USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 247 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 THR H1 : A 1 THR N : A 37 PRO C :(NH2R) USER MOD NoAdj-H: A 1 THR H2 : A 1 THR N : A 37 PRO C :(NH2R) USER MOD Single : A 1 THR N :NH3+ 121:sc= 0.67 (180deg=-0.971) USER MOD Single : A 1 THR OG1 : rot 117:sc= 1.05 USER MOD Single : A 6 THR OG1 : rot 48:sc= 0.00685 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0713 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 120:sc= 1.15 USER MOD Single : A 22 THR OG1 : rot 42:sc= 0.00472 USER MOD Single : A 27 SER OG : rot -36:sc= 0.41 USER MOD Single : A 32 LYS NZ :NH3+ -167:sc=-0.000584 (180deg=-0.181) USER MOD Single : A 34 ASN : amide:sc= 1.07 K(o=1.1,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.690 6.937 -0.878 1.00 0.00 N ATOM 2 CA THR A 1 3.946 7.017 -2.086 1.00 0.00 C ATOM 3 C THR A 1 3.749 5.588 -2.527 1.00 0.00 C ATOM 4 O THR A 1 4.428 4.703 -2.011 1.00 0.00 O ATOM 5 CB THR A 1 4.715 7.836 -3.155 1.00 0.00 C ATOM 6 OG1 THR A 1 5.070 9.115 -2.615 1.00 0.00 O ATOM 7 CG2 THR A 1 3.880 8.043 -4.411 1.00 0.00 C ATOM 0 H3 THR A 1 5.584 7.458 -0.986 1.00 0.00 H new ATOM 0 HA THR A 1 2.993 7.527 -1.945 1.00 0.00 H new ATOM 0 HB THR A 1 5.609 7.274 -3.426 1.00 0.00 H new ATOM 0 HG1 THR A 1 6.046 9.197 -2.584 1.00 0.00 H new ATOM 0 HG21 THR A 1 4.452 8.621 -5.137 1.00 0.00 H new ATOM 0 HG22 THR A 1 3.622 7.075 -4.840 1.00 0.00 H new ATOM 0 HG23 THR A 1 2.967 8.582 -4.156 1.00 0.00 H new ATOM 15 N PHE A 2 2.798 5.374 -3.404 1.00 0.00 N ATOM 16 CA PHE A 2 2.441 4.053 -3.901 1.00 0.00 C ATOM 17 C PHE A 2 3.653 3.125 -4.070 1.00 0.00 C ATOM 18 O PHE A 2 4.384 3.217 -5.053 1.00 0.00 O ATOM 19 CB PHE A 2 1.712 4.225 -5.238 1.00 0.00 C ATOM 20 CG PHE A 2 1.354 2.947 -5.947 1.00 0.00 C ATOM 21 CD1 PHE A 2 0.741 1.902 -5.275 1.00 0.00 C ATOM 22 CD2 PHE A 2 1.620 2.805 -7.299 1.00 0.00 C ATOM 23 CE1 PHE A 2 0.400 0.742 -5.939 1.00 0.00 C ATOM 24 CE2 PHE A 2 1.285 1.644 -7.967 1.00 0.00 C ATOM 25 CZ PHE A 2 0.672 0.612 -7.287 1.00 0.00 C ATOM 0 H PHE A 2 2.235 6.124 -3.805 1.00 0.00 H new ATOM 0 HA PHE A 2 1.798 3.575 -3.163 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.798 4.792 -5.064 1.00 0.00 H new ATOM 0 HB3 PHE A 2 2.338 4.824 -5.899 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.528 1.997 -4.220 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.095 3.612 -7.837 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.080 -0.065 -5.405 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.502 1.544 -9.020 1.00 0.00 H new ATOM 0 HZ PHE A 2 0.405 -0.296 -7.808 1.00 0.00 H new ATOM 35 N CYS A 3 3.856 2.253 -3.080 1.00 0.00 N ATOM 36 CA CYS A 3 4.974 1.305 -3.080 1.00 0.00 C ATOM 37 C CYS A 3 4.975 0.434 -4.338 1.00 0.00 C ATOM 38 O CYS A 3 5.941 0.430 -5.101 1.00 0.00 O ATOM 39 CB CYS A 3 4.894 0.389 -1.853 1.00 0.00 C ATOM 40 SG CYS A 3 4.476 1.239 -0.299 1.00 0.00 S ATOM 0 H CYS A 3 3.254 2.183 -2.260 1.00 0.00 H new ATOM 0 HA CYS A 3 5.892 1.891 -3.055 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.149 -0.384 -2.041 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.852 -0.116 -1.729 1.00 0.00 H new ATOM 45 N GLY A 4 3.890 -0.304 -4.538 1.00 0.00 N ATOM 46 CA GLY A 4 3.781 -1.175 -5.691 1.00 0.00 C ATOM 47 C GLY A 4 2.546 -2.046 -5.617 1.00 0.00 C ATOM 48 O GLY A 4 1.800 -2.167 -6.588 1.00 0.00 O ATOM 0 H GLY A 4 3.080 -0.314 -3.918 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.749 -0.574 -6.600 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.668 -1.805 -5.757 1.00 0.00 H new ATOM 52 N GLU A 5 2.326 -2.652 -4.458 1.00 0.00 N ATOM 53 CA GLU A 5 1.168 -3.512 -4.251 1.00 0.00 C ATOM 54 C GLU A 5 -0.093 -2.674 -4.132 1.00 0.00 C ATOM 55 O GLU A 5 -0.035 -1.495 -3.780 1.00 0.00 O ATOM 56 CB GLU A 5 1.315 -4.347 -2.978 1.00 0.00 C ATOM 57 CG GLU A 5 2.687 -4.957 -2.793 1.00 0.00 