USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 264 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 ASP N :NH3+ -139:sc= 0.108 (180deg=-0.0222) USER MOD Single : A 5 GLN : amide:sc= -0.0533 X(o=-0.053,f=-0.057) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0154 USER MOD Single : A 17 SER OG : rot -79:sc= 0.68 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.135 USER MOD Single : A 29 TYR OH : rot -4:sc= 0.458 USER MOD Single : A 30 MET CE :methyl 167:sc= 0 (180deg=-0.141) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 94:sc= 0.893 USER MOD Single : A 35 ASN : amide:sc= 0.869 K(o=0.87,f=-0.1) USER MOD Single : A 39 TYR OH : rot -87:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -8.537 3.883 4.370 1.00 4.59 N ATOM 2 CA ASP A 1 -8.596 3.540 5.804 1.00 2.69 C ATOM 3 C ASP A 1 -7.174 3.362 6.318 1.00 2.30 C ATOM 4 O ASP A 1 -6.288 4.058 5.830 1.00 3.77 O ATOM 5 CB ASP A 1 -9.521 2.356 6.052 1.00 3.58 C ATOM 6 CG ASP A 1 -10.083 2.276 7.451 1.00 4.22 C ATOM 7 OD1 ASP A 1 -9.331 2.516 8.413 1.00 4.35 O ATOM 8 OD2 ASP A 1 -11.292 1.990 7.557 1.00 5.38 O ATOM 0 H1 ASP A 1 -9.238 4.622 4.161 1.00 4.59 H new ATOM 0 H2 ASP A 1 -7.586 4.232 4.135 1.00 4.59 H new ATOM 0 H3 ASP A 1 -8.746 3.037 3.802 1.00 4.59 H new ATOM 0 HA ASP A 1 -9.044 4.349 6.380 1.00 2.69 H new ATOM 0 HB2 ASP A 1 -10.349 2.405 5.345 1.00 3.58 H new ATOM 0 HB3 ASP A 1 -8.976 1.436 5.841 1.00 3.58 H new ATOM 15 N ALA A 2 -6.926 2.449 7.251 1.00 1.09 N ATOM 16 CA ALA A 2 -5.605 2.045 7.719 1.00 0.74 C ATOM 17 C ALA A 2 -4.621 1.794 6.567 1.00 0.52 C ATOM 18 O ALA A 2 -3.419 1.976 6.727 1.00 0.56 O ATOM 19 CB ALA A 2 -5.748 0.807 8.593 1.00 0.97 C ATOM 0 H ALA A 2 -7.677 1.946 7.724 1.00 1.09 H new ATOM 0 HA ALA A 2 -5.184 2.865 8.301 1.00 0.74 H new ATOM 0 HB1 ALA A 2 -4.765 0.497 8.948 1.00 0.97 H new ATOM 0 HB2 ALA A 2 -6.387 1.036 9.446 1.00 0.97 H new ATOM 0 HB3 ALA A 2 -6.195 0.001 8.011 1.00 0.97 H new ATOM 25 N CYS A 3 -5.138 1.477 5.380 1.00 0.50 N ATOM 26 CA CYS A 3 -4.407 1.498 4.120 1.00 0.52 C ATOM 27 C CYS A 3 -3.365 2.618 4.078 1.00 0.53 C ATOM 28 O CYS A 3 -2.187 2.348 3.849 1.00 0.51 O ATOM 29 CB CYS A 3 -5.402 1.764 2.981 1.00 0.74 C ATOM 30 SG CYS A 3 -6.347 0.362 2.361 1.00 0.73 S ATOM 0 H CYS A 3 -6.110 1.189 5.269 1.00 0.50 H new ATOM 0 HA CYS A 3 -3.902 0.538 4.017 1.00 0.52 H new ATOM 0 HB2 CYS A 3 -6.108 2.522 3.321 1.00 0.74 H new ATOM 0 HB3 CYS A 3 -4.850 2.194 2.145 1.00 0.74 H new ATOM 35 N GLU A 4 -3.749 3.872 4.301 1.00 0.66 N ATOM 36 CA GLU A 4 -2.781 4.959 4.206 1.00 0.79 C ATOM 37 C GLU A 4 -1.605 4.742 5.159 1.00 0.70 C ATOM 38 O GLU A 4 -0.473 4.923 4.736 1.00 0.68 O ATOM 39 CB GLU A 4 -3.423 6.342 4.343 1.00 1.01 C ATOM 40 CG GLU A 4 -4.186 6.527 5.654 1.00 2.92 C ATOM 41 CD GLU A 4 -3.405 7.256 6.726 1.00 4.55 C ATOM 42 OE1 GLU A 4 -2.986 8.406 6.472 1.00 4.72 O ATOM 43 OE2 GLU A 4 -3.319 6.699 7.836 1.00 6.20 O ATOM 0 H GLU A 4 -4.698 4.156 4.543 1.00 0.66 H new ATOM 0 HA GLU A 4 -2.373 4.938 3.195 1.00 0.79 H new ATOM 0 HB2 GLU A 4 -2.647 7.104 4.272 1.00 1.01 H new ATOM 0 HB3 GLU A 4 -4.105 6.503 3.508 1.00 1.01 H new ATOM 0 HG2 GLU A 4 -5.105 7.077 5.452 1.00 2.92 H new ATOM 0 HG3 GLU A 4 -4.477 5.548 6.034 1.00 2.92 H new ATOM 50 N GLN A 5 -1.856 4.315 6.397 1.00 0.69 N ATOM 51 CA GLN A 5 -0.823 3.986 7.372 1.00 0.76 C ATOM 52 C GLN A 5 0.131 2.942 6.798 1.00 0.56 C ATOM 53 O GLN A 5 1.346 3.140 6.830 1.00 0.54 O ATOM 54 CB GLN A 5 -1.475 3.561 8.707 1.00 0.95 C ATOM 55 CG GLN A 5 -0.673 2.583 9.582 1.00 2.35 C ATOM 56 CD GLN A 5 0.649 3.162 10.061 1.00 3.01 C ATOM 57 OE1 GLN A 5 1.717 2.670 9.703 1.00 4.59 O ATOM 58 NE2 GLN A 5 0.587 4.202 10.878 1.00 2.93 N ATOM 0 H GLN A 5 -2.803 4.187 6.754 1.00 0.69 H new ATOM 0 HA GLN A 5 -0.217 4.866 7.589 1.00 0.76 H new ATOM 0 HB2 GLN A 5 -1.672 4.460 9.292 1.00 0.95 H new ATOM 0 HB3 GLN A 5 -2.441 3.107 8.486 1.00 0.95 H new ATOM 