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 12:sc= -3.03! USER MOD Set 1.2: A 13 CYS SG : rot 180:sc= -2.45! USER MOD Set 1.3: A 56 CYS SG : rot -133:sc= 0.352 USER MOD Set 1.4: A 59 CYS SG : rot 93:sc= 0.665 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.362 X(o=-0.36,f=-0.75) USER MOD Single : A 39 GLN : amide:sc= -2.11! K(o=-2.1!,f=-0.064) 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+ 170:sc=-0.00541 (180deg=-0.115) USER MOD Single : A 53 MET CE :methyl -175:sc= -2.16! (180deg=-2.18!) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0.0475 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 79:sc= 1.14 USER MOD Single : A 64 LYS NZ :NH3+ 167:sc= -0.0383 (180deg=-0.227) USER MOD Single : A 66 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0574) 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 -14.546 -0.274 -7.893 1.00 0.00 N ATOM 109 CA LYS A 8 -13.284 -0.441 -7.188 1.00 0.00 C ATOM 110 C LYS A 8 -12.426 0.814 -7.349 1.00 0.00 C ATOM 111 O LYS A 8 -11.957 1.127 -8.441 1.00 0.00 O ATOM 112 CB LYS A 8 -12.523 -1.702 -7.649 1.00 0.00 C ATOM 113 CG LYS A 8 -12.147 -1.749 -9.128 1.00 0.00 C ATOM 114 CD LYS A 8 -13.227 -2.404 -9.976 1.00 0.00 C ATOM 115 CE LYS A 8 -12.709 -2.731 -11.371 1.00 0.00 C ATOM 116 NZ LYS A 8 -13.709 -3.475 -12.179 1.00 0.00 N ATOM 0 HA LYS A 8 -13.507 -0.582 -6.130 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.611 -1.788 -7.059 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.134 -2.575 -7.421 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.970 -0.736 -9.488 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.212 -2.297 -9.246 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.571 -3.317 -9.490 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.087 -1.739 -10.051 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.444 -1.807 -11.885 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.797 -3.323 -11.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.315 -3.676 -13.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.944 -4.370 -11.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.570 -2.901 -12.280 1.00 0.00 H new ATOM 130 N ARG A 9 -12.273 1.555 -6.261 1.00 0.00 N ATOM 131 CA ARG A 9 -11.513 2.795 -6.273 1.00 0.00 C ATOM 132 C ARG A 9 -10.752 2.968 -4.963 1.00 0.00 C ATOM 133 O ARG A 9 -11.130 2.402 -3.938 1.00 0.00 O ATOM 134 CB ARG A 9 -12.463 3.975 -6.490 1.00 0.00 C ATOM 135 CG ARG A 9 -13.549 4.088 -5.428 1.00 0.00 C ATOM 136 CD ARG A 9 -14.581 5.148 -5.774 1.00 0.00 C ATOM 137 NE ARG A 9 -14.012 6.496 -5.830 1.00 0.00 N ATOM 138 CZ ARG A 9 -14.260 7.446 -4.923 1.00 0.00 C ATOM 139 NH1 ARG A 9 -14.993 7.174 -3.850 1.00 0.00 N ATOM 140 NH2 ARG A 9 -13.771 8.668 -5.091 1.00 0.00 N ATOM 0 H ARG A 9 -12.669 1.316 -5.352 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.790 2.759 -7.088 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.884 4.898 -6.505 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.933 3.877 -7.469 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.045 3.124 -5.314 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.092 4.327 -4.468 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.032 4.909 -6.737 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -15.380 5.126 -5.033 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.390 6.723 -6.606 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -15.370 6.236 -3.714 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -15.179 7.903 -3.161 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.206 8.883 -5.912 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -13.960 9.393 -4.399 1.00 0.00 H new ATOM 154 N CYS A 10 -9.672 3.735 -5.001 1.00 0.00 N ATOM 155 CA CYS A 10 -8.900 4.018 -3.802 1.00 0.00 C ATOM 156 C CYS A 10 -9.699 4.897 -2.848 1.00 0.00 C ATOM 157 O CYS A 10 -10.255 5.917 -3.252 1.00 0.00 O ATOM 158 CB CYS A 10 -7.586 4.707 -4.169 1.00 0.00 C ATOM 159 SG CYS A 10 -6.552 5.120 -2.746 1.00 0.00 S ATOM 0 H CYS A 10 -9.311 4.172 -5.849 1.00 0.00 H new ATOM 0 HA CYS A 10 -8.678 3.074 -3.305 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.022 4.058 -4.839 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.808 5.620 -4.721 1.00 0.00 H new ATOM 0 HG CYS A 10 -7.014 4.524 -1.687 1.00 0.00 H new ATOM 165 N GLU A 11 -9.736 4.510 -1.583 1.00 0.00 N ATOM 166 CA GLU A 11 -10.476 5.260 -0.577 1.00 0.00 C ATOM 167 C GLU A 11 -9.674 6.465 -0.084 1.00 0.00 C ATOM 168 O GLU A 11 -10.112 7.191 0.806 1.00 0.00 O ATOM 169 CB GLU A 11 -10.838 4.348 0.594 1.00 0.00 C ATOM 170 CG GLU A 11 -11.677 3.154 0.181 1.00 0.00 C ATOM 171 CD GLU A 11 -12.064 2.278 1.350 1.00 0.00 C ATOM 172 OE1 GLU A 11 -11.304 1.345 1.673 1.00 0.00 O ATOM 173 OE2 GLU A 11 -13.151 2.494 1.928 1.00 0.00 O ATOM 0 H GLU A 11 -9.262 3.680 -1.227 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.392 5.633 -1.036 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.922 3.995 1.068 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -11.382 4.925 1.342 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -12.580 3.505 -0.318 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.122 2.559 -0.545 1.00 0.00 H new ATOM 180 N VAL A 12 -8.501 6.673 -0.667 1.00 0.00 N ATOM 181 CA VAL A 12 -7.654 7.797 -0.294 1.00 0.00 C ATOM 182 C VAL A 12 -7.748 8.917 -1.333 1.00 0.00 C ATOM 183 O VAL A 12 -8.139 10.044 -1.014 1.00 0.00 O ATOM 184 CB VAL A 12 -6.178 7.365 -0.139 1.00 0.00 C ATOM 185 CG1 VAL A 12 -5.311 8.532 0.311 1.00 0.00 C ATOM 186 CG2 VAL A 12 -6.059 6.201 0.835 1.00 0.00 C ATOM 0 H VAL A 12 -8.115 6.078 -1.400 