USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=13 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 176:sc= 0.0154 USER MOD Set 1.2: A 56 CYS SG : rot 180:sc= 0.299 USER MOD Set 1.3: A 59 CYS SG : rot 81:sc= 0.247 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 CYS SG : rot -21:sc= 0.0115 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 39 GLN : amide:sc= -2.06! K(o=-2.1!,f=-0.094) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 MET CE :methyl 159:sc= -0.158 (180deg=-0.788) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ -170:sc= -0.0128 (180deg=-0.136) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -163:sc= -0.0631 (180deg=-0.381) USER MOD Single : A 66 LYS NZ :NH3+ 169:sc=-0.00653 (180deg=-0.108) 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 -16.185 -0.131 -7.342 1.00 0.00 N ATOM 109 CA LYS A 8 -15.014 -0.747 -6.727 1.00 0.00 C ATOM 110 C LYS A 8 -13.754 0.063 -7.024 1.00 0.00 C ATOM 111 O LYS A 8 -12.885 -0.372 -7.779 1.00 0.00 O ATOM 112 CB LYS A 8 -14.851 -2.186 -7.223 1.00 0.00 C ATOM 113 CG LYS A 8 -16.027 -3.087 -6.878 1.00 0.00 C ATOM 114 CD LYS A 8 -15.900 -4.450 -7.544 1.00 0.00 C ATOM 115 CE LYS A 8 -17.025 -5.382 -7.125 1.00 0.00 C ATOM 116 NZ LYS A 8 -16.992 -6.668 -7.872 1.00 0.00 N ATOM 0 HA LYS A 8 -15.162 -0.761 -5.647 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.718 -2.175 -8.305 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.942 -2.608 -6.794 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -16.085 -3.213 -5.797 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -16.956 -2.612 -7.194 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -15.911 -4.329 -8.627 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.940 -4.896 -7.282 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -16.951 -5.582 -6.056 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -17.984 -4.891 -7.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -17.776 -7.274 -7.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -17.089 -6.481 -8.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -16.088 -7.150 -7.693 1.00 0.00 H new ATOM 130 N ARG A 9 -13.676 1.251 -6.442 1.00 0.00 N ATOM 131 CA ARG A 9 -12.552 2.143 -6.669 1.00 0.00 C ATOM 132 C ARG A 9 -11.835 2.491 -5.363 1.00 0.00 C ATOM 133 O ARG A 9 -12.314 2.162 -4.275 1.00 0.00 O ATOM 134 CB ARG A 9 -13.041 3.405 -7.394 1.00 0.00 C ATOM 135 CG ARG A 9 -14.276 4.054 -6.776 1.00 0.00 C ATOM 136 CD ARG A 9 -13.926 4.898 -5.563 1.00 0.00 C ATOM 137 NE ARG A 9 -15.079 5.620 -5.028 1.00 0.00 N ATOM 138 CZ ARG A 9 -15.113 6.162 -3.812 1.00 0.00 C ATOM 139 NH1 ARG A 9 -14.072 6.039 -3.001 1.00 0.00 N ATOM 140 NH2 ARG A 9 -16.186 6.825 -3.402 1.00 0.00 N ATOM 0 H ARG A 9 -14.383 1.620 -5.806 1.00 0.00 H new ATOM 0 HA ARG A 9 -11.822 1.633 -7.298 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.232 4.136 -7.410 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.261 3.150 -8.431 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.770 4.677 -7.521 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.986 3.280 -6.487 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.512 4.256 -4.786 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.149 5.612 -5.834 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.904 5.714 -5.620 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.244 5.529 -3.308 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.099 6.455 -2.070 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -16.992 6.922 -4.019 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.205 7.238 -2.469 1.00 0.00 H new ATOM 154 N CYS A 10 -10.684 3.151 -5.489 1.00 0.00 N ATOM 155 CA CYS A 10 -9.877 3.552 -4.339 1.00 0.00 C ATOM 156 C CYS A 10 -10.660 4.486 -3.422 1.00 0.00 C ATOM 157 O CYS A 10 -11.387 5.364 -3.891 1.00 0.00 O ATOM 158 CB CYS A 10 -8.597 4.253 -4.818 1.00 0.00 C ATOM 159 SG CYS A 10 -7.444 4.715 -3.502 1.00 0.00 S ATOM 0 H CYS A 10 -10.286 3.422 -6.389 1.00 0.00 H new ATOM 0 HA CYS A 10 -9.615 2.656 -3.777 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.081 3.597 -5.519 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.876 5.151 -5.369 1.00 0.00 H new ATOM 0 HG CYS A 10 -6.364 5.214 -4.026 1.00 0.00 H new ATOM 165 N GLU A 11 -10.488 4.311 -2.116 1.00 0.00 N ATOM 166 CA GLU A 11 -11.181 5.145 -1.138 1.00 0.00 C ATOM 167 C GLU A 11 -10.566 6.541 -1.074 1.00 0.00 C ATOM 168 O GLU A 11 -11.102 7.438 -0.423 1.00 0.00 O ATOM 169 CB GLU A 11 -11.150 4.494 0.249 1.00 0.00 C ATOM 170 CG GLU A 11 -11.866 3.154 0.311 1.00 0.00 C ATOM 171 CD GLU A 11 -11.984 2.608 1.723 1.00 0.00 C ATOM 172 OE1 GLU A 11 -12.895 3.039 2.455 1.00 0.00 O ATOM 173 OE2 GLU A 11 -11.195 1.712 2.093 1.00 0.00 O ATOM 0 H GLU A 11 -9.877 3.602 -1.710 1.00 0.00 H new ATOM 0 HA GLU A 11 -12.219 5.239 -1.458 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -10.112 4.356 0.553 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -11.605 5.173 0.970 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -12.863 3.261 -0.115 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.331 2.434 -0.307 1.00 0.00 H new ATOM 180 N VAL A 12 -9.443 6.722 -1.753 1.00 0.00 N ATOM 181 CA VAL A 12 -8.751 8.001 -1.754 1.00 0.00 C ATOM 182 C VAL A 12 -8.826 8.675 -3.126 1.00 0.00 C ATOM 183 O VAL A 12 -9.552 9.652 -3.307 1.00 0.00 O ATOM 184 CB VAL A 12 -7.269 7.833 -1.363 1.00 0.00 C ATOM 185 CG1 VAL A 12 -6.572 9.185 -1.272 1.00 0.00 C ATOM 186 CG2 VAL A 12 -7.133 7.076 -0.049 1.00 0.00 C ATOM 0 H VAL A 12 -8.991 5.998 -2.311 1.00 0.00 H new ATOM 0 HA VAL A 12 -9.251 8.630 -1.017 