USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 246 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 SER OG : rot 160:sc= 0.116 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -175:sc= 2.35 (180deg=2.27) USER MOD Single : A 19 GLN : amide:sc= -1.13! C(o=-1.1!,f=-3.4!) USER MOD Single : A 22 LYS NZ :NH3+ 168:sc= 0.548 (180deg=0.393) USER MOD Single : A 23 ASN : amide:sc= 0.417 K(o=0.42,f=-4.2!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc=-0.00264 K(o=-0.0026,f=-1.3) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 30:sc= -0.0206 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N ALA A 3 -3.439 -4.160 7.106 1.00 0.00 N ATOM 24 CA ALA A 3 -4.852 -4.199 6.770 1.00 0.00 C ATOM 25 C ALA A 3 -5.440 -2.793 6.839 1.00 0.00 C ATOM 26 O ALA A 3 -5.761 -2.286 7.917 1.00 0.00 O ATOM 27 CB ALA A 3 -5.547 -5.173 7.693 1.00 0.00 C ATOM 0 HA ALA A 3 -4.998 -4.549 5.748 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.609 -5.210 7.450 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.111 -6.165 7.570 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -5.423 -4.847 8.726 1.00 0.00 H new ATOM 33 N ILE A 4 -5.520 -2.155 5.675 1.00 0.00 N ATOM 34 CA ILE A 4 -5.862 -0.740 5.525 1.00 0.00 C ATOM 35 C ILE A 4 -6.889 -0.530 4.416 1.00 0.00 C ATOM 36 O ILE A 4 -7.209 -1.455 3.664 1.00 0.00 O ATOM 37 CB ILE A 4 -4.579 0.052 5.209 1.00 0.00 C ATOM 38 CG1 ILE A 4 -3.911 -0.483 3.924 1.00 0.00 C ATOM 39 CG2 ILE A 4 -3.606 -0.005 6.402 1.00 0.00 C ATOM 40 CD1 ILE A 4 -2.806 0.425 3.418 1.00 0.00 C ATOM 0 H ILE A 4 -5.344 -2.619 4.784 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.304 -0.386 6.456 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.848 1.094 5.038 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.501 -1.474 4.118 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.667 -0.597 3.147 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.704 0.559 6.163 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -4.083 0.428 7.281 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.341 -1.042 6.606 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.372 0.000 2.513 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.217 1.410 3.195 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -2.034 0.519 4.182 1.00 0.00 H new ATOM 52 N SER A 5 -7.389 0.695 4.279 1.00 0.00 N ATOM 53 CA SER A 5 -8.136 1.074 3.090 1.00 0.00 C ATOM 54 C SER A 5 -7.155 1.502 2.017 1.00 0.00 C ATOM 55 O SER A 5 -6.291 2.358 2.233 1.00 0.00 O ATOM 56 CB SER A 5 -9.121 2.214 3.322 1.00 0.00 C ATOM 57 OG SER A 5 -9.835 2.454 2.125 1.00 0.00 O ATOM 0 H SER A 5 -7.290 1.436 4.973 1.00 0.00 H new ATOM 0 HA SER A 5 -8.719 0.202 2.794 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.810 1.959 4.127 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.590 3.114 3.631 1.00 0.00 H new ATOM 0 HG SER A 5 -10.664 2.935 2.329 1.00 0.00 H new ATOM 63 N CYS A 6 -7.312 0.939 0.829 1.00 0.00 N ATOM 64 CA CYS A 6 -6.646 1.464 -0.362 1.00 0.00 C ATOM 65 C CYS A 6 -7.052 2.929 -0.631 1.00 0.00 C ATOM 66 O CYS A 6 -6.232 3.731 -1.072 1.00 0.00 O ATOM 67 CB CYS A 6 -7.062 0.617 -1.550 1.00 0.00 C ATOM 68 SG CYS A 6 -6.322 1.186 -3.110 1.00 0.00 S ATOM 0 H CYS A 6 -7.894 0.119 0.660 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.568 1.430 -0.207 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.773 -0.419 -1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.148 0.634 -1.640 1.00 0.00 H new ATOM 73 N VAL A 7 -8.305 3.299 -0.332 1.00 0.00 N ATOM 74 CA VAL A 7 -8.854 4.639 -0.591 1.00 0.00 C ATOM 75 C VAL A 7 -8.110 5.684 0.236 1.00 0.00 C ATOM 76 O VAL A 7 -7.579 6.629 -0.343 1.00 0.00 O ATOM 77 CB VAL A 7 -10.367 4.704 -0.295 1.00 0.00 C ATOM 78 CG1 VAL A 7 -10.956 6.042 -0.754 1.00 0.00 C ATOM 79 CG2 VAL A 7 -11.140 3.588 -1.010 1.00 0.00 C ATOM 0 H VAL A 7 -8.977 2.667 0.103 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.714 4.853 -1.651 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.471 4.587 0.784 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.023 6.064 -0.535 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.460 6.858 -0.227 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -10.804 6.158 -1.827 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.201 3.671 -0.774 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -11.000 3.680 -2.087 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.769 2.618 -0.678 1.00 0.00 H new ATOM 89 N GLY A 8 -8.021 5.455 1.555 1.00 0.00 N ATOM 90 CA GLY A 8 -7.249 6.226 2.545 1.00 0.00 C ATOM 91 C GLY A 8 -6.940 7.661 2.131 1.00 0.00 C ATOM 92 O GLY A 8 -7.820 8.526 2.132 1.00 0.00 O ATOM 0 H GLY A 8 -8.518 4.676 1.988 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.802 6.244 3.484 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.310 5.707 2.738 1.00 0.00 H new ATOM 96 N SER A 9 -5.682 7.869 1.733 1.00 0.00 N ATOM 97 CA SER A 9 -5.229 9.090 1.056 1.00 0.00 C ATOM 98 C SER A 9 -4.318 8.702 -0.120 1.00 0.00 C ATOM 99 O SER A 9 -4.724 8.897 -1.272 1.00 0.00 O ATOM 100 CB SER A 9 -4.637 10.070 2.071 1.00 0.00 C ATOM 101 OG SER A 9 -4.119 11.225 1.432 1.00 0.00 O ATOM 0 H SER A 9 -4.938 7.185 1.873 1.00 0.00 H new ATOM 0 HA SER A 9 -6.059 9.639 0.611 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.405 10.362 2.788 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.845 9.578 2.635 1.00 0.00 H new ATOM 0 HG SER A 9 -3.749 11.833 2.105 1.00 0.00 H new ATOM 107 N PRO A 10 -3.145 8.078 0.113 1.00 0.00 N ATOM 108 CA PRO A 10 -2.380 7.408 -0.937 1.00 0.00 C ATOM 109 C PRO A 10 -2.994 6.016 -1.188 1.00 0.00 C ATOM 110 O PRO A 10 -3.835 5.565 -0.403 1.00 0.00 O ATOM 111 CB PRO A 10 -0.970 7.284 -0.359 1.00 0.00 C ATOM 112 CG PRO A 10 -1.261 7.005 1.114 1.00 0.00 C ATOM 113 CD PRO A 10 -2.469 7.897 1.393 1.00 0.00 C ATOM 0 HA PRO A 10 -2.381 7.943 -1.887 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.407 6.476 -0.825 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.390 8.197 -0.496 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.485 5.953 1.290 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.413 7.261 1.750 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -3.134 7.435 2.123 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -2.158 8.856 1.808 1.00 0.00 H new ATOM 121 N GLU A 11 -2.544 5.277 -2.204 1.00 0.00 N ATOM 122 CA GLU A 11 -3.098 3.956 -2.528 1.00 0.00 C ATOM 123 C GLU A 11 -2.604 2.843 -1.578 1.00 0.00 C ATOM 124 O GLU A 11 -3.344 2.427 -0.683 1.00 0.00 O ATOM 125 CB GLU A 11 -2.961 3.619 -4.029 1.00 0.00 C ATOM 126 CG GLU A 11 -3.577 4.733 -4.900 1.00 0.00 C ATOM 127 CD GLU A 11 -3.870 4.353 -6.359 1.00 0.00 C ATOM 128 OE1 GLU A 11 -3.299 3.372 -6.905 1.00 0.00 O ATOM 129 OE2 GLU A 11 -4.705 5.054 -6.982 1.00 0.00 O ATOM 0 H GLU A 11 -1.790 5.573 -2.824 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.171 4.010 -2.342 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.909 3.493 -4.283 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.456 2.671 -4.240 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.507 5.060 -4.435 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.901 5.588 -4.895 1.00 0.00 H new ATOM 136 N CYS A 12 -1.362 2.366 -1.708 1.00 0.00 N ATOM 137 CA CYS A 12 -0.912 1.149 -1.005 1.00 0.00 C ATOM 138 C CYS A 12 0.537 1.184 -0.469 1.00 0.00 C ATOM 139 O CYS A 12 0.694 1.261 0.756 1.00 0.00 O ATOM 140 CB CYS A 12 -1.257 -0.062 -1.887 1.00 0.00 C ATOM 141 SG CYS A 12 -0.702 -1.697 -1.344 1.00 0.00 S ATOM 0 