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.013 8.165 0.667 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.819 7.036 -1.114 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.278 8.200 0.412 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.365 9.331 -0.428 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.669 8.902 1.272 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.012 5.912 0.930 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.443 6.502 1.810 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.637 5.355 0.463 1.00 0.00 H new ATOM 196 N CYS A 13 -7.387 8.602 -2.574 1.00 0.00 N ATOM 197 CA CYS A 13 -7.370 9.600 -3.641 1.00 0.00 C ATOM 198 C CYS A 13 -8.597 9.477 -4.546 1.00 0.00 C ATOM 199 O CYS A 13 -8.966 10.425 -5.242 1.00 0.00 O ATOM 200 CB CYS A 13 -6.086 9.461 -4.458 1.00 0.00 C ATOM 201 SG CYS A 13 -4.579 9.654 -3.475 1.00 0.00 S ATOM 0 H CYS A 13 -7.103 7.667 -2.866 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.401 10.589 -3.183 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.074 8.482 -4.938 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.089 10.206 -5.254 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.539 9.519 -4.244 1.00 0.00 H new ATOM 207 N GLY A 14 -9.224 8.310 -4.541 1.00 0.00 N ATOM 208 CA GLY A 14 -10.447 8.132 -5.299 1.00 0.00 C ATOM 209 C GLY A 14 -10.241 7.429 -6.630 1.00 0.00 C ATOM 210 O GLY A 14 -11.206 6.994 -7.256 1.00 0.00 O ATOM 0 H GLY A 14 -8.910 7.486 -4.028 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.155 7.559 -4.701 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -10.898 9.108 -5.479 1.00 0.00 H new ATOM 214 N LYS A 15 -8.988 7.314 -7.063 1.00 0.00 N ATOM 215 CA LYS A 15 -8.685 6.727 -8.368 1.00 0.00 C ATOM 216 C LYS A 15 -8.738 5.201 -8.328 1.00 0.00 C ATOM 217 O LYS A 15 -8.386 4.581 -7.322 1.00 0.00 O ATOM 218 CB LYS A 15 -7.323 7.204 -8.876 1.00 0.00 C ATOM 219 CG LYS A 15 -7.297 8.685 -9.219 1.00 0.00 C ATOM 220 CD LYS A 15 -6.000 9.089 -9.905 1.00 0.00 C ATOM 221 CE LYS A 15 -4.812 9.028 -8.963 1.00 0.00 C ATOM 222 NZ LYS A 15 -3.569 9.513 -9.618 1.00 0.00 N ATOM 0 H LYS A 15 -8.170 7.617 -6.534 1.00 0.00 H new ATOM 0 HA LYS A 15 -9.453 7.066 -9.063 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.568 7.000 -8.117 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.050 6.628 -9.760 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.140 8.921 -9.869 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.423 9.270 -8.308 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.821 8.432 -10.756 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.098 10.101 -10.298 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.017 9.631 -8.078 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.669 8.002 -8.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.778 9.457 -8.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.360 8.922 -10.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.698 10.500 -9.920 1.00 0.00 H new ATOM 236 N ALA A 16 -9.177 4.614 -9.437 1.00 0.00 N ATOM 237 CA ALA A 16 -9.359 3.170 -9.547 1.00 0.00 C ATOM 238 C ALA A 16 -8.025 2.451 -9.770 1.00 0.00 C ATOM 239 O ALA A 16 -7.064 3.045 -10.267 1.00 0.00 O ATOM 240 CB ALA A 16 -10.325 2.865 -10.686 1.00 0.00 C ATOM 0 H ALA A 16 -9.417 5.126 -10.286 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.774 2.803 -8.609 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -10.461 1.787 -10.769 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.286 3.338 -10.484 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -9.919 3.252 -11.621 1.00 0.00 H new ATOM 246 N PRO A 17 -7.949 1.160 -9.394 1.00 0.00 N ATOM 247 CA PRO A 17 -6.737 0.354 -9.551 1.00 0.00 C ATOM 248 C PRO A 17 -6.538 -0.128 -10.984 1.00 0.00 C ATOM 249 O PRO A 17 -7.282 -0.971 -11.485 1.00 0.00 O ATOM 250 CB PRO A 17 -6.985 -0.816 -8.596 1.00 0.00 C ATOM 251 CG PRO A 17 -8.461 -0.998 -8.615 1.00 0.00 C ATOM 252 CD PRO A 17 -9.044 0.380 -8.779 1.00 0.00 C ATOM 0 HA PRO A 17 -5.828 0.914 -9.331 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.469 -1.717 -8.928 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.624 -0.593 -7.592 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -8.764 -1.650 -9.434 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.809 -1.462 -7.692 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -9.930 0.366 -9.414 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -9.346 0.803 -7.821 1.00 0.00 H new ATOM 260 N ARG A 18 -5.544 0.435 -11.648 1.00 0.00 N ATOM 261 CA ARG A 18 -5.225 0.045 -13.006 1.00 0.00 C ATOM 262 C ARG A 18 -4.045 -0.909 -13.009 1.00 0.00 C ATOM 263 O ARG A 18 -2.890 -0.495 -13.127 1.00 0.00 O ATOM 264 CB ARG A 18 -4.928 1.277 -13.859 1.00 0.00 C ATOM 265 CG ARG A 18 -6.097 2.243 -13.925 1.00 0.00 C ATOM 266 CD ARG A 18 -5.756 3.494 -14.716 1.00 0.00 C ATOM 267 NE ARG A 18 -6.881 4.426 -14.758 1.00 0.00 N ATOM 268 CZ ARG A 18 -6.783 5.699 -15.133 1.00 0.00 C ATOM 269 NH1 ARG A 18 -5.619 6.192 -15.539 1.00 0.00 N ATOM 270 NH2 ARG A 18 -7.859 6.475 -15.120 1.00 0.00 N ATOM 0 H ARG A 18 -4.944 1.166 -11.266 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.085 -0.467 -13.438 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.058 1.793 -13.453 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.667 0.960 -14.869 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.953 1.746 -14.383 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.394 2.523 -12.914 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.892 3.985 -14.267 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.473 