USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 255 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 24 SER OG : rot 130:sc= 0.353 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.0213 X(o=0.33,f=0.35) USER MOD Set 2.1: A 13 ASN : amide:sc= 0.665 K(o=1.4,f=-4.5) USER MOD Set 2.2: A 15 LYS NZ :NH3+ 149:sc= 0.749 (180deg=-0.0637) USER MOD Single : A 8 LYS NZ :NH3+ -166:sc= -0.0478 (180deg=-0.294) USER MOD Single : A 17 CYS SG : rot 59:sc= 0.223 USER MOD Single : A 20 ASN :FLIP amide:sc=-0.00524 F(o=-0.83,f=-0.0052) USER MOD Single : A 31 LYS NZ :NH3+ -173:sc= 1.27 (180deg=1.16) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 3 -5.394 7.354 0.108 1.00 0.00 N ATOM 26 CA LEU A 3 -4.917 6.556 1.214 1.00 0.00 C ATOM 27 C LEU A 3 -3.586 5.908 0.884 1.00 0.00 C ATOM 28 O LEU A 3 -3.237 5.734 -0.294 1.00 0.00 O ATOM 29 CB LEU A 3 -5.931 5.481 1.574 1.00 0.00 C ATOM 30 CG LEU A 3 -7.361 5.940 1.845 1.00 0.00 C ATOM 31 CD1 LEU A 3 -8.221 4.751 2.218 1.00 0.00 C ATOM 32 CD2 LEU A 3 -7.408 7.009 2.931 1.00 0.00 C ATOM 0 HA LEU A 3 -4.781 7.221 2.067 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.957 4.754 0.762 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.570 4.957 2.459 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.756 6.389 0.934 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.240 5.085 2.410 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.223 4.032 1.399 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.819 4.278 3.114 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.441 7.313 3.098 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.994 6.607 3.856 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.822 7.873 2.617 1.00 0.00 H new ATOM 44 N GLY A 4 -2.877 5.539 1.917 1.00 0.00 N ATOM 45 CA GLY A 4 -1.591 4.922 1.810 1.00 0.00 C ATOM 46 C GLY A 4 -0.947 4.897 3.162 1.00 0.00 C ATOM 47 O GLY A 4 -1.217 3.996 3.951 1.00 0.00 O ATOM 0 H GLY A 4 -3.190 5.664 2.880 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.691 3.908 1.422 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.967 5.472 1.106 1.00 0.00 H new ATOM 51 N ALA A 5 -0.095 5.889 3.413 1.00 0.00 N ATOM 52 CA ALA A 5 0.548 6.172 4.719 1.00 0.00 C ATOM 53 C ALA A 5 1.077 4.943 5.475 1.00 0.00 C ATOM 54 O ALA A 5 1.091 4.942 6.719 1.00 0.00 O ATOM 55 CB ALA A 5 -0.401 6.961 5.600 1.00 0.00 C ATOM 0 H ALA A 5 0.186 6.552 2.690 1.00 0.00 H new ATOM 0 HA ALA A 5 1.437 6.756 4.480 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.077 7.166 6.558 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.653 7.902 5.112 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.310 6.383 5.765 1.00 0.00 H new ATOM 61 N PHE A 6 1.548 3.937 4.738 1.00 0.00 N ATOM 62 CA PHE A 6 2.130 2.713 5.308 1.00 0.00 C ATOM 63 C PHE A 6 1.117 1.941 6.165 1.00 0.00 C ATOM 64 O PHE A 6 1.492 1.213 7.086 1.00 0.00 O ATOM 65 CB PHE A 6 3.410 3.041 6.106 1.00 0.00 C ATOM 66 CG PHE A 6 4.455 3.747 5.281 1.00 0.00 C ATOM 67 CD1 PHE A 6 4.562 5.131 5.306 1.00 0.00 C ATOM 68 CD2 PHE A 6 5.313 3.033 4.472 1.00 0.00 C ATOM 69 CE1 PHE A 6 5.507 5.777 4.539 1.00 0.00 C ATOM 70 CE2 PHE A 6 6.261 3.673 3.706 1.00 0.00 C ATOM 71 CZ PHE A 6 6.358 5.047 3.739 1.00 0.00 C ATOM 0 H PHE A 6 1.538 3.945 3.718 1.00 0.00 H new ATOM 0 HA PHE A 6 2.403 2.060 4.479 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.148 3.664 6.961 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.831 2.117 6.502 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.898 5.707 5.933 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.240 1.956 4.439 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.580 6.854 4.565 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.928 3.099 3.080 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.101 5.551 3.138 1.00 0.00 H new ATOM 81 N ARG A 7 -0.163 2.078 5.823 1.00 0.00 N ATOM 82 CA ARG A 7 -1.232 1.365 