7.810 -0.713 1.00 0.00 C ATOM 182 C VAL A 12 -7.963 8.870 -1.805 1.00 0.00 C ATOM 183 O VAL A 12 -8.389 9.995 -1.541 1.00 0.00 O ATOM 184 CB VAL A 12 -6.361 7.349 -0.630 1.00 0.00 C ATOM 185 CG1 VAL A 12 -5.439 8.528 -0.340 1.00 0.00 C ATOM 186 CG2 VAL A 12 -6.200 6.270 0.429 1.00 0.00 C ATOM 0 H VAL A 12 -8.328 5.947 -1.535 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.125 8.251 0.239 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.080 6.929 -1.596 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.408 8.179 -0.286 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.531 9.266 -1.137 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.718 8.983 0.610 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.157 5.957 0.474 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.502 6.664 1.399 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.825 5.414 0.175 1.00 0.00 H new ATOM 196 N CYS A 13 -7.597 8.509 -3.029 1.00 0.00 N ATOM 197 CA CYS A 13 -7.536 9.477 -4.121 1.00 0.00 C ATOM 198 C CYS A 13 -8.837 9.528 -4.919 1.00 0.00 C ATOM 199 O CYS A 13 -9.103 10.507 -5.616 1.00 0.00 O ATOM 200 CB CYS A 13 -6.375 9.133 -5.054 1.00 0.00 C ATOM 201 SG CYS A 13 -4.768 9.051 -4.227 1.00 0.00 S ATOM 0 H CYS A 13 -7.339 7.558 -3.291 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.381 10.461 -3.677 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.577 8.173 -5.530 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.326 9.879 -5.848 1.00 0.00 H new ATOM 0 HG CYS A 13 -4.219 7.896 -4.459 1.00 0.00 H new ATOM 207 N GLY A 14 -9.637 8.477 -4.828 1.00 0.00 N ATOM 208 CA GLY A 14 -10.863 8.413 -5.603 1.00 0.00 C ATOM 209 C GLY A 14 -10.638 7.814 -6.979 1.00 0.00 C ATOM 210 O GLY A 14 -11.574 7.662 -7.761 1.00 0.00 O ATOM 0 H GLY A 14 -9.462 7.667 -4.233 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.601 7.818 -5.065 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -11.278 9.416 -5.708 1.00 0.00 H new ATOM 214 N LYS A 15 -9.383 7.475 -7.274 1.00 0.00 N ATOM 215 CA LYS A 15 -9.027 6.878 -8.560 1.00 0.00 C ATOM 216 C LYS A 15 -9.608 5.476 -8.688 1.00 0.00 C ATOM 217 O LYS A 15 -9.993 4.862 -7.690 1.00 0.00 O ATOM 218 CB LYS A 15 -7.505 6.824 -8.724 1.00 0.00 C ATOM 219 CG LYS A 15 -6.846 8.193 -8.818 1.00 0.00 C ATOM 220 CD LYS A 15 -7.343 8.969 -10.027 1.00 0.00 C ATOM 221 CE LYS A 15 -6.557 10.254 -10.230 1.00 0.00 C ATOM 222 NZ LYS A 15 -5.116 9.994 -10.488 1.00 0.00 N ATOM 0 H LYS A 15 -8.596 7.604 -6.639 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.448 7.504 -9.347 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.077 6.283 -7.880 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.266 6.254 -9.622 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.052 8.760 -7.910 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.764 8.074 -8.880 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.260 8.347 -10.918 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.400 9.205 -9.899 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.980 10.809 -11.067 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.659 10.884 -9.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.682 10.837 -10.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.637 9.774 -9.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.020 9.189 -11.139 1.00 0.00 H new ATOM 236 N ALA A 16 -9.673 4.979 -9.915 1.00 0.00 N ATOM 237 CA ALA A 16 -10.187 3.643 -10.166 1.00 0.00 C ATOM 238 C ALA A 16 -9.087 2.605 -9.962 1.00 0.00 C ATOM 239 O ALA A 16 -7.924 2.849 -10.288 1.00 0.00 O ATOM 240 CB ALA A 16 -10.756 3.553 -11.576 1.00 0.00 C ATOM 0 H ALA A 16 -9.376 5.482 -10.751 1.00 0.00 H new ATOM 0 HA ALA A 16 -10.989 3.437 -9.457 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -11.138 2.547 -11.751 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.567 4.273 -11.688 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -9.972 3.774 -12.300 1.00 0.00 H new ATOM 246 N PRO A 17 -9.438 1.434 -9.416 1.00 0.00 N ATOM 247 CA PRO A 17 -8.482 0.374 -9.143 1.00 0.00 C ATOM 248 C PRO A 17 -8.325 -0.603 -10.307 1.00 0.00 C ATOM 249 O PRO A 17 -9.126 -1.524 -10.475 1.00 0.00 O ATOM 250 CB PRO A 17 -9.098 -0.311 -7.925 1.00 0.00 C ATOM 251 CG PRO A 17 -10.576 -0.122 -8.068 1.00 0.00 C ATOM 252 CD PRO A 17 -10.796 1.057 -8.991 1.00 0.00 C ATOM 0 HA PRO A 17 -7.472 0.752 -8.983 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -8.838 -1.369 -7.896 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.733 0.132 -6.998 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -11.040 -1.020 -8.476 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -11.035 0.061 -7.096 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -11.420 0.786 -9.843 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -11.296 1.878 -8.478 1.00 0.00 H new ATOM 260 N ARG A 18 -7.306 -0.377 -11.125 1.00 0.00 N ATOM 261 CA ARG A 18 -6.997 -1.264 -12.239 1.00 0.00 C ATOM 262 C ARG