USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 242 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 NoAdj-H: A 61 HIS HE2 : A 61 HIS NE2 : A 81 ZNZN :(H bumps) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 ASN :FLIP amide:sc= -0.0886 F(o=-1.1,f=-0.089) USER MOD Single : A 67 LYS NZ :NH3+ 148:sc= -0.0869 (180deg=-0.583) USER MOD Single : A 68 SER OG : rot 129:sc= -0.149! USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 ASN :FLIP amide:sc= -0.0297 F(o=-1.4,f=-0.03) USER MOD Single : A 73 GLN : amide:sc= -0.469 X(o=-0.47,f=-0.13) USER MOD Single : A 75 ASN : amide:sc= -9.01! C(o=-9!,f=-18!) USER MOD Single : A 80 HIS : no HD1:sc= -1.04 X(o=-1,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 49 53.584 -3.632 5.528 1.00 0.00 N ATOM 2 CA VAL A 49 53.087 -4.384 4.338 1.00 0.00 C ATOM 3 C VAL A 49 51.919 -5.301 4.722 1.00 0.00 C ATOM 4 O VAL A 49 51.991 -6.499 4.530 1.00 0.00 O ATOM 5 CB VAL A 49 54.217 -5.233 3.739 1.00 0.00 C ATOM 6 CG1 VAL A 49 54.194 -5.105 2.215 1.00 0.00 C ATOM 7 CG2 VAL A 49 55.576 -4.753 4.264 1.00 0.00 C ATOM 0 HA VAL A 49 52.742 -3.658 3.601 1.00 0.00 H new ATOM 0 HB VAL A 49 54.069 -6.274 4.028 1.00 0.00 H new ATOM 0 HG11 VAL A 49 54.996 -5.707 1.787 1.00 0.00 H new ATOM 0 HG12 VAL A 49 53.234 -5.456 1.835 1.00 0.00 H new ATOM 0 HG13 VAL A 49 54.336 -4.061 1.935 1.00 0.00 H new ATOM 0 HG21 VAL A 49 56.369 -5.363 3.832 1.00 0.00 H new ATOM 0 HG22 VAL A 49 55.727 -3.710 3.984 1.00 0.00 H new ATOM 0 HG23 VAL A 49 55.599 -4.844 5.350 1.00 0.00 H new ATOM 17 N PRO A 50 50.865 -4.709 5.222 1.00 0.00 N ATOM 18 CA PRO A 50 49.651 -5.446 5.606 1.00 0.00 C ATOM 19 C PRO A 50 48.817 -5.745 4.355 1.00 0.00 C ATOM 20 O PRO A 50 49.132 -5.279 3.277 1.00 0.00 O ATOM 21 CB PRO A 50 48.953 -4.494 6.583 1.00 0.00 C ATOM 22 CG PRO A 50 49.520 -3.074 6.316 1.00 0.00 C ATOM 23 CD PRO A 50 50.783 -3.251 5.454 1.00 0.00 C ATOM 0 HA PRO A 50 49.834 -6.417 6.066 1.00 0.00 H new ATOM 0 HB2 PRO A 50 47.873 -4.512 6.434 1.00 0.00 H new ATOM 0 HB3 PRO A 50 49.138 -4.796 7.614 1.00 0.00 H new ATOM 0 HG2 PRO A 50 48.785 -2.455 5.801 1.00 0.00 H new ATOM 0 HG3 PRO A 50 49.759 -2.571 7.253 1.00 0.00 H new ATOM 0 HD2 PRO A 50 50.704 -2.703 4.515 1.00 0.00 H new ATOM 0 HD3 PRO A 50 51.670 -2.879 5.967 1.00 0.00 H new ATOM 31 N GLY A 51 47.783 -6.544 4.459 1.00 0.00 N ATOM 32 CA GLY A 51 47.003 -6.870 3.225 1.00 0.00 C ATOM 33 C GLY A 51 45.486 -6.943 3.473 1.00 0.00 C ATOM 34 O GLY A 51 44.927 -6.183 4.237 1.00 0.00 O ATOM 0 H GLY A 51 47.451 -6.975 5.322 1.00 0.00 H new ATOM 0 HA2 GLY A 51 47.205 -6.116 2.464 1.00 0.00 H new ATOM 0 HA3 GLY A 51 47.347 -7.825 2.826 1.00 0.00 H new ATOM 38 N LEU A 52 44.844 -7.861 2.772 1.00 0.00 N ATOM 39 CA LEU A 52 43.356 -8.072 2.836 1.00 0.00 C ATOM 40 C LEU A 52 42.663 -7.073 3.763 1.00 0.00 C ATOM 41 O LEU A 52 41.967 -6.177 3.342 1.00 0.00 O ATOM 42 CB LEU A 52 43.048 -9.480 3.334 1.00 0.00 C ATOM 43 CG LEU A 52 41.531 -9.656 3.375 1.00 0.00 C ATOM 44 CD1 LEU A 52 41.165 -11.120 3.138 1.00 0.00 C ATOM 45 CD2 LEU A 52 40.996 -9.217 4.731 1.00 0.00 C ATOM 0 H LEU A 52 45.316 -8.498 2.131 1.00 0.00 H new ATOM 0 HA LEU A 52 42.977 -7.925 1.825 1.00 0.00 H new ATOM 0 HB2 LEU A 52 43.498 -10.222 2.675 1.00 0.00 H new ATOM 0 HB3 LEU A 52 43.475 -9.633 4.325 1.00 0.00 H new ATOM 0 HG LEU A 52 41.087 -9.042 2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 52 40.081 -11.234 3.169 1.00 0.00 H new ATOM 0 HD12 LEU A 52 41.535 -11.434 2.162 1.00 