USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=12 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 -165:sc= 0.652 USER MOD Set 1.2: A 13 CYS SG : rot 122:sc= 0.62 USER MOD Set 1.3: A 56 CYS SG : rot -18:sc= -0.564 USER MOD Set 1.4: A 59 CYS SG : rot 64:sc= 3.54 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= -0.0248 K(o=-0.025,f=-0.97) USER MOD Single : A 39 GLN : amide:sc= 0.247 X(o=0.25,f=-0.23) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00643 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 MET CE :methyl -178:sc= -1.13 (180deg=-1.23) USER MOD Single : A 57 THR OG1 : rot 147:sc= 1.17 USER MOD Single : A 58 SER OG : rot 180:sc= -0.378 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 SER OG : rot 91:sc= 0.873 USER MOD Single : A 64 LYS NZ :NH3+ 166:sc= -0.0394 (180deg=-0.244) USER MOD Single : A 66 LYS NZ :NH3+ 173:sc=-0.00894 (180deg=-0.116) 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 -16.361 0.406 -4.628 1.00 0.00 N ATOM 109 CA LYS A 8 -15.027 -0.158 -4.499 1.00 0.00 C ATOM 110 C LYS A 8 -14.012 0.720 -5.213 1.00 0.00 C ATOM 111 O LYS A 8 -13.886 0.695 -6.439 1.00 0.00 O ATOM 112 CB LYS A 8 -14.998 -1.594 -5.034 1.00 0.00 C ATOM 113 CG LYS A 8 -15.902 -2.531 -4.250 1.00 0.00 C ATOM 114 CD LYS A 8 -15.906 -3.936 -4.822 1.00 0.00 C ATOM 115 CE LYS A 8 -16.894 -4.818 -4.079 1.00 0.00 C ATOM 116 NZ LYS A 8 -17.021 -6.165 -4.695 1.00 0.00 N ATOM 0 HA LYS A 8 -14.758 -0.191 -3.443 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -15.302 -1.594 -6.081 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.975 -1.969 -5.000 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -15.574 -2.565 -3.211 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -16.918 -2.137 -4.251 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -16.166 -3.902 -5.880 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.906 -4.364 -4.753 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -16.575 -4.924 -3.042 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -17.870 -4.334 -4.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -17.706 -6.731 -4.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -17.351 -6.068 -5.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -16.096 -6.640 -4.686 1.00 0.00 H new ATOM 130 N ARG A 9 -13.323 1.519 -4.422 1.00 0.00 N ATOM 131 CA ARG A 9 -12.373 2.491 -4.915 1.00 0.00 C ATOM 132 C ARG A 9 -11.213 2.600 -3.942 1.00 0.00 C ATOM 133 O ARG A 9 -11.242 1.996 -2.869 1.00 0.00 O ATOM 134 CB ARG A 9 -13.050 3.864 -5.027 1.00 0.00 C ATOM 135 CG ARG A 9 -13.688 4.305 -3.712 1.00 0.00 C ATOM 136 CD ARG A 9 -13.939 5.805 -3.654 1.00 0.00 C ATOM 137 NE ARG A 9 -14.930 6.262 -4.628 1.00 0.00 N ATOM 138 CZ ARG A 9 -15.662 7.368 -4.466 1.00 0.00 C ATOM 139 NH1 ARG A 9 -15.560 8.076 -3.349 1.00 0.00 N ATOM 140 NH2 ARG A 9 -16.500 7.758 -5.417 1.00 0.00 N ATOM 0 H ARG A 9 -13.410 1.509 -3.406 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.013 2.174 -5.894 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.314 4.605 -5.337 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.813 3.828 -5.804 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.632 3.777 -3.576 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.040 4.017 -2.884 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.274 6.072 -2.652 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.000 6.331 -3.827 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.069 5.709 -5.473 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.922 7.776 -2.612 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.120 8.920 -3.227 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -16.587 7.213 -6.275 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -17.058 8.603 -5.290 1.00 0.00 H new ATOM 154 N CYS A 10 -10.196 3.357 -4.315 1.00 0.00 N ATOM 155 CA CYS A 10 -9.198 3.786 -3.361 1.00 0.00 C ATOM 156 C CYS A 10 -9.852 4.793 -2.437 1.00 0.00 C ATOM 157 O CYS A 10 -10.250 5.873 -2.875 1.00 0.00 O ATOM 158 CB CYS A 10 -7.994 4.421 -4.065 1.00 0.00 C ATOM 159 SG CYS A 10 -6.672 4.952 -2.951 1.00 0.00 S ATOM 0 H CYS A 10 -10.043 3.684 -5.269 1.00 0.00 H new ATOM 0 HA CYS A 10 -8.829 2.927 -2.801 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.586 3.705 -4.778 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.337 5.282 -4.639 1.00 0.00 H new ATOM 0 HG CYS A 10 -5.864 5.748 -3.585 1.00 0.00 H new ATOM 165 N GLU A 11 -9.974 4.436 -1.173 1.00 0.00 N ATOM 166 CA GLU A 11 -10.745 5.229 -0.219 1.00 0.00 C ATOM 167 C GLU A 11 -10.071 6.566 0.075 1.00 0.00 C ATOM 168 O GLU A 11 -10.626 7.422 0.762 1.00 0.00 O ATOM 169 CB GLU A 11 -10.965 4.429 1.064 1.00 0.00 C ATOM 170 CG GLU A 11 -11.659 3.100 0.804 1.00 0.00 C ATOM 171 CD GLU A 11 -12.028 2.351 2.065 1.00 0.00 C ATOM 172 OE1 GLU A 11 -13.149 2.569 2.576 1.00 0.00 O ATOM 173 OE2 GLU A 11 -11.229 1.502 2.516 1.00 0.00 O ATOM 0 H GLU A 11 -9.549 3.598 -0.776 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.714 5.452 -0.664 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -10.004 4.247 1.545 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -11.563 5.019 1.759 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -12.562 3.280 0.221 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.007 2.472 0.196 1.00 0.00 H new ATOM 180 N VAL A 12 -8.877 6.742 -0.465 1.00 0.00 N ATOM 181 CA VAL A 12 -8.145 7.986 -0.312 1.00 0.00 C ATOM 182 C VAL A 12 -8.497 8.975 -1.426 1.00 0.00 C ATOM 183 O VAL A 12 -8.979 10.078 -1.162 1.00 0.00 O ATOM 184 CB VAL A 12 -6.622 7.736 -0.321 1.00 0.00 C ATOM 185 CG1 VAL A 12 -5.857 9.031 -0.094 