H CYS A 12 -0.647 2.800 -2.292 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.458 1.069 -0.065 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.341 -0.097 -1.996 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.842 0.119 -2.879 1.00 0.00 H new ATOM 146 N PRO A 13 1.609 1.175 -1.295 1.00 0.00 N ATOM 147 CA PRO A 13 2.989 1.058 -0.814 1.00 0.00 C ATOM 148 C PRO A 13 3.424 2.062 0.278 1.00 0.00 C ATOM 149 O PRO A 13 4.048 1.610 1.242 1.00 0.00 O ATOM 150 CB PRO A 13 3.894 1.113 -2.054 1.00 0.00 C ATOM 151 CG PRO A 13 2.993 1.560 -3.207 1.00 0.00 C ATOM 152 CD PRO A 13 1.588 1.183 -2.748 1.00 0.00 C ATOM 0 HA PRO A 13 3.077 0.110 -0.283 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.717 1.812 -1.907 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.337 0.138 -2.259 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.079 2.631 -3.388 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.257 1.057 -4.137 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.855 1.899 -3.120 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.304 0.205 -3.136 1.00 0.00 H new ATOM 160 N PRO A 14 3.078 3.367 0.236 1.00 0.00 N ATOM 161 CA PRO A 14 3.463 4.324 1.279 1.00 0.00 C ATOM 162 C PRO A 14 2.599 4.222 2.545 1.00 0.00 C ATOM 163 O PRO A 14 2.985 4.763 3.580 1.00 0.00 O ATOM 164 CB PRO A 14 3.342 5.700 0.625 1.00 0.00 C ATOM 165 CG PRO A 14 2.165 5.498 -0.321 1.00 0.00 C ATOM 166 CD PRO A 14 2.368 4.072 -0.824 1.00 0.00 C ATOM 0 HA PRO A 14 4.474 4.121 1.631 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.147 6.484 1.357 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.251 5.980 0.092 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.210 5.612 0.193 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.176 6.219 -1.138 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.412 3.594 -1.037 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.942 4.063 -1.750 1.00 0.00 H new ATOM 174 N LYS A 15 1.445 3.534 2.493 1.00 0.00 N ATOM 175 CA LYS A 15 0.558 3.312 3.651 1.00 0.00 C ATOM 176 C LYS A 15 0.858 1.986 4.376 1.00 0.00 C ATOM 177 O LYS A 15 0.542 1.850 5.553 1.00 0.00 O ATOM 178 CB LYS A 15 -0.915 3.464 3.224 1.00 0.00 C ATOM 179 CG LYS A 15 -1.824 3.797 4.426 1.00 0.00 C ATOM 180 CD LYS A 15 -3.323 4.006 4.142 1.00 0.00 C ATOM 181 CE LYS A 15 -3.642 4.739 2.836 1.00 0.00 C ATOM 182 NZ LYS A 15 -3.964 3.825 1.708 1.00 0.00 N ATOM 0 H LYS A 15 1.096 3.110 1.633 1.00 0.00 H new ATOM 0 HA LYS A 15 0.759 4.082 4.396 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.998 4.252 2.475 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.255 2.541 2.755 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.728 2.992 5.155 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.441 4.702 4.898 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.812 3.032 4.122 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.759 4.565 4.970 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.485 5.410 3.002 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.790 5.359 2.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.086 4.379 0.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.188 3.145 1.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.843 3.311 1.918 1.00 0.00 H new ATOM 196 N CYS A 16 1.502 1.025 3.704 1.00 0.00 N ATOM 197 CA CYS A 16 1.835 -0.288 4.283 1.00 0.00 C ATOM 198 C CYS A 16 2.990 -0.260 5.310 1.00 0.00 C ATOM 199 O CYS A 16 3.163 -1.216 6.069 1.00 0.00 O ATOM 200 CB CYS A 16 2.084 -1.288 3.143 1.00 0.00 C ATOM 201 SG CYS A 16 2.023 -3.024 3.669 1.00 0.00 S ATOM 0 H CYS A 16 1.810 1.134 2.738 1.00 0.00 H new ATOM 0 HA CYS A 16 0.978 -0.613 4.873 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.340 -1.128 2.362 