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 13 CYS SG : rot 134:sc= 1.25 USER MOD Set 1.2: A 16 CYS SG : rot 125:sc= -2! USER MOD Set 1.3: A 29 HIS : no HE2:sc= -1.8 K(o=-2,f=-4.2!) USER MOD Set 1.4: A 32 ASN : amide:sc= 0.292 X(o=-2,f=-1.9) USER MOD Set 1.5: A 33 THR OG1 : rot 111:sc= 0.273 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0219 USER MOD Single : A 22 THR OG1 : rot -170:sc= -0.169 USER MOD Single : A 23 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0567) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0.257 K(o=0.26,f=-6.4!) USER MOD Single : A 35 LYS NZ :NH3+ 140:sc= -1.88! (180deg=-4.47!) USER MOD Single : A 37 ASN : amide:sc= -0.0832 K(o=-0.083,f=-1.3!) 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 -113:sc= 0.687 USER MOD Single : A 46 GLN : amide:sc= -0.695 K(o=-0.7,f=0) USER MOD ----------------------------------------------------------------- ATOM 56 N VAL A 10 -4.673 0.238 -4.957 1.00 0.00 N ATOM 57 CA VAL A 10 -4.032 -0.315 -3.778 1.00 0.00 C ATOM 58 C VAL A 10 -2.537 -0.447 -4.007 1.00 0.00 C ATOM 59 O VAL A 10 -2.091 -0.579 -5.155 1.00 0.00 O ATOM 60 CB VAL A 10 -4.612 -1.694 -3.380 1.00 0.00 C ATOM 61 CG1 VAL A 10 -6.098 -1.597 -3.083 1.00 0.00 C ATOM 62 CG2 VAL A 10 -4.355 -2.729 -4.461 1.00 0.00 C ATOM 0 HA VAL A 10 -4.227 0.377 -2.959 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.102 -2.015 -2.472 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -6.479 -2.580 -2.806 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -6.260 -0.900 -2.260 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.624 -1.241 -3.969 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.773 -3.687 -4.154 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.826 -2.409 -5.391 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.281 -2.835 -4.616 1.00 0.00 H new ATOM 72 N TYR A 11 -1.779 -0.385 -2.911 1.00 0.00 N ATOM 73 CA TYR A 11 -0.332 -0.562 -2.938 1.00 0.00 C ATOM 74 C TYR A 11 0.056 -1.557 -1.851 1.00 0.00 C ATOM 75 O TYR A 11 -0.316 -1.363 -0.697 1.00 0.00 O ATOM 76 CB TYR A 11 0.390 0.766 -2.668 1.00 0.00 C ATOM 77 CG TYR A 11 -0.371 1.999 -3.102 1.00 0.00 C ATOM 78 CD1 TYR A 11 -0.301 2.465 -4.407 1.00 0.00 C ATOM 79 CD2 TYR A 11 -1.156 2.699 -2.194 1.00 0.00 C ATOM 80 CE1 TYR A 11 -0.997 3.594 -4.797 1.00 0.00 C ATOM 81 CE2 TYR A 11 -1.853 3.827 -2.576 1.00 0.00 C ATOM 82 CZ TYR A 11 -1.771 4.270 -3.876 1.00 0.00 C ATOM 83 OH TYR A 11 -2.466 5.395 -4.261 1.00 0.00 O ATOM 0 H TYR A 11 -2.155 -0.210 -1.979 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.041 -0.924 -3.924 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.597 0.841 -1.600 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.353 0.751 -3.179 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.306 1.938 -5.128 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.222 2.355 -1.173 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.935 3.945 -5.817 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.460 4.359 -1.858 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.962 5.751 -3.495 1.00 0.00 H new ATOM 93 N GLN A 12 0.777 -2.622 -2.192 1.00 0.00 N ATOM 94 CA GLN A 12 1.190 -3.572 -1.170 1.00 0.00 C ATOM 95 C GLN A 12 2.694 -3.531 -0.980 1.00 0.00 C ATOM 96 O GLN A 12 3.457 -3.441 -1.945 1.00 0.00 O ATOM 97 CB GLN A 12 0.720 -5.001 -1.491 1.00 0.00 C ATOM 98 CG GLN A 12 1.463 -5.686 -2.628 1.00 0.00 C ATOM 99 CD GLN A 12 0.896 -7.055 -2.954 1.00 0.00 C ATOM 100 OE1 GLN A 12 -0.296 -7.311 -2.770 1.00 0.00 O ATOM 101 NE2 GLN A 12 1.745 -7.949 -3.435 1.00 0.00 N ATOM 0 H GLN A 12 1.079 -2.843 -3.141 1.00 0.00 H new ATOM 0 HA GLN A 12 0.712 -3.276 -0.236 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.821 -5.610 -0.593 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.341 -4.971 -1.738 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.418 -5.057 -3.517 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.515 -5.787 -2.361 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.724 -7.699 -3.573 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.420 -8.888 -3.667 1.00 0.00 H new ATOM 110 N CYS A 13 3.110 -3.557 0.275 1.00 0.00 N ATOM 111 CA CYS A 13 4.516 -3.604 0.606 1.00 0.00 C ATOM 112 C CYS A 13 5.070 -4.954 0.144 1.00 0.00 C ATOM 113 O CYS A 13 4.432 -5.990 0.345 1.00 0.00 O ATOM 114 CB CYS A 13 4.696 -3.413 2.121 1.00 0.00 C ATOM 115 SG CYS A 13 4.320 -4.894 3.090 1.00 0.00 S ATOM 0 H CYS A 13 2.487 -3.546 1.082 1.00 0.00 H new ATOM 0 HA CYS A 13 5.061 -2.804 0.105 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.724 -3.110 2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.053 -2.598 2.455 1.00 0.00 H new ATOM 0 HG CYS A 13 5.259 -5.089 3.967 1.00 0.00 H new ATOM 120 N LEU A 