USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 289 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 Single : A 1 ALA N :NH3+ -128:sc= -1.64 (180deg=-4.61!) USER MOD Single : A 4 SER OG : rot 180:sc= 0.338 USER MOD Single : A 8 ASN : amide:sc= -0.0539 K(o=-0.054,f=-0.99) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -1.33 K(o=-1.3,f=-6.8!) USER MOD Single : A 26 THR OG1 : rot -110:sc= -0.285 USER MOD Single : A 33 LYS NZ :NH3+ -133:sc= 2.17 (180deg=-0.317) USER MOD Single : A 37 SER OG : rot 86:sc= 0.162 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -9.186 8.516 5.342 1.00 1.48 N ATOM 2 CA ALA A 1 -9.394 7.675 4.128 1.00 1.47 C ATOM 3 C ALA A 1 -8.182 6.760 3.921 1.00 1.26 C ATOM 4 O ALA A 1 -8.320 5.555 3.944 1.00 1.31 O ATOM 5 CB ALA A 1 -9.596 8.562 2.894 1.00 1.57 C ATOM 0 H1 ALA A 1 -10.011 8.429 5.970 1.00 1.48 H new ATOM 0 H2 ALA A 1 -8.333 8.196 5.844 1.00 1.48 H new ATOM 0 H3 ALA A 1 -9.069 9.510 5.060 1.00 1.48 H new ATOM 0 HA ALA A 1 -10.287 7.065 4.269 1.00 1.47 H new ATOM 0 HB1 ALA A 1 -9.747 7.934 2.016 1.00 1.57 H new ATOM 0 HB2 ALA A 1 -10.470 9.196 3.041 1.00 1.57 H new ATOM 0 HB3 ALA A 1 -8.715 9.187 2.747 1.00 1.57 H new ATOM 13 N PRO A 2 -7.025 7.349 3.724 1.00 1.14 N ATOM 14 CA PRO A 2 -5.786 6.582 3.519 1.00 1.04 C ATOM 15 C PRO A 2 -5.253 6.080 4.859 1.00 0.90 C ATOM 16 O PRO A 2 -5.742 6.452 5.907 1.00 1.06 O ATOM 17 CB PRO A 2 -4.827 7.602 2.903 1.00 1.13 C ATOM 18 CG PRO A 2 -5.354 8.998 3.309 1.00 1.21 C ATOM 19 CD PRO A 2 -6.836 8.817 3.687 1.00 1.22 C ATOM 0 HA PRO A 2 -5.923 5.702 2.890 1.00 1.04 H new ATOM 0 HB2 PRO A 2 -3.811 7.449 3.268 1.00 1.13 H new ATOM 0 HB3 PRO A 2 -4.795 7.499 1.818 1.00 1.13 H new ATOM 0 HG2 PRO A 2 -4.786 9.397 4.149 1.00 1.21 H new ATOM 0 HG3 PRO A 2 -5.248 9.706 2.487 1.00 1.21 H new ATOM 0 HD2 PRO A 2 -7.059 9.272 4.652 1.00 1.22 H new ATOM 0 HD3 PRO A 2 -7.494 9.285 2.955 1.00 1.22 H new ATOM 27 N LEU A 3 -4.250 5.249 4.835 1.00 0.68 N ATOM 28 CA LEU A 3 -3.678 4.732 6.107 1.00 0.58 C ATOM 29 C LEU A 3 -2.194 5.086 6.159 1.00 0.49 C ATOM 30 O LEU A 3 -1.614 5.506 5.177 1.00 0.66 O ATOM 31 CB LEU A 3 -3.848 3.212 6.169 1.00 0.61 C ATOM 32 CG LEU A 3 -4.486 2.820 7.503 1.00 0.78 C ATOM 33 CD1 LEU A 3 -5.894 3.414 7.593 1.00 1.08 C ATOM 34 CD2 LEU A 3 -4.573 1.294 7.595 1.00 0.85 C ATOM 0 H LEU A 3 -3.801 4.905 3.986 1.00 0.68 H new ATOM 0 HA LEU A 3 -4.196 5.181 6.955 1.00 0.58 H new ATOM 0 HB2 LEU A 3 -4.472 2.872 5.342 1.00 0.61 H new ATOM 0 HB3 LEU A 3 -2.880 2.723 6.060 1.00 0.61 H new ATOM 0 HG LEU A 3 -3.877 3.203 8.322 1.00 0.78 H new ATOM 0 HD11 LEU A 3 -6.347 3.134 8.544 1.00 1.08 H new ATOM 0 HD12 LEU A 3 -5.836 4.500 7.525 1.00 1.08 H new ATOM 0 HD13 LEU A 3 -6.503 3.031 6.774 1.00 1.08 H new ATOM 0 HD21 LEU A 3 -5.027 1.012 8.545 1.00 0.85 H new ATOM 0 HD22 LEU A 3 -5.182 0.914 6.775 1.00 0.85 H new ATOM 0 HD23 LEU A 3 -3.572 0.868 7.531 1.00 0.85 H new ATOM 46 N SER A 4 -1.576 4.928 7.292 1.00 0.43 N ATOM 47 CA SER A 4 -0.132 5.265 7.403 1.00 0.49 C ATOM 48 C SER A 4 0.697 4.232 6.636 1.00 0.42 C ATOM 49 O SER A 4 0.886 3.119 7.081 1.00 0.51 O ATOM 50 CB SER A 4 0.265 5.257 8.878 1.00 0.64 C ATOM 51 OG SER A 4 -0.760 4.616 9.630 1.00 0.72 O ATOM 0 H SER A 4 -2.008 4.580 8.148 1.00 0.43 H new ATOM 0 HA SER A 4 0.053 6.252 6.979 1.00 0.49 H new ATOM 0 HB2 SER A 4 1.212 4.734 9.010 1.00 0.64 H new ATOM 0 HB3 SER A 4 0.412 6.277 9.234 1.00 0.64 H new ATOM 0 HG SER A 4 -0.512 4.605 10.578 1.00 0.72 H new ATOM 57 N CYS A 5 1.194 4.595 5.486 1.00 0.36 N ATOM 58 CA CYS A 5 2.013 3.638 4.689 1.00 0.31 C ATOM 59 C CYS A 5 3.338 3.380 5.407 1.00 0.32 C ATOM 60 O CYS A 5 3.833 2.271 5.437 1.00 0.37 O ATOM 61 CB CYS A 5 2.293 4.235 3.308 1.00 0.36 C ATOM 62 SG CYS A 5 1.795 3.059 2.026 1.00 0.36 S ATOM 0 H CYS A 5 1.068 5.515 5.063 1.00 0.36 H new ATOM 0 HA CYS A 5 1.469 2.700 4.578 1.00 0.31 H new ATOM 0 HB2 CYS A 5 1.748 5.171 3.188 1.00 0.36 H new ATOM 