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.059 -1.086 2.701 1.00 0.00 H new ATOM 206 N ARG A 17 3.791 0.818 5.332 1.00 0.00 N ATOM 207 CA ARG A 17 4.786 1.161 6.355 1.00 0.00 C ATOM 208 C ARG A 17 5.183 2.634 6.271 1.00 0.00 C ATOM 209 O ARG A 17 5.028 3.253 5.219 1.00 0.00 O ATOM 210 CB ARG A 17 6.032 0.282 6.238 1.00 0.00 C ATOM 211 CG ARG A 17 6.758 0.416 4.894 1.00 0.00 C ATOM 212 CD ARG A 17 8.019 -0.437 4.837 1.00 0.00 C ATOM 213 NE ARG A 17 7.705 -1.868 4.989 1.00 0.00 N ATOM 214 CZ ARG A 17 8.501 -2.897 4.793 1.00 0.00 C ATOM 215 NH1 ARG A 17 9.712 -2.788 4.332 1.00 0.00 N ATOM 216 NH2 ARG A 17 8.048 -4.077 5.068 1.00 0.00 N ATOM 0 H ARG A 17 3.757 1.515 4.588 1.00 0.00 H new ATOM 0 HA ARG A 17 4.322 0.979 7.324 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.723 0.538 7.041 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.746 -0.760 6.384 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.085 0.122 4.088 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.020 1.461 4.726 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.529 -0.273 3.887 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.706 -0.128 5.625 1.00 0.00 H new ATOM 0 HE ARG A 17 6.753 -2.088 5.282 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.089 -1.869 4.102 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.284 -3.622 4.200 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.099 -4.189 5.425 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.640 -4.896 4.927 1.00 0.00 H new ATOM 230 N ALA A 18 5.777 3.145 7.341 1.00 0.00 N ATOM 231 CA ALA A 18 6.041 4.572 7.546 1.00 0.00 C ATOM 232 C ALA A 18 6.891 5.212 6.429 1.00 0.00 C ATOM 233 O ALA A 18 6.503 6.236 5.862 1.00 0.00 O ATOM 234 CB ALA A 18 6.715 4.701 8.916 1.00 0.00 C ATOM 0 H ALA A 18 6.100 2.565 8.116 1.00 0.00 H new ATOM 0 HA ALA A 18 5.101 5.122 7.511 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.933 5.750 9.117 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.048 4.315 9.687 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.644 4.130 8.920 1.00 0.00 H new ATOM 240 N GLN A 19 8.004 4.557 6.075 1.00 0.00 N ATOM 241 CA GLN A 19 8.997 4.954 5.057 1.00 0.00 C ATOM 242 C GLN A 19 8.738 4.368 3.647 1.00 0.00 C ATOM 243 O GLN A 19 9.572 4.466 2.742 1.00 0.00 O ATOM 244 CB GLN A 19 10.407 4.639 5.570 1.00 0.00 C ATOM 245 CG GLN A 19 10.656 3.149 5.824 1.00 0.00 C ATOM 246 CD GLN A 19 10.088 2.655 7.147 1.00 0.00 C ATOM 247 OE1 GLN A 19 9.017 2.062 7.196 1.00 0.00 O ATOM 248 NE2 GLN A 19 10.726 2.927 8.260 1.00 0.00 N ATOM 0 H GLN A 19 8.256 3.675 6.520 1.00 0.00 H new ATOM 0 HA GLN A 19 8.896 6.030 4.914 1.00 0.00 H new ATOM 0 HB2 GLN A 19 11.136 5.001 4.845 1.00 0.00 H new ATOM 0 HB3 GLN A 19 10.578 5.189 6.495 1.00 0.00 H new ATOM 0 HG2 GLN A 19 10.216 2.572 5.011 1.00 0.00 H new ATOM 0 HG3 GLN A 19 11.729 2.960 5.805 1.00 0.00 H new ATOM 0 HE21 GLN A 19 11.618 3.420 8.229 1.00 0.00 H new ATOM 0 HE22 GLN A 19 10.330 2.645 9.157 1.00 0.00 H new ATOM 257 N GLY A 20 7.585 3.719 3.486 1.00 0.00 N ATOM 258 CA GLY A 20 7.069 3.145 2.245 1.00 0.00 C ATOM 259 C GLY A 20 7.706 1.825 1.798 1.00 0.00 C ATOM 260 O GLY A 20 8.925 1.646 1.802 1.00 0.00 O ATOM 0 H GLY A 20 6.947 3.571 4.268 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.997 2.987 2.360 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.200 3.877 1.448 1.00 0.00 H new ATOM 264 N CYS A 21 6.845 0.892 1.383 1.00 0.00 N ATOM 265 CA CYS A 21 7.237 -0.347 0.715 1.00 0.00 C ATOM 266 C CYS A 21 7.810 -0.078 -0.677 1.00 0.00 C ATOM 267 O CYS A 21 7.388 0.857 -1.359 1.00 0.00 O ATOM 268 CB CYS A 21 6.027 -1.273 0.579 1.00 0.00 C ATOM 269 SG CYS A 21 5.824 -2.434 1.941 1.00 0.00 S ATOM 0 H CYS A 21 5.836 0.981 1.506 1.00 0.00 H new ATOM 0 HA CYS A 21 8.008 -0.818 1.325 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.126 -0.665 0.498 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.117 -1.834 -0.351 1.00 0.00 H new ATOM 274 N LYS A 22 8.684 -0.974 -1.145 1.00 0.00 N ATOM 275 CA LYS A 22 9.320 -0.891 -2.476 1.00 0.00 C ATOM 276 C LYS A 22 8.290 -0.836 -3.613 1.00 0.00 C ATOM 277 O LYS A 22 8.467 -0.066 -4.556 1.00 0.00 O ATOM 278 CB LYS A 22 10.275 -2.077 -2.694 1.00 0.00 C ATOM 279 CG LYS A 22 11.353 -2.206 -1.607 1.00 0.00 C ATOM 280 CD LYS A 22 12.252 -3.407 -1.902 1.00 0.00 C ATOM 281 CE LYS A 22 13.243 -3.771 -0.789 1.00 0.00 C ATOM 282 NZ LYS A 22 12.584 -4.062 0.506 1.00 0.00 N ATOM 0 H LYS A 22 8.978 -1.790 -0.608 1.00 0.00 H new ATOM 0 HA LYS A 22 9.886 0.040 -2.498 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.694 -2.999 -2.729 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.760 -1.969 -3.664 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.951 -1.295 -1.566 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.884 -2.324 -0.630 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.621 -4.273 -2.101 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.813 -3.205 -2.814 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.823 -4.641 -1.098 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.947 -2.950 -0.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.271 -4.494 1.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.225 -3.178 0.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.793 -4.719 0.353 1.00 0.00 H new ATOM 296 N ASN A 23 7.226 -1.639 -3.508 1.00 0.00 N ATOM 297 CA ASN A 23 6.024 -1.580 -4.345 1.00 0.00 C ATOM 298 C ASN A 23 4.835 -2.295 -3.664 1.00 0.00 C ATOM 299 O ASN A 23 5.018 -3.059 -2.709 1.00 0.00 O ATOM 300 CB ASN A 23 6.313 -2.179 -5.739 1.00 0.00 C ATOM 301 CG ASN A 23 5.415 -1.606 -6.825 1.00 0.00 C ATOM 302 OD1 ASN A 23 4.491 -0.848 -6.574 1.00 0.00 O ATOM 303 ND2 ASN A 23 5.666 -1.938 -8.063 1.00 0.00 N ATOM 0 H ASN A 23 7.177 -2.379 -2.808 1.00 0.00 H new ATOM 0 HA ASN A 23 5.745 -0.534 -4.473 1.00 0.00 H new ATOM 0 HB2 ASN A 23 7.355 -1.993 -6.000 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.182 -3.260 -5.699 1.00 0.00 H new ATOM 0 HD21 ASN A 23 5.091 -1.564 -8.818 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.437 -2.571 -8.275 1.00 0.00 H new ATOM 310 N GLY A 24 3.622 -2.072 -4.172 1.00 0.00 N ATOM 311 CA GLY A 24 2.375 -2.705 -3.732 1.00 0.00 C ATOM 312 C GLY A 24 1.268 -2.611 -4.786 1.00 0.00 C ATOM 313 O GLY A 24 1.471 -2.027 -5.857 1.00 0.00 O ATOM 0 H GLY A 24 3.474 -1.414 -4.938 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.565 -3.753 -3.501 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.036 -2.232 -2.810 1.00 0.00 H new ATOM 317 N LYS A 25 0.093 -3.176 -4.495 1.00 0.00 N ATOM 318 CA LYS A 25 -1.073 -3.167 -5.394 1.00 0.00 C ATOM 319 C LYS A 25 -2.393 -2.999 -4.637 1.00 0.00 C ATOM 320 O LYS A 25 -2.564 -3.532 -3.540 1.00 0.00 O ATOM 321 CB LYS A 25 -1.048 -4.444 -6.256 1.00 0.00 C ATOM 322 CG LYS A 25 -1.811 -4.267 -7.576 1.00 0.00 C ATOM 323 CD LYS A 25 -1.634 -5.476 -8.505 1.00 0.00 C ATOM 324 CE LYS A 25 -2.245 -5.282 -9.897 1.00 0.00 C ATOM 325 NZ LYS A 25 -3.724 -5.307 -9.899 1.00 0.00 N ATOM 0 H LYS A 25 -0.081 -3.661 -3.615 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.008 -2.298 -6.048 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.014 -4.716 -6.469 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.485 -5.269 -5.693 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.871 -4.122 -7.366 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.460 -3.367 -8.081 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.570 -5.687 -8.612 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.087 -6.350 -8.038 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.905 -4.330 -10.305 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.875 -6.064 -10.