USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=6 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 100:sc= 0.79 USER MOD Set 1.2: A 27 HIS : no HE2:sc= -0.191 X(o=0.6,f=0.98) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.829 K(o=-0.83,f=-0.011) USER MOD Single : A 15 LYS NZ :NH3+ 166:sc= -0.0321 (180deg=-0.221) USER MOD Single : A 17 CYS SG : rot 69:sc= -0.0605 USER MOD Single : A 20 ASN : amide:sc= -0.943 K(o=-0.94,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 163:sc= -0.0286 (180deg=-0.26) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 3 -5.047 6.681 1.665 1.00 0.00 N ATOM 26 CA LEU A 3 -4.891 5.545 2.577 1.00 0.00 C ATOM 27 C LEU A 3 -3.439 5.133 2.678 1.00 0.00 C ATOM 28 O LEU A 3 -3.095 4.105 3.264 1.00 0.00 O ATOM 29 CB LEU A 3 -5.696 4.365 2.086 1.00 0.00 C ATOM 30 CG LEU A 3 -7.214 4.518 2.028 1.00 0.00 C ATOM 31 CD1 LEU A 3 -7.839 3.256 1.466 1.00 0.00 C ATOM 32 CD2 LEU A 3 -7.785 4.820 3.409 1.00 0.00 C ATOM 0 HA LEU A 3 -5.248 5.855 3.559 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.346 4.113 1.085 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.469 3.513 2.727 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.451 5.357 1.373 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.922 3.372 1.428 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.457 3.077 0.461 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.587 2.410 2.105 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.868 4.924 3.340 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.542 4.004 4.090 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.354 5.748 3.786 1.00 0.00 H new ATOM 44 N GLY A 4 -2.629 5.951 2.133 1.00 0.00 N ATOM 45 CA GLY A 4 -1.236 5.685 2.005 1.00 0.00 C ATOM 46 C GLY A 4 -0.388 6.092 3.188 1.00 0.00 C ATOM 47 O GLY A 4 -0.852 6.127 4.332 1.00 0.00 O ATOM 0 H GLY A 4 -2.914 6.852 1.750 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.101 4.617 1.833 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.865 6.200 1.119 1.00 0.00 H new ATOM 51 N ALA A 5 0.865 6.400 2.883 1.00 0.00 N ATOM 52 CA ALA A 5 1.893 6.761 3.844 1.00 0.00 C ATOM 53 C ALA A 5 2.164 5.644 4.858 1.00 0.00 C ATOM 54 O ALA A 5 1.929 5.798 6.068 1.00 0.00 O ATOM 55 CB ALA A 5 1.619 8.111 4.514 1.00 0.00 C ATOM 0 H ALA A 5 1.204 6.405 1.921 1.00 0.00 H new ATOM 0 HA ALA A 5 2.815 6.886 3.276 1.00 0.00 H new ATOM 0 HB1 ALA A 5 2.416 8.334 5.223 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.579 8.892 3.755 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.666 8.069 5.041 1.00 0.00 H new ATOM 61 N PHE A 6 2.590 4.490 4.328 1.00 0.00 N ATOM 62 CA PHE A 6 3.017 3.315 5.111 1.00 0.00 C ATOM 63 C PHE A 6 1.929 2.761 6.053 1.00 0.00 C ATOM 64 O PHE A 6 2.238 2.156 7.077 1.00 0.00 O ATOM 65 CB PHE A 6 4.319 3.616 5.885 1.00 0.00 C ATOM 66 CG PHE A 6 5.509 3.914 5.004 1.00 0.00 C ATOM 67 CD1 PHE A 6 5.830 5.219 4.655 1.00 0.00 C ATOM 68 CD2 PHE A 6 6.306 2.890 4.526 1.00 0.00 C ATOM 69 CE1 PHE A 6 6.917 5.490 3.851 1.00 0.00 C ATOM 70 CE2 PHE A 6 7.396 3.155 3.721 1.00 0.00 C ATOM 71 CZ PHE A 6 7.701 4.458 3.383 1.00 0.00 C ATOM 0 H PHE A 6 2.650 4.340 3.321 1.00 0.00 H new ATOM 0 HA PHE A 6 3.207 2.525 4.385 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.148 4.467 6.545 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.556 2.763 6.520 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.220 6.033 5.018 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.072 1.868 4.786 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.154 6.510 3.588 1.00 0.00 H new ATOM 0 HE2 PHE A 6 8.009 2.344 3.356 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.553 4.668 2.753 1.00 0.00 H new ATOM 81 N ARG A 7 0.672 2.936 5.702 1.00 0.00 N ATOM 82 CA ARG A 7 -0.397 2.356 6.503 1.00 0.00 C ATOM 83 C ARG A 7 -0.635 0.929 6.071 1.00 0.00 C ATOM 84 O ARG A 7 -0.387 