0.00 H new ATOM 0 HD13 LEU A 52 41.617 -11.738 3.913 1.00 0.00 H new ATOM 0 HD21 LEU A 52 39.914 -9.345 4.754 1.00 0.00 H new ATOM 0 HD22 LEU A 52 41.450 -9.823 5.515 1.00 0.00 H new ATOM 0 HD23 LEU A 52 41.241 -8.168 4.896 1.00 0.00 H new ATOM 57 N CYS A 53 42.871 -7.261 5.014 1.00 0.00 N ATOM 58 CA CYS A 53 42.272 -6.393 6.074 1.00 0.00 C ATOM 59 C CYS A 53 42.118 -7.196 7.374 1.00 0.00 C ATOM 60 O CYS A 53 41.642 -8.313 7.354 1.00 0.00 O ATOM 61 CB CYS A 53 40.903 -5.867 5.633 1.00 0.00 C ATOM 62 SG CYS A 53 40.192 -4.849 6.939 1.00 0.00 S ATOM 0 H CYS A 53 43.457 -8.012 5.378 1.00 0.00 H new ATOM 0 HA CYS A 53 42.935 -5.544 6.242 1.00 0.00 H new ATOM 0 HB2 CYS A 53 41.005 -5.283 4.718 1.00 0.00 H new ATOM 0 HB3 CYS A 53 40.238 -6.701 5.406 1.00 0.00 H new ATOM 67 N PRO A 54 42.528 -6.598 8.471 1.00 0.00 N ATOM 68 CA PRO A 54 42.453 -7.232 9.801 1.00 0.00 C ATOM 69 C PRO A 54 41.037 -7.122 10.375 1.00 0.00 C ATOM 70 O PRO A 54 40.814 -7.358 11.546 1.00 0.00 O ATOM 71 CB PRO A 54 43.434 -6.413 10.643 1.00 0.00 C ATOM 72 CG PRO A 54 43.575 -5.041 9.941 1.00 0.00 C ATOM 73 CD PRO A 54 43.106 -5.239 8.488 1.00 0.00 C ATOM 0 HA PRO A 54 42.691 -8.295 9.777 1.00 0.00 H new ATOM 0 HB2 PRO A 54 43.064 -6.292 11.661 1.00 0.00 H new ATOM 0 HB3 PRO A 54 44.399 -6.915 10.712 1.00 0.00 H new ATOM 0 HG2 PRO A 54 42.971 -4.285 10.443 1.00 0.00 H new ATOM 0 HG3 PRO A 54 44.608 -4.695 9.971 1.00 0.00 H new ATOM 0 HD2 PRO A 54 42.368 -4.490 8.203 1.00 0.00 H new ATOM 0 HD3 PRO A 54 43.936 -5.151 7.787 1.00 0.00 H new ATOM 81 N ARG A 55 40.080 -6.763 9.566 1.00 0.00 N ATOM 82 CA ARG A 55 38.687 -6.638 10.073 1.00 0.00 C ATOM 83 C ARG A 55 37.723 -7.297 9.085 1.00 0.00 C ATOM 84 O ARG A 55 37.062 -8.265 9.406 1.00 0.00 O ATOM 85 CB ARG A 55 38.327 -5.159 10.230 1.00 0.00 C ATOM 86 CG ARG A 55 36.905 -5.040 10.780 1.00 0.00 C ATOM 87 CD ARG A 55 36.868 -3.975 11.879 1.00 0.00 C ATOM 88 NE ARG A 55 35.641 -4.157 12.707 1.00 0.00 N ATOM 89 CZ ARG A 55 35.279 -3.229 13.551 1.00 0.00 C ATOM 90 NH1 ARG A 55 34.780 -2.105 13.114 1.00 0.00 N ATOM 91 NH2 ARG A 55 35.419 -3.425 14.834 1.00 0.00 N ATOM 0 H ARG A 55 40.203 -6.551 8.576 1.00 0.00 H new ATOM 0 HA ARG A 55 38.609 -7.133 11.041 1.00 0.00 H new ATOM 0 HB2 ARG A 55 39.032 -4.671 10.903 1.00 0.00 H new ATOM 0 HB3 ARG A 55 38.401 -4.651 9.268 1.00 0.00 H new ATOM 0 HG2 ARG A 55 36.215 -4.775 9.979 1.00 0.00 H new ATOM 0 HG3 ARG A 55 36.577 -6.000 11.178 1.00 0.00 H new ATOM 0 HD2 ARG A 55 37.757 -4.052 12.505 1.00 0.00 H new ATOM 0 HD3 ARG A 55 36.876 -2.979 11.436 1.00 0.00 H new ATOM 0 HE ARG A 55 35.084 -5.007 12.614 1.00 0.00 H new ATOM 0 HH11 ARG A 55 34.672 -1.950 12.112 1.00 0.00 H new ATOM 0 HH12 ARG A 55 34.498 -1.381 13.775 1.00 0.00 H new ATOM 0 HH21 ARG A 55 35.811 -4.302 15.176 1.00 0.00 H new ATOM 0 HH22 ARG A 55 35.137 -2.701 15.494 1.00 0.00 H new ATOM 105 N CYS A 56 37.637 -6.791 7.882 1.00 0.00 N ATOM 106 CA CYS A 56 36.720 -7.405 6.893 1.00 0.00 C ATOM 107 C CYS A 56 37.486 -8.472 6.107 1.00 0.00 C ATOM 108 O CYS A 56 38.410 -9.089 6.601 1.00 0.00 O ATOM 109 CB CYS A 56 36.169 -6.322 5.937 1.00 0.00 C ATOM 110 SG CYS A 56 37.442 -5.832 4.742 1.00 0.00 S ATOM 0 H CYS A 56 38.162 -5.983 7.548 1.00 0.00 H new ATOM 0 HA CYS A 56 35.877 -7.867 7.406 1.00 0.00 H new ATOM 0 HB2 CYS A 56 35.294 -6.703 5.411 1.00 0.00 H new ATOM 0 HB3 CYS A 56 35.844 -5.453 6.509 1.00 0.00 H new ATOM 115 N LYS A 57 37.109 -8.673 4.889 1.00 0.00 N ATOM 116 CA LYS A 57 