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+ -132:sc= 0.141 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0102 K(o=-0.01,f=-1) USER MOD Single : A 9 GLN : amide:sc= -0.311 X(o=-0.31,f=-0.31) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0423 USER MOD Single : A 17 SER OG : rot 180:sc= 0.00121 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -149:sc= 0.0776 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -147:sc= 0 (180deg=-0.234) 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 91:sc= 0.0924 USER MOD Single : A 35 ASN : amide:sc= 0.995 K(o=0.99,f=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -9.696 1.199 6.796 1.00 4.38 N ATOM 2 CA ASP A 1 -8.702 2.226 7.156 1.00 2.57 C ATOM 3 C ASP A 1 -7.304 1.610 7.181 1.00 2.29 C ATOM 4 O ASP A 1 -7.121 0.507 6.661 1.00 3.79 O ATOM 5 CB ASP A 1 -9.054 2.970 8.440 1.00 2.77 C ATOM 6 CG ASP A 1 -8.604 4.418 8.414 1.00 2.94 C ATOM 7 OD1 ASP A 1 -7.480 4.687 7.952 1.00 3.38 O ATOM 8 OD2 ASP A 1 -9.406 5.269 8.855 1.00 4.00 O ATOM 0 H1 ASP A 1 -10.323 1.568 6.053 1.00 4.38 H new ATOM 0 H2 ASP A 1 -9.207 0.350 6.446 1.00 4.38 H new ATOM 0 H3 ASP A 1 -10.260 0.953 7.634 1.00 4.38 H new ATOM 0 HA ASP A 1 -8.714 2.996 6.384 1.00 2.57 H new ATOM 0 HB2 ASP A 1 -10.132 2.931 8.595 1.00 2.77 H new ATOM 0 HB3 ASP A 1 -8.592 2.464 9.288 1.00 2.77 H new ATOM 15 N ALA A 2 -6.331 2.297 7.780 1.00 0.79 N ATOM 16 CA ALA A 2 -4.909 2.000 7.903 1.00 0.62 C ATOM 17 C ALA A 2 -4.146 1.936 6.582 1.00 0.53 C ATOM 18 O ALA A 2 -2.948 2.197 6.573 1.00 0.61 O ATOM 19 CB ALA A 2 -4.689 0.737 8.709 1.00 1.29 C ATOM 0 H ALA A 2 -6.550 3.178 8.244 1.00 0.79 H new ATOM 0 HA ALA A 2 -4.489 2.855 8.433 1.00 0.62 H new ATOM 0 HB1 ALA A 2 -3.620 0.536 8.787 1.00 1.29 H new ATOM 0 HB2 ALA A 2 -5.108 0.865 9.707 1.00 1.29 H new ATOM 0 HB3 ALA A 2 -5.180 -0.101 8.214 1.00 1.29 H new ATOM 25 N CYS A 3 -4.807 1.575 5.486 1.00 0.53 N ATOM 26 CA CYS A 3 -4.269 1.526 4.133 1.00 0.56 C ATOM 27 C CYS A 3 -3.245 2.627 3.890 1.00 0.54 C ATOM 28 O CYS A 3 -2.073 2.353 3.640 1.00 0.54 O ATOM 29 CB CYS A 3 -5.412 1.691 3.120 1.00 0.68 C ATOM 30 SG CYS A 3 -6.337 0.194 2.756 1.00 0.83 S ATOM 0 H CYS A 3 -5.787 1.293 5.522 1.00 0.53 H new ATOM 0 HA CYS A 3 -3.777 0.561 4.010 1.00 0.56 H new ATOM 0 HB2 CYS A 3 -6.104 2.443 3.498 1.00 0.68 H new ATOM 0 HB3 CYS A 3 -4.997 2.078 2.189 1.00 0.68 H new ATOM 35 N GLU A 4 -3.665 3.882 3.979 1.00 0.58 N ATOM 36 CA GLU A 4 -2.785 4.991 3.669 1.00 0.62 C ATOM 37 C GLU A 4 -1.543 4.963 4.556 1.00 0.58 C ATOM 38 O GLU A 4 -0.448 5.285 4.098 1.00 0.67 O ATOM 39 CB GLU A 4 -3.544 6.309 3.810 1.00 0.77 C ATOM 40 CG GLU A 4 -4.743 6.355 2.848 1.00 1.62 C ATOM 41 CD GLU A 4 -4.808 7.671 2.109 1.00 2.29 C ATOM 42 OE1 GLU A 4 -4.578 8.718 2.755 1.00 3.16 O ATOM 43 OE2 GLU A 4 -4.984 7.650 0.878 1.00 3.32 O ATOM 0 H GLU A 4 -4.607 4.153 4.263 1.00 0.58 H new ATOM 0 HA GLU A 4 -2.447 4.899 2.637 1.00 0.62 H new ATOM 0 HB2 GLU A 4 -3.891 6.426 4.837 1.00 0.77 H new ATOM 0 HB3 GLU A 4 -2.874 7.144 3.603 1.00 0.77 H new ATOM 0 HG2 GLU A 4 -4.668 5.537 2.131 1.00 1.62 H new ATOM 0 HG3 GLU A 4 -5.666 6.204 3.408 1.00 1.62 H new ATOM 50 N GLN A 5 -1.709 4.574 5.817 1.00 0.58 N ATOM 51 CA GLN A 5 -0.631 4.508 6.784 1.00 0.62 C ATOM 52 C GLN A 5 0.337 3.380 6.435 1.00 0.54 C ATOM 53 O GLN A 5 1.553 3.549 6.545 1.00 0.63 O ATOM 54 CB GLN A 5 -1.191 4.311 8.193 1.00 0.71 C ATOM 55 CG GLN A 5 -2.397 5.209 8.482 1.00 2.11 C ATOM 56 CD GLN A 5 -2.763 5.105 9.950 1.00 2.48 C ATOM 57 OE1 GLN A 5 -3.805 4.565 10.309 1.00 3.70 O ATOM 58 NE2 GLN A 5 -1.900 5.582 10.832 1.00 2.68 N ATOM 0 H GLN A 5 -2.613 4.292 6.196 1.00 0.58 H new ATOM 0 HA GLN A 5 -0.085 5.451 6.754 1.00 0.62 H new ATOM 0 HB2 GLN A 5 -1.481 3.268 8.321 1.00 0.71 H new ATOM 0 HB3 GLN A 5 -0.408 4.516 8.923 1.00 0.71 H new ATOM 0 HG2 GLN A 5 -2.164 6.243 8.226 1.00 2.11 H new ATOM 0 HG3 GLN