C ATOM 58 CD GLU A 5 3.591 -4.056 -1.988 1.00 0.00 C ATOM 59 OE1 GLU A 5 3.541 -4.128 -0.745 1.00 0.00 O ATOM 60 OE2 GLU A 5 4.329 -3.256 -2.594 1.00 0.00 O ATOM 0 H GLU A 5 2.936 -2.564 -3.645 1.00 0.00 H new ATOM 0 HA GLU A 5 1.100 -4.179 -5.111 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.090 -3.719 -2.116 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.573 -5.146 -2.993 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.593 -5.921 -2.292 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.136 -5.147 -3.768 1.00 0.00 H new ATOM 67 N THR A 6 -1.232 -3.281 -4.397 1.00 0.00 N ATOM 68 CA THR A 6 -2.487 -2.578 -4.280 1.00 0.00 C ATOM 69 C THR A 6 -3.354 -3.204 -3.197 1.00 0.00 C ATOM 70 O THR A 6 -3.881 -4.305 -3.349 1.00 0.00 O ATOM 71 CB THR A 6 -3.257 -2.540 -5.608 1.00 0.00 C ATOM 72 OG1 THR A 6 -3.162 -3.807 -6.273 1.00 0.00 O ATOM 73 CG2 THR A 6 -2.726 -1.440 -6.514 1.00 0.00 C ATOM 0 H THR A 6 -1.312 -4.254 -4.693 1.00 0.00 H new ATOM 0 HA THR A 6 -2.250 -1.550 -4.004 1.00 0.00 H new ATOM 0 HB THR A 6 -4.303 -2.329 -5.386 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.363 -4.526 -5.638 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.288 -1.435 -7.448 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.836 -0.475 -6.018 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.672 -1.620 -6.726 1.00 0.00 H new ATOM 81 N CYS A 7 -3.511 -2.473 -2.113 1.00 0.00 N ATOM 82 CA CYS A 7 -4.327 -2.903 -0.986 1.00 0.00 C ATOM 83 C CYS A 7 -5.780 -2.521 -1.254 1.00 0.00 C ATOM 84 O CYS A 7 -6.392 -1.782 -0.488 1.00 0.00 O ATOM 85 CB CYS A 7 -3.832 -2.243 0.307 1.00 0.00 C ATOM 86 SG CYS A 7 -3.256 -0.541 0.049 1.00 0.00 S ATOM 0 H CYS A 7 -3.076 -1.559 -1.984 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.251 -3.984 -0.868 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.638 -2.242 1.041 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.020 -2.837 0.726 1.00 0.00 H new ATOM 91 N ARG A 8 -6.299 -2.986 -2.380 1.00 0.00 N ATOM 92 CA ARG A 8 -7.656 -2.660 -2.794 1.00 0.00 C ATOM 93 C ARG A 8 -8.717 -3.457 -2.062 1.00 0.00 C ATOM 94 O ARG A 8 -9.158 -3.072 -0.986 1.00 0.00 O ATOM 95 CB ARG A 8 -7.805 -2.840 -4.294 1.00 0.00 C ATOM 96 CG ARG A 8 -7.306 -1.640 -5.056 1.00 0.00 C ATOM 97 CD ARG A 8 -7.794 -1.647 -6.488 1.00 0.00 C ATOM 98 NE ARG A 8 -9.237 -1.440 -6.549 1.00 0.00 N ATOM 99 CZ ARG A 8 -9.969 -1.489 -7.653 1.00 0.00 C ATOM 100 NH1 ARG A 8 -9.408 -1.768 -8.826 1.00 0.00 N ATOM 101 NH2 ARG A 8 -11.274 -1.257 -7.574 1.00 0.00 N ATOM 0 H ARG A 8 -5.798 -3.594 -3.027 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.817 -1.615 -2.528 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.254 -3.726 -4.610 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.853 -3.014 -4.536 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.642 -0.729 -4.561 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.216 -1.627 -5.042 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.287 -0.865 -7.053 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.539 -2.597 -6.958 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.721 -1.242 -5.673 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.405 -1.947 -8.882 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.980 -1.803 -9.670 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.701 -1.044 -6.672 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.850 -1.291 -8.415 1.00 0.00 H new ATOM 115 N VAL A 9 -9.148 -4.558 -2.655 1.00 0.00 N ATOM 116 CA VAL A 9 -10.190 -5.356 -2.042 1.00 0.00 C ATOM 117 C VAL A 9 -9.563 -6.321 -1.049 1.00 0.00 C ATOM 118 O VAL A 9 -10.152 -6.674 -0.028 1.00 0.00 O ATOM 119 CB VAL A 9 -11.007 -6.137 -3.094 1.00 0.00 C ATOM 120 CG1 VAL A 9 -12.169 -6.875 -2.444 1.00 0.00 C ATOM 121 CG2 VAL A 9 -11.509 -5.202 -4.185 1.00 0.00 C ATOM 0 H VAL A 9 -8.798 -4.913 -3.545 