14 6.241 -4.950 -0.482 1.00 0.00 N ATOM 121 CA LEU A 14 6.809 -6.175 -1.046 1.00 0.00 C ATOM 122 C LEU A 14 7.322 -7.109 0.043 1.00 0.00 C ATOM 123 O LEU A 14 7.925 -8.144 -0.241 1.00 0.00 O ATOM 124 CB LEU A 14 7.938 -5.841 -2.020 1.00 0.00 C ATOM 125 CG LEU A 14 7.512 -5.072 -3.270 1.00 0.00 C ATOM 126 CD1 LEU A 14 8.702 -4.841 -4.182 1.00 0.00 C ATOM 127 CD2 LEU A 14 6.417 -5.824 -4.008 1.00 0.00 C ATOM 0 H LEU A 14 6.816 -4.118 -0.613 1.00 0.00 H new ATOM 0 HA LEU A 14 6.011 -6.689 -1.583 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.691 -5.256 -1.492 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.416 -6.770 -2.330 1.00 0.00 H new ATOM 0 HG LEU A 14 7.119 -4.103 -2.962 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.381 -4.292 -5.067 1.00 0.00 H new ATOM 0 HD12 LEU A 14 9.460 -4.264 -3.652 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.122 -5.801 -4.483 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.125 -5.263 -4.896 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.786 -6.806 -4.304 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.553 -5.944 -3.354 1.00 0.00 H new ATOM 139 N ARG A 15 7.076 -6.750 1.288 1.00 0.00 N ATOM 140 CA ARG A 15 7.515 -7.554 2.411 1.00 0.00 C ATOM 141 C ARG A 15 6.382 -8.420 2.958 1.00 0.00 C ATOM 142 O ARG A 15 6.487 -9.644 2.986 1.00 0.00 O ATOM 143 CB ARG A 15 8.075 -6.656 3.516 1.00 0.00 C ATOM 144 CG ARG A 15 8.126 -7.332 4.872 1.00 0.00 C ATOM 145 CD ARG A 15 9.082 -8.513 4.869 1.00 0.00 C ATOM 146 NE ARG A 15 8.977 -9.311 6.085 1.00 0.00 N ATOM 147 CZ ARG A 15 8.693 -10.612 6.090 1.00 0.00 C ATOM 148 NH1 ARG A 15 8.406 -11.231 4.948 1.00 0.00 N ATOM 149 NH2 ARG A 15 8.679 -11.290 7.232 1.00 0.00 N ATOM 0 H ARG A 15 6.572 -5.902 1.548 1.00 0.00 H new ATOM 0 HA ARG A 15 8.302 -8.220 2.057 1.00 0.00 H new ATOM 0 HB2 ARG A 15 9.080 -6.336 3.240 1.00 0.00 H new ATOM 0 HB3 ARG A 15 7.463 -5.757 3.589 1.00 0.00 H new ATOM 0 HG2 ARG A 15 8.439 -6.611 5.628 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.128 -7.671 5.149 1.00 0.00 H new ATOM 0 HD2 ARG A 15 8.875 -9.143 4.004 1.00 0.00 H new ATOM 0 HD3 ARG A 15 10.104 -8.150 4.762 1.00 0.00 H new ATOM 0 HE ARG A 15 9.129 -8.847 6.981 1.00 0.00 H new ATOM 0 HH11 ARG A 15 8.404 -10.709 4.072 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.188 -12.227 4.949 1.00 0.00 H new ATOM 0 HH21 ARG A 15 8.886 -10.814 8.110 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.461 -12.286 7.231 1.00 0.00 H new ATOM 163 N CYS A 16 5.300 -7.786 3.389 1.00 0.00 N ATOM 164 CA CYS A 16 4.232 -8.504 4.071 1.00 0.00 C ATOM 165 C CYS A 16 3.054 -8.736 3.132 1.00 0.00 C ATOM 166 O CYS A 16 2.126 -9.479 3.450 1.00 0.00 O ATOM 167 CB CYS A 16 3.759 -7.719 5.300 1.00 0.00 C ATOM 168 SG CYS A 16 5.062 -6.793 6.150 1.00 0.00 S ATOM 0 H CYS A 16 5.139 -6.785 3.280 1.00 0.00 H new ATOM 0 HA CYS A 16 4.626 -9.469 4.391 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.979 -7.023 4.992 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.305 -8.414 6.006 1.00 0.00 H new ATOM 0 HG CYS A 16 4.722 -5.541 6.232 1.00 0.00 H new ATOM 173 N GLY A 17 3.098 -8.085 1.974 1.00 0.00 N ATOM 174 CA GLY A 17 2.006 -8.183 1.031 1.00 0.00 C ATOM 175 C GLY A 17 0.806 -7.374 1.470 1.00 0.00 C ATOM 176 O GLY A 17 -0.294 -7.546 0.947 1.00 0.00 O ATOM 0 H GLY A 17 3.872 -7.492 1.674 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.339 -7.836 0.053 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.717 -9.228 0.917 1.00 0.00 H new ATOM 180 N LEU A 18 1.016 -6.486 2.439 1.00 0.00 N ATOM 181 CA LEU A 18 -0.075 -5.672 2.974 1.00 0.00 C ATOM 182 C LEU A 18 -0.483 -4.576 1.995 1.00 0.00 C ATOM 183 O LEU A 18 0.341 -3.748 1.609 1.00 0.00 O ATOM 184 CB LEU A 18 0.326 -5.049 4.311 1.00 0.00 C ATOM 185 CG LEU A 18 0.592 -6.050 5.434 1.00 0.00 C ATOM 186 CD1 LEU A 18 0.910 -5.324 6.731 1.00 0.00 C ATOM 187 CD2 LEU A 18 -0.604 -6.974 5.617 1.00 0.00 C ATOM 0 H LEU A 18 1.925 -6.312 2.868 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.930 -6.330 3.128 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.223 -4.448 4.160 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.464 -4.369 4.630 1.00 0.00 H new ATOM 0 HG LEU A 18 1.456 -6.655 5.160 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.097 -6.053 7.520 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.796 -4.704 6.593 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.066 -4.694 7.012 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.398 -7.681 6.421 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.485 -6.384 5.870 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.787 -7.520 4.692 1.00 0.00 H new ATOM 199 N THR A 19 -1.759 -4.568 1.616 1.00 0.00 N ATOM 200 CA THR A 19 -2.277 -3.595 0.662 1.00 0.00 C ATOM 201 C THR A 19 -2.893 -2.393 1.368 1.00 0.00 C ATOM 202 O THR A 19 -3.600 -2.537 2.366 1.00 0.00 O ATOM 203 CB THR A 19 -3.344 -4.212 -0.269 1.00 0.00 C ATOM 204 OG1 THR A 19 -4.195 -5.102 0.471 1.00 0.00 O ATOM 205 CG2 THR A 19 -2.710 -4.952 -1.435 1.00 0.00 C ATOM 0 H THR A 19 -2.456 -5.230 1.959 1.00 0.00 H new ATOM 0 HA THR A 19 -1.422 -3.274 0.067 1.00 0.00 H new ATOM 0 HB THR A 19 -3.940 -3.394 -0.674 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.868 -5.485 -0.129 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.492 -5.372 -2.068 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.104 -4.260 -2.019 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.079 -5.756 -1.056 1.00 0.00 H new ATOM 213 N PHE A 20 -2.612 -1.211 0.848 1.00 0.00 N ATOM 214 CA PHE A 20 -3.211 0.014 1.351 1.00 0.00 C ATOM 215 C PHE A 20 -3.902 0.738 0.210 1.00 0.00 C ATOM 216 O PHE A 20 -3.486 0.623 -0.940 1.00 0.00 O ATOM 217 CB PHE A 20 -2.141 0.919 1.963 1.00 0.00 C ATOM 218 CG PHE A 20 -1.189 0.181 2.850 1.00 0.00 C ATOM 219 CD1 PHE A 20 -1.485 -0.041 4.183 1.00 0.00 C ATOM 220 CD2 PHE A 20 -0.002 -0.306 2.340 1.00 0.00 C ATOM 221 CE1 PHE A 20 -0.609 -0.735 4.990 1.00 0.00 C ATOM 222 CE2 PHE A 20 0.878 -0.997 3.138 1.00 0.00 C ATOM 223 CZ PHE A 20 0.574 -1.216 4.467 1.00 0.00 C ATOM 0 H PHE A 20 -1.967 -1.073 0.070 1.00 0.00 H new ATOM 0 HA PHE A 20 -3.938 -0.236 2.124 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.582 1.404 1.163 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.626 1.709 2.537 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.411 0.333 4.595 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.238 -0.142 1.300 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.848 -0.902 6.030 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.805 -1.368 2.727 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.261 -1.763 5.096 1.00 0.00 H new ATOM 233 N ARG A 21 -4.958 1.465 0.528 1.00 0.00 N ATOM 234 CA ARG A 21 -5.708 2.206 -0.477 1.00 0.00 C ATOM 235 C ARG A 21 -5.373 3.687 -0.384 1.00 0.00 C ATOM 236 O ARG A 21 -5.657 4.470 -1.294 1.00 0.00 O ATOM 237 CB ARG A 21 -7.209 1.979 -0.289 1.00 0.00 C ATOM 238 CG ARG A 21 -7.614 0.523 -0.442 1.00 0.00 C ATOM 239 CD ARG A 21 -9.109 0.333 -0.261 1.00 0.00 C ATOM 240 NE ARG A 21 -9.549 0.602 1.107 1.00 0.00 N ATOM 241 CZ ARG A 21 -10.821 0.549 1.494 1.00 0.00 C ATOM 242 NH1 ARG A 21 -11.771 0.297 0.605 1.00 0.00 N ATOM 243 NH2 ARG A 21 -11.139 0.758 2.761 1.00 0.00 N ATOM 0 H ARG A 21 -5.319 1.560 1.477 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.429 1.847 -1.468 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -7.503 2.330 0.700 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.755 2.580 -1.016 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.319 0.165 -1.428 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.079 -0.082 0.290 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.641 0.993 -0.946 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.377 -0.689 -0.530 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.843 0.843 1.802 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -11.526 0.144 -0.373 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.747 0.256 0.899 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -10.408 0.960 3.443 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -12.115 0.717 3.055 1.00 0.00 H new ATOM 257 N THR A 22 -4.775 4.059 0.735 1.00 0.00 N ATOM 258 CA THR A 22 -4.306 5.412 0.951 1.00 0.00 C ATOM 259 C THR A 22 -2.784 5.425 1.020 1.00 0.00 C ATOM 260 O THR A 22 -2.167 4.553 1.637 1.00 0.00 O ATOM 261 CB THR A 22 -4.894 6.000 2.249 1.00 0.00 C ATOM 262 OG1 THR A 22 -4.773 5.055 3.319 1.00 0.00 O ATOM 263 CG2 THR A 22 -6.355 6.375 2.061 1.00 0.00 C ATOM 0 H THR A 22 -4.602 3.429 1.518 1.00 0.00 H new ATOM 0 HA THR A 22 -4.638 6.028 0.115 1.00 0.00 H new ATOM 0 HB THR A 22 -4.332 6.901 2.497 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.286 5.370 4.093 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.747 6.787 2.991 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.441 7.119 1.269 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.926 5.488 1.788 1.00 0.00 H new ATOM 271 N LYS A 23 -2.186 6.415 0.369 1.00 0.00 N ATOM 272 CA LYS A 23 -0.739 6.513 0.268 1.00 0.00 C ATOM 273 C LYS A 23 -0.112 6.753 1.640 1.00 0.00 C ATOM 274 O LYS A 23 1.032 6.368 1.881 1.00 0.00 O ATOM 275 CB LYS A 23 -0.364 7.642 -0.696 1.00 0.00 C ATOM 276 CG LYS A 23 1.102 7.656 -1.108 1.00 0.00 C ATOM 277 CD LYS A 23 1.494 6.373 -1.823 1.00 0.00 C ATOM 278 CE LYS A 23 2.915 6.436 -2.364 1.00 0.00 C ATOM 279 NZ LYS A 23 3.036 7.369 -3.517 1.00 0.00 N ATOM 0 H LYS A 23 -2.689 7.168 -0.101 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.351 5.570 -0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.980 7.558 -1.592 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.607 8.597 -0.230 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.289 8.509 -1.761 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.728 7.787 -0.225 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.404 5.532 -1.135 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.801 6.189 -2.644 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.591 6.753 -1.570 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.230 5.439 -2.