0.598 4.910 1.00 0.00 O ATOM 85 CB ARG A 7 -1.694 3.159 6.426 1.00 0.00 C ATOM 86 CG ARG A 7 -1.598 4.572 6.989 1.00 0.00 C ATOM 87 CD ARG A 7 -1.021 4.593 8.405 1.00 0.00 C ATOM 88 NE ARG A 7 -1.758 3.738 9.342 1.00 0.00 N ATOM 89 CZ ARG A 7 -1.371 3.475 10.603 1.00 0.00 C ATOM 90 NH1 ARG A 7 -0.287 4.063 11.104 1.00 0.00 N ATOM 91 NH2 ARG A 7 -2.080 2.644 11.358 1.00 0.00 N ATOM 0 H ARG A 7 0.364 3.463 4.885 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.077 2.381 7.545 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.009 3.217 5.384 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.473 2.619 6.965 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.973 5.180 6.335 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.589 5.026 6.996 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.020 4.271 8.371 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.026 5.617 8.777 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.625 3.313 9.014 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.251 4.714 10.532 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.006 3.863 12.060 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.920 2.204 10.982 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.785 2.446 12.314 1.00 0.00 H new ATOM 105 N LYS A 8 -1.091 0.094 6.994 1.00 0.00 N ATOM 106 CA LYS A 8 -1.304 -1.314 6.704 1.00 0.00 C ATOM 107 C LYS A 8 -2.522 -1.530 5.846 1.00 0.00 C ATOM 108 O LYS A 8 -3.604 -0.983 6.107 1.00 0.00 O ATOM 109 CB LYS A 8 -1.402 -2.157 7.967 1.00 0.00 C ATOM 110 CG LYS A 8 -0.145 -2.153 8.815 1.00 0.00 C ATOM 111 CD LYS A 8 -0.252 -3.125 9.978 1.00 0.00 C ATOM 112 CE LYS A 8 -0.361 -4.568 9.498 1.00 0.00 C ATOM 113 NZ LYS A 8 -0.434 -5.513 10.620 1.00 0.00 N ATOM 0 H LYS A 8 -1.320 0.368 7.949 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.425 -1.642 6.148 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.235 -1.794 8.569 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.635 -3.184 7.688 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.713 -2.418 8.197 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.035 -1.148 9.196 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.622 -3.020 10.621 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.124 -2.875 10.582 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.247 -4.677 8.873 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.500 -4.810 8.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.507 -6.483 10.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.423 -5.427 11.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.270 -5.299 11.201 1.00 0.00 H new ATOM 127 N CYS A 9 -2.357 -2.342 4.868 1.00 0.00 N ATOM 128 CA CYS A 9 -3.367 -2.620 3.889 1.00 0.00 C ATOM 129 C CYS A 9 -3.447 -4.107 3.602 1.00 0.00 C ATOM 130 O CYS A 9 -2.679 -4.901 4.169 1.00 0.00 O ATOM 131 CB CYS A 9 -3.033 -1.839 2.634 1.00 0.00 C ATOM 132 SG CYS A 9 -1.251 -1.804 2.279 1.00 0.00 S ATOM 0 H CYS A 9 -1.489 -2.854 4.713 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.344 -2.316 4.264 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.559 -2.279 1.787 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.398 -0.817 2.740 1.00 0.00 H new ATOM 137 N ILE A 10 -4.398 -4.491 2.777 1.00 0.00 N ATOM 138 CA ILE A 10 -4.561 -5.862 2.377 1.00 0.00 C ATOM 139 C ILE A 10 -3.558 -6.181 1.258 1.00 0.00 C ATOM 140 O ILE A 10 -3.592 -5.574 0.193 1.00 0.00 O ATOM 141 CB ILE A 10 -6.013 -6.140 1.894 1.00 0.00 C ATOM 142 CG1 ILE A 10 -7.015 -5.827 3.013 1.00 0.00 C ATOM 143 CG2 ILE A 10 -6.161 -7.582 1.430 1.00 0.00 C ATOM 144 CD1 ILE A 10 -8.465 -6.063 2.639 1.00 0.00 C ATOM 0 H ILE A 10 -5.080 -3.854 2.366 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.372 -6.504 3.237 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.224 -5.489 1.046 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.773 -6.438 3.883 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.894 -4.786 3.311 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.184 -7.754 1.097 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.474 -7.771 0.605 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.931 -8.255 2.256 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.104 -5.817 3.487 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.729 -5.432 1.790 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.606 -7.110 2.370 1.00 0.00 H new ATOM 156 N PRO A 11 -2.652 -7.132 1.494 1.00 0.00 N ATOM 157 CA PRO A 11 -1.598 -7.468 0.537 1.00 0.00 C ATOM 158 C PRO A 11 -2.112 -8.195 -0.721 1.00 0.00 C ATOM 159 O PRO A 11 -1.531 -8.064 -1.803 1.00 0.00 O ATOM 160 CB PRO A 11 -0.674 -8.381 1.351 1.00 0.00 C ATOM 161 CG PRO A 11 -1.559 -8.991 2.378 1.00 0.00 C ATOM 162 CD PRO A 11 -2.563 -7.943 2.727 1.00 0.00 C ATOM 0 HA PRO A 11 -1.116 -6.573 0.143 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.214 -9.143 0.721 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.137 -7.816 1.811 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.047 -9.886 1.992 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.988 -9.293 3.256 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.526 -8.381 2.991 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.240 -7.345 3.579 1.00 0.00 H new ATOM 170 N ASP A 12 -3.202 -8.933 -0.586 1.00 0.00 N ATOM 171 CA ASP A 12 -3.733 -9.729 -1.699 1.00 0.00 C ATOM 172 C ASP A 12 -4.797 -8.966 -2.485 1.00 0.00 C ATOM 173 O ASP A 12 -5.151 -9.349 -3.600 1.00 0.00 O ATOM 174 CB ASP A 12 -4.293 -11.077 -1.198 1.00 0.00 C ATOM 175 CG ASP A 12 -5.451 -10.932 -0.231 1.00 0.00 C ATOM 176 OD1 ASP A 12 -5.213 -10.709 0.980 1.00 0.00 O ATOM 177 OD2 ASP A 12 -6.617 -11.055 -0.653 1.00 0.00 O ATOM 0 H ASP A 12 -3.740 -9.003 0.278 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.902 -9.930 -2.375 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.618 -11.667 -2.055 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.493 -11.635 -0.712 1.00 0.00 H new ATOM 182 N ASN A 13 -5.246 -7.873 -1.922 1.00 0.00 N ATOM 183 CA ASN A 13 -6.242 -6.975 -2.528 1.00 0.00 C ATOM 184 C ASN A 13 -5.923 -5.597 -2.057 1.00 0.00 C ATOM 185 O ASN A 13 -6.476 -5.118 -1.068 1.00 0.00 O ATOM 186 CB ASN A 13 -7.708 -7.316 -2.140 1.00 0.00 C ATOM 187 CG ASN A 13 -8.301 -8.560 -2.796 1.00 0.00 C ATOM 188 OD1 ASN A 13 -9.112 -9.262 -2.180 1.00 0.00 O ATOM 189 ND2 ASN A 13 -7.973 -8.818 -4.038 1.00 0.00 N ATOM 0 H ASN A 13 -4.931 -7.560 -1.004 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.184 -7.080 -3.611 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.757 -7.441 -1.058 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.337 -6.462 -2.391 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.389 -9.614 -4.521 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.301 -8.222 -4.522 1.00 0.00 H new ATOM 196 N ASP A 14 -4.996 -4.990 -2.709 1.00 0.00 N ATOM 197 CA ASP A 14 -4.465 -3.733 -2.260 1.00 0.00 C ATOM 198 C ASP A 14 -5.361 -2.549 -2.545 1.00 0.00 C ATOM 199 O ASP A 14 -5.658 -2.217 -3.690 1.00 0.00 O ATOM 200 CB ASP A 14 -3.018 -3.519 -2.738 1.00 0.00 C ATOM 201 CG ASP A 14 -2.778 -3.414 -4.225 1.00 0.00 C ATOM 202 OD1 ASP A 14 -3.568 -3.930 -5.038 1.00 0.00 O ATOM 203 OD2 ASP A 14 -1.735 -2.861 -4.613 1.00 0.00 O ATOM 0 H ASP A 14 -4.578 -5.343 -3.570 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.436 -3.796 -1.172 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.642 -2.608 -2.273 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.414 -4.343 -2.358 1.00 0.00 H new ATOM 208 N LYS A 15 -5.808 -1.923 -1.484 1.00 0.00 N ATOM 209 CA LYS A 15 -6.625 -0.747 -1.568 1.00 0.00 C ATOM 210 C LYS A 15 -5.822 0.416 -1.036 1.00 0.00 C ATOM 211 O LYS A 15 -5.667 0.582 0.176 1.00 