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.877 -4.684 -1.528 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.350 -6.877 -3.550 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -12.728 -7.417 -3.207 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.785 -7.580 -1.706 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -12.827 -6.158 -1.953 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -12.082 -5.771 -4.917 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -12.145 -4.435 -3.743 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.660 -4.729 -4.678 1.00 0.00 H new ATOM 131 N ILE A 10 -8.332 -6.687 -1.340 1.00 0.00 N ATOM 132 CA ILE A 10 -7.544 -7.549 -0.482 1.00 0.00 C ATOM 133 C ILE A 10 -6.273 -6.790 -0.120 1.00 0.00 C ATOM 134 O ILE A 10 -5.227 -6.974 -0.738 1.00 0.00 O ATOM 135 CB ILE A 10 -7.203 -8.898 -1.161 1.00 0.00 C ATOM 136 CG1 ILE A 10 -6.773 -8.685 -2.619 1.00 0.00 C ATOM 137 CG2 ILE A 10 -8.398 -9.839 -1.083 1.00 0.00 C ATOM 138 CD1 ILE A 10 -6.360 -9.958 -3.328 1.00 0.00 C ATOM 0 H ILE A 10 -7.845 -6.392 -2.186 1.00 0.00 H new ATOM 0 HA ILE A 10 -8.118 -7.798 0.410 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.366 -9.351 -0.630 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.596 -8.226 -3.167 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.941 -7.981 -2.643 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.148 -10.785 -1.563 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -8.652 -10.018 -0.038 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -9.250 -9.388 -1.591 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.070 -9.726 -4.353 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.516 -10.408 -2.805 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.196 -10.657 -3.337 1.00 0.00 H new ATOM 150 N PRO A 11 -6.373 -5.851 0.837 1.00 0.00 N ATOM 151 CA PRO A 11 -5.252 -5.000 1.223 1.00 0.00 C ATOM 152 C PRO A 11 -4.108 -5.710 1.924 1.00 0.00 C ATOM 153 O PRO A 11 -3.861 -6.900 1.744 1.00 0.00 O ATOM 154 CB PRO A 11 -5.876 -3.974 2.179 1.00 0.00 C ATOM 155 CG PRO A 11 -7.333 -4.050 1.937 1.00 0.00 C ATOM 156 CD PRO A 11 -7.597 -5.483 1.572 1.00 0.00 C ATOM 0 HA PRO A 11 -4.792 -4.582 0.327 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.637 -4.207 3.217 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.496 -2.971 1.982 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.895 -3.760 2.824 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.635 -3.377 1.134 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.745 -6.107 2.454 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -8.489 -5.588 0.954 1.00 0.00 H new ATOM 164 N VAL A 12 -3.419 -4.919 2.732 1.00 0.00 N ATOM 165 CA VAL A 12 -2.278 -5.351 3.508 1.00 0.00 C ATOM 166 C VAL A 12 -1.084 -5.664 2.618 1.00 0.00 C ATOM 167 O VAL A 12 -0.779 -6.819 2.321 1.00 0.00 O ATOM 168 CB VAL A 12 -2.589 -6.554 4.432 1.00 0.00 C ATOM 169 CG1 VAL A 12 -1.410 -6.848 5.351 1.00 0.00 C ATOM 170 CG2 VAL A 12 -3.850 -6.301 5.247 1.00 0.00 C ATOM 0 H VAL A 12 -3.648 -3.934 2.866 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.025 -4.510 4.154 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.760 -7.427 3.802 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.651 -7.697 5.991 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.531 -7.084 4.751 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.204 -5.974 5.969 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.047 -7.160 5.888 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.713 -5.412 5.863 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.694 -6.149 4.574 1.00 0.00 H new ATOM 180 N CYS A 13 -0.423 -4.597 2.206 1.00 0.00 N ATOM 181 CA CYS A 13 0.759 -4.672 1.356 1.00 0.00 C ATOM 182 C CYS A 13 1.853 -5.498 2.035 1.00 0.00 C ATOM 183 O CYS A 13 2.535 -5.016 2.938 1.00 0.00 