3.217 -15.732 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.800 4.079 -14.482 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.793 5.594 -15.565 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.551 7.169 -15.825 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.758 6.095 -14.823 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.787 7.451 -15.407 1.00 0.00 H new ATOM 560 N PRO A 36 -9.723 -7.641 -4.666 1.00 0.00 N ATOM 561 CA PRO A 36 -9.415 -8.281 -5.945 1.00 0.00 C ATOM 562 C PRO A 36 -8.375 -7.511 -6.759 1.00 0.00 C ATOM 563 O PRO A 36 -7.341 -8.061 -7.144 1.00 0.00 O ATOM 564 CB PRO A 36 -10.766 -8.295 -6.682 1.00 0.00 C ATOM 565 CG PRO A 36 -11.782 -7.797 -5.698 1.00 0.00 C ATOM 566 CD PRO A 36 -11.028 -6.973 -4.698 1.00 0.00 C ATOM 0 HA PRO A 36 -8.982 -9.271 -5.799 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.734 -7.658 -7.566 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.014 -9.300 -7.023 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.547 -7.201 -6.196 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.293 -8.628 -5.212 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.945 -5.932 -5.009 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.511 -6.976 -3.721 1.00 0.00 H new ATOM 574 N ASN A 37 -8.654 -6.238 -7.012 1.00 0.00 N ATOM 575 CA ASN A 37 -7.758 -5.392 -7.798 1.00 0.00 C ATOM 576 C ASN A 37 -7.156 -4.312 -6.898 1.00 0.00 C ATOM 577 O ASN A 37 -6.054 -3.817 -7.136 1.00 0.00 O ATOM 578 CB ASN A 37 -8.532 -4.767 -8.967 1.00 0.00 C ATOM 579 CG ASN A 37 -7.639 -4.297 -10.110 1.00 0.00 C ATOM 580 OD1 ASN A 37 -6.500 -3.877 -9.907 1.00 0.00 O ATOM 581 ND2 ASN A 37 -8.154 -4.380 -11.329 1.00 0.00 N ATOM 0 H ASN A 37 -9.496 -5.766 -6.684 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.946 -5.992 -8.208 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -9.245 -5.497 -9.351 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.110 -3.920 -8.597 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.602 -4.091 -12.137 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.102 -4.733 -11.459 1.00 0.00 H new ATOM 588 N LEU A 38 -7.895 -3.961 -5.855 1.00 0.00 N ATOM 589 CA LEU A 38 -7.410 -3.031 -4.844 1.00 0.00 C ATOM 590 C LEU A 38 -6.622 -3.791 -3.787 1.00 0.00 C ATOM 591 O LEU A 38 -6.766 -5.005 -3.654 1.00 0.00 O ATOM 592 CB LEU A 38 -8.583 -2.320 -4.167 1.00 0.00 C ATOM 593 CG LEU A 38 -9.335 -1.311 -5.030 1.00 0.00 C ATOM 594 CD1 LEU A 38 -10.675 -0.982 -4.397 1.00 0.00 C ATOM 595 CD2 LEU A 38 -8.512 -0.043 -5.197 1.00 0.00 C ATOM 0 H LEU A 38 -8.839 -4.309 -5.686 1.00 0.00 H new ATOM 0 HA LEU A 38 -6.772 -2.293 -5.330 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -9.291 -3.074 -3.823 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -8.210 -1.806 -3.282 1.00 0.00 H new ATOM 0 HG LEU A 38 -9.505 -1.749 -6.013 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -11.204 -0.261 -5.020 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -11.269 -1.892 -4.310 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -10.515 -0.557 -3.406 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -9.060 0.668 -5.815 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -8.321 0.398 -4.219 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -7.564 -0.285 -5.677 1.00 0.00 H new ATOM 607 N GLN A 39 -5.785 -3.084 -3.048 1.00 0.00 N ATOM 608 CA GLN A 39 -5.118 -3.659 -1.896 1.00 0.00 C ATOM 609 C GLN A 39 -5.422 -2.836 -0.655 1.00 0.00 C ATOM 610 O GLN A 39 -5.336 -1.610 -0.680 1.00 0.00 O ATOM 611 CB GLN A 39 -3.615 -3.709 -2.115 1.00 0.00 C ATOM 612 CG GLN A 39 -3.188 -4.611 -3.254 1.00 0.00 C ATOM 613 CD GLN A 39 -1.686 -4.730 -3.322 1.00 0.00 C ATOM 614 OE1 GLN A 39 -1.104 -4.930 -4.386 1.00 0.00 O ATOM 615 NE2 GLN A 39 -1.049 -4.607 -2.170 1.00 0.00 N ATOM 0 H GLN A 39 -5.551 -2.107 -3.227 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.487 -4.675 -1.759 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -3.253 -2.699 -2.309 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.136 -4.049 -1.197 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -3.628 -5.600 -3.123 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -3.567 -4.215 -4.196 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.575 -4.441 -1.312 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -0.032 -4.678 -2.140 1.00 0.00 H new ATOM 624 N LYS A 40 -5.793 -3.506 0.423 1.00 0.00 N ATOM 625 CA LYS A 40 -6.045 -2.820 1.678 1.00 0.00 C ATOM 626 C LYS A 40 -4.741 -2.640 2.449 1.00 0.00 C ATOM 627 O LYS A 40 -4.112 -3.612 2.875 1.00 0.00 O ATOM 628 CB LYS A 40 -7.081 -3.575 2.525 1.00 0.00 C ATOM 629 CG LYS A 40 -6.742 -5.040 2.762 1.00 0.00 C ATOM 630 CD LYS A 40 -7.687 -5.688 3.771 1.00 0.00 C ATOM 631 CE LYS A 40 -9.149 -5.562 3.366 1.00 0.00 C ATOM 632 NZ LYS A 40 -10.066 -6.118 4.400 1.00 0.00 N ATOM 0 H LYS A 40 -5.926 -4.517 0.455 1.00 0.00 H new ATOM 0 HA LYS A 40 -6.457 -1.836 1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -7.180 -3.076 3.489 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -8.052 -3.513 2.033 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.793 -5.582 1.817 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.716 -5.122 3.121 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -7.432 -6.743 3.877 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.543 -5.226 4.748 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -9.389 -4.512 3.196 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.310 -6.083 2.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.051 -6.012 4.