USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 324 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 13 CYS SG : rot 131:sc= 1.18 USER MOD Set 1.2: A 16 CYS SG : rot 125:sc= -0.445 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -2.31! K(o=-1.6!,f=-3.9) USER MOD Set 1.4: A 32 ASN : amide:sc= -0.0661 X(o=-1.6,f=-1.6) USER MOD Set 1.5: A 33 THR OG1 : rot -160:sc= 0.00488 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.04 K(o=-1,f=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0332 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.384 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0.964 K(o=0.96,f=-5.8!) USER MOD Single : A 35 LYS NZ :NH3+ 168:sc= 1.09 (180deg=0.817) USER MOD Single : A 37 ASN : amide:sc= -1.38 K(o=-1.4,f=-6.9!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -1.02 K(o=-1,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 56 N VAL A 10 -4.807 -0.395 -4.655 1.00 0.00 N ATOM 57 CA VAL A 10 -4.187 -1.036 -3.511 1.00 0.00 C ATOM 58 C VAL A 10 -2.673 -0.965 -3.621 1.00 0.00 C ATOM 59 O VAL A 10 -2.099 -1.265 -4.671 1.00 0.00 O ATOM 60 CB VAL A 10 -4.608 -2.510 -3.340 1.00 0.00 C ATOM 61 CG1 VAL A 10 -5.934 -2.619 -2.606 1.00 0.00 C ATOM 62 CG2 VAL A 10 -4.694 -3.220 -4.684 1.00 0.00 C ATOM 0 HA VAL A 10 -4.533 -0.490 -2.634 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.839 -2.999 -2.742 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -6.206 -3.669 -2.500 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.842 -2.166 -1.619 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.707 -2.100 -3.172 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.993 -4.257 -4.529 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -5.430 -2.720 -5.313 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.720 -3.192 -5.173 1.00 0.00 H new ATOM 72 N TYR A 11 -2.033 -0.557 -2.546 1.00 0.00 N ATOM 73 CA TYR A 11 -0.588 -0.461 -2.514 1.00 0.00 C ATOM 74 C TYR A 11 -0.045 -1.529 -1.586 1.00 0.00 C ATOM 75 O TYR A 11 -0.309 -1.495 -0.392 1.00 0.00 O ATOM 76 CB TYR A 11 -0.154 0.925 -2.023 1.00 0.00 C ATOM 77 CG TYR A 11 -0.899 2.069 -2.679 1.00 0.00 C ATOM 78 CD1 TYR A 11 -0.861 2.256 -4.053 1.00 0.00 C ATOM 79 CD2 TYR A 11 -1.646 2.961 -1.918 1.00 0.00 C ATOM 80 CE1 TYR A 11 -1.544 3.296 -4.650 1.00 0.00 C ATOM 81 CE2 TYR A 11 -2.333 4.004 -2.509 1.00 0.00 C ATOM 82 CZ TYR A 11 -2.275 4.168 -3.874 1.00 0.00 C ATOM 83 OH TYR A 11 -2.953 5.207 -4.465 1.00 0.00 O ATOM 0 H TYR A 11 -2.493 -0.285 -1.677 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.195 -0.608 -3.520 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.301 0.980 -0.944 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.914 1.047 -2.206 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.287 1.576 -4.666 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.690 2.837 -0.846 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.505 3.426 -5.722 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.912 4.686 -1.904 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.419 5.727 -3.777 1.00 0.00 H new ATOM 93 N GLN A 12 0.686 -2.484 -2.125 1.00 0.00 N ATOM 94 CA GLN A 12 1.187 -3.577 -1.313 1.00 0.00 C ATOM 95 C GLN A 12 2.686 -3.448 -1.087 1.00 0.00 C ATOM 96 O GLN A 12 3.445 -3.168 -2.016 1.00 0.00 O ATOM 97 CB GLN A 12 0.850 -4.933 -1.947 1.00 0.00 C ATOM 98 CG GLN A 12 1.406 -5.128 -3.349 1.00 0.00 C ATOM 99 CD GLN A 12 1.062 -6.486 -3.931 1.00 0.00 C ATOM 100 OE1 GLN A 12 1.812 -7.040 -4.734 1.00 0.00 O ATOM 101 NE2 GLN A 12 -0.078 -7.033 -3.529 1.00 0.00 N ATOM 0 H GLN A 12 0.945 -2.527 -3.111 1.00 0.00 H new ATOM 0 HA GLN A 12 0.692 -3.523 -0.343 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.233 -5.726 -1.304 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.234 -5.045 -1.980 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.015 -4.348 -4.002 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.489 -5.011 -3.325 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -0.672 -6.541 -2.862 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.360 -7.945 -3.887 1.00 0.00 H new ATOM 110 N CYS A 13 3.100 -3.632 0.156 1.00 0.00 N ATOM 111 CA CYS A 13 4.511 -3.633 0.492 1.00 0.00 C ATOM 112 C CYS A 13 5.118 -4.951 0.003 1.00 0.00 C ATOM 113 O CYS A 13 4.531 -6.015 0.198 1.00 0.00 O ATOM 114 CB CYS A 13 4.690 -3.465 2.014 1.00 0.00 C ATOM 115 SG CYS A 13 4.382 -4.981 2.962 1.00 0.00 S ATOM 0 H CYS A 13 2.476 -3.783 0.949 1.00 0.00 H new ATOM 0 HA CYS A 13 5.021 -2.800 0.008 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.705 -3.122 2.215 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.015 -2.685 2.365 1.00 0.00 H new ATOM 0 HG CYS A 13 5.368 -5.186 3.785 1.00 0.00 H new ATOM 120 N LEU A 14 