6.514 1.00 0.00 C ATOM 83 C ARG A 7 -1.124 -0.121 6.286 1.00 0.00 C ATOM 84 O ARG A 7 -0.750 -0.557 5.196 1.00 0.00 O ATOM 85 CB ARG A 7 -2.608 1.848 6.054 1.00 0.00 C ATOM 86 CG ARG A 7 -3.046 3.181 6.632 1.00 0.00 C ATOM 87 CD ARG A 7 -3.279 3.078 8.135 1.00 0.00 C ATOM 88 NE ARG A 7 -4.283 2.057 8.474 1.00 0.00 N ATOM 89 CZ ARG A 7 -4.721 1.765 9.714 1.00 0.00 C ATOM 90 NH1 ARG A 7 -4.324 2.485 10.774 1.00 0.00 N ATOM 91 NH2 ARG A 7 -5.571 0.761 9.879 1.00 0.00 N ATOM 0 H ARG A 7 -0.485 2.681 5.066 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.122 1.573 7.578 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.605 1.924 4.967 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.349 1.093 6.319 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.286 3.936 6.430 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.961 3.511 6.141 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.338 2.839 8.631 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.604 4.046 8.518 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.683 1.523 7.702 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.681 3.267 10.648 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.665 2.251 11.706 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.885 0.221 9.073 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.911 0.529 10.812 1.00 0.00 H new ATOM 105 N LYS A 8 -1.439 -0.893 7.313 1.00 0.00 N ATOM 106 CA LYS A 8 -1.416 -2.335 7.219 1.00 0.00 C ATOM 107 C LYS A 8 -2.653 -2.792 6.481 1.00 0.00 C ATOM 108 O LYS A 8 -3.775 -2.759 7.012 1.00 0.00 O ATOM 109 CB LYS A 8 -1.326 -2.969 8.600 1.00 0.00 C ATOM 110 CG LYS A 8 -0.114 -2.509 9.379 1.00 0.00 C ATOM 111 CD LYS A 8 -0.047 -3.141 10.750 1.00 0.00 C ATOM 112 CE LYS A 8 1.166 -2.648 11.523 1.00 0.00 C ATOM 113 NZ LYS A 8 2.431 -2.960 10.828 1.00 0.00 N ATOM 0 H LYS A 8 -1.716 -0.536 8.228 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.532 -2.653 6.667 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.227 -2.729 9.164 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.295 -4.054 8.495 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.790 -2.756 8.822 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.139 -1.424 9.481 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.955 -2.908 11.306 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.003 -4.226 10.652 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.089 -1.571 11.669 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.175 -3.104 12.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.228 -2.827 11.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.413 -3.947 10.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.544 -2.326 10.011 1.00 0.00 H new ATOM 127 N CYS A 9 -2.445 -3.158 5.273 1.00 0.00 N ATOM 128 CA CYS A 9 -3.481 -3.503 4.348 1.00 0.00 C ATOM 129 C CYS A 9 -3.417 -4.959 3.944 1.00 0.00 C ATOM 130 O CYS A 9 -2.495 -5.696 4.339 1.00 0.00 O ATOM 131 CB CYS A 9 -3.256 -2.630 3.130 1.00 0.00 C ATOM 132 SG CYS A 9 -1.469 -2.429 2.765 1.00 0.00 S ATOM 0 H CYS A 9 -1.509 -3.232 4.874 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.460 -3.347 4.802 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.757 -3.071 2.268 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.707 -1.651 3.295 1.00 0.00 H new ATOM 137 N ILE A 10 -4.411 -5.375 3.197 1.00 0.00 N ATOM 138 CA ILE A 10 -4.434 -6.669 2.579 1.00 0.00 C ATOM 139 C ILE A 10 -3.782 -6.478 1.217 1.00 0.00 C ATOM 140 O ILE A 10 -4.262 -5.679 0.436 1.00 0.00 O ATOM 141 CB ILE A 10 -5.893 -7.162 2.361 1.00 0.00 C ATOM 142 CG1 ILE A 10 -6.657 -7.190 3.690 1.00 0.00 C ATOM 143 CG2 ILE A 10 -5.907 -8.544 1.700 1.00 0.00 C ATOM 144 CD1 ILE A 10 -8.113 -7.577 3.549 1.00 0.00 C ATOM 0 H ILE A 10 -5.238 -4.811 3.001 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.924 -7.403 3.203 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.393 -6.461 1.693 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.168 -7.892 4.365 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.596 -6.206 4.155 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.938 -8.869 1.557 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.406 -8.490 0.733 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.387 -9.258 2.339 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.587 -7.575 4.531 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.618 -6.861 2.900 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.184 -8.574 3.114 1.00 0.00 H new ATOM 156 N PRO A 11 -2.684 -7.167 0.927 1.00 0.00 N ATOM 157 CA PRO A 11 -1.947 -6.998 -0.339 1.00 0.00 C ATOM 158 C PRO A 11 -2.812 -7.203 -1.603 1.00 0.00 C ATOM 159 O PRO A 11 -2.576 -6.576 -2.636 1.00 0.00 O ATOM 160 CB PRO A 11 -0.851 -8.054 -0.262 1.00 0.00 C ATOM 161 CG PRO A 11 -0.673 -8.320 1.190 1.00 0.00 C ATOM 162 CD PRO A 11 -2.024 -8.142 1.815 1.00 0.00 C ATOM 0 HA PRO A 11 -1.578 -5.977 -0.438 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.137 -8.960 -0.797 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.074 -7.696 -0.714 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.296 -9.329 1.358 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.052 -7.632 1.626 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.574 -9.082 1.859 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.949 -7.769 2.836 1.00 0.00 H new ATOM 170 N ASP A 12 -3.812 -8.065 -1.519 1.00 0.00 N ATOM 171 CA ASP A 12 -4.687 -8.310 -2.676 1.00 0.00 C ATOM 172 C ASP A 12 -5.892 -7.389 -2.718 1.00 0.00 C ATOM 173 O ASP A 12 -6.659 -7.405 -3.686 1.00 0.00 O ATOM 174 CB ASP A 12 -5.108 -9.779 -2.819 1.00 0.00 C ATOM 175 CG ASP A 12 -3.978 -10.660 -3.284 1.00 0.00 C ATOM 176 OD1 ASP A 12 -3.322 -11.306 -2.454 1.00 0.00 O ATOM 177 OD2 ASP A 12 -3.691 -10.691 -4.500 1.00 0.00 O ATOM 0 H ASP A 12 -4.043 -8.602 -0.683 1.00 0.00 H new ATOM 0 HA ASP A 12 -4.070 -8.071 -3.542 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -5.477 -10.143 -1.860 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -5.934 -9.850 -3.526 1.00 0.00 H new ATOM 182 N ASN A 13 -6.057 -6.581 -1.694 1.00 0.00 N ATOM 183 CA ASN A 13 -7.141 -5.607 -1.648 1.00 0.00 C ATOM 184 C ASN A 13 -6.765 -4.489 -0.727 1.00 0.00 C ATOM 185 O ASN A 13 -7.156 -4.464 0.443 1.00 0.00 O ATOM 186 CB ASN A 13 -8.504 -6.209 -1.223 1.00 0.00 C ATOM 187 CG ASN A 13 -9.657 -5.182 -1.278 1.00 0.00 C ATOM 188 OD1 ASN A 13 -9.967 -4.493 -0.293 1.00 0.00 O ATOM 189 ND2 ASN A 13 -10.286 -5.065 -2.422 1.00 0.00 N ATOM 0 H ASN A 13 -5.452 -6.575 -0.873 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.277 -5.240 -2.665 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.742 -7.051 -1.873 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.422 -6.602 -0.210 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -11.050 -4.396 -2.518 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -10.012 -5.643 -3.216 1.00 0.00 H new ATOM 196 N ASP A 14 -5.896 -3.646 -1.184 1.00 0.00 N ATOM 197 CA ASP A 14 -5.552 -2.498 -0.411 1.00 0.00 C ATOM 198 C ASP A 14 -6.431 -1.384 -0.808 1.00 0.00 C ATOM 199 O ASP A 14 -7.044 -1.421 -1.882 1.00 0.00 O ATOM 200 CB ASP A 14 -4.068 -2.089 -0.520 1.00 0.00 C ATOM 201 CG ASP A 14 -3.589 -1.576 -1.886 1.00 0.00 C ATOM 202 OD1 ASP A 14 -4.056 -0.519 -2.366 1.00 0.00 O ATOM 203 OD2 ASP A 14 -2.685 -2.214 -2.471 1.00 0.00 O ATOM 0 H ASP A 14 -5.416 -3.729 -2.080 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.699 -2.755 0.638 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.874 -1.313 0.221 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.458 -2.950 -0.247 1.00 0.00 H new ATOM 208 N LYS A 15 -6.560 -0.435 0.031 1.00 0.00 N ATOM 209 CA LYS A 15 -7.283 0.729 -0.307 1.00 0.00 C ATOM 210 C LYS A 15 -6.324 1.865 -0.175 1.00 0.00 C ATOM 