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.977 7.268 -3.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.306 7.145 -4.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.910 8.347 -3.187 1.00 0.00 H new ATOM 293 N LYS A 24 -0.874 7.371 2.537 1.00 0.00 N ATOM 294 CA LYS A 24 -0.394 7.668 3.883 1.00 0.00 C ATOM 295 C LYS A 24 -0.103 6.382 4.652 1.00 0.00 C ATOM 296 O LYS A 24 0.936 6.259 5.299 1.00 0.00 O ATOM 297 CB LYS A 24 -1.417 8.512 4.649 1.00 0.00 C ATOM 298 CG LYS A 24 -1.764 9.819 3.957 1.00 0.00 C ATOM 299 CD LYS A 24 -2.673 10.693 4.807 1.00 0.00 C ATOM 300 CE LYS A 24 -1.984 11.139 6.086 1.00 0.00 C ATOM 301 NZ LYS A 24 -2.788 12.145 6.829 1.00 0.00 N ATOM 0 H LYS A 24 -1.830 7.677 2.355 1.00 0.00 H new ATOM 0 HA LYS A 24 0.531 8.236 3.789 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.328 7.929 4.785 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.026 8.729 5.643 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.847 10.363 3.730 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.252 9.607 3.006 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.978 11.568 4.233 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.580 10.142 5.055 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.807 10.273 6.724 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.009 11.561 5.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.283 12.423 7.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.935 12.983 6.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.709 11.734 7.083 1.00 0.00 H new ATOM 315 N GLN A 25 -1.016 5.419 4.559 1.00 0.00 N ATOM 316 CA GLN A 25 -0.866 4.152 5.261 1.00 0.00 C ATOM 317 C GLN A 25 0.304 3.358 4.701 1.00 0.00 C ATOM 318 O GLN A 25 0.991 2.646 5.440 1.00 0.00 O ATOM 319 CB GLN A 25 -2.155 3.331 5.175 1.00 0.00 C ATOM 320 CG GLN A 25 -3.321 3.963 5.911 1.00 0.00 C ATOM 321 CD GLN A 25 -3.017 4.205 7.375 1.00 0.00 C ATOM 322 OE1 GLN A 25 -2.503 5.257 7.746 1.00 0.00 O ATOM 323 NE2 GLN A 25 -3.329 3.233 8.215 1.00 0.00 N ATOM 0 H GLN A 25 -1.868 5.494 4.003 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.663 4.370 6.309 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.424 3.200 4.127 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.972 2.337 5.584 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.578 4.909 5.435 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -4.194 3.316 5.826 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.755 2.374 7.866 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.144 3.342 9.212 1.00 0.00 H new ATOM 332 N LEU A 26 0.527 3.494 3.397 1.00 0.00 N ATOM 333 CA LEU A 26 1.647 2.841 2.740 1.00 0.00 C ATOM 334 C LEU A 26 2.959 3.375 3.296 1.00 0.00 C ATOM 335 O LEU A 26 3.816 2.609 3.735 1.00 0.00 O ATOM 336 CB LEU A 26 1.593 3.083 1.230 1.00 0.00 C ATOM 337 CG LEU A 26 2.774 2.513 0.444 1.00 0.00 C ATOM 338 CD1 LEU A 26 2.711 0.995 0.406 1.00 0.00 C ATOM 339 CD2 LEU A 26 2.810 3.090 -0.958 1.00 0.00 C ATOM 0 H LEU A 26 -0.057 4.053 2.775 1.00 0.00 H new ATOM 0 HA LEU A 26 1.584 1.769 2.929 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.672 2.649 0.840 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.540 4.157 1.050 1.00 0.00 H new ATOM 0 HG LEU A 26 3.695 2.799 0.952 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.560 0.610 -0.158 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.743 0.604 1.423 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.784 0.681 -0.074 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.657 2.672 -1.502 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.886 2.839 -1.478 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.913 4.174 -0.903 1.00 0.00 H new ATOM 351 N ILE A 27 3.090 4.697 3.302 1.00 0.00 N ATOM 352 CA ILE A 27 4.299 5.349 3.786 1.00 0.00 C ATOM 353 C ILE A 27 4.534 5.021 5.255 1.00 0.00 C ATOM 354 O ILE A 27 5.647 4.684 5.652 1.00 0.00 O ATOM 355 CB ILE A 27 4.226 6.881 3.596 1.00 0.00 C ATOM 356 CG1 ILE A 27 4.046 7.220 2.113 1.00 0.00 C ATOM 357 CG2 ILE A 27 5.479 7.552 4.149 1.00 0.00 C ATOM 358 CD1 ILE A 27 3.857 8.696 1.840 