1.00 0.00 C ATOM 186 CG2 VAL A 12 -6.250 6.697 0.725 1.00 0.00 C ATOM 0 H VAL A 12 -8.392 6.034 -1.016 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.434 8.413 0.648 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.344 7.352 -1.302 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.786 8.828 -0.105 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.100 9.740 -0.885 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.136 9.454 0.871 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.173 6.532 0.706 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.546 7.052 1.712 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.765 5.761 0.507 1.00 0.00 H new ATOM 196 N CYS A 13 -8.275 8.564 -2.671 1.00 0.00 N ATOM 197 CA CYS A 13 -8.422 9.466 -3.811 1.00 0.00 C ATOM 198 C CYS A 13 -9.733 9.239 -4.566 1.00 0.00 C ATOM 199 O CYS A 13 -10.231 10.139 -5.239 1.00 0.00 O ATOM 200 CB CYS A 13 -7.242 9.280 -4.764 1.00 0.00 C ATOM 201 SG CYS A 13 -5.633 9.408 -3.955 1.00 0.00 S ATOM 0 H CYS A 13 -7.993 7.615 -2.917 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.440 10.485 -3.424 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.322 8.304 -5.242 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.303 10.028 -5.554 1.00 0.00 H new ATOM 0 HG CYS A 13 -4.965 8.309 -4.142 1.00 0.00 H new ATOM 207 N GLY A 14 -10.289 8.039 -4.456 1.00 0.00 N ATOM 208 CA GLY A 14 -11.500 7.717 -5.191 1.00 0.00 C ATOM 209 C GLY A 14 -11.212 7.094 -6.542 1.00 0.00 C ATOM 210 O GLY A 14 -12.046 7.143 -7.446 1.00 0.00 O ATOM 0 H GLY A 14 -9.926 7.285 -3.874 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -12.108 7.031 -4.601 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -12.088 8.624 -5.331 1.00 0.00 H new ATOM 214 N LYS A 15 -10.032 6.510 -6.686 1.00 0.00 N ATOM 215 CA LYS A 15 -9.634 5.895 -7.946 1.00 0.00 C ATOM 216 C LYS A 15 -9.971 4.408 -7.957 1.00 0.00 C ATOM 217 O LYS A 15 -10.005 3.769 -6.908 1.00 0.00 O ATOM 218 CB LYS A 15 -8.133 6.091 -8.173 1.00 0.00 C ATOM 219 CG LYS A 15 -7.695 7.551 -8.248 1.00 0.00 C ATOM 220 CD LYS A 15 -8.062 8.205 -9.579 1.00 0.00 C ATOM 221 CE LYS A 15 -9.563 8.420 -9.723 1.00 0.00 C ATOM 222 NZ LYS A 15 -9.913 9.058 -11.014 1.00 0.00 N ATOM 0 H LYS A 15 -9.332 6.448 -5.946 1.00 0.00 H new ATOM 0 HA LYS A 15 -10.187 6.378 -8.752 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.588 5.601 -7.366 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.849 5.591 -9.099 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.158 8.108 -7.433 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.616 7.611 -8.103 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.550 9.164 -9.664 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.706 7.580 -10.398 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.076 7.461 -9.642 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.920 9.043 -8.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.944 9.186 -11.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.445 9.984 -11.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.596 8.452 -11.798 1.00 0.00 H new ATOM 236 N ALA A 16 -10.219 3.869 -9.142 1.00 0.00 N ATOM 237 CA ALA A 16 -10.578 2.465 -9.287 1.00 0.00 C ATOM 238 C ALA A 16 -9.350 1.559 -9.180 1.00 0.00 C ATOM 239 O ALA A 16 -8.254 1.927 -9.605 1.00 0.00 O ATOM 240 CB ALA A 16 -11.285 2.244 -10.620 1.00 0.00 C ATOM 0 H ALA A 16 -10.178 4.385 -10.021 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.254 2.203 -8.473 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -11.550 1.192 -10.721 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.189 2.851 -10.657 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -10.621 2.531 -11.436 1.00 0.00 H new ATOM 246 N PRO A 17 -9.522 0.361 -8.595 1.00 0.00 N ATOM 247 CA PRO A 17 -8.452 -0.636 -8.494 1.00 0.00 C ATOM 248 C PRO A 17 -8.051 -1.180 -9.862 1.00 0.00 C ATOM 249 O PRO A 17 -8.881 -1.267 -10.769 1.00 0.00 O ATOM 250 CB PRO A 17 -9.072 -1.742 -7.639 1.00 0.00 C ATOM 251 CG PRO A 17 -10.543 -1.582 -7.806 1.00 0.00 C ATOM 252 CD PRO A 17 -10.777 -0.109 -7.985 1.00 0.00 C ATOM 0 HA PRO A 17 -7.539 -0.218 -8.069 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -8.743 -2.727 -7.969 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.781 -1.642 -6.593 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -10.902 -2.143 -8.669 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -11.079 -1.960 -6.935 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -11.635 0.087 -8.628 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -10.972 0.386 -7.034 1.00 0.00 H new ATOM 260 N ARG A 18 -6.787 -1.556 -10.011 1.00 0.00 N ATOM 261 CA ARG A 18 -6.283 -1.994 -11.303 1.00 0.00 C ATOM 262 C ARG A 18 -5.102 -2.946 -11.174 1.00 0.00 C ATOM 263 O ARG A 18 -4.019 -2.552 -10.723 1.00 0.00 O ATOM 264 CB ARG A 18 -5.889 -0.786 -12.160 1.00 0.00 C ATOM 265 CG ARG A 18 -5.063 0.253 -11.421 1.00 0.00 C ATOM 266 CD ARG A 18 -4.691 1.409 -12.330 1.00 0.00 C ATOM 267 NE ARG A 18 -5.863 2.029 -12.948 1.00 0.00 N ATOM 268 CZ ARG A 18 -5.822 3.167 -13.637 1.00 0.00 C ATOM 269 NH1 ARG A 18 -4.677 3.833 -13.754 1.00 0.00 N ATOM 270 NH2 ARG A 18 -6.929 3.641 -14.200 1.00 0.00 N ATOM 0 H ARG A 18 -6.098 -1.566 -9.259 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.091 -2.540 -11.790 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.325 -1.136 -13.025 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.794 -0.312 -12.540 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.626 0.627 -10.565 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.158 -0.210 -11.029 