USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 hydrogens (5 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 19 HIS HE2 : A 19 HIS NE2 : A 27 ZNZN :(H bumps) USER MOD NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 27 ZNZN :(H bumps) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 172:sc=-0.00645 (180deg=-0.105) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0232) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0634 USER MOD Single : A 17 SER OG : rot 75:sc= 1.06 USER MOD Single : A 20 GLN : amide:sc= -1.58 K(o=-1.6,f=-2.7!) USER MOD Single : A 24 LYS NZ :NH3+ 173:sc= -0.0159 (180deg=-0.113) USER MOD Single : A 25 ASN : amide:sc= 1.02 K(o=1,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.978 -3.579 1.486 1.00 0.00 C HETATM 2 O ACE A 0 9.908 -3.677 0.690 1.00 0.00 O HETATM 3 CH3 ACE A 0 8.785 -4.643 2.566 1.00 0.00 C HETATM 0 H1 ACE A 0 8.849 -4.178 3.550 1.00 0.00 H new HETATM 0 H2 ACE A 0 7.807 -5.109 2.447 1.00 0.00 H new HETATM 0 H3 ACE A 0 9.562 -5.402 2.472 1.00 0.00 H new ATOM 7 N TYR A 1 8.121 -2.556 1.428 1.00 0.00 N ATOM 8 CA TYR A 1 6.979 -2.344 2.307 1.00 0.00 C ATOM 9 C TYR A 1 5.823 -3.201 1.797 1.00 0.00 C ATOM 10 O TYR A 1 5.562 -3.222 0.596 1.00 0.00 O ATOM 11 CB TYR A 1 6.588 -0.861 2.324 1.00 0.00 C ATOM 12 CG TYR A 1 7.537 0.040 3.090 1.00 0.00 C ATOM 13 CD1 TYR A 1 8.812 0.337 2.574 1.00 0.00 C ATOM 14 CD2 TYR A 1 7.128 0.609 4.311 1.00 0.00 C ATOM 15 CE1 TYR A 1 9.677 1.187 3.285 1.00 0.00 C ATOM 16 CE2 TYR A 1 7.975 1.500 4.993 1.00 0.00 C ATOM 17 CZ TYR A 1 9.257 1.776 4.486 1.00 0.00 C ATOM 18 OH TYR A 1 10.078 2.649 5.134 1.00 0.00 O ATOM 0 H TYR A 1 8.214 -1.819 0.729 1.00 0.00 H new ATOM 0 HA TYR A 1 7.230 -2.631 3.328 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.523 -0.505 1.296 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.592 -0.768 2.757 1.00 0.00 H new ATOM 0 HD1 TYR A 1 9.126 -0.088 1.632 1.00 0.00 H new ATOM 0 HD2 TYR A 1 6.162 0.361 4.725 1.00 0.00 H new ATOM 0 HE1 TYR A 1 10.668 1.387 2.905 1.00 0.00 H new ATOM 0 HE2 TYR A 1 7.641 1.972 5.905 1.00 0.00 H new ATOM 0 HH TYR A 1 9.638 2.968 5.949 1.00 0.00 H new ATOM 28 N LYS A 2 5.142 -3.900 2.710 1.00 0.00 N ATOM 29 CA LYS A 2 4.028 -4.788 2.402 1.00 0.00 C ATOM 30 C LYS A 2 2.720 -4.146 2.860 1.00 0.00 C ATOM 31 O LYS A 2 2.680 -3.499 3.905 1.00 0.00 O ATOM 32 CB LYS A 2 4.245 -6.165 3.049 1.00 0.00 C ATOM 33 CG LYS A 2 4.396 -6.119 4.577 1.00 0.00 C ATOM 34 CD LYS A 2 4.514 -7.540 5.145 1.00 0.00 C ATOM 35 CE LYS A 2 4.749 -7.525 6.660 1.00 0.00 C ATOM 36 NZ LYS A 2 3.635 -6.892 7.386 1.00 0.00 N ATOM 0 H LYS A 2 5.359 -3.860 3.706 1.00 0.00 H new ATOM 0 HA LYS A 2 3.971 -4.942 1.324 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.404 -6.811 2.796 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.137 -6.621 2.619 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.279 -5.539 4.844 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.537 -5.614 5.019 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.604 -8.098 4.923 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.336 -8.062 4.654 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.880 -8.547 7.016 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.674 -6.991 6.