1.00 0.00 C ATOM 0 H ILE A 27 2.369 5.340 2.975 1.00 0.00 H new ATOM 0 HA ILE A 27 5.135 4.970 3.198 1.00 0.00 H new ATOM 0 HB ILE A 27 3.366 7.259 4.149 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.917 6.867 1.561 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.183 6.676 1.728 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.408 8.630 4.005 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.570 7.333 5.213 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.356 7.173 3.624 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.736 8.855 0.768 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.969 9.052 2.362 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.730 9.246 2.193 1.00 0.00 H new ATOM 370 N ARG A 28 3.472 5.096 6.054 1.00 0.00 N ATOM 371 CA ARG A 28 3.563 4.804 7.480 1.00 0.00 C ATOM 372 C ARG A 28 4.138 3.414 7.732 1.00 0.00 C ATOM 373 O ARG A 28 4.995 3.240 8.596 1.00 0.00 O ATOM 374 CB ARG A 28 2.188 4.932 8.141 1.00 0.00 C ATOM 375 CG ARG A 28 1.748 6.372 8.346 1.00 0.00 C ATOM 376 CD ARG A 28 0.334 6.460 8.897 1.00 0.00 C ATOM 377 NE ARG A 28 0.007 7.823 9.314 1.00 0.00 N ATOM 378 CZ ARG A 28 -1.229 8.318 9.391 1.00 0.00 C ATOM 379 NH1 ARG A 28 -2.275 7.589 9.022 1.00 0.00 N ATOM 380 NH2 ARG A 28 -1.415 9.557 9.826 1.00 0.00 N ATOM 0 H ARG A 28 2.538 5.357 5.737 1.00 0.00 H new ATOM 0 HA ARG A 28 4.241 5.533 7.923 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.449 4.418 7.527 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.208 4.425 9.106 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.436 6.868 9.031 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.802 6.907 7.398 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.375 6.130 8.138 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.230 5.784 9.745 1.00 0.00 H new ATOM 0 HE ARG A 28 0.780 8.440 9.564 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.138 6.640 8.675 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.216 7.978 9.085 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.615 10.127 10.100 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.358 9.940 9.887 1.00 0.00 H new ATOM 394 N HIS A 29 3.688 2.437 6.961 1.00 0.00 N ATOM 395 CA HIS A 29 4.114 1.058 7.153 1.00 0.00 C ATOM 396 C HIS A 29 5.497 0.813 6.539 1.00 0.00 C ATOM 397 O HIS A 29 6.364 0.210 7.175 1.00 0.00 O ATOM 398 CB HIS A 29 3.069 0.112 6.554 1.00 0.00 C ATOM 399 CG HIS A 29 3.419 -1.342 6.646 1.00 0.00 C ATOM 400 ND1 HIS A 29 3.736 -1.994 7.818 1.00 0.00 N ATOM 401 CD2 HIS A 29 3.499 -2.273 5.666 1.00 0.00 C ATOM 402 CE1 HIS A 29 3.993 -3.277 7.514 1.00 0.00 C ATOM 403 NE2 HIS A 29 3.861 -3.493 6.220 1.00 0.00 N ATOM 0 H HIS A 29 3.027 2.572 6.196 1.00 0.00 H new ATOM 0 HA HIS A 29 4.198 0.862 8.222 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.117 0.276 7.060 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.922 0.371 5.506 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.769 -1.577 8.748 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.311 -2.094 4.618 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.271 -4.032 8.234 1.00 0.00 H new ATOM 411 N LEU A 30 5.691 1.279 5.307 1.00 0.00 N ATOM 412 CA LEU A 30 6.990 1.222 4.639 1.00 0.00 C ATOM 413 C LEU A 30 8.108 1.828 5.492 1.00 0.00 C ATOM 414 O LEU A 30 9.194 1.261 5.587 1.00 0.00 O ATOM 415 CB LEU A 30 6.911 1.922 3.276 1.00 0.00 C ATOM 416 CG LEU A 30 6.536 1.018 2.086 1.00 0.00 C ATOM 417 CD1 LEU A 30 7.728 0.175 1.660 1.00 0.00 C ATOM 418 CD2 LEU A 30 5.362 0.113 2.430 1.00 0.00 C ATOM 0 H LEU A 30 4.955 1.706 4.745 1.00 0.00 H new ATOM 0 HA LEU A 30 7.238 0.171 4.491 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.179 2.727 3.343 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.876 2.385 3.068 1.00 0.00 H new ATOM 0 HG LEU A 30 6.242 1.665 1.260 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.444 -0.457 0.818 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.548 0.829 1.363 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.047 -0.451 2.493 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.121 -0.513 1.571 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.627 -0.520 3.277 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.496 0.723 2.689 1.00 0.00 H new ATOM 430 N VAL A 31 7.842 2.962 6.121 1.00 0.00 N ATOM 431 CA VAL A 31 8.848 3.620 6.950 1.00 0.00 C ATOM 432 C VAL A 31 9.012 2.916 8.298 1.00 0.00 C ATOM 433 O VAL A 31 10.132 2.740 8.785 1.00 0.00 O ATOM 434 CB VAL A 31 8.504 5.108 7.187 1.00 0.00 C ATOM 435 CG1 VAL A 31 9.502 5.756 8.134 1.00 0.00 C ATOM 436 CG2 VAL A 31 8.466 5.864 5.869 1.00 0.00 C ATOM 0 H VAL A 31 6.945 3.446 6.076 1.00 0.00 H new ATOM 0 HA VAL A 31 9.789 3.559 6.404 1.00 0.00 H new ATOM 0 HB