0 HG2 GLN A 5 -1.274 2.300 10.446 1.00 2.35 H new ATOM 0 HG3 GLN A 5 -0.480 1.672 9.016 1.00 2.35 H new ATOM 0 HE21 GLN A 5 -0.319 4.582 11.152 1.00 2.93 H new ATOM 0 HE22 GLN A 5 1.445 4.623 11.233 1.00 2.93 H new ATOM 67 N ALA A 6 -0.408 1.837 6.274 1.00 0.51 N ATOM 68 CA ALA A 6 0.419 0.816 5.637 1.00 0.42 C ATOM 69 C ALA A 6 1.364 1.483 4.648 1.00 0.31 C ATOM 70 O ALA A 6 2.583 1.313 4.685 1.00 0.34 O ATOM 71 CB ALA A 6 -0.448 -0.202 4.881 1.00 0.46 C ATOM 0 H ALA A 6 -1.407 1.630 6.280 1.00 0.51 H new ATOM 0 HA ALA A 6 0.979 0.294 6.413 1.00 0.42 H new ATOM 0 HB1 ALA A 6 0.193 -0.951 4.416 1.00 0.46 H new ATOM 0 HB2 ALA A 6 -1.129 -0.689 5.579 1.00 0.46 H new ATOM 0 HB3 ALA A 6 -1.024 0.311 4.111 1.00 0.46 H new ATOM 77 N ALA A 7 0.765 2.249 3.747 1.00 0.30 N ATOM 78 CA ALA A 7 1.502 2.872 2.678 1.00 0.32 C ATOM 79 C ALA A 7 2.501 3.907 3.165 1.00 0.38 C ATOM 80 O ALA A 7 3.603 3.985 2.629 1.00 0.39 O ATOM 81 CB ALA A 7 0.543 3.385 1.618 1.00 0.45 C ATOM 0 H ALA A 7 -0.235 2.449 3.743 1.00 0.30 H new ATOM 0 HA ALA A 7 2.129 2.115 2.207 1.00 0.32 H new ATOM 0 HB1 ALA A 7 1.108 3.855 0.813 1.00 0.45 H new ATOM 0 HB2 ALA A 7 -0.036 2.553 1.217 1.00 0.45 H new ATOM 0 HB3 ALA A 7 -0.133 4.116 2.062 1.00 0.45 H new ATOM 87 N ILE A 8 2.149 4.661 4.198 1.00 0.47 N ATOM 88 CA ILE A 8 3.017 5.650 4.802 1.00 0.49 C ATOM 89 C ILE A 8 4.333 4.978 5.165 1.00 0.41 C ATOM 90 O ILE A 8 5.398 5.546 4.928 1.00 0.45 O ATOM 91 CB ILE A 8 2.310 6.326 6.001 1.00 0.61 C ATOM 92 CG1 ILE A 8 1.935 7.775 5.671 1.00 0.73 C ATOM 93 CG2 ILE A 8 3.136 6.324 7.285 1.00 0.65 C ATOM 94 CD1 ILE A 8 0.779 7.819 4.683 1.00 0.89 C ATOM 0 H ILE A 8 1.234 4.597 4.644 1.00 0.47 H new ATOM 0 HA ILE A 8 3.241 6.456 4.103 1.00 0.49 H new ATOM 0 HB ILE A 8 1.418 5.725 6.178 1.00 0.61 H new ATOM 0 HG12 ILE A 8 1.659 8.302 6.585 1.00 0.73 H new ATOM 0 HG13 ILE A 8 2.798 8.293 5.252 1.00 0.73 H new ATOM 0 HG21 ILE A 8 2.574 6.815 8.080 1.00 0.65 H new ATOM 0 HG22 ILE A 8 3.354 5.296 7.576 1.00 0.65 H new ATOM 0 HG23 ILE A 8 4.071 6.859 7.117 1.00 0.65 H new ATOM 0 HD11 ILE A 8 0.528 8.857 4.462 1.00 0.89 H new ATOM 0 HD12 ILE A 8 1.068 7.311 3.763 1.00 0.89 H new ATOM 0 HD13 ILE A 8 -0.088 7.320 5.116 1.00 0.89 H new ATOM 106 N GLN A 9 4.279 3.759 5.711 1.00 0.38 N ATOM 107 CA GLN A 9 5.497 3.162 6.218 1.00 0.42 C ATOM 108 C GLN A 9 6.362 2.716 5.017 1.00 0.42 C ATOM 109 O GLN A 9 7.537 2.401 5.192 1.00 0.58 O ATOM 110 CB GLN A 9 5.170 2.008 7.179 1.00 0.53 C ATOM 111 CG GLN A 9 6.413 1.683 8.016 1.00 0.70 C ATOM 112 CD GLN A 9 6.369 0.338 8.723 1.00 1.74 C ATOM 113 OE1 GLN A 9 5.368 -0.025 9.341 1.00 2.77 O ATOM 114 NE2 GLN A 9 7.462 -0.404 8.664 1.00 3.11 N ATOM 0 H GLN A 9 3.436 3.193 5.807 1.00 0.38 H new ATOM 0 HA GLN A 9 6.068 3.887 6.798 1.00 0.42 H new ATOM 0 HB2 GLN A 9 4.340 2.285 7.830 1.00 0.53 H new ATOM 0 HB3 GLN A 9 4.855 1.129 6.617 1.00 0.53 H new ATOM 0 HG2 GLN A 9 7.288 1.708 7.367 1.00 0.70 H new ATOM 0 HG3 GLN A 9 6.547 2.466 8.762 1.00 0.70 H new ATOM 0 HE21 GLN A 9 8.275 -0.074 8.143 1.00 3.11 H new ATOM 0 HE22 GLN A 9 7.492 -1.306 9.139 1.00 3.11 H new ATOM 123 N CYS A 10 5.835 2.705 3.785 1.00 0.36 N ATOM 124 CA CYS A 10 6.591 2.433 2.562 1.00 0.42 C ATOM 125 C CYS A 10 6.781 0.924 2.440 1.00 0.46 C ATOM 126 O CYS A 10 7.879 0.445 2.155 1.00 0.63 O ATOM 127 CB CYS A 10 7.909 3.244 2.532 1.00 0.51 C ATOM 128 SG CYS A 10 8.614 3.823 0.968 1.00 0.83 S ATOM 0 H CYS A 10 4.847 2.890 3.611 1.00 0.36 H new ATOM 0 HA CYS A 10 6.042 2.767 1.682 1.00 0.42 H new ATOM 0 HB2 CYS A 10 7.757 4.123 3.158 1.00 0.51 H new ATOM 0 HB3 CYS A 10 8.670 2.634 3.019 1.00 0.51 H new ATOM 133 N VAL A 11 5.708 0.163 2.691 1.00 0.42 N ATOM 134 CA VAL A 11 5.678 -1.288 2.625 1.00 0.48 C ATOM 135 C VAL A 11 4.421 -1.743 1.872 1.00 0.52 C ATOM 136 O VAL A 11 3.316 -1.668 2.408 1.00 0.45 O ATOM 137 CB VAL A 11 5.731 -1.933 4.012 1.00 0.47 C ATOM 138 CG1 