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= 0.486 (180deg=-0.135) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0301 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 75:sc= 1.08 USER MOD Single : A 22 THR OG1 : rot 35:sc= 0.0703 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -165:sc= -0.022 (180deg=-0.247) USER MOD Single : A 34 ASN : amide:sc= 1.35 K(o=1.4,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.669 7.177 -0.577 1.00 0.00 N ATOM 2 CA THR A 1 3.837 7.390 -1.708 1.00 0.00 C ATOM 3 C THR A 1 3.484 6.013 -2.183 1.00 0.00 C ATOM 4 O THR A 1 3.931 5.036 -1.582 1.00 0.00 O ATOM 5 CB THR A 1 4.545 8.205 -2.815 1.00 0.00 C ATOM 6 OG1 THR A 1 3.609 8.546 -3.850 1.00 0.00 O ATOM 7 CG2 THR A 1 5.713 7.435 -3.415 1.00 0.00 C ATOM 0 H3 THR A 1 5.595 7.622 -0.738 1.00 0.00 H new ATOM 0 HA THR A 1 2.957 7.980 -1.451 1.00 0.00 H new ATOM 0 HB THR A 1 4.936 9.115 -2.359 1.00 0.00 H new ATOM 0 HG1 THR A 1 4.065 9.063 -4.546 1.00 0.00 H new ATOM 0 HG21 THR A 1 6.187 8.038 -4.189 1.00 0.00 H new ATOM 0 HG22 THR A 1 6.440 7.210 -2.635 1.00 0.00 H new ATOM 0 HG23 THR A 1 5.350 6.505 -3.851 1.00 0.00 H new ATOM 15 N PHE A 2 2.677 5.930 -3.198 1.00 0.00 N ATOM 16 CA PHE A 2 2.248 4.655 -3.708 1.00 0.00 C ATOM 17 C PHE A 2 3.421 3.706 -3.947 1.00 0.00 C ATOM 18 O PHE A 2 4.259 3.938 -4.818 1.00 0.00 O ATOM 19 CB PHE A 2 1.466 4.862 -5.002 1.00 0.00 C ATOM 20 CG PHE A 2 1.242 3.604 -5.804 1.00 0.00 C ATOM 21 CD1 PHE A 2 0.830 2.428 -5.191 1.00 0.00 C ATOM 22 CD2 PHE A 2 1.449 3.601 -7.174 1.00 0.00 C ATOM 23 CE1 PHE A 2 0.632 1.279 -5.930 1.00 0.00 C ATOM 24 CE2 PHE A 2 1.253 2.452 -7.917 1.00 0.00 C ATOM 25 CZ PHE A 2 0.843 1.290 -7.293 1.00 0.00 C ATOM 0 H PHE A 2 2.298 6.736 -3.695 1.00 0.00 H new ATOM 0 HA PHE A 2 1.608 4.192 -2.957 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.498 5.301 -4.761 1.00 0.00 H new ATOM 0 HB3 PHE A 2 1.998 5.584 -5.622 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.663 2.412 -4.124 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.767 4.507 -7.667 1.00 0.00 H new ATOM 0 HE1 PHE A 2 0.312 0.371 -5.441 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.420 2.463 -8.984 1.00 0.00 H new ATOM 0 HZ PHE A 2 0.688 0.391 -7.872 1.00 0.00 H new ATOM 35 N CYS A 3 3.454 2.645 -3.149 1.00 0.00 N ATOM 36 CA CYS A 3 4.486 1.612 -3.240 1.00 0.00 C ATOM 37 C CYS A 3 4.353 0.834 -4.563 1.00 0.00 C ATOM 38 O CYS A 3 4.040 1.404 -5.605 1.00 0.00 O ATOM 39 CB CYS A 3 4.355 0.637 -2.063 1.00 0.00 C ATOM 40 SG CYS A 3 4.108 1.431 -0.443 1.00 0.00 S ATOM 0 H CYS A 3 2.764 2.474 -2.417 1.00 0.00 H new ATOM 0 HA CYS A 3 5.462 2.096 -3.207 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.517 -0.034 -2.255 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.253 0.021 -2.017 1.00 0.00 H new ATOM 45 N GLY A 4 4.573 -0.474 -4.518 1.00 0.00 N ATOM 46 CA GLY A 4 4.449 -1.277 -5.720 1.00 0.00 C ATOM 47 C GLY A 4 3.098 -1.958 -5.804 1.00 0.00 C ATOM 48 O GLY A 4 2.497 -2.054 -6.872 1.00 0.00 O ATOM 0 H GLY A 4 4.833 -0.990 -3.678 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.593 -0.645 -6.596 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.237 -2.030 -5.737 1.00 0.00 H new ATOM 52 N GLU A 5 2.633 -2.437 -4.663 1.00 0.00 N ATOM 53 CA GLU A 5 1.356 -3.128 -4.570 1.00 0.00 C ATOM 54 C GLU A 5 0.213 -2.173 -4.258 1.00 0.00 C ATOM 55 O GLU A 5 0.418 -1.082 -3.722 1.00 0.00 O ATOM 56 CB GLU A 5 1.416 -4.176 -3.470 1.00 0.00 C ATOM 57 CG GLU A 5 2.256 -5.394 -3.790 1.00 0.00 C ATOM 58 CD GLU A 5 2.727 -6.076 -2.527 1.00 0.00 C ATOM 59 OE1 GLU A 5 3.139 -5.355 -1.593 1.00 0.00 O ATOM 60 OE2 GLU A 5 2.707 -7.317 -2.460 1.00 0.00 O ATOM 0 H GLU A 5 3.129 -2.359 -3.775 1.00 0.00 H new ATOM 0 HA GLU A 5 1.170 -3.591 -5.539 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.809 -3.710 -2.566 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.401 -4.503 -3.245 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.674 -6.094 -4.390 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.117 -5.099 -4.390 1.00 0.00 H new ATOM 67 N THR A 6 -0.995 -2.616 -4.564 1.00 0.00 N ATOM 68 CA THR A 6 -2.191 -1.846 -4.293 1.00 0.00 C ATOM 69 C THR A 6 -3.131 -2.636 -3.382 1.00 0.00 C ATOM 70 O THR A 6 -3.538 -3.757 -3.702 1.00 0.00 O ATOM 71 CB THR A 6 -2.912 -1.468 -5.595 1.00 0.00 C ATOM 72 OG1 THR A 6 -2.511 -2.363 -6.645 1.00 0.00 O ATOM 73 CG2 THR A 6 -2.596 -0.038 -5.997 1.00 0.00 C ATOM 0 H THR A 6 -1.171 -3.518 -5.006 1.00 0.00 H new ATOM 0 HA THR A 6 -1.895 -0.926 -3.789 1.00 0.00 H new ATOM 0 HB THR A 6 -3.986 -1.549 -5.429 1.00 0.00 H new ATOM 0 HG1 THR A 6 -2.973 -2.122 -7.475 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.119 0.204 -6.922 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.920 0.642 -5.209 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.522 0.068 -6.149 1.00 0.00 H new ATOM 81 N CYS A 7 -3.452 -2.055 -2.242 1.00 0.00 N ATOM 82 CA CYS A 7 -4.324 -2.687 -1.260 1.00 0.00 C ATOM 83 C CYS A 7 -5.804 -2.481 -1.626 1.00 0.00 C ATOM 84 O CYS A 7 -6.364 -1.416 -1.380 1.00 0.00 O ATOM 85 CB CYS A 7 -4.007 -2.103 0.126 1.00 0.00 C ATOM 86 SG CYS A 7 -3.644 -0.316 0.084 1.00 0.00 S ATOM 0 H CYS A 7 -3.118 -1.131 -1.967 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.145 -3.762 -1.249 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.853 -2.280 0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.153 -2.631 0.549 1.00 0.00 H new ATOM 91 N ARG A 8 -6.417 -3.508 -2.224 1.00 0.00 N ATOM 92 CA ARG A 8 -7.831 -3.448 -2.638 1.00 0.00 C ATOM 93 C ARG A 8 -8.724 -3.949 -1.512 1.00 0.00 C ATOM 94 O ARG A 8 -8.570 -3.534 -0.368 1.00 0.00 O ATOM 95 CB ARG A 8 -8.062 -4.302 -3.889 1.00 0.00 C ATOM 96 CG ARG A 8 -6.823 -4.515 -4.703 1.00 0.00 C ATOM 97 CD ARG A 8 -6.383 -3.250 -5.432 1.00 0.00 C ATOM 98 NE ARG A 8 -5.928 -3.530 -6.801 1.00 0.00 N ATOM 99 CZ ARG A 8 -4.890 -4.314 -7.117 1.00 0.00 C ATOM 100 NH1 ARG A 8 -4.112 -4.827 -6.169 1.00 0.00 N ATOM 101 NH2 ARG A 8 -4.613 -4.558 -8.395 1.00 0.00 N ATOM 0 H ARG A 8 -5.959 -4.395 -2.434 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.079 -2.411 -2.866 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.462 -5.271 -3.589 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.818 -3.824 -4.511 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.018 -4.855 -4.052 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.001 -5.307 -5.430 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.212 -2.543 -5.464 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.578 -2.772 -4.874 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.441 -3.095 -7.567 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.303 -4.625 -5.188 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.324 -5.423 -6.423 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.190 -4.148 -9.129 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.823 -5.155 -8.641 1.00 0.00 H new ATOM 115 N VAL A 9 -9.633 -4.882 -1.821 1.00 0.00 N ATOM 116 CA VAL A 9 -10.498 -5.441 -0.804 1.00 0.00 C ATOM 117 C VAL A 9 -9.802 -6.626 -0.144 1.00 0.00 C ATOM 118 O VAL A 9 -10.417 -7.556 0.375 1.00 0.00 O ATOM 119 CB VAL A 9 -11.870 -5.869 -1.370 1.00 0.00 C ATOM 120 CG1 VAL A 9 -12.652 -4.659 -1.856 1.00 0.00 C ATOM 121 CG2 VAL A 9 -11.700 -6.883 -2.496 1.00 0.00 C ATOM 0 H VAL A 9 -9.779 -5.255 -2.759 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.691 -4.664 -0.064 1.00 0.00 H new ATOM 0 HB VAL A 9 -12.434 -6.343 -0.566 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -13.615 -4.983 -2.251 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -12.813 -3.972 -1.025 