A 18 -5.488 -1.366 -12.429 1.00 0.00 C ATOM 263 O ARG A 18 -4.784 -0.357 -12.386 1.00 0.00 O ATOM 264 CB ARG A 18 -7.655 -0.773 -13.534 1.00 0.00 C ATOM 265 CG ARG A 18 -9.171 -0.923 -13.550 1.00 0.00 C ATOM 266 CD ARG A 18 -9.763 -0.484 -14.878 1.00 0.00 C ATOM 267 NE ARG A 18 -9.205 -1.239 -15.999 1.00 0.00 N ATOM 268 CZ ARG A 18 -9.642 -1.146 -17.255 1.00 0.00 C ATOM 269 NH1 ARG A 18 -10.703 -0.401 -17.544 1.00 0.00 N ATOM 270 NH2 ARG A 18 -9.031 -1.833 -18.213 1.00 0.00 N ATOM 0 H ARG A 18 -6.675 0.419 -11.037 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.396 -2.251 -12.005 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.402 0.277 -13.684 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.236 -1.325 -14.375 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.436 -1.963 -13.359 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.604 -0.330 -12.744 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.845 -0.615 -14.854 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.574 0.579 -15.026 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.433 -1.877 -15.808 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -11.189 0.104 -16.803 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.032 -0.334 -18.507 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.233 -2.427 -17.985 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.359 -1.767 -19.176 1.00 0.00 H new ATOM 560 N PRO A 36 -10.806 -7.506 -4.821 1.00 0.00 N ATOM 561 CA PRO A 36 -10.658 -7.398 -6.273 1.00 0.00 C ATOM 562 C PRO A 36 -10.166 -6.019 -6.702 1.00 0.00 C ATOM 563 O PRO A 36 -10.885 -5.027 -6.569 1.00 0.00 O ATOM 564 CB PRO A 36 -12.074 -7.646 -6.797 1.00 0.00 C ATOM 565 CG PRO A 36 -12.725 -8.480 -5.751 1.00 0.00 C ATOM 566 CD PRO A 36 -12.120 -8.054 -4.442 1.00 0.00 C ATOM 0 HA PRO A 36 -9.919 -8.099 -6.660 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.610 -6.709 -6.946 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.056 -8.160 -7.758 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.805 -8.330 -5.749 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.551 -9.540 -5.934 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -12.736 -7.306 -3.942 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -12.019 -8.895 -3.756 1.00 0.00 H new ATOM 574 N ASN A 37 -8.911 -5.975 -7.158 1.00 0.00 N ATOM 575 CA ASN A 37 -8.294 -4.759 -7.700 1.00 0.00 C ATOM 576 C ASN A 37 -7.931 -3.754 -6.606 1.00 0.00 C ATOM 577 O ASN A 37 -7.370 -2.696 -6.895 1.00 0.00 O ATOM 578 CB ASN A 37 -9.212 -4.089 -8.732 1.00 0.00 C ATOM 579 CG ASN A 37 -9.384 -4.911 -9.996 1.00 0.00 C ATOM 580 OD1 ASN A 37 -10.274 -5.758 -10.088 1.00 0.00 O ATOM 581 ND2 ASN A 37 -8.548 -4.652 -10.990 1.00 0.00 N ATOM 0 H ASN A 37 -8.291 -6.785 -7.162 1.00 0.00 H new ATOM 0 HA ASN A 37 -7.371 -5.072 -8.188 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -10.190 -3.916 -8.282 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -8.804 -3.113 -8.993 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.628 -5.161 -11.870 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.824 -3.943 -10.876 1.00 0.00 H new ATOM 588 N LEU A 38 -8.220 -4.086 -5.357 1.00 0.00 N ATOM 589 CA LEU A 38 -7.988 -3.160 -4.258 1.00 0.00 C ATOM 590 C LEU A 38 -7.033 -3.733 -3.221 1.00 0.00 C ATOM 591 O LEU A 38 -7.302 -4.765 -2.599 1.00 0.00 O ATOM 592 CB LEU A 38 -9.308 -2.773 -3.589 1.00 0.00 C ATOM 593 CG LEU A 38 -10.148 -1.759 -4.363 1.00 0.00 C ATOM 594 CD1 LEU A 38 -11.548 -1.660 -3.774 1.00 0.00 C ATOM 595 CD2 LEU A 38 -9.471 -0.395 -4.349 1.00 0.00 C ATOM 0 H LEU A 38 -8.614 -4.985 -5.079 1.00 0.00 H new ATOM 0 HA LEU A 38 -7.525 -2.270 -4.684 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -9.901 -3.675 -3.439 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -9.092 -2.366 -2.601 1.00 0.00 H new ATOM 0 HG LEU A 38 -10.233 -2.098 -5.395 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -12.130 -0.932 -4.340 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -12.035 -2.634 -3.827 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -11.483 -1.343 -2.733 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -10.080 0.319 -4.904 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -9.360 -0.054 -3.320 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -8.488 -0.472 -4.813 1.00 0.00 H new ATOM 607 N GLN A 39 -5.925 -3.041 -3.032 1.00 0.00 N ATOM 608 CA GLN A 39 -4.936 -3.434 -2.044 1.00 0.00 C ATOM 609 C GLN A 39 -5.213 -2.723 -0.725 1.00 0.00 C ATOM 610 O GLN A 39 -5.199 -1.497 -0.660 1.00 0.00 O ATOM 611 CB GLN A 39 -3.527 -3.093 -2.537 1.00 0.00 C ATOM 612 CG GLN A 39 -3.088 -3.866 -3.777 1.00 0.00 C ATOM 613 CD GLN A 39 -2.433 -5.203 -3.458 1.00 0.00 C ATOM 614 OE1 GLN A 39 -1.561 -5.668 -4.195 1.00 0.00 O ATOM 615 NE2 GLN A 39 -2.833 -5.831 -2.364 1.00 0.00 N ATOM 0 H GLN A 39 -5.686 -2.198 -3.554 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.000 -4.511 -1.891 