6.276 -4.890 -0.644 1.00 0.00 N ATOM 121 CA LEU A 14 6.893 -6.087 -1.224 1.00 0.00 C ATOM 122 C LEU A 14 7.524 -6.976 -0.154 1.00 0.00 C ATOM 123 O LEU A 14 8.246 -7.924 -0.461 1.00 0.00 O ATOM 124 CB LEU A 14 7.943 -5.699 -2.266 1.00 0.00 C ATOM 125 CG LEU A 14 7.394 -4.990 -3.507 1.00 0.00 C ATOM 126 CD1 LEU A 14 8.524 -4.636 -4.463 1.00 0.00 C ATOM 127 CD2 LEU A 14 6.354 -5.859 -4.206 1.00 0.00 C ATOM 0 H LEU A 14 6.808 -4.031 -0.782 1.00 0.00 H new ATOM 0 HA LEU A 14 6.100 -6.657 -1.708 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.680 -5.051 -1.792 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.468 -6.600 -2.584 1.00 0.00 H new ATOM 0 HG LEU A 14 6.910 -4.067 -3.189 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.115 -4.133 -5.339 1.00 0.00 H new ATOM 0 HD12 LEU A 14 9.231 -3.975 -3.962 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.036 -5.546 -4.774 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.976 -5.338 -5.085 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.812 -6.800 -4.511 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.530 -6.061 -3.522 1.00 0.00 H new ATOM 139 N ARG A 15 7.239 -6.666 1.098 1.00 0.00 N ATOM 140 CA ARG A 15 7.742 -7.440 2.221 1.00 0.00 C ATOM 141 C ARG A 15 6.668 -8.383 2.757 1.00 0.00 C ATOM 142 O ARG A 15 6.835 -9.600 2.738 1.00 0.00 O ATOM 143 CB ARG A 15 8.215 -6.493 3.323 1.00 0.00 C ATOM 144 CG ARG A 15 8.311 -7.122 4.707 1.00 0.00 C ATOM 145 CD ARG A 15 9.558 -7.985 4.873 1.00 0.00 C ATOM 146 NE ARG A 15 9.401 -9.338 4.340 1.00 0.00 N ATOM 147 CZ ARG A 15 10.249 -9.900 3.476 1.00 0.00 C ATOM 148 NH1 ARG A 15 11.223 -9.181 2.931 1.00 0.00 N ATOM 149 NH2 ARG A 15 10.108 -11.177 3.142 1.00 0.00 N ATOM 0 H ARG A 15 6.655 -5.874 1.365 1.00 0.00 H new ATOM 0 HA ARG A 15 8.582 -8.046 1.881 1.00 0.00 H new ATOM 0 HB2 ARG A 15 9.194 -6.100 3.049 1.00 0.00 H new ATOM 0 HB3 ARG A 15 7.533 -5.644 3.371 1.00 0.00 H new ATOM 0 HG2 ARG A 15 8.316 -6.334 5.461 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.425 -7.731 4.888 1.00 0.00 H new ATOM 0 HD2 ARG A 15 10.396 -7.500 4.373 1.00 0.00 H new ATOM 0 HD3 ARG A 15 9.811 -8.046 5.932 1.00 0.00 H new ATOM 0 HE ARG A 15 8.596 -9.884 4.647 1.00 0.00 H new ATOM 0 HH11 ARG A 15 11.325 -8.195 3.172 1.00 0.00 H new ATOM 0 HH12 ARG A 15 11.869 -9.614 2.271 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.351 -11.729 3.546 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.756 -11.606 2.482 1.00 0.00 H new ATOM 163 N CYS A 16 5.559 -7.816 3.218 1.00 0.00 N ATOM 164 CA CYS A 16 4.520 -8.607 3.858 1.00 0.00 C ATOM 165 C CYS A 16 3.397 -8.893 2.869 1.00 0.00 C ATOM 166 O CYS A 16 2.582 -9.789 3.079 1.00 0.00 O ATOM 167 CB CYS A 16 3.943 -7.871 5.073 1.00 0.00 C ATOM 168 SG CYS A 16 5.143 -6.891 6.008 1.00 0.00 S ATOM 0 H CYS A 16 5.359 -6.818 3.160 1.00 0.00 H new ATOM 0 HA CYS A 16 4.967 -9.544 4.191 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.143 -7.213 4.735 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.492 -8.603 5.743 1.00 0.00 H new ATOM 0 HG CYS A 16 4.727 -5.662 6.094 1.00 0.00 H new ATOM 173 N GLY A 17 3.361 -8.116 1.789 1.00 0.00 N ATOM 174 CA GLY A 17 2.291 -8.238 0.819 1.00 0.00 C ATOM 175 C GLY A 17 1.042 -7.509 1.264 1.00 0.00 C ATOM 176 O GLY A 17 -0.034 -7.708 0.699 1.00 0.00 O ATOM 0 H GLY A 17 4.057 -7.403 1.570 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.622 -7.839 -0.140 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.060 -9.292 0.663 1.00 0.00 H new ATOM 180 N LEU A 18 1.187 -6.662 2.279 1.00 0.00 N ATOM 181 CA LEU A 18 0.044 -5.936 2.834 1.00 0.00 C ATOM 182 C LEU A 18 -0.397 -4.799 1.916 1.00 0.00 C ATOM 183 O LEU A 18 0.418 -3.971 1.514 1.00 0.00 O ATOM 184 CB LEU A 18 0.387 -5.382 4.218 1.00 0.00 C ATOM 185 CG LEU A 18 0.762 -6.435 5.260 1.00 0.00 C ATOM 186 CD1 LEU A 18 1.107 -5.775 6.583 1.00 0.00 C ATOM 187 CD2 LEU A 18 -0.371 -7.432 5.444 1.00 0.00 C ATOM 0 H LEU A 18 2.078 -6.461 2.733 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.783 -6.641 2.922 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.216 -4.681 4.117 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.467 -4.815 4.588 1.00 0.00 H new ATOM 0 HG LEU A 18 1.640 -6.973 4.903 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.372 -6.540 7.313 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.951 -5.099 6.443 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.247 -5.211 6.944 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.085 -8.174 6.190 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.266 -6.908 5.778 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.575 -7.930 4.496 1.00 0.00 H new ATOM 199 N THR A 19 -1.688 -4.776 1.590 1.00 0.00 N ATOM 200 CA THR A 19 -2.255 -3.747 0.726 1.00 0.00 C ATOM 201 C THR A 19 -2.849 -2.593 1.531 1.00 0.00 C ATOM 202 O THR A 19 -3.421 -2.803 2.601 1.00 0.00 O ATOM 203 CB THR A 19 -3.363 -4.326 -0.176 1.00 0.00 C ATOM 204 OG1 THR A 19 -4.153 -5.263 0.566 1.00 0.00 O ATOM 205 CG2 THR A 19 -2.791 -4.999 -1.411 1.00 0.00 C ATOM 0 H THR A 19 -2.365 -5.466 1.916 1.00 0.00 H new ATOM 0 HA THR A 19 -1.433 -3.375 0.115 1.00 0.00 H new ATOM 0 HB THR A 19 -3.988 -3.497 -0.509 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.857 -5.627 -0.011 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.604 -5.394 -2.020 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.223 -4.272 -1.991 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.134 -5.815 -1.109 1.00 0.00 H new ATOM 213 N PHE A 20 -2.711 -1.384 1.004 1.00 0.00 N ATOM 214 CA PHE A 20 -3.302 -0.197 1.613 1.00 0.00 C ATOM 215 C PHE A 20 -4.166 0.531 0.594 1.00 0.00 C ATOM 216 O PHE A 20 -4.041 0.294 -0.609 1.00 0.00 O ATOM 217 CB PHE A 20 -2.202 0.738 2.115 1.00 0.00 C ATOM 218 CG PHE A 20 -1.146 0.024 2.899 1.00 0.00 C ATOM 219 CD1 PHE A 20 -1.383 -0.380 4.202 1.00 0.00 C ATOM 220 CD2 PHE A 20 0.076 -0.264 2.322 1.00 0.00 C ATOM 221 CE1 PHE A 20 -0.415 -1.056 4.912 1.00 0.00 C ATOM 222 CE2 PHE A 20 1.047 -0.937 3.026 1.00 0.00 C ATOM 223 CZ PHE A 20 0.801 -1.337 4.323 1.00 0.00 C ATOM 0 H PHE A 20 -2.190 -1.197 0.147 1.00 0.00 H new ATOM 0 HA PHE A 20 -3.921 -0.504 2.456 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.740 1.238 1.264 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.647 1.514 2.737 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.334 -0.163 4.665 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.271 0.043 1.305 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.608 -1.366 5.929 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.000 -1.152 2.565 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.560 -1.870 4.877 1.00 0.00 H new ATOM 233 N ARG A 21 -5.028 1.416 1.082 1.00 0.00 N ATOM 234 CA ARG A 21 -5.946 2.152 0.220 1.00 0.00 C ATOM 235 C ARG A 21 -5.372 3.520 -0.124 1.00 0.00 C ATOM 236 O ARG A 21 -5.507 4.002 -1.247 1.00 0.00 O ATOM 237 CB ARG A 21 -7.301 2.350 0.910 1.00 0.00 C ATOM 238 CG ARG A 21 -7.869 1.105 1.565 1.00 0.00 C ATOM 239 CD ARG A 21 -9.242 1.387 2.150 1.00 0.00 C ATOM 240 NE ARG A 21 -9.701 0.321 3.039 1.00 0.00 N ATOM 241 CZ ARG A 21 -10.957 -0.126 3.084 1.00 0.00 C ATOM 242 NH1 ARG A 21 -11.852 0.301 2.200 1.00 0.00 N ATOM 243 NH2 ARG A 21 -11.304 -1.036 3.982 1.00 0.00 N ATOM 0 H ARG A 21 -5.110 1.642 2.073 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.083 1.568 -0.690 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -7.197 3.127 1.667 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.018 2.716 0.174 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.938 0.301 0.832 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.196 0.762 2.351 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.213 2.327 2.700 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.960 1.514 1.340 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.018 -0.108 3.664 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -11.580 0.973 1.483 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.811 -0.044 2.238 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -10.611 -1.395 4.639 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -12.264 -1.378 4.017 1.00 0.00 H new ATOM 257 N THR A 22 -4.742 4.149 0.856 1.00 0.00 N ATOM 258 CA THR A 22 -4.215 5.490 0.682 1.00 0.00 C ATOM 259 C THR A 22 -2.691 5.488 0.698 1.00 0.00 C ATOM 260 O THR A 22 -2.064 4.527 1.151 1.00 0.00 O ATOM 261 CB THR A 22 -4.735 6.431 1.783 1.00 0.00 C ATOM 262 OG1 THR A 22 -4.434 5.887 3.074 1.00 0.00 O ATOM 263 CG2 THR A 22 -6.236 6.644 1.650 1.00 0.00 C ATOM 0 H THR A 22 -4.584 3.750 1.781 1.00 0.00 H new ATOM 0 HA THR A 22 -4.558 5.850 -0.288 1.00 0.00 H new ATOM 0 HB THR A 22 -4.239 7.395 1.672 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.766 6.492 3.770 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.580 7.312 2.439 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.456 7.086 0.678 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.749 5.686 1.737 1.00 0.00 H new ATOM 271 N LYS A 23 -2.096 6.576 0.219 1.00 0.00 N ATOM 272 CA LYS A 23 -0.646 6.685 0.168 1.00 0.00 C ATOM 273 C LYS A 23 -0.081 6.841 1.577 1.00 0.00 C ATOM 274 O LYS A 23 1.052 6.450 1.853 1.00 0.00 O ATOM 275 CB LYS A 23 -0.229 7.866 -0.714 1.00 0.00 C ATOM 276 CG LYS A 23 1.274 7.959 -0.933 1.00 0.00 C ATOM 277 CD LYS A 23 1.640 9.103 -1.862 1.00 0.00 C ATOM 278 CE LYS A 23 1.051 8.909 -3.251 1.00 0.00 C ATOM 279 NZ LYS A 23 1.498 9.966 -4.196 1.00 0.00 N ATOM 0 H LYS A 23 -2.595 7.391 -0.138 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.241 5.772 -0.269 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.724 7.780 -1.681 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.580 8.792 -0.258 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.773 8.096 0.026 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.639 7.021 -1.351 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.280 10.042 -1.442 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.725 9.181 -1.934 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.342 7.932 -3.635 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.037 8.915 -3.