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -12.090 -4.154 -2.641 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -12.680 -7.169 -2.879 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -11.112 -6.439 -3.300 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.187 -7.766 -2.116 1.00 0.00 H new ATOM 131 N ILE A 10 -8.495 -6.504 -0.163 1.00 0.00 N ATOM 132 CA ILE A 10 -7.533 -7.426 0.404 1.00 0.00 C ATOM 133 C ILE A 10 -6.258 -6.609 0.540 1.00 0.00 C ATOM 134 O ILE A 10 -5.303 -6.780 -0.218 1.00 0.00 O ATOM 135 CB ILE A 10 -7.280 -8.670 -0.490 1.00 0.00 C ATOM 136 CG1 ILE A 10 -7.267 -8.278 -1.974 1.00 0.00 C ATOM 137 CG2 ILE A 10 -8.321 -9.750 -0.224 1.00 0.00 C ATOM 138 CD1 ILE A 10 -6.917 -9.417 -2.907 1.00 0.00 C ATOM 0 H ILE A 10 -8.043 -5.704 -0.605 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.896 -7.828 1.350 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.301 -9.076 -0.237 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.248 -7.888 -2.245 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.551 -7.469 -2.120 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.123 -10.611 -0.862 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -8.271 -10.054 0.822 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -9.315 -9.359 -0.441 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.929 -9.060 -3.937 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.923 -9.793 -2.665 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.647 -10.219 -2.792 1.00 0.00 H new ATOM 150 N PRO A 11 -6.275 -5.623 1.453 1.00 0.00 N ATOM 151 CA PRO A 11 -5.168 -4.697 1.631 1.00 0.00 C ATOM 152 C PRO A 11 -3.926 -5.292 2.260 1.00 0.00 C ATOM 153 O PRO A 11 -3.667 -6.490 2.189 1.00 0.00 O ATOM 154 CB PRO A 11 -5.727 -3.602 2.551 1.00 0.00 C ATOM 155 CG PRO A 11 -7.190 -3.835 2.634 1.00 0.00 C ATOM 156 CD PRO A 11 -7.408 -5.288 2.333 1.00 0.00 C ATOM 0 HA PRO A 11 -4.834 -4.350 0.653 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.269 -3.652 3.539 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.513 -2.611 2.151 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.567 -3.583 3.625 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.724 -3.207 1.921 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.405 -5.892 3.240 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -8.365 -5.458 1.840 1.00 0.00 H new ATOM 164 N VAL A 12 -3.165 -4.395 2.870 1.00 0.00 N ATOM 165 CA VAL A 12 -1.919 -4.715 3.534 1.00 0.00 C ATOM 166 C VAL A 12 -0.947 -5.361 2.569 1.00 0.00 C ATOM 167 O VAL A 12 -0.671 -6.559 2.653 1.00 0.00 O ATOM 168 CB VAL A 12 -2.093 -5.639 4.757 1.00 0.00 C ATOM 169 CG1 VAL A 12 -0.854 -5.593 5.644 1.00 0.00 C ATOM 170 CG2 VAL A 12 -3.337 -5.274 5.554 1.00 0.00 C ATOM 0 H VAL A 12 -3.405 -3.405 2.916 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.527 -3.763 3.893 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.220 -6.658 4.390 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.996 -6.251 6.501 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.014 -5.922 5.073 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.694 -4.573 5.992 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.431 -5.944 6.409 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.255 -4.246 5.906 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.217 -5.371 4.919 1.00 0.00 H new ATOM 180 N CYS A 13 -0.436 -4.556 1.656 1.00 0.00 N ATOM 181 CA CYS A 13 0.516 -5.034 0.670 1.00 0.00 C ATOM 182 C CYS A 13 1.670 -5.741 1.379 1.00 0.00 C ATOM 183 O CYS A 13 2.361 -5.142 2.198 1.00 0.00 O ATOM 184 CB CYS A 13 1.021 -3.860 -0.156 1.00 0.00 C ATOM 185 SG CYS A 13 -0.317 -2.907 -0.940 1.00 0.00 S ATOM 0 H CYS A 13 -0.665 -3.565 1.577 1.00 0.00 H new ATOM 0 HA CYS A 13 0.035 -5.746 -0.000 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.603 -3.197 0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.695 -4.231 -0.928 1.00 0.00 H new ATOM 190 N THR A 14 1.814 -7.031 1.109 1.00 0.00 N ATOM 191 CA THR A 14 2.816 -7.864 1.770 1.00 0.00 C ATOM 192 C THR A 14 4.248 -7.671 1.239 1.00 0.00 C ATOM 193 O THR A 14 5.194 -7.662 2.027 1.00 0.00 O ATOM 194 CB THR A 14 2.420 -9.345 1.641 1.00 0.00 C ATOM 195 OG1 THR A 14 1.022 -9.490 1.932 1.00 0.00 O ATOM 196 CG2 THR A 14 3.229 -10.220 2.590 1.00 0.00 C ATOM 0 H THR A 14 1.243 -7.531 0.428 1.00 0.00 H new ATOM 0 HA THR A 14 2.831 -7.548 2.813 1.00 0.00 H new ATOM 0 HB THR A 14 2.628 -9.667 0.621 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.767 -10.432 1.849 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.925 -11.260 2.474 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.290 -10.124 2.358 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.052 -9.903 3.618 1.00 0.00 H new ATOM 204 N TYR A 15 4.428 -7.511 -0.067 1.00 0.00 N ATOM 205 CA TYR A 15 5.772 -7.321 -0.614 1.00 0.00 C ATOM 206 C TYR A 15 6.283 -5.940 -0.228 1.00 0.00 C ATOM 207 O TYR A 15 7.425 -5.770 0.201 1.00 0.00 O ATOM 208 CB TYR A 15 5.770 -7.490 -2.136 1.00 0.00 C ATOM 209 CG TYR A 15 7.142 -7.401 -2.773 1.00 0.00 C ATOM 210 CD1 TYR A 15 8.205 -8.162 -2.301 1.00 0.00 C ATOM 211 CD2 TYR A 15 7.368 -6.559 -3.855 1.00 0.00 C ATOM 212 CE1 TYR A 15 9.454 -8.084 -2.888 1.00 0.00 C ATOM 213 CE2 TYR A 15 8.613 -6.478 -4.448 1.00 0.00 C ATOM 214 CZ TYR A 15 9.652 -7.242 -3.962 1.00 0.00 C ATOM 215 OH TYR A 15 10.894 -7.163 -4.551 1.00 0.00 O ATOM 0 H TYR A 15 3.678 -7.508 -0.758 1.00 0.00 H new ATOM 0 HA TYR A 15 6.436 -8.079 -0.198 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.329 -8.456 -2.382 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.128 -6.726 -2.574 1.00 0.00 H new ATOM 0 HD1 TYR A 15 8.053 -8.825 -1.462 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.557 -5.958 -4.239 1.00 0.00 H new ATOM 0 HE1 TYR A 15 10.271 -8.679 -2.507 1.00 0.00 H new ATOM 0 HE2 TYR A 15 8.771 -5.819 -5.289 1.00 0.00 H new ATOM 0 HH TYR A 15 10.864 -6.525 -5.294 1.00 0.00 H new ATOM 225 N SER A 16 5.404 -4.966 -0.363 1.00 0.00 N ATOM 226 CA SER A 16 5.703 -3.585 -0.020 1.00 0.00 C ATOM 227 C SER A 16 5.804 -3.430 1.496 1.00 0.00 C ATOM 228 O SER A 16 6.346 -2.443 2.000 1.00 0.00 O ATOM 229 CB SER A 16 4.613 -2.674 -0.587 1.00 0.00 C ATOM 230 OG SER A 16 4.408 -2.924 -1.970 1.00 0.00 O ATOM 0 H SER A 16 4.457 -5.109 -0.715 1.00 0.00 H new ATOM 0 HA SER A 16 6.662 -3.301 -0.454 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.682 -2.833 -0.043 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.893 -1.631 -0.440 1.00 0.00 H new ATOM 0 HG SER A 16 3.921 -3.767 -2.081 1.00 0.00 H new ATOM 236 N ALA A 17 5.282 -4.418 2.221 1.00 0.00 N ATOM 237 CA ALA A 17 5.312 -4.402 3.679 1.00 0.00 C ATOM 238 C ALA A 17 6.744 -4.435 4.207 1.00 0.00 C ATOM 239 O ALA A 17 6.977 -4.117 5.369 1.00 0.00 O ATOM 240 CB ALA A 17 4.513 -5.555 4.262 1.00 0.00 C ATOM 0 H ALA A 17 4.833 -5.241 1.819 1.00 0.00 H new ATOM 0 HA ALA A 17 4.850 -3.468 3.998 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.556 -5.514 5.350 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.475 -5.480 3.937 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.934 -6.500 3.918 1.00 0.00 H new ATOM 246 N ALA A 18 7.700 -4.801 3.347 1.00 0.00 N ATOM 247 CA ALA A 18 9.110 -4.840 3.737 1.00 0.00 C ATOM 248 C ALA A 18 9.529 -3.464 4.246 1.00 0.00 C ATOM 249 O ALA A 18 10.227 -3.332 5.247 1.00 0.00 O ATOM 250 CB ALA A 18 9.978 -5.266 2.561 1.00 0.00 C ATOM 0 H ALA A 18 7.522 -5.073 2.380 1.00 0.00 H new ATOM 0 HA ALA A 18 9.244 -5.572 4.533 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.023 -5.289 2.870 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.676 -6.259 2.227 