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -9.856 -7.126 4.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -9.932 -5.605 5.295 1.00 0.00 H new ATOM 646 N VAL A 41 -4.323 -1.398 2.598 1.00 0.00 N ATOM 647 CA VAL A 41 -3.091 -1.093 3.306 1.00 0.00 C ATOM 648 C VAL A 41 -3.381 -0.276 4.553 1.00 0.00 C ATOM 649 O VAL A 41 -4.493 0.236 4.729 1.00 0.00 O ATOM 650 CB VAL A 41 -2.081 -0.330 2.418 1.00 0.00 C ATOM 651 CG1 VAL A 41 -1.683 -1.172 1.218 1.00 0.00 C ATOM 652 CG2 VAL A 41 -2.653 1.007 1.968 1.00 0.00 C ATOM 0 H VAL A 41 -4.818 -0.582 2.238 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.643 -2.047 3.585 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.189 -0.133 3.013 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.972 -0.618 0.605 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.223 -2.099 1.560 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.569 -1.404 0.626 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.923 1.524 1.345 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.565 0.838 1.395 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.881 1.618 2.842 1.00 0.00 H new ATOM 662 N ARG A 42 -2.386 -0.160 5.415 1.00 0.00 N ATOM 663 CA ARG A 42 -2.547 0.558 6.662 1.00 0.00 C ATOM 664 C ARG A 42 -1.939 1.957 6.569 1.00 0.00 C ATOM 665 O ARG A 42 -0.748 2.121 6.294 1.00 0.00 O ATOM 666 CB ARG A 42 -1.934 -0.249 7.817 1.00 0.00 C ATOM 667 CG ARG A 42 -0.450 -0.551 7.652 1.00 0.00 C ATOM 668 CD ARG A 42 -0.022 -1.722 8.522 1.00 0.00 C ATOM 669 NE ARG A 42 -0.665 -2.965 8.093 1.00 0.00 N ATOM 670 CZ ARG A 42 -0.700 -4.089 8.811 1.00 0.00 C ATOM 671 NH1 ARG A 42 -0.077 -4.160 9.980 1.00 0.00 N ATOM 672 NH2 ARG A 42 -1.338 -5.154 8.337 1.00 0.00 N ATOM 0 H ARG A 42 -1.457 -0.556 5.271 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.611 0.682 6.862 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.080 0.301 8.747 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.476 -1.190 7.915 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -0.237 -0.775 6.607 1.00 0.00 H new ATOM 0 HG3 ARG A 42 0.134 0.331 7.914 1.00 0.00 H new ATOM 0 HD2 ARG A 42 1.061 -1.835 8.476 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -0.277 -1.518 9.562 1.00 0.00 H new ATOM 0 HE ARG A 42 -1.119 -2.972 7.180 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.433 -3.352 10.336 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.108 -5.023 10.523 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -1.798 -5.110 7.428 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -1.367 -6.015 8.882 1.00 0.00 H new ATOM 686 N VAL A 43 -2.774 2.957 6.779 1.00 0.00 N ATOM 687 CA VAL A 43 -2.345 4.343 6.734 1.00 0.00 C ATOM 688 C VAL A 43 -2.379 4.948 8.133 1.00 0.00 C ATOM 689 O VAL A 43 -2.944 4.359 9.059 1.00 0.00 O ATOM 690 CB VAL A 43 -3.233 5.186 5.791 1.00 0.00 C ATOM 691 CG1 VAL A 43 -3.168 4.659 4.367 1.00 0.00 C ATOM 692 CG2 VAL A 43 -4.669 5.211 6.283 1.00 0.00 C ATOM 0 H VAL A 43 -3.765 2.833 6.985 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.326 4.357 6.348 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.850 6.207 5.794 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.802 5.270 3.724 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.139 4.702 4.010 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.517 3.626 4.345 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.276 5.810 5.604 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -5.060 4.194 6.317 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.704 5.647 7.281 1.00 0.00 H new ATOM 702 N VAL A 44 -1.784 6.117 8.287 1.00 0.00 N ATOM 703 CA VAL A 44 -1.729 6.764 9.587 1.00 0.00 C ATOM 704 C VAL A 44 -2.769 7.879 9.692 1.00 0.00 C ATOM 705 O VAL A 44 -2.913 8.710 8.794 1.00 0.00 O ATOM 706 CB VAL A 44 -0.314 7.322 9.897 1.00 0.00 C ATOM 707 CG1 VAL A 44 0.094 8.390 8.887 1.00 0.00 C ATOM 708 CG2 VAL A 44 -0.247 7.856 11.322 1.00 0.00 C ATOM 0 H VAL A 44 -1.334 6.636 7.533 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.958 6.000 10.330 1.00 0.00 H new ATOM 0 HB VAL A 44 0.398 6.502 9.809 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.089 8.761 9.132 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.103 7.959 7.886 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.619 9.214 8.921 1.00 0.00 H new ATOM 0 HG21 VAL A 44 0.753 8.242 11.519 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.976 8.657 11.445 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -0.470 7.051 12.023 1.00 0.00 H new ATOM 718 N LEU A 45 -3.512 7.862 10.782 1.00 0.00 N ATOM 719 CA LEU A 45 -4.472 8.909 11.069 1.00 0.00 C ATOM 720 C LEU A 45 -3.835 9.954 11.975 1.00 0.00 C ATOM 721 O LEU A 45 -3.027 9.613 12.836 1.00 0.00 O ATOM 722 CB LEU A 45 -5.706 8.314 11.748 1.00 0.00 C ATOM 723 CG LEU A 45 -6.593 7.455 10.853 1.00 0.00 C ATOM 724 CD1 LEU A 45 -7.771 6.917 11.646 1.00 0.00 C ATOM 725 CD2 LEU A 45 -7.084 8.255 9.658 1.00 0.00 C ATOM 0 H LEU A 45 -3.468 7.128 11.488 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.776 9.381 10.135 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.379 7.710 12.594 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.307 9.129 12.152 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.003 6.616 10.485 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -8.398 6.305 10.997 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -7.405 6.310 12.474 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.357 7.749 12.037 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -7.715 7.624 9.032 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -7.660 