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.146 2.159 -11.756 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.018 1.053 -13.110 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.764 1.562 -12.845 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.830 3.472 -13.316 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.646 4.705 -14.282 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.808 3.133 -14.104 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.899 4.513 -14.728 1.00 0.00 H new ATOM 560 N PRO A 36 -7.848 -8.754 -4.616 1.00 0.00 N ATOM 561 CA PRO A 36 -7.428 -9.214 -5.937 1.00 0.00 C ATOM 562 C PRO A 36 -7.211 -8.063 -6.919 1.00 0.00 C ATOM 563 O PRO A 36 -6.593 -8.232 -7.967 1.00 0.00 O ATOM 564 CB PRO A 36 -8.602 -10.084 -6.375 1.00 0.00 C ATOM 565 CG PRO A 36 -9.803 -9.475 -5.723 1.00 0.00 C ATOM 566 CD PRO A 36 -9.320 -8.739 -4.493 1.00 0.00 C ATOM 0 HA PRO A 36 -6.471 -9.735 -5.911 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.704 -10.091 -7.460 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.465 -11.119 -6.061 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.307 -8.792 -6.407 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.525 -10.245 -5.452 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.707 -7.720 -4.461 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.648 -9.233 -3.579 1.00 0.00 H new ATOM 574 N ASN A 37 -7.737 -6.896 -6.568 1.00 0.00 N ATOM 575 CA ASN A 37 -7.611 -5.700 -7.399 1.00 0.00 C ATOM 576 C ASN A 37 -7.212 -4.525 -6.520 1.00 0.00 C ATOM 577 O ASN A 37 -6.314 -3.753 -6.844 1.00 0.00 O ATOM 578 CB ASN A 37 -8.934 -5.378 -8.112 1.00 0.00 C ATOM 579 CG ASN A 37 -9.454 -6.522 -8.964 1.00 0.00 C ATOM 580 OD1 ASN A 37 -10.198 -7.379 -8.485 1.00 0.00 O ATOM 581 ND2 ASN A 37 -9.087 -6.536 -10.237 1.00 0.00 N ATOM 0 H ASN A 37 -8.260 -6.750 -5.705 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.850 -5.882 -8.158 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -9.686 -5.119 -7.367 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -8.794 -4.500 -8.742 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -9.422 -7.274 -10.856 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.469 -5.809 -10.598 1.00 0.00 H new ATOM 588 N LEU A 38 -7.918 -4.401 -5.407 1.00 0.00 N ATOM 589 CA LEU A 38 -7.603 -3.421 -4.385 1.00 0.00 C ATOM 590 C LEU A 38 -6.550 -3.970 -3.447 1.00 0.00 C ATOM 591 O LEU A 38 -6.438 -5.180 -3.291 1.00 0.00 O ATOM 592 CB LEU A 38 -8.855 -3.095 -3.581 1.00 0.00 C ATOM 593 CG LEU A 38 -9.730 -1.974 -4.147 1.00 0.00 C ATOM 594 CD1 LEU A 38 -11.065 -1.920 -3.422 1.00 0.00 C ATOM 595 CD2 LEU A 38 -9.012 -0.636 -4.040 1.00 0.00 C ATOM 0 H LEU A 38 -8.728 -4.981 -5.188 1.00 0.00 H new ATOM 0 HA LEU A 38 -7.228 -2.520 -4.870 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -9.460 -3.998 -3.501 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -8.555 -2.822 -2.569 1.00 0.00 H new ATOM 0 HG LEU A 38 -9.920 -2.183 -5.200 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -11.673 -1.117 -3.838 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -11.585 -2.870 -3.546 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -10.896 -1.734 -2.361 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -9.647 0.151 -4.447 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -8.794 -0.422 -2.993 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -8.080 -0.677 -4.603 1.00 0.00 H new ATOM 607 N GLN A 39 -5.784 -3.090 -2.837 1.00 0.00 N ATOM 608 CA GLN A 39 -4.826 -3.492 -1.823 1.00 0.00 C ATOM 609 C GLN A 39 -5.155 -2.811 -0.502 1.00 0.00 C ATOM 610 O GLN A 39 -5.020 -1.597 -0.370 1.00 0.00 O ATOM 611 CB GLN A 39 -3.401 -3.140 -2.250 1.00 0.00 C ATOM 612 CG GLN A 39 -2.891 -3.937 -3.442 1.00 0.00 C ATOM 613 CD GLN A 39 -2.855 -5.429 -3.177 1.00 0.00 C ATOM 614 OE1 GLN A 39 -1.875 -5.953 -2.657 1.00 0.00 O ATOM 615 NE2 GLN A 39 -3.921 -6.123 -3.535 1.00 0.00 N ATOM 0 H GLN A 39 -5.805 -2.088 -3.025 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.890 -4.573 -1.698 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -3.358 -2.078 -2.492 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.731 -3.301 -1.406 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -3.528 -3.741 -4.304 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.889 -3.594 -3.701 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.716 -5.651 -3.965 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.948 -7.131 -3.382 1.00 0.00 H new ATOM 624 N LYS A 40 -5.621 -3.590 0.463 1.00 0.00 N ATOM 625 CA LYS A 40 -5.932 -3.045 1.774 1.00 0.00 C ATOM 626 C LYS A 40 -4.671 -2.993 2.624 1.00 0.00 C ATOM 627 O LYS A 40 -4.157 -4.028 3.050 1.00 0.00 O ATOM 628 CB LYS A 40 -6.996 -3.881 2.487 1.00 0.00 C ATOM 629 CG LYS A 40 -8.307 -3.998 1.723 1.00 0.00 C ATOM 630 CD LYS A 40 -9.416 -4.578 2.597 1.00 0.00 C ATOM 631 CE LYS A 40 -9.103 -5.998 3.051 1.00 0.00 C ATOM 632 NZ LYS A 40 -10.110 -6.503 4.021 1.00 0.00 N ATOM 0 H LYS A 40 -5.790 -4.591 0.364 1.00 0.00 H new ATOM 0 HA LYS A 40 -6.326 -2.038 1.635 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.600 -4.881 2.663 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -7.195 -3.440 3.464 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.606 -3.015 1.359 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -8.164 -4.632 0.848 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -9.559 -3.942 3.470 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -10.354 -4.574 2.042 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -9.071 -6.658 2.184 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.114 -6.024 3.