USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=13 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 22 THR OG1 : rot 180:sc= -0.103 USER MOD Set 1.2: A 25 GLN : amide:sc= -0.321 K(o=-0.42,f=-4.7!) USER MOD Set 2.1: A 13 CYS SG : rot 135:sc= 1.84 USER MOD Set 2.2: A 16 CYS SG : rot 124:sc= 0.334 USER MOD Set 2.3: A 29 HIS : no HE2:sc= -3.74! C(o=-1.2!,f=-2.9!) USER MOD Set 2.4: A 32 ASN : amide:sc= 0.193 X(o=-1.2,f=-1.5) USER MOD Set 2.5: A 33 THR OG1 : rot -170:sc= 0.196 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.52! K(o=-1.5!,f=-0.044) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0525) USER MOD Single : A 24 LYS NZ :NH3+ -157:sc= -0.145 (180deg=-0.672) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= 0.0441 K(o=0.044,f=-12!) USER MOD Single : A 40 SER OG : rot 180:sc= -0.0193 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= -1.31 K(o=-1.3,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 56 N VAL A 10 -4.855 0.107 -4.995 1.00 0.00 N ATOM 57 CA VAL A 10 -4.186 0.034 -3.712 1.00 0.00 C ATOM 58 C VAL A 10 -2.676 0.099 -3.887 1.00 0.00 C ATOM 59 O VAL A 10 -2.148 -0.192 -4.962 1.00 0.00 O ATOM 60 CB VAL A 10 -4.549 -1.267 -2.955 1.00 0.00 C ATOM 61 CG1 VAL A 10 -6.045 -1.352 -2.693 1.00 0.00 C ATOM 62 CG2 VAL A 10 -4.074 -2.496 -3.720 1.00 0.00 C ATOM 0 HA VAL A 10 -4.525 0.889 -3.127 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.036 -1.241 -1.994 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -6.269 -2.276 -2.160 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -6.358 -0.500 -2.089 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.582 -1.341 -3.642 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.342 -3.396 -3.166 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.548 -2.520 -4.701 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.992 -2.453 -3.841 1.00 0.00 H new ATOM 72 N TYR A 11 -1.991 0.493 -2.832 1.00 0.00 N ATOM 73 CA TYR A 11 -0.547 0.500 -2.819 1.00 0.00 C ATOM 74 C TYR A 11 -0.086 -0.574 -1.860 1.00 0.00 C ATOM 75 O TYR A 11 -0.414 -0.529 -0.679 1.00 0.00 O ATOM 76 CB TYR A 11 -0.019 1.868 -2.382 1.00 0.00 C ATOM 77 CG TYR A 11 -0.573 3.020 -3.189 1.00 0.00 C ATOM 78 CD1 TYR A 11 -0.049 3.335 -4.435 1.00 0.00 C ATOM 79 CD2 TYR A 11 -1.621 3.792 -2.703 1.00 0.00 C ATOM 80 CE1 TYR A 11 -0.552 4.386 -5.174 1.00 0.00 C ATOM 81 CE2 TYR A 11 -2.130 4.845 -3.436 1.00 0.00 C ATOM 82 CZ TYR A 11 -1.593 5.138 -4.669 1.00 0.00 C ATOM 83 OH TYR A 11 -2.096 6.187 -5.404 1.00 0.00 O ATOM 0 H TYR A 11 -2.420 0.815 -1.965 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.163 0.304 -3.820 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.262 2.022 -1.331 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.068 1.870 -2.461 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.766 2.748 -4.833 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.044 3.564 -1.736 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.133 4.619 -6.142 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.945 5.436 -3.044 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.826 6.613 -4.908 1.00 0.00 H new ATOM 93 N GLN A 12 0.630 -1.558 -2.362 1.00 0.00 N ATOM 94 CA GLN A 12 1.019 -2.680 -1.533 1.00 0.00 C ATOM 95 C GLN A 12 2.507 -2.651 -1.236 1.00 0.00 C ATOM 96 O GLN A 12 3.314 -2.242 -2.073 1.00 0.00 O ATOM 97 CB GLN A 12 0.650 -4.007 -2.203 1.00 0.00 C ATOM 98 CG GLN A 12 1.466 -4.327 -3.445 1.00 0.00 C ATOM 99 CD GLN A 12 1.157 -5.701 -4.009 1.00 0.00 C ATOM 100 OE1 GLN A 12 1.288 -5.940 -5.208 1.00 0.00 O ATOM 101 NE2 GLN A 12 0.742 -6.618 -3.146 1.00 0.00 N ATOM 0 H GLN A 12 0.952 -1.605 -3.329 1.00 0.00 H new ATOM 0 HA GLN A 12 0.475 -2.596 -0.592 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.777 -4.813 -1.481 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.406 -3.984 -2.472 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.271 -3.573 -4.208 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.527 -4.268 -3.203 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.646 -6.382 -2.158 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.519 -7.559 -3.470 1.00 0.00 H new ATOM 110 N CYS A 13 2.866 -3.064 -0.032 1.00 0.00 N ATOM 111 CA CYS A 13 4.256 -3.293 0.288 1.00 0.00 C ATOM 112 C CYS A 13 4.620 -4.677 -0.238 1.00 0.00 C ATOM 113 O CYS A 13 3.915 -5.654 0.029 1.00 0.00 O ATOM 114 CB CYS A 13 4.497 -3.191 1.806 1.00 0.00 C ATOM 115 SG CYS A 13 4.271 -4.741 2.714 1.00 0.00 S ATOM 0 H CYS A 13 2.215 -3.245 0.732 1.00 0.00 H new ATOM 0 HA CYS A 13 4.886 -2.535 -0.177 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.512 -2.831 1.976 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.820 -2.442 2.218 1.00 0.00 H new ATOM 0 HG CYS A 13 5.253 -4.901 3.551 