37.778 -9.662 4.024 1.00 0.00 C ATOM 117 C LYS A 57 37.380 -9.381 2.581 1.00 0.00 C ATOM 118 O LYS A 57 37.388 -10.254 1.736 1.00 0.00 O ATOM 119 CB LYS A 57 37.369 -11.083 4.414 1.00 0.00 C ATOM 120 CG LYS A 57 35.844 -11.187 4.439 1.00 0.00 C ATOM 121 CD LYS A 57 35.390 -12.254 3.442 1.00 0.00 C ATOM 122 CE LYS A 57 34.543 -13.303 4.165 1.00 0.00 C ATOM 123 NZ LYS A 57 34.121 -14.353 3.196 1.00 0.00 N ATOM 0 H LYS A 57 36.339 -8.176 4.442 1.00 0.00 H new ATOM 0 HA LYS A 57 38.859 -9.581 4.140 1.00 0.00 H new ATOM 0 HB2 LYS A 57 37.781 -11.799 3.703 1.00 0.00 H new ATOM 0 HB3 LYS A 57 37.777 -11.334 5.393 1.00 0.00 H new ATOM 0 HG2 LYS A 57 35.503 -11.442 5.442 1.00 0.00 H new ATOM 0 HG3 LYS A 57 35.399 -10.225 4.186 1.00 0.00 H new ATOM 0 HD2 LYS A 57 34.812 -11.795 2.640 1.00 0.00 H new ATOM 0 HD3 LYS A 57 36.257 -12.727 2.980 1.00 0.00 H new ATOM 0 HE2 LYS A 57 35.115 -13.751 4.977 1.00 0.00 H new ATOM 0 HE3 LYS A 57 33.667 -12.833 4.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 33.545 -15.067 3.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 33.560 -13.918 2.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 34.963 -14.808 2.789 1.00 0.00 H new ATOM 137 N ARG A 58 37.020 -8.162 2.299 1.00 0.00 N ATOM 138 CA ARG A 58 36.604 -7.806 0.921 1.00 0.00 C ATOM 139 C ARG A 58 37.543 -6.732 0.393 1.00 0.00 C ATOM 140 O ARG A 58 37.228 -6.020 -0.539 1.00 0.00 O ATOM 141 CB ARG A 58 35.172 -7.264 0.954 1.00 0.00 C ATOM 142 CG ARG A 58 34.502 -7.477 -0.406 1.00 0.00 C ATOM 143 CD ARG A 58 33.123 -6.812 -0.402 1.00 0.00 C ATOM 144 NE ARG A 58 32.175 -7.627 -1.213 1.00 0.00 N ATOM 145 CZ ARG A 58 32.301 -7.678 -2.512 1.00 0.00 C ATOM 146 NH1 ARG A 58 32.786 -6.657 -3.163 1.00 0.00 N ATOM 147 NH2 ARG A 58 31.945 -8.753 -3.161 1.00 0.00 N ATOM 0 H ARG A 58 36.997 -7.394 2.970 1.00 0.00 H new ATOM 0 HA ARG A 58 36.644 -8.683 0.275 1.00 0.00 H new ATOM 0 HB2 ARG A 58 34.601 -7.769 1.733 1.00 0.00 H new ATOM 0 HB3 ARG A 58 35.181 -6.203 1.202 1.00 0.00 H new ATOM 0 HG2 ARG A 58 35.120 -7.054 -1.198 1.00 0.00 H new ATOM 0 HG3 ARG A 58 34.404 -8.543 -0.613 1.00 0.00 H new ATOM 0 HD2 ARG A 58 32.756 -6.718 0.620 1.00 0.00 H new ATOM 0 HD3 ARG A 58 33.193 -5.803 -0.810 1.00 0.00 H new ATOM 0 HE ARG A 58 31.427 -8.146 -0.753 1.00 0.00 H new ATOM 0 HH11 ARG A 58 33.068 -5.817 -2.658 1.00 0.00 H new ATOM 0 HH12 ARG A 58 32.884 -6.699 -4.177 1.00 0.00 H new ATOM 0 HH21 ARG A 58 31.568 -9.554 -2.654 1.00 0.00 H new ATOM 0 HH22 ARG A 58 32.044 -8.792 -4.175 1.00 0.00 H new ATOM 161 N GLY A 59 38.699 -6.601 0.985 1.00 0.00 N ATOM 162 CA GLY A 59 39.644 -5.561 0.504 1.00 0.00 C ATOM 163 C GLY A 59 41.053 -5.919 0.949 1.00 0.00 C ATOM 164 O GLY A 59 41.315 -7.027 1.353 1.00 0.00 O ATOM 0 H GLY A 59 39.025 -7.163 1.771 1.00 0.00 H new ATOM 0 HA2 GLY A 59 39.601 -5.488 -0.583 1.00 0.00 H new ATOM 0 HA3 GLY A 59 39.362 -4.585 0.900 1.00 0.00 H new ATOM 168 N LYS A 60 41.948 -4.976 0.869 1.00 0.00 N ATOM 169 CA LYS A 60 43.358 -5.189 1.281 1.00 0.00 C ATOM 170 C LYS A 60 43.800 -3.926 2.006 1.00 0.00 C ATOM 171 O LYS A 60 44.194 -2.957 1.388 1.00 0.00 O ATOM 172 CB LYS A 60 44.236 -5.411 0.048 1.00 0.00 C ATOM 173 CG LYS A 60 43.402 -5.329 -1.236 1.00 0.00 C ATOM 174 CD LYS A 60 43.125 -3.864 -1.581 1.00 0.00 C ATOM 175 CE LYS A 60 41.944 -3.783 -2.550 1.00 0.00 C ATOM 176 NZ LYS A 60 41.942 -2.455 -3.228 1.00 0.00 N ATOM 0 H LYS A 60 41.751 -4.037 0.523 1.00 0.00 H new ATOM 0 HA LYS A 60 43.449 -6.065 1.923 1.00 0.00 H new ATOM 0 HB2 LYS A 60 45.028 -4.663 0.021 1.00 0.00 H new ATOM 0 HB3 LYS A 60 44.720 -6.386 0.111 1.00 0.00 H new ATOM 0 HG2 LYS A 60 43.933 -5.811 -2.057 1.00 0.00 H new ATOM 0 HG3 LYS A 60 42.462 -5.865 -1.105 1.00 0.00 H new ATOM 0 HD2 LYS A 60 42.904 -3.301 -0.674 1.00 0.00 H new ATOM 0 HD3 LYS A 60 44.009 -3.411 -2.030 1.00 0.00 H new ATOM 0 HE2 LYS A 60 42.013 -4.580 -3.290 1.00 0.00 H new ATOM 0 HE3 LYS A 60 41.008 -3.929 -2.