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.769 -7.023 8.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.611 -5.876 7.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.738 -7.330 7.095 1.00 0.00 H new ATOM 50 N CYS A 3 1.652 -4.322 2.079 1.00 0.00 N ATOM 51 CA CYS A 3 0.333 -3.765 2.370 1.00 0.00 C ATOM 52 C CYS A 3 -0.481 -4.644 3.327 1.00 0.00 C ATOM 53 O CYS A 3 -1.438 -4.171 3.940 1.00 0.00 O ATOM 54 CB CYS A 3 -0.398 -3.489 1.051 1.00 0.00 C ATOM 55 SG CYS A 3 -2.135 -3.969 0.996 1.00 0.00 S ATOM 0 H CYS A 3 1.681 -4.863 1.215 1.00 0.00 H new ATOM 0 HA CYS A 3 0.461 -2.821 2.900 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.329 -2.423 0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.128 -4.010 0.251 1.00 0.00 H new ATOM 60 N GLY A 4 -0.130 -5.924 3.476 1.00 0.00 N ATOM 61 CA GLY A 4 -0.837 -6.827 4.378 1.00 0.00 C ATOM 62 C GLY A 4 -2.122 -7.351 3.739 1.00 0.00 C ATOM 63 O GLY A 4 -2.317 -8.559 3.651 1.00 0.00 O ATOM 0 H GLY A 4 0.647 -6.358 2.977 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.190 -7.664 4.640 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.075 -6.306 5.306 1.00 0.00 H new ATOM 67 N LEU A 5 -2.994 -6.453 3.267 1.00 0.00 N ATOM 68 CA LEU A 5 -4.239 -6.849 2.608 1.00 0.00 C ATOM 69 C LEU A 5 -3.942 -7.462 1.232 1.00 0.00 C ATOM 70 O LEU A 5 -4.788 -8.147 0.662 1.00 0.00 O ATOM 71 CB LEU A 5 -5.188 -5.648 2.476 1.00 0.00 C ATOM 72 CG LEU A 5 -5.586 -5.012 3.819 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.447 -3.773 3.547 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.375 -5.987 4.703 1.00 0.00 C ATOM 0 H LEU A 5 -2.858 -5.444 3.331 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.732 -7.603 3.222 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.713 -4.890 1.854 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.091 -5.967 1.956 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.673 -4.743 4.349 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.734 -3.315 4.493 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.877 -3.057 2.955 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.343 -4.065 2.999 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.636 -5.498 5.641 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.286 -6.291 4.187 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.765 -6.866 4.910 1.00 0.00 H new ATOM 86 N CYS A 6 -2.736 -7.232 0.708 1.00 0.00 N ATOM 87 CA CYS A 6 -2.217 -7.761 -0.532 1.00 0.00 C ATOM 88 C CYS A 6 -0.713 -7.518 -0.439 1.00 0.00 C ATOM 89 O CYS A 6 -0.256 -6.394 -0.238 1.00 0.00 O ATOM 90 CB CYS A 6 -2.871 -7.151 -1.781 1.00 0.00 C ATOM 91 SG CYS A 6 -2.226 -5.566 -2.354 1.00 0.00 S ATOM 0 H CYS A 6 -2.060 -6.630 1.178 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.447 -8.819 -0.654 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.779 -7.869 -2.596 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.936 -7.031 -1.581 1.00 0.00 H new ATOM 96 N GLU A 7 0.075 -8.582 -0.521 1.00 0.00 N ATOM 97 CA GLU A 7 1.522 -8.520 -0.397 1.00 0.00 C ATOM 98 C GLU A 7 2.199 -8.000 -1.667 1.00 0.00 C ATOM 99 O GLU A 7 3.050 -8.669 -2.248 1.00 0.00 O ATOM 100 CB GLU A 7 2.075 -9.889 0.037 1.00 0.00 C ATOM 101 