A 5 -3.243 4.911 7.863 1.00 2.11 H new ATOM 0 HE21 GLN A 5 -1.039 6.027 10.514 1.00 2.68 H new ATOM 0 HE22 GLN A 5 -2.095 5.504 11.830 1.00 2.68 H new ATOM 67 N ALA A 6 -0.194 2.230 6.014 1.00 0.44 N ATOM 68 CA ALA A 6 0.616 1.116 5.553 1.00 0.38 C ATOM 69 C ALA A 6 1.463 1.581 4.374 1.00 0.35 C ATOM 70 O ALA A 6 2.658 1.311 4.298 1.00 0.52 O ATOM 71 CB ALA A 6 -0.293 -0.046 5.152 1.00 0.42 C ATOM 0 H ALA A 6 -1.198 2.051 5.986 1.00 0.44 H new ATOM 0 HA ALA A 6 1.277 0.771 6.348 1.00 0.38 H new ATOM 0 HB1 ALA A 6 0.316 -0.881 4.806 1.00 0.42 H new ATOM 0 HB2 ALA A 6 -0.884 -0.359 6.013 1.00 0.42 H new ATOM 0 HB3 ALA A 6 -0.960 0.273 4.351 1.00 0.42 H new ATOM 77 N ALA A 7 0.845 2.309 3.452 1.00 0.28 N ATOM 78 CA ALA A 7 1.560 2.808 2.298 1.00 0.32 C ATOM 79 C ALA A 7 2.608 3.850 2.651 1.00 0.40 C ATOM 80 O ALA A 7 3.743 3.766 2.184 1.00 0.46 O ATOM 81 CB ALA A 7 0.586 3.187 1.202 1.00 0.34 C ATOM 0 H ALA A 7 -0.142 2.562 3.485 1.00 0.28 H new ATOM 0 HA ALA A 7 2.168 2.005 1.882 1.00 0.32 H new ATOM 0 HB1 ALA A 7 1.137 3.561 0.339 1.00 0.34 H new ATOM 0 HB2 ALA A 7 0.007 2.311 0.911 1.00 0.34 H new ATOM 0 HB3 ALA A 7 -0.088 3.962 1.566 1.00 0.34 H new ATOM 87 N ILE A 8 2.267 4.762 3.550 1.00 0.49 N ATOM 88 CA ILE A 8 3.229 5.655 4.177 1.00 0.57 C ATOM 89 C ILE A 8 4.426 4.844 4.680 1.00 0.52 C ATOM 90 O ILE A 8 5.577 5.262 4.547 1.00 0.62 O ATOM 91 CB ILE A 8 2.525 6.443 5.304 1.00 0.66 C ATOM 92 CG1 ILE A 8 2.415 7.931 4.974 1.00 0.85 C ATOM 93 CG2 ILE A 8 3.180 6.327 6.679 1.00 0.68 C ATOM 94 CD1 ILE A 8 1.377 8.180 3.888 1.00 1.14 C ATOM 0 H ILE A 8 1.308 4.904 3.867 1.00 0.49 H new ATOM 0 HA ILE A 8 3.613 6.380 3.459 1.00 0.57 H new ATOM 0 HB ILE A 8 1.543 5.974 5.359 1.00 0.66 H new ATOM 0 HG12 ILE A 8 2.145 8.486 5.872 1.00 0.85 H new ATOM 0 HG13 ILE A 8 3.385 8.306 4.647 1.00 0.85 H new ATOM 0 HG21 ILE A 8 2.614 6.914 7.402 1.00 0.68 H new ATOM 0 HG22 ILE A 8 3.192 5.282 6.989 1.00 0.68 H new ATOM 0 HG23 ILE A 8 4.202 6.702 6.628 1.00 0.68 H new ATOM 0 HD11 ILE A 8 1.322 9.248 3.675 1.00 1.14 H new ATOM 0 HD12 ILE A 8 1.662 7.644 2.983 1.00 1.14 H new ATOM 0 HD13 ILE A 8 0.403 7.827 4.228 1.00 1.14 H new ATOM 106 N GLN A 9 4.163 3.695 5.305 1.00 0.43 N ATOM 107 CA GLN A 9 5.184 2.891 5.950 1.00 0.46 C ATOM 108 C GLN A 9 6.149 2.285 4.929 1.00 0.43 C ATOM 109 O GLN A 9 7.238 1.875 5.320 1.00 0.51 O ATOM 110 CB GLN A 9 4.514 1.838 6.842 1.00 0.59 C ATOM 111 CG GLN A 9 5.433 1.174 7.865 1.00 0.78 C ATOM 112 CD GLN A 9 6.185 2.155 8.746 1.00 1.58 C ATOM 113 OE1 GLN A 9 7.398 2.301 8.640 1.00 2.51 O ATOM 114 NE2 GLN A 9 5.490 2.863 9.621 1.00 3.21 N ATOM 0 H GLN A 9 3.225 3.299 5.374 1.00 0.43 H new ATOM 0 HA GLN A 9 5.797 3.527 6.588 1.00 0.46 H new ATOM 0 HB2 GLN A 9 3.686 2.308 7.372 1.00 0.59 H new ATOM 0 HB3 GLN A 9 4.086 1.064 6.205 1.00 0.59 H new ATOM 0 HG2 GLN A 9 4.839 0.514 8.498 1.00 0.78 H new ATOM 0 HG3 GLN A 9 6.153 0.548 7.339 1.00 0.78 H new ATOM 0 HE21 GLN A 9 4.482 2.731 9.698 1.00 3.21 H new ATOM 0 HE22 GLN A 9 5.963 3.541 10.219 1.00 3.21 H new ATOM 123 N CYS A 10 5.789 2.274 3.640 1.00 0.40 N ATOM 124 CA CYS A 10 6.680 1.894 2.546 1.00 0.42 C ATOM 125 C CYS A 10 6.861 0.379 2.549 1.00 0.43 C ATOM 126 O CYS A 10 7.978 -0.126 2.467 1.00 0.53 O ATOM 127 CB CYS A 10 8.025 2.636 2.677 1.00 0.54 C ATOM 128 SG CYS A 10 8.982 3.004 1.196 1.00 0.80 S ATOM 0 H CYS A 10 4.854 2.534 3.326 1.00 0.40 H new ATOM 0 HA CYS A 10 6.244 2.182 1.590 1.00 0.42 H new ATOM 0 HB2 CYS A 10 7.829 3.582 3.182 1.00 0.54 H new ATOM 0 HB3 CYS A 10 8.660 2.047 3.338 1.00 0.54 H new ATOM 133 N VAL A 11 5.756 -0.358 2.685 1.00 0.40 N ATOM 134 CA VAL A 11 5.747 -1.804 2.801 1.00 0.43 C ATOM 135 C VAL A 11 4.584 -2.333 1.967 1.00 0.41 C ATOM 136 O VAL A 11 3.428 -2.219 2.371 1.00 0.38 O ATOM 137 CB VAL A 11 5.641 -2.263 4.254 1.00 0.42 C ATOM 138 CG1 VAL A 11 6.913 -2.969 4.722 1.00 0.52 C ATOM 139 CG2 VAL A 