0 HB3 CYS A 5 3.353 4.468 3.210 1.00 0.36 H new ATOM 67 N GLY A 6 3.920 4.395 5.985 1.00 0.41 N ATOM 68 CA GLY A 6 5.217 4.207 6.696 1.00 0.47 C ATOM 69 C GLY A 6 5.010 3.408 7.987 1.00 0.48 C ATOM 70 O GLY A 6 5.959 2.976 8.608 1.00 0.54 O ATOM 0 H GLY A 6 3.553 5.347 5.996 1.00 0.41 H new ATOM 0 HA2 GLY A 6 5.922 3.686 6.048 1.00 0.47 H new ATOM 0 HA3 GLY A 6 5.655 5.178 6.928 1.00 0.47 H new ATOM 74 N ARG A 7 3.785 3.207 8.403 1.00 0.51 N ATOM 75 CA ARG A 7 3.537 2.437 9.656 1.00 0.57 C ATOM 76 C ARG A 7 4.222 1.073 9.570 1.00 0.52 C ATOM 77 O ARG A 7 4.920 0.662 10.473 1.00 0.63 O ATOM 78 CB ARG A 7 2.033 2.230 9.835 1.00 0.65 C ATOM 79 CG ARG A 7 1.709 2.066 11.319 1.00 0.71 C ATOM 80 CD ARG A 7 0.399 1.291 11.464 1.00 0.84 C ATOM 81 NE ARG A 7 -0.513 1.640 10.338 1.00 0.85 N ATOM 82 CZ ARG A 7 -0.780 0.752 9.416 1.00 0.61 C ATOM 83 NH1 ARG A 7 -1.276 -0.411 9.753 1.00 0.81 N ATOM 84 NH2 ARG A 7 -0.549 1.026 8.158 1.00 0.66 N ATOM 0 H ARG A 7 2.947 3.543 7.928 1.00 0.51 H new ATOM 0 HA ARG A 7 3.939 2.993 10.503 1.00 0.57 H new ATOM 0 HB2 ARG A 7 1.488 3.080 9.426 1.00 0.65 H new ATOM 0 HB3 ARG A 7 1.709 1.348 9.282 1.00 0.65 H new ATOM 0 HG2 ARG A 7 2.517 1.536 11.824 1.00 0.71 H new ATOM 0 HG3 ARG A 7 1.622 3.043 11.795 1.00 0.71 H new ATOM 0 HD2 ARG A 7 0.597 0.219 11.467 1.00 0.84 H new ATOM 0 HD3 ARG A 7 -0.074 1.530 12.416 1.00 0.84 H new ATOM 0 HE ARG A 7 -0.928 2.570 10.287 1.00 0.85 H new ATOM 0 HH11 ARG A 7 -1.454 -0.624 10.734 1.00 0.81 H new ATOM 0 HH12 ARG A 7 -1.485 -1.104 9.034 1.00 0.81 H new ATOM 0 HH21 ARG A 7 -0.161 1.932 7.896 1.00 0.66 H new ATOM 0 HH22 ARG A 7 -0.757 0.333 7.439 1.00 0.66 H new ATOM 98 N ASN A 8 4.024 0.364 8.493 1.00 0.44 N ATOM 99 CA ASN A 8 4.666 -0.974 8.364 1.00 0.43 C ATOM 100 C ASN A 8 5.680 -0.948 7.223 1.00 0.37 C ATOM 101 O ASN A 8 5.956 -1.962 6.610 1.00 0.43 O ATOM 102 CB ASN A 8 3.597 -2.025 8.067 1.00 0.49 C ATOM 103 CG ASN A 8 2.583 -2.061 9.212 1.00 0.62 C ATOM 104 OD1 ASN A 8 1.455 -1.633 9.053 1.00 0.81 O ATOM 105 ND2 ASN A 8 2.937 -2.552 10.368 1.00 0.87 N ATOM 0 H ASN A 8 3.449 0.651 7.701 1.00 0.44 H new ATOM 0 HA ASN A 8 5.174 -1.222 9.296 1.00 0.43 H new ATOM 0 HB2 ASN A 8 3.094 -1.792 7.129 1.00 0.49 H new ATOM 0 HB3 ASN A 8 4.059 -3.005 7.946 1.00 0.49 H new ATOM 0 HD21 ASN A 8 2.268 -2.577 11.138 1.00 0.87 H new ATOM 0 HD22 ASN A 8 3.882 -2.911 10.502 1.00 0.87 H new ATOM 112 N GLY A 9 6.242 0.195 6.934 1.00 0.37 N ATOM 113 CA GLY A 9 7.239 0.279 5.833 1.00 0.37 C ATOM 114 C GLY A 9 6.591 -0.168 4.524 1.00 0.33 C ATOM 115 O GLY A 9 7.169 -0.911 3.758 1.00 0.49 O ATOM 0 H GLY A 9 6.052 1.074 7.415 1.00 0.37 H new ATOM 0 HA2 GLY A 9 7.607 1.301 5.739 1.00 0.37 H new ATOM 0 HA3 GLY A 9 8.100 -0.351 6.059 1.00 0.37 H new ATOM 119 N GLY A 10 5.396 0.277 4.261 1.00 0.28 N ATOM 120 CA GLY A 10 4.717 -0.129 3.003 1.00 0.32 C ATOM 121 C GLY A 10 4.825 1.002 1.985 1.00 0.27 C ATOM 122 O GLY A 10 5.053 2.144 2.334 1.00 0.35 O ATOM 0 H GLY A 10 4.861 0.904 4.862 1.00 0.28 H new ATOM 0 HA2 GLY A 10 5.173 -1.036 2.606 1.00 0.32 H new ATOM 0 HA3 GLY A 10 3.670 -0.359 3.199 1.00 0.32 H new ATOM 126 N VAL A 11 4.658 0.699 0.728 1.00 0.27 N ATOM 127 CA VAL A 11 4.746 1.761 -0.308 1.00 0.30 C ATOM 128 C VAL A 11 3.362 1.965 -0.924 1.00 0.24 C ATOM 129 O VAL A 11 2.600 1.031 -1.078 1.00 0.26 O ATOM 130 CB VAL A 11 5.739 1.342 -1.396 1.00 0.43 C ATOM 131 CG1 VAL A 11 6.690 2.502 -1.693 1.00 0.91 C ATOM 132 CG2 VAL A 11 6.547 0.130 -0.920 1.00 0.78 C ATOM 0 H VAL A 11 4.465 -0.238 0.375 1.00 0.27 H new ATOM 0 HA VAL A 11 5.090 2.691 0.145 1.00 0.30 H new ATOM 0 HB VAL A 11 5.191 1.078 -2.301 1.00 0.43 H new ATOM 0 HG11 VAL A 11 7.397 2.204 -2.467 1.00 0.91 H new ATOM 0 HG12 VAL A 11 6.117 3.363 -2.037 1.00 0.91 H new ATOM 0 HG13 VAL A 11 7.235 2.767 -0.787 1.00 0.91 H new ATOM 0 HG21 VAL A 11 7.252 -0.165 -1.697 1.00 0.78 H new ATOM 0 HG22 VAL A 11 7.094 0.390 -0.014 1.00 0.78 H new ATOM 0 HG23 