VAL A 31 7.517 5.153 7.647 1.00 0.00 H new ATOM 0 HG11 VAL A 31 9.236 6.802 8.283 1.00 0.00 H new ATOM 0 HG12 VAL A 31 9.484 5.237 9.092 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.503 5.693 7.706 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.222 6.910 6.056 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.440 5.800 5.384 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.708 5.425 5.220 1.00 0.00 H new ATOM 446 N ASN A 32 7.900 2.499 8.886 1.00 0.00 N ATOM 447 CA ASN A 32 7.911 1.929 10.232 1.00 0.00 C ATOM 448 C ASN A 32 8.452 0.501 10.250 1.00 0.00 C ATOM 449 O ASN A 32 9.432 0.213 10.936 1.00 0.00 O ATOM 450 CB ASN A 32 6.503 1.981 10.840 1.00 0.00 C ATOM 451 CG ASN A 32 6.413 1.300 12.192 1.00 0.00 C ATOM 452 OD1 ASN A 32 6.748 1.886 13.219 1.00 0.00 O ATOM 453 ND2 ASN A 32 5.923 0.072 12.209 1.00 0.00 N ATOM 0 H ASN A 32 6.977 2.543 8.455 1.00 0.00 H new ATOM 0 HA ASN A 32 8.586 2.533 10.838 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.197 3.022 10.943 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.800 1.508 10.154 1.00 0.00 H new ATOM 0 HD21 ASN A 32 5.812 -0.421 13.095 1.00 0.00 H new ATOM 0 HD22 ASN A 32 5.656 -0.383 11.336 1.00 0.00 H new ATOM 460 N THR A 33 7.834 -0.387 9.490 1.00 0.00 N ATOM 461 CA THR A 33 8.182 -1.797 9.558 1.00 0.00 C ATOM 462 C THR A 33 9.179 -2.196 8.468 1.00 0.00 C ATOM 463 O THR A 33 10.138 -2.923 8.738 1.00 0.00 O ATOM 464 CB THR A 33 6.917 -2.675 9.471 1.00 0.00 C ATOM 465 OG1 THR A 33 5.998 -2.288 10.505 1.00 0.00 O ATOM 466 CG2 THR A 33 7.257 -4.151 9.621 1.00 0.00 C ATOM 0 H THR A 33 7.095 -0.160 8.824 1.00 0.00 H new ATOM 0 HA THR A 33 8.664 -1.962 10.522 1.00 0.00 H new ATOM 0 HB THR A 33 6.464 -2.528 8.490 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.215 -1.857 10.103 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.344 -4.743 9.555 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.941 -4.449 8.827 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.729 -4.319 10.589 1.00 0.00 H new ATOM 474 N GLU A 34 8.979 -1.699 7.251 1.00 0.00 N ATOM 475 CA GLU A 34 9.838 -2.086 6.129 1.00 0.00 C ATOM 476 C GLU A 34 11.132 -1.269 6.136 1.00 0.00 C ATOM 477 O GLU A 34 12.015 -1.475 5.305 1.00 0.00 O ATOM 478 CB GLU A 34 9.125 -1.895 4.786 1.00 0.00 C ATOM 479 CG GLU A 34 7.605 -1.951 4.853 1.00 0.00 C ATOM 480 CD GLU A 34 7.045 -3.315 5.172 1.00 0.00 C ATOM 481 OE1 GLU A 34 6.818 -4.104 4.247 1.00 0.00 O ATOM 482 OE2 GLU A 34 6.714 -3.599 6.329 1.00 0.00 O ATOM 0 H GLU A 34 8.241 -1.036 7.015 1.00 0.00 H new ATOM 0 HA GLU A 34 10.074 -3.143 6.250 1.00 0.00 H new ATOM 0 HB2 GLU A 34 9.420 -0.933 4.368 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.472 -2.663 4.095 1.00 0.00 H new ATOM 0 HG2 GLU A 34 7.261 -1.245 5.608 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.199 -1.619 3.897 1.00 0.00 H new ATOM 489 N LYS A 35 11.203 -0.337 7.098 1.00 0.00 N ATOM 490 CA LYS A 35 12.359 0.544 7.332 1.00 0.00 C ATOM 491 C LYS A 35 12.873 1.209 6.051 1.00 0.00 C ATOM 492 O LYS A 35 14.079 1.332 5.839 1.00 0.00 O ATOM 493 CB LYS A 35 13.493 -0.197 8.067 1.00 0.00 C ATOM 494 CG LYS A 35 14.148 -1.324 7.281 1.00 0.00 C ATOM 495 CD LYS A 35 15.298 -1.974 8.042 1.00 0.00 C ATOM 496 CE LYS A 35 16.541 -1.089 8.103 1.00 0.00 C ATOM 497 NZ LYS A 35 16.372 0.084 9.000 1.00 0.00 N ATOM 0 H LYS A 35 10.439 -0.170 7.752 1.00 0.00 H new ATOM 0 HA LYS A 35 12.003 1.347 7.977 1.00 0.00 H new ATOM 0 HB2 LYS A 35 14.260 0.527 8.341 1.00 0.00 H new ATOM 0 HB3 LYS A 35 13.095 -0.607 8.996 1.00 0.00 H new ATOM 0 HG2 LYS A 35 13.400 -2.080 7.044 1.00 0.00 H new ATOM 0 HG3 LYS A 35 14.518 -0.934 6.333 1.00 0.00 H new ATOM 0 HD2 LYS A 35 14.972 -2.205 9.056 1.00 0.00 H new ATOM 0 HD3 LYS A 35 15.554 -2.920 7.566 1.00 0.00 H new ATOM 0 HE2 LYS A 35 17.388 -1.684 8.446 1.00 0.00 H new ATOM 0 HE3 LYS A 35 16.782 -0.740 7.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 17.250 0.241 9.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 16.158 0.928 8.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 15.590 -0.095 9.662 1.00 0.00 H new ATOM 511 N VAL A 36 11.952 1.669 5.219 1.00 0.00 N ATOM 512 CA VAL A 36 12.306 2.327 3.973 1.00 0.00 C ATOM 513 C VAL A 36 11.999 3.823 4.035 1.00 0.00 C ATOM 514 O VAL A 36 10.939 4.227 4.512 1.00 0.00 O ATOM 515 CB VAL A 36 11.545 1.697 2.786 1.00 0.00 C ATOM 516 CG1 VAL A 36 11.818 2.458 1.506 1.00 0.00 C ATOM 517 CG2 VAL A 36 11.923 0.235 2.617 1.00 0.00 C ATOM 0 H VAL A 36 10.948 1.598 5.386 1.00 0.00 H new ATOM 0 HA VAL A 36 13.377 2.192 3.825 1.00 0.00 H new ATOM 0 HB VAL A 36 10.479 1.757 3.004 1.00 0.00 H new ATOM 0 HG11 VAL A 36 11.271 1.996 0.684 1.00 0.00 H new ATOM 0 HG12 VAL A 36 11.494 3.492 1.621 1.00 0.00 H new ATOM 0 