0.00 O ATOM 212 CB LYS A 15 -7.929 -0.898 -0.758 1.00 0.00 C ATOM 213 CG LYS A 15 -8.813 -2.083 -1.144 1.00 0.00 C ATOM 214 CD LYS A 15 -9.284 -2.008 -2.590 1.00 0.00 C ATOM 215 CE LYS A 15 -10.229 -3.157 -2.932 1.00 0.00 C ATOM 216 NZ LYS A 15 -11.479 -3.114 -2.133 1.00 0.00 N ATOM 0 H LYS A 15 -5.610 -2.223 -0.529 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.909 -0.583 -2.607 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.672 -0.988 0.297 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.511 0.017 -0.867 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.260 -3.010 -0.992 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.680 -2.117 -0.484 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.789 -1.057 -2.760 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.422 -2.034 -3.256 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.477 -3.117 -3.993 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.722 -4.106 -2.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.182 -3.755 -2.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.278 -3.412 -1.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.855 -2.144 -2.128 1.00 0.00 H new ATOM 230 N CYS A 16 -5.238 1.153 -1.923 1.00 0.00 N ATOM 231 CA CYS A 16 -4.471 2.278 -1.574 1.00 0.00 C ATOM 232 C CYS A 16 -4.606 3.248 -2.726 1.00 0.00 C ATOM 233 O CYS A 16 -5.297 2.924 -3.705 1.00 0.00 O ATOM 234 CB CYS A 16 -3.023 1.854 -1.355 1.00 0.00 C ATOM 235 SG CYS A 16 -2.109 2.972 -0.269 1.00 0.00 S ATOM 0 H CYS A 16 -5.288 0.977 -2.926 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.807 2.745 -0.648 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.006 0.850 -0.930 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.517 1.801 -2.319 1.00 0.00 H new ATOM 240 N CYS A 17 -3.998 4.402 -2.639 1.00 0.00 N ATOM 241 CA CYS A 17 -4.128 5.401 -3.687 1.00 0.00 C ATOM 242 C CYS A 17 -3.215 5.039 -4.850 1.00 0.00 C ATOM 243 O CYS A 17 -2.041 5.405 -4.877 1.00 0.00 O ATOM 244 CB CYS A 17 -3.772 6.773 -3.139 1.00 0.00 C ATOM 245 SG CYS A 17 -4.569 7.150 -1.543 1.00 0.00 S ATOM 0 H CYS A 17 -3.406 4.681 -1.856 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.159 5.426 -4.041 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.690 6.838 -3.020 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.059 7.532 -3.867 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.057 6.398 -0.614 1.00 0.00 H new ATOM 250 N ARG A 18 -3.731 4.285 -5.774 1.00 0.00 N ATOM 251 CA ARG A 18 -2.929 3.791 -6.849 1.00 0.00 C ATOM 252 C ARG A 18 -3.085 4.704 -8.066 1.00 0.00 C ATOM 253 O ARG A 18 -4.085 5.419 -8.173 1.00 0.00 O ATOM 254 CB ARG A 18 -3.296 2.334 -7.132 1.00 0.00 C ATOM 255 CG ARG A 18 -4.545 2.088 -7.960 1.00 0.00 C ATOM 256 CD ARG A 18 -4.925 0.627 -7.881 1.00 0.00 C ATOM 257 NE ARG A 18 -3.742 -0.227 -7.961 1.00 0.00 N ATOM 258 CZ ARG A 18 -3.478 -1.214 -7.110 1.00 0.00 C ATOM 259 NH1 ARG A 18 -4.430 -1.694 -6.331 1.00 0.00 N ATOM 260 NH2 ARG A 18 -2.279 -1.751 -7.080 1.00 0.00 N ATOM 0 H ARG A 18 -4.709 3.998 -5.803 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.872 3.803 -6.581 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.454 1.865 -7.641 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.416 1.823 -6.177 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.364 2.708 -7.595 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.368 2.373 -8.997 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.454 0.435 -6.947 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.611 0.382 -8.692 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.078 -0.055 -8.716 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.373 -1.308 -6.381 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.223 -2.451 -5.680 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.552 -1.411 -7.709 