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.072 -5.170 -10.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.056 -6.224 -9.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.085 -4.544 -9.291 1.00 0.00 H new ATOM 339 N CYS A 26 -3.329 -2.264 -5.231 1.00 0.00 N ATOM 340 CA CYS A 26 -4.669 -2.056 -4.687 1.00 0.00 C ATOM 341 C CYS A 26 -5.618 -3.208 -5.054 1.00 0.00 C ATOM 342 O CYS A 26 -5.815 -3.537 -6.229 1.00 0.00 O ATOM 343 CB CYS A 26 -5.201 -0.718 -5.190 1.00 0.00 C ATOM 344 SG CYS A 26 -6.803 -0.196 -4.522 1.00 0.00 S ATOM 0 H CYS A 26 -3.175 -1.788 -6.120 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.612 -2.039 -3.599 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -4.465 0.053 -4.959 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.281 -0.767 -6.276 1.00 0.00 H new ATOM 349 N MET A 27 -6.223 -3.797 -4.030 1.00 0.00 N ATOM 350 CA MET A 27 -7.265 -4.822 -4.076 1.00 0.00 C ATOM 351 C MET A 27 -8.652 -4.146 -4.117 1.00 0.00 C ATOM 352 O MET A 27 -8.757 -2.939 -4.347 1.00 0.00 O ATOM 353 CB MET A 27 -7.106 -5.698 -2.813 1.00 0.00 C ATOM 354 CG MET A 27 -5.698 -6.273 -2.590 1.00 0.00 C ATOM 355 SD MET A 27 -5.428 -6.920 -0.920 1.00 0.00 S ATOM 356 CE MET A 27 -6.481 -8.398 -0.951 1.00 0.00 C ATOM 0 H MET A 27 -5.981 -3.553 -3.070 1.00 0.00 H new ATOM 0 HA MET A 27 -7.175 -5.442 -4.968 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.381 -5.104 -1.941 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.814 -6.525 -2.872 1.00 0.00 H new ATOM 0 HG2 MET A 27 -5.523 -7.071 -3.311 1.00 0.00 H new ATOM 0 HG3 MET A 27 -4.962 -5.495 -2.791 1.00 0.00 H new ATOM 0 HE1 MET A 27 -6.422 -8.907 0.011 1.00 0.00 H new ATOM 0 HE2 MET A 27 -7.513 -8.105 -1.144 1.00 0.00 H new ATOM 0 HE3 MET A 27 -6.141 -9.070 -1.739 1.00 0.00 H new ATOM 366 N ASN A 28 -9.730 -4.882 -3.838 1.00 0.00 N ATOM 367 CA ASN A 28 -11.055 -4.302 -3.612 1.00 0.00 C ATOM 368 C ASN A 28 -11.033 -3.585 -2.248 1.00 0.00 C ATOM 369 O ASN A 28 -11.089 -4.211 -1.188 1.00 0.00 O ATOM 370 CB ASN A 28 -12.124 -5.399 -3.736 1.00 0.00 C ATOM 371 CG ASN A 28 -13.530 -4.835 -3.847 1.00 0.00 C ATOM 372 OD1 ASN A 28 -13.802 -3.665 -3.616 1.00 0.00 O ATOM 373 ND2 ASN A 28 -14.474 -5.653 -4.225 1.00 0.00 N ATOM 0 H ASN A 28 -9.708 -5.899 -3.762 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.314 -3.556 -4.364 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.912 -6.011 -4.613 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -12.068 -6.056 -2.868 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -15.431 -5.315 -4.326 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -14.255 -6.630 -4.419 1.00 0.00 H new ATOM 380 N ARG A 29 -10.790 -2.274 -2.310 1.00 0.00 N ATOM 381 CA ARG A 29 -10.486 -1.327 -1.225 1.00 0.00 C ATOM 382 C ARG A 29 -9.471 -1.752 -0.143 1.00 0.00 C ATOM 383 O ARG A 29 -9.468 -1.174 0.943 1.00 0.00 O ATOM 384 CB ARG A 29 -11.768 -0.642 -0.704 1.00 0.00 C ATOM 385 CG ARG A 29 -12.918 -1.594 -0.336 1.00 0.00 C ATOM 386 CD ARG A 29 -14.054 -0.809 0.326 1.00 0.00 C ATOM 387 NE ARG A 29 -15.339 -1.513 0.186 1.00 0.00 N ATOM 388 CZ ARG A 29 -16.404 -1.418 0.955 1.00 0.00 C ATOM 389 NH1 ARG A 29 -16.406 -0.842 2.120 1.00 0.00 N ATOM 390 NH2 ARG A 29 -17.544 -1.899 0.564 1.00 0.00 N ATOM 0 H ARG A 29 -10.802 -1.797 -3.211 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.877 -0.564 -1.709 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -11.513 -0.050 0.175 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -12.123 0.054 -1.464 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -13.285 -2.097 -1.230 