1.00 0.00 H new ATOM 120 N LEU A 14 5.692 -4.768 -1.006 1.00 0.00 N ATOM 121 CA LEU A 14 6.064 -6.029 -1.646 1.00 0.00 C ATOM 122 C LEU A 14 6.689 -7.005 -0.651 1.00 0.00 C ATOM 123 O LEU A 14 7.236 -8.031 -1.041 1.00 0.00 O ATOM 124 CB LEU A 14 7.038 -5.759 -2.795 1.00 0.00 C ATOM 125 CG LEU A 14 6.472 -4.902 -3.929 1.00 0.00 C ATOM 126 CD1 LEU A 14 7.570 -4.525 -4.908 1.00 0.00 C ATOM 127 CD2 LEU A 14 5.350 -5.644 -4.641 1.00 0.00 C ATOM 0 H LEU A 14 6.321 -3.990 -1.204 1.00 0.00 H new ATOM 0 HA LEU A 14 5.155 -6.488 -2.035 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.924 -5.266 -2.394 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.364 -6.714 -3.208 1.00 0.00 H new ATOM 0 HG LEU A 14 6.064 -3.985 -3.503 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.150 -3.916 -5.708 1.00 0.00 H new ATOM 0 HD12 LEU A 14 8.343 -3.959 -4.388 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.006 -5.430 -5.332 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.956 -5.023 -5.446 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.736 -6.575 -5.057 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.553 -5.866 -3.931 1.00 0.00 H new ATOM 139 N ARG A 15 6.591 -6.688 0.632 1.00 0.00 N ATOM 140 CA ARG A 15 7.269 -7.459 1.663 1.00 0.00 C ATOM 141 C ARG A 15 6.284 -8.314 2.443 1.00 0.00 C ATOM 142 O ARG A 15 6.433 -9.532 2.526 1.00 0.00 O ATOM 143 CB ARG A 15 7.996 -6.494 2.590 1.00 0.00 C ATOM 144 CG ARG A 15 8.657 -5.376 1.813 1.00 0.00 C ATOM 145 CD ARG A 15 9.739 -5.934 0.893 1.00 0.00 C ATOM 146 NE ARG A 15 10.171 -4.983 -0.133 1.00 0.00 N ATOM 147 CZ ARG A 15 10.549 -5.344 -1.368 1.00 0.00 C ATOM 148 NH1 ARG A 15 10.500 -6.620 -1.737 1.00 0.00 N ATOM 149 NH2 ARG A 15 10.965 -4.432 -2.241 1.00 0.00 N ATOM 0 H ARG A 15 6.047 -5.900 0.984 1.00 0.00 H new ATOM 0 HA ARG A 15 7.986 -8.136 1.198 1.00 0.00 H new ATOM 0 HB2 ARG A 15 7.290 -6.074 3.306 1.00 0.00 H new ATOM 0 HB3 ARG A 15 8.748 -7.035 3.164 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.910 -4.843 1.225 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.094 -4.654 2.503 1.00 0.00 H new ATOM 0 HD2 ARG A 15 10.601 -6.228 1.493 1.00 0.00 H new ATOM 0 HD3 ARG A 15 9.365 -6.836 0.409 1.00 0.00 H new ATOM 0 HE ARG A 15 10.185 -3.991 0.105 1.00 0.00 H new ATOM 0 HH11 ARG A 15 10.174 -7.329 -1.080 1.00 0.00 H new ATOM 0 HH12 ARG A 15 10.788 -6.890 -2.677 1.00 0.00 H new ATOM 0 HH21 ARG A 15 10.999 -3.448 -1.974 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.251 -4.716 -3.178 1.00 0.00 H new ATOM 163 N CYS A 16 5.271 -7.670 3.002 1.00 0.00 N ATOM 164 CA CYS A 16 4.243 -8.382 3.742 1.00 0.00 C ATOM 165 C CYS A 16 3.027 -8.570 2.845 1.00 0.00 C ATOM 166 O CYS A 16 2.065 -9.249 3.205 1.00 0.00 O ATOM 167 CB CYS A 16 3.840 -7.607 5.001 1.00 0.00 C ATOM 168 SG CYS A 16 5.174 -6.645 5.748 1.00 0.00 S ATOM 0 H CYS A 16 5.140 -6.659 2.957 1.00 0.00 H new ATOM 0 HA CYS A 16 4.636 -9.351 4.049 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.020 -6.934 4.751 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.460 -8.312 5.740 1.00 0.00 H new ATOM 0 HG CYS A 16 4.809 -5.401 5.848 1.00 0.00 H new ATOM 173 N GLY A 17 3.085 -7.943 1.670 1.00 0.00 N ATOM 174 CA GLY A 17 1.979 -7.987 0.738 1.00 0.00 C ATOM 175 C GLY A 17 0.819 -7.154 1.222 1.00 0.00 C ATOM 176 O GLY A 17 -0.331 -7.408 0.866 1.00 0.00 O ATOM 0 H GLY A 17 3.888 -7.402 1.349 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.307 -7.625 -0.236 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.656 -9.019 0.602 1.00 0.00 H new ATOM 180 N LEU A 18 1.116 -6.146 2.036 1.00 0.00 N ATOM 181 CA LEU A 18 0.054 -5.360 2.655 1.00 0.00 C ATOM 182 C LEU A 18 -0.396 -4.234 1.740 1.00 0.00 C ATOM 183 O LEU A 18 0.422 -3.436 1.286 1.00 0.00 O ATOM 184 CB LEU A 18 0.486 -4.811 4.016 1.00 0.00 C ATOM 185 CG LEU A 18 0.657 -5.868 5.111 1.00 0.00 C ATOM 186 CD1 LEU A 18 0.921 -5.205 6.451 1.00 0.00 C ATOM 187 CD2 LEU A 18 -0.575 -6.759 5.191 1.00 0.00 C ATOM 0 H LEU A 18 2.064 -5.858 2.279 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.793 -6.026 2.818 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.429 -4.279 3.894 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.252 -4.081 4.348 1.00 0.00 H new ATOM 0 HG LEU A 18 1.515 -6.490 4.858 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.040 -5.970 7.218 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.831 -4.609 6.389 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.081 -4.560 6.709 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.435 -7.504 5.974 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.450 -6.151 5.421 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.723 -7.261 4.235 1.00 0.00 H new ATOM 199 N THR A 19 -1.695 -4.185 1.471 