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 41.138 -2.402 -3.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 41.856 -1.702 -2.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 42.830 -2.333 -3.756 1.00 0.00 H new ATOM 190 N HIS A 61 43.705 -3.899 3.308 1.00 0.00 N ATOM 191 CA HIS A 61 44.092 -2.652 4.023 1.00 0.00 C ATOM 192 C HIS A 61 43.965 -2.807 5.526 1.00 0.00 C ATOM 193 O HIS A 61 43.792 -3.877 6.050 1.00 0.00 O ATOM 194 CB HIS A 61 43.151 -1.547 3.624 1.00 0.00 C ATOM 195 CG HIS A 61 41.758 -2.120 3.610 1.00 0.00 C ATOM 196 ND1 HIS A 61 41.021 -2.279 2.442 1.00 0.00 N ATOM 197 CD2 HIS A 61 40.979 -2.635 4.616 1.00 0.00 C ATOM 198 CE1 HIS A 61 39.856 -2.875 2.776 1.00 0.00 C ATOM 199 NE2 HIS A 61 39.787 -3.107 4.090 1.00 0.00 N ATOM 0 H HIS A 61 43.384 -4.668 3.896 1.00 0.00 H new ATOM 0 HA HIS A 61 45.127 -2.432 3.760 1.00 0.00 H new ATOM 0 HB2 HIS A 61 43.216 -0.716 4.326 1.00 0.00 H new ATOM 0 HB3 HIS A 61 43.414 -1.156 2.641 1.00 0.00 H new ATOM 0 HD1 HIS A 61 41.308 -1.997 1.505 1.00 0.00 H new ATOM 0 HD2 HIS A 61 41.254 -2.667 5.660 1.00 0.00 H new ATOM 0 HE1 HIS A 61 39.079 -3.131 2.071 1.00 0.00 H new ATOM 207 N TRP A 62 44.134 -1.720 6.221 1.00 0.00 N ATOM 208 CA TRP A 62 44.109 -1.754 7.697 1.00 0.00 C ATOM 209 C TRP A 62 42.803 -1.154 8.224 1.00 0.00 C ATOM 210 O TRP A 62 42.038 -0.559 7.491 1.00 0.00 O ATOM 211 CB TRP A 62 45.310 -0.949 8.214 1.00 0.00 C ATOM 212 CG TRP A 62 46.219 -0.561 7.073 1.00 0.00 C ATOM 213 CD1 TRP A 62 46.698 0.679 6.845 1.00 0.00 C ATOM 214 CD2 TRP A 62 46.726 -1.396 5.991 1.00 0.00 C ATOM 215 NE1 TRP A 62 47.488 0.655 5.704 1.00 0.00 N ATOM 216 CE2 TRP A 62 47.528 -0.604 5.138 1.00 0.00 C ATOM 217 CE3 TRP A 62 46.569 -2.751 5.676 1.00 0.00 C ATOM 218 CZ2 TRP A 62 48.149 -1.146 4.007 1.00 0.00 C ATOM 219 CZ3 TRP A 62 47.176 -3.298 4.546 1.00 0.00 C ATOM 220 CH2 TRP A 62 47.967 -2.501 3.709 1.00 0.00 C ATOM 0 H TRP A 62 44.291 -0.797 5.817 1.00 0.00 H new ATOM 0 HA TRP A 62 44.168 -2.785 8.047 1.00 0.00 H new ATOM 0 HB2 TRP A 62 44.961 -0.054 8.729 1.00 0.00 H new ATOM 0 HB3 TRP A 62 45.864 -1.540 8.943 1.00 0.00 H new ATOM 0 HD1 TRP A 62 46.499 1.550 7.452 1.00 0.00 H new ATOM 0 HE1 TRP A 62 47.979 1.467 5.330 1.00 0.00 H new ATOM 0 HE3 TRP A 62 45.970 -3.381 6.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 48.762 -0.525 3.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 47.035 -4.343 4.315 1.00 0.00 H new ATOM 0 HH2 TRP A 62 48.435 -2.931 2.836 1.00 0.00 H new ATOM 231 N ALA A 63 42.543 -1.317 9.494 1.00 0.00 N ATOM 232 CA ALA A 63 41.287 -0.773 10.086 1.00 0.00 C ATOM 233 C ALA A 63 41.131 0.704 9.718 1.00 0.00 C ATOM 234 O ALA A 63 40.251 1.074 8.967 1.00 0.00 O ATOM 235 CB ALA A 63 41.342 -0.914 11.607 1.00 0.00 C ATOM 0 H ALA A 63 43.151 -1.807 10.150 1.00 0.00 H new ATOM 0 HA ALA A 63 40.436 -1.330 9.694 1.00 0.00 H new ATOM 0 HB1 ALA A 63 40.425 -0.517 12.043 1.00 0.00 H new ATOM 0 HB2 ALA A 63 41.443 -1.967 11.871 1.00 0.00 H new ATOM 0 HB3 ALA A 63 42.197 -0.359 11.993 