11 5.393 -1.102 5.193 1.00 0.45 C ATOM 0 H VAL A 11 4.823 0.052 2.717 1.00 0.40 H new ATOM 0 HA VAL A 11 6.691 -2.204 2.430 1.00 0.43 H new ATOM 0 HB VAL A 11 4.799 -2.954 4.282 1.00 0.42 H new ATOM 0 HG11 VAL A 11 6.796 -3.279 5.760 1.00 0.52 H new ATOM 0 HG12 VAL A 11 7.093 -3.845 4.099 1.00 0.52 H new ATOM 0 HG13 VAL A 11 7.759 -2.286 4.641 1.00 0.52 H new ATOM 0 HG21 VAL A 11 5.324 -1.470 6.217 1.00 0.45 H new ATOM 0 HG22 VAL A 11 6.216 -0.391 5.118 1.00 0.45 H new ATOM 0 HG23 VAL A 11 4.460 -0.607 4.922 1.00 0.45 H new ATOM 149 N GLU A 12 4.859 -2.872 0.786 1.00 0.42 N ATOM 150 CA GLU A 12 3.825 -3.371 -0.112 1.00 0.43 C ATOM 151 C GLU A 12 2.968 -4.414 0.605 1.00 0.42 C ATOM 152 O GLU A 12 1.741 -4.433 0.508 1.00 0.54 O ATOM 153 CB GLU A 12 4.472 -3.848 -1.419 1.00 0.64 C ATOM 154 CG GLU A 12 3.504 -3.836 -2.609 1.00 1.24 C ATOM 155 CD GLU A 12 4.213 -4.202 -3.892 1.00 1.18 C ATOM 156 OE1 GLU A 12 5.112 -3.453 -4.320 1.00 1.90 O ATOM 157 OE2 GLU A 12 3.989 -5.325 -4.390 1.00 2.19 O ATOM 0 H GLU A 12 5.807 -2.976 0.423 1.00 0.42 H new ATOM 0 HA GLU A 12 3.131 -2.580 -0.396 1.00 0.43 H new ATOM 0 HB2 GLU A 12 5.327 -3.212 -1.647 1.00 0.64 H new ATOM 0 HB3 GLU A 12 4.855 -4.859 -1.280 1.00 0.64 H new ATOM 0 HG2 GLU A 12 2.690 -4.538 -2.427 1.00 1.24 H new ATOM 0 HG3 GLU A 12 3.056 -2.847 -2.707 1.00 1.24 H new ATOM 164 N SER A 13 3.617 -5.241 1.414 1.00 0.41 N ATOM 165 CA SER A 13 2.929 -6.261 2.178 1.00 0.58 C ATOM 166 C SER A 13 2.167 -5.682 3.369 1.00 0.59 C ATOM 167 O SER A 13 1.312 -6.357 3.935 1.00 1.06 O ATOM 168 CB SER A 13 3.903 -7.366 2.606 1.00 0.82 C ATOM 169 OG SER A 13 5.114 -7.332 1.862 1.00 1.59 O ATOM 0 H SER A 13 4.627 -5.221 1.555 1.00 0.41 H new ATOM 0 HA SER A 13 2.178 -6.707 1.526 1.00 0.58 H new ATOM 0 HB2 SER A 13 4.127 -7.259 3.667 1.00 0.82 H new ATOM 0 HB3 SER A 13 3.427 -8.338 2.477 1.00 0.82 H new ATOM 0 HG SER A 13 5.706 -8.051 2.168 1.00 1.59 H new ATOM 175 N ALA A 14 2.459 -4.448 3.784 1.00 0.30 N ATOM 176 CA ALA A 14 1.624 -3.811 4.784 1.00 0.30 C ATOM 177 C ALA A 14 0.225 -3.656 4.195 1.00 0.28 C ATOM 178 O ALA A 14 -0.713 -4.206 4.766 1.00 0.40 O ATOM 179 CB ALA A 14 2.212 -2.496 5.293 1.00 0.40 C ATOM 0 H ALA A 14 3.245 -3.890 3.451 1.00 0.30 H new ATOM 0 HA ALA A 14 1.572 -4.438 5.674 1.00 0.30 H new ATOM 0 HB1 ALA A 14 1.545 -2.064 6.039 1.00 0.40 H new ATOM 0 HB2 ALA A 14 3.187 -2.683 5.743 1.00 0.40 H new ATOM 0 HB3 ALA A 14 2.324 -1.801 4.461 1.00 0.40 H new ATOM 185 N CYS A 15 0.093 -2.986 3.037 1.00 0.27 N ATOM 186 CA CYS A 15 -1.176 -2.848 2.325 1.00 0.33 C ATOM 187 C CYS A 15 -1.848 -4.197 2.197 1.00 0.42 C ATOM 188 O CYS A 15 -3.047 -4.304 2.428 1.00 0.50 O ATOM 189 CB CYS A 15 -0.939 -2.370 0.887 1.00 0.42 C ATOM 190 SG CYS A 15 -0.201 -0.755 0.644 1.00 0.69 S ATOM 0 H CYS A 15 0.874 -2.524 2.571 1.00 0.27 H new ATOM 0 HA CYS A 15 -1.784 -2.139 2.887 1.00 0.33 H new ATOM 0 HB2 CYS A 15 -0.304 -3.105 0.392 1.00 0.42 H new ATOM 0 HB3 CYS A 15 -1.899 -2.379 0.370 1.00 0.42 H new ATOM 195 N GLU A 16 -1.109 -5.217 1.761 1.00 0.43 N ATOM 196 CA GLU A 16 -1.748 -6.463 1.383 1.00 0.53 C ATOM 197 C GLU A 16 -2.582 -7.031 2.542 1.00 0.56 C ATOM 198 O GLU A 16 -3.720 -7.451 2.328 1.00 0.69 O ATOM 199 CB GLU A 16 -0.735 -7.433 0.755 1.00 0.69 C ATOM 200 CG GLU A 16 -0.231 -8.503 1.727 1.00 1.64 C ATOM 201 CD GLU A 16 0.723 -9.468 1.082 1.00 1.77 C ATOM 202 OE1 GLU A 16 0.507 -9.813 -0.098 1.00 2.12 O ATOM 203 OE2 GLU A 16 1.607 -9.982 1.791 1.00 3.20 O ATOM 0 H GLU A 16 -0.094 -5.202 1.665 1.00 0.43 H new ATOM 0 HA GLU A 16 -2.475 -6.278 0.592 1.00 0.53 H new ATOM 0 HB2 GLU A 16 -1.196 -7.921 -0.104 1.00 0.69 H new ATOM 0 HB3 GLU A 16 0.116 -6.865 0.380 1.00 0.69 H new ATOM 0 HG2 GLU A 16 0.262 -8.019 2.570 1.00 1.64 H new ATOM 0 HG3 GLU A 16 -1.082 -9.053 2.129 1.00 1.64 H new ATOM 210 N SER A 17 -2.030 -7.010 3.759 1.00 0.55 N ATOM 211 CA SER A 17 -2.701 -7.418 4.982 1.00 0.64 C ATOM 212 C SER A 17 -3.095 -6.192 5.815 1.00 0.84 C ATOM 213 O SER A 17 -2.957 -6.175 7.043 1.00 2.03 O ATOM 214 CB SER A 17 -1.846 -8.444 5.736 1.00 1.14 C ATOM 215 OG SER A 17 -0.454 -8.218 5.564 1.00 1.67 O ATOM 0 H SER A 17 -1.072 -6.697 3.918 1.00 0.55 H new ATOM 0 HA SER A 17 -3.637 -7.923 4.745 1.00 0.64 H new ATOM 0 HB2 SER A 17 -2.089 -8.406 6.798 1.00 1.14 H new ATOM 0 HB3 SER A 17 -2.095 -9.447 5.388 1.00 1.14 H new ATOM 0 HG SER A 17 0.051 -8.894 6.063 1.00 1.67 H new ATOM 221 N LEU A 18 -3.598 -5.161 5.143 1.00 0.40 N ATOM 222 CA LEU A 18 -4.352 -4.082 5.764 1.00 0.38 C ATOM 223 C LEU A 18 -5.620 -3.874 4.953 1.00 0.47 C ATOM 224 O LEU A 18 -6.738 -3.881 5.468 1.00 0.70 O ATOM 225 CB LEU A 18 -3.559 -2.761 5.748 1.00 0.60 C ATOM 226 CG LEU A 18 -3.126 -2.185 7.099 1.00 0.64 C ATOM 227 CD1 LEU A 18 -4.185 -2.379 8.193 1.00 0.77 C ATOM 228 CD2 LEU A 18 -1.806 -2.722 7.637 1.00 1.51 C ATOM 0 H LEU A 18 -3.490 -5.052 4.135 1.00 0.40 H new ATOM 0 HA LEU A 18 -4.563 -4.352 6.799 1.00 0.38 H new ATOM 0 HB2 LEU A 18 -2.665 -2.912 5.144 1.00 0.60 H new ATOM 0 HB3 LEU A 18 -4.164 -2.010 5.240 1.00 0.60 H new ATOM 0 HG LEU A 18 -2.995 -1.127 6.872 1.00 0.64 H new ATOM 0 HD11 LEU A 18 -3.824 -1.952 9.129 1.00 0.77 H new ATOM 0 HD12 LEU A 18 -5.108 -1.880 7.898 1.00 0.77 H new ATOM 0 HD13 LEU A 18 -4.376 -3.443 8.330 1.00 0.77 H new ATOM 0 HD21 LEU A 18 -1.587 -2.254 8.597 1.00 1.51 H new ATOM 0 HD22 LEU A 18 -1.879 -3.802 7.768 1.00 1.51 H new ATOM 0 HD23 LEU A 18 -1.006 -2.495 6.932 1.00 1.51 H new ATOM 240 N CYS A 19 -5.411 -3.625 3.670 1.00 0.39 N ATOM 241 CA CYS A 19 -6.430 -3.270 2.720 1.00 0.34 C ATOM 242 C CYS A 19 -7.062 -4.558 2.236 1.00 0.45 C ATOM 243 O CYS A 19 -6.451 -5.620 2.352 1.00 0.66 O ATOM 244 CB CYS A 19 -5.802 -2.563 1.525 1.00 0.27 C ATOM 245 SG CYS A 19 -4.914 -1.044 1.883 1.00 0.38 S ATOM 0 H CYS A 19 -4.481 -3.669 3.253 1.00 0.39 H new ATOM 0 HA CYS A 19 -7.164 -2.609 3.182 1.00 0.34 H new ATOM 0 HB2 CYS A 19 -5.115 -3.256 1.039 1.00 0.27 H new ATOM 0 HB3 CYS A 19 -6.590 -2.338 0.806 1.00 0.27 H new ATOM 250 N THR A 20 -8.256 -4.473 1.658 1.00 0.45 N ATOM 251 CA THR A 20 -8.879 -5.628 1.030 1.00 0.58 C ATOM 252 C THR A 20 -8.067 -6.086 -0.194 1.00 0.39 C ATOM 253 O THR A 20 -7.135 -6.871 -0.031 1.00 0.59 O ATOM 254 CB THR A 20 -10.353 -5.335 0.734 1.00 0.89 C ATOM 255 OG1 THR A 20 -11.009 -5.076 1.961 1.00 1.38 O ATOM 256 CG2 THR A 20 -10.994 -6.552 0.067 1.00 1.42 C ATOM 0 H THR A 20 -8.809 -3.617 1.613 1.00 0.45 H new ATOM 0 HA THR A 20 -8.871 -6.475 1.716 1.00 0.58 H new ATOM 0 HB THR A 20 -10.438 -4.476 0.068 1.00 0.89 H new ATOM 0 HG1 THR A 20 -11.955 -4.884 1.792 1.00 1.38 H new ATOM 0 HG21 THR A 20 -12.043 -6.342 -0.143 1.00 1.42 H new ATOM 0 HG22 THR A 20 -10.474 -6.772 -0.866 1.00 1.42 H new ATOM 0 HG23 THR A 20 -10.923 -7.412 0.733 1.00 1.42 H new ATOM 264 N GLU A 21 -8.415 -5.612 -1.398 1.00 0.47 N ATOM 265 CA GLU A 21 -7.887 -5.954 -2.716 1.00 0.53 C ATOM 266 C GLU A 21 -8.980 -5.609 -3.718 1.00 0.74 C ATOM 267 O GLU A 21 -10.093 -6.109 -3.580 1.00 1.24 O ATOM 268 CB GLU A 21 -7.500 -7.435 -2.878 1.00 0.67 C ATOM 269 CG GLU A 21 -6.948 -7.703 -4.288 1.00 1.29 C ATOM 270 CD GLU A 21 -6.137 -8.978 -4.385 1.00 1.94 C ATOM 271 OE1 GLU A 21 -6.291 -9.880 -3.536 1.00 2.49 O ATOM 272 OE2 GLU A 21 -5.320 -9.082 -5.321 1.00 3.07 O ATOM 0 H GLU A 21 -9.149 -4.908 -1.475 1.00 0.47 H new ATOM 0 HA GLU A 21 -6.964 -5.395 -2.871 1.00 0.53 H new ATOM 0 HB2 GLU A 21 -6.752 -7.704 -2.132 1.00 0.67 H new ATOM 0 HB3 GLU A 21 -8.371 -8.065 -2.697 1.00 0.67 H new ATOM 0 HG2 GLU A 21 -7.779 -7.756 -4.991 1.00 1.29 H new ATOM 0 HG3 GLU A 21 -6.326 -6.861 -4.592 1.00 1.29 H new ATOM 279 N GLY A 22 -8.689 -4.768 -4.704 1.00 0.77 N ATOM 280 CA GLY A 22 -9.654 -4.349 -5.707 1.00 0.98 C ATOM 281 C GLY A 22 -9.421 -2.878 -6.006 1.00 1.27 C ATOM 282 O GLY A 22 -9.194 -2.486 -7.145 1.00 2.72 O ATOM 0 H GLY A 22 -7.765 -4.355 -4.829 1.00 0.77 H new ATOM 0 HA2 GLY A 22 -9.542 -4.943 -6.614 1.00 0.98 H new ATOM 0 HA3 GLY A 22 -10.670 -4.507 -5.346 1.00 0.98 H new ATOM 286 N GLU A 23 -9.297 -2.099 -4.938 1.00 0.64 N ATOM 287 CA GLU A 23 -9.332 -0.640 -4.922 1.00 0.60 C ATOM 288 C GLU A 23 -8.727 -0.195 -3.594 1.00 0.51 C ATOM 289 O GLU A 23 -7.866 0.686 -3.594 1.00 0.59 O ATOM 290 CB GLU A 23 -10.774 -0.111 -5.023 1.00 0.84 C ATOM 291 CG GLU A 23 -11.333 -0.037 -6.455 1.00 2.16 C ATOM 292 CD GLU A 23 -10.789 1.146 -7.233 1.00 3.13 C ATOM 293 OE1 GLU A 23 -11.032 2.295 -6.804 1.00 3.23 O ATOM 294 OE2 GLU A 23 -10.161 0.925 -8.285 1.00 4.64 O ATOM 0 H GLU A 23 -9.161 -2.490 -4.006 1.00 0.64 H new ATOM 0 HA GLU A 23 -8.777 -0.249 -5.775 1.00 0.60 H new ATOM 0 HB2 GLU A 23 -11.424 -0.751 -4.426 1.00 0.84 H new ATOM 0 HB3 GLU A 23 -10.813 0.884 -4.580 1.00 0.84 H new ATOM 0 HG2 GLU A 23 -11.089 -0.958 -6.984 1.00 2.16 H new ATOM 0 HG3 GLU A 23 -12.420 0.029 -6.414 1.00 2.16 H new ATOM 301 N ASP A 24 -9.097 -0.854 -2.488 1.00 0.45 N ATOM 302 CA ASP A 24 -8.541 -0.550 -1.180 1.00 0.45 C ATOM 303 C ASP A 24 -7.040 -0.733 -1.237 1.00 0.38 C ATOM 304 O ASP A 24 -6.278 0.174 -0.920 1.00 0.45 O ATOM 305 CB ASP A 24 -9.146 -1.506 -0.137 1.00 0.53 C ATOM 306 CG ASP A 24 -9.220 -0.930 1.260 1.00 0.73 C ATOM 307 OD1 ASP A 24 -9.522 0.278 1.386 1.00 1.72 O ATOM 308 OD2 ASP A 24 -9.118 -1.724 2.218 1.00 1.89 O ATOM 0 H ASP A 24 -9.786 -1.606 -2.483 1.00 0.45 H new ATOM 0 HA ASP A 24 -8.774 0.477 -0.900 1.00 0.45 H new ATOM 0 HB2 ASP A 24 -10.150 -1.787 -0.456 1.00 0.53 H new ATOM 0 HB3 ASP A 24 -8.553 -2.420 -0.111 1.00 0.53 H new ATOM 313 N ARG A 25 -6.620 -1.922 -1.684 1.00 0.32 N ATOM 314 CA ARG A 25 -5.209 -2.128 -1.927 1.00 0.29 C ATOM 315 C ARG A 25 -4.769 -1.113 -2.952 1.00 0.30 C ATOM 316 O ARG A 25 -3.827 -0.397 -2.685 1.00 0.33 O ATOM 317 CB ARG A 25 -4.853 -3.520 -2.445 1.00 0.36 C ATOM 318 CG ARG A 25 -4.832 -4.530 -1.305 1.00 0.42 C ATOM 319 CD ARG A 25 -4.382 -5.888 -1.823 1.00 0.48 C ATOM 320 NE ARG A 25 -4.579 -6.913 -0.795 1.00 0.46 N ATOM 321 CZ ARG A 25 -4.074 -8.150 -0.897 1.00 0.57 C ATOM 322 NH1 ARG A 25 -3.502 -8.533 -2.038 1.00 0.75 N ATOM 323 NH2 ARG A 25 -4.109 -8.984 0.137 1.00 0.86 N ATOM 0 H ARG A 25 -7.221 -2.723 -1.876 1.00 0.32 H new ATOM 0 HA ARG A 25 -4.701 -2.020 -0.969 1.00 0.29 H new ATOM 0 HB2 ARG A 25 -5.578 -3.829 -3.198 1.00 0.36 H new ATOM 0 HB3 ARG A 25 -3.878 -3.494 -2.932 1.00 0.36 H new ATOM 0 HG2 ARG A 25 -4.158 -4.190 -0.519 1.00 0.42 H new ATOM 0 HG3 ARG A 25 -5.824 -4.611 -0.861 1.00 0.42 H new ATOM 0 HD2 ARG A 25 -4.945 -6.148 -2.719 1.00 0.48 H new ATOM 0 HD3 ARG A 25 -3.331 -5.846 -2.108 1.00 0.48 H new ATOM 0 HE ARG A 25 -5.124 -6.675 0.034 1.00 0.46 H new ATOM 0 HH11 ARG A 25 -3.451 -7.886 -2.825 1.00 0.75 H new ATOM 0 HH12 ARG A 25 -3.115 -9.473 -2.124 1.00 0.75 H new ATOM 0 HH21 ARG A 25 -4.523 -8.685 1.020 1.00 0.86 H new ATOM 0 HH22 ARG A 25 -3.722 -9.923 0.048 1.00 0.86 H new ATOM 337 N THR A 26 -5.407 -1.076 -4.120 1.00 0.34 N ATOM 338 CA THR A 26 -4.910 -0.349 -5.268 1.00 0.34 C ATOM 339 C THR A 26 -4.340 1.024 -4.898 1.00 0.27 C ATOM 340 O THR A 26 -3.194 1.297 -5.233 1.00 0.29 O ATOM 341 CB THR A 26 -6.012 -0.291 -6.327 1.00 0.42 C ATOM 342 OG1 THR A 26 -6.686 -1.541 -6.360 1.00 0.64 O ATOM 343 CG2 THR A 26 -5.418 -0.030 -7.704 1.00 0.65 C ATOM 0 H THR A 26 -6.291 -1.557 -4.289 1.00 0.34 H new ATOM 0 HA THR A 26 -4.057 -0.881 -5.690 1.00 0.34 H new ATOM 0 HB THR A 26 -6.700 0.516 -6.073 1.00 0.42 H new ATOM 0 HG1 THR A 26 -7.010 -1.714 -7.269 1.00 0.64 H new ATOM 0 HG21 THR A 26 -6.217 0.008 -8.444 1.00 0.65 H new ATOM 0 HG22 THR A 26 -4.885 0.921 -7.696 1.00 0.65 H new ATOM 0 HG23 THR A 26 -4.725 -0.832 -7.959 1.00 0.65 H new ATOM 351 N GLY A 27 -5.070 1.859 -4.156 1.00 0.29 N ATOM 352 CA GLY A 27 -4.523 3.166 -3.791 