1.00 0.00 N ATOM 200 CA THR A 19 -2.267 -3.201 0.564 1.00 0.00 C ATOM 201 C THR A 19 -2.920 -2.052 1.328 1.00 0.00 C ATOM 202 O THR A 19 -3.482 -2.252 2.407 1.00 0.00 O ATOM 203 CB THR A 19 -3.316 -3.850 -0.362 1.00 0.00 C ATOM 204 OG1 THR A 19 -4.270 -4.588 0.413 1.00 0.00 O ATOM 205 CG2 THR A 19 -2.663 -4.780 -1.370 1.00 0.00 C ATOM 0 H THR A 19 -2.379 -4.825 1.875 1.00 0.00 H new ATOM 0 HA THR A 19 -1.447 -2.806 -0.036 1.00 0.00 H new ATOM 0 HB THR A 19 -3.820 -3.049 -0.903 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.932 -4.994 -0.184 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.429 -5.221 -2.007 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.961 -4.216 -1.984 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.130 -5.571 -0.843 1.00 0.00 H new ATOM 213 N PHE A 20 -2.832 -0.851 0.771 1.00 0.00 N ATOM 214 CA PHE A 20 -3.452 0.326 1.366 1.00 0.00 C ATOM 215 C PHE A 20 -4.187 1.117 0.297 1.00 0.00 C ATOM 216 O PHE A 20 -3.735 1.189 -0.845 1.00 0.00 O ATOM 217 CB PHE A 20 -2.392 1.215 2.014 1.00 0.00 C ATOM 218 CG PHE A 20 -1.386 0.446 2.813 1.00 0.00 C ATOM 219 CD1 PHE A 20 -1.641 0.084 4.123 1.00 0.00 C ATOM 220 CD2 PHE A 20 -0.189 0.065 2.237 1.00 0.00 C ATOM 221 CE1 PHE A 20 -0.716 -0.643 4.844 1.00 0.00 C ATOM 222 CE2 PHE A 20 0.735 -0.660 2.947 1.00 0.00 C ATOM 223 CZ PHE A 20 0.475 -1.016 4.252 1.00 0.00 C ATOM 0 H PHE A 20 -2.333 -0.666 -0.099 1.00 0.00 H new ATOM 0 HA PHE A 20 -4.158 -0.001 2.130 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.875 1.779 1.237 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.883 1.941 2.662 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.573 0.373 4.586 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.022 0.341 1.215 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.922 -0.919 5.867 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.666 -0.951 2.483 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.202 -1.586 4.812 1.00 0.00 H new ATOM 233 N ARG A 21 -5.311 1.712 0.665 1.00 0.00 N ATOM 234 CA ARG A 21 -6.125 2.460 -0.285 1.00 0.00 C ATOM 235 C ARG A 21 -5.641 3.902 -0.411 1.00 0.00 C ATOM 236 O ARG A 21 -6.106 4.649 -1.274 1.00 0.00 O ATOM 237 CB ARG A 21 -7.595 2.430 0.136 1.00 0.00 C ATOM 238 CG ARG A 21 -8.171 1.025 0.206 1.00 0.00 C ATOM 239 CD ARG A 21 -9.597 1.026 0.730 1.00 0.00 C ATOM 240 NE ARG A 21 -10.541 1.640 -0.204 1.00 0.00 N ATOM 241 CZ ARG A 21 -11.655 2.265 0.170 1.00 0.00 C ATOM 242 NH1 ARG A 21 -11.931 2.420 1.461 1.00 0.00 N ATOM 243 NH2 ARG A 21 -12.482 2.738 -0.748 1.00 0.00 N ATOM 0 H ARG A 21 -5.682 1.692 1.615 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.026 1.984 -1.261 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -7.696 2.906 1.111 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.180 3.020 -0.569 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.148 0.573 -0.786 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.547 0.408 0.852 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.906 0.000 0.931 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.631 1.561 1.679 1.00 0.00 H new ATOM 0 HE ARG A 21 -10.333 1.586 -1.201 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -11.289 2.060 2.167 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.785 2.899 1.746 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.265 2.623 -1.738 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -13.337 3.218 -0.466 1.00 0.00 H new ATOM 257 N THR A 22 -4.713 4.289 0.454 1.00 0.00 N ATOM 258 CA THR A 22 -4.127 5.621 0.401 1.00 0.00 C ATOM 259 C THR A 22 -2.624 5.549 0.653 1.00 0.00 C ATOM 260 O THR A 22 -2.139 4.654 1.350 1.00 0.00 O ATOM 261 CB THR A 22 -4.770 6.573 1.431 1.00 0.00 C ATOM 262 OG1 THR A 22 -4.725 5.990 2.734 1.00 0.00 O ATOM 263 CG2 THR A 22 -6.213 6.896 1.065 1.00 0.00 C ATOM 0 H THR A 22 -4.350 3.698 1.202 1.00 0.00 H new ATOM 0 HA THR A 22 -4.317 6.017 -0.597 1.00 0.00 H new ATOM 0 HB THR A 22 -4.200 7.502 1.426 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.134 6.602 3.381 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.636 7.569 1.811 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.242 7.375 0.087 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.796 5.975 1.035 1.00 0.00 H new ATOM 271 N LYS A 23 -1.892 6.499 0.077 1.00 0.00 N ATOM 272 CA LYS A 23 -0.438 6.532 0.187 1.00 0.00 C ATOM 273 C LYS A 23 -0.009 6.900 1.606 1.00 0.00 C ATOM 274 O LYS A 23 1.116 6.621 2.016 1.00 0.00 O ATOM 275 CB LYS A 23 0.147 7.514 -0.840 1.00 0.00 C ATOM 276 CG LYS A 23 1.668 7.502 -0.914 1.00 0.00 C ATOM 277 CD LYS A 23 2.180 8.207 -2.165 1.00 0.00 C ATOM 278 CE LYS A 23 1.840 9.691 -2.178 1.00 0.00 C ATOM 279 NZ LYS A 23 2.567 10.444 -1.123 1.00 0.00 N ATOM 0 H LYS A 23 -2.287 7.261 -0.474 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.049 5.537 -0.028 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.256 7.277 -1.825 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.186 8.522 -0.594 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.079 7.988 -0.029 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.024 6.472 -0.906 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.261 8.085 -2.230 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.751 7.732 -3.047 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.085 10.109 -3.154 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.766 9.817 -2.