9.113 10.006 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -6.230 8.603 9.077 1.00 0.00 H new ATOM 737 N PRO A 46 -4.186 11.236 11.800 1.00 0.00 N ATOM 738 CA PRO A 46 -3.696 12.317 12.667 1.00 0.00 C ATOM 739 C PRO A 46 -4.097 12.095 14.121 1.00 0.00 C ATOM 740 O PRO A 46 -3.506 12.656 15.043 1.00 0.00 O ATOM 741 CB PRO A 46 -4.376 13.571 12.107 1.00 0.00 C ATOM 742 CG PRO A 46 -4.757 13.210 10.712 1.00 0.00 C ATOM 743 CD PRO A 46 -5.071 11.743 10.739 1.00 0.00 C ATOM 0 HA PRO A 46 -2.608 12.383 12.669 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -5.251 13.843 12.698 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -3.701 14.427 12.123 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -5.619 13.788 10.380 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -3.944 13.423 10.017 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.121 11.559 10.967 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.865 11.268 9.780 1.00 0.00 H new ATOM 751 N ASP A 47 -5.120 11.263 14.305 1.00 0.00 N ATOM 752 CA ASP A 47 -5.559 10.829 15.627 1.00 0.00 C ATOM 753 C ASP A 47 -4.441 10.074 16.341 1.00 0.00 C ATOM 754 O ASP A 47 -4.367 10.058 17.567 1.00 0.00 O ATOM 755 CB ASP A 47 -6.780 9.907 15.505 1.00 0.00 C ATOM 756 CG ASP A 47 -7.996 10.589 14.906 1.00 0.00 C ATOM 757 OD1 ASP A 47 -7.901 11.094 13.766 1.00 0.00 O ATOM 758 OD2 ASP A 47 -9.063 10.590 15.560 1.00 0.00 O ATOM 0 H ASP A 47 -5.668 10.871 13.539 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.823 11.716 16.203 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.516 9.047 14.890 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.037 9.525 16.493 1.00 0.00 H new ATOM 763 N GLY A 48 -3.565 9.461 15.558 1.00 0.00 N ATOM 764 CA GLY A 48 -2.515 8.633 16.113 1.00 0.00 C ATOM 765 C GLY A 48 -2.824 7.161 15.936 1.00 0.00 C ATOM 766 O GLY A 48 -2.086 6.294 16.404 1.00 0.00 O ATOM 0 H GLY A 48 -3.564 9.524 14.540 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -1.568 8.869 15.628 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.394 8.857 17.173 1.00 0.00 H new ATOM 770 N THR A 49 -3.926 6.881 15.256 1.00 0.00 N ATOM 771 CA THR A 49 -4.346 5.518 15.011 1.00 0.00 C ATOM 772 C THR A 49 -3.951 5.086 13.601 1.00 0.00 C ATOM 773 O THR A 49 -3.721 5.922 12.728 1.00 0.00 O ATOM 774 CB THR A 49 -5.871 5.373 15.182 1.00 0.00 C ATOM 775 OG1 THR A 49 -6.310 6.165 16.293 1.00 0.00 O ATOM 776 CG2 THR A 49 -6.263 3.921 15.423 1.00 0.00 C ATOM 0 H THR A 49 -4.547 7.589 14.863 1.00 0.00 H new ATOM 0 HA THR A 49 -3.847 4.879 15.739 1.00 0.00 H new ATOM 0 HB THR A 49 -6.347 5.716 14.263 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.280 6.072 16.398 1.00 0.00 H new ATOM 0 HG21 THR A 49 -7.344 3.851 15.540 1.00 0.00 H new ATOM 0 HG22 THR A 49 -5.949 3.314 14.574 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.776 3.558 16.328 1.00 0.00 H new ATOM 784 N ILE A 50 -3.863 3.787 13.394 1.00 0.00 N ATOM 785 CA ILE A 50 -3.553 3.240 12.083 1.00 0.00 C ATOM 786 C ILE A 50 -4.814 2.653 11.461 1.00 0.00 C ATOM 787 O ILE A 50 -5.395 1.702 11.984 1.00 0.00 O ATOM 788 CB ILE A 50 -2.450 2.159 12.154 1.00 0.00 C ATOM 789 CG1 ILE A 50 -1.163 2.748 12.741 1.00 0.00 C ATOM 790 CG2 ILE A 50 -2.184 1.583 10.769 1.00 0.00 C ATOM 791 CD1 ILE A 50 -0.034 1.745 12.856 1.00 0.00 C ATOM 0 H ILE A 50 -4.002 3.085 14.120 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.177 4.054 11.463 1.00 0.00 H new ATOM 0 HB ILE A 50 -2.793 1.355 12.806 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -0.837 3.580 12.117 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -1.378 3.156 13.729 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -1.405 0.823 10.834 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -3.098 1.134 10.380 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -1.858 2.380 10.100 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.844 2.233 13.279 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -0.341 0.924 13.504 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.208 1.355 11.867 1.00 0.00 H new ATOM 803 N LYS A 51 -5.233 3.237 10.351 1.00 0.00 N ATOM 804 CA LYS A 51 -6.471 2.847 9.693 1.00 0.00 C ATOM 805 C LYS A 51 -6.165 2.057 8.431 1.00 0.00 C ATOM 806 O LYS A 51 -5.188 2.332 7.741 1.00 0.00 O ATOM 807 CB LYS A 51 -7.292 4.094 9.353 1.00 0.00 C ATOM 808 CG LYS A 51 -8.665 3.798 8.768 1.00 0.00 C ATOM 809 CD LYS A 51 -9.385 5.081 8.392 1.00 0.00 C ATOM 810 CE LYS A 51 -10.749 4.809 7.783 1.00 0.00 C ATOM 811 NZ LYS A 51 -11.670 4.135 8.738 1.00 0.00 N ATOM 0 H LYS A 51 -4.729 3.990 9.882 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.050 2.215 10.367 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.416 4.691 10.257 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.731 4.702 8.644 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.560 3.164 7.887 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.260 3.242 9.492 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.501 5.705 9.278 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.777 5.644 7.684 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.193 5.750 7.456 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.631 4.187 6.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.632 4.122 8.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.349 3.159 8.