VAL A 11 6.991 -2.778 4.202 1.00 0.72 C ATOM 139 CG2 VAL A 11 5.664 -0.908 5.128 1.00 0.50 C ATOM 0 H VAL A 11 4.808 0.564 2.955 1.00 0.42 H new ATOM 0 HA VAL A 11 6.568 -1.615 2.088 1.00 0.48 H new ATOM 0 HB VAL A 11 4.852 -2.575 4.066 1.00 0.47 H new ATOM 0 HG11 VAL A 11 6.988 -3.217 5.200 1.00 0.72 H new ATOM 0 HG12 VAL A 11 7.012 -3.573 3.456 1.00 0.72 H new ATOM 0 HG13 VAL A 11 7.873 -2.148 4.086 1.00 0.72 H new ATOM 0 HG21 VAL A 11 5.705 -1.416 6.092 1.00 0.50 H new ATOM 0 HG22 VAL A 11 6.507 -0.222 5.043 1.00 0.50 H new ATOM 0 HG23 VAL A 11 4.732 -0.348 5.052 1.00 0.50 H new ATOM 149 N GLU A 12 4.576 -2.259 0.652 1.00 0.69 N ATOM 150 CA GLU A 12 3.467 -2.869 -0.077 1.00 0.75 C ATOM 151 C GLU A 12 2.819 -3.953 0.765 1.00 0.57 C ATOM 152 O GLU A 12 1.604 -4.086 0.816 1.00 0.54 O ATOM 153 CB GLU A 12 3.917 -3.479 -1.405 1.00 1.01 C ATOM 154 CG GLU A 12 4.125 -2.430 -2.499 1.00 1.28 C ATOM 155 CD GLU A 12 4.370 -3.071 -3.845 1.00 1.63 C ATOM 156 OE1 GLU A 12 4.655 -4.290 -3.860 1.00 1.57 O ATOM 157 OE2 GLU A 12 4.354 -2.356 -4.863 1.00 2.95 O ATOM 0 H GLU A 12 5.463 -2.266 0.148 1.00 0.69 H new ATOM 0 HA GLU A 12 2.751 -2.075 -0.289 1.00 0.75 H new ATOM 0 HB2 GLU A 12 4.847 -4.027 -1.251 1.00 1.01 H new ATOM 0 HB3 GLU A 12 3.173 -4.202 -1.738 1.00 1.01 H new ATOM 0 HG2 GLU A 12 3.248 -1.785 -2.557 1.00 1.28 H new ATOM 0 HG3 GLU A 12 4.972 -1.795 -2.238 1.00 1.28 H new ATOM 164 N SER A 13 3.651 -4.730 1.436 1.00 0.53 N ATOM 165 CA SER A 13 3.192 -5.842 2.240 1.00 0.51 C ATOM 166 C SER A 13 2.225 -5.404 3.333 1.00 0.57 C ATOM 167 O SER A 13 1.302 -6.146 3.679 1.00 1.14 O ATOM 168 CB SER A 13 4.411 -6.578 2.805 1.00 0.67 C ATOM 169 OG SER A 13 5.402 -6.701 1.795 1.00 1.85 O ATOM 0 H SER A 13 4.663 -4.605 1.437 1.00 0.53 H new ATOM 0 HA SER A 13 2.624 -6.526 1.610 1.00 0.51 H new ATOM 0 HB2 SER A 13 4.813 -6.034 3.659 1.00 0.67 H new ATOM 0 HB3 SER A 13 4.119 -7.565 3.164 1.00 0.67 H new ATOM 0 HG SER A 13 6.182 -7.170 2.158 1.00 1.85 H new ATOM 175 N ALA A 14 2.412 -4.189 3.846 1.00 0.26 N ATOM 176 CA ALA A 14 1.453 -3.622 4.763 1.00 0.27 C ATOM 177 C ALA A 14 0.127 -3.475 4.026 1.00 0.28 C ATOM 178 O ALA A 14 -0.867 -4.020 4.476 1.00 0.35 O ATOM 179 CB ALA A 14 1.980 -2.318 5.366 1.00 0.31 C ATOM 0 H ALA A 14 3.213 -3.592 3.639 1.00 0.26 H new ATOM 0 HA ALA A 14 1.289 -4.277 5.618 1.00 0.27 H new ATOM 0 HB1 ALA A 14 1.239 -1.910 6.054 1.00 0.31 H new ATOM 0 HB2 ALA A 14 2.907 -2.515 5.905 1.00 0.31 H new ATOM 0 HB3 ALA A 14 2.170 -1.599 4.569 1.00 0.31 H new ATOM 185 N CYS A 15 0.088 -2.816 2.864 1.00 0.28 N ATOM 186 CA CYS A 15 -1.155 -2.648 2.112 1.00 0.33 C ATOM 187 C CYS A 15 -1.791 -4.000 1.818 1.00 0.35 C ATOM 188 O CYS A 15 -2.998 -4.143 1.954 1.00 0.37 O ATOM 189 CB CYS A 15 -0.859 -2.017 0.743 1.00 0.41 C ATOM 190 SG CYS A 15 -0.078 -0.403 0.704 1.00 0.69 S ATOM 0 H CYS A 15 0.905 -2.391 2.425 1.00 0.28 H new ATOM 0 HA CYS A 15 -1.815 -2.023 2.714 1.00 0.33 H new ATOM 0 HB2 CYS A 15 -0.224 -2.708 0.189 1.00 0.41 H new ATOM 0 HB3 CYS A 15 -1.801 -1.944 0.199 1.00 0.41 H new ATOM 195 N GLU A 16 -1.001 -4.980 1.377 1.00 0.38 N ATOM 196 CA GLU A 16 -1.506 -6.276 0.954 1.00 0.51 C ATOM 197 C GLU A 16 -2.374 -6.895 2.057 1.00 0.55 C ATOM 198 O GLU A 16 -3.409 -7.499 1.775 1.00 0.69 O ATOM 199 CB GLU A 16 -0.338 -7.198 0.563 1.00 0.60 C ATOM 200 CG GLU A 16 -0.804 -8.358 -0.337 1.00 1.61 C ATOM 201 CD GLU A 16 -0.447 -8.136 -1.794 1.00 3.17 C ATOM 202 OE1 GLU A 16 0.708 -8.459 -2.133 1.00 3.74 O ATOM 203 OE2 GLU A 16 -1.277 -7.624 -2.579 1.00 4.67 O ATOM 0 H GLU A 16 0.013 -4.891 1.305 1.00 0.38 H new ATOM 0 HA GLU A 16 -2.136 -6.146 0.074 1.00 0.51 H new ATOM 0 HB2 GLU A 16 0.425 -6.618 0.043 1.00 0.60 H new ATOM 0 HB3 GLU A 16 0.126 -7.600 1.464 1.00 0.60 H new ATOM 0 HG2 GLU A 16 -0.351 -9.287 0.008 1.00 1.61 H new ATOM 0 HG3 GLU A 16 -1.884 -8.476 -0.244 1.00 1.61 H new ATOM 210 N SER A 17 -1.930 -6.776 3.308 1.00 0.56 N ATOM 211 CA SER A 17 -2.634 -7.314 4.459 1.00 0.67 C ATOM 212 C SER A 17 -3.710 -6.342 4.958 1.00 0.75 C ATOM 213 O SER A 17 -4.788 -6.756 5.389 1.00 1.44 O ATOM 214 CB SER A 17 -1.603 -7.645 5.549 1.00 0.79 C ATOM 215 OG SER A 17 -0.635 -6.618 5.705 1.00 1.88 O ATOM 0 H SER A 17 -1.062 -6.297 3.547 1.00 0.56 H new ATOM 0 HA SER A 17 -3.159 -8.227 4.178 1.00 0.67 H new ATOM 0 HB2 SER A 17 -2.118 -7.803 6.497 1.00 0.79 H new ATOM 0 HB3 SER A 17 -1.101 -8.580 5.299 1.00 0.79 H new ATOM 0 HG SER A 17 0.034 -6.688 4.992 1.00 1.88 H new ATOM 221 N LEU A 18 -3.369 -5.058 4.984 1.00 0.36 N ATOM 222 CA LEU A 18 -4.070 -4.008 5.700 1.00 0.36 C ATOM 223 C LEU A 18 -5.278 -3.512 4.915 1.00 0.50 C ATOM 224 O LEU A 18 -6.348 -3.268 5.472 1.00 0.79 O ATOM 225 CB LEU A 18 -3.079 -2.869 5.974 1.00 0.54 C ATOM 226 CG LEU A 18 -3.642 -1.768 6.867 1.00 0.57 C ATOM 227 CD1 LEU A 18 -4.453 -2.366 8.027 1.00 0.68 C ATOM 228 CD2 LEU A 18 -2.514 -0.930 7.484 1.00 1.37 C ATOM 0 H LEU A 18 -2.555 -4.708 4.480 1.00 0.36 H new ATOM 0 HA LEU A 18 -4.452 -4.399 6.643 1.00 0.36 H new ATOM 0 HB2 LEU A 18 -2.185 -3.282 6.441 1.00 0.54 H new ATOM 0 HB3 LEU A 18 -2.770 -2.432 5.025 1.00 0.54 H new ATOM 0 HG LEU A 18 -4.277 -1.145 6.237 1.00 0.57 H new ATOM 0 HD11 LEU A 18 -4.844 -1.562 8.650 1.00 0.68 H new ATOM 0 HD12 LEU A 18 -5.281 -2.952 7.628 1.00 0.68 H new ATOM 0 HD13 LEU A 18 -3.810 -3.009 8.627 1.00 0.68 H new ATOM 0 HD21 LEU A 18 -2.943 -0.152 8.116 1.00 1.37 H new ATOM 0 HD22 LEU A 18 -1.870 -1.572 8.085 1.00 1.37 H new ATOM 0 HD23 LEU A 18 -1.927 -0.469 6.690 1.00 1.37 H new ATOM 240 N CYS A 19 -5.131 -3.384 3.605 1.00 0.36 N ATOM 241 CA CYS A 19 -6.257 -3.127 2.726 1.00 0.31 C ATOM 242 C CYS A 19 -6.873 -4.487 2.442 1.00 0.48 C ATOM 243 O CYS A 19 -6.263 -5.517 2.725 1.00 0.78 O ATOM 244 CB CYS A 19 -5.773 -2.513 1.408 1.00 0.22 C ATOM 245 SG CYS A 19 -4.929 -0.930 1.564 1.00 0.42 S ATOM 0 H CYS A 19 -4.233 -3.455 3.126 1.00 0.36 H new ATOM 0 HA CYS A 19 -6.965 -2.435 3.181 1.00 0.31 H new ATOM 0 HB2 CYS A 19 -5.100 -3.219 0.922 1.00 0.22 H new ATOM 0 HB3 CYS A 19 -6.631 -2.386 0.748 1.00 0.22 H new ATOM 250 N THR A 20 -8.072 -4.506 1.874 1.00 0.42 N ATOM 251 CA THR A 20 -8.629 -5.732 1.352 1.00 0.49 C ATOM 252 C THR A 20 -7.918 -6.047 0.039 1.00 0.43 C ATOM 253 O THR A 20 -6.875 -6.693 0.051 1.00 0.60 O ATOM 254 CB THR A 20 -10.151 -5.623 1.237 1.00 0.65 C ATOM 255 OG1 THR A 20 -10.682 -5.348 2.517 1.00 1.24 O ATOM 256 CG2 THR A 20 -10.707 -6.960 0.735 1.00 1.24 C ATOM 0 H THR A 20 -8.670 -3.686 1.767 1.00 0.42 H new ATOM 0 HA THR A 20 -8.461 -6.571 2.027 1.00 0.49 H new ATOM 0 HB THR A 20 -10.423 -4.828 0.543 1.00 0.65 H new ATOM 0 HG1 THR A 20 -11.657 -5.274 2.457 1.00 1.24 H new ATOM 0 HG21 THR A 20 -11.792 -6.894 0.649 1.00 1.24 H new ATOM 0 HG22 THR A 20 -10.279 -7.189 -0.241 1.00 1.24 H new ATOM 0 HG23 THR A 20 -10.446 -7.750 1.439 1.00 1.24 H new ATOM 264 N GLU A 21 -8.458 -5.593 -1.094 1.00 0.49 N ATOM 265 CA GLU A 21 -8.052 -5.999 -2.426 1.00 0.52 C ATOM 266 C GLU A 21 -8.952 -5.275 -3.424 1.00 0.72 C ATOM 267 O GLU A 21 -9.923 -4.627 -3.035 1.00 1.38 O ATOM 268 CB GLU A 21 -8.236 -7.518 -2.579 1.00 0.78 C ATOM 269 CG GLU A 21 -7.642 -8.053 -3.883 1.00 1.21 C ATOM 270 CD GLU A 21 -7.110 -9.452 -3.710 1.00 2.07 C ATOM 271 OE1 GLU A 21 -7.926 -10.370 -3.478 1.00 3.50 O ATOM 272 OE2 GLU A 21 -5.880 -9.601 -3.820 1.00 2.41 O ATOM 0 H GLU A 21 -9.215 -4.910 -1.101 1.00 0.49 H new ATOM 0 HA GLU A 21 -7.005 -5.752 -2.601 1.00 0.52 H new ATOM 0 HB2 GLU A 21 -7.767 -8.024 -1.735 1.00 0.78 H new ATOM 0 HB3 GLU A 21 -9.299 -7.757 -2.543 1.00 0.78 H new ATOM 0 HG2 GLU A 21 -8.404 -8.045 -4.662 1.00 1.21 H new ATOM 0 HG3 GLU A 21 -6.839 -7.395 -4.216 1.00 1.21 H new ATOM 279 N GLY A 22 -8.623 -5.382 -4.706 1.00 0.91 N ATOM 280 CA GLY A 22 -9.535 -5.159 -5.818 1.00 1.25 C ATOM 281 C GLY A 22 -9.549 -3.706 -6.264 