211 O LYS A 15 -6.190 2.459 0.882 1.00 0.00 O ATOM 212 CB LYS A 15 -8.513 0.884 0.599 1.00 0.00 C ATOM 213 CG LYS A 15 -9.520 -0.259 0.448 1.00 0.00 C ATOM 214 CD LYS A 15 -10.672 -0.132 1.422 1.00 0.00 C ATOM 215 CE LYS A 15 -11.711 -1.232 1.221 1.00 0.00 C ATOM 216 NZ LYS A 15 -11.168 -2.599 1.430 1.00 0.00 N ATOM 0 H LYS A 15 -6.169 -0.439 0.973 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.675 0.688 -1.323 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.187 0.938 1.638 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.008 1.828 0.371 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.906 -0.270 -0.571 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.014 -1.211 0.607 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.291 -0.174 2.442 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.146 0.842 1.299 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -12.540 -1.069 1.909 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.116 -1.160 0.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.919 -3.218 1.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.819 -2.976 0.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.386 -2.561 2.114 1.00 0.00 H new ATOM 230 N CYS A 16 -5.601 2.091 -1.242 1.00 0.00 N ATOM 231 CA CYS A 16 -4.565 3.072 -1.325 1.00 0.00 C ATOM 232 C CYS A 16 -4.503 3.555 -2.758 1.00 0.00 C ATOM 233 O CYS A 16 -5.100 2.927 -3.645 1.00 0.00 O ATOM 234 CB CYS A 16 -3.213 2.451 -0.877 1.00 0.00 C ATOM 235 SG CYS A 16 -3.201 1.910 0.882 1.00 0.00 S ATOM 0 H CYS A 16 -5.729 1.571 -2.110 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.770 3.915 -0.665 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.986 1.596 -1.514 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.418 3.181 -1.030 1.00 0.00 H new ATOM 240 N CYS A 17 -3.847 4.656 -2.999 1.00 0.00 N ATOM 241 CA CYS A 17 -3.789 5.218 -4.340 1.00 0.00 C ATOM 242 C CYS A 17 -2.798 4.496 -5.263 1.00 0.00 C ATOM 243 O CYS A 17 -1.656 4.929 -5.431 1.00 0.00 O ATOM 244 CB CYS A 17 -3.474 6.704 -4.286 1.00 0.00 C ATOM 245 SG CYS A 17 -4.627 7.653 -3.262 1.00 0.00 S ATOM 0 H CYS A 17 -3.342 5.189 -2.292 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.778 5.071 -4.773 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.463 6.839 -3.901 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.485 7.106 -5.299 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.617 7.185 -2.049 1.00 0.00 H new ATOM 250 N ARG A 18 -3.225 3.391 -5.835 1.00 0.00 N ATOM 251 CA ARG A 18 -2.413 2.662 -6.792 1.00 0.00 C ATOM 252 C ARG A 18 -2.404 3.426 -8.118 1.00 0.00 C ATOM 253 O ARG A 18 -3.370 4.117 -8.434 1.00 0.00 O ATOM 254 CB ARG A 18 -2.934 1.234 -7.013 1.00 0.00 C ATOM 255 CG ARG A 18 -2.790 0.293 -5.830 1.00 0.00 C ATOM 256 CD ARG A 18 -3.213 -1.112 -6.228 1.00 0.00 C ATOM 257 NE ARG A 18 -2.993 -2.092 -5.167 1.00 0.00 N ATOM 258 CZ ARG A 18 -2.885 -3.418 -5.343 1.00 0.00 C ATOM 259 NH1 ARG A 18 -3.051 -3.964 -6.548 1.00 0.00 N ATOM 260 NH2 ARG A 18 -2.631 -4.183 -4.293 1.00 0.00 N ATOM 0 H ARG A 18 -4.138 2.973 -5.653 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.401 2.581 -6.394 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.988 1.289 -7.284 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.408 0.802 -7.864 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.756 0.286 -5.484 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.402 0.644 -4.999 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.269 -1.106 -6.497 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.659 -1.415 -7.117 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.915 -1.739 -4.213 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.263 -3.372 -7.351 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.966 -4.974 -6.667 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.521 -3.762 -3.370 