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.784 7.249 -2.146 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.528 9.038 -0.995 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.624 9.687 -2.238 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -7.065 9.798 -0.518 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.078 6.972 0.203 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.642 7.626 0.742 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.581 6.088 -0.150 1.00 0.00 H new ATOM 196 N CYS A 13 -8.087 8.131 -4.086 1.00 0.00 N ATOM 197 CA CYS A 13 -7.943 8.748 -5.405 1.00 0.00 C ATOM 198 C CYS A 13 -9.255 8.736 -6.189 1.00 0.00 C ATOM 199 O CYS A 13 -9.544 9.666 -6.946 1.00 0.00 O ATOM 200 CB CYS A 13 -6.853 8.024 -6.196 1.00 0.00 C ATOM 201 SG CYS A 13 -6.581 8.662 -7.867 1.00 0.00 S ATOM 0 H CYS A 13 -7.573 7.257 -3.977 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.661 9.790 -5.256 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.917 8.088 -5.641 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.113 6.968 -6.263 1.00 0.00 H new ATOM 0 HG CYS A 13 -7.632 9.320 -8.257 1.00 0.00 H new ATOM 207 N GLY A 14 -10.041 7.682 -6.014 1.00 0.00 N ATOM 208 CA GLY A 14 -11.288 7.566 -6.742 1.00 0.00 C ATOM 209 C GLY A 14 -11.162 6.670 -7.959 1.00 0.00 C ATOM 210 O GLY A 14 -12.162 6.232 -8.516 1.00 0.00 O ATOM 0 H GLY A 14 -9.838 6.907 -5.382 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -12.057 7.169 -6.080 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -11.617 8.557 -7.055 1.00 0.00 H new ATOM 214 N LYS A 15 -9.928 6.398 -8.370 1.00 0.00 N ATOM 215 CA LYS A 15 -9.680 5.513 -9.501 1.00 0.00 C ATOM 216 C LYS A 15 -9.717 4.056 -9.062 1.00 0.00 C ATOM 217 O LYS A 15 -9.432 3.740 -7.904 1.00 0.00 O ATOM 218 CB LYS A 15 -8.329 5.820 -10.147 1.00 0.00 C ATOM 219 CG LYS A 15 -8.272 7.168 -10.837 1.00 0.00 C ATOM 220 CD LYS A 15 -6.928 7.385 -11.504 1.00 0.00 C ATOM 221 CE LYS A 15 -6.882 8.701 -12.262 1.00 0.00 C ATOM 222 NZ LYS A 15 -5.578 8.905 -12.939 1.00 0.00 N ATOM 0 H LYS A 15 -9.086 6.777 -7.937 1.00 0.00 H new ATOM 0 HA LYS A 15 -10.468 5.683 -10.235 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.554 5.781 -9.382 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.099 5.041 -10.873 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.065 7.232 -11.582 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.452 7.960 -10.110 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.141 7.372 -10.750 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.725 6.563 -12.190 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.682 8.722 -13.002 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.065 9.524 -11.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.588 9.814 -13.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.816 8.911 -12.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.414 8.133 -13.617 1.00 0.00 H new ATOM 236 N ALA A 16 -10.072 3.178 -9.986 1.00 0.00 N ATOM 237 CA ALA A 16 -10.148 1.759 -9.697 1.00 0.00 C ATOM 238 C ALA A 16 -8.867 1.046 -10.121 1.00 0.00 C ATOM 239 O ALA A 16 -8.246 1.406 -11.122 1.00 0.00 O ATOM 240 CB ALA A 16 -11.358 1.151 -10.390 1.00 0.00 C ATOM 0 H ALA A 16 -10.313 3.426 -10.946 1.00 0.00 H new ATOM 0 HA ALA A 16 -10.259 1.630 -8.620 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -11.407 0.085 -10.168 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.265 1.639 -10.033 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.270 1.293 -11.467 1.00 0.00 H new ATOM 246 N PRO A 17 -8.447 0.033 -9.352 1.00 0.00 N ATOM 247 CA PRO A 17 -7.256 -0.756 -9.653 1.00 0.00 C ATOM 248 C PRO A 17 -7.554 -1.928 -10.591 1.00 0.00 C ATOM 249 O PRO A 17 -8.633 -2.519 -10.540 1.00 0.00 O ATOM 250 CB PRO A 17 -6.843 -1.254 -8.270 1.00 0.00 C ATOM 251 CG PRO A 17 -8.134 -1.436 -7.547 1.00 0.00 C ATOM 252 CD PRO A 17 -9.096 -0.418 -8.106 1.00 0.00 C ATOM 0 HA PRO A 17 -6.487 -0.183 -10.171 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.286 -2.189 -8.333 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.200 -0.534 -7.763 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -8.516 -2.447 -7.688 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.000 -1.293 -6.475 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -10.074 -0.857 -8.301 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -9.250 0.409 -7.413 1.00 0.00 H new ATOM 260 N ARG A 18 -6.599 -2.258 -11.449 1.00 0.00 N ATOM 261 CA ARG A 18 -6.768 -3.373 -12.376 1.00 0.00 C ATOM 262 C ARG A 18 -5.923 -4.568 -11.960 1.00 0.00 C ATOM 263 O ARG A 18 -6.128 -5.679 -12.448 1.00 0.00 O ATOM 264 CB ARG A 18 -6.393 -2.960 -13.798 1.00 0.00 C ATOM 265 CG ARG A 18 -7.297 -1.894 -14.392 1.00 0.00 C ATOM 266 CD ARG A 18 -6.955 -1.644 -15.853 1.00 0.00 C ATOM 267 NE ARG A 18 -7.135 -2.848 -16.668 1.00 0.00 N ATOM 268 CZ ARG A 18 -6.439 -3.114 -17.776 1.00 0.00 C ATOM 269 NH1 ARG A 18 -5.501 -2.274 -18.197 1.00 0.00 N ATOM 270 NH2 ARG A 18 -6.679 -4.219 -18.465 1.00 0.00 N ATOM 0 H ARG A 18 -5.704 -1.775 -11.524 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.820 -3.658 -12.350 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.367 -2.593 -13.800 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.418 -3.841 -14.439 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.338 -2.205 -14.306 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.194 -0.968 -13.827 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.585 -0.844 -16.242 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.923 -1.303 -15.931 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.836 -3.526 -16.370 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.309 -1.420 -17.673 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.973 -2.483 -19.044 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.398 -4.871 -18.150 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.145 -4.419 -19.311 1.00 0.00 H new ATOM 560 N PRO A 36 -10.482 -7.236 -4.042 1.00 0.00 N ATOM 561 CA PRO A 36 -10.399 -7.450 -5.491 1.00 0.00 C ATOM 562 C PRO A 36 -9.647 -6.315 -6.182 1.00 0.00 C ATOM 563 O PRO A 36 -10.189 -5.220 -6.354 1.00 0.00 O ATOM 564 CB PRO A 36 -11.865 -7.481 -5.941 1.00 0.00 C ATOM 565 CG PRO A 36 -12.638 -7.799 -4.708 1.00 0.00 C ATOM 566 CD PRO A 36 -11.878 -7.170 -3.577 1.00 0.00 C ATOM 0 HA PRO A 36 -9.855 -8.360 -5.744 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.169 -6.523 -6.362 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.025 -8.234 -6.713 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.651 -7.401 -4.768 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.726 -8.876 -4.569 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -12.196 -6.143 -3.398 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -12.019 -7.714 -2.643 1.00 0.00 H new ATOM 574 N ASN A 37 -8.382 -6.580 -6.525 1.00 0.00 N ATOM 575 CA ASN A 37 -7.491 -5.601 -7.168 1.00 0.00 C ATOM 576 C ASN A 37 -7.052 -4.509 -6.187 1.00 0.00 C ATOM 577 O ASN A 37 -5.894 -4.087 -6.194 1.00 0.00 O ATOM 578 CB ASN A 37 -8.138 -4.973 -8.410 1.00 0.00 C ATOM 579 CG ASN A 37 -8.382 -5.979 -9.519 1.00 0.00 C ATOM 580 OD1 ASN A 37 -7.660 -6.968 -9.653 1.00 0.00 O ATOM 581 ND2 ASN A 37 -9.392 -5.723 -10.335 1.00 0.00 N ATOM 0 H ASN A 37 -7.942 -7.486 -6.364 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.604 -6.148 -7.489 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -9.085 -4.514 -8.127 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.496 -4.175 -8.784 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -9.596 -6.356 -11.109 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.967 -4.893 -10.190 1.00 0.00 H new ATOM 588 N LEU A 38 -7.977 -4.049 -5.355 1.00 0.00 N ATOM 589 CA LEU A 38 -7.670 -3.068 -4.323 1.00 0.00 C ATOM 590 C LEU A 38 -6.829 -3.695 -3.221 1.00 0.00 C ATOM 591 O LEU A 38 -7.141 -4.780 -2.730 1.00 0.00 O ATOM 592 CB LEU A 38 -8.958 -2.508 -3.712 1.00 0.00 C ATOM 593 CG LEU A 38 -9.680 -1.444 -4.538 1.00 0.00 C ATOM 594 CD1 LEU A 38 -11.114 -1.285 -4.066 1.00 0.00 C ATOM 595 CD2 LEU A 38 -8.946 -0.117 -4.436 1.00 0.00 C ATOM 0 H LEU A 38 -8.954 -4.343 -5.376 1.00 0.00 H new ATOM 0 HA LEU A 38 -7.109 -2.258 -4.789 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -9.646 -3.336 -3.540 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -8.720 -2.084 -2.737 1.00 0.00 H new ATOM 0 HG LEU A 38 -9.692 -1.763 -5.580 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -11.612 -0.523 -4.666 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -11.640 -2.234 -4.174 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -11.121 -0.984 -3.018 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -9.469 0.634 -5.028 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -8.912 0.201 -3.394 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -7.930 -0.233 -4.813 1.00 0.00 H new ATOM 607 N GLN A 39 -5.769 -3.022 -2.824 1.00 0.00 N ATOM 608 CA GLN A 39 -4.965 -3.495 -1.720 1.00 0.00 C ATOM 609 C GLN A 39 -5.250 -2.679 -0.472 1.00 0.00 C ATOM 610 O GLN A 39 -5.272 -1.450 -0.511 1.00 0.00 O ATOM 611 CB GLN A 39 -3.483 -3.439 -2.060 1.00 0.00 C ATOM 612 CG GLN A 39 -3.071 -4.415 -3.150 1.00 0.00 C ATOM 613 CD GLN A 39 -1.569 -4.516 -3.281 1.00 0.00 C ATOM 614 OE1 GLN A 39 -1.038 -4.790 -4.355 1.00 0.00 O ATOM 615 NE2 GLN A 39 -0.872 -4.285 -2.180 1.00 0.00 N ATOM 0 H GLN A 39 -5.447 -2.152 -3.247 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.230 -4.535 -1.529 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -3.229 -2.427 -2.375 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.904 -3.647 -1.160 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -3.483 -5.400 -2.929 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -3.497 -4.097 -4.101 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.354 -4.061 -1.309 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.147 -4.331 -2.202 1.00 0.00 H new ATOM 624 N LYS A 40 -5.481 -3.366 0.631 1.00 0.00 N ATOM 625 CA LYS A 40 -5.750 -2.701 1.892 1.00 0.00 C ATOM 626 C LYS A 40 -4.461 -2.496 2.675 1.00 0.00 C ATOM 627 O LYS A 40 -3.859 -3.450 3.162 1.00 0.00 O ATOM 628 CB LYS A 40 -6.769 -3.505 2.708 1.00 0.00 C ATOM 629 CG LYS A 40 -6.572 -5.015 2.626 1.00 0.00 C ATOM 630 CD LYS A 40 -7.634 -5.766 3.413 1.00 0.00 C ATOM 631 CE LYS A 40 -7.407 -5.659 4.913 1.00 0.00 C ATOM 632 NZ LYS A 40 -8.535 -6.238 5.691 1.00 0.00 N ATOM 0 H LYS A 40 -5.488 -4.385 0.679 1.00 0.00 H new ATOM 0 HA LYS A 40 -6.176 -1.719 1.686 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.709 -3.197 3.752 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -7.773 -3.260 2.361 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.602 -5.329 1.583 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.585 -5.274 3.009 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.618 -5.369 3.165 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.630 -6.816 3.119 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.483 -6.173 5.177 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -7.278 -4.612 5.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.339 -6.144 6.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -9.413 -5.731 5.