1.00 0.33 C ATOM 353 C GLY A 27 -3.222 3.025 -2.995 1.00 0.35 C ATOM 354 O GLY A 27 -2.194 3.613 -3.337 1.00 0.56 O ATOM 0 H GLY A 27 -6.008 1.664 -3.807 1.00 0.29 H new ATOM 0 HA2 GLY A 27 -4.338 3.749 -4.693 1.00 0.33 H new ATOM 0 HA3 GLY A 27 -5.255 3.716 -3.200 1.00 0.33 H new ATOM 358 N CYS A 28 -3.277 2.213 -1.943 1.00 0.29 N ATOM 359 CA CYS A 28 -2.184 1.937 -1.021 1.00 0.31 C ATOM 360 C CYS A 28 -0.967 1.402 -1.781 1.00 0.34 C ATOM 361 O CYS A 28 0.159 1.870 -1.629 1.00 0.44 O ATOM 362 CB CYS A 28 -2.715 0.931 0.009 1.00 0.29 C ATOM 363 SG CYS A 28 -1.648 0.513 1.396 1.00 0.50 S ATOM 0 H CYS A 28 -4.128 1.706 -1.700 1.00 0.29 H new ATOM 0 HA CYS A 28 -1.849 2.841 -0.513 1.00 0.31 H new ATOM 0 HB2 CYS A 28 -3.649 1.324 0.411 1.00 0.29 H new ATOM 0 HB3 CYS A 28 -2.958 0.008 -0.518 1.00 0.29 H new ATOM 368 N TYR A 29 -1.216 0.412 -2.627 1.00 0.29 N ATOM 369 CA TYR A 29 -0.235 -0.345 -3.377 1.00 0.32 C ATOM 370 C TYR A 29 0.437 0.623 -4.344 1.00 0.30 C ATOM 371 O TYR A 29 1.645 0.819 -4.280 1.00 0.31 O ATOM 372 CB TYR A 29 -0.951 -1.492 -4.125 1.00 0.38 C ATOM 373 CG TYR A 29 -0.300 -2.853 -4.019 1.00 0.51 C ATOM 374 CD1 TYR A 29 -0.168 -3.429 -2.741 1.00 0.54 C ATOM 375 CD2 TYR A 29 -0.174 -3.665 -5.160 1.00 1.43 C ATOM 376 CE1 TYR A 29 0.094 -4.801 -2.599 1.00 0.45 C ATOM 377 CE2 TYR A 29 0.086 -5.038 -5.019 1.00 1.73 C ATOM 378 CZ TYR A 29 0.253 -5.599 -3.741 1.00 1.06 C ATOM 379 OH TYR A 29 0.601 -6.912 -3.628 1.00 1.33 O ATOM 0 H TYR A 29 -2.169 0.100 -2.816 1.00 0.29 H new ATOM 0 HA TYR A 29 0.519 -0.793 -2.730 1.00 0.32 H new ATOM 0 HB2 TYR A 29 -1.970 -1.567 -3.746 1.00 0.38 H new ATOM 0 HB3 TYR A 29 -1.022 -1.225 -5.179 1.00 0.38 H new ATOM 0 HD1 TYR A 29 -0.269 -2.810 -1.862 1.00 0.54 H new ATOM 0 HD2 TYR A 29 -0.277 -3.233 -6.144 1.00 1.43 H new ATOM 0 HE1 TYR A 29 0.173 -5.240 -1.615 1.00 0.45 H new ATOM 0 HE2 TYR A 29 0.158 -5.665 -5.895 1.00 1.73 H new ATOM 0 HH TYR A 29 0.666 -7.311 -4.521 1.00 1.33 H new ATOM 389 N MET A 30 -0.355 1.245 -5.221 1.00 0.33 N ATOM 390 CA MET A 30 0.111 2.174 -6.236 1.00 0.39 C ATOM 391 C MET A 30 1.024 3.239 -5.630 1.00 0.39 C ATOM 392 O MET A 30 2.058 3.553 -6.214 1.00 0.45 O ATOM 393 CB MET A 30 -1.084 2.781 -6.974 1.00 0.47 C ATOM 394 CG MET A 30 -1.817 1.768 -7.873 1.00 0.55 C ATOM 395 SD MET A 30 -0.955 1.165 -9.349 1.00 1.78 S ATOM 396 CE MET A 30 -0.324 -0.433 -8.780 1.00 3.96 C ATOM 0 H MET A 30 -1.366 1.108 -5.239 1.00 0.33 H new ATOM 0 HA MET A 30 0.712 1.633 -6.967 1.00 0.39 H new ATOM 0 HB2 MET A 30 -1.786 3.186 -6.245 1.00 0.47 H new ATOM 0 HB3 MET A 30 -0.741 3.617 -7.584 1.00 0.47 H new ATOM 0 HG2 MET A 30 -2.076 0.904 -7.261 1.00 0.55 H new ATOM 0 HG3 MET A 30 -2.754 2.223 -8.195 1.00 0.55 H new ATOM 0 HE1 MET A 30 0.630 -0.641 -9.265 1.00 3.96 H new ATOM 0 HE2 MET A 30 -0.183 -0.405 -7.699 1.00 3.96 H new ATOM 0 HE3 MET A 30 -1.038 -1.217 -9.032 1.00 3.96 H new ATOM 406 N TYR A 31 0.687 3.764 -4.449 1.00 0.38 N ATOM 407 CA TYR A 31 1.586 4.677 -3.762 1.00 0.39 C ATOM 408 C TYR A 31 2.959 4.041 -3.593 1.00 0.36 C ATOM 409 O TYR A 31 3.924 4.530 -4.169 1.00 0.38 O ATOM 410 CB TYR A 31 1.008 5.107 -2.411 1.00 0.41 C ATOM 411 CG TYR A 31 1.922 5.998 -1.590 1.00 0.44 C ATOM 412 CD1 TYR A 31 2.914 5.435 -0.762 1.00 0.55 C ATOM 413 CD2 TYR A 31 1.712 7.391 -1.563 1.00 0.60 C ATOM 414 CE1 TYR A 31 3.724 6.256 0.034 1.00 0.70 C ATOM 415 CE2 TYR A 31 2.474 8.203 -0.703 1.00 0.81 C ATOM 416 CZ TYR A 31 3.471 7.631 0.102 1.00 0.82 C ATOM 417 OH TYR A 31 4.222 8.390 0.946 1.00 1.15 O ATOM 0 H TYR A 31 -0.188 3.573 -3.960 1.00 0.38 H new ATOM 0 HA TYR A 31 1.696 5.573 -4.372 1.00 0.39 H new ATOM 0 HB2 TYR A 31 0.068 5.632 -2.583 1.00 0.41 H new ATOM 0 HB3 TYR A 31 0.773 4.215 -1.830 1.00 0.41 H new ATOM 0 HD1 TYR A 31 3.051 4.364 -0.741 1.00 0.55 H new ATOM 0 HD2 TYR A 31 0.965 7.836 -2.203 1.00 0.60 H new ATOM 0 HE1 TYR A 31 4.542 5.828 0.594 