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -9.862 -7.472 4.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.123 -5.888 4.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -11.050 -6.503 3.577 1.00 0.00 H new ATOM 646 N VAL A 41 -4.184 -1.792 2.869 1.00 0.00 N ATOM 647 CA VAL A 41 -2.966 -1.608 3.641 1.00 0.00 C ATOM 648 C VAL A 41 -3.220 -0.687 4.824 1.00 0.00 C ATOM 649 O VAL A 41 -4.250 -0.010 4.889 1.00 0.00 O ATOM 650 CB VAL A 41 -1.814 -1.039 2.782 1.00 0.00 C ATOM 651 CG1 VAL A 41 -1.433 -2.012 1.677 1.00 0.00 C ATOM 652 CG2 VAL A 41 -2.191 0.316 2.199 1.00 0.00 C ATOM 0 H VAL A 41 -4.613 -0.925 2.544 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.665 -2.592 4.000 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.947 -0.901 3.428 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.620 -1.591 1.085 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.110 -2.955 2.118 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.296 -2.189 1.035 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.365 0.696 1.598 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.076 0.209 1.572 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.403 1.014 3.009 1.00 0.00 H new ATOM 662 N ARG A 42 -2.288 -0.674 5.765 1.00 0.00 N ATOM 663 CA ARG A 42 -2.410 0.171 6.942 1.00 0.00 C ATOM 664 C ARG A 42 -1.826 1.547 6.657 1.00 0.00 C ATOM 665 O ARG A 42 -0.620 1.682 6.432 1.00 0.00 O ATOM 666 CB ARG A 42 -1.660 -0.435 8.133 1.00 0.00 C ATOM 667 CG ARG A 42 -2.045 -1.864 8.486 1.00 0.00 C ATOM 668 CD ARG A 42 -1.132 -2.401 9.577 1.00 0.00 C ATOM 669 NE ARG A 42 -1.429 -3.786 9.943 1.00 0.00 N ATOM 670 CZ ARG A 42 -0.687 -4.494 10.793 1.00 0.00 C ATOM 671 NH1 ARG A 42 0.404 -3.959 11.327 1.00 0.00 N ATOM 672 NH2 ARG A 42 -1.024 -5.739 11.107 1.00 0.00 N ATOM 0 H ARG A 42 -1.439 -1.239 5.736 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.470 0.251 7.185 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -0.591 -0.406 7.921 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.829 0.195 9.006 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.082 -1.897 8.821 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -1.976 -2.496 7.601 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -0.097 -2.334 9.242 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -1.222 -1.770 10.461 1.00 0.00 H new ATOM 0 HE ARG A 42 -2.246 -4.232 9.526 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.674 -3.005 11.087 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.972 -4.501 11.978 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -1.857 -6.161 10.696 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -0.450 -6.274 11.759 1.00 0.00 H new ATOM 686 N VAL A 43 -2.670 2.564 6.660 1.00 0.00 N ATOM 687 CA VAL A 43 -2.208 3.925 6.468 1.00 0.00 C ATOM 688 C VAL A 43 -2.425 4.743 7.734 1.00 0.00 C ATOM 689 O VAL A 43 -3.353 4.489 8.501 1.00 0.00 O ATOM 690 CB VAL A 43 -2.903 4.620 5.275 1.00 0.00 C ATOM 691 CG1 VAL A 43 -2.573 3.913 3.970 1.00 0.00 C ATOM 692 CG2 VAL A 43 -4.408 4.679 5.478 1.00 0.00 C ATOM 0 H VAL A 43 -3.677 2.472 6.793 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.143 3.869 6.243 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.526 5.641 5.220 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.073 4.420 3.145 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.495 3.933 3.808 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.914 2.879 4.020 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.871 5.173 4.624 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.803 3.667 5.570 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.631 5.239 6.386 1.00 0.00 H new ATOM 702 N VAL A 44 -1.550 5.706 7.958 1.00 0.00 N ATOM 703 CA VAL A 44 -1.659 6.568 9.125 1.00 0.00 C ATOM 704 C VAL A 44 -2.234 7.919 8.735 1.00 0.00 C ATOM 705 O VAL A 44 -1.716 8.594 7.845 1.00 0.00 O ATOM 706 CB VAL A 44 -0.294 6.762 9.817 1.00 0.00 C ATOM 707 CG1 VAL A 44 -0.415 7.695 11.014 1.00 0.00 C ATOM 708 CG2 VAL A 44 0.276 5.420 10.243 1.00 0.00 C ATOM 0 H VAL A 44 -0.757 5.912 7.350 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.331 6.079 9.831 1.00 0.00 H new ATOM 0 HB VAL A 44 0.388 7.221 9.101 1.00 0.00 H new ATOM 0 HG11 VAL A 44 0.562 7.814 11.483 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.779 8.667 10.682 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -1.115 7.273 11.735 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.239 5.572 10.730 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.410 4.938 10.939 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.409 4.786 9.366 1.00 0.00 H new ATOM 718 N LEU A 45 -3.309 8.295 9.396 1.00 0.00 N ATOM 719 CA LEU A 45 -3.984 9.549 9.127 1.00 0.00 C ATOM 720 C LEU A 45 -3.327 10.690 9.896 1.00 0.00 C ATOM 721 O LEU A 45 -2.834 10.485 11.005 1.00 0.00 O ATOM 722 CB LEU A 45 -5.457 9.433 9.525 1.00 0.00 C ATOM 723 CG LEU A 45 -6.271 8.419 8.715 1.00 0.00 C ATOM 724 CD1 LEU A 45 -7.709 8.371 9.210 1.00 0.00 C ATOM 725 CD2 LEU A 45 -6.225 8.753 7.230 1.00 0.00 C ATOM 0 H LEU A 45 -3.740 7.740 10.135 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.910 9.765 8.061 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.512 9.161 10.579 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.923 10.413 9.424 1.00 0.00 H new ATOM 0 HG LEU A 45 -5.826 7.434 8.855 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -8.272 7.645 8.623 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -7.723 8.078 10.260 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.164 