HG13 VAL A 36 12.886 2.435 1.290 1.00 0.00 H new ATOM 0 HG21 VAL A 36 11.375 -0.188 1.775 1.00 0.00 H new ATOM 0 HG22 VAL A 36 12.994 0.155 2.429 1.00 0.00 H new ATOM 0 HG23 VAL A 36 11.672 -0.313 3.525 1.00 0.00 H new ATOM 527 N ASN A 37 12.943 4.637 3.573 1.00 0.00 N ATOM 528 CA ASN A 37 12.736 6.080 3.464 1.00 0.00 C ATOM 529 C ASN A 37 11.645 6.386 2.446 1.00 0.00 C ATOM 530 O ASN A 37 11.564 5.749 1.396 1.00 0.00 O ATOM 531 CB ASN A 37 14.038 6.775 3.049 1.00 0.00 C ATOM 532 CG ASN A 37 14.942 7.072 4.228 1.00 0.00 C ATOM 533 OD1 ASN A 37 14.471 7.330 5.333 1.00 0.00 O ATOM 534 ND2 ASN A 37 16.248 7.043 4.007 1.00 0.00 N ATOM 0 H ASN A 37 13.863 4.322 3.266 1.00 0.00 H new ATOM 0 HA ASN A 37 12.426 6.456 4.439 1.00 0.00 H new ATOM 0 HB2 ASN A 37 14.571 6.145 2.337 1.00 0.00 H new ATOM 0 HB3 ASN A 37 13.800 7.706 2.535 1.00 0.00 H new ATOM 0 HD21 ASN A 37 16.898 7.239 4.768 1.00 0.00 H new ATOM 0 HD22 ASN A 37 16.603 6.825 3.076 1.00 0.00 H new ATOM 541 N PRO A 38 10.796 7.389 2.749 1.00 0.00 N ATOM 542 CA PRO A 38 9.639 7.748 1.917 1.00 0.00 C ATOM 543 C PRO A 38 10.026 8.137 0.497 1.00 0.00 C ATOM 544 O PRO A 38 9.197 8.112 -0.409 1.00 0.00 O ATOM 545 CB PRO A 38 9.027 8.953 2.638 1.00 0.00 C ATOM 546 CG PRO A 38 9.537 8.871 4.032 1.00 0.00 C ATOM 547 CD PRO A 38 10.899 8.252 3.937 1.00 0.00 C ATOM 0 HA PRO A 38 8.959 6.903 1.807 1.00 0.00 H new ATOM 0 HB2 PRO A 38 9.324 9.888 2.164 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.938 8.915 2.614 1.00 0.00 H new ATOM 0 HG2 PRO A 38 9.589 9.860 4.488 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.876 8.267 4.654 1.00 0.00 H new ATOM 0 HD2 PRO A 38 11.677 9.007 3.820 1.00 0.00 H new ATOM 0 HD3 PRO A 38 11.144 7.678 4.831 1.00 0.00 H new ATOM 555 N LEU A 39 11.287 8.493 0.310 1.00 0.00 N ATOM 556 CA LEU A 39 11.786 8.893 -0.999 1.00 0.00 C ATOM 557 C LEU A 39 12.260 7.682 -1.799 1.00 0.00 C ATOM 558 O LEU A 39 12.739 7.820 -2.922 1.00 0.00 O ATOM 559 CB LEU A 39 12.932 9.906 -0.861 1.00 0.00 C ATOM 560 CG LEU A 39 12.550 11.288 -0.311 1.00 0.00 C ATOM 561 CD1 LEU A 39 11.362 11.862 -1.070 1.00 0.00 C ATOM 562 CD2 LEU A 39 12.260 11.225 1.182 1.00 0.00 C ATOM 0 H LEU A 39 11.988 8.514 1.051 1.00 0.00 H new ATOM 0 HA LEU A 39 10.962 9.364 -1.535 1.00 0.00 H new ATOM 0 HB2 LEU A 39 13.693 9.476 -0.210 1.00 0.00 H new ATOM 0 HB3 LEU A 39 13.390 10.041 -1.841 1.00 0.00 H new ATOM 0 HG LEU A 39 13.401 11.953 -0.457 1.00 0.00 H new ATOM 0 HD11 LEU A 39 11.109 12.841 -0.663 1.00 0.00 H new ATOM 0 HD12 LEU A 39 11.618 11.962 -2.125 1.00 0.00 H new ATOM 0 HD13 LEU A 39 10.507 11.194 -0.966 1.00 0.00 H new ATOM 0 HD21 LEU A 39 11.992 12.218 1.543 1.00 0.00 H new ATOM 0 HD22 LEU A 39 11.433 10.538 1.363 1.00 0.00 H new ATOM 0 HD23 LEU A 39 13.146 10.874 1.710 1.00 0.00 H new ATOM 574 N SER A 40 12.137 6.498 -1.217 1.00 0.00 N ATOM 575 CA SER A 40 12.593 5.281 -1.873 1.00 0.00 C ATOM 576 C SER A 40 11.569 4.155 -1.749 1.00 0.00 C ATOM 577 O SER A 40 11.825 3.032 -2.178 1.00 0.00 O ATOM 578 CB SER A 40 13.926 4.842 -1.267 1.00 0.00 C ATOM 579 OG SER A 40 14.878 5.891 -1.338 1.00 0.00 O ATOM 0 H SER A 40 11.726 6.354 -0.294 1.00 0.00 H new ATOM 0 HA SER A 40 12.721 5.497 -2.934 1.00 0.00 H new ATOM 0 HB2 SER A 40 13.779 4.547 -0.228 1.00 0.00 H new ATOM 0 HB3 SER A 40 14.302 3.967 -1.797 1.00 0.00 H new ATOM 0 HG SER A 40 15.724 5.592 -0.944 1.00 0.00 H new ATOM 585 N ILE A 41 10.404 4.465 -1.184 1.00 0.00 N ATOM 586 CA ILE A 41 9.370 3.455 -0.954 1.00 0.00 C ATOM 587 C ILE A 41 8.962 2.757 -2.245 1.00 0.00 C ATOM 588 O ILE A 41 8.610 1.581 -2.231 1.00 0.00 O ATOM 589 CB ILE A 41 8.103 4.058 -0.307 1.00 0.00 C ATOM 590 CG1 ILE A 41 7.614 5.276 -1.100 1.00 0.00 C ATOM 591 CG2 ILE A 41 8.363 4.426 1.143 1.00 0.00 C ATOM 592 CD1 ILE A 41 6.311 5.851 -0.589 1.00 0.00 C ATOM 0 H ILE A 41 10.152 5.404 -0.877 1.00 0.00 H new ATOM 0 HA ILE A 41 9.814 2.730 -0.272 1.00 0.00 H new ATOM 0 HB ILE A 41 7.317 3.303 -0.329 1.00 0.00 H new ATOM 0 HG12 ILE A 41 8.380 6.051 -1.068 1.00 0.00 H new ATOM 0 HG13 ILE A 41 7.491 4.992 -2.145 1.00 0.00 H new ATOM 0 HG21 ILE A 41 7.458 4.849 1.579 1.00 0.00 H new ATOM 0 HG22 ILE A 41 8.651 3.534 1.699 1.00 0.00 H new ATOM 0 HG23 ILE A 41 9.167 5.160 1.193 1.00 0.00 H new ATOM 0 HD11 ILE A 41 6.028 6.709 -1.199 1.00 0.00 H new ATOM 0 HD12 ILE A 41 5.531 5.092 -0.647 1.00 0.00 H new ATOM 0 HD13 ILE A 41 6.434 6.167 0.447 1.00 0.00 H new ATOM 604 N ASP A 42 9.058 3.482 -3.357 1.00 0.00 N ATOM 605 CA ASP A 42 8.521 3.041 -4.648 1.00 0.00 C ATOM 606 C ASP A 42 9.111 1.706 -5.106 1.00 0.00 C ATOM 607 O ASP A 42 8.508 0.998 -5.908 1.00 0.00 O ATOM 608 CB ASP A 42 8.771 4.118 -5.708 1.00 0.00 C ATOM 609 CG ASP A 42 7.917 3.932 -6.947 1.00 0.00 C ATOM 610 OD1 ASP A 42 6.700 