1.00 0.70 H new ATOM 0 HE2 TYR A 31 2.292 9.267 -0.662 1.00 0.81 H new ATOM 0 HH TYR A 31 3.936 9.325 0.887 1.00 1.15 H new ATOM 427 N ILE A 32 3.068 2.977 -2.798 1.00 0.34 N ATOM 428 CA ILE A 32 4.351 2.352 -2.469 1.00 0.29 C ATOM 429 C ILE A 32 5.090 2.042 -3.759 1.00 0.29 C ATOM 430 O ILE A 32 6.262 2.353 -3.932 1.00 0.31 O ATOM 431 CB ILE A 32 4.105 1.050 -1.696 1.00 0.31 C ATOM 432 CG1 ILE A 32 3.403 1.370 -0.368 1.00 0.51 C ATOM 433 CG2 ILE A 32 5.401 0.249 -1.454 1.00 0.43 C ATOM 434 CD1 ILE A 32 3.076 0.054 0.315 1.00 0.38 C ATOM 0 H ILE A 32 2.266 2.522 -2.362 1.00 0.34 H new ATOM 0 HA ILE A 32 4.945 3.028 -1.853 1.00 0.29 H new ATOM 0 HB ILE A 32 3.464 0.415 -2.307 1.00 0.31 H new ATOM 0 HG12 ILE A 32 4.046 1.980 0.266 1.00 0.51 H new ATOM 0 HG13 ILE A 32 2.494 1.944 -0.546 1.00 0.51 H new ATOM 0 HG21 ILE A 32 5.168 -0.662 -0.903 1.00 0.43 H new ATOM 0 HG22 ILE A 32 5.852 -0.011 -2.412 1.00 0.43 H new ATOM 0 HG23 ILE A 32 6.100 0.854 -0.876 1.00 0.43 H new ATOM 0 HD11 ILE A 32 2.576 0.251 1.263 1.00 0.38 H new ATOM 0 HD12 ILE A 32 2.420 -0.536 -0.326 1.00 0.38 H new ATOM 0 HD13 ILE A 32 3.997 -0.499 0.499 1.00 0.38 H new ATOM 446 N TYR A 33 4.359 1.441 -4.672 1.00 0.32 N ATOM 447 CA TYR A 33 4.794 0.980 -5.961 1.00 0.36 C ATOM 448 C TYR A 33 5.400 2.126 -6.780 1.00 0.41 C ATOM 449 O TYR A 33 6.179 1.859 -7.695 1.00 0.52 O ATOM 450 CB TYR A 33 3.550 0.377 -6.594 1.00 0.35 C ATOM 451 CG TYR A 33 3.756 -0.313 -7.909 1.00 0.42 C ATOM 452 CD1 TYR A 33 4.058 -1.686 -7.934 1.00 0.64 C ATOM 453 CD2 TYR A 33 3.545 0.392 -9.104 1.00 0.56 C ATOM 454 CE1 TYR A 33 4.084 -2.369 -9.159 1.00 0.84 C ATOM 455 CE2 TYR A 33 3.570 -0.294 -10.324 1.00 0.69 C ATOM 456 CZ TYR A 33 3.777 -1.680 -10.343 1.00 0.79 C ATOM 457 OH TYR A 33 3.876 -2.327 -11.530 1.00 1.20 O ATOM 0 H TYR A 33 3.369 1.250 -4.515 1.00 0.32 H new ATOM 0 HA TYR A 33 5.593 0.241 -5.903 1.00 0.36 H new ATOM 0 HB2 TYR A 33 3.119 -0.338 -5.893 1.00 0.35 H new ATOM 0 HB3 TYR A 33 2.815 1.170 -6.732 1.00 0.35 H new ATOM 0 HD1 TYR A 33 4.269 -2.212 -7.015 1.00 0.64 H new ATOM 0 HD2 TYR A 33 3.365 1.457 -9.083 1.00 0.56 H new ATOM 0 HE1 TYR A 33 4.339 -3.418 -9.191 1.00 0.84 H new ATOM 0 HE2 TYR A 33 3.430 0.244 -11.250 1.00 0.69 H new ATOM 0 HH TYR A 33 3.630 -1.717 -12.257 1.00 1.20 H new ATOM 467 N SER A 34 5.054 3.374 -6.447 1.00 0.42 N ATOM 468 CA SER A 34 5.565 4.591 -7.057 1.00 0.49 C ATOM 469 C SER A 34 6.219 5.567 -6.060 1.00 0.46 C ATOM 470 O SER A 34 6.324 6.763 -6.325 1.00 0.91 O ATOM 471 CB SER A 34 4.371 5.281 -7.687 1.00 0.76 C ATOM 472 OG SER A 34 3.736 4.438 -8.635 1.00 1.25 O ATOM 0 H SER A 34 4.377 3.564 -5.708 1.00 0.42 H new ATOM 0 HA SER A 34 6.345 4.316 -7.767 1.00 0.49 H new ATOM 0 HB2 SER A 34 3.659 5.563 -6.911 1.00 0.76 H new ATOM 0 HB3 SER A 34 4.694 6.202 -8.173 1.00 0.76 H new ATOM 0 HG SER A 34 3.038 3.914 -8.190 1.00 1.25 H new ATOM 478 N ASN A 35 6.555 5.104 -4.862 1.00 0.35 N ATOM 479 CA ASN A 35 7.129 5.932 -3.792 1.00 0.42 C ATOM 480 C ASN A 35 8.325 5.274 -3.116 1.00 0.44 C ATOM 481 O ASN A 35 9.250 5.949 -2.660 1.00 0.66 O ATOM 482 CB ASN A 35 6.084 6.236 -2.713 1.00 0.53 C ATOM 483 CG ASN A 35 5.255 7.463 -3.057 1.00 0.57 C ATOM 484 OD1 ASN A 35 5.518 8.565 -2.577 1.00 0.74 O ATOM 485 ND2 ASN A 35 4.254 7.297 -3.901 1.00 0.50 N ATOM 0 H ASN A 35 6.437 4.127 -4.596 1.00 0.35 H new ATOM 0 HA ASN A 35 7.460 6.851 -4.276 1.00 0.42 H new ATOM 0 HB2 ASN A 35 5.426 5.375 -2.592 1.00 0.53 H new ATOM 0 HB3 ASN A 35 6.584 6.392 -1.757 1.00 0.53 H new ATOM 0 HD21 ASN A 35 3.677 8.093 -4.170 1.00 0.50 H new ATOM 0 HD22 ASN A 35 4.058 6.372 -4.284 1.00 0.50 H new ATOM 492 N CYS A 36 8.274 3.961 -2.958 1.00 0.41 N ATOM 493 CA CYS A 36 9.207 3.172 -2.170 1.00 0.46 C ATOM 494 C CYS A 36 10.337 2.734 -3.096 1.00 0.49 C ATOM 495 O CYS A 36 10.083 2.486 -4.276 1.00 0.52 O ATOM 496 CB CYS A 36 8.461 1.968 -1.588 1.00 0.43 C