1.00 0.00 H new ATOM 241 N ASN A 64 41.973 1.552 10.248 1.00 0.00 N ATOM 242 CA ASN A 64 41.868 3.007 9.936 1.00 0.00 C ATOM 243 C ASN A 64 41.574 3.190 8.446 1.00 0.00 C ATOM 244 O ASN A 64 40.777 4.019 8.057 1.00 0.00 O ATOM 245 CB ASN A 64 43.188 3.701 10.282 1.00 0.00 C ATOM 246 CG ASN A 64 43.513 3.474 11.759 1.00 0.00 C ATOM 247 OD1 ASN A 64 42.541 3.307 12.613 1.00 0.00 O flip ATOM 248 ND2 ASN A 64 44.666 3.451 12.142 1.00 0.00 N flip ATOM 0 H ASN A 64 42.729 1.299 10.884 1.00 0.00 H new ATOM 0 HA ASN A 64 41.061 3.445 10.523 1.00 0.00 H new ATOM 0 HB2 ASN A 64 43.991 3.310 9.658 1.00 0.00 H new ATOM 0 HB3 ASN A 64 43.115 4.769 10.075 1.00 0.00 H new ATOM 0 HD21 ASN A 64 45.427 3.581 11.476 1.00 0.00 H new ATOM 0 HD22 ASN A 64 44.872 3.301 13.130 1.00 0.00 H new ATOM 255 N GLU A 65 42.210 2.418 7.611 1.00 0.00 N ATOM 256 CA GLU A 65 41.963 2.543 6.148 1.00 0.00 C ATOM 257 C GLU A 65 41.225 1.298 5.656 1.00 0.00 C ATOM 258 O GLU A 65 41.678 0.611 4.762 1.00 0.00 O ATOM 259 CB GLU A 65 43.300 2.665 5.415 1.00 0.00 C ATOM 260 CG GLU A 65 43.051 2.728 3.908 1.00 0.00 C ATOM 261 CD GLU A 65 43.818 3.909 3.311 1.00 0.00 C ATOM 262 OE1 GLU A 65 43.415 5.036 3.552 1.00 0.00 O ATOM 263 OE2 GLU A 65 44.794 3.667 2.621 1.00 0.00 O ATOM 0 H GLU A 65 42.890 1.706 7.878 1.00 0.00 H new ATOM 0 HA GLU A 65 41.360 3.429 5.951 1.00 0.00 H new ATOM 0 HB2 GLU A 65 43.827 3.560 5.745 1.00 0.00 H new ATOM 0 HB3 GLU A 65 43.937 1.813 5.654 1.00 0.00 H new ATOM 0 HG2 GLU A 65 43.370 1.798 3.437 1.00 0.00 H new ATOM 0 HG3 GLU A 65 41.985 2.836 3.709 1.00 0.00 H new ATOM 270 N CYS A 66 40.096 0.996 6.237 1.00 0.00 N ATOM 271 CA CYS A 66 39.343 -0.213 5.799 1.00 0.00 C ATOM 272 C CYS A 66 37.923 0.175 5.383 1.00 0.00 C ATOM 273 O CYS A 66 37.203 0.836 6.105 1.00 0.00 O ATOM 274 CB CYS A 66 39.298 -1.237 6.950 1.00 0.00 C ATOM 275 SG CYS A 66 37.848 -2.329 6.798 1.00 0.00 S ATOM 0 H CYS A 66 39.665 1.530 6.991 1.00 0.00 H new ATOM 0 HA CYS A 66 39.847 -0.660 4.942 1.00 0.00 H new ATOM 0 HB2 CYS A 66 40.210 -1.835 6.945 1.00 0.00 H new ATOM 0 HB3 CYS A 66 39.265 -0.714 7.906 1.00 0.00 H new ATOM 280 N LYS A 67 37.515 -0.272 4.233 1.00 0.00 N ATOM 281 CA LYS A 67 36.140 0.012 3.754 1.00 0.00 C ATOM 282 C LYS A 67 35.675 -1.191 2.960 1.00 0.00 C ATOM 283 O LYS A 67 36.427 -1.795 2.219 1.00 0.00 O ATOM 284 CB LYS A 67 36.122 1.275 2.888 1.00 0.00 C ATOM 285 CG LYS A 67 35.995 2.509 3.786 1.00 0.00 C ATOM 286 CD LYS A 67 35.655 3.734 2.933 1.00 0.00 C ATOM 287 CE LYS A 67 34.266 4.256 3.311 1.00 0.00 C ATOM 288 NZ LYS A 67 34.269 4.694 4.735 1.00 0.00 N ATOM 0 H LYS A 67 38.084 -0.830 3.596 1.00 0.00 H new ATOM 0 HA LYS A 67 35.472 0.189 4.597 1.00 0.00 H new ATOM 0 HB2 LYS A 67 37.035 1.336 2.296 1.00 0.00 H new ATOM 0 HB3 LYS A 67 35.289 1.236 2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 67 35.219 2.348 4.534 1.00 0.00 H new ATOM 0 HG3 LYS A 67 36.928 2.676 4.325 1.00 0.00 H new ATOM 0 HD2 LYS A 67 36.401 4.514 3.085 1.00 0.00 H new ATOM 0 HD3 LYS A 67 35.680 3.471 1.875 1.00 0.00 H new ATOM 0 HE2 LYS A 67 33.991 5.089 2.664 1.00 0.00 H new ATOM 0 HE3 LYS A 67 33.520 3.476 3.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 33.608 5.488 4.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 33.974 3.903 5.