9.356 9.103 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.810 8.020 6.674 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.641 9.747 7.068 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.192 8.731 6.884 1.00 0.00 H new ATOM 737 N PRO A 46 -3.307 11.904 9.316 1.00 0.00 N ATOM 738 CA PRO A 46 -2.763 13.096 9.984 1.00 0.00 C ATOM 739 C PRO A 46 -3.489 13.394 11.293 1.00 0.00 C ATOM 740 O PRO A 46 -2.959 14.070 12.178 1.00 0.00 O ATOM 741 CB PRO A 46 -3.004 14.221 8.970 1.00 0.00 C ATOM 742 CG PRO A 46 -3.151 13.529 7.660 1.00 0.00 C ATOM 743 CD PRO A 46 -3.796 12.208 7.963 1.00 0.00 C ATOM 0 HA PRO A 46 -1.714 12.972 10.254 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.899 14.792 9.218 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.171 14.924 8.954 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -3.764 14.115 6.975 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -2.182 13.390 7.181 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -4.884 12.273 7.932 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -3.502 11.441 7.246 1.00 0.00 H new ATOM 751 N ASP A 47 -4.707 12.877 11.395 1.00 0.00 N ATOM 752 CA ASP A 47 -5.511 12.984 12.605 1.00 0.00 C ATOM 753 C ASP A 47 -4.862 12.207 13.750 1.00 0.00 C ATOM 754 O ASP A 47 -5.035 12.536 14.923 1.00 0.00 O ATOM 755 CB ASP A 47 -6.914 12.438 12.337 1.00 0.00 C ATOM 756 CG ASP A 47 -7.878 12.694 13.477 1.00 0.00 C ATOM 757 OD1 ASP A 47 -8.417 13.818 13.553 1.00 0.00 O ATOM 758 OD2 ASP A 47 -8.130 11.774 14.281 1.00 0.00 O ATOM 0 H ASP A 47 -5.166 12.370 10.638 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.577 14.033 12.892 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.307 12.893 11.428 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.852 11.365 12.156 1.00 0.00 H new ATOM 763 N GLY A 48 -4.090 11.190 13.392 1.00 0.00 N ATOM 764 CA GLY A 48 -3.438 10.360 14.384 1.00 0.00 C ATOM 765 C GLY A 48 -3.954 8.937 14.365 1.00 0.00 C ATOM 766 O GLY A 48 -3.502 8.088 15.139 1.00 0.00 O ATOM 0 H GLY A 48 -3.903 10.924 12.425 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.363 10.358 14.204 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -3.594 10.789 15.374 1.00 0.00 H new ATOM 770 N THR A 49 -4.905 8.675 13.483 1.00 0.00 N ATOM 771 CA THR A 49 -5.543 7.378 13.405 1.00 0.00 C ATOM 772 C THR A 49 -4.766 6.430 12.501 1.00 0.00 C ATOM 773 O THR A 49 -4.108 6.855 11.550 1.00 0.00 O ATOM 774 CB THR A 49 -6.971 7.513 12.856 1.00 0.00 C ATOM 775 OG1 THR A 49 -7.442 8.852 13.061 1.00 0.00 O ATOM 776 CG2 THR A 49 -7.913 6.527 13.536 1.00 0.00 C ATOM 0 H THR A 49 -5.253 9.354 12.806 1.00 0.00 H new ATOM 0 HA THR A 49 -5.567 6.971 14.416 1.00 0.00 H new ATOM 0 HB THR A 49 -6.952 7.289 11.789 1.00 0.00 H new ATOM 0 HG1 THR A 49 -8.353 8.936 12.709 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.917 6.644 13.129 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.565 5.509 13.358 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.931 6.722 14.608 1.00 0.00 H new ATOM 784 N ILE A 50 -4.847 5.151 12.813 1.00 0.00 N ATOM 785 CA ILE A 50 -4.292 4.116 11.956 1.00 0.00 C ATOM 786 C ILE A 50 -5.434 3.311 11.356 1.00 0.00 C ATOM 787 O ILE A 50 -6.165 2.622 12.073 1.00 0.00 O ATOM 788 CB ILE A 50 -3.324 3.181 12.712 1.00 0.00 C ATOM 789 CG1 ILE A 50 -2.138 3.980 13.263 1.00 0.00 C ATOM 790 CG2 ILE A 50 -2.837 2.062 11.796 1.00 0.00 C ATOM 791 CD1 ILE A 50 -1.113 3.130 13.979 1.00 0.00 C ATOM 0 H ILE A 50 -5.295 4.800 13.660 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.712 4.601 11.171 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.858 2.730 13.549 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.651 4.505 12.441 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.511 4.740 13.950 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -2.156 1.413 12.346 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -3.690 1.480 11.447 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -2.317 2.493 10.940 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -0.304 3.764 14.341 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -1.584 2.625 14.823 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -0.711 2.387 13.290 1.00 0.00 H new ATOM 803 N LYS A 51 -5.600 3.417 10.054 1.00 0.00 N ATOM 804 CA LYS A 51 -6.742 2.827 9.385 1.00 0.00 C ATOM 805 C LYS A 51 -6.306 1.981 8.203 1.00 0.00 C ATOM 806 O LYS A 51 -5.495 2.410 7.381 1.00 0.00 O ATOM 807 CB LYS A 51 -7.683 3.937 8.917 1.00 0.00 C ATOM 808 CG LYS A 51 -8.829 3.475 8.026 1.00 0.00 C ATOM 809 CD LYS A 51 -9.875 2.671 8.784 1.00 0.00 C ATOM 810 CE LYS A 51 -11.054 2.321 7.886 1.00 0.00 C ATOM 811 NZ LYS A 51 -12.141 1.643 8.638 1.00 0.00 N ATOM 0 H LYS A 51 -4.955 3.909 9.435 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.261 2.177 10.089 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.101 4.432 9.793 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.100 4.683 8.377 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.304 4.345 7.572 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.430 2.869 7.213 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.425 1.757 9.172 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.225 3.243 9.643 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.443 3.230 7.426 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.715 1.675 7.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.925 1.422 7.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.777 0.763 9.