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -3.480 -2.026 -2.754 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.817 -3.287 -1.733 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -3.955 -4.038 -4.414 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -2.389 -3.255 -4.348 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.557 -5.419 -1.775 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.417 -6.727 -2.109 1.00 0.00 H new ATOM 624 N LYS A 40 -5.477 -3.490 0.317 1.00 0.00 N ATOM 625 CA LYS A 40 -5.761 -2.912 1.621 1.00 0.00 C ATOM 626 C LYS A 40 -4.461 -2.655 2.381 1.00 0.00 C ATOM 627 O LYS A 40 -3.692 -3.578 2.656 1.00 0.00 O ATOM 628 CB LYS A 40 -6.697 -3.830 2.424 1.00 0.00 C ATOM 629 CG LYS A 40 -6.129 -5.217 2.690 1.00 0.00 C ATOM 630 CD LYS A 40 -7.140 -6.118 3.379 1.00 0.00 C ATOM 631 CE LYS A 40 -6.490 -7.410 3.848 1.00 0.00 C ATOM 632 NZ LYS A 40 -7.485 -8.393 4.353 1.00 0.00 N ATOM 0 H LYS A 40 -5.501 -4.509 0.288 1.00 0.00 H new ATOM 0 HA LYS A 40 -6.267 -1.957 1.479 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.925 -3.354 3.377 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -7.639 -3.932 1.885 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.821 -5.670 1.748 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.236 -5.132 3.310 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -7.576 -5.596 4.231 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.956 -6.346 2.693 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.932 -7.853 3.023 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.771 -7.187 4.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.994 -9.257 4.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -8.001 -7.983 5.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.156 -8.628 3.594 1.00 0.00 H new ATOM 646 N VAL A 41 -4.201 -1.396 2.694 1.00 0.00 N ATOM 647 CA VAL A 41 -2.991 -1.024 3.417 1.00 0.00 C ATOM 648 C VAL A 41 -3.334 -0.184 4.638 1.00 0.00 C ATOM 649 O VAL A 41 -4.365 0.487 4.668 1.00 0.00 O ATOM 650 CB VAL A 41 -1.995 -0.244 2.526 1.00 0.00 C ATOM 651 CG1 VAL A 41 -1.531 -1.100 1.358 1.00 0.00 C ATOM 652 CG2 VAL A 41 -2.610 1.052 2.024 1.00 0.00 C ATOM 0 H VAL A 41 -4.811 -0.612 2.460 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.514 -1.953 3.729 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.127 0.006 3.136 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.832 -0.531 0.745 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.037 -1.995 1.736 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.391 -1.388 0.754 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.888 1.580 1.401 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.501 0.829 1.438 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.882 1.678 2.873 1.00 0.00 H new ATOM 662 N ARG A 42 -2.476 -0.234 5.646 1.00 0.00 N ATOM 663 CA ARG A 42 -2.695 0.516 6.875 1.00 0.00 C ATOM 664 C ARG A 42 -2.063 1.902 6.777 1.00 0.00 C ATOM 665 O ARG A 42 -0.868 2.033 6.495 1.00 0.00 O ATOM 666 CB ARG A 42 -2.105 -0.227 8.083 1.00 0.00 C ATOM 667 CG ARG A 42 -2.664 -1.626 8.288 1.00 0.00 C ATOM 668 CD ARG A 42 -2.105 -2.268 9.551 1.00 0.00 C ATOM 669 NE ARG A 42 -2.557 -3.652 9.719 1.00 0.00 N ATOM 670 CZ ARG A 42 -2.470 -4.332 10.862 1.00 0.00 C ATOM 671 NH1 ARG A 42 -1.978 -3.748 11.953 1.00 0.00 N ATOM 672 NH2 ARG A 42 -2.884 -5.594 10.911 1.00 0.00 N ATOM 0 H ARG A 42 -1.619 -0.787 5.637 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.771 0.619 7.013 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -1.024 -0.294 7.961 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.289 0.361 8.982 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.751 -1.579 8.352 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -2.422 -2.246 7.425 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.016 -2.246 9.516 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.408 -1.682 10.418 1.00 0.00 H new ATOM 0 HE ARG A 42 -2.963 -4.124 8.911 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -1.666 -2.777 11.915 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -1.913 -4.271 12.826 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.266 -6.038 10.076 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -2.819 -6.118 11.783 1.00 0.00 H new ATOM 686 N VAL A 43 -2.865 2.932 6.993 1.00 0.00 N ATOM 687 CA VAL A 43 -2.363 4.295 7.026 1.00 0.00 C ATOM 688 C VAL A 43 -2.401 4.829 8.453 1.00 0.00 C ATOM 689 O VAL A 43 -3.174 4.344 9.286 1.00 0.00 O ATOM 690 CB VAL A 43 -3.161 5.239 6.093 1.00 0.00 C ATOM 691 CG1 VAL A 43 -3.107 4.743 4.656 1.00 0.00 C ATOM 692 CG2 VAL A 43 -4.603 5.385 6.556 1.00 0.00 C ATOM 0 H VAL A 43 -3.870 2.849 7.149 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.335 4.270 6.665 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.696 6.224 6.137 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.673 5.420 4.016 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.070 