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.857 -4.555 1.743 1.00 0.00 H new ATOM 256 N LEU A 19 9.037 -2.444 3.555 1.00 0.00 N ATOM 257 CA LEU A 19 9.274 -1.053 3.918 1.00 0.00 C ATOM 258 C LEU A 19 8.335 -0.595 5.007 1.00 0.00 C ATOM 259 O LEU A 19 8.508 0.477 5.576 1.00 0.00 O ATOM 260 CB LEU A 19 9.081 -0.141 2.708 1.00 0.00 C ATOM 261 CG LEU A 19 10.344 0.227 1.941 1.00 0.00 C ATOM 262 CD1 LEU A 19 11.219 -0.994 1.691 1.00 0.00 C ATOM 263 CD2 LEU A 19 9.983 0.901 0.626 1.00 0.00 C ATOM 0 H LEU A 19 8.459 -2.559 2.722 1.00 0.00 H new ATOM 0 HA LEU A 19 10.301 -0.992 4.278 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.390 -0.626 2.019 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.603 0.779 3.044 1.00 0.00 H new ATOM 0 HG LEU A 19 10.916 0.925 2.552 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.112 -0.695 1.141 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.510 -1.434 2.645 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.662 -1.727 1.108 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.895 1.159 0.087 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.384 0.221 0.021 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.411 1.807 0.826 1.00 0.00 H new ATOM 275 N GLY A 20 7.319 -1.388 5.250 1.00 0.00 N ATOM 276 CA GLY A 20 6.324 -1.031 6.224 1.00 0.00 C ATOM 277 C GLY A 20 5.306 -0.127 5.585 1.00 0.00 C ATOM 278 O GLY A 20 4.788 0.793 6.217 1.00 0.00 O ATOM 0 H GLY A 20 7.162 -2.283 4.786 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.839 -1.927 6.611 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.791 -0.530 7.072 1.00 0.00 H new ATOM 282 N CYS A 21 5.045 -0.398 4.305 1.00 0.00 N ATOM 283 CA CYS A 21 4.101 0.377 3.520 1.00 0.00 C ATOM 284 C CYS A 21 2.748 0.448 4.215 1.00 0.00 C ATOM 285 O CYS A 21 2.053 -0.561 4.357 1.00 0.00 O ATOM 286 CB CYS A 21 3.946 -0.240 2.121 1.00 0.00 C ATOM 287 SG CYS A 21 5.182 0.324 0.890 1.00 0.00 S ATOM 0 H CYS A 21 5.485 -1.161 3.790 1.00 0.00 H new ATOM 0 HA CYS A 21 4.488 1.391 3.421 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.010 -1.325 2.209 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.949 -0.009 1.746 1.00 0.00 H new ATOM 292 N THR A 22 2.376 1.646 4.638 1.00 0.00 N ATOM 293 CA THR A 22 1.113 1.843 5.300 1.00 0.00 C ATOM 294 C THR A 22 0.052 2.213 4.294 1.00 0.00 C ATOM 295 O THR A 22 0.170 3.184 3.549 1.00 0.00 O ATOM 296 CB THR A 22 1.175 2.914 6.393 1.00 0.00 C ATOM 297 OG1 THR A 22 1.787 4.110 5.890 1.00 0.00 O ATOM 298 CG2 THR A 22 1.943 2.413 7.607 1.00 0.00 C ATOM 0 H THR A 22 2.936 2.491 4.531 1.00 0.00 H new ATOM 0 HA THR A 22 0.862 0.899 5.783 1.00 0.00 H new ATOM 0 HB THR A 22 0.153 3.138 6.699 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.541 4.232 4.949 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.971 3.194 8.367 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.448 1.530 8.012 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.961 2.156 7.313 1.00 0.00 H new ATOM 306 N CYS A 23 -0.973 1.419 4.273 1.00 0.00 N ATOM 307 CA CYS A 23 -2.077 1.631 3.370 1.00 0.00 C ATOM 308 C CYS A 23 -3.171 2.443 4.047 1.00 0.00 C ATOM 309 O CYS A 23 -3.306 2.412 5.269 1.00 0.00 O ATOM 310 CB CYS A 23 -2.618 0.279 2.885 1.00 0.00 C ATOM 311 SG CYS A 23 -4.164 0.365 1.920 1.00 0.00 S ATOM 0 H CYS A 23 -1.074 0.604 4.878 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.727 2.196 2.506 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.854 -0.203 2.275 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.784 -0.360 3.752 1.00 0.00 H new ATOM 316 N ASP A 24 -3.956 3.136 3.243 1.00 0.00 N ATOM 317 CA ASP A 24 -5.066 3.932 3.747 1.00 0.00 C ATOM 318 C ASP A 24 -6.310 3.047 3.818 1.00 0.00 C ATOM 319 O ASP A 24 -6.886 2.844 4.885 1.00 0.00 O ATOM 320 CB ASP A 24 -5.313 5.116 2.808 1.00 0.00 