CG GLU A 7 1.576 -10.350 1.421 1.00 0.00 C ATOM 102 CD GLU A 7 0.135 -10.863 1.468 1.00 0.00 C ATOM 103 OE1 GLU A 7 -0.439 -11.104 0.381 1.00 0.00 O ATOM 104 OE2 GLU A 7 -0.364 -11.013 2.603 1.00 0.00 O ATOM 0 H GLU A 7 -0.280 -9.525 -0.678 1.00 0.00 H new ATOM 0 HA GLU A 7 1.760 -7.793 0.380 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.796 -10.636 -0.707 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.164 -9.843 0.050 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.236 -11.140 1.780 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.669 -9.516 2.117 1.00 0.00 H new ATOM 111 N ARG A 8 1.838 -6.784 -2.073 1.00 0.00 N ATOM 112 CA ARG A 8 2.467 -6.096 -3.183 1.00 0.00 C ATOM 113 C ARG A 8 3.625 -5.322 -2.542 1.00 0.00 C ATOM 114 O ARG A 8 3.453 -4.737 -1.473 1.00 0.00 O ATOM 115 CB ARG A 8 1.458 -5.180 -3.886 1.00 0.00 C ATOM 116 CG ARG A 8 0.476 -5.953 -4.774 1.00 0.00 C ATOM 117 CD ARG A 8 -0.500 -4.974 -5.441 1.00 0.00 C ATOM 118 NE ARG A 8 -1.407 -5.665 -6.372 1.00 0.00 N ATOM 119 CZ ARG A 8 -2.746 -5.729 -6.313 1.00 0.00 C ATOM 120 NH1 ARG A 8 -3.435 -5.294 -5.256 1.00 0.00 N ATOM 121 NH2 ARG A 8 -3.415 -6.246 -7.345 1.00 0.00 N ATOM 0 H ARG A 8 1.091 -6.248 -1.631 1.00 0.00 H new ATOM 0 HA ARG A 8 2.828 -6.769 -3.961 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.900 -4.619 -3.137 1.00 0.00 H new ATOM 0 HB3 ARG A 8 1.996 -4.453 -4.494 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.021 -6.512 -5.534 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.074 -6.680 -4.177 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.084 -4.463 -4.676 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.061 -4.209 -5.978 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.966 -6.152 -7.153 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.944 -4.896 -4.456 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.453 -5.360 -5.249 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.908 -6.585 -8.163 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.433 -6.302 -7.316 1.00 0.00 H new ATOM 135 N SER A 9 4.802 -5.342 -3.167 1.00 0.00 N ATOM 136 CA SER A 9 5.998 -4.685 -2.656 1.00 0.00 C ATOM 137 C SER A 9 6.021 -3.201 -3.027 1.00 0.00 C ATOM 138 O SER A 9 6.020 -2.873 -4.212 1.00 0.00 O ATOM 139 CB SER A 9 7.233 -5.387 -3.230 1.00 0.00 C ATOM 140 OG SER A 9 7.107 -6.788 -3.066 1.00 0.00 O ATOM 0 H SER A 9 4.950 -5.822 -4.054 1.00 0.00 H new ATOM 0 HA SER A 9 5.998 -4.754 -1.568 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.343 -5.144 -4.287 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.132 -5.032 -2.726 1.00 0.00 H new ATOM 0 HG SER A 9 7.898 -7.233 -3.436 1.00 0.00 H new ATOM 146 N PHE A 10 6.060 -2.313 -2.030 1.00 0.00 N ATOM 147 CA PHE A 10 6.114 -0.867 -2.215 1.00 0.00 C ATOM 148 C PHE A 10 7.470 -0.339 -1.756 1.00 0.00 C ATOM 149 O PHE A 10 8.024 -0.819 -0.771 1.00 0.00 O ATOM 150 CB PHE A 10 4.976 -0.208 -1.435 1.00 0.00 C ATOM 151 CG PHE A 10 3.620 -0.603 -1.969 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.146 0.001 -3.144 1.00 0.00 C ATOM 153 CD2 PHE A 10 2.961 -1.732 -1.452 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.074 -0.570 -3.844 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.845 -2.264 -2.109 1.00 0.00 C ATOM 156 CZ PHE A 10 1.445 -1.727 -3.346 1.00 0.00 C ATOM 0 H PHE A 10 6.055 -2.590 -1.048 1.00 0.00 H new ATOM 0 HA PHE A 10 5.993 -0.626 -3.271 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.047 -0.488 -0.384 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.083 0.876 -1.484 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.608 0.907 -3.509 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.318 -2.192 -0.542 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.731 -0.123 -4.765 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.294 -3.082 -1.669 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.657 -2.201 -3.912 1.00 0.00 H new ATOM 166 N VAL A 11 8.005 0.651 -2.471 1.00 0.00 N ATOM 167 CA VAL A 11 9.307 1.226 -2.158 1.00 0.00 C ATOM 168 C VAL A 11 9.308 1.990 -0.831 1.00 0.00 C ATOM 169 O VAL A 11 10.317 1.983 -0.130 1.00 0.00 O ATOM 170 CB VAL A 11 9.824 2.083 -3.329 1.00 0.00 C ATOM 171 CG1 VAL A 11 9.873 1.259 -4.622 1.00 0.00 C ATOM 172 CG2 VAL A 11 9.001 3.355 -3.567 1.00 0.00 C ATOM 0 H VAL A 11 7.548 1.073 -3.279 1.00 0.00 H new ATOM 0 HA VAL A 11 10.004 0.399 -2.022 1.00 0.00 H new ATOM 0 HB VAL A 11 10.828 2.398 -3.045 1.00 0.00 H new ATOM 0 HG11 VAL A 11 10.241 1.882 -5.437 1.00 0.00 H new ATOM 0 HG12 VAL A 11 10.541 0.408 -4.486 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.872 0.900 -4.863 1.00 0.00 H new ATOM 0 HG21 VAL A 11 9.422 3.909 -4.406 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.969 3.084 -3.792 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.026 3.977 -2.672 1.00 0.00 H new ATOM 182 N GLU A 12 8.199 2.654 -0.480 1.00 0.00 N ATOM 183 CA GLU A 12 8.118 3.429 0.750 1.00 0.00 C ATOM 184 C GLU A 12 6.686 3.558 1.267 1.00 0.00 C ATOM 185 O GLU A 12 5.717 3.259 0.563 1.00 0.00 O ATOM 186 CB GLU A 12 8.778 4.802 0.542 1.00 0.00 C ATOM 187 CG GLU A 12 7.986 5.707 -0.413 1.00 0.00 C ATOM 188 CD GLU A 12 8.747 6.985 -0.760 1.00 0.00 C ATOM 189 OE1 GLU A 12 9.402 7.528 0.156 1.00 0.00 O ATOM 190 OE2 GLU A 12 8.650 7.394 -1.937 1.00 0.00 O ATOM 0 H GLU A 12 7.345 2.665 -1.038 1.00 0.00 H new ATOM 0 HA GLU A 12 8.664 2.891 1.525 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.880 5.300 1.506 1.00 0.00 H new ATOM 0 HB3 GLU A 12 9.785 4.660 0.149 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.763 5.159 -1.328 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.031 5.967 0.044 1.00 0.00 H new ATOM 197 N LYS A 13 6.577 4.030 2.513 1.00 0.00 N ATOM 198 CA LYS A 13 5.325 4.271 3.216 1.00 0.00 C ATOM 199 C LYS A 13 4.401 5.155 2.376 1.00 0.00 C ATOM 200 O LYS A 13 3.197 4.915 2.329 1.00 0.00 O ATOM 201 CB LYS A 13 5.647 4.865 4.597 1.00 0.00 C ATOM 202 CG LYS A 13 4.424 5.145 5.490 1.00 0.00 C ATOM 203 CD LYS A 13 3.710 6.493 5.268 1.00 0.00 C ATOM 204 CE LYS A 13 4.620 7.724 5.360 1.00 0.00 C ATOM 205 NZ LYS A 13 5.413 7.734 6.601 1.00 0.00 N ATOM 0 H LYS A 13 7.395 4.262 3.077 1.00 0.00 H new ATOM 0 HA LYS A 13 4.782 3.339 3.372 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.312 4.181 5.123 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.195 5.797 4.456 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.699 4.345 5.338 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.742 5.094 6.531 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.237 6.481 4.286 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.913 6.592 6.005 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.291 7.744 4.501 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.013 8.628 5.