4.710 4.321 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.539 3.744 4.600 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.136 6.054 5.880 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -5.086 4.408 6.555 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.621 5.798 7.565 1.00 0.00 H new ATOM 702 N VAL A 44 -1.562 5.808 8.740 1.00 0.00 N ATOM 703 CA VAL A 44 -1.494 6.372 10.079 1.00 0.00 C ATOM 704 C VAL A 44 -2.164 7.745 10.123 1.00 0.00 C ATOM 705 O VAL A 44 -1.970 8.576 9.230 1.00 0.00 O ATOM 706 CB VAL A 44 -0.030 6.469 10.584 1.00 0.00 C ATOM 707 CG1 VAL A 44 0.803 7.367 9.681 1.00 0.00 C ATOM 708 CG2 VAL A 44 0.018 6.967 12.020 1.00 0.00 C ATOM 0 H VAL A 44 -0.920 6.229 8.068 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.033 5.698 10.745 1.00 0.00 H new ATOM 0 HB VAL A 44 0.397 5.467 10.554 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.824 7.416 10.059 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.810 6.960 8.670 1.00 0.00 H new ATOM 0 HG13 VAL A 44 0.373 8.368 9.667 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.055 7.026 12.350 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.438 7.955 12.078 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -0.529 6.277 12.663 1.00 0.00 H new ATOM 718 N LEU A 45 -2.981 7.957 11.144 1.00 0.00 N ATOM 719 CA LEU A 45 -3.648 9.226 11.353 1.00 0.00 C ATOM 720 C LEU A 45 -2.886 10.052 12.382 1.00 0.00 C ATOM 721 O LEU A 45 -2.296 9.498 13.311 1.00 0.00 O ATOM 722 CB LEU A 45 -5.086 8.992 11.825 1.00 0.00 C ATOM 723 CG LEU A 45 -5.989 8.262 10.828 1.00 0.00 C ATOM 724 CD1 LEU A 45 -7.371 8.044 11.417 1.00 0.00 C ATOM 725 CD2 LEU A 45 -6.085 9.046 9.528 1.00 0.00 C ATOM 0 H LEU A 45 -3.198 7.252 11.849 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.672 9.773 10.410 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.058 8.420 12.752 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.536 9.957 12.059 1.00 0.00 H new ATOM 0 HG LEU A 45 -5.549 7.288 10.616 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.997 7.524 10.692 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -7.290 7.444 12.323 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -7.820 9.008 11.659 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.731 8.514 8.829 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.502 10.033 9.728 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.091 9.154 9.094 1.00 0.00 H new ATOM 737 N PRO A 46 -2.897 11.389 12.241 1.00 0.00 N ATOM 738 CA PRO A 46 -2.187 12.297 13.155 1.00 0.00 C ATOM 739 C PRO A 46 -2.720 12.229 14.587 1.00 0.00 C ATOM 740 O PRO A 46 -2.085 12.716 15.523 1.00 0.00 O ATOM 741 CB PRO A 46 -2.438 13.686 12.555 1.00 0.00 C ATOM 742 CG PRO A 46 -3.652 13.525 11.712 1.00 0.00 C ATOM 743 CD PRO A 46 -3.598 12.125 11.174 1.00 0.00 C ATOM 0 HA PRO A 46 -1.131 12.038 13.236 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.595 14.431 13.335 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -1.587 14.020 11.962 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -4.558 13.684 12.297 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -3.664 14.254 10.902 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -4.595 11.723 10.994 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -3.059 12.076 10.228 1.00 0.00 H new ATOM 751 N ASP A 47 -3.886 11.614 14.752 1.00 0.00 N ATOM 752 CA ASP A 47 -4.489 11.451 16.070 1.00 0.00 C ATOM 753 C ASP A 47 -3.952 10.202 16.760 1.00 0.00 C ATOM 754 O ASP A 47 -4.363 9.869 17.871 1.00 0.00 O ATOM 755 CB ASP A 47 -6.016 11.381 15.967 1.00 0.00 C ATOM 756 CG ASP A 47 -6.625 12.697 15.523 1.00 0.00 C ATOM 757 OD1 ASP A 47 -6.734 13.619 16.357 1.00 0.00 O ATOM 758 OD2 ASP A 47 -6.987 12.822 14.335 1.00 0.00 O ATOM 0 H ASP A 47 -4.434 11.219 13.987 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.222 12.322 16.669 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.295 10.598 15.262 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.431 11.100 16.935 1.00 0.00 H new ATOM 763 N GLY A 48 -3.032 9.514 16.093 1.00 0.00 N ATOM 764 CA GLY A 48 -2.412 8.339 16.676 1.00 0.00 C ATOM 765 C GLY A 48 -3.148 7.064 16.327 1.00 0.00 C ATOM 766 O GLY A 48 -2.853 5.997 16.868 1.00 0.00 O ATOM 0 H GLY A 48 -2.704 9.750 15.156 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -1.381 8.266 16.330 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.377 8.450 17.760 1.00 0.00 H new ATOM 770 N THR A 49 -4.103 7.169 15.417 1.00 0.00 N ATOM 771 CA THR A 49 -4.916 6.034 15.034 1.00 0.00 C ATOM 772 C THR A 49 -4.383 5.391 13.759 1.00 0.00 C ATOM 773 O THR A 49 -3.754 6.050 12.931 1.00 0.00 O ATOM 774 CB THR A 49 -6.376 6.461 14.810 1.00 0.00 C ATOM 775 OG1 THR A 49 -6.743 7.456 15.778 1.00 0.00 O ATOM 776 CG2 THR A 49 -7.323 5.278 14.925 1.00 0.00 C ATOM 0 H THR A 49 -4.332 8.035 14.930 1.00 0.00 H new ATOM 0 HA THR A 49 -4.873 5.309 15.847 1.00 0.00 H new ATOM 0 HB THR A 49 -6.456 