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.075 -2.508 -6.428 1.00 0.00 H new ATOM 274 N PRO A 19 -2.119 4.710 -9.006 1.00 0.00 N ATOM 275 CA PRO A 19 -0.955 3.811 -9.013 1.00 0.00 C ATOM 276 C PRO A 19 0.229 4.342 -8.209 1.00 0.00 C ATOM 277 O PRO A 19 1.336 3.831 -8.323 1.00 0.00 O ATOM 278 CB PRO A 19 -0.598 3.764 -10.493 1.00 0.00 C ATOM 279 CG PRO A 19 -0.932 5.130 -10.999 1.00 0.00 C ATOM 280 CD PRO A 19 -2.087 5.633 -10.162 1.00 0.00 C ATOM 0 HA PRO A 19 -1.182 2.848 -8.556 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.457 3.533 -10.640 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.169 2.996 -11.015 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.073 5.795 -10.913 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.204 5.096 -12.054 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.931 6.664 -9.845 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.024 5.609 -10.719 1.00 0.00 H new ATOM 288 N ASN A 20 -0.008 5.361 -7.407 1.00 0.00 N ATOM 289 CA ASN A 20 1.053 5.981 -6.615 1.00 0.00 C ATOM 290 C ASN A 20 1.479 5.090 -5.478 1.00 0.00 C ATOM 291 O ASN A 20 2.664 4.986 -5.177 1.00 0.00 O ATOM 292 CB ASN A 20 0.633 7.354 -6.088 1.00 0.00 C ATOM 293 CG ASN A 20 0.390 8.383 -7.180 1.00 0.00 C ATOM 294 OD1 ASN A 20 -0.452 9.265 -7.029 1.00 0.00 O ATOM 295 ND2 ASN A 20 1.123 8.303 -8.268 1.00 0.00 N ATOM 0 H ASN A 20 -0.928 5.784 -7.282 1.00 0.00 H new ATOM 0 HA ASN A 20 1.906 6.121 -7.278 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.276 7.243 -5.497 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.406 7.727 -5.416 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.001 8.985 -9.017 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.814 7.559 -8.364 1.00 0.00 H new ATOM 302 N LEU A 21 0.526 4.454 -4.850 1.00 0.00 N ATOM 303 CA LEU A 21 0.811 3.551 -3.778 1.00 0.00 C ATOM 304 C LEU A 21 0.193 2.213 -4.023 1.00 0.00 C ATOM 305 O LEU A 21 -0.962 2.113 -4.454 1.00 0.00 O ATOM 306 CB LEU A 21 0.335 4.073 -2.422 1.00 0.00 C ATOM 307 CG LEU A 21 0.972 5.370 -1.931 1.00 0.00 C ATOM 308 CD1 LEU A 21 0.187 6.598 -2.365 1.00 0.00 C ATOM 309 CD2 LEU A 21 1.179 5.325 -0.441 1.00 0.00 C ATOM 0 H LEU A 21 -0.465 4.550 -5.070 1.00 0.00 H new ATOM 0 HA LEU A 21 1.897 3.460 -3.747 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.744 4.220 -2.473 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.517 3.300 -1.676 1.00 0.00 H new ATOM 0 HG LEU A 21 1.951 5.459 -2.402 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.680 7.496 -1.991 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.142 6.635 -3.453 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.824 6.545 -1.962 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.634 6.258 -0.109 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.218 5.193 0.056 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.835 4.492 -0.190 1.00 0.00 H new ATOM 321 N VAL A 22 0.951 1.203 -3.757 1.00 0.00 N ATOM 322 CA VAL A 22 0.499 -0.159 -3.825 1.00 0.00 C ATOM 323 C VAL A 22 0.779 -0.783 -2.488 1.00 0.00 C ATOM 324 O VAL A 22 1.606 -0.263 -1.718 1.00 0.00 O ATOM 325 CB VAL A 22 1.190 -0.988 -4.951 1.00 0.00 C ATOM 326 CG1 VAL A 22 0.829 -0.455 -6.325 1.00 0.00 C ATOM 327 CG2 VAL A 22 2.705 -1.018 -4.770 1.00 0.00 C ATOM 0 H VAL A 22 1.928 1.297 -3.479 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.564 -0.160 -4.068 1.00 0.00 H new ATOM 0 HB VAL A 22 0.821 -2.011 -4.874 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.326 -1.053 -7.089 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.251 -0.511 -6.465 1.00 0.00 H new ATOM 0 HG13 VAL A 22 1.152 0.583 -6.409 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.156 -1.604 -5.571 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.095 -0.001 -4.801 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.948 -1.471 -3.809 1.00 0.00 H new ATOM 337 N CYS A 23 