1.00 1.50 C ATOM 282 O GLY A 22 -9.999 -3.395 -7.364 1.00 2.63 O ATOM 0 H GLY A 22 -7.682 -5.635 -5.008 1.00 0.91 H new ATOM 0 HA2 GLY A 22 -9.245 -5.792 -6.656 1.00 1.25 H new ATOM 0 HA3 GLY A 22 -10.542 -5.458 -5.526 1.00 1.25 H new ATOM 286 N GLU A 23 -9.055 -2.839 -5.387 1.00 0.96 N ATOM 287 CA GLU A 23 -8.996 -1.393 -5.499 1.00 1.00 C ATOM 288 C GLU A 23 -8.419 -0.866 -4.185 1.00 0.78 C ATOM 289 O GLU A 23 -7.559 0.014 -4.188 1.00 0.75 O ATOM 290 CB GLU A 23 -10.379 -0.770 -5.781 1.00 1.23 C ATOM 291 CG GLU A 23 -10.278 0.696 -6.224 1.00 2.23 C ATOM 292 CD GLU A 23 -9.680 0.849 -7.608 1.00 3.84 C ATOM 293 OE1 GLU A 23 -8.439 0.826 -7.733 1.00 5.28 O ATOM 294 OE2 GLU A 23 -10.480 1.044 -8.546 1.00 4.40 O ATOM 0 H GLU A 23 -8.653 -3.161 -4.507 1.00 0.96 H new ATOM 0 HA GLU A 23 -8.368 -1.115 -6.345 1.00 1.00 H new ATOM 0 HB2 GLU A 23 -10.884 -1.347 -6.555 1.00 1.23 H new ATOM 0 HB3 GLU A 23 -10.994 -0.834 -4.883 1.00 1.23 H new ATOM 0 HG2 GLU A 23 -11.271 1.145 -6.210 1.00 2.23 H new ATOM 0 HG3 GLU A 23 -9.669 1.247 -5.507 1.00 2.23 H new ATOM 301 N ASP A 24 -8.877 -1.418 -3.050 1.00 0.68 N ATOM 302 CA ASP A 24 -8.508 -0.919 -1.731 1.00 0.58 C ATOM 303 C ASP A 24 -7.003 -0.888 -1.598 1.00 0.36 C ATOM 304 O ASP A 24 -6.411 0.140 -1.272 1.00 0.41 O ATOM 305 CB ASP A 24 -9.056 -1.832 -0.627 1.00 0.64 C ATOM 306 CG ASP A 24 -9.004 -1.185 0.739 1.00 0.73 C ATOM 307 OD1 ASP A 24 -9.121 0.054 0.832 1.00 1.78 O ATOM 308 OD2 ASP A 24 -8.929 -1.951 1.715 1.00 1.77 O ATOM 0 H ASP A 24 -9.510 -2.218 -3.029 1.00 0.68 H new ATOM 0 HA ASP A 24 -8.928 0.081 -1.625 1.00 0.58 H new ATOM 0 HB2 ASP A 24 -10.087 -2.100 -0.860 1.00 0.64 H new ATOM 0 HB3 ASP A 24 -8.483 -2.759 -0.609 1.00 0.64 H new ATOM 313 N ARG A 25 -6.407 -2.049 -1.893 1.00 0.29 N ATOM 314 CA ARG A 25 -4.973 -2.163 -1.989 1.00 0.26 C ATOM 315 C ARG A 25 -4.489 -1.075 -2.917 1.00 0.32 C ATOM 316 O ARG A 25 -3.735 -0.227 -2.490 1.00 0.46 O ATOM 317 CB ARG A 25 -4.527 -3.524 -2.536 1.00 0.40 C ATOM 318 CG ARG A 25 -4.585 -4.579 -1.441 1.00 0.36 C ATOM 319 CD ARG A 25 -4.075 -5.925 -1.952 1.00 0.43 C ATOM 320 NE ARG A 25 -4.485 -6.976 -1.022 1.00 0.40 N ATOM 321 CZ ARG A 25 -4.534 -8.282 -1.305 1.00 0.81 C ATOM 322 NH1 ARG A 25 -3.673 -8.796 -2.180 1.00 0.85 N ATOM 323 NH2 ARG A 25 -5.451 -9.047 -0.720 1.00 1.56 N ATOM 0 H ARG A 25 -6.911 -2.919 -2.068 1.00 0.29 H new ATOM 0 HA ARG A 25 -4.550 -2.066 -0.989 1.00 0.26 H new ATOM 0 HB2 ARG A 25 -5.168 -3.817 -3.367 1.00 0.40 H new ATOM 0 HB3 ARG A 25 -3.512 -3.451 -2.927 1.00 0.40 H new ATOM 0 HG2 ARG A 25 -3.985 -4.258 -0.589 1.00 0.36 H new ATOM 0 HG3 ARG A 25 -5.610 -4.685 -1.087 1.00 0.36 H new ATOM 0 HD2 ARG A 25 -4.474 -6.126 -2.946 1.00 0.43 H new ATOM 0 HD3 ARG A 25 -2.989 -5.906 -2.043 1.00 0.43 H new ATOM 0 HE ARG A 25 -4.756 -6.690 -0.081 1.00 0.40 H new ATOM 0 HH11 ARG A 25 -2.982 -8.195 -2.629 1.00 0.85 H new ATOM 0 HH12 ARG A 25 -3.704 -9.791 -2.401 1.00 0.85 H new ATOM 0 HH21 ARG A 25 -6.112 -8.637 -0.060 1.00 1.56 H new ATOM 0 HH22 ARG A 25 -5.494 -10.044 -0.931 1.00 1.56 H new ATOM 337 N THR A 26 -4.908 -1.102 -4.172 1.00 0.43 N ATOM 338 CA THR A 26 -4.371 -0.290 -5.238 1.00 0.50 C ATOM 339 C THR A 26 -4.041 1.154 -4.843 1.00 0.34 C ATOM 340 O THR A 26 -2.942 1.609 -5.128 1.00 0.38 O ATOM 341 CB THR A 26 -5.313 -0.415 -6.436 1.00 0.68 C ATOM 342 OG1 THR A 26 -5.780 -1.759 -6.450 1.00 0.91 O ATOM 343 CG2 THR A 26 -4.525 -0.091 -7.702 1.00 1.01 C ATOM 0 H THR A 26 -5.661 -1.716 -4.482 1.00 0.43 H new ATOM 0 HA THR A 26 -3.386 -0.670 -5.509 1.00 0.50 H new ATOM 0 HB THR A 26 -6.159 0.269 -6.377 1.00 0.68 H new ATOM 0 HG1 THR A 26 -6.392 -1.885 -7.205 1.00 0.91 H new ATOM 0 HG21 THR A 26 -5.180 -0.175 -8.569 1.00 1.01 H new ATOM 0 HG22 THR A 26 -4.135 0.925 -7.638 1.00 1.01 H new ATOM 0 HG23 THR A 26 -3.696 -0.792 -7.804 1.00 1.01 H new ATOM 351 N GLY A 27 -4.923 1.893 -4.174 1.00 0.30 N ATOM 