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.642 -7.244 5.450 1.00 0.00 H new ATOM 646 N VAL A 41 -4.040 -1.248 2.777 1.00 0.00 N ATOM 647 CA VAL A 41 -2.807 -0.911 3.475 1.00 0.00 C ATOM 648 C VAL A 41 -3.101 -0.043 4.688 1.00 0.00 C ATOM 649 O VAL A 41 -4.128 0.633 4.741 1.00 0.00 O ATOM 650 CB VAL A 41 -1.797 -0.190 2.553 1.00 0.00 C ATOM 651 CG1 VAL A 41 -1.389 -1.095 1.399 1.00 0.00 C ATOM 652 CG2 VAL A 41 -2.371 1.120 2.036 1.00 0.00 C ATOM 0 H VAL A 41 -4.534 -0.447 2.385 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.357 -1.849 3.798 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.907 0.043 3.138 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.678 -0.572 0.760 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.926 -2.000 1.792 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.271 -1.363 0.817 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.641 1.607 1.390 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.281 0.920 1.470 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.604 1.773 2.878 1.00 0.00 H new ATOM 662 N ARG A 42 -2.200 -0.062 5.656 1.00 0.00 N ATOM 663 CA ARG A 42 -2.398 0.676 6.893 1.00 0.00 C ATOM 664 C ARG A 42 -1.865 2.093 6.761 1.00 0.00 C ATOM 665 O ARG A 42 -0.722 2.296 6.348 1.00 0.00 O ATOM 666 CB ARG A 42 -1.700 -0.026 8.059 1.00 0.00 C ATOM 667 CG ARG A 42 -2.124 -1.473 8.241 1.00 0.00 C ATOM 668 CD ARG A 42 -1.557 -2.070 9.520 1.00 0.00 C ATOM 669 NE ARG A 42 -0.093 -2.077 9.545 1.00 0.00 N ATOM 670 CZ ARG A 42 0.625 -2.280 10.650 1.00 0.00 C ATOM 671 NH1 ARG A 42 0.015 -2.474 11.814 1.00 0.00 N ATOM 672 NH2 ARG A 42 1.950 -2.293 10.589 1.00 0.00 N ATOM 0 H ARG A 42 -1.323 -0.581 5.609 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.469 0.715 7.092 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -0.622 0.011 7.901 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.906 0.522 8.978 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.212 -1.533 8.263 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -1.789 -2.060 7.386 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.927 -1.504 10.375 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -1.922 -3.091 9.632 1.00 0.00 H new ATOM 0 HE ARG A 42 0.405 -1.918 8.669 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -1.004 -2.468 11.863 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.565 -2.629 12.659 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.421 -2.148 9.696 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.498 -2.448 11.435 1.00 0.00 H new ATOM 686 N VAL A 43 -2.702 3.064 7.098 1.00 0.00 N ATOM 687 CA VAL A 43 -2.310 4.465 7.067 1.00 0.00 C ATOM 688 C VAL A 43 -2.544 5.117 8.426 1.00 0.00 C ATOM 689 O VAL A 43 -3.400 4.675 9.198 1.00 0.00 O ATOM 690 CB VAL A 43 -3.078 5.261 5.984 1.00 0.00 C ATOM 691 CG1 VAL A 43 -2.764 4.724 4.597 1.00 0.00 C ATOM 692 CG2 VAL A 43 -4.580 5.235 6.240 1.00 0.00 C ATOM 0 H VAL A 43 -3.664 2.905 7.398 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.248 4.489 6.821 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.746 6.298 6.037 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.314 5.298 3.851 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.694 4.812 4.406 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.058 3.676 4.537 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.091 5.803 5.463 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.933 4.204 6.228 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.791 5.680 7.212 1.00 0.00 H new ATOM 702 N VAL A 44 -1.769 6.154 8.719 1.00 0.00 N ATOM 703 CA VAL A 44 -1.927 6.897 9.962 1.00 0.00 C ATOM 704 C VAL A 44 -3.033 7.938 9.832 1.00 0.00 C ATOM 705 O VAL A 44 -3.029 8.755 8.908 1.00 0.00 O ATOM 706 CB VAL A 44 -0.615 7.602 10.378 1.00 0.00 C ATOM 707 CG1 VAL A 44 -0.815 8.428 11.640 1.00 0.00 C ATOM 708 CG2 VAL A 44 0.495 6.587 10.584 1.00 0.00 C ATOM 0 H VAL A 44 -1.025 6.499 8.113 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.193 6.173 10.733 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.327 8.276 9.571 1.00 0.00 H new ATOM 0 HG11 VAL A 44 0.123 8.913 11.910 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.577 9.187 11.461 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -1.135 7.777 12.454 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.410 7.103 10.876 1.00 0.00 H new ATOM 0 HG22 VAL A 44 0.207 5.887 11.368 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.666 6.042 9.656 1.00 0.00 H new ATOM 718 N LEU A 45 -3.985 7.898 10.751 1.00 0.00 N ATOM 719 CA LEU A 45 -5.053 8.881 10.787 1.00 0.00 C ATOM 720 C LEU A 45 -4.735 9.973 11.799 1.00 0.00 C ATOM 721 O LEU A 45 -4.170 9.693 12.858 1.00 0.00 O ATOM 722 CB LEU A 45 -6.372 8.202 11.164 1.00 0.00 C ATOM 723 CG LEU A 45 -6.918 7.216 10.134 1.00 0.00 C ATOM 724 CD1 LEU A 45 -8.206 6.583 10.635 1.00 0.00 C ATOM 725 CD2 LEU A 45 -7.145 7.907 8.796 1.00 0.00 C ATOM 0 H LEU A 45 -4.038 7.191 11.485 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.145 9.331 9.798 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -6.233 7.675 12.108 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -7.122 8.974 11.337 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.180 6.427 9.989 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -8.582 5.883 9.889 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.012 6.051 11.566 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.950 7.361 10.810 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -7.534 7.187 8.076 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -7.862 