VAL A 11 5.871 -0.699 -0.710 1.00 0.78 H new ATOM 142 N CYS A 12 3.032 3.177 -1.277 1.00 0.27 N ATOM 143 CA CYS A 12 1.698 3.441 -1.884 1.00 0.28 C ATOM 144 C CYS A 12 1.716 2.995 -3.344 1.00 0.25 C ATOM 145 O CYS A 12 2.018 3.765 -4.234 1.00 0.32 O ATOM 146 CB CYS A 12 1.392 4.939 -1.812 1.00 0.35 C ATOM 147 SG CYS A 12 1.091 5.416 -0.092 1.00 0.41 S ATOM 0 H CYS A 12 3.630 3.997 -1.171 1.00 0.27 H new ATOM 0 HA CYS A 12 0.931 2.889 -1.340 1.00 0.28 H new ATOM 0 HB2 CYS A 12 2.227 5.511 -2.218 1.00 0.35 H new ATOM 0 HB3 CYS A 12 0.520 5.172 -2.422 1.00 0.35 H new ATOM 152 N ILE A 13 1.396 1.759 -3.599 1.00 0.25 N ATOM 153 CA ILE A 13 1.397 1.265 -5.000 1.00 0.25 C ATOM 154 C ILE A 13 -0.042 1.220 -5.520 1.00 0.26 C ATOM 155 O ILE A 13 -0.887 0.558 -4.950 1.00 0.31 O ATOM 156 CB ILE A 13 1.995 -0.144 -5.040 1.00 0.29 C ATOM 157 CG1 ILE A 13 3.202 -0.210 -4.103 1.00 0.45 C ATOM 158 CG2 ILE A 13 2.440 -0.474 -6.467 1.00 0.48 C ATOM 159 CD1 ILE A 13 3.916 -1.549 -4.284 1.00 0.42 C ATOM 0 H ILE A 13 1.133 1.069 -2.895 1.00 0.25 H new ATOM 0 HA ILE A 13 1.992 1.932 -5.624 1.00 0.25 H new ATOM 0 HB ILE A 13 1.243 -0.865 -4.720 1.00 0.29 H new ATOM 0 HG12 ILE A 13 3.887 0.611 -4.316 1.00 0.45 H new ATOM 0 HG13 ILE A 13 2.879 -0.095 -3.068 1.00 0.45 H new ATOM 0 HG21 ILE A 13 2.865 -1.477 -6.493 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.581 -0.427 -7.136 1.00 0.48 H new ATOM 0 HG23 ILE A 13 3.191 0.247 -6.790 1.00 0.48 H new ATOM 0 HD11 ILE A 13 4.776 -1.596 -3.616 1.00 0.42 H new ATOM 0 HD12 ILE A 13 3.229 -2.362 -4.049 1.00 0.42 H new ATOM 0 HD13 ILE A 13 4.252 -1.645 -5.316 1.00 0.42 H new ATOM 171 N PRO A 14 -0.276 1.928 -6.592 1.00 0.29 N ATOM 172 CA PRO A 14 -1.601 1.988 -7.223 1.00 0.34 C ATOM 173 C PRO A 14 -1.831 0.730 -8.060 1.00 0.31 C ATOM 174 O PRO A 14 -0.937 -0.074 -8.238 1.00 0.34 O ATOM 175 CB PRO A 14 -1.517 3.229 -8.116 1.00 0.44 C ATOM 176 CG PRO A 14 -0.013 3.471 -8.385 1.00 0.44 C ATOM 177 CD PRO A 14 0.757 2.735 -7.272 1.00 0.35 C ATOM 0 HA PRO A 14 -2.423 2.042 -6.509 1.00 0.34 H new ATOM 0 HB2 PRO A 14 -2.059 3.074 -9.049 1.00 0.44 H new ATOM 0 HB3 PRO A 14 -1.968 4.092 -7.626 1.00 0.44 H new ATOM 0 HG2 PRO A 14 0.271 3.093 -9.367 1.00 0.44 H new ATOM 0 HG3 PRO A 14 0.216 4.537 -8.375 1.00 0.44 H new ATOM 0 HD2 PRO A 14 1.547 2.107 -7.683 1.00 0.35 H new ATOM 0 HD3 PRO A 14 1.231 3.436 -6.585 1.00 0.35 H new ATOM 185 N ILE A 15 -3.014 0.562 -8.582 1.00 0.35 N ATOM 186 CA ILE A 15 -3.301 -0.637 -9.419 1.00 0.37 C ATOM 187 C ILE A 15 -2.957 -1.912 -8.620 1.00 0.34 C ATOM 188 O ILE A 15 -3.495 -2.135 -7.551 1.00 0.54 O ATOM 189 CB ILE A 15 -2.477 -0.556 -10.712 1.00 0.40 C ATOM 190 CG1 ILE A 15 -2.486 0.884 -11.239 1.00 0.53 C ATOM 191 CG2 ILE A 15 -3.091 -1.471 -11.773 1.00 0.47 C ATOM 192 CD1 ILE A 15 -3.879 1.223 -11.775 1.00 0.93 C ATOM 0 H ILE A 15 -3.797 1.205 -8.465 1.00 0.35 H new ATOM 0 HA ILE A 15 -4.358 -0.672 -9.682 1.00 0.37 H new ATOM 0 HB ILE A 15 -1.454 -0.868 -10.501 1.00 0.40 H new ATOM 0 HG12 ILE A 15 -2.213 1.576 -10.442 1.00 0.53 H new ATOM 0 HG13 ILE A 15 -1.743 0.998 -12.029 1.00 0.53 H new ATOM 0 HG21 ILE A 15 -2.504 -1.411 -12.689 1.00 0.47 H new ATOM 0 HG22 ILE A 15 -3.093 -2.499 -11.410 1.00 0.47 H new ATOM 0 HG23 ILE A 15 -4.114 -1.156 -11.977 1.00 0.47 H new ATOM 0 HD11 ILE A 15 -3.886 2.247 -12.150 1.00 0.93 H new ATOM 0 HD12 ILE A 15 -4.134 0.539 -12.584 1.00 0.93 H new ATOM 0 HD13 ILE A 15 -4.611 1.125 -10.973 1.00 0.93 H new ATOM 204 N ARG A 16 -2.077 -2.747 -9.115 1.00 0.40 N ATOM 205 CA ARG A 16 -1.721 -3.992 -8.370 1.00 0.37 C ATOM 206 C ARG A 16 -0.330 -3.846 -7.754 1.00 0.34 C ATOM 207 O ARG A 16 0.454 -3.011 -8.157 1.00 0.53 O ATOM 208 CB ARG A 16 -1.714 -5.187 -9.328 1.00 0.42 C ATOM 209 CG ARG A 16 -1.093 -4.769 -10.665 1.00 0.49 C ATOM 210 CD ARG A 16 -0.361 -5.948 -11.317 1.00 0.80 C ATOM 211 NE ARG A 16 -0.539 -7.189 -10.511 1.00 1.14 N ATOM 212 CZ ARG A 16 0.507 -7.906 -10.199 1.00 1.68 C ATOM 213 NH1 ARG A 16 1.200 -7.616 -9.129 1.00 2.22 N ATOM 214 NH2 ARG A 16 0.864 -8.904 -10.967 1.00 1.99 N ATOM 0 H ARG A 16 -1.591 -2.620 -10.002 1.00 0.40 H new ATOM 0 HA ARG A 16 -2.458 -4.154 -7.584 1.00 0.37 H new ATOM 0 HB2 ARG A 16 -1.147 -6.011 -8.894 1.00 0.42 H new ATOM 0 HB3 ARG A 16 -2.731 -5.547 -9.484 1.00 0.42 H new ATOM 0 HG2 ARG A 16 -1.872 -4.403 -11.334 1.00 0.49 H new ATOM 0 HG3 ARG A 16 -0.397 -3.946 -10.506 1.00 0.49 H new ATOM 0 HD2 ARG A 16 -0.742 -6.106 -12.326 1.00 0.80 H new ATOM 0 HD3 ARG A 16 0.700 -5.717 -11.409 1.00 0.80 H new ATOM 0 HE ARG A 16 -1.469 -7.476 -10.206 1.00 1.14 H new ATOM 0 HH11 ARG A 16 0.923 -6.831 -8.539 1.00 2.22 H new ATOM 0 HH12 ARG A 16 2.017 -8.175 -8.884 1.00 2.22 H new ATOM 0 HH21 ARG A 16 0.326 -9.120 -11.806 1.00 1.99 H new ATOM 0 HH22 ARG A 16 1.680 -9.466 -10.726 1.00 1.99 H new ATOM 228 N CYS A 17 -0.015 -4.663 -6.790 1.00 0.30 N ATOM 229 CA CYS A 17 1.327 -4.587 -6.153 1.00 0.33 C ATOM 230 C CYS A 17 2.081 -5.882 -6.438 1.00 0.33 C ATOM 231 O CYS A 17 1.474 -6.915 -6.631 1.00 0.37 O ATOM 232 CB CYS A 17 1.162 -4.411 -4.644 1.00 0.39 C ATOM 233 SG CYS A 17 -0.380 -3.525 -4.306 1.00 0.43 S ATOM 0 H CYS A 17 -0.632 -5.383 -6.414 1.00 0.30 H new ATOM 0 HA CYS A 17 1.884 -3.740 -6.555 1.00 0.33 H new ATOM 0 HB2 CYS A 17 1.150 -5.384 -4.153 1.00 0.39 H new ATOM 0 HB3 CYS A 17 2.009 -3.858 -4.237 1.00 0.39 H new ATOM 238 N PRO A 18 3.383 -5.791 -6.460 1.00 0.35 N ATOM 239 CA PRO A 18 4.252 -6.949 -6.728 1.00 0.39 C ATOM 240 C PRO A 18 4.301 -7.879 -5.515 1.00 0.34 C ATOM 241 O PRO A 18 3.900 -7.517 -4.428 1.00 0.45 O ATOM 242 CB PRO A 18 5.620 -6.318 -7.006 1.00 0.49 C ATOM 243 CG PRO A 18 5.594 -4.917 -6.353 1.00 0.50 C ATOM 244 CD PRO A 18 4.109 -4.530 -6.212 1.00 0.42 C ATOM 0 HA PRO A 18 3.903 -7.565 -7.556 1.00 0.39 H new ATOM 0 HB2 PRO A 18 6.421 -6.927 -6.587 1.00 0.49 H new ATOM 0 HB3 PRO A 18 5.803 -6.244 -8.078 1.00 0.49 H new ATOM 0 HG2 PRO A 18 6.085 -4.933 -5.380 1.00 0.50 H new ATOM 0 HG3 PRO A 18 6.128 -4.192 -6.968 1.00 0.50 H new ATOM 0 HD2 PRO A 18 3.893 -4.134 -5.220 1.00 0.42 H new ATOM 0 HD3 PRO A 18 3.828 -3.760 -6.931 1.00 0.42 H new ATOM 252 N VAL A 19 4.783 -9.077 -5.706 1.00 0.35 N ATOM 253 CA VAL A 19 4.855 -10.051 -4.580 1.00 0.34 C ATOM 254 C VAL A 19 5.803 -9.522 -3.498 1.00 0.35 C ATOM 255 O VAL A 19 6.684 -8.735 -3.780 1.00 0.42 O ATOM 256 CB VAL A 19 5.375 -11.392 -5.105 1.00 0.42 C ATOM 257 CG1 VAL A 19 4.381 -11.966 -6.118 1.00 0.58 C ATOM 258 CG2 VAL A 19 6.732 -11.184 -5.784 1.00 0.57 C ATOM 0 H VAL A 19 5.132 -9.425 -6.599 1.00 0.35 H new ATOM 0 HA VAL A 19 3.862 -10.185 -4.152 1.00 0.34 H new ATOM 0 HB VAL A 19 5.487 -12.087 -4.273 1.00 0.42 H new ATOM 0 HG11 VAL A 19 4.752 -12.921 -6.491 1.00 0.58 H new ATOM 0 HG12 VAL A 19 3.415 -12.116 -5.635 1.00 0.58 H new ATOM 0 HG13 VAL A 19 4.267 -11.271 -6.950 1.00 0.58 H new ATOM 0 HG21 VAL A 19 7.102 -12.139 -6.158 1.00 0.57 H new ATOM 0 HG22 VAL A 19 6.620 -10.488 -6.615 1.00 0.57 H new ATOM 0 HG23 VAL A 19 7.441 -10.777 -5.063 1.00 0.57 H new ATOM 268 N PRO A 20 5.592 -9.979 -2.289 1.00 0.36 N ATOM 269 CA PRO A 20 4.518 -10.934 -1.957 1.00 0.38 C ATOM 270 C PRO A 20 3.162 -10.225 -1.808 1.00 0.37 C ATOM 271 O PRO A 20 2.219 -10.796 -1.297 1.00 0.47 O ATOM 272 CB PRO A 20 4.966 -11.519 -0.614 1.00 0.48 C ATOM 273 CG PRO A 20 5.937 -10.487 0.012 1.00 0.49 C ATOM 274 CD PRO A 20 6.426 -9.587 -1.138 1.00 0.45 C ATOM 0 HA PRO A 20 4.374 -11.687 -2.732 1.00 0.38 H new ATOM 0 HB2 PRO A 20 4.110 -11.692 0.039 1.00 0.48 H new ATOM 0 HB3 PRO A 20 5.460 -12.481 -0.755 1.00 0.48 H new ATOM 0 HG2 PRO A 20 5.434 -9.897 0.778 1.00 0.49 H new ATOM 0 HG3 PRO A 20 6.776 -10.988 0.495 1.00 0.49 H new ATOM 0 HD2 PRO A 20 6.301 -8.531 -0.897 1.00 0.45 H new ATOM 0 HD3 PRO A 20 7.485 -9.744 -1.343 1.00 0.45 H new ATOM 282 N MET A 21 3.056 -8.993 -2.242 1.00 0.35 N ATOM 283 CA MET A 21 1.765 -8.261 -2.120 