O ATOM 184 CB CYS A 13 1.255 -3.254 1.113 1.00 0.00 C ATOM 185 SG CYS A 13 -0.090 -2.027 1.150 1.00 0.00 S ATOM 0 H CYS A 13 -0.691 -3.644 2.452 1.00 0.00 H new ATOM 0 HA CYS A 13 0.508 -5.155 0.411 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.997 -2.998 1.869 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.757 -3.209 0.146 1.00 0.00 H new ATOM 190 N THR A 14 1.982 -6.750 1.628 1.00 0.00 N ATOM 191 CA THR A 14 2.955 -7.656 2.221 1.00 0.00 C ATOM 192 C THR A 14 4.304 -7.665 1.497 1.00 0.00 C ATOM 193 O THR A 14 5.281 -8.206 2.015 1.00 0.00 O ATOM 194 CB THR A 14 2.386 -9.084 2.262 1.00 0.00 C ATOM 195 OG1 THR A 14 1.543 -9.299 1.121 1.00 0.00 O ATOM 196 CG2 THR A 14 1.593 -9.315 3.540 1.00 0.00 C ATOM 0 H THR A 14 1.421 -7.165 0.884 1.00 0.00 H new ATOM 0 HA THR A 14 3.141 -7.287 3.230 1.00 0.00 H new ATOM 0 HB THR A 14 3.217 -9.789 2.242 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.183 -10.210 1.148 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.201 -10.332 3.546 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.244 -9.172 4.403 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.766 -8.607 3.588 1.00 0.00 H new ATOM 204 N TYR A 15 4.369 -7.074 0.310 1.00 0.00 N ATOM 205 CA TYR A 15 5.614 -7.046 -0.450 1.00 0.00 C ATOM 206 C TYR A 15 6.526 -5.940 0.062 1.00 0.00 C ATOM 207 O TYR A 15 7.681 -6.175 0.415 1.00 0.00 O ATOM 208 CB TYR A 15 5.321 -6.849 -1.939 1.00 0.00 C ATOM 209 CG TYR A 15 6.552 -6.775 -2.813 1.00 0.00 C ATOM 210 CD1 TYR A 15 7.391 -7.869 -2.948 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.876 -5.609 -3.496 1.00 0.00 C ATOM 212 CE1 TYR A 15 8.520 -7.809 -3.742 1.00 0.00 C ATOM 213 CE2 TYR A 15 8.003 -5.540 -4.291 1.00 0.00 C ATOM 214 CZ TYR A 15 8.822 -6.641 -4.411 1.00 0.00 C ATOM 215 OH TYR A 15 9.946 -6.576 -5.204 1.00 0.00 O ATOM 0 H TYR A 15 3.582 -6.611 -0.145 1.00 0.00 H new ATOM 0 HA TYR A 15 6.123 -8.001 -0.318 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.693 -7.670 -2.285 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.745 -5.932 -2.065 1.00 0.00 H new ATOM 0 HD1 TYR A 15 7.159 -8.784 -2.424 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.237 -4.744 -3.404 1.00 0.00 H new ATOM 0 HE1 TYR A 15 9.163 -8.672 -3.838 1.00 0.00 H new ATOM 0 HE2 TYR A 15 8.241 -4.627 -4.816 1.00 0.00 H new ATOM 0 HH TYR A 15 10.013 -5.684 -5.604 1.00 0.00 H new ATOM 225 N SER A 16 5.988 -4.739 0.111 1.00 0.00 N ATOM 226 CA SER A 16 6.729 -3.583 0.584 1.00 0.00 C ATOM 227 C SER A 16 6.560 -3.417 2.087 1.00 0.00 C ATOM 228 O SER A 16 6.846 -2.359 2.655 1.00 0.00 O ATOM 229 CB SER A 16 6.274 -2.340 -0.170 1.00 0.00 C ATOM 230 OG SER A 16 6.584 -2.442 -1.547 1.00 0.00 O ATOM 0 H SER A 16 5.030 -4.535 -0.174 1.00 0.00 H new ATOM 0 HA SER A 16 7.791 -3.732 0.391 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.200 -2.207 -0.044 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.756 -1.458 0.251 1.00 0.00 H new ATOM 0 HG SER A 16 5.758 -2.398 -2.072 1.00 0.00 H new ATOM 236 N ALA A 17 6.114 -4.488 2.730 1.00 0.00 N ATOM 237 CA ALA A 17 5.917 -4.494 4.170 1.00 0.00 C ATOM 238 C ALA A 17 7.246 -4.318 4.901 1.00 0.00 C ATOM 239 O ALA A 17 7.279 -3.812 6.019 1.00 0.00 O ATOM 240 CB ALA A 17 5.237 -5.782 4.610 1.00 0.00 C ATOM 0 H ALA A 17 5.881 -5.369 2.271 1.00 0.00 H new ATOM 0 HA ALA A 17 5.271 -3.654 4.427 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.098 -5.769 5.691 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.267 -5.867 4.120 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.859 -6.634 4.335 1.00 0.00 H new ATOM 246 N ALA A 18 8.339 -4.735 4.255 1.00 0.00 N ATOM 247 CA ALA A 18 9.680 -4.617 4.836 1.00 0.00 C ATOM 248 C ALA A 18 9.984 -3.164 5.190 1.00 0.00 C ATOM 249 O ALA A 18 10.497 -2.867 6.265 1.00 0.00 O ATOM 250 CB ALA A 18 10.724 -5.162 3.872 1.00 0.00 C ATOM 0 H ALA A 18 8.321 -5.158 3.327 1.00 0.00 H new ATOM 0 HA ALA A 18 9.714 -5.207 5.752 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.715 -5.068 4.317 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.517 -6.212 3.667 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.689 -4.597 2.941 1.00 0.00 H new ATOM 256 N LEU A 19 9.622 -2.264 4.283 1.00 0.00 N ATOM 257 CA LEU A 19 9.803 -0.830 4.490 1.00 0.00 C ATOM 258 C LEU A 19 8.799 -0.272 5.468 1.00 0.00 C ATOM 259 O LEU A 19 8.919 0.863 5.912 1.00 0.00 O ATOM 260 CB LEU A 19 9.668 -0.068 3.176 1.00 0.00 C ATOM 261 CG LEU A 19 10.973 0.242 2.454 1.00 0.00 C ATOM 262 CD1 LEU A 19 11.878 -0.980 2.384 1.00 0.00 C ATOM 263 CD2 LEU A 19 10.691 0.773 1.059 1.00 0.00 C ATOM 0 H LEU A 19 9.197 -2.505 3.388 1.00 0.00 H new ATOM 0 HA LEU A 19 10.806 -0.701 4.896 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.032 -0.646 2.506 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.152 0.871 3.374 1.00 0.00 H new ATOM 0 HG LEU A 19 11.496 1.008 3.026 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.799 -0.721 1.862 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.115 -1.316 3.394 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.369 -1.780 1.846 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.633 0.990 0.555 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.139 0.025 0.490 1.00 0.00 H new ATOM 0 HD23 LEU A 19 10.099 1.685 1.130 1.00 0.00 H new ATOM 275 N GLY A 20 7.791 -1.059 5.760 1.00 0.00 N ATOM 276 CA GLY A 20 6.749 -0.617 6.643 1.00 0.00 C ATOM 277 C GLY A 20 5.722 0.169 5.872 1.00 0.00 C ATOM 278 O GLY A 20 5.105 1.093 6.402 1.00 0.00 O ATOM 0 H GLY A 20 7.674 -2.005 5.398 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.278 -1.475 7.122 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.171 -0.000 7.437 1.00 0.00 H new ATOM 282 N CYS A 21 5.547 -0.217 4.607 1.00 0.00 N ATOM 283 CA CYS A 21 4.588 0.425 3.725 1.00 0.00 C ATOM 284 C CYS A 21 3.207 0.418 4.360 1.00 0.00 C ATOM 285 O CYS A 21 2.638 -0.640 4.636 1.00 0.00 O ATOM 286 CB CYS A 21 4.575 -0.276 2.357 1.00 0.00 C ATOM 287 SG CYS A 21 5.714 0.455 1.122 1.00 0.00 S ATOM 0 H CYS A 21 6.066 -0.980 4.173 1.00 0.00 H new ATOM 0 HA CYS A 21 4.883 1.463 3.570 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.835 -1.325 2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.561 -0.250 1.958 1.00 0.00 H new ATOM 292 N THR A 22 2.681 1.606 4.601 1.00 0.00 N ATOM 293 CA THR A 22 1.387 1.742 5.212 1.00 0.00 C ATOM 294 C THR A 22 0.352 2.153 4.194 1.00 0.00 C ATOM 295 O THR A 22 0.509 3.127 3.463 1.00 0.00 O ATOM 296 CB THR A 22 1.393 2.749 6.370 1.00 0.00 C ATOM 297 OG1 THR A 22 2.110 3.933 5.995 1.00 0.00 O ATOM 298 CG2 THR A 22 2.017 2.140 7.617 1.00 0.00 C ATOM 0 H THR A 22 3.139 2.490 4.379 1.00 0.00 H new ATOM 0 HA THR A 22 1.131 0.763 5.617 1.00 0.00 H new ATOM 0 HB THR A 22 0.359 3.012 6.594 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.881 4.176 5.074 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.009 2.874 8.423 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.445 1.263 7.919 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.045 1.847 7.403 1.00 0.00 H new ATOM 306 N CYS A 23 -0.702 1.392 4.158 1.00 0.00 N ATOM 307 CA CYS A 23 -1.794 1.639 3.252 1.00 0.00 C ATOM 308 C CYS A 23 -2.850 2.501 3.933 1.00 0.00 C ATOM 309 O CYS A 23 -2.894 2.574 5.162 1.00 0.00 O ATOM 310 CB CYS A 23 -2.399 0.306 2.811 1.00 0.00 C ATOM 311 SG CYS A 23 -3.843 0.444 1.714 1.00 0.00 S ATOM 0 H CYS A 23 -0.833 0.577 4.758 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.426 2.171 2.375 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.629 -0.275 2.303 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.688 -0.256 3.699 1.00 0.00 H new ATOM 316 N ASP A 24 -3.711 3.112 3.139 1.00 0.00 N ATOM 317 CA ASP A 24 -4.794 3.928 3.669 1.00 0.00 C ATOM 318 