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.075 9.798 -5.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.198 10.897 -3.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.535 9.944 -4.276 1.00 0.00 H new ATOM 293 N LYS A 24 -0.891 7.397 2.472 1.00 0.00 N ATOM 294 CA LYS A 24 -0.478 7.591 3.855 1.00 0.00 C ATOM 295 C LYS A 24 -0.316 6.248 4.559 1.00 0.00 C ATOM 296 O LYS A 24 0.665 6.030 5.269 1.00 0.00 O ATOM 297 CB LYS A 24 -1.479 8.471 4.607 1.00 0.00 C ATOM 298 CG LYS A 24 -1.601 9.876 4.034 1.00 0.00 C ATOM 299 CD LYS A 24 -0.245 10.561 3.952 1.00 0.00 C ATOM 300 CE LYS A 24 -0.359 11.974 3.403 1.00 0.00 C ATOM 301 NZ LYS A 24 0.973 12.612 3.232 1.00 0.00 N ATOM 0 H LYS A 24 -1.836 7.720 2.264 1.00 0.00 H new ATOM 0 HA LYS A 24 0.486 8.100 3.851 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.458 7.993 4.587 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.178 8.538 5.653 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.047 9.828 3.041 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.272 10.468 4.657 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.207 10.592 4.943 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.420 9.976 3.316 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.876 11.950 2.444 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.967 12.577 4.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.851 13.574 2.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.456 12.658 4.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.544 12.051 2.569 1.00 0.00 H new ATOM 315 N GLN A 25 -1.271 5.346 4.341 1.00 0.00 N ATOM 316 CA GLN A 25 -1.197 4.001 4.903 1.00 0.00 C ATOM 317 C GLN A 25 0.041 3.275 4.390 1.00 0.00 C ATOM 318 O GLN A 25 0.655 2.481 5.108 1.00 0.00 O ATOM 319 CB GLN A 25 -2.451 3.198 4.550 1.00 0.00 C ATOM 320 CG GLN A 25 -3.714 3.674 5.250 1.00 0.00 C ATOM 321 CD GLN A 25 -4.948 2.911 4.803 1.00 0.00 C ATOM 322 OE1 GLN A 25 -5.040 2.469 3.656 1.00 0.00 O ATOM 323 NE2 GLN A 25 -5.895 2.736 5.710 1.00 0.00 N ATOM 0 H GLN A 25 -2.104 5.523 3.780 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.131 4.092 5.987 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.607 3.244 3.472 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.282 2.151 4.803 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.592 3.563 6.327 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.856 4.737 5.053 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.779 3.118 6.648 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -6.741 2.219 5.471 1.00 0.00 H new ATOM 332 N LEU A 26 0.408 3.570 3.146 1.00 0.00 N ATOM 333 CA LEU A 26 1.576 2.975 2.521 1.00 0.00 C ATOM 334 C LEU A 26 2.851 3.477 3.186 1.00 0.00 C ATOM 335 O LEU A 26 3.680 2.688 3.640 1.00 0.00 O ATOM 336 CB LEU A 26 1.596 3.330 1.032 1.00 0.00 C ATOM 337 CG LEU A 26 2.795 2.802 0.247 1.00 0.00 C ATOM 338 CD1 LEU A 26 2.706 1.293 0.100 1.00 0.00 C ATOM 339 CD2 LEU A 26 2.878 3.475 -1.114 1.00 0.00 C ATOM 0 H LEU A 26 -0.096 4.226 2.549 1.00 0.00 H new ATOM 0 HA LEU A 26 1.525 1.893 2.639 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.685 2.946 0.572 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.569 4.415 0.935 1.00 0.00 H new ATOM 0 HG LEU A 26 3.705 3.039 0.798 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.567 0.931 -0.462 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.696 0.831 1.087 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.791 1.033 -0.431 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.738 3.087 -1.660 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.968 3.270 -1.677 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.988 4.551 -0.982 1.00 0.00 H new ATOM 351 N ILE A 27 2.976 4.796 3.273 1.00 0.00 N ATOM 352 CA ILE A 27 4.166 5.425 3.829 1.00 0.00 C ATOM 353 C ILE A 27 4.376 5.025 5.288 1.00 0.00 C ATOM 354 O ILE A 27 5.493 4.701 5.688 1.00 0.00 O ATOM 355 CB ILE A 27 4.092 6.965 3.701 1.00 0.00 C ATOM 356 CG1 ILE A 27 4.055 7.362 2.222 1.00 0.00 C ATOM 357 CG2 ILE A 27 5.271 7.627 4.403 1.00 0.00 C ATOM 358 CD1 ILE A 27 3.956 