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.483 2.270 9.394 1.00 0.00 H new ATOM 825 N ARG A 52 -6.826 0.771 8.138 1.00 0.00 N ATOM 826 CA ARG A 52 -6.652 -0.066 6.964 1.00 0.00 C ATOM 827 C ARG A 52 -7.657 0.353 5.908 1.00 0.00 C ATOM 828 O ARG A 52 -8.867 0.236 6.112 1.00 0.00 O ATOM 829 CB ARG A 52 -6.857 -1.544 7.283 1.00 0.00 C ATOM 830 CG ARG A 52 -5.938 -2.097 8.352 1.00 0.00 C ATOM 831 CD ARG A 52 -6.015 -3.612 8.369 1.00 0.00 C ATOM 832 NE ARG A 52 -5.456 -4.196 9.585 1.00 0.00 N ATOM 833 CZ ARG A 52 -4.759 -5.328 9.609 1.00 0.00 C ATOM 834 NH1 ARG A 52 -4.416 -5.928 8.473 1.00 0.00 N ATOM 835 NH2 ARG A 52 -4.381 -5.847 10.770 1.00 0.00 N ATOM 0 H ARG A 52 -7.374 0.344 8.885 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.631 0.063 6.606 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -7.890 -1.693 7.599 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -6.717 -2.121 6.369 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.913 -1.779 8.162 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -6.220 -1.699 9.327 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -7.056 -3.919 8.270 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -5.483 -4.008 7.504 1.00 0.00 H new ATOM 0 HE ARG A 52 -5.609 -3.707 10.467 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -4.688 -5.520 7.579 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -3.881 -6.796 8.496 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -4.625 -5.378 11.642 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -3.846 -6.715 10.791 1.00 0.00 H new ATOM 849 N MET A 53 -7.172 0.846 4.790 1.00 0.00 N ATOM 850 CA MET A 53 -8.063 1.298 3.732 1.00 0.00 C ATOM 851 C MET A 53 -7.772 0.597 2.420 1.00 0.00 C ATOM 852 O MET A 53 -6.681 0.062 2.207 1.00 0.00 O ATOM 853 CB MET A 53 -8.000 2.821 3.545 1.00 0.00 C ATOM 854 CG MET A 53 -8.773 3.591 4.604 1.00 0.00 C ATOM 855 SD MET A 53 -9.009 5.334 4.183 1.00 0.00 S ATOM 856 CE MET A 53 -7.321 5.924 4.154 1.00 0.00 C ATOM 0 H MET A 53 -6.178 0.946 4.586 1.00 0.00 H new ATOM 0 HA MET A 53 -9.074 1.036 4.043 1.00 0.00 H new ATOM 0 HB2 MET A 53 -6.958 3.139 3.563 1.00 0.00 H new ATOM 0 HB3 MET A 53 -8.394 3.076 2.561 1.00 0.00 H new ATOM 0 HG2 MET A 53 -9.747 3.123 4.747 1.00 0.00 H new ATOM 0 HG3 MET A 53 -8.244 3.521 5.554 1.00 0.00 H new ATOM 0 HE1 MET A 53 -7.313 6.993 3.943 1.00 0.00 H new ATOM 0 HE2 MET A 53 -6.855 5.742 5.123 1.00 0.00 H new ATOM 0 HE3 MET A 53 -6.765 5.397 3.379 1.00 0.00 H new ATOM 866 N ARG A 54 -8.778 0.583 1.563 1.00 0.00 N ATOM 867 CA ARG A 54 -8.653 0.010 0.235 1.00 0.00 C ATOM 868 C ARG A 54 -7.910 0.980 -0.677 1.00 0.00 C ATOM 869 O ARG A 54 -8.428 2.041 -1.023 1.00 0.00 O ATOM 870 CB ARG A 54 -10.044 -0.298 -0.325 1.00 0.00 C ATOM 871 CG ARG A 54 -10.792 -1.379 0.450 1.00 0.00 C ATOM 872 CD ARG A 54 -12.274 -1.401 0.103 1.00 0.00 C ATOM 873 NE ARG A 54 -12.956 -0.212 0.596 1.00 0.00 N ATOM 874 CZ ARG A 54 -14.185 0.156 0.244 1.00 0.00 C ATOM 875 NH1 ARG A 54 -14.907 -0.588 -0.585 1.00 0.00 N ATOM 876 NH2 ARG A 54 -14.696 1.268 0.740 1.00 0.00 N ATOM 0 H ARG A 54 -9.701 0.967 1.767 1.00 0.00 H new ATOM 0 HA ARG A 54 -8.085 -0.919 0.290 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.638 0.616 -0.321 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.946 -0.611 -1.365 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -10.353 -2.352 0.231 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.672 -1.208 1.520 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -12.395 -1.469 -0.978 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.736 -2.290 0.532 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.456 0.381 1.258 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -14.521 -1.454 -0.961 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -15.848 -0.294 -0.846 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -14.149 1.836 1.387 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.637 1.559 0.476 1.00 0.00 H new ATOM 890 N VAL A 55 -6.685 0.629 -1.032 1.00 0.00 N ATOM 891 CA VAL A 55 -5.841 1.501 -1.836 1.00 0.00 C ATOM 892 C VAL A 55 -5.602 0.891 -3.216 1.00 0.00 C ATOM 893 O VAL A 55 -5.457 -0.324 -3.352 1.00 0.00 O ATOM 894 CB VAL A 55 -4.488 1.762 -1.134 1.00 0.00 C ATOM 895 CG1 VAL A 55 -3.637 2.739 -1.931 1.00 0.00 C ATOM 896 CG2 VAL A 55 -4.710 2.281 0.280 1.00 0.00 C ATOM 0 H VAL A 55 -6.250 -0.257 -0.775 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.359 2.453 -1.954 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.952 0.815 -1.077 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.692 2.904 -1.414 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.442 2.328 -2.921 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.167 3.687 -2.030 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.747 2.459 0.758 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.273 3.213 0.241 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.269 1.543 0.855 1.00 0.00 H new ATOM 906 N CYS A 56 -5.587 1.738 -4.237 1.00 0.00 N ATOM 907 CA CYS A 56 -5.331 1.293 -5.601 1.00 0.00 C ATOM 908 C CYS A 56 -3.835 1.351 -5.914 1.00 0.00 C ATOM 909 O CYS A 56 -3.086 2.081 -5.261 1.00 0.00 O ATOM 910 CB CYS A 56 -6.110 2.159 -6.594 1.00 0.00 C ATOM 911 SG CYS A 56 -5.674 3.916 -6.547 1.00 0.00 S ATOM 0 H CYS A 56 -5.750 2.741 -4.146 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.665 0.260 -5.695 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.939 1.780 -7.602 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -7.176 2.055 -6.391 1.00 0.00 H new ATOM 0 HG CYS A 56 -5.059 4.181 -5.433 1.00 0.00 H new ATOM 917 N THR A 57 -3.419 0.596 -6.927 1.00 0.00 N ATOM 918 CA THR A 57 -2.012 0.492 -7.315 1.00 