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.384 11.462 -1.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.239 10.133 -0.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.588 10.265 -1.209 1.00 0.00 H new ATOM 293 N LYS A 24 -0.921 7.515 2.356 1.00 0.00 N ATOM 294 CA LYS A 24 -0.683 7.822 3.764 1.00 0.00 C ATOM 295 C LYS A 24 -0.373 6.551 4.538 1.00 0.00 C ATOM 296 O LYS A 24 0.643 6.451 5.227 1.00 0.00 O ATOM 297 CB LYS A 24 -1.919 8.476 4.372 1.00 0.00 C ATOM 298 CG LYS A 24 -2.198 9.874 3.858 1.00 0.00 C ATOM 299 CD LYS A 24 -3.557 10.360 4.326 1.00 0.00 C ATOM 300 CE LYS A 24 -3.693 11.863 4.187 1.00 0.00 C ATOM 301 NZ LYS A 24 -2.705 12.580 5.033 1.00 0.00 N ATOM 0 H LYS A 24 -1.834 7.811 2.011 1.00 0.00 H new ATOM 0 HA LYS A 24 0.166 8.503 3.826 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.786 7.847 4.170 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.800 8.516 5.455 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.423 10.556 4.208 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.160 9.880 2.769 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.339 9.869 3.746 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.706 10.076 5.368 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.554 12.147 3.144 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.702 12.166 4.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.049 13.542 5.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.579 12.068 5.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.794 12.633 4.534 1.00 0.00 H new ATOM 315 N GLN A 25 -1.255 5.574 4.383 1.00 0.00 N ATOM 316 CA GLN A 25 -1.130 4.293 5.058 1.00 0.00 C ATOM 317 C GLN A 25 0.100 3.550 4.555 1.00 0.00 C ATOM 318 O GLN A 25 0.776 2.850 5.311 1.00 0.00 O ATOM 319 CB GLN A 25 -2.388 3.463 4.803 1.00 0.00 C ATOM 320 CG GLN A 25 -3.667 4.147 5.259 1.00 0.00 C ATOM 321 CD GLN A 25 -4.906 3.613 4.563 1.00 0.00 C ATOM 322 OE1 GLN A 25 -4.848 3.172 3.411 1.00 0.00 O ATOM 323 NE2 GLN A 25 -6.041 3.676 5.244 1.00 0.00 N ATOM 0 H GLN A 25 -2.078 5.649 3.785 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.017 4.460 6.129 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.461 3.246 3.737 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.293 2.507 5.317 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.778 4.018 6.336 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.586 5.218 5.073 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.046 4.047 6.194 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -6.910 3.353 4.818 1.00 0.00 H new ATOM 332 N LEU A 26 0.392 3.736 3.272 1.00 0.00 N ATOM 333 CA LEU A 26 1.514 3.079 2.630 1.00 0.00 C ATOM 334 C LEU A 26 2.832 3.530 3.240 1.00 0.00 C ATOM 335 O LEU A 26 3.635 2.709 3.681 1.00 0.00 O ATOM 336 CB LEU A 26 1.514 3.396 1.133 1.00 0.00 C ATOM 337 CG LEU A 26 2.668 2.780 0.350 1.00 0.00 C ATOM 338 CD1 LEU A 26 2.464 1.284 0.192 1.00 0.00 C ATOM 339 CD2 LEU A 26 2.810 3.456 -1.000 1.00 0.00 C ATOM 0 H LEU A 26 -0.143 4.345 2.654 1.00 0.00 H new ATOM 0 HA LEU A 26 1.410 2.005 2.781 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.575 3.049 0.702 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.543 4.478 1.005 1.00 0.00 H new ATOM 0 HG LEU A 26 3.592 2.937 0.907 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.297 0.860 -0.369 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.415 0.818 1.176 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.533 1.098 -0.344 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.638 3.005 -1.547 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.888 3.331 -1.568 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.006 4.519 -0.856 1.00 0.00 H new ATOM 351 N ILE A 27 3.031 4.842 3.294 1.00 0.00 N ATOM 352 CA ILE A 27 4.276 5.408 3.791 1.00 0.00 C ATOM 353 C ILE A 27 4.498 5.032 5.251 1.00 0.00 C ATOM 354 O ILE A 27 5.604 4.665 5.645 1.00 0.00 O ATOM 355 CB ILE A 27 4.297 6.946 3.639 1.00 0.00 C ATOM 356 CG1 ILE A 27 4.208 7.326 2.159 1.00 0.00 C ATOM 357 CG2 ILE A 27 5.557 7.535 4.265 1.00 0.00 C ATOM 358 CD1 ILE