352 CA GLY A 27 -4.582 3.254 -3.744 1.00 0.34 C ATOM 353 C GLY A 27 -3.365 3.280 -2.806 1.00 0.39 C ATOM 354 O GLY A 27 -2.474 4.129 -2.901 1.00 0.60 O ATOM 0 H GLY A 27 -5.861 1.584 -3.920 1.00 0.30 H new ATOM 0 HA2 GLY A 27 -4.376 3.869 -4.620 1.00 0.34 H new ATOM 0 HA3 GLY A 27 -5.439 3.698 -3.237 1.00 0.34 H new ATOM 358 N CYS A 28 -3.321 2.339 -1.873 1.00 0.32 N ATOM 359 CA CYS A 28 -2.219 2.142 -0.939 1.00 0.33 C ATOM 360 C CYS A 28 -0.981 1.661 -1.684 1.00 0.33 C ATOM 361 O CYS A 28 0.104 2.210 -1.543 1.00 0.41 O ATOM 362 CB CYS A 28 -2.676 1.116 0.098 1.00 0.33 C ATOM 363 SG CYS A 28 -1.570 0.802 1.476 1.00 0.53 S ATOM 0 H CYS A 28 -4.078 1.668 -1.740 1.00 0.32 H new ATOM 0 HA CYS A 28 -1.954 3.076 -0.444 1.00 0.33 H new ATOM 0 HB2 CYS A 28 -3.634 1.445 0.501 1.00 0.33 H new ATOM 0 HB3 CYS A 28 -2.854 0.171 -0.416 1.00 0.33 H new ATOM 368 N TYR A 29 -1.147 0.636 -2.508 1.00 0.30 N ATOM 369 CA TYR A 29 -0.087 -0.088 -3.174 1.00 0.30 C ATOM 370 C TYR A 29 0.622 0.936 -4.053 1.00 0.38 C ATOM 371 O TYR A 29 1.818 1.161 -3.903 1.00 0.45 O ATOM 372 CB TYR A 29 -0.725 -1.212 -4.007 1.00 0.35 C ATOM 373 CG TYR A 29 -0.052 -2.552 -3.838 1.00 0.39 C ATOM 374 CD1 TYR A 29 -0.448 -3.371 -2.762 1.00 0.49 C ATOM 375 CD2 TYR A 29 0.908 -3.009 -4.752 1.00 0.61 C ATOM 376 CE1 TYR A 29 0.102 -4.651 -2.601 1.00 0.47 C ATOM 377 CE2 TYR A 29 1.434 -4.301 -4.605 1.00 0.74 C ATOM 378 CZ TYR A 29 1.033 -5.122 -3.540 1.00 0.58 C ATOM 379 OH TYR A 29 1.646 -6.330 -3.406 1.00 0.83 O ATOM 0 H TYR A 29 -2.072 0.273 -2.738 1.00 0.30 H new ATOM 0 HA TYR A 29 0.625 -0.548 -2.488 1.00 0.30 H new ATOM 0 HB2 TYR A 29 -1.775 -1.306 -3.730 1.00 0.35 H new ATOM 0 HB3 TYR A 29 -0.697 -0.932 -5.060 1.00 0.35 H new ATOM 0 HD1 TYR A 29 -1.181 -3.010 -2.056 1.00 0.49 H new ATOM 0 HD2 TYR A 29 1.239 -2.373 -5.560 1.00 0.61 H new ATOM 0 HE1 TYR A 29 -0.188 -5.268 -1.763 1.00 0.47 H new ATOM 0 HE2 TYR A 29 2.156 -4.668 -5.320 1.00 0.74 H new ATOM 0 HH TYR A 29 1.380 -6.739 -2.556 1.00 0.83 H new ATOM 389 N MET A 30 -0.156 1.632 -4.889 1.00 0.44 N ATOM 390 CA MET A 30 0.298 2.697 -5.765 1.00 0.57 C ATOM 391 C MET A 30 1.129 3.747 -5.039 1.00 0.62 C ATOM 392 O MET A 30 1.935 4.401 -5.689 1.00 0.79 O ATOM 393 CB MET A 30 -0.846 3.296 -6.589 1.00 0.50 C ATOM 394 CG MET A 30 -1.236 2.294 -7.687 1.00 0.66 C ATOM 395 SD MET A 30 -2.335 2.902 -8.979 1.00 1.52 S ATOM 396 CE MET A 30 -2.258 1.479 -10.086 1.00 2.54 C ATOM 0 H MET A 30 -1.157 1.455 -4.971 1.00 0.44 H new ATOM 0 HA MET A 30 0.978 2.238 -6.482 1.00 0.57 H new ATOM 0 HB2 MET A 30 -1.702 3.508 -5.949 1.00 0.50 H new ATOM 0 HB3 MET A 30 -0.537 4.243 -7.033 1.00 0.50 H new ATOM 0 HG2 MET A 30 -0.322 1.933 -8.159 1.00 0.66 H new ATOM 0 HG3 MET A 30 -1.711 1.435 -7.212 1.00 0.66 H new ATOM 0 HE1 MET A 30 -3.047 1.557 -10.834 1.00 2.54 H new ATOM 0 HE2 MET A 30 -1.288 1.456 -10.582 1.00 2.54 H new ATOM 0 HE3 MET A 30 -2.393 0.563 -9.511 1.00 2.54 H new ATOM 406 N TYR A 31 0.989 3.911 -3.720 1.00 0.66 N ATOM 407 CA TYR A 31 1.947 4.723 -2.999 1.00 0.72 C ATOM 408 C TYR A 31 3.334 4.096 -3.079 1.00 0.54 C ATOM 409 O TYR A 31 4.193 4.628 -3.777 1.00 0.42 O ATOM 410 CB TYR A 31 1.512 4.984 -1.560 1.00 0.88 C ATOM 411 CG TYR A 31 2.495 5.875 -0.839 1.00 0.98 C ATOM 412 CD1 TYR A 31 2.379 7.267 -0.965 1.00 1.14 C ATOM 413 CD2 TYR A 31 3.570 5.334 -0.108 1.00 1.00 C ATOM 414 CE1 TYR A 31 3.333 8.109 -0.373 1.00 1.32 C ATOM 415 CE2 TYR A 31 4.510 6.182 0.505 1.00 1.19 C ATOM 416 CZ TYR A 31 4.363 7.575 0.411 1.00 1.33 C ATOM 417 OH TYR A 31 5.182 8.406 1.119 1.00 1.57 O ATOM 0 H TYR A 31 0.245 3.504 -3.154 1.00 0.66 H new ATOM 0 HA TYR A 31 1.992 5.701 -3.478 1.00 0.72 H new ATOM 0 HB2 TYR A 31 0.526 5.449 -1.555 1.00 0.88 H new ATOM 0 HB3 TYR A 31 1.420 4.037 -1.029 1.00 0.88 H new ATOM 0 HD1 TYR A 31 1.554 7.692 -1.518 1.00 1.14 H new ATOM 0 HD2 TYR A 31 3.673 4.263 -0.018 1.00 1.00 H new ATOM 0 HE1 TYR