6.870 13.803 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.673 7.727 15.632 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.347 5.614 14.761 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.063 4.530 14.176 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.239 4.840 15.920 1.00 0.00 H new ATOM 784 N ILE A 50 -4.631 4.105 13.627 1.00 0.00 N ATOM 785 CA ILE A 50 -4.238 3.347 12.449 1.00 0.00 C ATOM 786 C ILE A 50 -5.488 2.851 11.733 1.00 0.00 C ATOM 787 O ILE A 50 -6.386 2.279 12.354 1.00 0.00 O ATOM 788 CB ILE A 50 -3.333 2.131 12.799 1.00 0.00 C ATOM 789 CG1 ILE A 50 -2.004 2.577 13.423 1.00 0.00 C ATOM 790 CG2 ILE A 50 -3.065 1.280 11.564 1.00 0.00 C ATOM 791 CD1 ILE A 50 -2.088 2.918 14.898 1.00 0.00 C ATOM 0 H ILE A 50 -5.113 3.550 14.334 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.660 4.013 11.808 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.870 1.531 13.533 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.269 1.784 13.287 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -1.637 3.449 12.881 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -2.430 0.436 11.834 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -4.010 0.910 11.165 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -2.563 1.884 10.808 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.105 3.223 15.257 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.797 3.733 15.043 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -2.423 2.043 15.455 1.00 0.00 H new ATOM 803 N LYS A 51 -5.558 3.081 10.433 1.00 0.00 N ATOM 804 CA LYS A 51 -6.711 2.663 9.656 1.00 0.00 C ATOM 805 C LYS A 51 -6.275 2.037 8.344 1.00 0.00 C ATOM 806 O LYS A 51 -5.462 2.595 7.618 1.00 0.00 O ATOM 807 CB LYS A 51 -7.629 3.856 9.391 1.00 0.00 C ATOM 808 CG LYS A 51 -8.850 3.536 8.538 1.00 0.00 C ATOM 809 CD LYS A 51 -9.684 4.782 8.282 1.00 0.00 C ATOM 810 CE LYS A 51 -10.893 4.493 7.404 1.00 0.00 C ATOM 811 NZ LYS A 51 -11.839 3.535 8.043 1.00 0.00 N ATOM 0 H LYS A 51 -4.832 3.554 9.895 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.259 1.915 10.229 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.965 4.259 10.346 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.053 4.639 8.899 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.531 3.107 7.588 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.460 2.784 9.039 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.018 5.195 9.234 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.064 5.541 7.805 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.414 5.426 7.188 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.558 4.087 6.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.707 3.472 7.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.395 2.596 8.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.076 3.867 9.000 1.00 0.00 H new ATOM 825 N ARG A 52 -6.807 0.866 8.058 1.00 0.00 N ATOM 826 CA ARG A 52 -6.547 0.212 6.787 1.00 0.00 C ATOM 827 C ARG A 52 -7.608 0.604 5.771 1.00 0.00 C ATOM 828 O ARG A 52 -8.806 0.551 6.058 1.00 0.00 O ATOM 829 CB ARG A 52 -6.484 -1.312 6.932 1.00 0.00 C ATOM 830 CG ARG A 52 -7.429 -1.884 7.972 1.00 0.00 C ATOM 831 CD ARG A 52 -7.598 -3.379 7.780 1.00 0.00 C ATOM 832 NE ARG A 52 -7.676 -4.102 9.047 1.00 0.00 N ATOM 833 CZ ARG A 52 -8.406 -5.201 9.231 1.00 0.00 C ATOM 834 NH1 ARG A 52 -9.289 -5.571 8.313 1.00 0.00 N ATOM 835 NH2 ARG A 52 -8.290 -5.896 10.355 1.00 0.00 N ATOM 0 H ARG A 52 -7.421 0.347 8.686 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.571 0.547 6.435 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -6.708 -1.766 5.967 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -5.464 -1.598 7.189 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -7.043 -1.682 8.971 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -8.399 -1.391 7.899 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -8.503 -3.568 7.202 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -6.761 -3.764 7.197 1.00 0.00 H new ATOM 0 HE ARG A 52 -7.140 -3.744 9.837 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -9.409 -5.014 7.467 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -9.848 -6.412 8.453 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -7.641 -5.589 11.080 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -8.850 -6.737 10.494 1.00 0.00 H new ATOM 849 N MET A 53 -7.162 1.015 4.596 1.00 0.00 N ATOM 850 CA MET A 53 -8.062 1.484 3.554 1.00 0.00 C ATOM 851 C MET A 53 -7.762 0.775 2.239 1.00 0.00 C ATOM 852 O MET A 53 -6.659 0.258 2.042 1.00 0.00 O ATOM 853 CB MET A 53 -7.918 3.000 3.375 1.00 0.00 C ATOM 854 CG MET A 53 -8.208 3.795 4.640 1.00 0.00 C ATOM 855 SD MET A 53 -7.893 5.566 4.458 1.00 0.00 S ATOM 856 CE MET A 53 -9.145 6.024 3.270 1.00 0.00 C ATOM 0 H MET A 53 -6.175 1.034 4.338 1.00 0.00 H new ATOM 0 HA MET A 53 -9.086 1.258 3.851 1.00 0.00 H new ATOM 0 HB2 MET A 53 -6.905 3.223 3.040 1.00 0.00 H new ATOM 0 