C ATOM 321 CG ASP A 24 -6.360 6.083 3.323 1.00 0.00 C ATOM 322 OD1 ASP A 24 -6.380 6.363 4.536 1.00 0.00 O ATOM 323 OD2 ASP A 24 -7.154 6.590 2.501 1.00 0.00 O ATOM 0 H ASP A 24 -3.846 3.165 2.229 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.834 4.316 4.741 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.376 5.652 2.657 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.625 4.739 1.834 1.00 0.00 H new ATOM 328 N ASP A 25 -6.669 2.498 2.654 1.00 0.00 N ATOM 329 CA ASP A 25 -7.807 1.586 2.475 1.00 0.00 C ATOM 330 C ASP A 25 -9.146 2.194 2.823 1.00 0.00 C ATOM 331 O ASP A 25 -9.341 2.870 3.832 1.00 0.00 O ATOM 332 CB ASP A 25 -7.624 0.252 3.208 1.00 0.00 C ATOM 333 CG ASP A 25 -8.823 -0.665 3.009 1.00 0.00 C ATOM 334 OD1 ASP A 25 -9.287 -0.800 1.851 1.00 0.00 O ATOM 335 OD2 ASP A 25 -9.298 -1.255 3.998 1.00 0.00 O ATOM 0 H ASP A 25 -6.164 2.679 1.786 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.817 1.389 1.403 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.723 -0.242 2.846 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.480 0.438 4.272 1.00 0.00 H new ATOM 340 N ARG A 26 -10.063 1.912 1.931 1.00 0.00 N ATOM 341 CA ARG A 26 -11.430 2.360 2.012 1.00 0.00 C ATOM 342 C ARG A 26 -12.238 1.493 1.088 1.00 0.00 C ATOM 343 O ARG A 26 -12.916 1.984 0.185 1.00 0.00 O ATOM 344 CB ARG A 26 -11.514 3.829 1.608 1.00 0.00 C ATOM 345 CG ARG A 26 -11.360 4.785 2.777 1.00 0.00 C ATOM 346 CD ARG A 26 -10.761 6.115 2.352 1.00 0.00 C ATOM 347 NE ARG A 26 -9.677 6.523 3.244 1.00 0.00 N ATOM 348 CZ ARG A 26 -9.830 6.826 4.534 1.00 0.00 C ATOM 349 NH1 ARG A 26 -11.047 6.907 5.068 1.00 0.00 N ATOM 350 NH2 ARG A 26 -8.766 7.054 5.287 1.00 0.00 N ATOM 0 H ARG A 26 -9.872 1.347 1.103 1.00 0.00 H new ATOM 0 HA ARG A 26 -11.817 2.279 3.028 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -10.739 4.040 0.871 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -12.473 4.011 1.123 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -12.334 4.956 3.235 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.726 4.329 3.537 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.384 6.037 1.332 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.537 6.880 2.347 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.737 6.580 2.852 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.870 6.737 4.490 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.156 7.139 6.055 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.832 6.998 4.881 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.880 7.286 6.274 1.00 0.00 H new ATOM 364 N SER A 27 -12.074 0.185 1.292 1.00 0.00 N ATOM 365 CA SER A 27 -12.695 -0.816 0.451 1.00 0.00 C ATOM 366 C SER A 27 -11.965 -0.759 -0.878 1.00 0.00 C ATOM 367 O SER A 27 -12.567 -0.873 -1.947 1.00 0.00 O ATOM 368 CB SER A 27 -14.197 -0.560 0.298 1.00 0.00 C ATOM 369 OG SER A 27 -14.818 -0.461 1.570 1.00 0.00 O ATOM 0 H SER A 27 -11.506 -0.201 2.046 1.00 0.00 H new ATOM 0 HA SER A 27 -12.617 -1.811 0.889 1.00 0.00 H new ATOM 0 HB2 SER A 27 -14.359 0.359 -0.265 1.00 0.00 H new ATOM 0 HB3 SER A 27 -14.653 -1.368 -0.274 1.00 0.00 H new ATOM 0 HG SER A 27 -15.777 -0.296 1.454 1.00 0.00 H new ATOM 375 N ASP A 28 -10.646 -0.539 -0.720 1.00 0.00 N ATOM 376 CA ASP A 28 -9.642 -0.386 -1.783 1.00 0.00 C ATOM 377 C ASP A 28 -9.058 1.016 -1.703 1.00 0.00 C ATOM 378 O ASP A 28 -9.765 1.978 -1.391 1.00 0.00 O ATOM 379 CB ASP A 28 -10.167 -0.674 -3.201 1.00 0.00 C ATOM 380 CG ASP A 28 -9.122 -0.446 -4.284 1.00 0.00 C ATOM 381 OD1 ASP A 28 -8.003 -0.993 -4.161 1.00 0.00 O ATOM 382 OD2 ASP A 28 -9.428 0.253 -5.270 1.00 0.00 O ATOM 0 H ASP A 28 -10.231 -0.459 0.208 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.876 -1.141 -1.609 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -10.513 -1.706 -3.251 