A 27 4.163 8.818 1.918 1.00 0.00 C ATOM 0 H ILE A 27 2.343 5.534 2.998 1.00 0.00 H new ATOM 0 HA ILE A 27 5.084 4.991 3.190 1.00 0.00 H new ATOM 0 HB ILE A 27 3.435 7.358 4.163 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.066 6.907 1.633 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.316 6.870 1.729 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.550 8.618 4.146 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.586 7.287 5.326 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.436 7.121 3.771 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.100 9.012 0.847 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.290 9.241 2.415 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.066 9.279 2.318 1.00 0.00 H new ATOM 370 N ARG A 28 3.432 5.086 6.041 1.00 0.00 N ATOM 371 CA ARG A 28 3.526 4.785 7.463 1.00 0.00 C ATOM 372 C ARG A 28 4.013 3.359 7.701 1.00 0.00 C ATOM 373 O ARG A 28 4.805 3.116 8.606 1.00 0.00 O ATOM 374 CB ARG A 28 2.179 5.012 8.151 1.00 0.00 C ATOM 375 CG ARG A 28 1.784 6.476 8.209 1.00 0.00 C ATOM 376 CD ARG A 28 0.468 6.675 8.934 1.00 0.00 C ATOM 377 NE ARG A 28 0.137 8.091 9.077 1.00 0.00 N ATOM 378 CZ ARG A 28 -0.801 8.560 9.898 1.00 0.00 C ATOM 379 NH1 ARG A 28 -1.536 7.724 10.622 1.00 0.00 N ATOM 380 NH2 ARG A 28 -1.009 9.869 9.990 1.00 0.00 N ATOM 0 H ARG A 28 2.496 5.335 5.722 1.00 0.00 H new ATOM 0 HA ARG A 28 4.260 5.464 7.897 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.407 4.454 7.621 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.222 4.612 9.164 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.566 7.044 8.713 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.705 6.872 7.196 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.328 6.169 8.388 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.522 6.213 9.920 1.00 0.00 H new ATOM 0 HE ARG A 28 0.657 8.763 8.512 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.383 6.718 10.551 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.253 8.088 11.249 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.450 10.515 9.432 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.727 10.228 10.619 1.00 0.00 H new ATOM 394 N HIS A 29 3.558 2.425 6.879 1.00 0.00 N ATOM 395 CA HIS A 29 3.944 1.029 7.039 1.00 0.00 C ATOM 396 C HIS A 29 5.306 0.754 6.397 1.00 0.00 C ATOM 397 O HIS A 29 6.161 0.101 7.001 1.00 0.00 O ATOM 398 CB HIS A 29 2.865 0.119 6.447 1.00 0.00 C ATOM 399 CG HIS A 29 3.221 -1.336 6.440 1.00 0.00 C ATOM 400 ND1 HIS A 29 3.476 -2.078 7.571 1.00 0.00 N ATOM 401 CD2 HIS A 29 3.372 -2.182 5.395 1.00 0.00 C ATOM 402 CE1 HIS A 29 3.778 -3.327 7.181 1.00 0.00 C ATOM 403 NE2 HIS A 29 3.722 -3.438 5.869 1.00 0.00 N ATOM 0 H HIS A 29 2.925 2.605 6.099 1.00 0.00 H new ATOM 0 HA HIS A 29 4.037 0.815 8.104 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.943 0.253 7.013 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.660 0.436 5.424 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.442 -1.740 8.533 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.241 -1.921 4.355 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.033 -4.133 7.853 1.00 0.00 H new ATOM 411 N LEU A 30 5.498 1.250 5.177 1.00 0.00 N ATOM 412 CA LEU A 30 6.777 1.137 4.479 1.00 0.00 C ATOM 413 C LEU A 30 7.938 1.640 5.337 1.00 0.00 C ATOM 414 O LEU A 30 8.948 0.952 5.497 1.00 0.00 O ATOM 415 CB LEU A 30 6.724 1.913 3.158 1.00 0.00 C ATOM 416 CG LEU A 30 6.263 1.110 1.935 1.00 0.00 C ATOM 417 CD1 LEU A 30 7.383 0.211 1.440 1.00 0.00 C ATOM 418 CD2 LEU A 30 5.030 0.281 2.260 1.00 0.00 C ATOM 0 H LEU A 30 4.777 1.739 4.647 1.00 0.00 H new ATOM 0 HA LEU A 30 6.951 0.081 4.274 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.055 2.764 3.284 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.716 2.315 2.953 1.00 0.00 H new ATOM 0 HG LEU A 30 6.002 1.816 1.147 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.041 -0.352 0.572 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.243 0.821 1.161 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.671 -0.481 2.231 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.724 -0.278 1.376 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.261 -0.414 3.067 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.220 0.941 2.570 1.00 0.00 H new ATOM 430 N VAL A 31 7.783 2.825 5.904 1.00 0.00 N ATOM 431 CA VAL A 31 8.842 3.430 6.694 1.00 0.00 C ATOM 432 C VAL A 31 9.005 2.729 8.040 1.00 0.00 C ATOM 433 O VAL A 31 10.120 2.393 8.444 1.00 0.00 O ATOM 434 CB VAL A 31 8.579 4.934 6.924 1.00 0.00 C ATOM 435 CG1 VAL A 31 9.649 5.547 7.817 1.00 0.00 C ATOM 436 CG2 VAL A 31 8.510 5.667 5.594 1.00 0.00 C ATOM 0 H VAL A 31 6.935 3.387 5.832 1.00 0.00 H new ATOM 0 HA VAL A 31 9.765 3.315 6.126 