8.854 1.984 1.00 0.00 C ATOM 0 H ILE A 27 2.261 5.454 2.963 1.00 0.00 H new ATOM 0 HA ILE A 27 5.021 5.071 3.253 1.00 0.00 H new ATOM 0 HB ILE A 27 3.178 7.311 4.184 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.954 6.986 1.734 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.205 6.872 1.747 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.196 8.709 4.298 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.260 7.363 5.460 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.202 7.283 3.953 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.935 9.051 0.912 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.043 9.236 2.441 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.819 9.351 2.427 1.00 0.00 H new ATOM 370 N ARG A 28 3.297 5.015 6.066 1.00 0.00 N ATOM 371 CA ARG A 28 3.369 4.663 7.484 1.00 0.00 C ATOM 372 C ARG A 28 4.041 3.308 7.692 1.00 0.00 C ATOM 373 O ARG A 28 4.967 3.178 8.492 1.00 0.00 O ATOM 374 CB ARG A 28 1.967 4.644 8.102 1.00 0.00 C ATOM 375 CG ARG A 28 1.357 6.023 8.282 1.00 0.00 C ATOM 376 CD ARG A 28 -0.072 5.937 8.794 1.00 0.00 C ATOM 377 NE ARG A 28 -0.166 5.214 10.065 1.00 0.00 N ATOM 378 CZ ARG A 28 -1.246 5.209 10.847 1.00 0.00 C ATOM 379 NH1 ARG A 28 -2.331 5.896 10.498 1.00 0.00 N ATOM 380 NH2 ARG A 28 -1.235 4.522 11.982 1.00 0.00 N ATOM 0 H ARG A 28 2.359 5.247 5.739 1.00 0.00 H new ATOM 0 HA ARG A 28 3.973 5.423 7.979 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.310 4.046 7.470 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.014 4.149 9.072 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.961 6.601 8.981 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.373 6.556 7.331 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.471 6.943 8.921 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.693 5.439 8.049 1.00 0.00 H new ATOM 0 HE ARG A 28 0.647 4.680 10.371 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.339 6.430 9.629 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.155 5.889 11.100 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.402 4.000 12.254 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.059 4.516 12.583 1.00 0.00 H new ATOM 394 N HIS A 29 3.592 2.312 6.944 1.00 0.00 N ATOM 395 CA HIS A 29 4.080 0.950 7.121 1.00 0.00 C ATOM 396 C HIS A 29 5.456 0.764 6.474 1.00 0.00 C ATOM 397 O HIS A 29 6.361 0.197 7.087 1.00 0.00 O ATOM 398 CB HIS A 29 3.053 -0.033 6.548 1.00 0.00 C ATOM 399 CG HIS A 29 3.447 -1.478 6.603 1.00 0.00 C ATOM 400 ND1 HIS A 29 3.736 -2.169 7.762 1.00 0.00 N ATOM 401 CD2 HIS A 29 3.565 -2.372 5.596 1.00 0.00 C ATOM 402 CE1 HIS A 29 4.014 -3.439 7.419 1.00 0.00 C ATOM 403 NE2 HIS A 29 3.919 -3.606 6.115 1.00 0.00 N ATOM 0 H HIS A 29 2.892 2.419 6.210 1.00 0.00 H new ATOM 0 HA HIS A 29 4.204 0.751 8.185 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.115 0.091 7.089 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.860 0.234 5.509 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.738 -1.786 8.707 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.408 -2.157 4.549 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.280 -4.218 8.118 1.00 0.00 H new ATOM 411 N LEU A 30 5.610 1.241 5.242 1.00 0.00 N ATOM 412 CA LEU A 30 6.902 1.230 4.559 1.00 0.00 C ATOM 413 C LEU A 30 8.005 1.885 5.392 1.00 0.00 C ATOM 414 O LEU A 30 9.048 1.278 5.630 1.00 0.00 O ATOM 415 CB LEU A 30 6.787 1.931 3.203 1.00 0.00 C ATOM 416 CG LEU A 30 6.430 1.025 2.014 1.00 0.00 C ATOM 417 CD1 LEU A 30 7.602 0.119 1.670 1.00 0.00 C ATOM 418 CD2 LEU A 30 5.193 0.192 2.314 1.00 0.00 C ATOM 0 H LEU A 30 4.851 1.643 4.692 1.00 0.00 H new ATOM 0 HA LEU A 30 7.180 0.186 4.412 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.031 2.712 3.281 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.735 2.425 2.988 1.00 0.00 H new ATOM 0 HG LEU A 30 6.212 1.662 1.157 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.335 -0.517 0.826 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.467 0.727 1.406 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.845 -0.504 2.531 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.963 -0.440 1.456 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.379 -0.434 3.186 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.349 0.852 2.515 1.00 0.00 H new ATOM 430 N VAL A 31 7.765 3.102 5.854 1.00 0.00 N ATOM 431 CA VAL A 31 8.793 3.860 6.563 1.00 0.00 C ATOM 432 C VAL A 31 9.085 3.277 7.944 1.00 0.00 C ATOM 433 O VAL A 31 10.244 3.067 8.302 1.00 0.00 O ATOM 434 CB VAL A 31 8.406 5.349 6.703 1.00 0.00 C ATOM 435 CG1 VAL A 31 9.430 6.102 7.537 1.00 0.00 C ATOM 436 CG2 VAL A 31 8.271 5.990 5.334 1.00 0.00 C ATOM 0 H VAL A 31 6.873 3.587 5.753 1.00 0.00 H new ATOM 0 HA VAL A 31 9.697 3.785 5.959 