0.00 C ATOM 919 C THR A 57 -1.415 1.850 -7.695 1.00 0.00 C ATOM 920 O THR A 57 -0.230 2.100 -7.467 1.00 0.00 O ATOM 921 CB THR A 57 -1.875 -0.470 -8.505 1.00 0.00 C ATOM 922 OG1 THR A 57 -2.903 -1.469 -8.428 1.00 0.00 O ATOM 923 CG2 THR A 57 -0.510 -1.139 -8.508 1.00 0.00 C ATOM 0 H THR A 57 -4.048 0.037 -7.504 1.00 0.00 H new ATOM 0 HA THR A 57 -1.463 0.114 -6.453 1.00 0.00 H new ATOM 0 HB THR A 57 -1.979 0.100 -9.428 1.00 0.00 H new ATOM 0 HG1 THR A 57 -3.174 -1.730 -9.333 1.00 0.00 H new ATOM 0 HG21 THR A 57 -0.438 -1.815 -9.360 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.268 -0.379 -8.581 1.00 0.00 H new ATOM 0 HG23 THR A 57 -0.380 -1.704 -7.585 1.00 0.00 H new ATOM 931 N SER A 58 -2.237 2.720 -8.265 1.00 0.00 N ATOM 932 CA SER A 58 -1.790 4.046 -8.670 1.00 0.00 C ATOM 933 C SER A 58 -1.291 4.843 -7.462 1.00 0.00 C ATOM 934 O SER A 58 -0.293 5.569 -7.539 1.00 0.00 O ATOM 935 CB SER A 58 -2.941 4.777 -9.353 1.00 0.00 C ATOM 936 OG SER A 58 -3.554 3.945 -10.325 1.00 0.00 O ATOM 0 H SER A 58 -3.220 2.531 -8.458 1.00 0.00 H new ATOM 0 HA SER A 58 -0.960 3.945 -9.369 1.00 0.00 H new ATOM 0 HB2 SER A 58 -3.678 5.081 -8.610 1.00 0.00 H new ATOM 0 HB3 SER A 58 -2.571 5.687 -9.826 1.00 0.00 H new ATOM 0 HG SER A 58 -4.291 4.429 -10.752 1.00 0.00 H new ATOM 942 N CYS A 59 -1.986 4.688 -6.340 1.00 0.00 N ATOM 943 CA CYS A 59 -1.597 5.332 -5.100 1.00 0.00 C ATOM 944 C CYS A 59 -0.402 4.616 -4.480 1.00 0.00 C ATOM 945 O CYS A 59 0.458 5.249 -3.863 1.00 0.00 O ATOM 946 CB CYS A 59 -2.777 5.340 -4.129 1.00 0.00 C ATOM 947 SG CYS A 59 -4.198 6.298 -4.704 1.00 0.00 S ATOM 0 H CYS A 59 -2.828 4.116 -6.269 1.00 0.00 H new ATOM 0 HA CYS A 59 -1.306 6.361 -5.312 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.093 4.312 -3.950 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.444 5.742 -3.172 1.00 0.00 H new ATOM 0 HG CYS A 59 -4.686 5.749 -5.777 1.00 0.00 H new ATOM 953 N LEU A 60 -0.361 3.297 -4.658 1.00 0.00 N ATOM 954 CA LEU A 60 0.723 2.468 -4.143 1.00 0.00 C ATOM 955 C LEU A 60 2.067 2.874 -4.745 1.00 0.00 C ATOM 956 O LEU A 60 3.019 3.157 -4.018 1.00 0.00 O ATOM 957 CB LEU A 60 0.441 0.993 -4.442 1.00 0.00 C ATOM 958 CG LEU A 60 -0.754 0.386 -3.700 1.00 0.00 C ATOM 959 CD1 LEU A 60 -0.966 -1.054 -4.131 1.00 0.00 C ATOM 960 CD2 LEU A 60 -0.544 0.454 -2.195 1.00 0.00 C ATOM 0 H LEU A 60 -1.078 2.775 -5.163 1.00 0.00 H new ATOM 0 HA LEU A 60 0.777 2.616 -3.064 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.275 0.883 -5.514 1.00 0.00 H new ATOM 0 HB3 LEU A 60 1.331 0.414 -4.196 1.00 0.00 H new ATOM 0 HG LEU A 60 -1.642 0.965 -3.952 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.818 -1.472 -3.596 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.159 -1.088 -5.203 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -0.073 -1.637 -3.904 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.404 0.018 -1.688 1.00 0.00 H new ATOM 0 HD22 LEU A 60 0.355 -0.101 -1.928 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.432 1.494 -1.890 1.00 0.00 H new ATOM 972 N LYS A 61 2.128 2.921 -6.069 1.00 0.00 N ATOM 973 CA LYS A 61 3.363 3.263 -6.774 1.00 0.00 C ATOM 974 C LYS A 61 3.849 4.656 -6.396 1.00 0.00 C ATOM 975 O LYS A 61 5.011 4.849 -6.035 1.00 0.00 O ATOM 976 CB LYS A 61 3.149 3.230 -8.288 1.00 0.00 C ATOM 977 CG LYS A 61 2.769 1.875 -8.853 1.00 0.00 C ATOM 978 CD LYS A 61 2.725 1.933 -10.369 1.00 0.00 C ATOM 979 CE LYS A 61 2.375 0.592 -10.981 1.00 0.00 C ATOM 980 NZ LYS A 61 2.488 0.629 -12.461 1.00 0.00 N ATOM 0 H LYS A 61 1.336 2.726 -6.681 1.00 0.00 H new ATOM 0 HA LYS A 61 4.109 2.524 -6.483 1.00 0.00 H new ATOM 0 HB2 LYS A 61 2.368 3.946 -8.545 1.00 0.00 H new ATOM 0 HB3 LYS A 61 4.063 3.567 -8.776 1.00 0.00 H new ATOM 0 HG2 LYS A 61 3.490 1.124 -8.531 1.00 0.00 H new ATOM 0 HG3 LYS A 61 1.797 1.571 -8.465 1.00 0.00 H new ATOM 0 HD2 LYS A 61 1.991 2.676 -10.682 1.00 0.00 H new ATOM 0 HD3 LYS A 61 3.693 2.262 -10.747 1.00 0.00 H new ATOM 0 HE2 LYS A 61 3.038 -0.176 -10.583 1.00 0.00 H new ATOM 0 HE3 LYS A 61 1.359 0.315 -10.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 2.242 -0.303 -12.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 1.837 1.346 -12.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 3.464 0.870 -12.729 1.00 0.00 H new ATOM 994 N SER A 62 2.944 5.619 -6.480 1.00 0.00 N ATOM 995 CA SER A 62 3.292 7.019 -6.299 1.00 0.00 C ATOM 996 C SER A 62 3.560 7.361 -4.834 1.00 0.00 C ATOM 997 O SER A 62 4.172 8.387 -4.531 1.00 0.00 O ATOM 998 CB SER A 62 2.158 7.891 -6.833 1.00 0.00 C ATOM 999 OG SER A 62 1.758 7.465 -8.125 1.00 0.00 O ATOM 0 H SER A 62 1.956 5.454 -6.674 1.00 0.00 H new ATOM 0 HA SER A 62 4.212 7.211 -6.852 1.00 0.00 H new ATOM 0 HB2 SER A 62 1.308 7.847 -6.152 1.00 0.00 H new ATOM 0 HB3 SER A 62 2.481 8.931 -6.872 1.00 0.00 H new ATOM 0 HG SER A 62 1.034 6.810 -8.044 1.00 0.00 H new ATOM 1005 N GLY A 63 3.108 6.499 -3.926 1.00 0.00 N ATOM 1006 CA GLY A 63 3.210 6.797 -2.508 1.00 0.00 C ATOM 1007 C GLY A 63 2.353 7.986 -2.144 1.00 0.00 C ATOM 1008 O GLY A 63 2.747 8.842 -1.353 1.00 0.00 O ATOM 0 H GLY A 63 2.674 5.602 -4.146 1.00 0.00 H new ATOM 0 HA2 GLY A 63 2.900 5.929 -1.927 1.00 0.00 H new ATOM 0 HA3 GLY A 63 4.249 7.000 -2.249 1.00 0.00 H new ATOM 1012 N LYS A 64 1.165 8.021 -2.733 1.00 0.00 N ATOM 1013 CA LYS A 64 0.256 9.148 -2.589 1.00 0.00 C ATOM 1014 C LYS A 64 -0.366 9.163 -1.197 1.00 0.00 C ATOM 1015 O LYS A 64 -0.937 10.159 -0.763 1.00 0.00 O ATOM 1016 CB LYS A 64 -0.819 9.062 -3.677 1.00 0.00 C ATOM 1017 CG LYS A 64 -1.666 10.312 -3.824 1.00 0.00 C ATOM 1018 CD LYS A 64 -2.423 10.302 -5.143 1.00 0.00 C ATOM 1019 CE LYS A 64 -3.271 11.546 -5.320 1.00 0.00 C ATOM 1020 NZ LYS A 64 -2.461 12.790 -5.263 1.00 0.00 N ATOM 0 H LYS A 64 0.806 7.270 -3.323 1.00 0.00 H new ATOM 0 HA LYS A 64 0.807 10.081 -2.707 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -0.336 8.851 -4.631 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -1.474 8.218 -3.458 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -2.371 10.378 -2.996 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -1.030 11.196 -3.772 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -1.714 10.226 -5.967 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -3.061 9.419 -5.189 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -3.791 11.496 -6.277 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -4.035 11.576 -4.