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.545 -5.193 -4.407 1.00 0.00 H new ATOM 274 N PRO A 19 -1.333 3.334 -8.911 1.00 0.00 N ATOM 275 CA PRO A 19 -0.162 2.517 -8.620 1.00 0.00 C ATOM 276 C PRO A 19 0.962 3.311 -7.944 1.00 0.00 C ATOM 277 O PRO A 19 2.111 2.926 -8.008 1.00 0.00 O ATOM 278 CB PRO A 19 0.265 2.088 -10.021 1.00 0.00 C ATOM 279 CG PRO A 19 -0.081 3.255 -10.899 1.00 0.00 C ATOM 280 CD PRO A 19 -1.188 4.021 -10.206 1.00 0.00 C ATOM 0 HA PRO A 19 -0.376 1.702 -7.928 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.331 1.866 -10.059 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.260 1.186 -10.336 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.790 3.892 -11.054 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.405 2.914 -11.882 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.926 5.071 -10.075 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.114 3.993 -10.780 1.00 0.00 H new ATOM 288 N ASN A 20 0.615 4.399 -7.290 1.00 0.00 N ATOM 289 CA ASN A 20 1.609 5.229 -6.616 1.00 0.00 C ATOM 290 C ASN A 20 1.886 4.698 -5.224 1.00 0.00 C ATOM 291 O ASN A 20 3.045 4.613 -4.782 1.00 0.00 O ATOM 292 CB ASN A 20 1.154 6.695 -6.549 1.00 0.00 C ATOM 293 CG ASN A 20 1.113 7.398 -7.905 1.00 0.00 C ATOM 294 OD1 ASN A 20 2.045 7.099 -8.774 1.00 0.00 O flip ATOM 295 ND2 ASN A 20 0.256 8.247 -8.143 1.00 0.00 N flip ATOM 0 H ASN A 20 -0.345 4.735 -7.207 1.00 0.00 H new ATOM 0 HA ASN A 20 2.531 5.188 -7.197 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.161 6.736 -6.100 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.826 7.243 -5.888 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.458 8.460 -7.447 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.260 8.739 -9.037 1.00 0.00 H new ATOM 302 N LEU A 21 0.826 4.342 -4.545 1.00 0.00 N ATOM 303 CA LEU A 21 0.882 3.787 -3.222 1.00 0.00 C ATOM 304 C LEU A 21 0.315 2.401 -3.317 1.00 0.00 C ATOM 305 O LEU A 21 -0.839 2.229 -3.708 1.00 0.00 O ATOM 306 CB LEU A 21 0.037 4.643 -2.266 1.00 0.00 C ATOM 307 CG LEU A 21 0.384 6.144 -2.275 1.00 0.00 C ATOM 308 CD1 LEU A 21 -0.575 6.944 -1.424 1.00 0.00 C ATOM 309 CD2 LEU A 21 1.795 6.351 -1.788 1.00 0.00 C ATOM 0 H LEU A 21 -0.123 4.433 -4.908 1.00 0.00 H new ATOM 0 HA LEU A 21 1.902 3.766 -2.839 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.015 4.525 -2.526 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.159 4.261 -1.252 1.00 0.00 H new ATOM 0 HG LEU A 21 0.296 6.498 -3.302 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.298 7.998 -1.456 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.588 6.824 -1.807 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.532 6.588 -0.395 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.031 7.415 -1.798 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.889 5.968 -0.772 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.487 5.820 -2.441 1.00 0.00 H new ATOM 321 N VAL A 22 1.105 1.423 -2.995 1.00 0.00 N ATOM 322 CA VAL A 22 0.703 0.041 -3.176 1.00 0.00 C ATOM 323 C VAL A 22 1.038 -0.756 -1.932 1.00 0.00 C ATOM 324 O VAL A 22 2.073 -0.511 -1.291 1.00 0.00 O ATOM 325 CB VAL A 22 1.441 -0.607 -4.399 1.00 0.00 C ATOM 326 CG1 VAL A 22 0.975 -2.029 -4.645 1.00 0.00 C ATOM 327 CG2 VAL A 22 1.284 0.228 -5.667 1.00 0.00 C ATOM 0 H VAL A 22 2.039 1.546 -2.603 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.371 0.026 -3.360 1.00 0.00 H new ATOM 0 HB VAL A 22 2.500 -0.634 -4.143 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.509 -2.444 -5.500 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.176 -2.636 -3.762 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.096 -2.031 -4.850 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.810 -0.257 -6.489 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.226 0.317 -5.915 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.703 1.221 -5.503 1.00 0.00 H new ATOM 337 N CYS A 23 0.169 -1.667 -1.574 1.00 0.00 N ATOM 338 CA CYS A 23 0.400 -2.539 -0.457 1.00 0.00 C ATOM 339 C CYS A 23 1.442 -3.570 -0.863 1.00 0.00 C ATOM 340 O CYS A 23 1.154 -4.498 -1.629 1.00 0.00 O ATOM 341 CB CYS A 23 -0.907 -3.214 -0.067 1.00 0.00 C ATOM 342 SG CYS A 23 -0.937 -3.985 1.577 1.00 0.00 S ATOM 0 H CYS A 23 -0.719 -1.823 -2.051 1.00 0.00 H new ATOM 0 HA CYS A 23 0.765 -1.978 0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.705 -2.473 -0.115 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.136 -3.978 -0.810 1.00 0.00 H new ATOM 347 N SER A 24 2.662 -3.373 -0.403 1.00 0.00 N ATOM 348 CA SER A 24 3.765 -4.235 -0.738 1.00 0.00 C ATOM 349 C SER A 24 3.581 -5.624 -0.131 1.00 0.00 C ATOM 350 O SER A 24 3.098 -5.762 0.982 1.00 0.00 O ATOM 351 CB SER A 24 5.061 -3.594 -0.222 1.00 0.00 C ATOM 352 OG SER A 24 6.198 -4.436 -0.385 1.00 0.00 O ATOM 0 H SER A 24 2.912 -2.603 0.218 1.00 0.00 H new ATOM 0 HA SER A 24 3.813 -4.355 -1.820 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.231 -2.655 -0.750 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.944 -3.350 0.834 1.00 0.00 H new ATOM 0 HG SER A 24 6.919 -3.932 -0.818 1.00 0.00 H new ATOM 358 N ARG A 25 3.973 -6.641 -0.875 1.00 0.00 N ATOM 359 CA ARG A 25 3.915 -8.024 -0.416 1.00 0.00 C ATOM 360 C ARG A 25 4.975 -8.229 0.647 1.00 0.00 C ATOM 361 O ARG A 25 4.763 -8.930 1.648 1.00 0.00 O ATOM 362 CB ARG A 25 4.188 -8.975 -1.595 1.00 0.00 C ATOM 363 CG ARG A 25 3.184 -8.858 -2.724 1.00 0.00 C ATOM 364 CD ARG A 25 1.839 -9.410 -2.311 1.00 0.00 C ATOM 365 NE ARG A 25 0.787 -9.051 -3.255 1.00 0.00 N ATOM 366 CZ ARG A 25 -0.390 -9.661 -3.366 1.00 0.00 C ATOM 367 NH1 ARG A 25 -0.640 -10.781 -2.690 1.00 0.00 N ATOM 368 NH2 ARG A 25 -1.318 -9.153 -4.158 1.00 0.00 N ATOM 0 H ARG A 25 4.343 -6.535 -1.820 1.00 0.00 H new ATOM 0 HA ARG A 25 2.927 -8.234 -0.007 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.185 -8.775 -1.987 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.189 -10.001 -1.228 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.079 -7.813 -3.015 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.550 -9.397 -3.598 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.901 -10.495 -2.233 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.581 -9.034 -1.321 1.00 0.00 H new ATOM 0 HE ARG A 25 0.969 -8.267 -3.882 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.074 -11.179 -2.080 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.546 -11.241 -2.782 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.130 -8.297 -4.680 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.222 -9.617 -4.247 1.00 0.00 H new ATOM 382 N LEU A 26 6.091 -7.569 0.442 1.00 0.00 N ATOM 383 CA LEU A 26 7.236 -7.679 1.314 1.00 0.00 C ATOM 384 C LEU A 26 7.015 -6.886 2.582 1.00 0.00 C ATOM 385 O LEU A 26 7.094 -7.421 3.684 1.00 0.00 O ATOM 386 CB LEU A 26 8.479 -7.145 0.610 1.00 0.00 C ATOM 387 CG LEU A 26 8.853 -7.796 -0.717 1.00 0.00 C ATOM 388 CD1 LEU A 26 10.062 -7.102 -1.302 1.00 0.00 C ATOM 389 CD2 LEU A 26 9.127 -9.285 -0.537 1.00 0.00 C ATOM 0 H LEU A 26 6.230 -6.934 -0.344 1.00 0.00 H new ATOM 0 HA LEU A 26 7.374 -8.731 1.565 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.339 -6.078 0.437 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.325 -7.249 1.289 1.00 0.00 H new ATOM 0 HG LEU A 26 8.014 -7.692 -1.405 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.327 -7.570 -2.250 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.832 -6.049 -1.468 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.900 -7.186 -0.610 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.391 -9.725 -1.498 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.951 -9.421 0.163 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.235 -9.775 -0.147 1.00 0.00 H new ATOM 401 N HIS A 27 6.699 -5.618 2.417 1.00 0.00 N ATOM 402 CA HIS A 27 6.567 -4.710 3.554 1.00 