1.00 0.40 C ATOM 284 C MET A 21 1.367 -8.184 -0.646 1.00 0.34 C ATOM 285 O MET A 21 0.302 -8.618 -0.255 1.00 0.38 O ATOM 286 CB MET A 21 0.677 -8.992 -2.915 1.00 0.52 C ATOM 287 CG MET A 21 -0.539 -8.078 -3.078 1.00 0.62 C ATOM 288 SD MET A 21 -0.977 -7.957 -4.832 1.00 0.71 S ATOM 289 CE MET A 21 -1.823 -9.552 -4.966 1.00 1.25 C ATOM 0 H MET A 21 3.813 -8.464 -2.676 1.00 0.35 H new ATOM 0 HA MET A 21 1.878 -7.253 -2.519 1.00 0.40 H new ATOM 0 HB2 MET A 21 1.060 -9.283 -3.893 1.00 0.52 H new ATOM 0 HB3 MET A 21 0.390 -9.909 -2.400 1.00 0.52 H new ATOM 0 HG2 MET A 21 -1.381 -8.471 -2.509 1.00 0.62 H new ATOM 0 HG3 MET A 21 -0.319 -7.088 -2.679 1.00 0.62 H new ATOM 0 HE1 MET A 21 -2.183 -9.689 -5.986 1.00 1.25 H new ATOM 0 HE2 MET A 21 -1.129 -10.354 -4.715 1.00 1.25 H new ATOM 0 HE3 MET A 21 -2.668 -9.575 -4.277 1.00 1.25 H new ATOM 299 N ARG A 22 2.215 -7.629 0.174 1.00 0.30 N ATOM 300 CA ARG A 22 1.888 -7.517 1.621 1.00 0.30 C ATOM 301 C ARG A 22 1.169 -6.191 1.855 1.00 0.29 C ATOM 302 O ARG A 22 1.786 -5.178 2.114 1.00 0.34 O ATOM 303 CB ARG A 22 3.184 -7.553 2.437 1.00 0.35 C ATOM 304 CG ARG A 22 2.873 -7.886 3.900 1.00 0.53 C ATOM 305 CD ARG A 22 3.347 -9.307 4.223 1.00 0.93 C ATOM 306 NE ARG A 22 4.698 -9.536 3.635 1.00 0.73 N ATOM 307 CZ ARG A 22 5.117 -10.756 3.409 1.00 0.73 C ATOM 308 NH1 ARG A 22 4.325 -11.631 2.837 1.00 0.93 N ATOM 309 NH2 ARG A 22 6.335 -11.099 3.748 1.00 0.81 N ATOM 0 H ARG A 22 3.122 -7.248 -0.097 1.00 0.30 H new ATOM 0 HA ARG A 22 1.249 -8.344 1.929 1.00 0.30 H new ATOM 0 HB2 ARG A 22 3.864 -8.297 2.023 1.00 0.35 H new ATOM 0 HB3 ARG A 22 3.690 -6.590 2.374 1.00 0.35 H new ATOM 0 HG2 ARG A 22 3.366 -7.170 4.558 1.00 0.53 H new ATOM 0 HG3 ARG A 22 1.802 -7.800 4.082 1.00 0.53 H new ATOM 0 HD2 ARG A 22 3.381 -9.452 5.303 1.00 0.93 H new ATOM 0 HD3 ARG A 22 2.640 -10.035 3.826 1.00 0.93 H new ATOM 0 HE ARG A 22 5.296 -8.742 3.409 1.00 0.73 H new ATOM 0 HH11 ARG A 22 3.379 -11.362 2.566 1.00 0.93 H new ATOM 0 HH12 ARG A 22 4.655 -12.580 2.663 1.00 0.93 H new ATOM 0 HH21 ARG A 22 6.954 -10.417 4.186 1.00 0.81 H new ATOM 0 HH22 ARG A 22 6.665 -12.048 3.574 1.00 0.81 H new ATOM 323 N GLN A 23 -0.131 -6.183 1.749 1.00 0.30 N ATOM 324 CA GLN A 23 -0.886 -4.916 1.951 1.00 0.33 C ATOM 325 C GLN A 23 -0.944 -4.579 3.439 1.00 0.33 C ATOM 326 O GLN A 23 -1.395 -5.367 4.246 1.00 0.48 O ATOM 327 CB GLN A 23 -2.311 -5.074 1.414 1.00 0.39 C ATOM 328 CG GLN A 23 -2.445 -4.321 0.091 1.00 0.43 C ATOM 329 CD GLN A 23 -1.967 -5.217 -1.052 1.00 0.40 C ATOM 330 OE1 GLN A 23 -0.780 -5.401 -1.239 1.00 0.52 O ATOM 331 NE2 GLN A 23 -2.847 -5.789 -1.827 1.00 0.62 N ATOM 0 H GLN A 23 -0.703 -6.999 1.531 1.00 0.30 H new ATOM 0 HA GLN A 23 -0.380 -4.112 1.416 1.00 0.33 H new ATOM 0 HB2 GLN A 23 -2.541 -6.129 1.269 1.00 0.39 H new ATOM 0 HB3 GLN A 23 -3.029 -4.688 2.138 1.00 0.39 H new ATOM 0 HG2 GLN A 23 -3.483 -4.029 -0.071 1.00 0.43 H new ATOM 0 HG3 GLN A 23 -1.856 -3.404 0.120 1.00 0.43 H new ATOM 0 HE21 GLN A 23 -3.843 -5.634 -1.669 1.00 0.62 H new ATOM 0 HE22 GLN A 23 -2.539 -6.391 -2.591 1.00 0.62 H new ATOM 340 N ILE A 24 -0.502 -3.409 3.805 1.00 0.27 N ATOM 341 CA ILE A 24 -0.539 -3.009 5.237 1.00 0.30 C ATOM 342 C ILE A 24 -1.239 -1.653 5.364 1.00 0.33 C ATOM 343 O ILE A 24 -0.963 -0.883 6.263 1.00 0.42 O ATOM 344 CB ILE A 24 0.889 -2.897 5.780 1.00 0.31 C ATOM 345 CG1 ILE A 24 1.695 -1.923 4.914 1.00 0.34 C ATOM 346 CG2 ILE A 24 1.557 -4.274 5.756 1.00 0.31 C ATOM 347 CD1 ILE A 24 2.731 -2.697 4.096 1.00 0.41 C ATOM 0 H ILE A 24 -0.115 -2.710 3.171 1.00 0.27 H new ATOM 0 HA ILE A 24 -1.083 -3.760 5.809 1.00 0.30 H new ATOM 0 HB ILE A 24 0.856 -2.528 6.805 1.00 0.31 H new ATOM 0 HG12 ILE A 24 1.028 -1.375 4.249 1.00 0.34 H new ATOM 0 HG13 ILE A 24 2.192 -1.186 5.545 1.00 0.34 H new ATOM 0 HG21 ILE A 24 2.573 -4.192 6.143 1.00 0.31 H new ATOM 0 HG22 ILE A 24 0.987 -4.966 6.376 1.00 0.31 H new ATOM 0 HG23 ILE A 24 1.587 -4.646 4.732 1.00 