8.718 8.922 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -6.201 8.311 8.431 1.00 0.00 H new ATOM 737 N PRO A 46 -5.111 11.229 11.495 1.00 0.00 N ATOM 738 CA PRO A 46 -4.938 12.361 12.418 1.00 0.00 C ATOM 739 C PRO A 46 -5.800 12.203 13.670 1.00 0.00 C ATOM 740 O PRO A 46 -5.677 12.963 14.632 1.00 0.00 O ATOM 741 CB PRO A 46 -5.397 13.579 11.600 1.00 0.00 C ATOM 742 CG PRO A 46 -5.393 13.121 10.180 1.00 0.00 C ATOM 743 CD PRO A 46 -5.709 11.654 10.222 1.00 0.00 C ATOM 0 HA PRO A 46 -3.911 12.446 12.774 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -6.391 13.906 11.905 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -4.725 14.425 11.743 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -6.133 13.664 9.592 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -4.424 13.299 9.715 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.783 11.471 10.199 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.276 11.123 9.374 1.00 0.00 H new ATOM 751 N ASP A 47 -6.676 11.203 13.639 1.00 0.00 N ATOM 752 CA ASP A 47 -7.520 10.866 14.780 1.00 0.00 C ATOM 753 C ASP A 47 -6.728 10.079 15.815 1.00 0.00 C ATOM 754 O ASP A 47 -7.243 9.741 16.882 1.00 0.00 O ATOM 755 CB ASP A 47 -8.724 10.030 14.331 1.00 0.00 C ATOM 756 CG ASP A 47 -9.654 10.775 13.397 1.00 0.00 C ATOM 757 OD1 ASP A 47 -10.445 11.610 13.884 1.00 0.00 O ATOM 758 OD2 ASP A 47 -9.617 10.508 12.176 1.00 0.00 O ATOM 0 H ASP A 47 -6.820 10.606 12.825 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.871 11.798 15.223 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.367 9.128 13.834 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -9.283 9.709 15.210 1.00 0.00 H new ATOM 763 N GLY A 48 -5.480 9.773 15.489 1.00 0.00 N ATOM 764 CA GLY A 48 -4.657 8.981 16.378 1.00 0.00 C ATOM 765 C GLY A 48 -5.000 7.514 16.283 1.00 0.00 C ATOM 766 O GLY A 48 -5.013 6.798 17.284 1.00 0.00 O ATOM 0 H GLY A 48 -5.023 10.060 14.623 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -3.606 9.127 16.130 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -4.793 9.323 17.404 1.00 0.00 H new ATOM 770 N THR A 49 -5.301 7.069 15.076 1.00 0.00 N ATOM 771 CA THR A 49 -5.699 5.695 14.846 1.00 0.00 C ATOM 772 C THR A 49 -5.073 5.178 13.555 1.00 0.00 C ATOM 773 O THR A 49 -4.730 5.963 12.670 1.00 0.00 O ATOM 774 CB THR A 49 -7.232 5.579 14.750 1.00 0.00 C ATOM 775 OG1 THR A 49 -7.850 6.466 15.696 1.00 0.00 O ATOM 776 CG2 THR A 49 -7.695 4.155 15.021 1.00 0.00 C ATOM 0 H THR A 49 -5.276 7.646 14.235 1.00 0.00 H new ATOM 0 HA THR A 49 -5.351 5.096 15.688 1.00 0.00 H new ATOM 0 HB THR A 49 -7.526 5.853 13.737 1.00 0.00 H new ATOM 0 HG1 THR A 49 -8.825 6.388 15.629 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.781 4.105 14.946 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.249 3.482 14.289 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.386 3.857 16.023 1.00 0.00 H new ATOM 784 N ILE A 50 -4.920 3.870 13.456 1.00 0.00 N ATOM 785 CA ILE A 50 -4.377 3.251 12.257 1.00 0.00 C ATOM 786 C ILE A 50 -5.484 2.515 11.515 1.00 0.00 C ATOM 787 O ILE A 50 -6.138 1.634 12.078 1.00 0.00 O ATOM 788 CB ILE A 50 -3.231 2.264 12.590 1.00 0.00 C ATOM 789 CG1 ILE A 50 -2.127 2.973 13.383 1.00 0.00 C ATOM 790 CG2 ILE A 50 -2.663 1.651 11.318 1.00 0.00 C ATOM 791 CD1 ILE A 50 -1.517 4.158 12.661 1.00 0.00 C ATOM 0 H ILE A 50 -5.165 3.211 14.195 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.967 4.042 11.629 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.638 1.461 13.205 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.537 3.311 14.335 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -1.340 2.255 13.612 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -1.859 0.961 11.574 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -3.450 1.112 10.791 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -2.272 2.441 10.677 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -0.745 4.606 13.286 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -1.076 3.824 11.722 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -2.292 4.897 12.455 1.00 0.00 H new ATOM 803 N LYS A 51 -5.712 2.886 10.266 1.00 0.00 N ATOM 804 CA LYS A 51 -6.764 2.265 9.484 1.00 0.00 C ATOM 805 C LYS A 51 -6.210 1.670 8.201 1.00 0.00 C ATOM 806 O LYS A 51 -5.359 2.263 7.541 1.00 0.00 O ATOM 807 CB LYS A 51 -7.873 3.272 9.160 1.00 0.00 C ATOM 808 CG LYS A 51 -9.037 2.664 8.384 1.00 0.00 C ATOM 809 CD LYS A 51 -10.120 3.685 8.061 1.00 0.00 C ATOM 810 CE LYS A 51 -10.784 4.225 9.318 1.00 0.00 C ATOM 811 NZ LYS A 51 -11.950 5.087 8.995 1.00 0.00 N ATOM 0 H LYS A 51 -5.186 3.609 9.776 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.189 1.460 10.084 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.249 3.698 10.090 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.450 4.093 8.581 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.664 2.230 7.457 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.471 1.850 8.965 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.684 4.510 7.498 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.873 3.225 7.422 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.108 3.394 9.944 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.058 4.796 9.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.378 5.437 9.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.636 5.893 8.