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.558 -2.369 0.340 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -13.830 -0.662 1.383 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -14.127 0.180 -0.125 1.00 0.00 H new ATOM 0 HE ARG A 29 -15.414 -2.154 -0.604 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.548 -0.430 2.487 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -17.266 -0.802 2.667 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -17.620 -2.355 -0.345 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -18.364 -1.821 1.166 1.00 0.00 H new ATOM 404 N LYS A 30 -8.542 -2.669 -0.442 1.00 0.00 N ATOM 405 CA LYS A 30 -7.448 -3.126 0.456 1.00 0.00 C ATOM 406 C LYS A 30 -6.069 -3.081 -0.223 1.00 0.00 C ATOM 407 O LYS A 30 -5.992 -2.789 -1.414 1.00 0.00 O ATOM 408 CB LYS A 30 -7.787 -4.526 1.000 1.00 0.00 C ATOM 409 CG LYS A 30 -8.970 -4.471 1.975 1.00 0.00 C ATOM 410 CD LYS A 30 -9.298 -5.862 2.518 1.00 0.00 C ATOM 411 CE LYS A 30 -10.438 -5.727 3.529 1.00 0.00 C ATOM 412 NZ LYS A 30 -10.827 -7.037 4.093 1.00 0.00 N ATOM 0 H LYS A 30 -8.522 -3.137 -1.348 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.377 -2.433 1.294 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.026 -5.193 0.172 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.916 -4.944 1.504 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -8.734 -3.801 2.801 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.843 -4.059 1.470 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.588 -6.528 1.705 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.420 -6.301 2.992 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.132 -5.060 4.335 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.301 -5.268 3.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.602 -6.905 4.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.142 -7.665 3.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.011 -7.463 4.576 1.00 0.00 H new ATOM 426 N CYS A 31 -4.983 -3.320 0.513 1.00 0.00 N ATOM 427 CA CYS A 31 -3.601 -3.203 0.013 1.00 0.00 C ATOM 428 C CYS A 31 -2.805 -4.522 0.082 1.00 0.00 C ATOM 429 O CYS A 31 -2.788 -5.205 1.113 1.00 0.00 O ATOM 430 CB CYS A 31 -2.928 -2.075 0.803 1.00 0.00 C ATOM 431 SG CYS A 31 -1.134 -1.824 0.642 1.00 0.00 S ATOM 0 H CYS A 31 -5.033 -3.606 1.491 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.622 -2.968 -1.051 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.416 -1.142 0.522 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.142 -2.241 1.859 1.00 0.00 H new ATOM 436 N LYS A 32 -2.090 -4.840 -1.008 1.00 0.00 N ATOM 437 CA LYS A 32 -1.116 -5.936 -1.118 1.00 0.00 C ATOM 438 C LYS A 32 0.313 -5.382 -1.180 1.00 0.00 C ATOM 439 O LYS A 32 0.612 -4.561 -2.045 1.00 0.00 O ATOM 440 CB LYS A 32 -1.458 -6.775 -2.369 1.00 0.00 C ATOM 441 CG LYS A 32 -0.590 -8.033 -2.505 1.00 0.00 C ATOM 442 CD LYS A 32 -0.978 -9.119 -1.489 1.00 0.00 C ATOM 443 CE LYS A 32 0.264 -9.836 -0.959 1.00 0.00 C ATOM 444 NZ LYS A 32 -0.108 -11.024 -0.164 1.00 0.00 N ATOM 0 H LYS A 32 -2.180 -4.315 -1.878 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.170 -6.576 -0.237 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.507 -7.067 -2.327 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.334 -6.157 -3.259 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.687 -8.432 -3.515 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.458 -7.766 -2.367 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.525 -8.669 -0.660 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.647 -9.840 -1.959 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.898 -10.136 -1.793 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.849 -9.151 -0.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.753 -11.492 0.