HB3 MET A 53 -8.594 3.330 2.586 1.00 0.00 H new ATOM 0 HG2 MET A 53 -9.250 3.645 4.924 1.00 0.00 H new ATOM 0 HG3 MET A 53 -7.596 3.406 5.454 1.00 0.00 H new ATOM 0 HE1 MET A 53 -9.267 7.107 3.269 1.00 0.00 H new ATOM 0 HE2 MET A 53 -8.843 5.692 2.277 1.00 0.00 H new ATOM 0 HE3 MET A 53 -10.091 5.553 3.538 1.00 0.00 H new ATOM 866 N ARG A 54 -8.747 0.743 1.354 1.00 0.00 N ATOM 867 CA ARG A 54 -8.586 0.125 0.050 1.00 0.00 C ATOM 868 C ARG A 54 -7.912 1.089 -0.917 1.00 0.00 C ATOM 869 O ARG A 54 -8.505 2.078 -1.364 1.00 0.00 O ATOM 870 CB ARG A 54 -9.945 -0.324 -0.484 1.00 0.00 C ATOM 871 CG ARG A 54 -10.521 -1.513 0.270 1.00 0.00 C ATOM 872 CD ARG A 54 -12.038 -1.550 0.184 1.00 0.00 C ATOM 873 NE ARG A 54 -12.644 -0.477 0.969 1.00 0.00 N ATOM 874 CZ ARG A 54 -13.899 -0.487 1.419 1.00 0.00 C ATOM 875 NH1 ARG A 54 -14.705 -1.511 1.150 1.00 0.00 N ATOM 876 NH2 ARG A 54 -14.348 0.538 2.135 1.00 0.00 N ATOM 0 H ARG A 54 -9.672 1.141 1.519 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.946 -0.752 0.149 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.645 0.509 -0.425 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.847 -0.583 -1.538 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -10.110 -2.437 -0.138 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.217 -1.463 1.315 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -12.347 -1.460 -0.857 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.401 -2.514 0.542 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.067 0.335 1.188 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -14.364 -2.296 0.596 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -15.664 -1.511 1.498 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -13.734 1.327 2.338 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.307 0.536 2.482 1.00 0.00 H new ATOM 890 N VAL A 55 -6.662 0.800 -1.219 1.00 0.00 N ATOM 891 CA VAL A 55 -5.864 1.649 -2.084 1.00 0.00 C ATOM 892 C VAL A 55 -5.484 0.906 -3.358 1.00 0.00 C ATOM 893 O VAL A 55 -5.140 -0.273 -3.321 1.00 0.00 O ATOM 894 CB VAL A 55 -4.584 2.132 -1.364 1.00 0.00 C ATOM 895 CG1 VAL A 55 -3.785 3.075 -2.249 1.00 0.00 C ATOM 896 CG2 VAL A 55 -4.934 2.810 -0.048 1.00 0.00 C ATOM 0 H VAL A 55 -6.172 -0.025 -0.874 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.468 2.519 -2.342 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.967 1.259 -1.152 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.890 3.400 -1.719 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.497 2.558 -3.165 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.394 3.944 -2.499 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.020 3.143 0.444 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.576 3.669 -0.241 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.457 2.104 0.597 1.00 0.00 H new ATOM 906 N CYS A 56 -5.566 1.590 -4.489 1.00 0.00 N ATOM 907 CA CYS A 56 -5.185 0.987 -5.756 1.00 0.00 C ATOM 908 C CYS A 56 -3.670 1.046 -5.931 1.00 0.00 C ATOM 909 O CYS A 56 -3.007 1.925 -5.371 1.00 0.00 O ATOM 910 CB CYS A 56 -5.883 1.684 -6.929 1.00 0.00 C ATOM 911 SG CYS A 56 -5.415 3.412 -7.157 1.00 0.00 S ATOM 0 H CYS A 56 -5.890 2.555 -4.555 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.501 -0.056 -5.746 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.661 1.137 -7.845 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.961 1.629 -6.778 1.00 0.00 H new ATOM 0 HG CYS A 56 -5.009 3.905 -6.025 1.00 0.00 H new ATOM 917 N THR A 57 -3.132 0.114 -6.706 1.00 0.00 N ATOM 918 CA THR A 57 -1.694 0.009 -6.914 1.00 0.00 C ATOM 919 C THR A 57 -1.119 1.290 -7.526 1.00 0.00 C ATOM 920 O THR A 57 0.026 1.653 -7.263 1.00 0.00 O ATOM 921 CB THR A 57 -1.374 -1.182 -7.829 1.00 0.00 C ATOM 922 OG1 THR A 57 -2.385 -2.187 -7.675 1.00 0.00 O ATOM 923 CG2 THR A 57 -0.017 -1.775 -7.489 1.00 0.00 C ATOM 0 H THR A 57 -3.677 -0.588 -7.206 1.00 0.00 H new ATOM 0 HA THR A 57 -1.232 -0.143 -5.938 1.00 0.00 H new ATOM 0 HB THR A 57 -1.351 -0.831 -8.861 1.00 0.00 H new ATOM 0 HG1 THR A 57 -2.183 -2.947 -8.260 1.00 0.00 H new ATOM 0 HG21 THR A 57 0.188 -2.617 -8.150 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.755 -1.016 -7.618 1.00 0.00 H new ATOM 0 HG23 THR A 57 -0.019 -2.118 -6.454 1.00 0.00 H new ATOM 931 N SER A 58 -1.924 1.982 -8.322 1.00 0.00 N ATOM 932 CA SER A 58 -1.495 3.229 -8.943 1.00 0.00 C ATOM 933 C SER A 58 -1.165 4.278 -7.881 1.00 0.00 C ATOM 934 O SER A 58 -0.165 4.991 -7.982 1.00 0.00 O ATOM 935 CB SER A 58 -2.587 3.734 -9.880 1.00 0.00 C ATOM 936 OG SER A 58 -2.953 2.726 -10.807 1.00 0.00 O ATOM 0 H SER A 58 -2.877 1.701 -8.553 1.00 0.00 H new ATOM 0 HA SER A 58 -0.589 3.044 -9.520 1.00 0.00 H new ATOM 0 HB2 SER A 58 -3.459 4.037 -9.301 1.00 0.00 H new ATOM 0 HB3 SER A 58 -2.236 4.617 -10.414 1.00 0.00 H new ATOM 0 HG SER A 58 -3.656 3.066 -11.399 1.00 0.00 H new ATOM 942 N CYS A 59 -2.007 4.355 -6.857 1.00 0.00 N ATOM 943 CA CYS A 59 -1.770 5.246 -5.734 1.00 