0.31 H new ATOM 0 HD11 ILE A 24 3.303 -2.002 3.481 1.00 0.41 H new ATOM 0 HD12 ILE A 24 3.406 -3.225 4.770 1.00 0.41 H new ATOM 0 HD13 ILE A 24 2.224 -3.417 3.454 1.00 0.41 H new ATOM 359 N GLY A 25 -2.143 -1.349 4.472 1.00 0.36 N ATOM 360 CA GLY A 25 -2.852 -0.043 4.550 1.00 0.39 C ATOM 361 C GLY A 25 -3.244 0.400 3.142 1.00 0.35 C ATOM 362 O GLY A 25 -3.134 -0.354 2.194 1.00 0.33 O ATOM 0 H GLY A 25 -2.420 -1.949 3.695 1.00 0.36 H new ATOM 0 HA2 GLY A 25 -3.740 -0.134 5.176 1.00 0.39 H new ATOM 0 HA3 GLY A 25 -2.210 0.706 5.014 1.00 0.39 H new ATOM 366 N THR A 26 -3.701 1.612 2.993 1.00 0.41 N ATOM 367 CA THR A 26 -4.101 2.091 1.647 1.00 0.41 C ATOM 368 C THR A 26 -3.662 3.546 1.469 1.00 0.37 C ATOM 369 O THR A 26 -3.322 4.220 2.421 1.00 0.43 O ATOM 370 CB THR A 26 -5.620 1.982 1.511 1.00 0.48 C ATOM 371 OG1 THR A 26 -6.238 2.556 2.656 1.00 0.52 O ATOM 372 CG2 THR A 26 -6.015 0.508 1.406 1.00 0.60 C ATOM 0 H THR A 26 -3.814 2.289 3.747 1.00 0.41 H new ATOM 0 HA THR A 26 -3.623 1.482 0.879 1.00 0.41 H new ATOM 0 HB THR A 26 -5.946 2.512 0.616 1.00 0.48 H new ATOM 0 HG1 THR A 26 -6.646 1.848 3.197 1.00 0.52 H new ATOM 0 HG21 THR A 26 -7.098 0.427 1.309 1.00 0.60 H new ATOM 0 HG22 THR A 26 -5.538 0.065 0.532 1.00 0.60 H new ATOM 0 HG23 THR A 26 -5.691 -0.020 2.303 1.00 0.60 H new ATOM 380 N CYS A 27 -3.668 4.036 0.261 1.00 0.39 N ATOM 381 CA CYS A 27 -3.250 5.445 0.029 1.00 0.40 C ATOM 382 C CYS A 27 -4.272 6.139 -0.872 1.00 0.40 C ATOM 383 O CYS A 27 -4.797 5.553 -1.804 1.00 0.38 O ATOM 384 CB CYS A 27 -1.879 5.472 -0.648 1.00 0.48 C ATOM 385 SG CYS A 27 -0.683 4.563 0.359 1.00 0.45 S ATOM 0 H CYS A 27 -3.944 3.521 -0.575 1.00 0.39 H new ATOM 0 HA CYS A 27 -3.192 5.964 0.986 1.00 0.40 H new ATOM 0 HB2 CYS A 27 -1.945 5.028 -1.641 1.00 0.48 H new ATOM 0 HB3 CYS A 27 -1.549 6.502 -0.781 1.00 0.48 H new ATOM 390 N PHE A 28 -4.545 7.390 -0.602 1.00 0.48 N ATOM 391 CA PHE A 28 -5.521 8.157 -1.428 1.00 0.53 C ATOM 392 C PHE A 28 -6.858 7.418 -1.487 1.00 0.51 C ATOM 393 O PHE A 28 -7.554 7.463 -2.480 1.00 0.51 O ATOM 394 CB PHE A 28 -4.965 8.332 -2.842 1.00 0.56 C ATOM 395 CG PHE A 28 -3.566 8.892 -2.756 1.00 0.59 C ATOM 396 CD1 PHE A 28 -3.368 10.218 -2.358 1.00 0.91 C ATOM 397 CD2 PHE A 28 -2.467 8.084 -3.068 1.00 0.58 C ATOM 398 CE1 PHE A 28 -2.071 10.737 -2.271 1.00 1.08 C ATOM 399 CE2 PHE A 28 -1.169 8.604 -2.982 1.00 0.74 C ATOM 400 CZ PHE A 28 -0.972 9.930 -2.585 1.00 0.94 C ATOM 0 H PHE A 28 -4.127 7.917 0.165 1.00 0.48 H new ATOM 0 HA PHE A 28 -5.680 9.135 -0.975 1.00 0.53 H new ATOM 0 HB2 PHE A 28 -4.956 7.375 -3.364 1.00 0.56 H new ATOM 0 HB3 PHE A 28 -5.604 9.002 -3.417 1.00 0.56 H new ATOM 0 HD1 PHE A 28 -4.216 10.842 -2.118 1.00 0.91 H new ATOM 0 HD2 PHE A 28 -2.619 7.060 -3.375 1.00 0.58 H new ATOM 0 HE1 PHE A 28 -1.919 11.760 -1.961 1.00 1.08 H new ATOM 0 HE2 PHE A 28 -0.321 7.981 -3.222 1.00 0.74 H new ATOM 0 HZ PHE A 28 0.029 10.331 -2.521 1.00 0.94 H new ATOM 410 N GLY A 29 -7.229 6.745 -0.434 1.00 0.57 N ATOM 411 CA GLY A 29 -8.527 6.017 -0.443 1.00 0.61 C ATOM 412 C GLY A 29 -8.289 4.557 -0.827 1.00 0.59 C ATOM 413 O GLY A 29 -7.438 3.892 -0.272 1.00 0.62 O ATOM 0 H GLY A 29 -6.691 6.668 0.429 1.00 0.57 H new ATOM 0 HA2 GLY A 29 -8.995 6.074 0.540 1.00 0.61 H new ATOM 0 HA3 GLY A 29 -9.213 6.483 -1.150 1.00 0.61 H new ATOM 417 N ARG A 30 -9.045 4.051 -1.764 1.00 0.58 N ATOM 418 CA ARG A 30 -8.875 2.630 -2.174 1.00 0.63 C ATOM 419 C ARG A 30 -8.138 2.455 -3.532 1.00 0.54 C ATOM 420 O ARG A 30 -7.918 1.328 -3.925 1.00 0.60 O ATOM 421 CB ARG A 30 -10.256 1.983 -2.284 1.00 0.77 C ATOM 422 CG ARG A 30 -10.451 0.984 -1.139 1.00 0.97 C ATOM 423 CD ARG A 30 -10.647 1.743 0.175 1.00 1.07 C ATOM 424 NE ARG A 30 -9.390 1.687 0.973 1.00 1.18 N ATOM 425 CZ ARG A 30 -9.442 1.793 2.276 1.00 0.97 C ATOM 426 NH1 ARG A 30 -9.939 0.813 2.989 1.00 1.21 N ATOM 427 NH2 ARG A 30 -8.999 2.878 2.860 1.00 1.19 N ATOM 0 H ARG A 30 -9.773 4.562 -2.263 1.00 