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.674 4.652 9.640 1.00 0.00 H new ATOM 825 N ARG A 52 -6.997 1.080 8.127 1.00 0.00 N ATOM 826 CA ARG A 52 -6.793 0.261 6.949 1.00 0.00 C ATOM 827 C ARG A 52 -7.864 0.549 5.915 1.00 0.00 C ATOM 828 O ARG A 52 -9.060 0.483 6.202 1.00 0.00 O ATOM 829 CB ARG A 52 -6.789 -1.217 7.320 1.00 0.00 C ATOM 830 CG ARG A 52 -5.692 -1.584 8.303 1.00 0.00 C ATOM 831 CD ARG A 52 -5.733 -3.055 8.645 1.00 0.00 C ATOM 832 NE ARG A 52 -4.755 -3.403 9.670 1.00 0.00 N ATOM 833 CZ ARG A 52 -4.621 -4.620 10.190 1.00 0.00 C ATOM 834 NH1 ARG A 52 -5.441 -5.600 9.829 1.00 0.00 N ATOM 835 NH2 ARG A 52 -3.676 -4.851 11.095 1.00 0.00 N ATOM 0 H ARG A 52 -7.819 0.835 8.679 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.822 0.508 6.519 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -7.756 -1.480 7.750 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -6.670 -1.812 6.414 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.720 -1.334 7.877 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -5.803 -0.993 9.212 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -6.732 -3.319 8.992 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -5.542 -3.642 7.747 1.00 0.00 H new ATOM 0 HE ARG A 52 -4.135 -2.667 10.009 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -6.180 -5.422 9.149 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -5.332 -6.531 10.232 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -3.056 -4.096 11.389 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -3.571 -5.783 11.496 1.00 0.00 H new ATOM 849 N MET A 53 -7.427 0.878 4.714 1.00 0.00 N ATOM 850 CA MET A 53 -8.339 1.226 3.632 1.00 0.00 C ATOM 851 C MET A 53 -7.872 0.619 2.320 1.00 0.00 C ATOM 852 O MET A 53 -6.719 0.200 2.191 1.00 0.00 O ATOM 853 CB MET A 53 -8.466 2.747 3.478 1.00 0.00 C ATOM 854 CG MET A 53 -9.163 3.429 4.646 1.00 0.00 C ATOM 855 SD MET A 53 -9.362 5.208 4.406 1.00 0.00 S ATOM 856 CE MET A 53 -7.658 5.733 4.283 1.00 0.00 C ATOM 0 H MET A 53 -6.440 0.913 4.459 1.00 0.00 H new ATOM 0 HA MET A 53 -9.318 0.820 3.887 1.00 0.00 H new ATOM 0 HB2 MET A 53 -7.470 3.175 3.362 1.00 0.00 H new ATOM 0 HB3 MET A 53 -9.016 2.965 2.562 1.00 0.00 H new ATOM 0 HG2 MET A 53 -10.143 2.976 4.792 1.00 0.00 H new ATOM 0 HG3 MET A 53 -8.591 3.252 5.557 1.00 0.00 H new ATOM 0 HE1 MET A 53 -7.616 6.820 4.222 1.00 0.00 H new ATOM 0 HE2 MET A 53 -7.109 5.397 5.163 1.00 0.00 H new ATOM 0 HE3 MET A 53 -7.208 5.302 3.389 1.00 0.00 H new ATOM 866 N ARG A 54 -8.770 0.579 1.351 1.00 0.00 N ATOM 867 CA ARG A 54 -8.473 0.010 0.049 1.00 0.00 C ATOM 868 C ARG A 54 -7.793 1.035 -0.850 1.00 0.00 C ATOM 869 O ARG A 54 -8.341 2.105 -1.127 1.00 0.00 O ATOM 870 CB ARG A 54 -9.760 -0.500 -0.594 1.00 0.00 C ATOM 871 CG ARG A 54 -10.351 -1.696 0.127 1.00 0.00 C ATOM 872 CD ARG A 54 -11.835 -1.836 -0.153 1.00 0.00 C ATOM 873 NE ARG A 54 -12.611 -0.754 0.451 1.00 0.00 N ATOM 874 CZ ARG A 54 -13.942 -0.696 0.445 1.00 0.00 C ATOM 875 NH1 ARG A 54 -14.651 -1.662 -0.130 1.00 0.00 N ATOM 876 NH2 ARG A 54 -14.562 0.335 1.010 1.00 0.00 N ATOM 0 H ARG A 54 -9.720 0.938 1.444 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.785 -0.825 0.180 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.494 0.305 -0.612 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.559 -0.771 -1.630 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.833 -2.603 -0.186 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.190 -1.591 1.200 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -12.001 -1.844 -1.230 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.188 -2.793 0.231 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.101 0.004 0.905 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -14.176 -2.451 -0.569 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -15.670 -1.614 -0.133 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -14.019 1.080 1.447 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.581 0.382 1.007 1.00 0.00 H new ATOM 890 N VAL A 55 -6.591 0.709 -1.290 1.00 0.00 N ATOM 891 CA VAL A 55 -5.817 1.601 -2.132 1.00 0.00 C ATOM 892 C VAL A 55 -5.461 0.898 -3.433 1.00 0.00 C ATOM 893 O VAL A 55 -5.282 -0.320 -3.462 1.00 0.00 O ATOM 894 CB VAL A 55 -4.530 2.075 -1.420 1.00 0.00 C ATOM 895 CG1 VAL A 55 -3.749 3.042 -2.292 1.00 0.00 C ATOM 896 CG2 VAL A 55 -4.865 2.722 -0.087 1.00 0.00 C ATOM 0 H VAL A 55 -6.128 -0.174 -1.076 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.425 2.480 -2.344 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.906 1.200 -1.238 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.848 3.360 -1.767 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.471 2.549 -3.223 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.366 3.913 -2.513 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.946 3.049 0.400 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.514 3.582 -0.253 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.375 2.000 0.550 1.00 0.00 H new ATOM 906 N CYS A 56 -5.383 1.658 -4.513 1.00 0.00 N ATOM 907 CA CYS A 56 -5.047 1.098 -5.804 1.00 0.00 C ATOM 908 C CYS A 56 -3.538 1.088 -6.004 1.00 0.00 C ATOM 909 O CYS A 56 -2.822 1.893 -5.407 1.00 0.00 O ATOM 910 CB CYS A 56 -5.724 1.896 -6.912 1.00 0.00 C ATOM 911 SG CYS A 56 -5.324 3.655 -6.915 1.00 0.00 S ATOM 0 H CYS A 56 -5.549 2.664 -4.517 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.405 0.069 -5.843 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.441 1.470 -7.875 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.804 1.782 -6.818 1.00 0.00 H new ATOM 0 HG CYS A 56 -6.415 4.348 -7.051 1.00 0.00 H new ATOM 917 N THR A 57 -3.070 0.183 -6.853 1.00 0.00 N ATOM 918 CA THR A 57 -1.654 0.027 -7.134 1.00 0.00 C ATOM 919 C THR A 57 -1.026 1.321 -7.652 1.00 0.00 C ATOM 920 O THR A 57 0.138 1.612 -7.377 