0.123 -1.842 -2.176 1.00 0.00 N ATOM 338 CA CYS A 23 0.349 -2.453 -0.898 1.00 0.00 C ATOM 339 C CYS A 23 1.428 -3.480 -1.037 1.00 0.00 C ATOM 340 O CYS A 23 1.435 -4.264 -1.996 1.00 0.00 O ATOM 341 CB CYS A 23 -0.916 -3.098 -0.356 1.00 0.00 C ATOM 342 SG CYS A 23 -0.843 -3.563 1.380 1.00 0.00 S ATOM 0 H CYS A 23 -0.565 -2.304 -2.770 1.00 0.00 H new ATOM 0 HA CYS A 23 0.652 -1.681 -0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.748 -2.408 -0.498 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.135 -3.987 -0.947 1.00 0.00 H new ATOM 347 N SER A 24 2.372 -3.440 -0.147 1.00 0.00 N ATOM 348 CA SER A 24 3.399 -4.416 -0.113 1.00 0.00 C ATOM 349 C SER A 24 2.777 -5.735 0.298 1.00 0.00 C ATOM 350 O SER A 24 2.047 -5.796 1.274 1.00 0.00 O ATOM 351 CB SER A 24 4.466 -4.012 0.899 1.00 0.00 C ATOM 352 OG SER A 24 5.529 -4.951 0.923 1.00 0.00 O ATOM 0 H SER A 24 2.445 -2.724 0.576 1.00 0.00 H new ATOM 0 HA SER A 24 3.868 -4.505 -1.093 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.854 -3.025 0.648 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.021 -3.937 1.891 1.00 0.00 H new ATOM 0 HG SER A 24 6.280 -4.608 0.395 1.00 0.00 H new ATOM 358 N ARG A 25 3.042 -6.769 -0.439 1.00 0.00 N ATOM 359 CA ARG A 25 2.511 -8.060 -0.096 1.00 0.00 C ATOM 360 C ARG A 25 3.355 -8.650 1.010 1.00 0.00 C ATOM 361 O ARG A 25 2.877 -9.391 1.863 1.00 0.00 O ATOM 362 CB ARG A 25 2.489 -8.974 -1.304 1.00 0.00 C ATOM 363 CG ARG A 25 1.748 -8.387 -2.489 1.00 0.00 C ATOM 364 CD ARG A 25 1.584 -9.407 -3.581 1.00 0.00 C ATOM 365 NE ARG A 25 0.714 -10.509 -3.148 1.00 0.00 N ATOM 366 CZ ARG A 25 -0.072 -11.243 -3.937 1.00 0.00 C ATOM 367 NH1 ARG A 25 -0.094 -11.051 -5.254 1.00 0.00 N ATOM 368 NH2 ARG A 25 -0.830 -12.180 -3.400 1.00 0.00 N ATOM 0 H ARG A 25 3.620 -6.749 -1.279 1.00 0.00 H new ATOM 0 HA ARG A 25 1.482 -7.952 0.247 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.514 -9.197 -1.600 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.024 -9.920 -1.026 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.769 -8.030 -2.170 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.293 -7.524 -2.872 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.161 -8.932 -4.466 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.560 -9.800 -3.865 1.00 0.00 H new ATOM 0 HE ARG A 25 0.711 -10.733 -2.153 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.496 -10.333 -5.675 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.701 -11.621 -5.842 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.811 -12.336 -2.392 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.435 -12.748 -3.993 1.00 0.00 H new ATOM 382 N LEU A 26 4.610 -8.285 0.992 1.00 0.00 N ATOM 383 CA LEU A 26 5.566 -8.728 1.991 1.00 0.00 C ATOM 384 C LEU A 26 5.434 -7.933 3.301 1.00 0.00 C ATOM 385 O LEU A 26 5.305 -8.513 4.383 1.00 0.00 O ATOM 386 CB LEU A 26 6.993 -8.593 1.449 1.00 0.00 C ATOM 387 CG LEU A 26 7.337 -9.416 0.203 1.00 0.00 C ATOM 388 CD1 LEU A 26 8.729 -9.068 -0.287 1.00 0.00 C ATOM 389 CD2 LEU A 26 7.249 -10.902 0.502 1.00 0.00 C ATOM 0 H LEU A 26 5.007 -7.669 0.283 1.00 0.00 H new ATOM 0 HA LEU A 26 5.351 -9.774 2.209 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.173 -7.542 1.223 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.686 -8.872 2.243 1.00 0.00 H new ATOM 0 HG LEU A 26 6.615 -9.175 -0.577 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.961 -9.659 -1.173 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.772 -8.008 -0.537 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.455 -9.286 0.496 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.497 -11.469 -0.395 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.951 -11.155 1.297 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.236 -11.150 0.820 1.00 0.00 H new ATOM 401 N HIS A 27 5.444 -6.615 3.196 1.00 0.00 N ATOM 402 CA HIS A 