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 35.227 4.997 5.003 1.00 0.00 H new ATOM 302 N SER A 68 34.458 -1.581 3.152 1.00 0.00 N ATOM 303 CA SER A 68 33.960 -2.787 2.462 1.00 0.00 C ATOM 304 C SER A 68 32.491 -2.599 2.082 1.00 0.00 C ATOM 305 O SER A 68 31.607 -2.655 2.914 1.00 0.00 O ATOM 306 CB SER A 68 34.129 -3.942 3.439 1.00 0.00 C ATOM 307 OG SER A 68 35.048 -4.884 2.901 1.00 0.00 O ATOM 0 H SER A 68 33.784 -1.115 3.759 1.00 0.00 H new ATOM 0 HA SER A 68 34.509 -2.981 1.540 1.00 0.00 H new ATOM 0 HB2 SER A 68 34.490 -3.572 4.398 1.00 0.00 H new ATOM 0 HB3 SER A 68 33.167 -4.420 3.624 1.00 0.00 H new ATOM 0 HG SER A 68 35.735 -5.089 3.569 1.00 0.00 H new ATOM 313 N LYS A 69 32.230 -2.372 0.824 1.00 0.00 N ATOM 314 CA LYS A 69 30.827 -2.173 0.372 1.00 0.00 C ATOM 315 C LYS A 69 30.094 -3.514 0.373 1.00 0.00 C ATOM 316 O LYS A 69 29.994 -4.180 -0.638 1.00 0.00 O ATOM 317 CB LYS A 69 30.832 -1.586 -1.041 1.00 0.00 C ATOM 318 CG LYS A 69 31.795 -0.398 -1.091 1.00 0.00 C ATOM 319 CD LYS A 69 32.271 -0.183 -2.529 1.00 0.00 C ATOM 320 CE LYS A 69 31.292 0.738 -3.258 1.00 0.00 C ATOM 321 NZ LYS A 69 31.941 1.282 -4.485 1.00 0.00 N ATOM 0 H LYS A 69 32.933 -2.316 0.087 1.00 0.00 H new ATOM 0 HA LYS A 69 30.317 -1.487 1.048 1.00 0.00 H new ATOM 0 HB2 LYS A 69 31.135 -2.345 -1.762 1.00 0.00 H new ATOM 0 HB3 LYS A 69 29.827 -1.267 -1.318 1.00 0.00 H new ATOM 0 HG2 LYS A 69 31.299 0.500 -0.723 1.00 0.00 H new ATOM 0 HG3 LYS A 69 32.649 -0.581 -0.438 1.00 0.00 H new ATOM 0 HD2 LYS A 69 33.269 0.255 -2.531 1.00 0.00 H new ATOM 0 HD3 LYS A 69 32.341 -1.140 -3.047 1.00 0.00 H new ATOM 0 HE2 LYS A 69 30.389 0.189 -3.524 1.00 0.00 H new ATOM 0 HE3 LYS A 69 30.987 1.554 -2.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 31.275 1.908 -4.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 32.790 1.820 -4.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 32.211 0.497 -5.112 1.00 0.00 H new ATOM 335 N THR A 70 29.578 -3.912 1.503 1.00 0.00 N ATOM 336 CA THR A 70 28.848 -5.207 1.577 1.00 0.00 C ATOM 337 C THR A 70 27.400 -4.922 1.993 1.00 0.00 C ATOM 338 O THR A 70 26.466 -5.469 1.440 1.00 0.00 O ATOM 339 CB THR A 70 29.556 -6.125 2.596 1.00 0.00 C ATOM 340 OG1 THR A 70 30.349 -7.074 1.895 1.00 0.00 O ATOM 341 CG2 THR A 70 28.547 -6.874 3.476 1.00 0.00 C ATOM 0 H THR A 70 29.631 -3.394 2.380 1.00 0.00 H new ATOM 0 HA THR A 70 28.843 -5.712 0.611 1.00 0.00 H new ATOM 0 HB THR A 70 30.176 -5.502 3.240 1.00 0.00 H new ATOM 0 HG1 THR A 70 30.803 -7.659 2.537 1.00 0.00 H new ATOM 0 HG21 THR A 70 29.081 -7.511 4.181 1.00 0.00 H new ATOM 0 HG22 THR A 70 27.939 -6.155 4.025 1.00 0.00 H new ATOM 0 HG23 THR A 70 27.903 -7.489 2.848 1.00 0.00 H new ATOM 349 N ASP A 71 27.208 -4.062 2.952 1.00 0.00 N ATOM 350 CA ASP A 71 25.817 -3.736 3.383 1.00 0.00 C ATOM 351 C ASP A 71 25.704 -2.231 3.663 1.00 0.00 C ATOM 352 O ASP A 71 25.652 -1.431 2.751 1.00 0.00 O ATOM 353 CB ASP A 71 25.463 -4.534 4.641 1.00 0.00 C ATOM 354 CG ASP A 71 25.285 -6.009 4.274 1.00 0.00 C ATOM 355 OD1 ASP A 71 24.486 -6.287 3.394 1.00 0.00 O ATOM 356 OD2 ASP A 71 25.948 -6.835 4.879 1.00 0.00 O ATOM 0 H ASP A 71 27.948 -3.572 3.455 1.00 0.00 H new ATOM 0 HA ASP A 71 25.120 -4.004 2.589 1.00 0.00 H new ATOM 0 HB2 ASP A 71 26.250 -4.426 5.387 1.00 0.00 H new ATOM 0 HB3 ASP A 71 24.547 -4.145 5.086 1.00 0.00 H new ATOM 361 N ASN A 72 25.661 -1.834 4.909 1.00 0.00 N ATOM 362 CA ASN A 72 25.547 -0.381 5.220 1.00 0.00 C ATOM 363 C ASN A 72 26.388 -0.051 6.456 1.00 0.00 C ATOM 364 O ASN A 72 25.962 0.677 7.331 1.00 0.00 O ATOM 365 CB ASN A 72 24.082 -0.035 5.492 1.00 0.00 C ATOM 366 CG ASN A 72 23.406 -1.195 6.221 1.00 0.00 C ATOM 367 OD1 