C ASP A 24 -6.009 3.029 3.913 1.00 0.00 C ATOM 319 O ASP A 24 -6.478 2.908 5.040 1.00 0.00 O ATOM 320 CB ASP A 24 -5.111 5.065 2.686 1.00 0.00 C ATOM 321 CG ASP A 24 -6.392 5.810 3.009 1.00 0.00 C ATOM 322 OD1 ASP A 24 -7.467 5.368 2.557 1.00 0.00 O ATOM 323 OD2 ASP A 24 -6.330 6.844 3.704 1.00 0.00 O ATOM 0 H ASP A 24 -3.683 3.059 2.121 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.507 4.385 4.616 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.281 5.772 2.682 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.184 4.653 1.679 1.00 0.00 H new ATOM 328 N ASP A 25 -6.452 2.367 2.839 1.00 0.00 N ATOM 329 CA ASP A 25 -7.574 1.413 2.852 1.00 0.00 C ATOM 330 C ASP A 25 -8.884 1.983 3.346 1.00 0.00 C ATOM 331 O ASP A 25 -9.003 2.583 4.413 1.00 0.00 O ATOM 332 CB ASP A 25 -7.233 0.122 3.614 1.00 0.00 C ATOM 333 CG ASP A 25 -8.444 -0.778 3.793 1.00 0.00 C ATOM 334 OD1 ASP A 25 -9.153 -1.029 2.792 1.00 0.00 O ATOM 335 OD2 ASP A 25 -8.678 -1.247 4.923 1.00 0.00 O ATOM 0 H ASP A 25 -6.034 2.479 1.915 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.725 1.174 1.799 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.456 -0.421 3.076 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.825 0.377 4.592 1.00 0.00 H new ATOM 340 N ARG A 26 -9.881 1.753 2.519 1.00 0.00 N ATOM 341 CA ARG A 26 -11.232 2.186 2.782 1.00 0.00 C ATOM 342 C ARG A 26 -12.138 1.170 2.121 1.00 0.00 C ATOM 343 O ARG A 26 -13.064 1.528 1.390 1.00 0.00 O ATOM 344 CB ARG A 26 -11.476 3.568 2.172 1.00 0.00 C ATOM 345 CG ARG A 26 -10.235 4.442 2.070 1.00 0.00 C ATOM 346 CD ARG A 26 -10.565 5.854 1.616 1.00 0.00 C ATOM 347 NE ARG A 26 -11.158 6.660 2.688 1.00 0.00 N ATOM 348 CZ ARG A 26 -10.485 7.087 3.764 1.00 0.00 C ATOM 349 NH1 ARG A 26 -9.199 6.795 3.918 1.00 0.00 N ATOM 350 NH2 ARG A 26 -11.106 7.813 4.688 1.00 0.00 N ATOM 0 H ARG A 26 -9.773 1.254 1.636 1.00 0.00 H new ATOM 0 HA ARG A 26 -11.420 2.258 3.853 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -11.898 3.441 1.175 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -12.223 4.089 2.771 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.739 4.480 3.040 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.532 3.992 1.370 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.657 6.340 1.259 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.255 5.810 0.773 1.00 0.00 H new ATOM 0 HE ARG A 26 -12.144 6.911 2.609 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.714 6.240 3.213 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.696 7.125 4.742 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.093 8.044 4.577 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.595 8.139 5.508 1.00 0.00 H new ATOM 364 N SER A 27 -11.765 -0.102 2.306 1.00 0.00 N ATOM 365 CA SER A 27 -12.422 -1.236 1.661 1.00 0.00 C ATOM 366 C SER A 27 -11.884 -1.266 0.236 1.00 0.00 C ATOM 367 O SER A 27 -12.368 -1.991 -0.637 1.00 0.00 O ATOM 368 CB SER A 27 -13.956 -1.124 1.690 1.00 0.00 C ATOM 369 OG SER A 27 -14.567 -2.278 1.137 1.00 0.00 O ATOM 0 H SER A 27 -10.991 -0.371 2.914 1.00 0.00 H new ATOM 0 HA SER A 27 -12.205 -2.163 2.192 1.00 0.00 H new ATOM 0 HB2 SER A 27 -14.294 -0.988 2.717 1.00 0.00 H new ATOM 0 HB3 SER A 27 -14.269 -0.241 1.132 1.00 0.00 H new ATOM 0 HG SER A 27 -14.026 -2.608 0.389 1.00 0.00 H new ATOM 375 N ASP A 28 -10.851 -0.437 0.073 1.00 0.00 N ATOM 376 CA ASP A 28 -10.108 -0.228 -1.157 1.00 0.00 C ATOM 377 C ASP A 28 -9.238 1.011 -0.953 1.00 0.00 C ATOM 378 O ASP A 28 -9.730 2.031 -0.464 1.00 0.00 O ATOM 379 CB ASP A 28 -11.046 -0.032 -2.362 1.00 0.00 C ATOM 380 CG ASP A 28 -10.358 -0.237 -3.702 1.00 0.00 C ATOM 381 OD1 ASP A 28 -9.317 0.398 -3.948 1.00 0.00 O ATOM 382 OD2 ASP A 28 -10.865 -1.039 -4.524 1.00 0.00 O ATOM 0 H ASP A 28 -10.497 0.134 0.841 1.00 0.00 H new ATOM 0 HA ASP A 28 -9.499 -1.105 -1.376 