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.694 -10.731 0.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.646 -11.686 -0.760 1.00 0.00 H new ATOM 458 N CYS A 33 1.206 -5.842 -0.305 1.00 0.00 N ATOM 459 CA CYS A 33 2.566 -5.314 -0.149 1.00 0.00 C ATOM 460 C CYS A 33 3.590 -6.360 -0.622 1.00 0.00 C ATOM 461 O CYS A 33 3.770 -7.399 0.016 1.00 0.00 O ATOM 462 CB CYS A 33 2.758 -4.877 1.312 1.00 0.00 C ATOM 463 SG CYS A 33 1.335 -4.003 2.029 1.00 0.00 S ATOM 0 H CYS A 33 1.001 -6.612 0.332 1.00 0.00 H new ATOM 0 HA CYS A 33 2.725 -4.435 -0.774 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.970 -5.759 1.917 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.634 -4.231 1.373 1.00 0.00 H new ATOM 468 N TYR A 34 4.263 -6.103 -1.750 1.00 0.00 N ATOM 469 CA TYR A 34 5.049 -7.124 -2.457 1.00 0.00 C ATOM 470 C TYR A 34 6.442 -7.433 -1.879 1.00 0.00 C ATOM 471 O TYR A 34 6.604 -8.375 -1.104 1.00 0.00 O ATOM 472 CB TYR A 34 5.112 -6.801 -3.963 1.00 0.00 C ATOM 473 CG TYR A 34 3.810 -6.933 -4.734 1.00 0.00 C ATOM 474 CD1 TYR A 34 3.063 -8.127 -4.651 1.00 0.00 C ATOM 475 CD2 TYR A 34 3.400 -5.911 -5.616 1.00 0.00 C ATOM 476 CE1 TYR A 34 1.893 -8.290 -5.414 1.00 0.00 C ATOM 477 CE2 TYR A 34 2.257 -6.095 -6.416 1.00 0.00 C ATOM 478 CZ TYR A 34 1.491 -7.275 -6.304 1.00 0.00 C ATOM 479 OH TYR A 34 0.378 -7.434 -7.064 1.00 0.00 O ATOM 0 H TYR A 34 4.279 -5.187 -2.197 1.00 0.00 H new ATOM 0 HA TYR A 34 4.505 -8.055 -2.298 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.477 -5.780 -4.079 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.850 -7.458 -4.423 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.392 -8.921 -3.997 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.962 -4.990 -5.677 1.00 0.00 H new ATOM 0 HE1 TYR A 34 1.305 -9.191 -5.318 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.964 -5.329 -7.119 1.00 0.00 H new ATOM 0 HH TYR A 34 -0.263 -8.003 -6.590 1.00 0.00 H new ATOM 489 N TYR A 35 7.451 -6.652 -2.262 1.00 0.00 N ATOM 490 CA TYR A 35 8.877 -6.955 -2.058 1.00 0.00 C ATOM 491 C TYR A 35 9.432 -6.379 -0.741 1.00 0.00 C ATOM 492 O TYR A 35 10.564 -5.897 -0.678 1.00 0.00 O ATOM 493 CB TYR A 35 9.646 -6.486 -3.311 1.00 0.00 C ATOM 494 CG TYR A 35 8.940 -6.728 -4.640 1.00 0.00 C ATOM 495 CD1 TYR A 35 8.583 -8.031 -5.038 1.00 0.00 C ATOM 496 CD2 TYR A 35 8.585 -5.628 -5.450 1.00 0.00 C ATOM 497 CE1 TYR A 35 7.840 -8.232 -6.221 1.00 0.00 C ATOM 498 CE2 TYR A 35 7.850 -5.826 -6.632 1.00 0.00 C ATOM 499 CZ TYR A 35 7.460 -7.127 -7.013 1.00 0.00 C ATOM 500 OH TYR A 35 6.719 -7.292 -8.139 1.00 0.00 O ATOM 0 H TYR A 35 7.300 -5.763 -2.738 1.00 0.00 H new ATOM 0 HA TYR A 35 9.011 -8.030 -1.941 1.00 0.00 H new ATOM 0 HB2 TYR A 35 9.847 -5.419 -3.215 1.00 0.00 H new ATOM 0 HB3 TYR A 35 10.611 -6.992 -3.334 1.00 0.00 H new ATOM 0 HD1 TYR A 35 8.878 -8.878 -4.437 1.00 0.00 H new ATOM 0 HD2 TYR A 35 8.879 -4.630 -5.161 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.562 -9.232 -6.520 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.584 -4.981 -7.249 1.00 0.00 H new ATOM 0 HH TYR A 35 6.553 -6.419 -8.552 1.00 0.00 H new ATOM 510 N CYS A 36 8.596 -6.323 0.298 1.00 0.00 N ATOM 511 CA CYS A 36 8.855 -5.572 1.512 1.00 0.00 C ATOM 512 C CYS A 36 8.361 -6.259 2.798 1.00 0.00 C ATOM 513 O CYS A 36 7.197 -6.714 2.870 1.00 0.00 O ATOM 514 CB CYS A 36 8.233 -4.199 1.247 1.00 0.00 C ATOM 515 SG CYS A 36 6.425 -4.187 1.095 1.00 0.00 S ATOM 516 OXT CYS A 36 9.135 -6.281 3.781 1.00 0.00 O ATOM 0 H CYS A 36 7.701 -6.813 0.311 1.00 0.00 H new ATOM 0 HA CYS A 36 9.923 -5.493 1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.518 -3.526 2.056 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.662 -3.794 0.330 1.00 0.00 H new