27 5.456 -5.741 4.385 1.00 0.00 C ATOM 403 C HIS A 27 4.039 -5.375 4.837 1.00 0.00 C ATOM 404 O HIS A 27 3.833 -4.940 5.971 1.00 0.00 O ATOM 405 CB HIS A 27 6.269 -4.459 4.110 1.00 0.00 C ATOM 406 CG HIS A 27 7.704 -4.680 3.680 1.00 0.00 C ATOM 407 ND1 HIS A 27 8.805 -4.392 4.459 1.00 0.00 N ATOM 408 CD2 HIS A 27 8.199 -5.128 2.500 1.00 0.00 C ATOM 409 CE1 HIS A 27 9.902 -4.664 3.746 1.00 0.00 C ATOM 410 NE2 HIS A 27 9.585 -5.117 2.545 1.00 0.00 N ATOM 0 H HIS A 27 5.444 -6.115 2.307 1.00 0.00 H new ATOM 0 HA HIS A 27 5.931 -6.300 5.191 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.760 -3.885 3.336 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.268 -3.848 5.012 1.00 0.00 H new ATOM 0 HD1 HIS A 27 8.785 -4.034 5.414 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.605 -5.445 1.655 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.913 -4.531 4.103 1.00 0.00 H new ATOM 418 N ARG A 28 3.077 -5.543 3.931 1.00 0.00 N ATOM 419 CA ARG A 28 1.639 -5.300 4.185 1.00 0.00 C ATOM 420 C ARG A 28 1.282 -3.834 4.431 1.00 0.00 C ATOM 421 O ARG A 28 0.250 -3.531 5.040 1.00 0.00 O ATOM 422 CB ARG A 28 1.096 -6.218 5.281 1.00 0.00 C ATOM 423 CG ARG A 28 1.118 -7.675 4.881 1.00 0.00 C ATOM 424 CD ARG A 28 0.524 -8.563 5.944 1.00 0.00 C ATOM 425 NE ARG A 28 0.452 -9.949 5.489 1.00 0.00 N ATOM 426 CZ ARG A 28 -0.370 -10.875 5.967 1.00 0.00 C ATOM 427 NH1 ARG A 28 -1.161 -10.600 6.999 1.00 0.00 N ATOM 428 NH2 ARG A 28 -0.392 -12.078 5.416 1.00 0.00 N ATOM 0 H ARG A 28 3.268 -5.857 2.980 1.00 0.00 H new ATOM 0 HA ARG A 28 1.134 -5.557 3.254 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.687 -6.085 6.187 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.074 -5.926 5.521 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.565 -7.804 3.951 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.146 -7.982 4.686 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.127 -8.505 6.850 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.474 -8.209 6.202 1.00 0.00 H new ATOM 0 HE ARG A 28 1.087 -10.229 4.741 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.138 -9.674 7.427 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.791 -11.315 7.363 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.221 -12.289 4.628 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.022 -12.794 5.779 1.00 0.00 H new ATOM 442 N TRP A 29 2.090 -2.933 3.922 1.00 0.00 N ATOM 443 CA TRP A 29 1.785 -1.525 4.031 1.00 0.00 C ATOM 444 C TRP A 29 1.808 -0.848 2.671 1.00 0.00 C ATOM 445 O TRP A 29 2.367 -1.392 1.698 1.00 0.00 O ATOM 446 CB TRP A 29 2.698 -0.782 5.037 1.00 0.00 C ATOM 447 CG TRP A 29 4.180 -0.752 4.719 1.00 0.00 C ATOM 448 CD1 TRP A 29 4.790 -0.216 3.612 1.00 0.00 C ATOM 449 CD2 TRP A 29 5.236 -1.213 5.562 1.00 0.00 C ATOM 450 NE1 TRP A 29 6.152 -0.359 3.705 1.00 0.00 N ATOM 451 CE2 TRP A 29 6.452 -0.957 4.895 1.00 0.00 C ATOM 452 CE3 TRP A 29 5.272 -1.832 6.813 1.00 0.00 C ATOM 453 CZ2 TRP A 29 7.682 -1.292 5.442 1.00 0.00 C ATOM 454 CZ3 TRP A 29 6.495 -2.161 7.354 1.00 0.00 C ATOM 455 CH2 TRP A 29 7.683 -1.889 6.670 1.00 0.00 C ATOM 0 H TRP A 29 2.958 -3.147 3.431 1.00 0.00 H new ATOM 0 HA TRP A 29 0.772 -1.464 4.429 1.00 0.00 H new ATOM 0 HB2 TRP A 29 2.347 0.247 5.119 1.00 0.00 H new ATOM 0 HB3 TRP A 29 2.570 -1.242 6.017 1.00 0.00 H new ATOM 0 HD1 TRP A 29 4.273 0.251 2.787 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.829 -0.066 3.000 1.00 0.00 H new ATOM 0 HE3 TRP A 29 4.358 -2.049 7.