0.00 C ATOM 944 C CYS A 59 -0.584 4.753 -4.905 1.00 0.00 C ATOM 945 O CYS A 59 0.193 5.549 -4.382 1.00 0.00 O ATOM 946 CB CYS A 59 -3.027 5.332 -4.867 1.00 0.00 C ATOM 947 SG CYS A 59 -4.443 6.092 -5.692 1.00 0.00 S ATOM 0 H CYS A 59 -2.864 3.807 -6.784 1.00 0.00 H new ATOM 0 HA CYS A 59 -1.534 6.240 -6.114 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.303 4.328 -4.546 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.796 5.902 -3.967 1.00 0.00 H new ATOM 0 HG CYS A 59 -4.819 5.344 -6.687 1.00 0.00 H new ATOM 953 N LEU A 60 -0.457 3.432 -4.812 1.00 0.00 N ATOM 954 CA LEU A 60 0.630 2.803 -4.069 1.00 0.00 C ATOM 955 C LEU A 60 1.989 3.132 -4.685 1.00 0.00 C ATOM 956 O LEU A 60 2.918 3.531 -3.983 1.00 0.00 O ATOM 957 CB LEU A 60 0.430 1.285 -4.026 1.00 0.00 C ATOM 958 CG LEU A 60 -0.749 0.804 -3.176 1.00 0.00 C ATOM 959 CD1 LEU A 60 -0.866 -0.708 -3.250 1.00 0.00 C ATOM 960 CD2 LEU A 60 -0.585 1.255 -1.732 1.00 0.00 C ATOM 0 H LEU A 60 -1.101 2.771 -5.247 1.00 0.00 H new ATOM 0 HA LEU A 60 0.614 3.199 -3.054 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.293 0.924 -5.045 1.00 0.00 H new ATOM 0 HB3 LEU A 60 1.342 0.826 -3.645 1.00 0.00 H new ATOM 0 HG LEU A 60 -1.665 1.245 -3.571 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.708 -1.038 -2.641 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.026 -1.010 -4.285 1.00 0.00 H new ATOM 0 HD13 LEU A 60 0.052 -1.163 -2.877 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.432 0.904 -1.143 1.00 0.00 H new ATOM 0 HD22 LEU A 60 0.337 0.841 -1.324 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.542 2.343 -1.693 1.00 0.00 H new ATOM 972 N LYS A 61 2.090 2.965 -5.997 1.00 0.00 N ATOM 973 CA LYS A 61 3.345 3.199 -6.710 1.00 0.00 C ATOM 974 C LYS A 61 3.731 4.675 -6.695 1.00 0.00 C ATOM 975 O LYS A 61 4.911 5.012 -6.595 1.00 0.00 O ATOM 976 CB LYS A 61 3.242 2.716 -8.160 1.00 0.00 C ATOM 977 CG LYS A 61 3.009 1.221 -8.301 1.00 0.00 C ATOM 978 CD LYS A 61 4.191 0.406 -7.798 1.00 0.00 C ATOM 979 CE LYS A 61 5.460 0.696 -8.589 1.00 0.00 C ATOM 980 NZ LYS A 61 6.560 -0.242 -8.249 1.00 0.00 N ATOM 0 H LYS A 61 1.317 2.668 -6.593 1.00 0.00 H new ATOM 0 HA LYS A 61 4.119 2.632 -6.193 1.00 0.00 H new ATOM 0 HB2 LYS A 61 2.427 3.248 -8.652 1.00 0.00 H new ATOM 0 HB3 LYS A 61 4.159 2.981 -8.686 1.00 0.00 H new ATOM 0 HG2 LYS A 61 2.114 0.940 -7.746 1.00 0.00 H new ATOM 0 HG3 LYS A 61 2.823 0.981 -9.348 1.00 0.00 H new ATOM 0 HD2 LYS A 61 4.362 0.627 -6.744 1.00 0.00 H new ATOM 0 HD3 LYS A 61 3.955 -0.656 -7.867 1.00 0.00 H new ATOM 0 HE2 LYS A 61 5.245 0.629 -9.655 1.00 0.00 H new ATOM 0 HE3 LYS A 61 5.783 1.718 -8.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.403 -0.007 -8.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 6.785 -0.161 -7.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 6.263 -1.216 -8.461 1.00 0.00 H new ATOM 994 N SER A 62 2.736 5.553 -6.797 1.00 0.00 N ATOM 995 CA SER A 62 2.992 6.988 -6.856 1.00 0.00 C ATOM 996 C SER A 62 3.281 7.557 -5.465 1.00 0.00 C ATOM 997 O SER A 62 4.073 8.488 -5.317 1.00 0.00 O ATOM 998 CB SER A 62 1.801 7.703 -7.498 1.00 0.00 C ATOM 999 OG SER A 62 1.507 7.138 -8.768 1.00 0.00 O ATOM 0 H SER A 62 1.750 5.297 -6.840 1.00 0.00 H new ATOM 0 HA SER A 62 3.877 7.155 -7.469 1.00 0.00 H new ATOM 0 HB2 SER A 62 0.929 7.625 -6.848 1.00 0.00 H new ATOM 0 HB3 SER A 62 2.023 8.764 -7.608 1.00 0.00 H new ATOM 0 HG SER A 62 0.908 6.371 -8.654 1.00 0.00 H new ATOM 1005 N GLY A 63 2.665 6.971 -4.447 1.00 0.00 N ATOM 1006 CA GLY A 63 2.911 7.403 -3.086 1.00 0.00 C ATOM 1007 C GLY A 63 2.246 8.725 -2.753 1.00 0.00 C ATOM 1008 O GLY A 63 2.889 9.635 -2.232 1.00 0.00 O ATOM 0 H GLY A 63 1.999 6.204 -4.540 1.00 0.00 H new ATOM 0 HA2 GLY A 63 2.551 6.638 -2.398 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.986 7.494 -2.928 1.00 0.00 H new ATOM 1012 N LYS A 64 0.961 8.843 -3.066 1.00 0.00 N ATOM 1013 CA LYS A 64 0.197 10.024 -2.683 1.00 0.00 C ATOM 1014 C LYS A 64 -0.440 9.790 -1.317 1.00 0.00 C ATOM 1015 O LYS A 64 -0.750 10.729 -0.585 1.00 0.00 O ATOM 1016 CB LYS A 64 -0.869 10.349 -3.745 1.00 0.00 C ATOM 1017 CG LYS A 64 -1.576 11.692 -3.540 1.00 0.00 C ATOM 1018 CD LYS A 64 -2.780 11.578 -2.609 1.00 0.00 C ATOM 1019 CE LYS A 64 -3.287 12.942 -2.163 1.00 0.00 C ATOM 1020 NZ LYS A 64 -3.725 13.786 -3.303 1.00 0.00 N ATOM 0 H LYS A 64 0.429 8.141 -3.580 1.00 0.00 H new ATOM 0 HA LYS A 64 0.866 10.882 -2.618 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -0.398 10.346 -4.728 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -1.616 9.555 -3.747 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -0.869 12.413 -3.129 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -1.902 12.079 -4.505 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -3.582 11.042 -3.117 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -2.507 10.989 -1.734 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -4.120 12.809 -1.473 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -2.498 13.458 -1.