4.217 -6.879 1.00 0.00 O ATOM 611 OD2 ASP A 42 8.460 3.528 -7.998 1.00 0.00 O ATOM 0 H ASP A 42 9.511 4.395 -3.391 1.00 0.00 H new ATOM 0 HA ASP A 42 7.450 2.887 -4.518 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.570 5.099 -5.277 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.823 4.104 -5.992 1.00 0.00 H new ATOM 616 N TYR A 43 10.279 1.361 -4.591 1.00 0.00 N ATOM 617 CA TYR A 43 10.955 0.133 -4.992 1.00 0.00 C ATOM 618 C TYR A 43 10.547 -1.041 -4.104 1.00 0.00 C ATOM 619 O TYR A 43 10.694 -2.201 -4.489 1.00 0.00 O ATOM 620 CB TYR A 43 12.471 0.319 -4.929 1.00 0.00 C ATOM 621 CG TYR A 43 12.965 1.532 -5.689 1.00 0.00 C ATOM 622 CD1 TYR A 43 13.099 1.505 -7.072 1.00 0.00 C ATOM 623 CD2 TYR A 43 13.294 2.706 -5.020 1.00 0.00 C ATOM 624 CE1 TYR A 43 13.545 2.614 -7.765 1.00 0.00 C ATOM 625 CE2 TYR A 43 13.741 3.817 -5.707 1.00 0.00 C ATOM 626 CZ TYR A 43 13.864 3.766 -7.078 1.00 0.00 C ATOM 627 OH TYR A 43 14.303 4.871 -7.764 1.00 0.00 O ATOM 0 H TYR A 43 10.781 1.912 -3.894 1.00 0.00 H new ATOM 0 HA TYR A 43 10.657 -0.090 -6.017 1.00 0.00 H new ATOM 0 HB2 TYR A 43 12.775 0.406 -3.886 1.00 0.00 H new ATOM 0 HB3 TYR A 43 12.955 -0.572 -5.329 1.00 0.00 H new ATOM 0 HD1 TYR A 43 12.851 0.604 -7.613 1.00 0.00 H new ATOM 0 HD2 TYR A 43 13.198 2.749 -3.945 1.00 0.00 H new ATOM 0 HE1 TYR A 43 13.643 2.579 -8.840 1.00 0.00 H new ATOM 0 HE2 TYR A 43 13.993 4.721 -5.172 1.00 0.00 H new ATOM 0 HH TYR A 43 14.483 5.598 -7.132 1.00 0.00 H new ATOM 637 N TYR A 44 10.039 -0.736 -2.915 1.00 0.00 N ATOM 638 CA TYR A 44 9.763 -1.766 -1.917 1.00 0.00 C ATOM 639 C TYR A 44 8.268 -1.974 -1.749 1.00 0.00 C ATOM 640 O TYR A 44 7.821 -2.715 -0.871 1.00 0.00 O ATOM 641 CB TYR A 44 10.403 -1.388 -0.584 1.00 0.00 C ATOM 642 CG TYR A 44 11.870 -1.063 -0.716 1.00 0.00 C ATOM 643 CD1 TYR A 44 12.275 0.199 -1.120 1.00 0.00 C ATOM 644 CD2 TYR A 44 12.848 -2.013 -0.453 1.00 0.00 C ATOM 645 CE1 TYR A 44 13.606 0.511 -1.263 1.00 0.00 C ATOM 646 CE2 TYR A 44 14.189 -1.708 -0.591 1.00 0.00 C ATOM 647 CZ TYR A 44 14.563 -0.443 -0.995 1.00 0.00 C ATOM 648 OH TYR A 44 15.896 -0.131 -1.131 1.00 0.00 O ATOM 0 H TYR A 44 9.810 0.213 -2.618 1.00 0.00 H new ATOM 0 HA TYR A 44 10.196 -2.705 -2.263 1.00 0.00 H new ATOM 0 HB2 TYR A 44 9.880 -0.528 -0.165 1.00 0.00 H new ATOM 0 HB3 TYR A 44 10.279 -2.210 0.121 1.00 0.00 H new ATOM 0 HD1 TYR A 44 11.530 0.953 -1.327 1.00 0.00 H new ATOM 0 HD2 TYR A 44 12.557 -3.004 -0.136 1.00 0.00 H new ATOM 0 HE1 TYR A 44 13.900 1.499 -1.584 1.00 0.00 H new ATOM 0 HE2 TYR A 44 14.940 -2.456 -0.384 1.00 0.00 H new ATOM 0 HH TYR A 44 16.440 -0.914 -0.903 1.00 0.00 H new ATOM 658 N TYR A 45 7.502 -1.300 -2.585 1.00 0.00 N ATOM 659 CA TYR A 45 6.070 -1.543 -2.659 1.00 0.00 C ATOM 660 C TYR A 45 5.663 -1.693 -4.118 1.00 0.00 C ATOM 661 O TYR A 45 6.247 -1.060 -4.996 1.00 0.00 O ATOM 662 CB TYR A 45 5.262 -0.416 -1.976 1.00 0.00 C ATOM 663 CG TYR A 45 4.993 0.805 -2.843 1.00 0.00 C ATOM 664 CD1 TYR A 45 3.951 0.823 -3.770 1.00 0.00 C ATOM 665 CD2 TYR A 45 5.782 1.937 -2.734 1.00 0.00 C ATOM 666 CE1 TYR A 45 3.717 1.933 -4.559 1.00 0.00 C ATOM 667 CE2 TYR A 45 5.550 3.050 -3.515 1.00 0.00 C ATOM 668 CZ TYR A 45 4.523 3.044 -4.426 1.00 0.00 C ATOM 669 OH TYR A 45 4.309 4.148 -5.216 1.00 0.00 O ATOM 0 H TYR A 45 7.844 -0.581 -3.222 1.00 0.00 H new ATOM 0 HA TYR A 45 5.845 -2.464 -2.121 1.00 0.00 H new ATOM 0 HB2 TYR A 45 4.307 -0.825 -1.645 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.798 -0.096 -1.083 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.317 -0.045 -3.873 1.00 0.00 H new ATOM 0 HD2 TYR A 45 6.595 1.949 -2.023 1.00 0.00 H new ATOM 0 HE1 TYR A 45 2.908 1.930 -5.275 1.00 0.00 H new ATOM 0 HE2 TYR A 45 6.175 3.924 -3.410 1.00 0.00 H new ATOM 0 HH TYR A 45 5.068 4.267 -5.825 1.00 0.00 H new ATOM 679 N GLN A 46 4.684 -2.540 -4.380 1.00 0.00 N ATOM 680 CA GLN A 46 4.149 -2.680 -5.724 1.00 0.00 C ATOM 681 C GLN A 46 2.693 -3.101 -5.660 1.00 0.00 C ATOM 682 O GLN A 46 2.331 -3.968 -4.872 1.00 0.00 O ATOM 683 CB GLN A 46 4.950 -3.688 -6.551 1.00 0.00 C ATOM 684 CG GLN A 46 4.549 -3.693 -8.018 1.00 0.00 C ATOM 685 CD GLN A 46 5.354 -4.659 -8.862 1.00 0.00 C ATOM 686 OE1 GLN A 46 5.615 -4.396 -10.030 1.00 0.00 O ATOM 687 NE2 GLN A 46 5.726 -5.796 -8.291 1.00 0.00 N ATOM 0 H GLN A 46 4.244 -3.140 -3.683 1.00 0.00 H new ATOM 0 HA GLN A 46 4.228 -1.711 -6.216 1.00 0.00 H new ATOM 0 HB2 GLN A 46 6.012 -3.456 -6.470 1.00 0.00 H new ATOM 0 HB3 GLN A 46 4.809 -4.686 -6.136 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.492 -3.948 -8.097 1.00 0.00 H new ATOM 0 HG3 GLN A 46 4.665 -2.687 -8.421 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.490 -5.978 -7.316 1.00 0.00 H new ATOM 0 HE22 GLN A 46 6.249 -6.489 -8.827 1.00 0.00 H new