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.963 8.615 6.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.776 7.673 7.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.061 6.921 6.605 1.00 0.00 H new ATOM 219 N SER A 14 4.939 6.176 1.707 1.00 0.00 N ATOM 220 CA SER A 14 4.161 7.053 0.847 1.00 0.00 C ATOM 221 C SER A 14 3.444 6.231 -0.232 1.00 0.00 C ATOM 222 O SER A 14 2.223 6.306 -0.365 1.00 0.00 O ATOM 223 CB SER A 14 5.094 8.108 0.238 1.00 0.00 C ATOM 224 OG SER A 14 6.102 8.438 1.178 1.00 0.00 O ATOM 0 H SER A 14 5.930 6.414 1.750 1.00 0.00 H new ATOM 0 HA SER A 14 3.393 7.566 1.425 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.545 7.726 -0.678 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.527 8.999 -0.033 1.00 0.00 H new ATOM 0 HG SER A 14 6.701 9.111 0.792 1.00 0.00 H new ATOM 230 N ALA A 15 4.205 5.432 -0.993 1.00 0.00 N ATOM 231 CA ALA A 15 3.651 4.590 -2.046 1.00 0.00 C ATOM 232 C ALA A 15 2.617 3.641 -1.452 1.00 0.00 C ATOM 233 O ALA A 15 1.547 3.456 -2.025 1.00 0.00 O ATOM 234 CB ALA A 15 4.753 3.810 -2.767 1.00 0.00 C ATOM 0 H ALA A 15 5.217 5.356 -0.891 1.00 0.00 H new ATOM 0 HA ALA A 15 3.166 5.229 -2.784 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.310 3.191 -3.547 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.459 4.509 -3.216 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.276 3.174 -2.052 1.00 0.00 H new ATOM 240 N LEU A 16 2.928 3.048 -0.296 1.00 0.00 N ATOM 241 CA LEU A 16 2.037 2.152 0.391 1.00 0.00 C ATOM 242 C LEU A 16 0.709 2.864 0.657 1.00 0.00 C ATOM 243 O LEU A 16 -0.358 2.366 0.311 1.00 0.00 O ATOM 244 CB LEU A 16 2.763 1.738 1.678 1.00 0.00 C ATOM 245 CG LEU A 16 2.256 0.467 2.341 1.00 0.00 C ATOM 246 CD1 LEU A 16 0.771 0.534 2.653 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.475 -0.732 1.438 1.00 0.00 C ATOM 0 H LEU A 16 3.818 3.188 0.182 1.00 0.00 H new ATOM 0 HA LEU A 16 1.793 1.263 -0.190 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.821 1.610 1.451 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.687 2.555 2.395 1.00 0.00 H new ATOM 0 HG LEU A 16 2.818 0.366 3.270 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.456 -0.396 3.125 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.578 1.367 3.329 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.211 0.679 1.729 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.105 -1.631 1.931 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.938 -0.585 0.501 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.540 -0.843 1.232 1.00 0.00 H new ATOM 259 N SER A 17 0.768 4.048 1.263 1.00 0.00 N ATOM 260 CA SER A 17 -0.413 4.828 1.587 1.00 0.00 C ATOM 261 C SER A 17 -1.213 5.128 0.322 1.00 0.00 C ATOM 262 O SER A 17 -2.430 4.967 0.319 1.00 0.00 O ATOM 263 CB SER A 17 -0.012 6.111 2.322 1.00 0.00 C ATOM 264 OG SER A 17 0.807 5.802 3.435 1.00 0.00 O ATOM 0 H SER A 17 1.643 4.491 1.542 1.00 0.00 