0.58 H new ATOM 0 HA ARG A 30 -8.257 2.154 -1.413 1.00 0.63 H new ATOM 0 HB2 ARG A 30 -11.031 2.749 -2.247 1.00 0.77 H new ATOM 0 HB3 ARG A 30 -10.355 1.475 -3.243 1.00 0.77 H new ATOM 0 HG2 ARG A 30 -11.316 0.351 -1.338 1.00 0.97 H new ATOM 0 HG3 ARG A 30 -9.585 0.326 -1.065 1.00 0.97 H new ATOM 0 HD2 ARG A 30 -10.916 2.780 -0.028 1.00 1.07 H new ATOM 0 HD3 ARG A 30 -11.469 1.306 0.741 1.00 1.07 H new ATOM 0 HE ARG A 30 -8.492 1.566 0.505 1.00 1.18 H new ATOM 0 HH11 ARG A 30 -10.284 -0.029 2.528 1.00 1.21 H new ATOM 0 HH12 ARG A 30 -9.981 0.892 4.005 1.00 1.21 H new ATOM 0 HH21 ARG A 30 -8.614 3.638 2.299 1.00 1.19 H new ATOM 0 HH22 ARG A 30 -9.039 2.963 3.876 1.00 1.19 H new ATOM 441 N PRO A 31 -7.764 3.517 -4.233 1.00 0.48 N ATOM 442 CA PRO A 31 -7.065 3.359 -5.522 1.00 0.45 C ATOM 443 C PRO A 31 -5.618 2.929 -5.287 1.00 0.37 C ATOM 444 O PRO A 31 -5.128 1.999 -5.899 1.00 0.46 O ATOM 445 CB PRO A 31 -7.135 4.748 -6.160 1.00 0.45 C ATOM 446 CG PRO A 31 -7.363 5.743 -5.003 1.00 0.46 C ATOM 447 CD PRO A 31 -7.972 4.930 -3.845 1.00 0.51 C ATOM 0 HA PRO A 31 -7.510 2.595 -6.159 1.00 0.45 H new ATOM 0 HB2 PRO A 31 -6.213 4.978 -6.695 1.00 0.45 H new ATOM 0 HB3 PRO A 31 -7.946 4.802 -6.886 1.00 0.45 H new ATOM 0 HG2 PRO A 31 -6.425 6.208 -4.700 1.00 0.46 H new ATOM 0 HG3 PRO A 31 -8.033 6.547 -5.308 1.00 0.46 H new ATOM 0 HD2 PRO A 31 -7.481 5.158 -2.899 1.00 0.51 H new ATOM 0 HD3 PRO A 31 -9.031 5.154 -3.717 1.00 0.51 H new ATOM 455 N VAL A 32 -4.929 3.585 -4.396 1.00 0.29 N ATOM 456 CA VAL A 32 -3.528 3.195 -4.121 1.00 0.26 C ATOM 457 C VAL A 32 -3.511 2.383 -2.829 1.00 0.23 C ATOM 458 O VAL A 32 -4.306 2.609 -1.941 1.00 0.28 O ATOM 459 CB VAL A 32 -2.674 4.454 -3.974 1.00 0.30 C ATOM 460 CG1 VAL A 32 -1.195 4.076 -3.995 1.00 0.38 C ATOM 461 CG2 VAL A 32 -2.974 5.402 -5.139 1.00 0.45 C ATOM 0 H VAL A 32 -5.279 4.372 -3.850 1.00 0.29 H new ATOM 0 HA VAL A 32 -3.122 2.597 -4.937 1.00 0.26 H new ATOM 0 HB VAL A 32 -2.906 4.945 -3.029 1.00 0.30 H new ATOM 0 HG11 VAL A 32 -0.588 4.975 -3.890 1.00 0.38 H new ATOM 0 HG12 VAL A 32 -0.982 3.396 -3.170 1.00 0.38 H new ATOM 0 HG13 VAL A 32 -0.958 3.587 -4.940 1.00 0.38 H new ATOM 0 HG21 VAL A 32 -2.368 6.303 -5.040 1.00 0.45 H new ATOM 0 HG22 VAL A 32 -2.738 4.907 -6.081 1.00 0.45 H new ATOM 0 HG23 VAL A 32 -4.030 5.672 -5.126 1.00 0.45 H new ATOM 471 N LYS A 33 -2.636 1.425 -2.716 1.00 0.22 N ATOM 472 CA LYS A 33 -2.610 0.604 -1.478 1.00 0.24 C ATOM 473 C LYS A 33 -1.199 0.575 -0.899 1.00 0.22 C ATOM 474 O LYS A 33 -0.230 0.803 -1.592 1.00 0.26 O ATOM 475 CB LYS A 33 -3.052 -0.823 -1.806 1.00 0.31 C ATOM 476 CG LYS A 33 -4.497 -0.808 -2.306 1.00 0.35 C ATOM 477 CD LYS A 33 -4.656 -1.822 -3.441 1.00 0.40 C ATOM 478 CE LYS A 33 -5.043 -1.089 -4.729 1.00 0.50 C ATOM 479 NZ LYS A 33 -3.837 -0.445 -5.322 1.00 0.45 N ATOM 0 H LYS A 33 -1.943 1.177 -3.422 1.00 0.22 H new ATOM 0 HA LYS A 33 -3.288 1.042 -0.745 1.00 0.24 H new ATOM 0 HB2 LYS A 33 -2.398 -1.252 -2.565 1.00 0.31 H new ATOM 0 HB3 LYS A 33 -2.969 -1.453 -0.921 1.00 0.31 H new ATOM 0 HG2 LYS A 33 -5.178 -1.050 -1.490 1.00 0.35 H new ATOM 0 HG3 LYS A 33 -4.761 0.190 -2.656 1.00 0.35 H new ATOM 0 HD2 LYS A 33 -3.725 -2.370 -3.587 1.00 0.40 H new ATOM 0 HD3 LYS A 33 -5.420 -2.555 -3.184 1.00 0.40 H new ATOM 0 HE2 LYS A 33 -5.480 -1.790 -5.440 1.00 0.50 H new ATOM 0 HE3 LYS A 33 -5.802 -0.336 -4.516 1.00 0.50 H new ATOM 0 HZ1 LYS A 33 -4.061 0.536 -5.584 1.00 0.45 H new ATOM 0 HZ2 LYS A 33 -3.064 -0.450 -4.627 1.00 0.45 H new ATOM 0 HZ3 LYS A 33 -3.544 -0.971 -6.170 1.00 0.45 H new ATOM 493 N CYS A 34 -1.079 0.278 0.364 1.00 0.21 N ATOM 494 CA CYS A 34 0.266 0.211 0.991 1.00 0.22 C ATOM 495 C CYS A 34 0.781 -1.214 0.851 1.00 0.21 C ATOM 496 O CYS A 34 0.708 -2.004 1.769 1.00 0.27 O ATOM 497 CB CYS A 34 0.158 0.569 2.474 1.00 0.25 C ATOM 498 SG CYS A 34 0.006 2.361 2.651 1.00 0.29 S ATOM 0 H CYS A 34 -1.859 0.078 0.990 1.00 0.21 H new ATOM 0 HA CYS A 34 