1.00 0.00 O ATOM 921 CB THR A 57 -1.464 -1.095 -8.168 1.00 0.00 C ATOM 922 OG1 THR A 57 -2.498 -1.003 -9.163 1.00 0.00 O ATOM 923 CG2 THR A 57 -1.507 -2.462 -7.500 1.00 0.00 C ATOM 0 H THR A 57 -3.667 -0.465 -7.367 1.00 0.00 H new ATOM 0 HA THR A 57 -1.151 -0.229 -6.201 1.00 0.00 H new ATOM 0 HB THR A 57 -0.488 -0.978 -8.638 1.00 0.00 H new ATOM 0 HG1 THR A 57 -2.379 -1.716 -9.825 1.00 0.00 H new ATOM 0 HG21 THR A 57 -1.370 -3.239 -8.252 1.00 0.00 H new ATOM 0 HG22 THR A 57 -0.710 -2.530 -6.759 1.00 0.00 H new ATOM 0 HG23 THR A 57 -2.471 -2.597 -7.010 1.00 0.00 H new ATOM 931 N SER A 58 -1.809 2.105 -8.383 1.00 0.00 N ATOM 932 CA SER A 58 -1.331 3.369 -8.929 1.00 0.00 C ATOM 933 C SER A 58 -1.013 4.365 -7.809 1.00 0.00 C ATOM 934 O SER A 58 0.021 5.043 -7.841 1.00 0.00 O ATOM 935 CB SER A 58 -2.377 3.937 -9.890 1.00 0.00 C ATOM 936 OG SER A 58 -2.704 2.985 -10.891 1.00 0.00 O ATOM 0 H SER A 58 -2.779 1.887 -8.612 1.00 0.00 H new ATOM 0 HA SER A 58 -0.406 3.192 -9.478 1.00 0.00 H new ATOM 0 HB2 SER A 58 -3.274 4.214 -9.337 1.00 0.00 H new ATOM 0 HB3 SER A 58 -1.996 4.846 -10.355 1.00 0.00 H new ATOM 0 HG SER A 58 -3.375 3.364 -11.496 1.00 0.00 H new ATOM 942 N CYS A 59 -1.889 4.437 -6.812 1.00 0.00 N ATOM 943 CA CYS A 59 -1.666 5.293 -5.656 1.00 0.00 C ATOM 944 C CYS A 59 -0.576 4.715 -4.761 1.00 0.00 C ATOM 945 O CYS A 59 0.217 5.456 -4.174 1.00 0.00 O ATOM 946 CB CYS A 59 -2.963 5.466 -4.868 1.00 0.00 C ATOM 947 SG CYS A 59 -4.216 6.452 -5.719 1.00 0.00 S ATOM 0 H CYS A 59 -2.762 3.910 -6.783 1.00 0.00 H new ATOM 0 HA CYS A 59 -1.337 6.270 -6.010 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.377 4.482 -4.649 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.735 5.935 -3.911 1.00 0.00 H new ATOM 0 HG CYS A 59 -5.000 5.667 -6.396 1.00 0.00 H new ATOM 953 N LEU A 60 -0.537 3.389 -4.673 1.00 0.00 N ATOM 954 CA LEU A 60 0.500 2.690 -3.920 1.00 0.00 C ATOM 955 C LEU A 60 1.881 3.020 -4.475 1.00 0.00 C ATOM 956 O LEU A 60 2.801 3.345 -3.724 1.00 0.00 O ATOM 957 CB LEU A 60 0.257 1.178 -3.974 1.00 0.00 C ATOM 958 CG LEU A 60 -0.938 0.678 -3.160 1.00 0.00 C ATOM 959 CD1 LEU A 60 -1.138 -0.817 -3.361 1.00 0.00 C ATOM 960 CD2 LEU A 60 -0.744 0.996 -1.685 1.00 0.00 C ATOM 0 H LEU A 60 -1.217 2.773 -5.118 1.00 0.00 H new ATOM 0 HA LEU A 60 0.458 3.020 -2.882 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.114 0.887 -5.015 1.00 0.00 H new ATOM 0 HB3 LEU A 60 1.154 0.670 -3.621 1.00 0.00 H new ATOM 0 HG LEU A 60 -1.833 1.192 -3.512 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.993 -1.152 -2.773 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.321 -1.021 -4.416 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -0.244 -1.350 -3.038 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.602 0.634 -1.119 1.00 0.00 H new ATOM 0 HD22 LEU A 60 0.161 0.508 -1.324 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.652 2.074 -1.554 1.00 0.00 H new ATOM 972 N LYS A 61 2.007 2.951 -5.793 1.00 0.00 N ATOM 973 CA LYS A 61 3.261 3.262 -6.469 1.00 0.00 C ATOM 974 C LYS A 61 3.653 4.724 -6.257 1.00 0.00 C ATOM 975 O LYS A 61 4.822 5.042 -6.046 1.00 0.00 O ATOM 976 CB LYS A 61 3.129 2.990 -7.968 1.00 0.00 C ATOM 977 CG LYS A 61 4.411 3.233 -8.749 1.00 0.00 C ATOM 978 CD LYS A 61 4.134 3.404 -10.234 1.00 0.00 C ATOM 979 CE LYS A 61 3.285 4.639 -10.500 1.00 0.00 C ATOM 980 NZ LYS A 61 3.092 4.883 -11.955 1.00 0.00 N ATOM 0 H LYS A 61 1.250 2.680 -6.421 1.00 0.00 H new ATOM 0 HA LYS A 61 4.037 2.626 -6.044 1.00 0.00 H new ATOM 0 HB2 LYS A 61 2.815 1.956 -8.114 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.341 3.623 -8.375 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.909 4.124 -8.366 1.00 0.00 H new ATOM 0 HG3 LYS A 61 5.094 2.397 -8.599 1.00 0.00 H new ATOM 0 HD2 LYS A 61 5.077 3.485 -10.775 1.00 0.00 H new ATOM 0 HD3 LYS A 61 3.623 2.520 -10.615 1.00 0.00 H new ATOM 0 HE2 LYS A 61 2.313 4.520 -10.021 1.00 0.00 H new ATOM 0 HE3 LYS A 61 3.760 5.509 -10.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 2.508 5.733 -12.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 4.017 5.022 -12.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 2.615 4.064 -12.384 1.00 0.00 H new ATOM 994 N SER A 62 2.666 5.610 -6.326 1.00 0.00 N ATOM 995 CA SER A 62 2.911 7.039 -6.193 1.00 0.00 C ATOM 996 C SER A 62 3.294 7.402 -4.759 1.00 0.00 C ATOM 997 O SER A 62 4.033 8.360 -4.528 1.00 0.00 O ATOM 998 CB SER A 62 1.670 7.825 -6.620 1.00 0.00 C ATOM 999 OG SER A 62 1.307 7.515 -7.956 1.00 0.00 O ATOM 0 H SER A 62 1.688 5.362 -6.474 1.00 0.00 H new ATOM 0 HA SER A 62 3.745 7.302 -6.843 1.00 0.00 H new ATOM 0 HB2 SER A 62 0.841 7.594 -5.951 1.00 0.00 H new ATOM 0 HB3 SER A 62 1.864 8.894 -6.531 1.00 0.00 H new ATOM 0 HG SER A 62 0.835 6.656 -7.976 1.00 0.00 H new ATOM 1005 N GLY A 63 2.792 6.631 -3.799 1.00 0.00 N ATOM 1006 CA GLY A 63 3.078 6.900 -2.404 1.00 0.00 C ATOM 1007 C GLY A 63 2.446 8.195 -1.934 1.00 0.00 C ATOM 1008 O GLY A 63 2.952 8.847 -1.022 1.00 0.00 O ATOM 0 H GLY A 63 2.191 5.823 -3.964 1.00 0.00 H new ATOM 0 HA2 GLY A 63 2.711 6.075 -1.793 1.00 0.00 H new ATOM 0 HA3 GLY A 63 4.157 6.949 -2.258 1.00 0.00 H new ATOM 1012 N LYS A 64 1.334 8.562 -2.564 1.00 0.00 N ATOM 1013 CA LYS A 64 0.633 9.795 -2.232 1.00 0.00 C ATOM 1014 C LYS A 64 -0.271 9.566 -1.024 1.00 0.00 C ATOM 1015 O LYS A 64 -0.639 10.502 -0.311 1.00 0.00 O ATOM 1016 CB LYS A 64 -0.178 10.271 -3.451 1.00 0.00 C ATOM 1017 CG LYS A 64 -0.665 11.713 -3.369 1.00 0.00 C ATOM 1018 CD LYS A 64 -1.985 11.836 -2.627 1.00 0.00 C ATOM 1019 CE LYS A 64 -2.439 13.284 -2.534 1.00 0.00 C ATOM 1020 NZ LYS A 64 -2.659 13.883 -3.877 1.00 0.00 N ATOM 0 H LYS A 64 0.899 8.020 -3.310 1.00 0.00 H new ATOM 0 HA LYS A 64 1.353 10.571 -1.974 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.436 10.160 -4.345 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -1.041 9.617 -3.574 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.089 12.320 -2.868 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -0.779 12.113 -4.376 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -2.747 11.247 -3.137 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -1.880 11.421 -1.624 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -3.362 13.339 -1.956 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -1.691 13.865 -1.