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -11.030 -0.038 -3.398 1.00 0.00 H new ATOM 387 N GLY A 29 -7.762 1.129 -1.943 1.00 0.00 N ATOM 388 CA GLY A 29 -7.114 2.417 -1.862 1.00 0.00 C ATOM 389 C GLY A 29 -5.758 2.436 -2.517 1.00 0.00 C ATOM 390 O GLY A 29 -5.645 2.337 -3.738 1.00 0.00 O ATOM 0 H GLY A 29 -7.149 0.353 -2.192 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.749 3.167 -2.333 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.009 2.700 -0.814 1.00 0.00 H new ATOM 394 N LEU A 30 -4.722 2.599 -1.707 1.00 0.00 N ATOM 395 CA LEU A 30 -3.372 2.676 -2.224 1.00 0.00 C ATOM 396 C LEU A 30 -2.347 2.502 -1.103 1.00 0.00 C ATOM 397 O LEU A 30 -2.423 3.185 -0.081 1.00 0.00 O ATOM 398 CB LEU A 30 -3.191 4.046 -2.876 1.00 0.00 C ATOM 399 CG LEU A 30 -2.051 4.161 -3.880 1.00 0.00 C ATOM 400 CD1 LEU A 30 -2.378 3.370 -5.134 1.00 0.00 C ATOM 401 CD2 LEU A 30 -1.796 5.618 -4.223 1.00 0.00 C ATOM 0 H LEU A 30 -4.794 2.680 -0.693 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.215 1.878 -2.950 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.120 4.313 -3.379 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.032 4.783 -2.089 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.146 3.748 -3.433 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.557 3.459 -5.845 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.522 2.321 -4.875 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.291 3.761 -5.583 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.979 5.685 -4.941 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.697 6.053 -4.656 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.529 6.164 -3.318 1.00 0.00 H new ATOM 413 N CYS A 31 -1.384 1.608 -1.302 1.00 0.00 N ATOM 414 CA CYS A 31 -0.340 1.382 -0.308 1.00 0.00 C ATOM 415 C CYS A 31 0.681 2.501 -0.380 1.00 0.00 C ATOM 416 O CYS A 31 1.019 2.971 -1.467 1.00 0.00 O ATOM 417 CB CYS A 31 0.323 0.020 -0.502 1.00 0.00 C ATOM 418 SG CYS A 31 -0.574 -1.340 0.311 1.00 0.00 S ATOM 0 H CYS A 31 -1.304 1.030 -2.139 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.794 1.381 0.683 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.399 -0.191 -1.569 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.340 0.060 -0.112 1.00 0.00 H new ATOM 423 N LYS A 32 1.133 2.965 0.772 1.00 0.00 N ATOM 424 CA LYS A 32 2.067 4.067 0.818 1.00 0.00 C ATOM 425 C LYS A 32 3.384 3.669 1.494 1.00 0.00 C ATOM 426 O LYS A 32 3.394 2.882 2.424 1.00 0.00 O ATOM 427 CB LYS A 32 1.378 5.229 1.518 1.00 0.00 C ATOM 428 CG LYS A 32 1.216 6.442 0.621 1.00 0.00 C ATOM 429 CD LYS A 32 0.374 6.087 -0.602 1.00 0.00 C ATOM 430 CE LYS A 32 0.253 7.236 -1.577 1.00 0.00 C ATOM 431 NZ LYS A 32 0.035 8.540 -0.887 1.00 0.00 N ATOM 0 H LYS A 32 0.867 2.594 1.684 1.00 0.00 H new ATOM 0 HA LYS A 32 2.346 4.367 -0.192 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.397 4.907 1.867 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.954 5.509 2.400 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.742 7.252 1.175 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.195 6.803 0.305 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.819 5.231 -1.109 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.622 5.784 -0.278 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.158 7.294 -2.182 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.575 7.045 -2.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.292 9.247 -1.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.683 8.424 -0.