1.00 0.00 H new ATOM 0 HB VAL A 31 7.445 5.402 7.214 1.00 0.00 H new ATOM 0 HG11 VAL A 31 9.134 7.148 7.620 1.00 0.00 H new ATOM 0 HG12 VAL A 31 9.485 5.660 8.532 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.407 6.039 7.058 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.998 7.039 5.449 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.220 5.918 4.803 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.497 5.474 4.765 1.00 0.00 H new ATOM 446 N ASN A 32 8.038 3.011 8.709 1.00 0.00 N ATOM 447 CA ASN A 32 8.203 2.562 10.089 1.00 0.00 C ATOM 448 C ASN A 32 8.576 1.088 10.168 1.00 0.00 C ATOM 449 O ASN A 32 9.596 0.728 10.754 1.00 0.00 O ATOM 450 CB ASN A 32 6.924 2.812 10.894 1.00 0.00 C ATOM 451 CG ASN A 32 7.029 2.301 12.320 1.00 0.00 C ATOM 452 OD1 ASN A 32 7.508 3.009 13.206 1.00 0.00 O ATOM 453 ND2 ASN A 32 6.581 1.074 12.558 1.00 0.00 N ATOM 0 H ASN A 32 7.069 3.096 8.403 1.00 0.00 H new ATOM 0 HA ASN A 32 9.021 3.141 10.517 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.710 3.881 10.909 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.084 2.326 10.397 1.00 0.00 H new ATOM 0 HD21 ASN A 32 6.627 0.688 13.501 1.00 0.00 H new ATOM 0 HD22 ASN A 32 6.191 0.517 11.798 1.00 0.00 H new ATOM 460 N THR A 33 7.755 0.242 9.573 1.00 0.00 N ATOM 461 CA THR A 33 7.890 -1.193 9.745 1.00 0.00 C ATOM 462 C THR A 33 8.912 -1.791 8.785 1.00 0.00 C ATOM 463 O THR A 33 9.788 -2.551 9.198 1.00 0.00 O ATOM 464 CB THR A 33 6.534 -1.882 9.545 1.00 0.00 C ATOM 465 OG1 THR A 33 5.531 -1.191 10.307 1.00 0.00 O ATOM 466 CG2 THR A 33 6.599 -3.337 9.977 1.00 0.00 C ATOM 0 H THR A 33 6.986 0.525 8.965 1.00 0.00 H new ATOM 0 HA THR A 33 8.245 -1.363 10.762 1.00 0.00 H new ATOM 0 HB THR A 33 6.278 -1.851 8.486 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.761 -1.781 10.445 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.626 -3.805 9.826 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.349 -3.860 9.384 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.868 -3.392 11.032 1.00 0.00 H new ATOM 474 N GLU A 34 8.815 -1.442 7.507 1.00 0.00 N ATOM 475 CA GLU A 34 9.715 -2.008 6.511 1.00 0.00 C ATOM 476 C GLU A 34 11.086 -1.338 6.596 1.00 0.00 C ATOM 477 O GLU A 34 12.043 -1.806 5.987 1.00 0.00 O ATOM 478 CB GLU A 34 9.159 -1.834 5.094 1.00 0.00 C ATOM 479 CG GLU A 34 7.645 -1.937 4.978 1.00 0.00 C ATOM 480 CD GLU A 34 7.091 -3.321 5.221 1.00 0.00 C ATOM 481 OE1 GLU A 34 6.825 -3.692 6.371 1.00 0.00 O ATOM 482 OE2 GLU A 34 6.815 -4.034 4.246 1.00 0.00 O ATOM 0 H GLU A 34 8.132 -0.779 7.140 1.00 0.00 H new ATOM 0 HA GLU A 34 9.810 -3.073 6.721 1.00 0.00 H new ATOM 0 HB2 GLU A 34 9.472 -0.861 4.715 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.610 -2.588 4.448 1.00 0.00 H new ATOM 0 HG2 GLU A 34 7.191 -1.248 5.690 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.346 -1.610 3.982 1.00 0.00 H new ATOM 489 N LYS A 35 11.145 -0.232 7.355 1.00 0.00 N ATOM 490 CA LYS A 35 12.369 0.559 7.584 1.00 0.00 C ATOM 491 C LYS A 35 12.776 1.328 6.322 1.00 0.00 C ATOM 492 O LYS A 35 13.855 1.925 6.257 1.00 0.00 O ATOM 493 CB LYS A 35 13.534 -0.320 8.094 1.00 0.00 C ATOM 494 CG LYS A 35 14.507 -0.792 7.014 1.00 0.00 C ATOM 495 CD LYS A 35 15.458 -1.853 7.533 1.00 0.00 C ATOM 496 CE LYS A 35 14.716 -3.128 7.900 1.00 0.00 C ATOM 497 NZ LYS A 35 13.986 -3.700 6.736 1.00 0.00 N ATOM 0 H LYS A 35 10.329 0.146 7.836 1.00 0.00 H new ATOM 0 HA LYS A 35 12.141 1.285 8.365 1.00 0.00 H new ATOM 0 HB2 LYS A 35 14.091 0.241 8.844 1.00 0.00 H new ATOM 0 HB3 LYS A 35 13.118 -1.194 8.594 1.00 0.00 H new ATOM 0 HG2 LYS A 35 13.946 -1.190 6.169 1.00 0.00 H new ATOM 0 HG3 LYS A 35 15.079 0.059 6.644 1.00 0.00 H new ATOM 0 HD2 LYS A 35 16.210 -2.073 6.775 1.00 0.00 H new ATOM 0 HD3 LYS A 35 15.988 -1.474 8.407 1.00 0.00 H new ATOM 0 HE2 LYS A 35 15.425 -3.863 8.281 1.00 0.00 H new ATOM 0 HE3 LYS A 35 14.010 -2.919 8.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.665 -4.662 6.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 13.163 -3.104 6.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 14.619 -3.735 5.912 1.00 0.00 H new ATOM 511 N VAL A 36 11.887 1.349 5.342 1.00 0.00 N ATOM 512 CA VAL A 36 12.169 1.964 4.055 1.00 0.00 C ATOM 513 C VAL A 36 12.053 3.483 4.132 1.00 0.00 C ATOM 514 O VAL A 36 11.089 4.018 4.674 1.00 0.00 O ATOM 515 CB VAL A 36 11.209 1.430 2.974 1.00 0.00 C ATOM 516 CG1 VAL A 36 11.487 2.080 1.630 1.00 0.00 C ATOM 517 CG2 VAL A 36 11.326 -0.081 2.865 1.00 0.00 C ATOM 0 H VAL A 36 10.954 0.943 5.415 1.00 0.00 H new ATOM 0 HA VAL A 36 13.193 1.704 3.786 1.00 0.00 H new ATOM 0 HB VAL A 36 10.191 1.684 3.269 1.00 0.00 H new ATOM 0 HG11 VAL A 36 10.796 1.686 0.885 1.00 0.00 H new ATOM 0 HG12 VAL A 36 11.354 3.159 1.713 