ASN A 72 23.964 -1.686 7.289 1.00 0.00 O flip ATOM 368 ND2 ASN A 72 22.357 -1.656 5.816 1.00 0.00 N flip ATOM 0 H ASN A 72 25.700 -2.451 5.720 1.00 0.00 H new ATOM 0 HA ASN A 72 25.909 0.201 4.373 1.00 0.00 H new ATOM 0 HB2 ASN A 72 24.018 0.872 6.093 1.00 0.00 H new ATOM 0 HB3 ASN A 72 23.566 0.168 4.554 1.00 0.00 H new ATOM 0 HD21 ASN A 72 21.920 -1.271 4.979 1.00 0.00 H new ATOM 0 HD22 ASN A 72 21.914 -2.428 6.313 1.00 0.00 H new ATOM 375 N GLN A 73 27.576 -0.579 6.533 1.00 0.00 N ATOM 376 CA GLN A 73 28.445 -0.297 7.711 1.00 0.00 C ATOM 377 C GLN A 73 29.900 -0.189 7.242 1.00 0.00 C ATOM 378 O GLN A 73 30.189 0.429 6.237 1.00 0.00 O ATOM 379 CB GLN A 73 28.305 -1.440 8.723 1.00 0.00 C ATOM 380 CG GLN A 73 28.635 -0.926 10.125 1.00 0.00 C ATOM 381 CD GLN A 73 27.482 -1.262 11.073 1.00 0.00 C ATOM 382 OE1 GLN A 73 27.702 -1.704 12.183 1.00 0.00 O ATOM 383 NE2 GLN A 73 26.254 -1.072 10.678 1.00 0.00 N ATOM 0 H GLN A 73 27.985 -1.195 5.830 1.00 0.00 H new ATOM 0 HA GLN A 73 28.147 0.639 8.183 1.00 0.00 H new ATOM 0 HB2 GLN A 73 27.290 -1.838 8.700 1.00 0.00 H new ATOM 0 HB3 GLN A 73 28.974 -2.258 8.458 1.00 0.00 H new ATOM 0 HG2 GLN A 73 29.559 -1.380 10.483 1.00 0.00 H new ATOM 0 HG3 GLN A 73 28.798 0.151 10.100 1.00 0.00 H new ATOM 0 HE21 GLN A 73 26.070 -0.701 9.746 1.00 0.00 H new ATOM 0 HE22 GLN A 73 25.478 -1.294 11.301 1.00 0.00 H new ATOM 392 N GLY A 74 30.819 -0.791 7.948 1.00 0.00 N ATOM 393 CA GLY A 74 32.245 -0.724 7.521 1.00 0.00 C ATOM 394 C GLY A 74 32.720 -2.145 7.232 1.00 0.00 C ATOM 395 O GLY A 74 33.539 -2.377 6.363 1.00 0.00 O ATOM 0 H GLY A 74 30.644 -1.325 8.799 1.00 0.00 H new ATOM 0 HA2 GLY A 74 32.348 -0.100 6.633 1.00 0.00 H new ATOM 0 HA3 GLY A 74 32.855 -0.270 8.302 1.00 0.00 H new ATOM 399 N ASN A 75 32.196 -3.099 7.949 1.00 0.00 N ATOM 400 CA ASN A 75 32.583 -4.510 7.726 1.00 0.00 C ATOM 401 C ASN A 75 31.369 -5.410 7.987 1.00 0.00 C ATOM 402 O ASN A 75 31.331 -6.150 8.943 1.00 0.00 O ATOM 403 CB ASN A 75 33.679 -4.900 8.685 1.00 0.00 C ATOM 404 CG ASN A 75 33.554 -4.087 9.976 1.00 0.00 C ATOM 405 OD1 ASN A 75 34.542 -3.679 10.552 1.00 0.00 O ATOM 406 ND2 ASN A 75 32.368 -3.831 10.452 1.00 0.00 N ATOM 0 H ASN A 75 31.508 -2.954 8.688 1.00 0.00 H new ATOM 0 HA ASN A 75 32.933 -4.626 6.700 1.00 0.00 H new ATOM 0 HB2 ASN A 75 33.617 -5.965 8.908 1.00 0.00 H new ATOM 0 HB3 ASN A 75 34.653 -4.726 8.228 1.00 0.00 H new ATOM 0 HD21 ASN A 75 32.269 -3.287 11.309 1.00 0.00 H new ATOM 0 HD22 ASN A 75 31.539 -4.174 9.967 1.00 0.00 H new ATOM 413 N PRO A 76 30.417 -5.313 7.116 1.00 0.00 N ATOM 414 CA PRO A 76 29.164 -6.070 7.184 1.00 0.00 C ATOM 415 C PRO A 76 29.372 -7.382 6.458 1.00 0.00 C ATOM 416 O PRO A 76 28.438 -8.034 6.032 1.00 0.00 O ATOM 417 CB PRO A 76 28.196 -5.188 6.398 1.00 0.00 C ATOM 418 CG PRO A 76 29.072 -4.327 5.448 1.00 0.00 C ATOM 419 CD PRO A 76 30.520 -4.450 5.950 1.00 0.00 C ATOM 0 HA PRO A 76 28.816 -6.290 8.193 1.00 0.00 H new ATOM 0 HB2 PRO A 76 27.488 -5.794 5.833 1.00 0.00 H new ATOM 0 HB3 PRO A 76 27.612 -4.557 7.068 1.00 0.00 H new ATOM 0 HG2 PRO A 76 28.988 -4.678 4.420 1.00 0.00 H new ATOM 0 HG3 PRO A 76 28.746 -3.287 5.457 1.00 0.00 H new ATOM 0 HD2 PRO A 76 31.170 -4.882 5.190 1.00 0.00 H new ATOM 0 HD3 PRO A 76 30.936 -3.477 6.210 1.00 0.00 H new ATOM 427 N ILE A 77 30.606 -7.747 6.278 1.00 0.00 N ATOM 428 CA ILE A 77 30.904 -8.984 5.527 1.00 0.00 C ATOM 429 C ILE A 77 30.134 -10.161 6.141 1.00 0.00 C ATOM 430 O ILE A 77 30.360 -10.508 7.284 