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.928 8.860 -0.460 1.00 0.00 H new ATOM 445 N ARG A 33 4.491 4.174 0.954 1.00 0.00 N ATOM 446 CA ARG A 33 5.842 3.829 1.423 1.00 0.00 C ATOM 447 C ARG A 33 6.252 4.530 2.724 1.00 0.00 C ATOM 448 O ARG A 33 5.419 4.868 3.558 1.00 0.00 O ATOM 449 CB ARG A 33 6.853 4.194 0.322 1.00 0.00 C ATOM 450 CG ARG A 33 7.050 3.118 -0.734 1.00 0.00 C ATOM 451 CD ARG A 33 7.222 3.706 -2.136 1.00 0.00 C ATOM 452 NE ARG A 33 8.170 4.829 -2.192 1.00 0.00 N ATOM 453 CZ ARG A 33 9.487 4.738 -1.995 1.00 0.00 C ATOM 454 NH1 ARG A 33 10.052 3.572 -1.686 1.00 0.00 N ATOM 455 NH2 ARG A 33 10.242 5.821 -2.119 1.00 0.00 N ATOM 0 H ARG A 33 4.482 4.835 0.178 1.00 0.00 H new ATOM 0 HA ARG A 33 5.835 2.760 1.637 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.523 5.110 -0.168 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.815 4.410 0.787 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.927 2.521 -0.482 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.193 2.444 -0.727 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.562 2.921 -2.811 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.252 4.042 -2.501 1.00 0.00 H new ATOM 0 HE ARG A 33 7.790 5.753 -2.398 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.477 2.734 -1.597 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.060 3.517 -1.538 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.815 6.715 -2.363 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.249 5.760 -1.970 1.00 0.00 H new ATOM 469 N ASN A 34 7.567 4.723 2.868 1.00 0.00 N ATOM 470 CA ASN A 34 8.178 5.360 4.038 1.00 0.00 C ATOM 471 C ASN A 34 9.450 6.061 3.595 1.00 0.00 C ATOM 472 O ASN A 34 10.070 5.642 2.615 1.00 0.00 O ATOM 473 CB ASN A 34 8.505 4.326 5.096 1.00 0.00 C ATOM 474 CG ASN A 34 7.318 3.939 5.947 1.00 0.00 C ATOM 475 OD1 ASN A 34 6.668 4.785 6.558 1.00 0.00 O ATOM 476 ND2 ASN A 34 7.047 2.647 6.004 1.00 0.00 N ATOM 0 H ASN A 34 8.247 4.436 2.164 1.00 0.00 H new ATOM 0 HA ASN A 34 7.480 6.079 4.467 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.901 3.434 4.611 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.293 4.714 5.741 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.269 2.314 6.573 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.616 1.983 5.479 1.00 0.00 H new ATOM 483 N GLY A 35 9.804 7.163 4.257 1.00 0.00 N ATOM 484 CA GLY A 35 10.970 7.944 3.845 1.00 0.00 C ATOM 485 C GLY A 35 10.565 8.843 2.696 1.00 0.00 C ATOM 486 O GLY A 35 10.864 10.034 2.658 1.00 0.00 O ATOM 0 H GLY A 35 9.308 7.531 5.069 1.00 0.00 H new ATOM 0 HA2 GLY A 35 11.341 8.539 4.679 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.781 7.282 3.540 1.00 0.00 H new ATOM 490 N ASP A 36 9.800 8.229 1.818 1.00 0.00 N ATOM 491 CA ASP A 36 9.191 8.844 0.657 1.00 0.00 C ATOM 492 C ASP A 36 7.826 8.159 0.483 1.00 0.00 C ATOM 493 O ASP A 36 7.550 7.503 -0.522 1.00 0.00 O ATOM 494 CB ASP A 36 10.087 8.657 -0.577 1.00 0.00 C ATOM 495 CG ASP A 36 9.417 9.060 -1.878 1.00 0.00 C ATOM 496 OD1 ASP A 36 9.004 10.228 -2.005 1.00 0.00 O ATOM 497 OD2 ASP A 36 9.310 8.190 -2.776 1.00 0.00 O ATOM 0 H ASP A 36 9.575 7.237 1.899 1.00 0.00 H new ATOM 0 HA ASP A 36 9.066 9.920 0.781 1.00 0.00 H new ATOM 0 HB2 ASP A 36 10.996 9.244 -0.448 1.00 0.00 H new ATOM 0 HB3 ASP A 36 10.389 7.612 -0.642 1.00 0.00 H new ATOM 502 N PRO A 37 6.975 8.211 1.538 1.00 0.00 N ATOM 503 CA PRO A 37 5.665 7.535 1.556 1.00 0.00 C ATOM 504 C PRO A 37 4.724 7.993 0.458 1.00 0.00 C ATOM 505 O PRO A 37 4.052 9.022 0.554 1.00 0.00 O ATOM 506 CB PRO A 37 5.144 7.866 2.967 1.00 0.00 C ATOM 507 CG PRO A 37 6.415 7.953 3.718 1.00 0.00 C ATOM 508 CD PRO A 37 7.227 8.848 2.846 1.00 0.00 C ATOM 0 HA PRO A 37 5.742 6.466 1.359 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.584 8.801 2.992 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.486 7.090 3.357 1.00 0.00 H new ATOM 0 HG2 PRO A 37 6.273 8.372 4.714 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.881 6.976 3.847 1.00 0.00 H new ATOM 0 HD2 PRO A 37 6.889 9.884 2.879 1.00 0.00 H new ATOM 0 HD3 PRO A 37 8.283 8.849 3.115 1.00 0.00 H new