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -11.881 -0.728 -2.280 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -11.465 0.974 -2.327 1.00 0.00 H new ATOM 387 N GLY A 29 -7.952 0.934 -1.280 1.00 0.00 N ATOM 388 CA GLY A 29 -7.091 2.084 -1.073 1.00 0.00 C ATOM 389 C GLY A 29 -5.849 2.088 -1.924 1.00 0.00 C ATOM 390 O GLY A 29 -5.903 1.867 -3.132 1.00 0.00 O ATOM 0 H GLY A 29 -7.497 0.112 -1.677 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.660 2.991 -1.277 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.799 2.120 -0.024 1.00 0.00 H new ATOM 394 N LEU A 30 -4.724 2.387 -1.288 1.00 0.00 N ATOM 395 CA LEU A 30 -3.460 2.484 -1.988 1.00 0.00 C ATOM 396 C LEU A 30 -2.289 2.325 -1.007 1.00 0.00 C ATOM 397 O LEU A 30 -2.256 2.974 0.039 1.00 0.00 O ATOM 398 CB LEU A 30 -3.427 3.861 -2.662 1.00 0.00 C ATOM 399 CG LEU A 30 -2.496 4.027 -3.863 1.00 0.00 C ATOM 400 CD1 LEU A 30 -1.055 4.098 -3.422 1.00 0.00 C ATOM 401 CD2 LEU A 30 -2.698 2.893 -4.856 1.00 0.00 C ATOM 0 H LEU A 30 -4.666 2.566 -0.286 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.363 1.692 -2.731 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.440 4.105 -2.983 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.145 4.599 -1.911 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.744 4.966 -4.358 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.413 4.216 -4.295 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -0.920 4.949 -2.755 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.789 3.180 -2.898 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.027 3.028 -5.704 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.482 1.941 -4.370 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.730 2.896 -5.206 1.00 0.00 H new ATOM 413 N CYS A 31 -1.338 1.457 -1.354 1.00 0.00 N ATOM 414 CA CYS A 31 -0.161 1.200 -0.515 1.00 0.00 C ATOM 415 C CYS A 31 0.790 2.384 -0.547 1.00 0.00 C ATOM 416 O CYS A 31 1.088 2.908 -1.618 1.00 0.00 O ATOM 417 CB CYS A 31 0.564 -0.051 -1.009 1.00 0.00 C ATOM 418 SG CYS A 31 -0.384 -1.585 -0.800 1.00 0.00 S ATOM 0 H CYS A 31 -1.359 0.915 -2.218 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.496 1.048 0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.805 0.074 -2.065 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.510 -0.145 -0.475 1.00 0.00 H new ATOM 423 N LYS A 32 1.271 2.817 0.608 1.00 0.00 N ATOM 424 CA LYS A 32 2.177 3.948 0.651 1.00 0.00 C ATOM 425 C LYS A 32 3.491 3.578 1.335 1.00 0.00 C ATOM 426 O LYS A 32 3.516 2.775 2.258 1.00 0.00 O ATOM 427 CB LYS A 32 1.493 5.126 1.329 1.00 0.00 C ATOM 428 CG LYS A 32 1.265 6.289 0.383 1.00 0.00 C ATOM 429 CD LYS A 32 0.358 5.871 -0.764 1.00 0.00 C ATOM 430 CE LYS A 32 0.406 6.838 -1.925 1.00 0.00 C ATOM 431 NZ LYS A 32 0.378 8.262 -1.480 1.00 0.00 N ATOM 0 H LYS A 32 1.051 2.407 1.516 1.00 0.00 H new ATOM 0 HA LYS A 32 2.429 4.241 -0.368 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.536 4.801 1.737 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.101 5.460 2.170 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.817 7.123 0.923 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.220 6.639 -0.009 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.649 4.879 -1.110 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.667 5.794 -0.402 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.311 6.659 -2.506 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.440 6.650 -2.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.191 8.877 -2.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.373 8.390 -0.