1.00 0.00 O ATOM 431 CB ILE A 77 32.409 -9.278 5.556 1.00 0.00 C ATOM 432 CG1 ILE A 77 33.215 -7.973 5.634 1.00 0.00 C ATOM 433 CG2 ILE A 77 32.800 -10.032 4.285 1.00 0.00 C ATOM 434 CD1 ILE A 77 32.693 -6.947 4.618 1.00 0.00 C ATOM 0 H ILE A 77 31.421 -7.238 6.621 1.00 0.00 H new ATOM 0 HA ILE A 77 30.594 -8.848 4.491 1.00 0.00 H new ATOM 0 HB ILE A 77 32.630 -9.882 6.436 1.00 0.00 H new ATOM 0 HG12 ILE A 77 33.150 -7.560 6.641 1.00 0.00 H new ATOM 0 HG13 ILE A 77 34.268 -8.179 5.441 1.00 0.00 H new ATOM 0 HG21 ILE A 77 33.869 -10.243 4.302 1.00 0.00 H new ATOM 0 HG22 ILE A 77 32.246 -10.969 4.233 1.00 0.00 H new ATOM 0 HG23 ILE A 77 32.564 -9.422 3.413 1.00 0.00 H new ATOM 0 HD11 ILE A 77 33.279 -6.031 4.692 1.00 0.00 H new ATOM 0 HD12 ILE A 77 32.782 -7.354 3.611 1.00 0.00 H new ATOM 0 HD13 ILE A 77 31.647 -6.726 4.829 1.00 0.00 H new ATOM 446 N PRO A 78 29.245 -10.740 5.372 1.00 0.00 N ATOM 447 CA PRO A 78 28.426 -11.879 5.827 1.00 0.00 C ATOM 448 C PRO A 78 29.237 -13.178 5.773 1.00 0.00 C ATOM 449 O PRO A 78 30.333 -13.202 5.249 1.00 0.00 O ATOM 450 CB PRO A 78 27.275 -11.920 4.819 1.00 0.00 C ATOM 451 CG PRO A 78 27.786 -11.204 3.546 1.00 0.00 C ATOM 452 CD PRO A 78 28.968 -10.320 3.983 1.00 0.00 C ATOM 0 HA PRO A 78 28.084 -11.774 6.857 1.00 0.00 H new ATOM 0 HB2 PRO A 78 26.988 -12.948 4.598 1.00 0.00 H new ATOM 0 HB3 PRO A 78 26.391 -11.421 5.217 1.00 0.00 H new ATOM 0 HG2 PRO A 78 28.101 -11.928 2.794 1.00 0.00 H new ATOM 0 HG3 PRO A 78 26.997 -10.601 3.097 1.00 0.00 H new ATOM 0 HD2 PRO A 78 29.836 -10.471 3.341 1.00 0.00 H new ATOM 0 HD3 PRO A 78 28.713 -9.261 3.931 1.00 0.00 H new ATOM 460 N PRO A 79 28.664 -14.224 6.312 1.00 0.00 N ATOM 461 CA PRO A 79 29.298 -15.554 6.338 1.00 0.00 C ATOM 462 C PRO A 79 29.154 -16.229 4.973 1.00 0.00 C ATOM 463 O PRO A 79 30.105 -16.366 4.229 1.00 0.00 O ATOM 464 CB PRO A 79 28.504 -16.309 7.405 1.00 0.00 C ATOM 465 CG PRO A 79 27.135 -15.595 7.518 1.00 0.00 C ATOM 466 CD PRO A 79 27.330 -14.178 6.945 1.00 0.00 C ATOM 0 HA PRO A 79 30.366 -15.521 6.555 1.00 0.00 H new ATOM 0 HB2 PRO A 79 28.375 -17.355 7.126 1.00 0.00 H new ATOM 0 HB3 PRO A 79 29.028 -16.297 8.360 1.00 0.00 H new ATOM 0 HG2 PRO A 79 26.369 -16.136 6.962 1.00 0.00 H new ATOM 0 HG3 PRO A 79 26.805 -15.551 8.556 1.00 0.00 H new ATOM 0 HD2 PRO A 79 26.554 -13.931 6.221 1.00 0.00 H new ATOM 0 HD3 PRO A 79 27.287 -13.422 7.729 1.00 0.00 H new ATOM 474 N HIS A 80 27.966 -16.647 4.644 1.00 0.00 N ATOM 475 CA HIS A 80 27.741 -17.312 3.331 1.00 0.00 C ATOM 476 C HIS A 80 26.874 -16.412 2.450 1.00 0.00 C ATOM 477 O HIS A 80 27.223 -16.232 1.295 1.00 0.00 O ATOM 478 CB HIS A 80 27.028 -18.648 3.554 1.00 0.00 C ATOM 479 CG HIS A 80 25.978 -18.483 4.618 1.00 0.00 C ATOM 480 ND1 HIS A 80 24.669 -18.136 4.318 1.00 0.00 N ATOM 481 CD2 HIS A 80 26.027 -18.611 5.984 1.00 0.00 C ATOM 482 CE1 HIS A 80 23.992 -18.068 5.478 1.00 0.00 C ATOM 483 NE2 HIS A 80 24.772 -18.349 6.525 1.00 0.00 N ATOM 484 OXT HIS A 80 25.875 -15.916 2.945 1.00 0.00 O ATOM 0 H HIS A 80 27.136 -16.557 5.230 1.00 0.00 H new ATOM 0 HA HIS A 80 28.698 -17.488 2.841 1.00 0.00 H new ATOM 0 HB2 HIS A 80 26.570 -18.988 2.625 1.00 0.00 H new ATOM 0 HB3 HIS A 80 27.747 -19.411 3.852 1.00 0.00 H new ATOM 0 HD2 HIS A 80 26.906 -18.875 6.553 1.00 0.00 H new ATOM 0 HE1 HIS A 80 22.944 -17.817 5.554 1.00 0.00 H new ATOM 0 HE2 HIS A 80 24.505 -18.368 7.509 1.00 0.00 H new TER 492 HIS A 80 HETATM 493 ZN ZN A 81 38.659 -4.008 5.471 1.00 0.00 ZN