0.945 0.911 0.506 1.00 0.22 H new ATOM 0 HB2 CYS A 34 -0.707 0.074 2.917 1.00 0.25 H new ATOM 0 HB3 CYS A 34 1.038 0.213 3.010 1.00 0.25 H new ATOM 503 N CYS A 35 1.278 -1.558 -0.299 1.00 0.21 N ATOM 504 CA CYS A 35 1.774 -2.942 -0.505 1.00 0.21 C ATOM 505 C CYS A 35 3.271 -3.000 -0.215 1.00 0.21 C ATOM 506 O CYS A 35 4.001 -2.067 -0.479 1.00 0.31 O ATOM 507 CB CYS A 35 1.518 -3.352 -1.953 1.00 0.25 C ATOM 508 SG CYS A 35 -0.105 -2.736 -2.469 1.00 0.31 S ATOM 0 H CYS A 35 1.363 -0.940 -1.106 1.00 0.21 H new ATOM 0 HA CYS A 35 1.253 -3.622 0.169 1.00 0.21 H new ATOM 0 HB2 CYS A 35 2.296 -2.948 -2.601 1.00 0.25 H new ATOM 0 HB3 CYS A 35 1.555 -4.437 -2.048 1.00 0.25 H new ATOM 513 N ARG A 36 3.732 -4.092 0.326 1.00 0.25 N ATOM 514 CA ARG A 36 5.180 -4.222 0.632 1.00 0.27 C ATOM 515 C ARG A 36 5.774 -5.324 -0.239 1.00 0.32 C ATOM 516 O ARG A 36 5.094 -6.257 -0.621 1.00 0.44 O ATOM 517 CB ARG A 36 5.356 -4.601 2.102 1.00 0.27 C ATOM 518 CG ARG A 36 6.474 -3.760 2.719 1.00 0.41 C ATOM 519 CD ARG A 36 6.460 -3.932 4.238 1.00 0.48 C ATOM 520 NE ARG A 36 6.519 -5.384 4.580 1.00 0.57 N ATOM 521 CZ ARG A 36 6.702 -5.760 5.820 1.00 0.78 C ATOM 522 NH1 ARG A 36 6.280 -5.004 6.806 1.00 1.22 N ATOM 523 NH2 ARG A 36 7.305 -6.895 6.072 1.00 0.89 N ATOM 0 H ARG A 36 3.164 -4.903 0.570 1.00 0.25 H new ATOM 0 HA ARG A 36 5.684 -3.276 0.434 1.00 0.27 H new ATOM 0 HB2 ARG A 36 4.424 -4.439 2.644 1.00 0.27 H new ATOM 0 HB3 ARG A 36 5.595 -5.661 2.189 1.00 0.27 H new ATOM 0 HG2 ARG A 36 7.439 -4.067 2.316 1.00 0.41 H new ATOM 0 HG3 ARG A 36 6.339 -2.710 2.460 1.00 0.41 H new ATOM 0 HD2 ARG A 36 7.308 -3.409 4.681 1.00 0.48 H new ATOM 0 HD3 ARG A 36 5.557 -3.486 4.656 1.00 0.48 H new ATOM 0 HE ARG A 36 6.416 -6.084 3.846 1.00 0.57 H new ATOM 0 HH11 ARG A 36 5.809 -4.122 6.606 1.00 1.22 H new ATOM 0 HH12 ARG A 36 6.423 -5.299 7.772 1.00 1.22 H new ATOM 0 HH21 ARG A 36 7.630 -7.482 5.303 1.00 0.89 H new ATOM 0 HH22 ARG A 36 7.450 -7.192 7.037 1.00 0.89 H new ATOM 537 N SER A 37 7.037 -5.235 -0.545 1.00 0.37 N ATOM 538 CA SER A 37 7.674 -6.286 -1.378 1.00 0.45 C ATOM 539 C SER A 37 8.382 -7.295 -0.466 1.00 0.41 C ATOM 540 O SER A 37 9.200 -8.077 -0.908 1.00 0.55 O ATOM 541 CB SER A 37 8.691 -5.637 -2.313 1.00 0.58 C ATOM 542 OG SER A 37 8.487 -4.229 -2.317 1.00 0.74 O ATOM 0 H SER A 37 7.655 -4.478 -0.253 1.00 0.37 H new ATOM 0 HA SER A 37 6.916 -6.801 -1.967 1.00 0.45 H new ATOM 0 HB2 SER A 37 9.704 -5.869 -1.986 1.00 0.58 H new ATOM 0 HB3 SER A 37 8.582 -6.036 -3.322 1.00 0.58 H new ATOM 0 HG SER A 37 8.984 -3.824 -1.575 1.00 0.74 H new ATOM 548 N TRP A 38 8.073 -7.286 0.806 1.00 0.37 N ATOM 549 CA TRP A 38 8.719 -8.240 1.744 1.00 0.43 C ATOM 550 C TRP A 38 7.857 -8.342 3.000 1.00 0.47 C ATOM 551 O TRP A 38 6.781 -7.768 2.999 1.00 0.49 O ATOM 552 CB TRP A 38 10.116 -7.734 2.117 1.00 0.49 C ATOM 553 CG TRP A 38 10.005 -6.413 2.809 1.00 0.56 C ATOM 554 CD1 TRP A 38 9.918 -6.244 4.147 1.00 0.74 C ATOM 555 CD2 TRP A 38 9.974 -5.079 2.225 1.00 0.59 C ATOM 556 NE1 TRP A 38 9.832 -4.892 4.423 1.00 0.84 N ATOM 557 CE2 TRP A 38 9.863 -4.133 3.271 1.00 0.76 C ATOM 558 CE3 TRP A 38 10.029 -4.604 0.905 1.00 0.64 C ATOM 559 CZ2 TRP A 38 9.809 -2.763 3.014 1.00 0.89 C ATOM 560 CZ3 TRP A 38 9.975 -3.226 0.643 1.00 0.81 C ATOM 561 CH2 TRP A 38 9.865 -2.308 1.695 1.00 0.91 C ATOM 562 OXT TRP A 38 8.282 -8.986 3.944 1.00 0.62 O ATOM 0 H TRP A 38 7.396 -6.653 1.233 1.00 0.37 H new ATOM 0 HA TRP A 38 8.814 -9.219 1.274 1.00 0.43 H new ATOM 0 HB2 TRP A 38 10.613 -8.455 2.766 1.00 0.49 H new ATOM 0 HB3 TRP A 38 10.729 -7.636 1.221 1.00 0.49 H new ATOM 0 HD1 TRP A 38 9.916 -7.036 4.881 1.00 0.74 H new ATOM 0 HE1 TRP A 38 9.755 -4.503 5.363 1.00 0.84 H new ATOM 0 HE3 TRP A 38 10.113 -5.303 0.086 1.00 0.64 H new ATOM 0 HZ2 TRP A 38 9.725 -2.059 3.829 1.00 0.89 H new ATOM 0 HZ3 TRP A 38 10.019 -2.871 -0.376 1.00 0.81 H new ATOM 0 HH2 TRP A 38 9.824 -1.249 1.486 1.00 0.91 H new TER 573 TRP A 38