1.00 0.00 H new ATOM 0 HG13 VAL A 36 12.511 1.863 1.326 1.00 0.00 H new ATOM 0 HG21 VAL A 36 10.642 -0.444 2.098 1.00 0.00 H new ATOM 0 HG22 VAL A 36 12.348 -0.348 2.597 1.00 0.00 H new ATOM 0 HG23 VAL A 36 11.072 -0.536 3.822 1.00 0.00 H new ATOM 527 N ASN A 37 13.060 4.168 3.613 1.00 0.00 N ATOM 528 CA ASN A 37 13.048 5.627 3.537 1.00 0.00 C ATOM 529 C ASN A 37 11.988 6.091 2.537 1.00 0.00 C ATOM 530 O ASN A 37 11.800 5.467 1.494 1.00 0.00 O ATOM 531 CB ASN A 37 14.435 6.131 3.118 1.00 0.00 C ATOM 532 CG ASN A 37 14.506 7.643 2.990 1.00 0.00 C ATOM 533 OD1 ASN A 37 14.272 8.196 1.917 1.00 0.00 O ATOM 534 ND2 ASN A 37 14.813 8.322 4.084 1.00 0.00 N ATOM 0 H ASN A 37 13.903 3.736 3.235 1.00 0.00 H new ATOM 0 HA ASN A 37 12.803 6.037 4.516 1.00 0.00 H new ATOM 0 HB2 ASN A 37 15.172 5.799 3.850 1.00 0.00 H new ATOM 0 HB3 ASN A 37 14.707 5.678 2.164 1.00 0.00 H new ATOM 0 HD21 ASN A 37 14.862 9.340 4.055 1.00 0.00 H new ATOM 0 HD22 ASN A 37 15.001 7.827 4.956 1.00 0.00 H new ATOM 541 N PRO A 38 11.270 7.190 2.867 1.00 0.00 N ATOM 542 CA PRO A 38 10.168 7.726 2.045 1.00 0.00 C ATOM 543 C PRO A 38 10.553 8.005 0.591 1.00 0.00 C ATOM 544 O PRO A 38 9.689 8.048 -0.285 1.00 0.00 O ATOM 545 CB PRO A 38 9.801 9.039 2.745 1.00 0.00 C ATOM 546 CG PRO A 38 10.237 8.857 4.155 1.00 0.00 C ATOM 547 CD PRO A 38 11.462 7.990 4.097 1.00 0.00 C ATOM 0 HA PRO A 38 9.356 7.003 1.977 1.00 0.00 H new ATOM 0 HB2 PRO A 38 10.305 9.887 2.282 1.00 0.00 H new ATOM 0 HB3 PRO A 38 8.730 9.233 2.685 1.00 0.00 H new ATOM 0 HG2 PRO A 38 10.459 9.816 4.622 1.00 0.00 H new ATOM 0 HG3 PRO A 38 9.453 8.387 4.749 1.00 0.00 H new ATOM 0 HD2 PRO A 38 12.373 8.587 4.048 1.00 0.00 H new ATOM 0 HD3 PRO A 38 11.545 7.355 4.979 1.00 0.00 H new ATOM 555 N LEU A 39 11.838 8.205 0.332 1.00 0.00 N ATOM 556 CA LEU A 39 12.307 8.450 -1.028 1.00 0.00 C ATOM 557 C LEU A 39 12.591 7.135 -1.752 1.00 0.00 C ATOM 558 O LEU A 39 12.755 7.109 -2.971 1.00 0.00 O ATOM 559 CB LEU A 39 13.571 9.323 -1.028 1.00 0.00 C ATOM 560 CG LEU A 39 13.352 10.828 -0.799 1.00 0.00 C ATOM 561 CD1 LEU A 39 12.376 11.388 -1.820 1.00 0.00 C ATOM 562 CD2 LEU A 39 12.871 11.106 0.620 1.00 0.00 C ATOM 0 H LEU A 39 12.572 8.203 1.040 1.00 0.00 H new ATOM 0 HA LEU A 39 11.515 8.981 -1.556 1.00 0.00 H new ATOM 0 HB2 LEU A 39 14.244 8.952 -0.255 1.00 0.00 H new ATOM 0 HB3 LEU A 39 14.079 9.191 -1.983 1.00 0.00 H new ATOM 0 HG LEU A 39 14.311 11.330 -0.929 1.00 0.00 H new ATOM 0 HD11 LEU A 39 12.234 12.454 -1.641 1.00 0.00 H new ATOM 0 HD12 LEU A 39 12.774 11.238 -2.824 1.00 0.00 H new ATOM 0 HD13 LEU A 39 11.419 10.874 -1.728 1.00 0.00 H new ATOM 0 HD21 LEU A 39 12.725 12.178 0.751 1.00 0.00 H new ATOM 0 HD22 LEU A 39 11.928 10.588 0.793 1.00 0.00 H new ATOM 0 HD23 LEU A 39 13.616 10.751 1.333 1.00 0.00 H new ATOM 574 N SER A 40 12.635 6.047 -0.997 1.00 0.00 N ATOM 575 CA SER A 40 12.960 4.742 -1.554 1.00 0.00 C ATOM 576 C SER A 40 11.749 3.809 -1.555 1.00 0.00 C ATOM 577 O SER A 40 11.836 2.682 -2.047 1.00 0.00 O ATOM 578 CB SER A 40 14.100 4.110 -0.755 1.00 0.00 C ATOM 579 OG SER A 40 15.262 4.926 -0.773 1.00 0.00 O ATOM 0 H SER A 40 12.449 6.042 0.006 1.00 0.00 H new ATOM 0 HA SER A 40 13.269 4.888 -2.589 1.00 0.00 H new ATOM 0 HB2 SER A 40 13.780 3.953 0.275 1.00 0.00 H new ATOM 0 HB3 SER A 40 14.336 3.130 -1.169 1.00 0.00 H new ATOM 0 HG SER A 40 15.972 4.496 -0.252 1.00 0.00 H new ATOM 585 N ILE A 41 10.619 4.281 -1.022 1.00 0.00 N ATOM 586 CA ILE A 41 9.409 3.457 -0.918 1.00 0.00 C ATOM 587 C ILE A 41 9.012 2.862 -2.267 1.00 0.00 C ATOM 588 O ILE A 41 8.518 1.737 -2.337 1.00 0.00 O ATOM 589 CB ILE A 41 8.201 4.244 -0.354 1.00 0.00 C ATOM 590 CG1 ILE A 41 7.955 5.525 -1.161 1.00 0.00 C ATOM 591 CG2 ILE A 41 8.402 4.563 1.120 1.00 0.00 C ATOM 592 CD1 ILE A 41 6.729 6.298 -0.717 1.00 0.00 C ATOM 0 H ILE A 41 10.515 5.227 -0.656 1.00 0.00 H new ATOM 0 HA ILE A 41 9.663 2.656 -0.223 1.00 0.00 H new ATOM 0 HB ILE A 41 7.317 3.613 -0.446 1.00 0.00 H new ATOM 0 HG12 ILE A 41 8.830 6.170 -1.078 1.00 0.00 H new ATOM 0 HG13 ILE A 41 7.849 5.266 -2.214 1.00 0.00 H new ATOM 0 HG21 ILE A 41 7.540 5.116 1.493 1.00 0.00 H new ATOM 0 HG22 ILE A 41 8.509 3.635 1.682 1.00 0.00 H new ATOM 0 HG23 ILE A 41 9.301 5.167 1.242 1.00 0.00 H new ATOM 0 HD11 ILE A 41 6.619 7.191 -1.333 1.00 0.00 H new ATOM 0 HD12 ILE A 41 5.844 5.671 -0.826 1.00 0.00 H new ATOM 0 HD13 ILE A 41 6.841 6.589 0.327 1.00 0.00 H new ATOM 604 N ASP A 42 9.272 3.616 -3.331 1.00 0.00 N ATOM 605 CA ASP A 42 8.894 3.232 -4.690 1.00 0.00 C ATOM 606 C ASP A 42 9.439 1.855 -5.070 1.00 0.00 C ATOM 607 O ASP A 42 8.813 1.122 -5.836 1.00 0.00 O ATOM 608 CB ASP A 42 9.398 4.291 -5.677 1.00 0.00 C ATOM 609 CG ASP A 42 9.060 3.972 -7.119 1.00 0.00 C ATOM 610 OD1 ASP A 42 7.962 