1.00 0.00 H new ATOM 0 HB VAL A 31 7.620 5.037 7.431 1.00 0.00 H new ATOM 0 HG11 VAL A 31 9.439 6.607 7.962 1.00 0.00 H new ATOM 0 HG12 VAL A 31 9.650 5.042 8.783 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.625 5.432 7.346 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.324 6.726 5.772 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.455 5.548 5.064 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.701 5.253 4.992 1.00 0.00 H new ATOM 446 N ASN A 32 7.894 2.496 8.722 1.00 0.00 N ATOM 447 CA ASN A 32 7.935 1.952 10.075 1.00 0.00 C ATOM 448 C ASN A 32 8.371 0.491 10.091 1.00 0.00 C ATOM 449 O ASN A 32 9.348 0.136 10.746 1.00 0.00 O ATOM 450 CB ASN A 32 6.564 2.090 10.748 1.00 0.00 C ATOM 451 CG ASN A 32 6.538 1.547 12.166 1.00 0.00 C ATOM 452 OD1 ASN A 32 6.858 2.257 13.119 1.00 0.00 O ATOM 453 ND2 ASN A 32 6.136 0.294 12.321 1.00 0.00 N ATOM 0 H ASN A 32 6.955 2.674 8.365 1.00 0.00 H new ATOM 0 HA ASN A 32 8.675 2.528 10.631 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.278 3.142 10.763 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.818 1.565 10.151 1.00 0.00 H new ATOM 0 HD21 ASN A 32 6.084 -0.113 13.255 1.00 0.00 H new ATOM 0 HD22 ASN A 32 5.879 -0.264 11.507 1.00 0.00 H new ATOM 460 N THR A 33 7.658 -0.349 9.359 1.00 0.00 N ATOM 461 CA THR A 33 7.815 -1.789 9.495 1.00 0.00 C ATOM 462 C THR A 33 8.858 -2.364 8.531 1.00 0.00 C ATOM 463 O THR A 33 9.630 -3.253 8.906 1.00 0.00 O ATOM 464 CB THR A 33 6.461 -2.490 9.293 1.00 0.00 C ATOM 465 OG1 THR A 33 5.460 -1.817 10.076 1.00 0.00 O ATOM 466 CG2 THR A 33 6.533 -3.953 9.709 1.00 0.00 C ATOM 0 H THR A 33 6.967 -0.061 8.666 1.00 0.00 H new ATOM 0 HA THR A 33 8.179 -1.977 10.505 1.00 0.00 H new ATOM 0 HB THR A 33 6.203 -2.449 8.235 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.636 -2.347 10.078 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.562 -4.423 9.555 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.284 -4.466 9.108 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.805 -4.019 10.762 1.00 0.00 H new ATOM 474 N GLU A 34 8.902 -1.855 7.303 1.00 0.00 N ATOM 475 CA GLU A 34 9.845 -2.377 6.312 1.00 0.00 C ATOM 476 C GLU A 34 11.207 -1.693 6.458 1.00 0.00 C ATOM 477 O GLU A 34 12.139 -2.018 5.727 1.00 0.00 O ATOM 478 CB GLU A 34 9.346 -2.162 4.876 1.00 0.00 C ATOM 479 CG GLU A 34 7.846 -1.977 4.726 1.00 0.00 C ATOM 480 CD GLU A 34 7.036 -3.235 4.936 1.00 0.00 C ATOM 481 OE1 GLU A 34 6.783 -3.965 3.966 1.00 0.00 O ATOM 482 OE2 GLU A 34 6.555 -3.486 6.049 1.00 0.00 O ATOM 0 H GLU A 34 8.308 -1.095 6.972 1.00 0.00 H new ATOM 0 HA GLU A 34 9.935 -3.447 6.497 1.00 0.00 H new ATOM 0 HB2 GLU A 34 9.846 -1.285 4.464 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.651 -3.016 4.272 1.00 0.00 H new ATOM 0 HG2 GLU A 34 7.513 -1.222 5.438 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.638 -1.588 3.729 1.00 0.00 H new ATOM 489 N LYS A 35 11.280 -0.735 7.394 1.00 0.00 N ATOM 490 CA LYS A 35 12.479 0.091 7.664 1.00 0.00 C ATOM 491 C LYS A 35 12.826 0.995 6.476 1.00 0.00 C ATOM 492 O LYS A 35 13.872 1.653 6.467 1.00 0.00 O ATOM 493 CB LYS A 35 13.716 -0.756 8.052 1.00 0.00 C ATOM 494 CG LYS A 35 14.571 -1.201 6.868 1.00 0.00 C ATOM 495 CD LYS A 35 15.978 -1.591 7.284 1.00 0.00 C ATOM 496 CE LYS A 35 16.835 -1.912 6.070 1.00 0.00 C ATOM 497 NZ LYS A 35 18.270 -2.055 6.422 1.00 0.00 N ATOM 0 H LYS A 35 10.493 -0.504 8.000 1.00 0.00 H new ATOM 0 HA LYS A 35 12.218 0.714 8.519 1.00 0.00 H new ATOM 0 HB2 LYS A 35 14.337 -0.178 8.736 1.00 0.00 H new ATOM 0 HB3 LYS A 35 13.381 -1.640 8.595 1.00 0.00 H new ATOM 0 HG2 LYS A 35 14.093 -2.048 6.376 1.00 0.00 H new ATOM 0 HG3 LYS A 35 14.622 -0.394 6.137 1.00 0.00 H new ATOM 0 HD2 LYS A 35 16.432 -0.778 7.850 1.00 0.00 H new ATOM 0 HD3 LYS A 35 15.939 -2.457 7.945 1.00 0.00 H new ATOM 0 HE2 LYS A 35 16.481 -2.835 5.611 1.00 0.00 H new ATOM 0 HE3 LYS A 35 16.721 -1.122 5.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 18.818 -2.274 5.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 18.616 -1.166 6.