A 31 3.272 9.177 -0.523 1.00 1.32 H new ATOM 0 HE2 TYR A 31 5.344 5.762 1.047 1.00 1.19 H new ATOM 0 HH TYR A 31 5.842 7.874 1.610 1.00 1.57 H new ATOM 427 N ILE A 32 3.580 2.986 -2.377 1.00 0.57 N ATOM 428 CA ILE A 32 4.909 2.378 -2.337 1.00 0.51 C ATOM 429 C ILE A 32 5.395 2.168 -3.763 1.00 0.31 C ATOM 430 O ILE A 32 6.508 2.522 -4.130 1.00 0.36 O ATOM 431 CB ILE A 32 4.882 1.032 -1.599 1.00 0.71 C ATOM 432 CG1 ILE A 32 4.417 1.198 -0.157 1.00 0.95 C ATOM 433 CG2 ILE A 32 6.282 0.410 -1.496 1.00 0.88 C ATOM 434 CD1 ILE A 32 2.951 0.910 0.073 1.00 0.73 C ATOM 0 H ILE A 32 2.875 2.492 -1.830 1.00 0.57 H new ATOM 0 HA ILE A 32 5.584 3.044 -1.799 1.00 0.51 H new ATOM 0 HB ILE A 32 4.205 0.402 -2.176 1.00 0.71 H new ATOM 0 HG12 ILE A 32 5.007 0.537 0.479 1.00 0.95 H new ATOM 0 HG13 ILE A 32 4.627 2.219 0.163 1.00 0.95 H new ATOM 0 HG21 ILE A 32 6.220 -0.541 -0.967 1.00 0.88 H new ATOM 0 HG22 ILE A 32 6.681 0.243 -2.497 1.00 0.88 H new ATOM 0 HG23 ILE A 32 6.941 1.086 -0.951 1.00 0.88 H new ATOM 0 HD11 ILE A 32 2.713 1.054 1.127 1.00 0.73 H new ATOM 0 HD12 ILE A 32 2.348 1.588 -0.531 1.00 0.73 H new ATOM 0 HD13 ILE A 32 2.734 -0.120 -0.210 1.00 0.73 H new ATOM 446 N TYR A 33 4.507 1.635 -4.573 1.00 0.25 N ATOM 447 CA TYR A 33 4.726 1.267 -5.943 1.00 0.25 C ATOM 448 C TYR A 33 5.098 2.474 -6.814 1.00 0.40 C ATOM 449 O TYR A 33 5.638 2.298 -7.902 1.00 0.64 O ATOM 450 CB TYR A 33 3.439 0.594 -6.386 1.00 0.33 C ATOM 451 CG TYR A 33 3.473 -0.005 -7.765 1.00 0.42 C ATOM 452 CD1 TYR A 33 4.420 -1.005 -8.039 1.00 0.78 C ATOM 453 CD2 TYR A 33 2.682 0.527 -8.798 1.00 0.94 C ATOM 454 CE1 TYR A 33 4.707 -1.338 -9.366 1.00 1.30 C ATOM 455 CE2 TYR A 33 2.920 0.134 -10.123 1.00 0.79 C ATOM 456 CZ TYR A 33 3.989 -0.731 -10.402 1.00 1.02 C ATOM 457 OH TYR A 33 4.475 -0.802 -11.671 1.00 1.87 O ATOM 0 H TYR A 33 3.554 1.437 -4.267 1.00 0.25 H new ATOM 0 HA TYR A 33 5.577 0.594 -6.050 1.00 0.25 H new ATOM 0 HB2 TYR A 33 3.194 -0.192 -5.672 1.00 0.33 H new ATOM 0 HB3 TYR A 33 2.632 1.326 -6.345 1.00 0.33 H new ATOM 0 HD1 TYR A 33 4.923 -1.513 -7.230 1.00 0.78 H new ATOM 0 HD2 TYR A 33 1.897 1.233 -8.573 1.00 0.94 H new ATOM 0 HE1 TYR A 33 5.479 -2.060 -9.590 1.00 1.30 H new ATOM 0 HE2 TYR A 33 2.287 0.494 -10.921 1.00 0.79 H new ATOM 0 HH TYR A 33 3.867 -0.335 -12.281 1.00 1.87 H new ATOM 467 N SER A 34 4.810 3.699 -6.369 1.00 0.39 N ATOM 468 CA SER A 34 5.244 4.920 -7.033 1.00 0.56 C ATOM 469 C SER A 34 6.220 5.758 -6.209 1.00 0.48 C ATOM 470 O SER A 34 6.541 6.876 -6.603 1.00 0.77 O ATOM 471 CB SER A 34 4.021 5.775 -7.315 1.00 0.81 C ATOM 472 OG SER A 34 3.077 5.052 -8.082 1.00 1.45 O ATOM 0 H SER A 34 4.261 3.868 -5.526 1.00 0.39 H new ATOM 0 HA SER A 34 5.765 4.614 -7.940 1.00 0.56 H new ATOM 0 HB2 SER A 34 3.568 6.093 -6.376 1.00 0.81 H new ATOM 0 HB3 SER A 34 4.317 6.678 -7.849 1.00 0.81 H new ATOM 0 HG SER A 34 2.426 4.627 -7.485 1.00 1.45 H new ATOM 478 N ASN A 35 6.602 5.301 -5.024 1.00 0.35 N ATOM 479 CA ASN A 35 7.410 6.078 -4.079 1.00 0.45 C ATOM 480 C ASN A 35 8.734 5.381 -3.766 1.00 0.76 C ATOM 481 O ASN A 35 9.796 6.005 -3.787 1.00 1.37 O ATOM 482 CB ASN A 35 6.633 6.320 -2.773 1.00 0.53 C ATOM 483 CG ASN A 35 5.665 7.502 -2.844 1.00 0.60 C ATOM 484 OD1 ASN A 35 5.918 8.550 -2.262 1.00 0.85 O ATOM 485 ND2 ASN A 35 4.536 7.368 -3.523 1.00 0.57 N ATOM 0 H ASN A 35 6.360 4.371 -4.683 1.00 0.35 H new ATOM 0 HA ASN A 35 7.629 7.035 -4.551 1.00 0.45 H new ATOM 0 HB2 ASN A 35 6.074 5.419 -2.521 1.00 0.53 H new ATOM 0 HB3 ASN A 35 7.343 6.492 -1.964 1.00 0.53 H new ATOM 0 HD21 ASN A 35 3.871 8.140 -3.564 1.00 0.57 H new ATOM 0 HD22 ASN A 35 4.332 6.493 -4.005 1.00 0.57 H new ATOM 492 N CYS A 36 8.645 4.102 -3.414 1.00 0.44 N ATOM 493 CA CYS A 36 9.615 3.295 -2.683 1.00 0.49 C ATOM 494 C CYS A 36 10.376 2.379 -3.645 1.00 0.47 C ATOM 495 O CYS A 36 9.814 1.987 -4.669 1.00 0.51 O ATOM 496 CB CYS A 36 8.834 2.406 -1.702 1.00 0.46 