H new ATOM 0 HA SER A 17 -1.054 4.250 2.253 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.521 6.776 1.643 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.904 6.642 2.654 1.00 0.00 H new ATOM 0 HG SER A 17 1.707 5.569 3.124 1.00 0.00 H new ATOM 270 N ARG A 18 -0.538 5.541 -0.756 1.00 0.00 N ATOM 271 CA ARG A 18 -1.218 5.782 -2.024 1.00 0.00 C ATOM 272 C ARG A 18 -1.914 4.487 -2.456 1.00 0.00 C ATOM 273 O ARG A 18 -3.075 4.512 -2.863 1.00 0.00 O ATOM 274 CB ARG A 18 -0.236 6.281 -3.094 1.00 0.00 C ATOM 275 CG ARG A 18 0.336 7.677 -2.798 1.00 0.00 C ATOM 276 CD ARG A 18 -0.689 8.812 -2.939 1.00 0.00 C ATOM 277 NE ARG A 18 -1.256 8.887 -4.294 1.00 0.00 N ATOM 278 CZ ARG A 18 -0.675 9.479 -5.349 1.00 0.00 C ATOM 279 NH1 ARG A 18 0.541 10.017 -5.244 1.00 0.00 N ATOM 280 NH2 ARG A 18 -1.319 9.532 -6.515 1.00 0.00 N ATOM 0 H ARG A 18 0.467 5.713 -0.773 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.964 6.567 -1.899 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.586 5.571 -3.180 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.742 6.302 -4.059 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.738 7.687 -1.785 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.170 7.868 -3.473 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.493 8.664 -2.219 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.213 9.761 -2.694 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.167 8.453 -4.444 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.040 9.981 -4.355 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.972 10.464 -6.053 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.250 9.124 -6.603 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.881 9.981 -7.319 1.00 0.00 H new ATOM 294 N HIS A 19 -1.232 3.344 -2.344 1.00 0.00 N ATOM 295 CA HIS A 19 -1.818 2.064 -2.682 1.00 0.00 C ATOM 296 C HIS A 19 -3.010 1.794 -1.764 1.00 0.00 C ATOM 297 O HIS A 19 -3.994 1.255 -2.243 1.00 0.00 O ATOM 298 CB HIS A 19 -0.719 1.008 -2.691 1.00 0.00 C ATOM 299 CG HIS A 19 -1.284 -0.365 -2.831 1.00 0.00 C ATOM 300 ND1 HIS A 19 -2.021 -0.840 -3.891 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.416 -1.240 -1.796 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.597 -1.982 -3.488 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.270 -2.248 -2.217 1.00 0.00 N ATOM 0 H HIS A 19 -0.267 3.290 -2.018 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.238 2.046 -3.688 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.030 1.205 -3.512 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.142 1.073 -1.768 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -2.112 -0.406 -4.809 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.944 -1.163 -0.828 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.235 -2.600 -4.102 1.00 0.00 H new ATOM 311 N GLN A 20 -3.007 2.167 -0.478 1.00 0.00 N ATOM 312 CA GLN A 20 -4.201 1.996 0.340 1.00 0.00 C ATOM 313 C GLN A 20 -5.415 2.809 -0.123 1.00 0.00 C ATOM 314 O GLN A 20 -6.476 2.699 0.484 1.00 0.00 O ATOM 315 CB GLN A 20 -3.872 2.159 1.818 1.00 0.00 C ATOM 316 CG GLN A 20 -2.879 1.079 2.250 1.00 0.00 C ATOM 317 CD GLN A 20 -3.330 -0.349 1.979 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.919 -1.015 2.823 1.00 0.00 O ATOM 319 NE2 GLN A 20 -3.039 -0.808 0.773 1.00 0.00 N ATOM 0 H GLN A 20 -2.208 2.579 0.004 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.532 0.968 0.194 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.450 3.147 1.999 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.783 2.087 2.413 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.933 1.250 1.737 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.687 1.188 3.317 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.547 -0.213 0.106 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.307 -1.756 0.510 1.00 0.00 H new ATOM 328 N ARG A 21 -5.311 3.579 -1.216 1.00 0.00 N ATOM 329 CA ARG A 21 -6.497 4.159 -1.829 1.00 0.00 C ATOM 330 C ARG A 21 -7.383 2.958 -2.226 1.00 0.00 C ATOM 331 O ARG A 21 -8.613 3.027 -2.169 1.00 0.00 O ATOM 332 CB ARG A 21 -6.085 5.003 -3.042 1.00 0.00 C ATOM 333 CG ARG A 21 -7.279 5.687 -3.716 1.00 0.00 C ATOM 334 CD ARG A 21 -6.781 6.589 -4.850 1.00 0.00 C ATOM 335 NE ARG A 21 -7.896 7.229 -5.566 1.00 0.00 N ATOM 336 CZ ARG A 21 -8.603 6.672 -6.560 1.00 0.00 C ATOM 337 NH1 ARG A 21 -8.371 5.415 -6.941 1.00 0.00 N ATOM 338 NH2 ARG A 21 -9.548 7.383 -7.177 1.00 0.00 N ATOM 0 H ARG A 21 -4.432 3.807 -1.681 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.041 4.827 -1.161 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.368 5.760 -2.726 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.578 4.367 -3.768 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.966 4.938 -4.109 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.833 6.276 -2.986 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.122 7.356 -4.442 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.189 6.000 -5.550 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.152 8.175 -5.283 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.649 4.866 -6.475 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.916 5.003 -7.698 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -9.730 8.345 -6.892 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -10.089 6.964 -7.934 1.00 0.00 H new ATOM 352 N VAL A 22 -6.732 1.846 -2.593 1.00 0.00 N ATOM 353 CA VAL A 22 -7.277 0.560 -2.924 1.00 0.00 C ATOM 354 C VAL A 22 -7.629 -0.113 -1.596 1.00 0.00 C ATOM 355 O VAL A 22 -6.886 0.027 -0.629 1.00 0.00 O ATOM 356 CB VAL A 22 -6.131 -0.245 -3.558 1.00 0.00 C ATOM 357 CG1 VAL A 22 -6.603 -1.533 -4.176 1.00 0.00 C ATOM 358 CG2 VAL A 22 -5.352 0.445 -4.677 1.00 0.00 C ATOM 0 H VAL A 22 -5.715 1.844 -2.667 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.140 0.625 -3.586 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.481 -0.386 -2.694 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.754 -2.062 -4.609 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.066 -2.156 -3.410 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -7.332 -1.316 -4.957 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.572 -0.223 -5.042 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.030 0.692 -5.494 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.898 1.359 -4.294 1.00 0.00 H new ATOM 368 N HIS A 23 -8.733 -0.859 -1.551 1.00 0.00 N ATOM 369 CA HIS A 23 -9.239 -1.619 -0.413 1.00 0.00 