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -3.171 14.782 -3.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -1.741 14.057 -4.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -3.219 13.229 -4.461 1.00 0.00 H new ATOM 1034 N VAL A 65 -0.599 8.303 -0.786 1.00 0.00 N ATOM 1035 CA VAL A 65 -1.470 7.924 0.316 1.00 0.00 C ATOM 1036 C VAL A 65 -0.861 8.307 1.662 1.00 0.00 C ATOM 1037 O VAL A 65 0.341 8.565 1.766 1.00 0.00 O ATOM 1038 CB VAL A 65 -1.767 6.411 0.301 1.00 0.00 C ATOM 1039 CG1 VAL A 65 -2.497 6.032 -0.978 1.00 0.00 C ATOM 1040 CG2 VAL A 65 -0.486 5.604 0.445 1.00 0.00 C ATOM 0 H VAL A 65 -0.271 7.518 -1.348 1.00 0.00 H new ATOM 0 HA VAL A 65 -2.404 8.469 0.183 1.00 0.00 H new ATOM 0 HB VAL A 65 -2.408 6.178 1.152 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -2.701 4.961 -0.977 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -3.437 6.581 -1.037 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -1.877 6.282 -1.839 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -0.723 4.540 0.432 1.00 0.00 H new ATOM 0 HG22 VAL A 65 0.186 5.837 -0.381 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -0.001 5.856 1.388 1.00 0.00 H new ATOM 1050 N LYS A 66 -1.697 8.327 2.689 1.00 0.00 N ATOM 1051 CA LYS A 66 -1.278 8.742 4.023 1.00 0.00 C ATOM 1052 C LYS A 66 -0.518 7.614 4.723 1.00 0.00 C ATOM 1053 O LYS A 66 -0.927 7.134 5.779 1.00 0.00 O ATOM 1054 CB LYS A 66 -2.503 9.152 4.851 1.00 0.00 C ATOM 1055 CG LYS A 66 -3.442 10.112 4.130 1.00 0.00 C ATOM 1056 CD LYS A 66 -2.757 11.422 3.779 1.00 0.00 C ATOM 1057 CE LYS A 66 -3.652 12.306 2.918 1.00 0.00 C ATOM 1058 NZ LYS A 66 -4.924 12.667 3.603 1.00 0.00 N ATOM 0 H LYS A 66 -2.679 8.058 2.624 1.00 0.00 H new ATOM 0 HA LYS A 66 -0.610 9.598 3.929 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -3.058 8.256 5.129 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -2.165 9.617 5.777 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -3.813 9.641 3.219 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -4.308 10.313 4.760 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -2.492 11.952 4.694 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -1.827 11.217 3.248 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -3.113 13.216 2.655 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -3.879 11.789 1.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -5.443 13.362 3.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -5.507 11.814 3.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -4.712 13.078 4.535 1.00 0.00 H new ATOM 1072 N LYS A 67 0.582 7.199 4.109 1.00 0.00 N ATOM 1073 CA LYS A 67 1.395 6.100 4.617 1.00 0.00 C ATOM 1074 C LYS A 67 1.879 6.372 6.037 1.00 0.00 C ATOM 1075 O LYS A 67 2.262 7.493 6.371 1.00 0.00 O ATOM 1076 CB LYS A 67 2.587 5.848 3.681 1.00 0.00 C ATOM 1077 CG LYS A 67 3.292 7.123 3.235 1.00 0.00 C ATOM 1078 CD LYS A 67 4.419 6.841 2.249 1.00 0.00 C ATOM 1079 CE LYS A 67 4.994 8.134 1.685 1.00 0.00 C ATOM 1080 NZ LYS A 67 6.120 7.888 0.746 1.00 0.00 N ATOM 0 H LYS A 67 0.936 7.613 3.247 1.00 0.00 H new ATOM 0 HA LYS A 67 0.772 5.206 4.648 1.00 0.00 H new ATOM 0 HB2 LYS A 67 3.306 5.203 4.187 1.00 0.00 H new ATOM 0 HB3 LYS A 67 2.239 5.308 2.800 1.00 0.00 H new ATOM 0 HG2 LYS A 67 2.568 7.795 2.774 1.00 0.00 H new ATOM 0 HG3 LYS A 67 3.695 7.638 4.107 1.00 0.00 H new ATOM 0 HD2 LYS A 67 5.207 6.276 2.746 1.00 0.00 H new ATOM 0 HD3 LYS A 67 4.046 6.220 1.434 1.00 0.00 H new ATOM 0 HE2 LYS A 67 4.207 8.684 1.169 1.00 0.00 H new ATOM 0 HE3 LYS A 67 5.339 8.764 2.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 6.478 8.796 0.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 6.883 7.386 1.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 5.787 7.309 -0.051 1.00 0.00 H new ATOM 1094 N TYR A 68 1.882 5.327 6.857 1.00 0.00 N ATOM 1095 CA TYR A 68 2.225 5.441 8.276 1.00 0.00 C ATOM 1096 C TYR A 68 3.739 5.538 8.485 1.00 0.00 C ATOM 1097 O TYR A 68 4.215 5.389 9.612 1.00 0.00 O ATOM 1098 CB TYR A 68 1.667 4.236 9.047 1.00 0.00 C ATOM 1099 CG TYR A 68 2.353 2.918 8.732 1.00 0.00 C ATOM 1100 CD1 TYR A 68 2.288 2.355 7.463 1.00 0.00 C ATOM 1101 CD2 TYR A 68 3.076 2.243 9.709 1.00 0.00 C ATOM 1102 CE1 TYR A 68 2.921 1.160 7.177 1.00 0.00 C ATOM 1103 CE2 TYR A 68 3.711 1.047 9.429 1.00 0.00 C ATOM 1104 CZ TYR A 68 3.630 0.510 8.163 1.00 0.00 C ATOM 1105 OH TYR A 68 4.263 -0.682 7.886 1.00 0.00 O ATOM 0 H TYR A 68 1.648 4.379 6.562 1.00 0.00 H new ATOM 0 HA TYR A 68 1.776 6.359 8.656 1.00 0.00 H new ATOM 0 HB2 TYR A 68 1.755 4.431 10.116 1.00 0.00 H new ATOM 0 HB3 TYR A 68 0.604 4.140 8.827 1.00 0.00 H new ATOM 0 HD1 TYR A 68 1.733 2.860 6.686 1.00 0.00 H new ATOM 0 HD2 TYR A 68 3.143 2.660 10.703 1.00 0.00 H new ATOM 0 HE1 TYR A 68 2.860 0.738 6.185 1.00 0.00 H new ATOM 0 HE2 TYR A 68 4.268 0.536 10.200 1.00 0.00 H new ATOM 0 HH TYR A 68 4.718 -1.006 8.691 1.00 0.00 H new