C ATOM 497 SG CYS A 36 9.459 2.202 -0.024 1.00 0.92 S ATOM 0 H CYS A 36 7.818 3.556 -3.655 1.00 0.44 H new ATOM 0 HA CYS A 36 10.322 3.947 -2.169 1.00 0.49 H new ATOM 0 HB2 CYS A 36 7.822 2.804 -1.630 1.00 0.46 H new ATOM 0 HB3 CYS A 36 8.755 1.414 -2.147 1.00 0.46 H new ATOM 502 N PRO A 37 11.617 1.979 -3.330 1.00 0.65 N ATOM 503 CA PRO A 37 12.354 0.993 -4.105 1.00 0.82 C ATOM 504 C PRO A 37 11.646 -0.369 -4.086 1.00 0.88 C ATOM 505 O PRO A 37 11.003 -0.719 -3.090 1.00 0.94 O ATOM 506 CB PRO A 37 13.741 0.922 -3.464 1.00 1.10 C ATOM 507 CG PRO A 37 13.487 1.363 -2.023 1.00 0.99 C ATOM 508 CD PRO A 37 12.406 2.422 -2.198 1.00 0.76 C ATOM 0 HA PRO A 37 12.421 1.272 -5.157 1.00 0.82 H new ATOM 0 HB2 PRO A 37 14.154 -0.086 -3.509 1.00 1.10 H new ATOM 0 HB3 PRO A 37 14.450 1.580 -3.967 1.00 1.10 H new ATOM 0 HG2 PRO A 37 13.150 0.536 -1.397 1.00 0.99 H new ATOM 0 HG3 PRO A 37 14.385 1.770 -1.557 1.00 0.99 H new ATOM 0 HD2 PRO A 37 11.793 2.510 -1.301 1.00 0.76 H new ATOM 0 HD3 PRO A 37 12.843 3.403 -2.383 1.00 0.76 H new ATOM 516 N PRO A 38 11.766 -1.170 -5.155 1.00 1.02 N ATOM 517 CA PRO A 38 12.462 -0.874 -6.403 1.00 1.14 C ATOM 518 C PRO A 38 11.599 -0.008 -7.328 1.00 1.07 C ATOM 519 O PRO A 38 12.070 0.471 -8.356 1.00 1.19 O ATOM 520 CB PRO A 38 12.672 -2.245 -7.047 1.00 1.46 C ATOM 521 CG PRO A 38 11.398 -2.991 -6.648 1.00 1.52 C ATOM 522 CD PRO A 38 11.150 -2.482 -5.230 1.00 1.28 C ATOM 0 HA PRO A 38 13.388 -0.326 -6.229 1.00 1.14 H new ATOM 0 HB2 PRO A 38 12.779 -2.174 -8.129 1.00 1.46 H new ATOM 0 HB3 PRO A 38 13.567 -2.739 -6.670 1.00 1.46 H new ATOM 0 HG2 PRO A 38 10.567 -2.760 -7.314 1.00 1.52 H new ATOM 0 HG3 PRO A 38 11.535 -4.072 -6.673 1.00 1.52 H new ATOM 0 HD2 PRO A 38 10.082 -2.423 -5.019 1.00 1.28 H new ATOM 0 HD3 PRO A 38 11.583 -3.158 -4.493 1.00 1.28 H new ATOM 530 N TYR A 39 10.319 0.154 -7.001 1.00 1.17 N ATOM 531 CA TYR A 39 9.324 0.653 -7.927 1.00 1.33 C ATOM 532 C TYR A 39 9.626 2.113 -8.261 1.00 1.42 C ATOM 533 O TYR A 39 10.137 2.384 -9.348 1.00 1.62 O ATOM 534 CB TYR A 39 7.923 0.431 -7.354 1.00 1.35 C ATOM 535 CG TYR A 39 7.767 -0.833 -6.533 1.00 1.31 C ATOM 536 CD1 TYR A 39 7.778 -2.098 -7.150 1.00 1.72 C ATOM 537 CD2 TYR A 39 7.692 -0.737 -5.132 1.00 1.04 C ATOM 538 CE1 TYR A 39 7.650 -3.256 -6.365 1.00 1.87 C ATOM 539 CE2 TYR A 39 7.504 -1.889 -4.359 1.00 1.24 C ATOM 540 CZ TYR A 39 7.413 -3.138 -4.987 1.00 1.65 C ATOM 541 OH TYR A 39 7.301 -4.248 -4.208 1.00 1.96 O ATOM 0 H TYR A 39 9.947 -0.061 -6.076 1.00 1.17 H new ATOM 0 HA TYR A 39 9.361 0.102 -8.867 1.00 1.33 H new ATOM 0 HB2 TYR A 39 7.660 1.287 -6.732 1.00 1.35 H new ATOM 0 HB3 TYR A 39 7.209 0.404 -8.177 1.00 1.35 H new ATOM 0 HD1 TYR A 39 7.884 -2.178 -8.222 1.00 1.72 H new ATOM 0 HD2 TYR A 39 7.780 0.226 -4.652 1.00 1.04 H new ATOM 0 HE1 TYR A 39 7.734 -4.232 -6.820 1.00 1.87 H new ATOM 0 HE2 TYR A 39 7.430 -1.815 -3.284 1.00 1.24 H new ATOM 0 HH TYR A 39 6.371 -4.558 -4.211 1.00 1.96 H new ATOM 551 N VAL A 40 9.398 3.007 -7.295 1.00 1.40 N ATOM 552 CA VAL A 40 9.698 4.431 -7.350 1.00 1.52 C ATOM 553 C VAL A 40 8.891 5.157 -8.430 1.00 2.97 C ATOM 554 O VAL A 40 8.706 6.368 -8.336 1.00 3.78 O ATOM 555 CB VAL A 40 11.209 4.662 -7.448 1.00 1.87 C ATOM 556 CG1 VAL A 40 11.581 6.146 -7.462 1.00 2.57 C ATOM 557 CG2 VAL A 40 11.948 3.971 -6.303 1.00 2.72 C ATOM 558 OXT VAL A 40 8.451 4.550 -9.402 1.00 4.09 O ATOM 0 H VAL A 40 8.976 2.737 -6.407 1.00 1.40 H new ATOM 0 HA VAL A 40 9.373 4.883 -6.413 1.00 1.52 H new ATOM 0 HB VAL A 40 11.516 4.228 -8.399 1.00 1.87 H new ATOM 0 HG11 VAL A 40 12.664 6.249 -7.533 1.00 2.57 H new ATOM 0 HG12 VAL A 40 11.114 6.630 -8.320 1.00 2.57 H new ATOM 0 HG13 VAL A 40 11.231 6.618 -6.544 1.00 2.57 H new ATOM 0 HG21 VAL A 40 13.019 4.152 -6.399 1.00 2.72 H new ATOM 0 HG22 VAL A 40 11.596 4.368 -5.351 1.00 2.72 H new ATOM 0 HG23 VAL A 40 11.757 2.899 -6.341 1.00 2.72 H new TER 568 VAL A 40