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.654 4.535 8.464 1.00 0.00 H new ATOM 825 N ARG A 52 -6.690 0.482 7.871 1.00 0.00 N ATOM 826 CA ARG A 52 -6.357 -0.170 6.616 1.00 0.00 C ATOM 827 C ARG A 52 -7.400 0.182 5.562 1.00 0.00 C ATOM 828 O ARG A 52 -8.536 -0.295 5.611 1.00 0.00 O ATOM 829 CB ARG A 52 -6.261 -1.698 6.782 1.00 0.00 C ATOM 830 CG ARG A 52 -6.662 -2.208 8.159 1.00 0.00 C ATOM 831 CD ARG A 52 -8.160 -2.081 8.406 1.00 0.00 C ATOM 832 NE ARG A 52 -8.467 -2.056 9.834 1.00 0.00 N ATOM 833 CZ ARG A 52 -9.688 -1.893 10.341 1.00 0.00 C ATOM 834 NH1 ARG A 52 -10.736 -1.755 9.540 1.00 0.00 N ATOM 835 NH2 ARG A 52 -9.858 -1.862 11.655 1.00 0.00 N ATOM 0 H ARG A 52 -7.321 -0.056 8.465 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.379 0.189 6.294 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -6.895 -2.173 6.033 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -5.237 -2.010 6.577 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -6.366 -3.252 8.258 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -6.121 -1.650 8.923 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -8.531 -1.170 7.937 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -8.679 -2.916 7.936 1.00 0.00 H new ATOM 0 HE ARG A 52 -7.693 -2.171 10.488 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -10.610 -1.773 8.528 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -11.668 -1.631 9.936 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -9.055 -1.963 12.276 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -10.792 -1.737 12.046 1.00 0.00 H new ATOM 849 N MET A 53 -7.012 1.028 4.624 1.00 0.00 N ATOM 850 CA MET A 53 -7.934 1.510 3.607 1.00 0.00 C ATOM 851 C MET A 53 -7.721 0.776 2.292 1.00 0.00 C ATOM 852 O MET A 53 -6.654 0.213 2.051 1.00 0.00 O ATOM 853 CB MET A 53 -7.771 3.021 3.396 1.00 0.00 C ATOM 854 CG MET A 53 -8.078 3.844 4.639 1.00 0.00 C ATOM 855 SD MET A 53 -7.938 5.621 4.363 1.00 0.00 S ATOM 856 CE MET A 53 -9.231 5.877 3.149 1.00 0.00 C ATOM 0 H MET A 53 -6.064 1.396 4.544 1.00 0.00 H new ATOM 0 HA MET A 53 -8.948 1.313 3.956 1.00 0.00 H new ATOM 0 HB2 MET A 53 -6.749 3.227 3.077 1.00 0.00 H new ATOM 0 HB3 MET A 53 -8.428 3.340 2.587 1.00 0.00 H new ATOM 0 HG2 MET A 53 -9.087 3.614 4.980 1.00 0.00 H new ATOM 0 HG3 MET A 53 -7.397 3.552 5.438 1.00 0.00 H new ATOM 0 HE1 MET A 53 -9.527 6.926 3.148 1.00 0.00 H new ATOM 0 HE2 MET A 53 -8.861 5.604 2.161 1.00 0.00 H new ATOM 0 HE3 MET A 53 -10.092 5.257 3.398 1.00 0.00 H new ATOM 866 N ARG A 54 -8.746 0.789 1.447 1.00 0.00 N ATOM 867 CA ARG A 54 -8.671 0.149 0.143 1.00 0.00 C ATOM 868 C ARG A 54 -8.014 1.092 -0.856 1.00 0.00 C ATOM 869 O ARG A 54 -8.642 2.027 -1.360 1.00 0.00 O ATOM 870 CB ARG A 54 -10.069 -0.252 -0.331 1.00 0.00 C ATOM 871 CG ARG A 54 -10.712 -1.328 0.531 1.00 0.00 C ATOM 872 CD ARG A 54 -12.213 -1.426 0.296 1.00 0.00 C ATOM 873 NE ARG A 54 -12.913 -0.231 0.758 1.00 0.00 N ATOM 874 CZ ARG A 54 -14.234 -0.045 0.657 1.00 0.00 C ATOM 875 NH1 ARG A 54 -15.011 -0.992 0.145 1.00 0.00 N ATOM 876 NH2 ARG A 54 -14.777 1.091 1.086 1.00 0.00 N ATOM 0 H ARG A 54 -9.640 1.238 1.645 1.00 0.00 H new ATOM 0 HA ARG A 54 -8.066 -0.754 0.222 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.710 0.630 -0.337 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -10.008 -0.609 -1.359 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -10.248 -2.290 0.316 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.523 -1.111 1.582 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -12.406 -1.572 -0.767 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.606 -2.301 0.814 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.359 0.511 1.186 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -14.602 -1.870 -0.175 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -16.017 -0.842 0.072 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -14.187 1.818 1.491 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.784 1.236 1.010 1.00 0.00 H new ATOM 890 N VAL A 55 -6.741 0.846 -1.110 1.00 0.00 N ATOM 891 CA VAL A 55 -5.935 1.705 -1.966 1.00 0.00 C ATOM 892 C VAL A 55 -5.616 1.002 -3.286 1.00 0.00 C ATOM 893 O VAL A 55 -5.465 -0.220 -3.333 1.00 0.00 O ATOM 894 CB VAL A 55 -4.624 2.108 -1.247 1.00 0.00 C ATOM 895 CG1 VAL A 55 -3.783 3.036 -2.109 1.00 0.00 C ATOM 896 CG2 VAL A 55 -4.932 2.761 0.096 1.00 0.00 C ATOM 0 H VAL A 55 -6.235 0.046 -0.730 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.508 2.607 -2.182 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.046 1.200 -1.072 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.870 3.300 -1.576 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.526 2.533 -3.041 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.349 3.941 -2.329 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.000 3.038 0.588 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.537 3.653 -0.064 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.480 2.059 0.725 1.00 0.00 H new ATOM 906 N CYS A 56 -5.528 1.779 -4.356 1.00 0.00 N ATOM 907 CA CYS A 56 -5.269 1.227 -5.676 1.00 0.00 C ATOM 908 C CYS A 56 -3.773 1.221 -5.978 1.00 0.00 C ATOM 909 O CYS A 56 -3.004 1.972 -5.377 1.00 0.00 O ATOM 910 CB CYS A 56 -6.022 2.029 -6.740 1.00 0.00 C ATOM 911 SG CYS A 56 -5.622 3.791 -6.770 1.00 0.00 S ATOM 0 H CYS A 56 -5.632 2.793 -4.335 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.624 0.197 -5.693 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.805 1.603 -7.720 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -7.093 1.915 -6.573 1.00 0.00 H new ATOM 0 HG CYS A 56 -6.310 4.376 -7.705 1.00 0.00 H new ATOM 917 N THR A 57 -3.374 0.379 -6.926 1.00 0.00 N ATOM 918 CA THR A 57 -1.975 0.254 -7.323 1.00 0.00 C ATOM 919 C THR A 57 -1.399 1.588 -7.809 1.00 0.00 C ATOM 920 O THR A 57 -0.199 1.821 -7.702 1.00 0.00 O ATOM 921 CB THR A 57 -1.805 -0.827 -8.421 1.00 0.00 C ATOM 922 OG1 THR A 57 -0.440 -0.906 -8.850 1.00 0.00 O ATOM 923 CG2 THR A 57 -2.696 -0.539 -9.624 1.00 0.00 C ATOM 0 H THR A 57 -4.008 -0.234 -7.439 1.00 0.00 H new ATOM 0 HA THR A 57 -1.419 -0.051 -6.437 1.00 0.00 H new ATOM 0 HB THR A 57 -2.102 -1.781 -7.985 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.354 -1.595 -9.542 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.554 -1.315 -10.376 1.00 0.00 H new ATOM 0 HG22 THR A 57 -3.739 -0.526 -9.309 1.00 0.00 H new ATOM 0 HG23 THR A 57 -2.433 0.430 -10.048 1.00 0.00 H new ATOM 931 N SER A 58 -2.255 2.468 -8.323 1.00 0.00 N ATOM 932 CA SER A 58 -1.818 3.784 -8.776 1.00 0.00 C ATOM 933 C SER A 58 -1.236 4.582 -7.611 1.00 0.00 C ATOM 934 O SER A 58 -0.122 5.105 -7.692 1.00 0.00 O ATOM 935 CB SER A 58 -2.990 4.542 -9.410 1.00 0.00 C ATOM 936 OG SER A 58 -2.597 5.829 -9.854 1.00 0.00 O ATOM 0 H SER A 58 -3.254 2.293 -8.436 1.00 0.00 H new ATOM 0 HA SER A 58 -1.040 3.653 -9.528 1.00 0.00 H new ATOM 0 HB2 SER A 58 -3.382 3.970 -10.251 1.00 0.00 H new ATOM 0 HB3 SER A 58 -3.798 4.637 -8.685 1.00 0.00 H new ATOM 0 HG SER A 58 -3.366 6.286 -10.254 1.00 0.00 H new ATOM 942 N CYS A 59 -1.989 4.656 -6.520 1.00 0.00 N ATOM 943 CA CYS A 59 -1.543 5.350 -5.325 1.00 0.00 C ATOM 944 C CYS A 59 -0.333 4.646 -4.716 1.00 0.00 C ATOM 945 O CYS A 59 0.601 5.292 -4.236 1.00 0.00 O ATOM 946 CB CYS A 59 -2.687 5.413 -4.313 1.00 0.00 C ATOM 947 SG CYS A 59 -4.144 6.310 -4.895 1.00 0.00 S ATOM 0 H CYS A 59 -2.917 4.240 -6.442 1.00 0.00 H new ATOM 0 HA CYS A 59 -1.246 6.364 -5.594 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.981 4.397 -4.050 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.324 5.886 -3.400 1.00 0.00 H new ATOM 0 HG CYS A 59 -4.864 5.529 -5.644 1.00 0.00 H new ATOM 953 N LEU A 60 -0.357 3.321 -4.766 1.00 0.00 N ATOM 954 CA LEU A 60 0.716 2.498 -4.222 1.00 0.00 C ATOM 955 C LEU A 60 2.023 2.702 -4.984 1.00 0.00 C ATOM 956 O LEU A 60 3.086 2.821 -4.381 1.00 0.00 O ATOM 957 CB LEU A 60 0.308 1.024 -4.259 1.00 0.00 C ATOM 958 CG LEU A 60 -0.843 0.650 -3.323 1.00 0.00 C ATOM 959 CD1 LEU A 60 -1.212 -0.815 -3.490 1.00 0.00 C ATOM 960 CD2 LEU A 60 -0.468 0.946 -1.875 1.00 0.00 C ATOM 0 H LEU A 60 -1.119 2.787 -5.184 1.00 0.00 H new ATOM 0 HA LEU A 60 0.885 2.803 -3.189 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.025 0.766 -5.280 1.00 0.00 H new ATOM 0 HB3 LEU A 60 1.176 0.415 -4.005 1.00 0.00 H new ATOM 0 HG LEU A 60 -1.712 1.254 -3.585 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.032 -1.063 -2.816 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.520 -0.998 -4.519 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -0.348 -1.437 -3.254 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.297 0.675 -1.222 1.00 0.00 H new ATOM 0 HD22 LEU A 60 0.414 0.367 -1.602 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.252 2.009 -1.765 1.00 0.00 H new ATOM 972 N LYS A 61 1.932 2.749 -6.308 1.00 0.00 N ATOM 973 CA LYS A 61 3.109 2.909 -7.158 1.00 0.00 C ATOM 974 C LYS A 61 3.770 4.264 -6.920 1.00 0.00 C ATOM 975 O LYS A 61 4.990 4.354 -6.773 1.00 0.00 O ATOM 976 CB LYS A 61 2.718 2.767 -8.633 1.00 0.00 C ATOM 977 CG LYS A 61 3.897 2.826 -9.593 1.00 0.00 C ATOM 978 CD LYS A 61 3.443 2.832 -11.044 1.00 0.00 C ATOM 979 CE LYS A 61 2.735 1.539 -11.443 1.00 0.00 C ATOM 980 NZ LYS A 61 3.622 0.351 -11.327 1.00 0.00 N ATOM 0 H LYS A 61 1.052 2.678 -6.819 1.00 0.00 H new ATOM 0 HA LYS A 61 3.825 2.128 -6.902 1.00 0.00 H new ATOM 0 HB2 LYS A 61 2.197 1.819 -8.771 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.014 3.558 -8.890 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.485 3.722 -9.392 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.550 1.971 -9.420 1.00 0.00 H new ATOM 0 HD2 LYS A 61 2.771 3.675 -11.207 1.00 0.00 H new ATOM 0 HD3 LYS A 61 4.307 2.983 -11.691 1.00 0.00 H new ATOM 0 HE2 LYS A 61 1.858 1.398 -10.811 1.00 0.00 H new ATOM 0 HE3 LYS A 61 2.378 1.625 -12.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 3.160 -0.471 -11.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 4.522 0.541 -11.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 3.805 0.151 -10.323 1.00 0.00 H new ATOM 994 N SER A 62 2.955 5.310 -6.869 1.00 0.00 N ATOM 995 CA SER A 62 3.464 6.664 -6.680 1.00 0.00 C ATOM 996 C SER A 62 3.944 6.868 -5.245 1.00 0.00 C ATOM 997 O SER A 62 4.886 7.619 -5.000 1.00 0.00 O ATOM 998 CB SER A 62 2.376 7.682 -7.031 1.00 0.00 C ATOM 999 OG SER A 62 2.860 9.016 -6.954 1.00 0.00 O ATOM 0 H SER A 62 1.941 5.248 -6.956 1.00 0.00 H new ATOM 0 HA SER A 62 4.316 6.812 -7.344 1.00 0.00 H new ATOM 0 HB2 SER A 62 2.006 7.487 -8.037 1.00 0.00 H new ATOM 0 HB3 SER A 62 1.532 7.561 -6.352 1.00 0.00 H new ATOM 0 HG SER A 62 2.140 9.639 -7.186 1.00 0.00 H new ATOM 1005 N GLY A 63 3.298 6.191 -4.303 1.00 0.00 N ATOM 1006 CA GLY A 63 3.699 6.279 -2.911 1.00 0.00 C ATOM 1007 C GLY A 63 3.347 7.612 -2.279 1.00 0.00 C ATOM 1008 O GLY A 63 4.027 8.067 -1.358 1.00 0.00 O ATOM 0 H GLY A 63 2.500 5.580 -4.479 1.00 0.00 H new ATOM 0 HA2 GLY A 63 3.219 5.478 -2.349 1.00 0.00 H new ATOM 0 HA3 GLY A 63 4.775 6.120 -2.837 1.00 0.00 H new ATOM 1012 N LYS A 64 2.279 8.237 -2.763 1.00 0.00 N ATOM 1013 CA LYS A 64 1.842 9.526 -2.232 1.00 0.00 C ATOM 1014 C LYS A 64 0.720 9.348 -1.212 1.00 0.00 C ATOM 1015 O LYS A 64 -0.314 10.013 -1.271 1.00 0.00 O ATOM 1016 CB LYS A 64 1.432 10.486 -3.364 1.00 0.00 C ATOM 1017 CG LYS A 64 0.771 9.826 -4.568 1.00 0.00 C ATOM 1018 CD LYS A 64 -0.683 9.468 -4.319 1.00 0.00 C ATOM 1019 CE LYS A 64 -1.330 8.897 -5.573 1.00 0.00 C ATOM 1020 NZ LYS A 64 -1.301 9.858 -6.713 1.00 0.00 N ATOM 0 H LYS A 64 1.700 7.874 -3.520 1.00 0.00 H new ATOM 0 HA LYS A 64 2.687 9.978 -1.714 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.748 11.231 -2.957 1.00 0.00 H new ATOM 0 HB3 LYS A 64 2.319 11.020 -3.704 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.833 10.498 -5.424 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.323 8.923 -4.830 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -0.748 8.741 -3.509 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -1.229 10.355 -3.996 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -0.814 7.981 -5.860 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -2.363 8.626 -5.