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.603 -1.088 4.917 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 6.537 -2.637 8.323 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.625 -2.158 7.124 1.00 0.00 H new ATOM 466 N CYS A 30 1.209 0.319 2.605 1.00 0.00 N ATOM 467 CA CYS A 30 1.187 1.118 1.401 1.00 0.00 C ATOM 468 C CYS A 30 2.535 1.718 1.142 1.00 0.00 C ATOM 469 O CYS A 30 3.005 2.585 1.901 1.00 0.00 O ATOM 470 CB CYS A 30 0.173 2.247 1.503 1.00 0.00 C ATOM 471 SG CYS A 30 -1.558 1.780 1.281 1.00 0.00 S ATOM 0 H CYS A 30 0.719 0.744 3.392 1.00 0.00 H new ATOM 0 HA CYS A 30 0.908 0.454 0.583 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.279 2.717 2.481 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.423 3.002 0.758 1.00 0.00 H new ATOM 476 N LYS A 31 3.147 1.271 0.089 1.00 0.00 N ATOM 477 CA LYS A 31 4.435 1.733 -0.287 1.00 0.00 C ATOM 478 C LYS A 31 4.302 2.522 -1.578 1.00 0.00 C ATOM 479 O LYS A 31 3.409 2.236 -2.403 1.00 0.00 O ATOM 480 CB LYS A 31 5.392 0.543 -0.450 1.00 0.00 C ATOM 481 CG LYS A 31 5.082 -0.370 -1.621 1.00 0.00 C ATOM 482 CD LYS A 31 5.993 -1.574 -1.629 1.00 0.00 C ATOM 483 CE LYS A 31 5.844 -2.373 -2.906 1.00 0.00 C ATOM 484 NZ LYS A 31 6.371 -1.637 -4.075 1.00 0.00 N ATOM 0 H LYS A 31 2.756 0.567 -0.537 1.00 0.00 H new ATOM 0 HA LYS A 31 4.850 2.381 0.484 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.407 0.924 -0.564 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.374 -0.047 0.466 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.043 -0.697 -1.566 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.194 0.181 -2.555 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.028 -1.249 -1.520 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.766 -2.209 -0.773 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.371 -3.322 -2.805 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.792 -2.608 -3.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.521 -2.299 -4.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.689 -0.906 -4.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.275 -1.188 -3.824 1.00 0.00 H new ATOM 498 N TYR A 32 5.140 3.498 -1.743 1.00 0.00 N ATOM 499 CA TYR A 32 5.104 4.344 -2.901 1.00 0.00 C ATOM 500 C TYR A 32 5.751 3.656 -4.080 1.00 0.00 C ATOM 501 O TYR A 32 6.772 2.971 -3.942 1.00 0.00 O ATOM 502 CB TYR A 32 5.787 5.689 -2.621 1.00 0.00 C ATOM 503 CG TYR A 32 5.112 6.515 -1.545 1.00 0.00 C ATOM 504 CD1 TYR A 32 5.548 6.475 -0.225 1.00 0.00 C ATOM 505 CD2 TYR A 32 4.039 7.328 -1.851 1.00 0.00 C ATOM 506 CE1 TYR A 32 4.925 7.225 0.752 1.00 0.00 C ATOM 507 CE2 TYR A 32 3.413 8.080 -0.885 1.00 0.00 C ATOM 508 CZ TYR A 32 3.857 8.025 0.416 1.00 0.00 C ATOM 509 OH TYR A 32 3.233 8.772 1.381 1.00 0.00 O ATOM 0 H TYR A 32 5.874 3.734 -1.075 1.00 0.00 H new ATOM 0 HA TYR A 32 4.060 4.540 -3.144 1.00 0.00 H new ATOM 0 HB2 TYR A 32 6.821 5.505 -2.328 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.816 6.268 -3.544 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.386 5.848 0.040 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.684 7.374 -2.870 1.00 0.00 H new ATOM 0 HE1 TYR A 32 5.273 7.184 1.773 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.576 8.711 -1.146 1.00 0.00 H new ATOM 0 HH TYR A 32 2.500 9.281 0.977 1.00 0.00 H new ATOM 519 N VAL A 33 5.146 3.811 -5.215 1.00 0.00 N ATOM 520 CA VAL A 33 5.635 3.237 -6.434 1.00 0.00 C ATOM 521 C VAL A 33 6.637 4.178 -7.079 1.00 0.00 C ATOM 522 O VAL A 33 6.263 5.210 -7.662 1.00 0.00 O ATOM 523 CB VAL A 33 4.473 2.933 -7.416 1.00 0.00 C ATOM 524 CG1 VAL A 33 4.980 2.333 -8.720 1.00 0.00 C ATOM 525 CG2 VAL A 33 3.476 1.995 -6.768 1.00 0.00 C ATOM 0 H VAL A 33 4.285 4.347 -5.325 1.00 0.00 H new ATOM 0 HA VAL A 33 6.127 2.294 -6.197 1.00 0.00 H new ATOM 0 HB VAL A 33 3.983 3.878 -7.652 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.137 2.134 -9.381 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.662 3.034 -9.202 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.505 1.401 -8.512 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.664 1.788 -7.466 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.973 1.062 -6.503 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.072 2.459 -5.868 1.00 0.00 H new