4.347 -7.575 1.00 0.00 O ATOM 611 OD2 ASP A 42 9.908 3.370 -7.810 1.00 0.00 O ATOM 0 H ASP A 42 9.752 4.514 -3.276 1.00 0.00 H new ATOM 0 HA ASP A 42 7.807 3.171 -4.733 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.967 5.257 -5.415 1.00 0.00 H new ATOM 0 HB3 ASP A 42 10.479 4.387 -5.577 1.00 0.00 H new ATOM 616 N TYR A 43 10.583 1.497 -4.508 1.00 0.00 N ATOM 617 CA TYR A 43 11.245 0.244 -4.851 1.00 0.00 C ATOM 618 C TYR A 43 10.656 -0.940 -4.084 1.00 0.00 C ATOM 619 O TYR A 43 10.807 -2.089 -4.495 1.00 0.00 O ATOM 620 CB TYR A 43 12.744 0.335 -4.557 1.00 0.00 C ATOM 621 CG TYR A 43 13.480 1.390 -5.353 1.00 0.00 C ATOM 622 CD1 TYR A 43 13.563 2.701 -4.898 1.00 0.00 C ATOM 623 CD2 TYR A 43 14.113 1.070 -6.549 1.00 0.00 C ATOM 624 CE1 TYR A 43 14.248 3.663 -5.616 1.00 0.00 C ATOM 625 CE2 TYR A 43 14.803 2.026 -7.268 1.00 0.00 C ATOM 626 CZ TYR A 43 14.869 3.317 -6.796 1.00 0.00 C ATOM 627 OH TYR A 43 15.562 4.268 -7.508 1.00 0.00 O ATOM 0 H TYR A 43 11.075 2.056 -3.811 1.00 0.00 H new ATOM 0 HA TYR A 43 11.084 0.078 -5.916 1.00 0.00 H new ATOM 0 HB2 TYR A 43 12.881 0.539 -3.495 1.00 0.00 H new ATOM 0 HB3 TYR A 43 13.199 -0.635 -4.756 1.00 0.00 H new ATOM 0 HD1 TYR A 43 13.085 2.972 -3.969 1.00 0.00 H new ATOM 0 HD2 TYR A 43 14.064 0.057 -6.922 1.00 0.00 H new ATOM 0 HE1 TYR A 43 14.296 4.679 -5.254 1.00 0.00 H new ATOM 0 HE2 TYR A 43 15.288 1.762 -8.196 1.00 0.00 H new ATOM 0 HH TYR A 43 15.941 3.861 -8.315 1.00 0.00 H new ATOM 637 N TYR A 44 9.995 -0.667 -2.966 1.00 0.00 N ATOM 638 CA TYR A 44 9.568 -1.736 -2.066 1.00 0.00 C ATOM 639 C TYR A 44 8.062 -1.804 -1.944 1.00 0.00 C ATOM 640 O TYR A 44 7.531 -2.512 -1.086 1.00 0.00 O ATOM 641 CB TYR A 44 10.202 -1.553 -0.691 1.00 0.00 C ATOM 642 CG TYR A 44 11.695 -1.427 -0.778 1.00 0.00 C ATOM 643 CD1 TYR A 44 12.281 -0.187 -0.941 1.00 0.00 C ATOM 644 CD2 TYR A 44 12.511 -2.545 -0.750 1.00 0.00 C ATOM 645 CE1 TYR A 44 13.638 -0.054 -1.068 1.00 0.00 C ATOM 646 CE2 TYR A 44 13.879 -2.424 -0.869 1.00 0.00 C ATOM 647 CZ TYR A 44 14.439 -1.175 -1.033 1.00 0.00 C ATOM 648 OH TYR A 44 15.801 -1.047 -1.171 1.00 0.00 O ATOM 0 H TYR A 44 9.744 0.274 -2.661 1.00 0.00 H new ATOM 0 HA TYR A 44 9.905 -2.680 -2.495 1.00 0.00 H new ATOM 0 HB2 TYR A 44 9.789 -0.663 -0.216 1.00 0.00 H new ATOM 0 HB3 TYR A 44 9.945 -2.401 -0.056 1.00 0.00 H new ATOM 0 HD1 TYR A 44 11.657 0.694 -0.969 1.00 0.00 H new ATOM 0 HD2 TYR A 44 12.070 -3.524 -0.633 1.00 0.00 H new ATOM 0 HE1 TYR A 44 14.078 0.924 -1.195 1.00 0.00 H new ATOM 0 HE2 TYR A 44 14.508 -3.301 -0.834 1.00 0.00 H new ATOM 0 HH TYR A 44 16.219 -1.932 -1.123 1.00 0.00 H new ATOM 658 N TYR A 45 7.375 -1.066 -2.789 1.00 0.00 N ATOM 659 CA TYR A 45 5.923 -1.184 -2.855 1.00 0.00 C ATOM 660 C TYR A 45 5.467 -1.442 -4.284 1.00 0.00 C ATOM 661 O TYR A 45 6.101 -0.998 -5.241 1.00 0.00 O ATOM 662 CB TYR A 45 5.215 0.056 -2.273 1.00 0.00 C ATOM 663 CG TYR A 45 4.939 1.186 -3.256 1.00 0.00 C ATOM 664 CD1 TYR A 45 3.796 1.181 -4.052 1.00 0.00 C ATOM 665 CD2 TYR A 45 5.805 2.263 -3.373 1.00 0.00 C ATOM 666 CE1 TYR A 45 3.536 2.210 -4.938 1.00 0.00 C ATOM 667 CE2 TYR A 45 5.550 3.296 -4.256 1.00 0.00 C ATOM 668 CZ TYR A 45 4.415 3.266 -5.036 1.00 0.00 C ATOM 669 OH TYR A 45 4.159 4.295 -5.917 1.00 0.00 O ATOM 0 H TYR A 45 7.783 -0.388 -3.432 1.00 0.00 H new ATOM 0 HA TYR A 45 5.640 -2.038 -2.239 1.00 0.00 H new ATOM 0 HB2 TYR A 45 4.267 -0.261 -1.838 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.823 0.449 -1.459 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.100 0.358 -3.976 1.00 0.00 H new ATOM 0 HD2 TYR A 45 6.695 2.295 -2.763 1.00 0.00 H new ATOM 0 HE1 TYR A 45 2.647 2.186 -5.551 1.00 0.00 H new ATOM 0 HE2 TYR A 45 6.239 4.124 -4.334 1.00 0.00 H new ATOM 0 HH TYR A 45 4.877 4.960 -5.861 1.00 0.00 H new ATOM 679 N GLN A 46 4.375 -2.173 -4.417 1.00 0.00 N ATOM 680 CA GLN A 46 3.759 -2.410 -5.708 1.00 0.00 C ATOM 681 C GLN A 46 2.310 -1.951 -5.667 1.00 0.00 C ATOM 682 O GLN A 46 1.569 -2.289 -4.745 1.00 0.00 O ATOM 683 CB GLN A 46 3.840 -3.894 -6.088 1.00 0.00 C ATOM 684 CG GLN A 46 3.173 -4.234 -7.417 1.00 0.00 C ATOM 685 CD GLN A 46 3.894 -3.650 -8.622 1.00 0.00 C ATOM 686 OE1 GLN A 46 4.547 -2.606 -8.539 1.00 0.00 O ATOM 687 NE2 GLN A 46 3.766 -4.315 -9.756 1.00 0.00 N ATOM 0 H GLN A 46 3.892 -2.617 -3.636 1.00 0.00 H new ATOM 0 HA GLN A 46 4.297 -1.841 -6.466 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.888 -4.190 -6.134 1.00 0.00 H new ATOM 0 HB3 GLN A 46 3.376 -4.486 -5.299 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.123 -5.318 -7.523 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.147 -3.867 -7.404 1.00 0.00 H new ATOM 0 HE21 GLN A 46 3.218 -5.175 -9.784 1.00 0.00 H new ATOM 0 HE22 GLN A 46 4.216 -3.969 -10.604 1.00 0.00 H new