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -1.986 9.559 -7.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -1.550 10.809 -6.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -0.347 9.877 -7.127 1.00 0.00 H new ATOM 1034 N VAL A 65 0.947 8.448 -0.268 1.00 0.00 N ATOM 1035 CA VAL A 65 -0.008 8.188 0.799 1.00 0.00 C ATOM 1036 C VAL A 65 0.628 8.474 2.156 1.00 0.00 C ATOM 1037 O VAL A 65 1.806 8.826 2.229 1.00 0.00 O ATOM 1038 CB VAL A 65 -0.509 6.726 0.763 1.00 0.00 C ATOM 1039 CG1 VAL A 65 -1.315 6.465 -0.501 1.00 0.00 C ATOM 1040 CG2 VAL A 65 0.658 5.753 0.860 1.00 0.00 C ATOM 0 H VAL A 65 1.793 7.880 -0.219 1.00 0.00 H new ATOM 0 HA VAL A 65 -0.862 8.849 0.647 1.00 0.00 H new ATOM 0 HB VAL A 65 -1.159 6.570 1.624 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -1.658 5.430 -0.507 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -2.176 7.133 -0.528 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -0.689 6.644 -1.375 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.282 4.730 0.833 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.336 5.913 0.021 1.00 0.00 H new ATOM 0 HG23 VAL A 65 1.193 5.918 1.795 1.00 0.00 H new ATOM 1050 N LYS A 66 -0.149 8.343 3.223 1.00 0.00 N ATOM 1051 CA LYS A 66 0.376 8.524 4.573 1.00 0.00 C ATOM 1052 C LYS A 66 1.128 7.282 5.032 1.00 0.00 C ATOM 1053 O LYS A 66 2.308 7.354 5.376 1.00 0.00 O ATOM 1054 CB LYS A 66 -0.754 8.842 5.553 1.00 0.00 C ATOM 1055 CG LYS A 66 -1.389 10.204 5.332 1.00 0.00 C ATOM 1056 CD LYS A 66 -0.406 11.334 5.607 1.00 0.00 C ATOM 1057 CE LYS A 66 -1.041 12.696 5.389 1.00 0.00 C ATOM 1058 NZ LYS A 66 -2.137 12.970 6.355 1.00 0.00 N ATOM 0 H LYS A 66 -1.142 8.113 3.182 1.00 0.00 H new ATOM 0 HA LYS A 66 1.070 9.364 4.553 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -1.523 8.074 5.468 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -0.365 8.793 6.570 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -1.748 10.276 4.305 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -2.257 10.311 5.982 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -0.045 11.261 6.633 1.00 0.00 H new ATOM 0 HD3 LYS A 66 0.461 11.228 4.956 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -0.278 13.469 5.480 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -1.432 12.753 4.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -2.413 13.971 6.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -2.956 12.370 6.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -1.810 12.761 7.320 1.00 0.00 H new ATOM 1072 N LYS A 67 0.424 6.153 5.028 1.00 0.00 N ATOM 1073 CA LYS A 67 0.977 4.860 5.448 1.00 0.00 C ATOM 1074 C LYS A 67 1.347 4.832 6.927 1.00 0.00 C ATOM 1075 O LYS A 67 1.290 5.846 7.624 1.00 0.00 O ATOM 1076 CB LYS A 67 2.207 4.479 4.618 1.00 0.00 C ATOM 1077 CG LYS A 67 1.926 3.483 3.509 1.00 0.00 C ATOM 1078 CD LYS A 67 3.221 2.945 2.928 1.00 0.00 C ATOM 1079 CE LYS A 67 2.969 1.840 1.917 1.00 0.00 C ATOM 1080 NZ LYS A 67 4.239 1.233 1.441 1.00 0.00 N ATOM 0 H LYS A 67 -0.551 6.105 4.733 1.00 0.00 H new ATOM 0 HA LYS A 67 0.184 4.132 5.280 1.00 0.00 H new ATOM 0 HB2 LYS A 67 2.630 5.383 4.180 1.00 0.00 H new ATOM 0 HB3 LYS A 67 2.964 4.062 5.282 1.00 0.00 H new ATOM 0 HG2 LYS A 67 1.326 2.660 3.897 1.00 0.00 H new ATOM 0 HG3 LYS A 67 1.341 3.962 2.724 1.00 0.00 H new ATOM 0 HD2 LYS A 67 3.770 3.757 2.450 1.00 0.00 H new ATOM 0 HD3 LYS A 67 3.850 2.565 3.733 1.00 0.00 H new ATOM 0 HE2 LYS A 67 2.344 1.070 2.368 1.00 0.00 H new ATOM 0 HE3 LYS A 67 2.417 2.242 1.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 4.028 0.483 0.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 4.825 1.964 0.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 4.754 0.827 2.248 1.00 0.00 H new ATOM 1094 N TYR A 68 1.700 3.641 7.392 1.00 0.00 N ATOM 1095 CA TYR A 68 2.208 3.446 8.737 1.00 0.00 C ATOM 1096 C TYR A 68 3.243 2.327 8.741 1.00 0.00 C ATOM 1097 O TYR A 68 2.892 1.155 8.887 1.00 0.00 O ATOM 1098 CB TYR A 68 1.071 3.122 9.713 1.00 0.00 C ATOM 1099 CG TYR A 68 1.550 2.788 11.111 1.00 0.00 C ATOM 1100 CD1 TYR A 68 2.261 3.716 11.859 1.00 0.00 C ATOM 1101 CD2 TYR A 68 1.309 1.540 11.669 1.00 0.00 C ATOM 1102 CE1 TYR A 68 2.708 3.415 13.129 1.00 0.00 C ATOM 1103 CE2 TYR A 68 1.753 1.231 12.942 1.00 0.00 C ATOM 1104 CZ TYR A 68 2.456 2.172 13.665 1.00 0.00 C ATOM 1105 OH TYR A 68 2.902 1.877 14.934 1.00 0.00 O ATOM 0 H TYR A 68 1.641 2.783 6.843 1.00 0.00 H new ATOM 0 HA TYR A 68 2.679 4.372 9.066 1.00 0.00 H new ATOM 0 HB2 TYR A 68 0.393 3.974 9.764 1.00 0.00 H new ATOM 0 HB3 TYR A 68 0.497 2.281 9.324 1.00 0.00 H new ATOM 0 HD1 TYR A 68 2.468 4.690 11.440 1.00 0.00 H new ATOM 0 HD2 TYR A 68 0.767 0.799 11.101 1.00 0.00 H new ATOM 0 HE1 TYR A 68 3.253 4.151 13.701 1.00 0.00 H new ATOM 0 HE2 TYR A 68 1.551 0.259 13.367 1.00 0.00 H new ATOM 0 HH TYR A 68 2.643 0.961 15.167 1.00 0.00 H new