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.296 8.513 -1.060 1.00 0.00 H new ATOM 445 N ARG A 33 4.577 4.116 0.801 1.00 0.00 N ATOM 446 CA ARG A 33 5.938 3.810 1.255 1.00 0.00 C ATOM 447 C ARG A 33 6.332 4.539 2.553 1.00 0.00 C ATOM 448 O ARG A 33 5.510 4.750 3.439 1.00 0.00 O ATOM 449 CB ARG A 33 6.888 4.213 0.121 1.00 0.00 C ATOM 450 CG ARG A 33 8.165 3.401 0.018 1.00 0.00 C ATOM 451 CD ARG A 33 9.048 3.951 -1.089 1.00 0.00 C ATOM 452 NE ARG A 33 10.262 3.163 -1.287 1.00 0.00 N ATOM 453 CZ ARG A 33 11.220 3.487 -2.155 1.00 0.00 C ATOM 454 NH1 ARG A 33 11.114 4.597 -2.881 1.00 0.00 N ATOM 455 NH2 ARG A 33 12.288 2.706 -2.293 1.00 0.00 N ATOM 0 H ARG A 33 4.545 4.785 0.032 1.00 0.00 H new ATOM 0 HA ARG A 33 5.997 2.747 1.487 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.351 4.134 -0.824 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.155 5.262 0.250 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.700 3.429 0.967 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.926 2.357 -0.183 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.482 3.978 -2.020 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.322 4.979 -0.852 1.00 0.00 H new ATOM 0 HE ARG A 33 10.383 2.317 -0.730 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.299 5.201 -2.773 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.848 4.844 -3.545 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.375 1.857 -1.734 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.020 2.956 -2.958 1.00 0.00 H new ATOM 469 N ASN A 34 7.611 4.914 2.631 1.00 0.00 N ATOM 470 CA ASN A 34 8.196 5.621 3.774 1.00 0.00 C ATOM 471 C ASN A 34 9.393 6.407 3.279 1.00 0.00 C ATOM 472 O ASN A 34 9.996 6.028 2.273 1.00 0.00 O ATOM 473 CB ASN A 34 8.632 4.652 4.855 1.00 0.00 C ATOM 474 CG ASN A 34 7.533 4.304 5.827 1.00 0.00 C ATOM 475 OD1 ASN A 34 6.879 5.178 6.391 1.00 0.00 O ATOM 476 ND2 ASN A 34 7.349 3.015 6.048 1.00 0.00 N ATOM 0 H ASN A 34 8.283 4.731 1.886 1.00 0.00 H new ATOM 0 HA ASN A 34 7.448 6.285 4.207 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.996 3.737 4.387 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.469 5.084 5.404 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.638 2.708 6.712 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.918 2.327 5.555 1.00 0.00 H new ATOM 483 N GLY A 35 9.689 7.535 3.919 1.00 0.00 N ATOM 484 CA GLY A 35 10.772 8.397 3.451 1.00 0.00 C ATOM 485 C GLY A 35 10.234 9.257 2.329 1.00 0.00 C ATOM 486 O GLY A 35 10.411 10.470 2.291 1.00 0.00 O ATOM 0 H GLY A 35 9.203 7.871 4.751 1.00 0.00 H new ATOM 0 HA2 GLY A 35 11.142 9.020 4.265 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.613 7.797 3.102 1.00 0.00 H new ATOM 490 N ASP A 36 9.492 8.575 1.480 1.00 0.00 N ATOM 491 CA ASP A 36 8.772 9.135 0.357 1.00 0.00 C ATOM 492 C ASP A 36 7.507 8.286 0.217 1.00 0.00 C ATOM 493 O ASP A 36 7.317 7.590 -0.779 1.00 0.00 O ATOM 494 CB ASP A 36 9.606 9.083 -0.932 1.00 0.00 C ATOM 495 CG ASP A 36 8.984 9.867 -2.085 1.00 0.00 C ATOM 496 OD1 ASP A 36 7.843 9.548 -2.495 1.00 0.00 O ATOM 497 OD2 ASP A 36 9.648 10.796 -2.589 1.00 0.00 O ATOM 0 H ASP A 36 9.370 7.566 1.560 1.00 0.00 H new ATOM 0 HA ASP A 36 8.542 10.187 0.523 1.00 0.00 H new ATOM 0 HB2 ASP A 36 10.602 9.478 -0.729 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.731 8.043 -1.234 1.00 0.00 H new ATOM 502 N PRO A 37 6.661 8.242 1.281 1.00 0.00 N ATOM 503 CA PRO A 37 5.446 7.411 1.311 1.00 0.00 C ATOM 504 C PRO A 37 4.502 7.717 0.163 1.00 0.00 C ATOM 505 O PRO A 37 3.647 8.605 0.220 1.00 0.00 O ATOM 506 CB PRO A 37 4.857 7.731 2.690 1.00 0.00 C ATOM 507 CG PRO A 37 6.097 7.964 3.464 1.00 0.00 C ATOM 508 CD PRO A 37 6.842 8.914 2.583 1.00 0.00 C ATOM 0 HA PRO A 37 5.643 6.347 1.177 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.209 8.607 2.671 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.267 6.907 3.090 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.891 8.394 4.444 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.653 7.041 3.631 1.00 0.00 H new ATOM 0 HD2 PRO A 37 6.417 9.918 2.598 1.00 0.00 H new ATOM 0 HD3 PRO A 37 7.891 9.008 2.863 1.00 0.00 H new