ATOM 497 SG CYS A 36 9.047 1.317 -0.015 1.00 0.96 S ATOM 0 H CYS A 36 7.549 3.391 -3.395 1.00 0.41 H new ATOM 0 HA CYS A 36 9.625 3.744 -1.341 1.00 0.46 H new ATOM 0 HB2 CYS A 36 7.413 2.245 -1.469 1.00 0.43 H new ATOM 0 HB3 CYS A 36 8.497 1.162 -2.321 1.00 0.43 H new ATOM 502 N PRO A 37 11.588 2.658 -2.628 1.00 0.71 N ATOM 503 CA PRO A 37 12.676 2.208 -3.468 1.00 0.99 C ATOM 504 C PRO A 37 12.447 0.718 -3.745 1.00 0.99 C ATOM 505 O PRO A 37 11.910 0.011 -2.889 1.00 0.96 O ATOM 506 CB PRO A 37 13.943 2.493 -2.661 1.00 1.28 C ATOM 507 CG PRO A 37 13.483 2.379 -1.208 1.00 1.05 C ATOM 508 CD PRO A 37 12.018 2.818 -1.254 1.00 0.84 C ATOM 0 HA PRO A 37 12.752 2.703 -4.436 1.00 0.99 H new ATOM 0 HB2 PRO A 37 14.732 1.776 -2.888 1.00 1.28 H new ATOM 0 HB3 PRO A 37 14.341 3.484 -2.878 1.00 1.28 H new ATOM 0 HG2 PRO A 37 13.584 1.360 -0.835 1.00 1.05 H new ATOM 0 HG3 PRO A 37 14.072 3.019 -0.550 1.00 1.05 H new ATOM 0 HD2 PRO A 37 11.409 2.212 -0.583 1.00 0.84 H new ATOM 0 HD3 PRO A 37 11.912 3.854 -0.932 1.00 0.84 H new ATOM 516 N PRO A 38 12.845 0.187 -4.905 1.00 1.28 N ATOM 517 CA PRO A 38 13.656 0.845 -5.911 1.00 1.59 C ATOM 518 C PRO A 38 12.808 1.667 -6.882 1.00 1.70 C ATOM 519 O PRO A 38 13.350 2.207 -7.843 1.00 2.20 O ATOM 520 CB PRO A 38 14.321 -0.313 -6.654 1.00 1.89 C ATOM 521 CG PRO A 38 13.233 -1.387 -6.637 1.00 1.87 C ATOM 522 CD PRO A 38 12.601 -1.201 -5.260 1.00 1.49 C ATOM 0 HA PRO A 38 14.362 1.546 -5.466 1.00 1.59 H new ATOM 0 HB2 PRO A 38 14.601 -0.035 -7.670 1.00 1.89 H new ATOM 0 HB3 PRO A 38 15.229 -0.648 -6.153 1.00 1.89 H new ATOM 0 HG2 PRO A 38 12.508 -1.242 -7.438 1.00 1.87 H new ATOM 0 HG3 PRO A 38 13.649 -2.387 -6.760 1.00 1.87 H new ATOM 0 HD2 PRO A 38 11.533 -1.418 -5.286 1.00 1.49 H new ATOM 0 HD3 PRO A 38 13.046 -1.877 -4.530 1.00 1.49 H new ATOM 530 N TYR A 39 11.494 1.737 -6.680 1.00 1.35 N ATOM 531 CA TYR A 39 10.604 2.351 -7.644 1.00 1.53 C ATOM 532 C TYR A 39 10.758 3.864 -7.532 1.00 1.70 C ATOM 533 O TYR A 39 11.398 4.494 -8.376 1.00 2.25 O ATOM 534 CB TYR A 39 9.166 1.861 -7.411 1.00 1.35 C ATOM 535 CG TYR A 39 9.041 0.409 -6.980 1.00 1.40 C ATOM 536 CD1 TYR A 39 9.640 -0.607 -7.746 1.00 1.98 C ATOM 537 CD2 TYR A 39 8.333 0.069 -5.810 1.00 1.12 C ATOM 538 CE1 TYR A 39 9.477 -1.952 -7.378 1.00 2.14 C ATOM 539 CE2 TYR A 39 8.114 -1.281 -5.484 1.00 1.31 C ATOM 540 CZ TYR A 39 8.643 -2.292 -6.301 1.00 1.73 C ATOM 541 OH TYR A 39 8.310 -3.595 -6.077 1.00 2.00 O ATOM 0 H TYR A 39 11.027 1.372 -5.850 1.00 1.35 H new ATOM 0 HA TYR A 39 10.857 2.065 -8.665 1.00 1.53 H new ATOM 0 HB2 TYR A 39 8.703 2.490 -6.651 1.00 1.35 H new ATOM 0 HB3 TYR A 39 8.598 2.001 -8.330 1.00 1.35 H new ATOM 0 HD1 TYR A 39 10.225 -0.353 -8.617 1.00 1.98 H new ATOM 0 HD2 TYR A 39 7.958 0.847 -5.162 1.00 1.12 H new ATOM 0 HE1 TYR A 39 9.994 -2.727 -7.925 1.00 2.14 H new ATOM 0 HE2 TYR A 39 7.540 -1.539 -4.607 1.00 1.31 H new ATOM 0 HH TYR A 39 7.727 -3.653 -5.291 1.00 2.00 H new ATOM 551 N VAL A 40 10.252 4.419 -6.433 1.00 1.46 N ATOM 552 CA VAL A 40 10.090 5.850 -6.254 1.00 1.79 C ATOM 553 C VAL A 40 9.325 6.431 -7.453 1.00 2.97 C ATOM 554 O VAL A 40 9.326 7.644 -7.650 1.00 4.08 O ATOM 555 CB VAL A 40 11.434 6.533 -5.943 1.00 1.55 C ATOM 556 CG1 VAL A 40 11.196 7.779 -5.083 1.00 2.50 C ATOM 557 CG2 VAL A 40 12.409 5.625 -5.176 1.00 2.44 C ATOM 558 OXT VAL A 40 8.565 5.691 -8.077 1.00 3.80 O ATOM 0 H VAL A 40 9.939 3.872 -5.631 1.00 1.46 H new ATOM 0 HA VAL A 40 9.480 6.056 -5.375 1.00 1.79 H new ATOM 0 HB VAL A 40 11.877 6.782 -6.907 1.00 1.55 H new ATOM 0 HG11 VAL A 40 12.150 8.259 -4.866 1.00 2.50 H new ATOM 0 HG12 VAL A 40 10.554 8.476 -5.622 1.00 2.50 H new ATOM 0 HG13 VAL A 40 10.714 7.490 -4.149 1.00 2.50 H new ATOM 0 HG21 VAL A 40 13.337 6.165 -4.988 1.00 2.44 H new ATOM 0 HG22 VAL A 40 11.961 5.330 -4.227 1.00 2.44 H new ATOM 0 HG23 VAL A 40 12.621 4.735 -5.769 1.00 2.44 H new TER 568 VAL A 40