C ATOM 370 C HIS A 23 -9.539 -0.760 0.808 1.00 0.00 C ATOM 371 O HIS A 23 -10.697 -0.560 1.169 1.00 0.00 O ATOM 372 CB HIS A 23 -8.349 -2.816 -0.008 1.00 0.00 C ATOM 373 CG HIS A 23 -7.079 -3.078 -0.779 1.00 0.00 C ATOM 374 ND1 HIS A 23 -6.969 -4.029 -1.767 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.809 -2.683 -0.423 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.665 -4.213 -2.006 1.00 0.00 C ATOM 377 NE2 HIS A 23 -4.922 -3.471 -1.179 1.00 0.00 N ATOM 0 H HIS A 23 -9.338 -0.953 -2.367 1.00 0.00 H new ATOM 0 HA HIS A 23 -10.182 -2.023 -0.782 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -8.077 -2.684 1.039 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.961 -3.716 -0.067 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -7.741 -4.507 -2.233 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.546 -1.920 0.294 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.267 -4.871 -2.764 1.00 0.00 H new ATOM 385 N LYS A 24 -8.488 -0.260 1.450 1.00 0.00 N ATOM 386 CA LYS A 24 -8.573 0.480 2.697 1.00 0.00 C ATOM 387 C LYS A 24 -8.979 1.943 2.463 1.00 0.00 C ATOM 388 O LYS A 24 -8.368 2.862 3.002 1.00 0.00 O ATOM 389 CB LYS A 24 -7.280 0.303 3.509 1.00 0.00 C ATOM 390 CG LYS A 24 -7.502 0.634 4.995 1.00 0.00 C ATOM 391 CD LYS A 24 -6.293 0.283 5.875 1.00 0.00 C ATOM 392 CE LYS A 24 -5.017 1.039 5.492 1.00 0.00 C ATOM 393 NZ LYS A 24 -5.215 2.499 5.484 1.00 0.00 N ATOM 0 H LYS A 24 -7.533 -0.362 1.107 1.00 0.00 H new ATOM 0 HA LYS A 24 -9.376 0.066 3.307 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.925 -0.723 3.412 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.502 0.949 3.103 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.722 1.697 5.096 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.376 0.092 5.356 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.536 0.500 6.915 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.104 -0.789 5.809 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.222 0.786 6.194 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.686 0.714 4.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.301 2.973 5.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.866 2.757 4.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.618 2.800 6.394 1.00 0.00 H new ATOM 407 N ASN A 25 -10.029 2.139 1.658 1.00 0.00 N ATOM 408 CA ASN A 25 -10.603 3.415 1.248 1.00 0.00 C ATOM 409 C ASN A 25 -11.607 3.118 0.134 1.00 0.00 C ATOM 410 O ASN A 25 -12.801 3.344 0.292 1.00 0.00 O ATOM 411 CB ASN A 25 -9.516 4.402 0.788 1.00 0.00 C ATOM 412 CG ASN A 25 -10.076 5.528 -0.077 1.00 0.00 C ATOM 413 OD1 ASN A 25 -10.594 6.514 0.434 1.00 0.00 O ATOM 414 ND2 ASN A 25 -9.980 5.395 -1.397 1.00 0.00 N ATOM 0 H ASN A 25 -10.532 1.351 1.250 1.00 0.00 H new ATOM 0 HA ASN A 25 -11.102 3.897 2.089 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.025 4.830 1.662 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.754 3.862 0.227 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -10.343 6.125 -2.011 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.544 4.563 -1.795 1.00 0.00 H new HETATM 421 N NH2 A 26 -11.131 2.602 -1.000 1.00 0.00 N TER 424 NH2 A 26 HETATM 425 ZN ZN A 27 -2.944 -3.742 -1.143 1.00 0.00 ZN