0.00 C ATOM 403 C HIS A 27 5.210 -4.812 4.221 1.00 0.00 C ATOM 404 O HIS A 27 5.033 -4.323 5.339 1.00 0.00 O ATOM 405 CB HIS A 27 6.863 -3.265 3.153 1.00 0.00 C ATOM 406 CG HIS A 27 8.273 -3.027 2.706 1.00 0.00 C ATOM 407 ND1 HIS A 27 9.252 -2.507 3.512 1.00 0.00 N ATOM 408 CD2 HIS A 27 8.859 -3.240 1.501 1.00 0.00 C ATOM 409 CE1 HIS A 27 10.373 -2.416 2.805 1.00 0.00 C ATOM 410 NE2 HIS A 27 10.190 -2.850 1.566 1.00 0.00 N ATOM 0 H HIS A 27 6.527 -5.186 1.509 1.00 0.00 H new ATOM 0 HA HIS A 27 7.312 -5.023 4.286 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.186 -2.977 2.349 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.648 -2.614 4.000 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.368 -3.648 0.630 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.309 -2.038 3.189 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.882 -2.889 0.817 1.00 0.00 H new ATOM 418 N ARG A 28 4.268 -5.462 3.530 1.00 0.00 N ATOM 419 CA ARG A 28 2.885 -5.703 3.993 1.00 0.00 C ATOM 420 C ARG A 28 2.170 -4.431 4.473 1.00 0.00 C ATOM 421 O ARG A 28 1.392 -4.445 5.453 1.00 0.00 O ATOM 422 CB ARG A 28 2.774 -6.899 4.986 1.00 0.00 C ATOM 423 CG ARG A 28 3.598 -6.798 6.259 1.00 0.00 C ATOM 424 CD ARG A 28 3.409 -8.003 7.139 1.00 0.00 C ATOM 425 NE ARG A 28 3.840 -9.247 6.494 1.00 0.00 N ATOM 426 CZ ARG A 28 3.325 -10.450 6.746 1.00 0.00 C ATOM 427 NH1 ARG A 28 2.239 -10.571 7.510 1.00 0.00 N ATOM 428 NH2 ARG A 28 3.877 -11.521 6.205 1.00 0.00 N ATOM 0 H ARG A 28 4.446 -5.850 2.603 1.00 0.00 H new ATOM 0 HA ARG A 28 2.330 -6.014 3.108 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.727 -7.016 5.265 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.067 -7.808 4.460 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.653 -6.696 6.003 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.314 -5.899 6.806 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.970 -7.864 8.063 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.357 -8.086 7.414 1.00 0.00 H new ATOM 0 HE ARG A 28 4.588 -9.187 5.803 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.798 -9.740 7.905 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.849 -11.494 7.700 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.692 -11.424 5.599 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.489 -12.445 6.393 1.00 0.00 H new ATOM 442 N TRP A 29 2.422 -3.350 3.762 1.00 0.00 N ATOM 443 CA TRP A 29 1.788 -2.073 3.990 1.00 0.00 C ATOM 444 C TRP A 29 1.813 -1.266 2.703 1.00 0.00 C ATOM 445 O TRP A 29 2.585 -1.595 1.779 1.00 0.00 O ATOM 446 CB TRP A 29 2.438 -1.272 5.160 1.00 0.00 C ATOM 447 CG TRP A 29 3.913 -0.914 5.024 1.00 0.00 C ATOM 448 CD1 TRP A 29 4.551 -0.366 3.944 1.00 0.00 C ATOM 449 CD2 TRP A 29 4.904 -1.015 6.051 1.00 0.00 C ATOM 450 NE1 TRP A 29 5.880 -0.174 4.226 1.00 0.00 N ATOM 451 CE2 TRP A 29 6.117 -0.555 5.512 1.00 0.00 C ATOM 452 CE3 TRP A 29 4.886 -1.466 7.369 1.00 0.00 C ATOM 453 CZ2 TRP A 29 7.291 -0.530 6.245 1.00 0.00 C ATOM 454 CZ3 TRP A 29 6.053 -1.438 8.096 1.00 0.00 C ATOM 455 CH2 TRP A 29 7.241 -0.973 7.531 1.00 0.00 C ATOM 0 H TRP A 29 3.090 -3.338 2.991 1.00 0.00 H new ATOM 0 HA TRP A 29 0.758 -2.262 4.291 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.876 -0.347 5.289 1.00 0.00 H new ATOM 0 HB3 TRP A 29 2.314 -1.851 6.075 1.00 0.00 H new ATOM 0 HD1 TRP A 29 4.077 -0.120 3.005 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.577 0.194 3.578 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.971 -1.831 7.812 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.213 -0.172 5.812 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 6.050 -1.781 9.120 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.141 -0.964 8.128 1.00 0.00 H new ATOM 466 N CYS A 30 0.991 -0.248 2.622 1.00 0.00 N ATOM 467 CA CYS A 30 0.974 0.632 1.464 1.00 0.00 C ATOM 468 C CYS A 30 2.172 1.544 1.446 1.00 0.00 C ATOM 469 O CYS