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -3.025 13.588 -5.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -2.180 12.976 -4.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -1.610 12.678 -5.851 1.00 0.00 H new ATOM 1034 N VAL A 65 -0.232 8.048 -0.498 1.00 0.00 N ATOM 1035 CA VAL A 65 -0.745 7.925 0.855 1.00 0.00 C ATOM 1036 C VAL A 65 0.407 7.904 1.853 1.00 0.00 C ATOM 1037 O VAL A 65 1.547 7.618 1.479 1.00 0.00 O ATOM 1038 CB VAL A 65 -1.597 6.646 1.020 1.00 0.00 C ATOM 1039 CG1 VAL A 65 -2.804 6.693 0.097 1.00 0.00 C ATOM 1040 CG2 VAL A 65 -0.769 5.396 0.747 1.00 0.00 C ATOM 0 H VAL A 65 0.231 7.210 -0.849 1.00 0.00 H new ATOM 0 HA VAL A 65 -1.381 8.788 1.049 1.00 0.00 H new ATOM 0 HB VAL A 65 -1.944 6.602 2.052 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -3.395 5.786 0.224 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -3.416 7.561 0.342 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -2.468 6.765 -0.937 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -1.394 4.511 0.870 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -0.385 5.429 -0.273 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.065 5.352 1.448 1.00 0.00 H new ATOM 1050 N LYS A 66 0.112 8.230 3.109 1.00 0.00 N ATOM 1051 CA LYS A 66 1.110 8.159 4.176 1.00 0.00 C ATOM 1052 C LYS A 66 1.729 6.769 4.232 1.00 0.00 C ATOM 1053 O LYS A 66 2.951 6.620 4.238 1.00 0.00 O ATOM 1054 CB LYS A 66 0.487 8.508 5.531 1.00 0.00 C ATOM 1055 CG LYS A 66 0.682 9.959 5.957 1.00 0.00 C ATOM 1056 CD LYS A 66 0.076 10.938 4.966 1.00 0.00 C ATOM 1057 CE LYS A 66 0.153 12.371 5.480 1.00 0.00 C ATOM 1058 NZ LYS A 66 1.551 12.804 5.737 1.00 0.00 N ATOM 0 H LYS A 66 -0.809 8.546 3.414 1.00 0.00 H new ATOM 0 HA LYS A 66 1.891 8.887 3.956 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -0.581 8.293 5.493 1.00 0.00 H new ATOM 0 HB3 LYS A 66 0.916 7.857 6.293 1.00 0.00 H new ATOM 0 HG2 LYS A 66 0.230 10.111 6.937 1.00 0.00 H new ATOM 0 HG3 LYS A 66 1.747 10.164 6.062 1.00 0.00 H new ATOM 0 HD2 LYS A 66 0.599 10.863 4.013 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -0.965 10.672 4.780 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -0.304 13.041 4.752 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -0.426 12.456 6.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 1.563 13.817 5.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 1.942 12.261 6.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 2.128 12.637 4.888 1.00 0.00 H new ATOM 1072 N LYS A 67 0.864 5.755 4.297 1.00 0.00 N ATOM 1073 CA LYS A 67 1.280 4.355 4.195 1.00 0.00 C ATOM 1074 C LYS A 67 2.227 3.958 5.338 1.00 0.00 C ATOM 1075 O LYS A 67 2.860 2.899 5.301 1.00 0.00 O ATOM 1076 CB LYS A 67 1.946 4.141 2.822 1.00 0.00 C ATOM 1077 CG LYS A 67 2.278 2.697 2.472 1.00 0.00 C ATOM 1078 CD LYS A 67 3.093 2.617 1.187 1.00 0.00 C ATOM 1079 CE LYS A 67 4.339 3.485 1.274 1.00 0.00 C ATOM 1080 NZ LYS A 67 5.209 3.359 0.075 1.00 0.00 N ATOM 0 H LYS A 67 -0.141 5.880 4.421 1.00 0.00 H new ATOM 0 HA LYS A 67 0.403 3.714 4.284 1.00 0.00 H new ATOM 0 HB2 LYS A 67 1.287 4.541 2.052 1.00 0.00 H new ATOM 0 HB3 LYS A 67 2.866 4.725 2.789 1.00 0.00 H new ATOM 0 HG2 LYS A 67 2.836 2.241 3.289 1.00 0.00 H new ATOM 0 HG3 LYS A 67 1.356 2.126 2.358 1.00 0.00 H new ATOM 0 HD2 LYS A 67 3.379 1.582 0.998 1.00 0.00 H new ATOM 0 HD3 LYS A 67 2.481 2.937 0.344 1.00 0.00 H new ATOM 0 HE2 LYS A 67 4.043 4.527 1.396 1.00 0.00 H new ATOM 0 HE3 LYS A 67 4.908 3.209 2.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 6.043 3.970 0.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 5.516 2.371 -0.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 4.678 3.648 -0.771 1.00 0.00 H new ATOM 1094 N TYR A 68 2.307 4.817 6.357 1.00 0.00 N ATOM 1095 CA TYR A 68 3.174 4.593 7.515 1.00 0.00 C ATOM 1096 C TYR A 68 4.648 4.632 7.093 1.00 0.00 C ATOM 1097 O TYR A 68 5.529 4.173 7.819 1.00 0.00 O ATOM 1098 CB TYR A 68 2.818 3.262 8.199 1.00 0.00 C ATOM 1099 CG TYR A 68 3.469 3.053 9.551 1.00 0.00 C ATOM 1100 CD1 TYR A 68 3.379 4.019 10.543 1.00 0.00 C ATOM 1101 CD2 TYR A 68 4.150 1.878 9.838 1.00 0.00 C ATOM 1102 CE1 TYR A 68 3.958 3.825 11.784 1.00 0.00 C ATOM 1103 CE2 TYR A 68 4.735 1.677 11.074 1.00 0.00 C ATOM 1104 CZ TYR A 68 4.631 2.650 12.045 1.00 0.00 C ATOM 1105 OH TYR A 68 5.198 2.448 13.282 1.00 0.00 O ATOM 0 H TYR A 68 1.774 5.685 6.402 1.00 0.00 H new ATOM 0 HA TYR A 68 3.014 5.392 8.238 1.00 0.00 H new ATOM 0 HB2 TYR A 68 1.736 3.209 8.319 1.00 0.00 H new ATOM 0 HB3 TYR A 68 3.106 2.442 7.541 1.00 0.00 H new ATOM 0 HD1 TYR A 68 2.848 4.938 10.343 1.00 0.00 H new ATOM 0 HD2 TYR A 68 4.224 1.109 9.084 1.00 0.00 H new ATOM 0 HE1 TYR A 68 3.884 4.589 12.544 1.00 0.00 H new ATOM 0 HE2 TYR A 68 5.271 0.762 11.278 1.00 0.00 H new ATOM 0 HH TYR A 68 5.633 1.570 13.303 1.00 0.00 H new