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -4.108 14.683 -2.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -2.913 13.980 -3.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -4.461 13.287 -3.842 1.00 0.00 H new ATOM 1034 N VAL A 65 -0.602 8.521 -0.972 1.00 0.00 N ATOM 1035 CA VAL A 65 -1.210 8.143 0.290 1.00 0.00 C ATOM 1036 C VAL A 65 -0.299 8.493 1.461 1.00 0.00 C ATOM 1037 O VAL A 65 0.926 8.473 1.335 1.00 0.00 O ATOM 1038 CB VAL A 65 -1.542 6.636 0.328 1.00 0.00 C ATOM 1039 CG1 VAL A 65 -2.551 6.284 -0.754 1.00 0.00 C ATOM 1040 CG2 VAL A 65 -0.284 5.793 0.175 1.00 0.00 C ATOM 0 H VAL A 65 -0.318 7.733 -1.554 1.00 0.00 H new ATOM 0 HA VAL A 65 -2.139 8.706 0.379 1.00 0.00 H new ATOM 0 HB VAL A 65 -1.982 6.414 1.300 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -2.773 5.218 -0.712 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -3.468 6.852 -0.595 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -2.137 6.530 -1.732 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -0.548 4.736 0.205 1.00 0.00 H new ATOM 0 HG22 VAL A 65 0.193 6.020 -0.778 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.406 6.018 0.988 1.00 0.00 H new ATOM 1050 N LYS A 66 -0.908 8.825 2.593 1.00 0.00 N ATOM 1051 CA LYS A 66 -0.161 9.149 3.801 1.00 0.00 C ATOM 1052 C LYS A 66 0.647 7.946 4.266 1.00 0.00 C ATOM 1053 O LYS A 66 1.854 8.056 4.488 1.00 0.00 O ATOM 1054 CB LYS A 66 -1.116 9.645 4.892 1.00 0.00 C ATOM 1055 CG LYS A 66 -1.707 11.009 4.564 1.00 0.00 C ATOM 1056 CD LYS A 66 -2.840 11.401 5.498 1.00 0.00 C ATOM 1057 CE LYS A 66 -3.327 12.809 5.187 1.00 0.00 C ATOM 1058 NZ LYS A 66 -4.597 13.140 5.881 1.00 0.00 N ATOM 0 H LYS A 66 -1.921 8.877 2.699 1.00 0.00 H new ATOM 0 HA LYS A 66 0.543 9.951 3.582 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -1.923 8.923 5.022 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -0.583 9.701 5.841 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -0.921 11.763 4.617 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -2.074 11.003 3.538 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -3.664 10.695 5.396 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -2.501 11.348 6.533 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -2.560 13.527 5.478 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -3.468 12.911 4.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -4.885 14.109 5.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -5.338 12.473 5.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -4.459 13.070 6.909 1.00 0.00 H new ATOM 1072 N LYS A 67 -0.033 6.804 4.394 1.00 0.00 N ATOM 1073 CA LYS A 67 0.618 5.510 4.622 1.00 0.00 C ATOM 1074 C LYS A 67 1.300 5.431 5.992 1.00 0.00 C ATOM 1075 O LYS A 67 1.693 6.441 6.571 1.00 0.00 O ATOM 1076 CB LYS A 67 1.644 5.256 3.504 1.00 0.00 C ATOM 1077 CG LYS A 67 2.294 3.881 3.521 1.00 0.00 C ATOM 1078 CD LYS A 67 3.484 3.840 2.575 1.00 0.00 C ATOM 1079 CE LYS A 67 4.110 2.457 2.493 1.00 0.00 C ATOM 1080 NZ LYS A 67 5.434 2.493 1.807 1.00 0.00 N ATOM 0 H LYS A 67 -1.050 6.750 4.343 1.00 0.00 H new ATOM 0 HA LYS A 67 -0.154 4.741 4.608 1.00 0.00 H new ATOM 0 HB2 LYS A 67 1.151 5.395 2.542 1.00 0.00 H new ATOM 0 HB3 LYS A 67 2.427 6.011 3.573 1.00 0.00 H new ATOM 0 HG2 LYS A 67 2.618 3.639 4.533 1.00 0.00 H new ATOM 0 HG3 LYS A 67 1.565 3.125 3.230 1.00 0.00 H new ATOM 0 HD2 LYS A 67 3.165 4.151 1.580 1.00 0.00 H new ATOM 0 HD3 LYS A 67 4.235 4.557 2.908 1.00 0.00 H new ATOM 0 HE2 LYS A 67 4.231 2.052 3.498 1.00 0.00 H new ATOM 0 HE3 LYS A 67 3.440 1.785 1.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 5.832 1.533 1.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 5.314 2.857 0.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 6.081 3.115 2.333 1.00 0.00 H new ATOM 1094 N TYR A 68 1.412 4.227 6.527 1.00 0.00 N ATOM 1095 CA TYR A 68 2.210 4.015 7.719 1.00 0.00 C ATOM 1096 C TYR A 68 3.601 3.530 7.321 1.00 0.00 C ATOM 1097 O TYR A 68 3.829 2.333 7.202 1.00 0.00 O ATOM 1098 CB TYR A 68 1.538 3.019 8.674 1.00 0.00 C ATOM 1099 CG TYR A 68 2.373 2.694 9.897 1.00 0.00 C ATOM 1100 CD1 TYR A 68 2.669 3.670 10.843 1.00 0.00 C ATOM 1101 CD2 TYR A 68 2.881 1.415 10.093 1.00 0.00 C ATOM 1102 CE1 TYR A 68 3.443 3.377 11.950 1.00 0.00 C ATOM 1103 CE2 TYR A 68 3.659 1.117 11.195 1.00 0.00 C ATOM 1104 CZ TYR A 68 3.939 2.099 12.120 1.00 0.00 C ATOM 1105 OH TYR A 68 4.722 1.804 13.213 1.00 0.00 O ATOM 0 H TYR A 68 0.964 3.389 6.157 1.00 0.00 H new ATOM 0 HA TYR A 68 2.298 4.962 8.251 1.00 0.00 H new ATOM 0 HB2 TYR A 68 0.580 3.427 8.996 1.00 0.00 H new ATOM 0 HB3 TYR A 68 1.326 2.097 8.133 1.00 0.00 H new ATOM 0 HD1 TYR A 68 2.288 4.672 10.710 1.00 0.00 H new ATOM 0 HD2 TYR A 68 2.664 0.641 9.372 1.00 0.00 H new ATOM 0 HE1 TYR A 68 3.659 4.144 12.679 1.00 0.00 H new ATOM 0 HE2 TYR A 68 4.046 0.118 11.331 1.00 0.00 H new ATOM 0 HH TYR A 68 4.987 0.861 13.181 1.00 0.00 H new