A 30 2.229 2.539 2.178 1.00 0.00 O ATOM 470 CB CYS A 30 -0.300 1.445 1.404 1.00 0.00 C ATOM 471 SG CYS A 30 -1.780 0.490 0.998 1.00 0.00 S ATOM 0 H CYS A 30 0.317 -0.002 3.347 1.00 0.00 H new ATOM 0 HA CYS A 30 1.016 -0.006 0.581 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.451 1.933 2.367 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.178 2.235 0.663 1.00 0.00 H new ATOM 476 N LYS A 31 3.120 1.208 0.618 1.00 0.00 N ATOM 477 CA LYS A 31 4.332 1.954 0.520 1.00 0.00 C ATOM 478 C LYS A 31 4.379 2.662 -0.821 1.00 0.00 C ATOM 479 O LYS A 31 3.543 2.401 -1.709 1.00 0.00 O ATOM 480 CB LYS A 31 5.564 1.039 0.678 1.00 0.00 C ATOM 481 CG LYS A 31 5.895 0.157 -0.527 1.00 0.00 C ATOM 482 CD LYS A 31 7.165 -0.667 -0.290 1.00 0.00 C ATOM 483 CE LYS A 31 8.430 0.196 -0.079 1.00 0.00 C ATOM 484 NZ LYS A 31 8.829 0.967 -1.283 1.00 0.00 N ATOM 0 H LYS A 31 3.069 0.405 -0.009 1.00 0.00 H new ATOM 0 HA LYS A 31 4.355 2.688 1.326 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.431 1.662 0.897 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.407 0.395 1.544 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.059 -0.512 -0.730 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.025 0.781 -1.411 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.019 -1.302 0.583 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.324 -1.328 -1.142 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.254 0.888 0.744 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.256 -0.450 0.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.745 1.428 -1.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.912 0.323 -2.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.110 1.690 -1.486 1.00 0.00 H new ATOM 498 N TYR A 32 5.334 3.534 -0.964 1.00 0.00 N ATOM 499 CA TYR A 32 5.553 4.244 -2.192 1.00 0.00 C ATOM 500 C TYR A 32 6.388 3.362 -3.079 1.00 0.00 C ATOM 501 O TYR A 32 7.391 2.797 -2.624 1.00 0.00 O ATOM 502 CB TYR A 32 6.294 5.569 -1.930 1.00 0.00 C ATOM 503 CG TYR A 32 5.511 6.589 -1.123 1.00 0.00 C ATOM 504 CD1 TYR A 32 5.278 6.415 0.236 1.00 0.00 C ATOM 505 CD2 TYR A 32 5.011 7.726 -1.728 1.00 0.00 C ATOM 506 CE1 TYR A 32 4.567 7.342 0.961 1.00 0.00 C ATOM 507 CE2 TYR A 32 4.299 8.663 -1.007 1.00 0.00 C ATOM 508 CZ TYR A 32 4.080 8.464 0.335 1.00 0.00 C ATOM 509 OH TYR A 32 3.378 9.391 1.058 1.00 0.00 O ATOM 0 H TYR A 32 5.991 3.776 -0.222 1.00 0.00 H new ATOM 0 HA TYR A 32 4.599 4.483 -2.663 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.225 5.351 -1.407 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.563 6.014 -2.888 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.662 5.536 0.732 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.180 7.884 -2.783 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.392 7.189 2.016 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.916 9.547 -1.495 1.00 0.00 H new ATOM 0 HH TYR A 32 3.104 10.125 0.470 1.00 0.00 H new ATOM 519 N VAL A 33 5.982 3.188 -4.293 1.00 0.00 N ATOM 520 CA VAL A 33 6.716 2.360 -5.185 1.00 0.00 C ATOM 521 C VAL A 33 7.511 3.199 -6.153 1.00 0.00 C ATOM 522 O VAL A 33 7.024 4.202 -6.708 1.00 0.00 O ATOM 523 CB VAL A 33 5.840 1.311 -5.928 1.00 0.00 C ATOM 524 CG1 VAL A 33 5.219 0.332 -4.940 1.00 0.00 C ATOM 525 CG2 VAL A 33 4.759 1.975 -6.756 1.00 0.00 C ATOM 0 H VAL A 33 5.143 3.611 -4.689 1.00 0.00 H new ATOM 0 HA VAL A 33 7.405 1.780 -4.571 1.00 0.00 H new ATOM 0 HB VAL A 33 6.493 0.761 -6.606 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.610 -0.393 -5.480 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.009 -0.189 -4.399 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.593 0.876 -4.233 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.167 1.212 -7.261 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.113 2.564 -6.105 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.219 2.627 -7.498 1.00 0.00 H new