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 18.383 -2.826 7.111 1.00 0.00 H new ATOM 511 N VAL A 36 11.928 1.073 5.509 1.00 0.00 N ATOM 512 CA VAL A 36 12.204 1.755 4.255 1.00 0.00 C ATOM 513 C VAL A 36 12.240 3.270 4.420 1.00 0.00 C ATOM 514 O VAL A 36 11.352 3.874 5.019 1.00 0.00 O ATOM 515 CB VAL A 36 11.169 1.366 3.177 1.00 0.00 C ATOM 516 CG1 VAL A 36 11.275 2.260 1.951 1.00 0.00 C ATOM 517 CG2 VAL A 36 11.362 -0.086 2.779 1.00 0.00 C ATOM 0 H VAL A 36 10.993 0.669 5.569 1.00 0.00 H new ATOM 0 HA VAL A 36 13.194 1.432 3.932 1.00 0.00 H new ATOM 0 HB VAL A 36 10.174 1.500 3.602 1.00 0.00 H new ATOM 0 HG11 VAL A 36 10.531 1.957 1.214 1.00 0.00 H new ATOM 0 HG12 VAL A 36 11.098 3.296 2.240 1.00 0.00 H new ATOM 0 HG13 VAL A 36 12.272 2.169 1.519 1.00 0.00 H new ATOM 0 HG21 VAL A 36 10.629 -0.355 2.018 1.00 0.00 H new ATOM 0 HG22 VAL A 36 12.367 -0.223 2.380 1.00 0.00 H new ATOM 0 HG23 VAL A 36 11.229 -0.724 3.653 1.00 0.00 H new ATOM 527 N ASN A 37 13.305 3.859 3.901 1.00 0.00 N ATOM 528 CA ASN A 37 13.441 5.306 3.822 1.00 0.00 C ATOM 529 C ASN A 37 12.376 5.838 2.865 1.00 0.00 C ATOM 530 O ASN A 37 12.185 5.292 1.782 1.00 0.00 O ATOM 531 CB ASN A 37 14.863 5.638 3.324 1.00 0.00 C ATOM 532 CG ASN A 37 15.166 7.127 3.188 1.00 0.00 C ATOM 533 OD1 ASN A 37 14.316 7.926 2.806 1.00 0.00 O ATOM 534 ND2 ASN A 37 16.391 7.508 3.512 1.00 0.00 N ATOM 0 H ASN A 37 14.102 3.347 3.522 1.00 0.00 H new ATOM 0 HA ASN A 37 13.298 5.775 4.796 1.00 0.00 H new ATOM 0 HB2 ASN A 37 15.585 5.197 4.011 1.00 0.00 H new ATOM 0 HB3 ASN A 37 15.013 5.162 2.355 1.00 0.00 H new ATOM 0 HD21 ASN A 37 16.653 8.492 3.448 1.00 0.00 H new ATOM 0 HD22 ASN A 37 17.073 6.818 3.826 1.00 0.00 H new ATOM 541 N PRO A 38 11.644 6.896 3.275 1.00 0.00 N ATOM 542 CA PRO A 38 10.551 7.478 2.481 1.00 0.00 C ATOM 543 C PRO A 38 10.972 7.851 1.064 1.00 0.00 C ATOM 544 O PRO A 38 10.141 7.918 0.162 1.00 0.00 O ATOM 545 CB PRO A 38 10.167 8.740 3.256 1.00 0.00 C ATOM 546 CG PRO A 38 10.618 8.494 4.651 1.00 0.00 C ATOM 547 CD PRO A 38 11.822 7.596 4.559 1.00 0.00 C ATOM 0 HA PRO A 38 9.737 6.764 2.357 1.00 0.00 H new ATOM 0 HB2 PRO A 38 10.650 9.622 2.836 1.00 0.00 H new ATOM 0 HB3 PRO A 38 9.092 8.915 3.215 1.00 0.00 H new ATOM 0 HG2 PRO A 38 10.870 9.431 5.148 1.00 0.00 H new ATOM 0 HG3 PRO A 38 9.828 8.025 5.237 1.00 0.00 H new ATOM 0 HD2 PRO A 38 12.750 8.168 4.577 1.00 0.00 H new ATOM 0 HD3 PRO A 38 11.863 6.896 5.393 1.00 0.00 H new ATOM 555 N LEU A 39 12.257 8.114 0.882 1.00 0.00 N ATOM 556 CA LEU A 39 12.795 8.455 -0.430 1.00 0.00 C ATOM 557 C LEU A 39 13.233 7.199 -1.191 1.00 0.00 C ATOM 558 O LEU A 39 13.915 7.286 -2.214 1.00 0.00 O ATOM 559 CB LEU A 39 13.968 9.440 -0.299 1.00 0.00 C ATOM 560 CG LEU A 39 13.609 10.853 0.189 1.00 0.00 C ATOM 561 CD1 LEU A 39 12.460 11.434 -0.622 1.00 0.00 C ATOM 562 CD2 LEU A 39 13.274 10.856 1.677 1.00 0.00 C ATOM 0 H LEU A 39 12.951 8.098 1.629 1.00 0.00 H new ATOM 0 HA LEU A 39 12.001 8.937 -1.000 1.00 0.00 H new ATOM 0 HB2 LEU A 39 14.699 9.014 0.388 1.00 0.00 H new ATOM 0 HB3 LEU A 39 14.455 9.525 -1.270 1.00 0.00 H new ATOM 0 HG LEU A 39 14.484 11.485 0.041 1.00 0.00 H new ATOM 0 HD11 LEU A 39 12.226 12.434 -0.257 1.00 0.00 H new ATOM 0 HD12 LEU A 39 12.747 11.489 -1.672 1.00 0.00 H new ATOM 0 HD13 LEU A 39 11.583 10.795 -0.519 1.00 0.00 H new ATOM 0 HD21 LEU A 39 13.024 11.869 1.992 1.00 0.00 H new ATOM 0 HD22 LEU A 39 12.423 10.199 1.860 1.00 0.00 H new ATOM 0 HD23 LEU A 39 14.134 10.501 2.244 1.00 0.00 H new ATOM 574 N SER A 40 12.853 6.035 -0.678 1.00 0.00 N ATOM 575 CA SER A 40 13.202 4.762 -1.300 1.00 0.00 C ATOM 576 C SER A 40 11.955 3.891 -1.475 1.00 0.00 C ATOM 577 O SER A 40 12.041 2.754 -1.943 1.00 0.00 O ATOM 578 CB SER A 40 14.228 4.024 -0.430 1.00 0.00 C ATOM 579 OG SER A 40 14.919 3.027 -1.163 1.00 0.00 O ATOM 0 H SER A 40 12.299 5.946 0.174 1.00 0.00 H new ATOM 0 HA SER A 40 13.632 4.960 -2.282 1.00 0.00 H new ATOM 0 HB2 SER A 40 14.944 4.740 -0.026 1.00 0.00 H new ATOM 0 HB3 SER A 40 13.722 3.565 0.419 1.00 0.00 H new ATOM 0 HG SER A 40 15.565 2.579 -0.578 1.00 0.00 H new ATOM 585 N ILE A 41 10.792 4.440 -1.127 1.00 0.00 N ATOM 586 CA ILE A 41 9.551 3.664 -1.109 1.00 0.00 C ATOM 587 C ILE A 41 9.212 3.089 -2.484 1.00 0.00 C ATOM 588 O ILE A 41 8.647 1.999 -2.579 1.00 0.00 O ATOM 589 CB ILE A 41 8.352 4.499 -0.607 1.00 0.00 C ATOM 590 CG1 ILE A 41 8.239 5.815 -1.387 1.00 0.00 C ATOM 591 CG2 ILE A 41 8.476 4.762 0.885 1.00 0.00 C ATOM 592 CD1 ILE A 41 7.082 6.689 -0.947 1.00 0.00 C ATOM 0 H ILE A 41 10.682 5.417 -0.854 1.00 0.00 H new ATOM 0 HA ILE A 41 9.728 2.843 -0.415 1.00 0.00 H new ATOM 0 HB ILE A 41 7.440 3.928 -0.779 1.00 0.00 H new ATOM 0 HG12 ILE A 41 9.168 6.374 -1.275 1.00 0.00 H new ATOM 0 HG13 ILE A 41 8.129 5.590 -2.448 1.00 0.00 H new ATOM 0 HG21 ILE A 41 7.624 5.351 1.223 1.00 0.00 H new ATOM 0 HG22 ILE A 41 8.496 3.813 1.421 1.00 0.00 H new ATOM 0 HG23 ILE A 41 9.397 5.310 1.082 1.00 0.00 H new ATOM 0 HD11 ILE A 41 7.067 7.601 -1.544 1.00 0.00 H new ATOM 0 HD12 ILE A 41 6.145 6.149 -1.086 1.00 0.00 H new ATOM 0 HD13 ILE A 41 7.200 6.946 0.106 1.00 0.00 H new ATOM 604 N ASP A 42 9.596 3.809 -3.537 1.00 0.00 N ATOM 605 CA ASP A 42 9.274 3.427 -4.920 1.00 0.00 C ATOM 606 C ASP A 42 9.776 2.030 -5.272 1.00 0.00 C ATOM 607 O ASP A 42 9.273 1.401 -6.203 1.00 0.00 O ATOM 608 CB ASP A 42 9.864 4.436 -5.907 1.00 0.00 C ATOM 609 CG ASP A 42 9.042 5.703 -6.025 1.00 0.00 C ATOM 610 OD1 ASP A 42 9.162 6.584 -5.148 1.00 0.00 O ATOM 611 OD2 ASP A 42 8.298 5.839 -7.018 1.00 0.00 O ATOM 0 H ASP A 42 10.137 4.670 -3.461 1.00 0.00 H new ATOM 0 HA ASP A 42 8.187 3.423 -4.995 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.875 4.694 -5.592 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.945 3.970 -6.889 1.00 0.00 H new ATOM 616 N TYR A 43 10.770 1.556 -4.538 1.00 0.00 N ATOM 617 CA TYR A 43 11.370 0.254 -4.809 1.00 0.00 C ATOM 618 C TYR A 43 10.701 -0.859 -4.005 1.00 0.00 C ATOM 619 O TYR A 43 10.813 -2.035 -4.345 1.00 0.00 O ATOM 620 CB TYR A 43 12.868 0.286 -4.497 1.00 0.00 C ATOM 621 CG TYR A 43 13.652 1.221 -5.388 1.00 0.00 C ATOM 622 CD1 TYR A 43 13.828 2.557 -5.047 1.00 0.00 C ATOM 623 CD2 TYR A 43 14.208 0.766 -6.575 1.00 0.00 C ATOM 624 CE1 TYR A 43 14.539 3.411 -5.868 1.00 0.00 C ATOM 625 CE2 TYR A 43 14.921 1.613 -7.398 1.00 0.00 C ATOM 626 CZ TYR A 43 15.081 2.934 -7.042 1.00 0.00 C ATOM 627 OH TYR A 43 15.789 3.781 -7.868 1.00 0.00 O ATOM 0 H TYR A 43 11.181 2.053 -3.748 1.00 0.00 H new ATOM 0 HA TYR A 43 11.220 0.041 -5.867 1.00 0.00 H new ATOM 0 HB2 TYR A 43 13.008 0.585 -3.458 1.00 0.00 H new ATOM 0 HB3 TYR A 43 13.273 -0.721 -4.596 1.00 0.00 H new ATOM 0 HD1 TYR A 43 13.403 2.933 -4.128 1.00 0.00 H new ATOM 0 HD2 TYR A 43 14.081 -0.268 -6.859 1.00 0.00 H new ATOM 0 HE1 TYR A 43 14.669 4.447 -5.591 1.00 0.00 H new ATOM 0 HE2 TYR A 43 15.351 1.242 -8.317 1.00 0.00 H new ATOM 0 HH TYR A 43 16.104 3.285 -8.653 1.00 0.00 H new ATOM 637 N TYR A 44 10.019 -0.493 -2.927 1.00 0.00 N ATOM 638 CA TYR A 44 9.481 -1.488 -2.004 1.00 0.00 C ATOM 639 C TYR A 44 7.965 -1.534 -2.039 1.00 0.00 C ATOM 640 O TYR A 44 7.352 -2.462 -1.498 1.00 0.00 O ATOM 641 CB TYR A 44 9.971 -1.207 -0.586 1.00 0.00 C ATOM 642 CG TYR A 44 11.475 -1.211 -0.489 1.00 0.00 C ATOM 643 CD1 TYR A 44 12.204 -0.077 -0.803 1.00 0.00 C ATOM 644 CD2 TYR A 44 12.164 -2.353 -0.118 1.00 0.00 C ATOM 645 CE1 TYR A 44 13.577 -0.077 -0.754 1.00 0.00 C ATOM 646 CE2 TYR A 44 13.541 -2.362 -0.058 1.00 0.00 C ATOM 647 CZ TYR A 44 14.246 -1.223 -0.376 1.00 0.00 C ATOM 648 OH TYR A 44 15.623 -1.239 -0.337 1.00 0.00 O ATOM 0 H TYR A 44 9.826 0.475 -2.671 1.00 0.00 H new ATOM 0 HA TYR A 44 9.843 -2.465 -2.324 1.00 0.00 H new ATOM 0 HB2 TYR A 44 9.591 -0.240 -0.258 1.00 0.00 H new ATOM 0 HB3 TYR A 44 9.563 -1.957 0.092 1.00 0.00 H new ATOM 0 HD1 TYR A 44 11.684 0.824 -1.092 1.00 0.00 H new ATOM 0 HD2 TYR A 44 11.615 -3.250 0.128 1.00 0.00 H new ATOM 0 HE1 TYR A 44 14.130 0.815 -1.010 1.00 0.00 H new ATOM 0 HE2 TYR A 44 14.065 -3.259 0.237 1.00 0.00 H new ATOM 0 HH TYR A 44 15.932 -2.123 -0.049 1.00 0.00 H new ATOM 658 N TYR A 45 7.363 -0.537 -2.656 1.00 0.00 N ATOM 659 CA TYR A 45 5.914 -0.526 -2.810 1.00 0.00 C ATOM 660 C TYR A 45 5.529 -0.723 -4.271 1.00 0.00 C ATOM 661 O TYR A 45 6.307 -0.425 -5.176 1.00 0.00 O ATOM 662 CB TYR A 45 5.305 0.774 -2.259 1.00 0.00 C ATOM 663 CG TYR A 45 5.049 1.870 -3.285 1.00 0.00 C ATOM 664 CD1 TYR A 45 3.844 1.931 -3.978 1.00 0.00 C ATOM 665 CD2 TYR A 45 5.999 2.849 -3.544 1.00 0.00 C ATOM 666 CE1 TYR A 45 3.598 2.930 -4.900 1.00 0.00 C ATOM 667 CE2 TYR A 45 5.760 3.853 -4.465 1.00 0.00 C ATOM 668 CZ TYR A 45 4.559 3.887 -5.140 1.00 0.00 C ATOM 669 OH TYR A 45 4.318 4.885 -6.057 1.00 0.00 O ATOM 0 H TYR A 45 7.844 0.269 -3.056 1.00 0.00 H new ATOM 0 HA TYR A 45 5.509 -1.356 -2.231 1.00 0.00 H new ATOM 0 HB2 TYR A 45 4.362 0.533 -1.769 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.971 1.169 -1.491 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.087 1.184 -3.792 1.00 0.00 H new ATOM 0 HD2 TYR A 45 6.941 2.826 -3.017 1.00 0.00 H new ATOM 0 HE1 TYR A 45 2.657 2.960 -5.430 1.00 0.00 H new ATOM 0 HE2 TYR A 45 6.511 4.606 -4.654 1.00 0.00 H new ATOM 0 HH TYR A 45 5.096 5.479 -6.107 1.00 0.00 H new ATOM 679 N GLN A 46 4.329 -1.231 -4.487 1.00 0.00 N ATOM 680 CA GLN A 46 3.811 -1.437 -5.829 1.00 0.00 C ATOM 681 C GLN A 46 2.340 -1.053 -5.883 1.00 0.00 C ATOM 682 O GLN A 46 1.593 -1.298 -4.934 1.00 0.00 O ATOM 683 CB GLN A 46 3.992 -2.900 -6.245 1.00 0.00 C ATOM 684 CG GLN A 46 3.531 -3.213 -7.662 1.00 0.00 C ATOM 685 CD GLN A 46 4.375 -2.540 -8.732 1.00 0.00 C ATOM 686 OE1 GLN A 46 4.920 -1.453 -8.533 1.00 0.00 O ATOM 687 NE2 GLN A 46 4.497 -3.189 -9.877 1.00 0.00 N ATOM 0 H GLN A 46 3.689 -1.511 -3.743 1.00 0.00 H new ATOM 0 HA GLN A 46 4.365 -0.805 -6.523 1.00 0.00 H new ATOM 0 HB2 GLN A 46 5.046 -3.164 -6.152 1.00 0.00 H new ATOM 0 HB3 GLN A 46 3.442 -3.534 -5.549 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.556 -4.292 -7.815 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.494 -2.899 -7.777 1.00 0.00 H new ATOM 0 HE21 GLN A 46 4.031 -4.087 -10.006 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.057 -2.792 -10.631 1.00 0.00 H new