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+ -160:sc= 0.559 (180deg=0.376) USER MOD Single : A 5 GLN : amide:sc= -0.763 X(o=-0.76,f=-0.7) USER MOD Single : A 9 GLN : amide:sc= 0.749 K(o=0.75,f=-0.023) USER MOD Single : A 13 SER OG : rot -39:sc= 0.00305 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0934 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.0417 USER MOD Single : A 29 TYR OH : rot 30:sc= 1.18 USER MOD Single : A 30 MET CE :methyl 162:sc= 0 (180deg=-0.173) 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 84:sc= 0.00101 USER MOD Single : A 35 ASN : amide:sc= 0.919 K(o=0.92,f=-0.46) USER MOD Single : A 39 TYR OH : rot -162:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -9.801 1.156 6.347 1.00 4.57 N ATOM 2 CA ASP A 1 -8.985 2.095 7.124 1.00 2.76 C ATOM 3 C ASP A 1 -7.543 1.640 7.061 1.00 2.37 C ATOM 4 O ASP A 1 -7.255 0.614 6.456 1.00 3.84 O ATOM 5 CB ASP A 1 -9.441 2.213 8.583 1.00 3.39 C ATOM 6 CG ASP A 1 -9.284 0.918 9.349 1.00 4.81 C ATOM 7 OD1 ASP A 1 -9.301 -0.155 8.712 1.00 6.17 O ATOM 8 OD2 ASP A 1 -9.189 0.999 10.591 1.00 5.12 O ATOM 0 H1 ASP A 1 -10.702 1.608 6.091 1.00 4.57 H new ATOM 0 H2 ASP A 1 -9.291 0.886 5.482 1.00 4.57 H new ATOM 0 H3 ASP A 1 -9.990 0.307 6.917 1.00 4.57 H new ATOM 0 HA ASP A 1 -9.099 3.087 6.687 1.00 2.76 H new ATOM 0 HB2 ASP A 1 -8.865 2.995 9.077 1.00 3.39 H new ATOM 0 HB3 ASP A 1 -10.486 2.522 8.609 1.00 3.39 H new ATOM 15 N ALA A 2 -6.645 2.422 7.657 1.00 0.82 N ATOM 16 CA ALA A 2 -5.219 2.180 7.845 1.00 0.61 C ATOM 17 C ALA A 2 -4.377 2.151 6.570 1.00 0.58 C ATOM 18 O ALA A 2 -3.173 2.390 6.644 1.00 0.67 O ATOM 19 CB ALA A 2 -4.995 0.912 8.656 1.00 1.12 C ATOM 0 H ALA A 2 -6.923 3.319 8.055 1.00 0.82 H new ATOM 0 HA ALA A 2 -4.863 3.053 8.392 1.00 0.61 H new ATOM 0 HB1 ALA A 2 -3.925 0.748 8.786 1.00 1.12 H new ATOM 0 HB2 ALA A 2 -5.468 1.017 9.633 1.00 1.12 H new ATOM 0 HB3 ALA A 2 -5.431 0.062 8.131 1.00 1.12 H new ATOM 25 N CYS A 3 -4.980 1.802 5.442 1.00 0.55 N ATOM 26 CA CYS A 3 -4.356 1.598 4.144 1.00 0.56 C ATOM 27 C CYS A 3 -3.291 2.644 3.852 1.00 0.54 C ATOM 28 O CYS A 3 -2.114 2.314 3.722 1.00 0.50 O ATOM 29 CB CYS A 3 -5.429 1.649 3.055 1.00 0.67 C ATOM 30 SG CYS A 3 -6.248 0.080 2.762 1.00 0.83 S ATOM 0 H CYS A 3 -5.987 1.643 5.409 1.00 0.55 H new ATOM 0 HA CYS A 3 -3.869 0.623 4.157 1.00 0.56 H new ATOM 0 HB2 CYS A 3 -6.177 2.392 3.332 1.00 0.67 H new ATOM 0 HB3 CYS A 3 -4.972 1.988 2.125 1.00 0.67 H new ATOM 35 N GLU A 4 -3.683 3.914 3.747 1.00 0.63 N ATOM 36 CA GLU A 4 -2.732 4.929 3.322 1.00 0.73 C ATOM 37 C GLU A 4 -1.580 5.007 4.328 1.00 0.68 C ATOM 38 O GLU A 4 -0.417 5.088 3.945 1.00 0.65 O ATOM 39 CB GLU A 4 -3.409 6.285 3.080 1.00 1.04 C ATOM 40 CG GLU A 4 -2.425 7.213 2.355 1.00 2.48 C ATOM 41 CD GLU A 4 -2.997 8.575 2.058 1.00 2.96 C ATOM 42 OE1 GLU A 4 -3.065 9.391 3.001 1.00 3.30 O ATOM 43 OE2 GLU A 4 -3.303 8.834 0.878 1.00 3.96 O ATOM 0 H GLU A 4 -4.624 4.253 3.945 1.00 0.63 H new ATOM 0 HA GLU A 4 -2.314 4.641 2.357 1.00 0.73 H new ATOM 0 HB2 GLU A 4 -4.312 6.154 2.483 1.00 1.04 H new ATOM 0 HB3 GLU A 4 -3.715 6.728 4.028 1.00 1.04 H new ATOM 0 HG2 GLU A 4 -1.529 7.328 2.965 1.00 2.48 H new ATOM 0 HG3 GLU A 4 -2.116 6.745 1.420 1.00 2.48 H new ATOM 50 N GLN A 5 -1.884 4.971 5.626 1.00 0.77 N ATOM 51 CA GLN A 5 -0.846 4.954 6.647 1.00 0.83 C ATOM 52 C GLN A 5 0.094 3.761 6.444 1.00 0.67 C ATOM 53 O GLN A 5 1.312 3.921 6.530 1.00 0.74 O ATOM 54 CB GLN A 5 -1.491 4.995 8.037 1.00 1.05 C ATOM 55 CG GLN A 5 -0.541 5.460 9.150 1.00 1.95 C ATOM 56 CD GLN A 5 0.650 4.547 9.430 1.00 2.77 C ATOM 57 OE1 GLN A 5 1.783 5.014 9.538 1.00 4.22 O ATOM 58 NE2 GLN A 5 0.410 3.250 9.584 1.00 3.23 N ATOM 0 H GLN A 5 -2.837 4.953 5.990 1.00 0.77 H new ATOM 0 HA GLN A 5 -0.221 5.843 6.559 1.00 0.83 H new ATOM 0 HB2 GLN A 5 -2.353 5.661 8.007 1.00 1.05 H new ATOM 0 HB3 GLN A 5 -1.864 4.001 8.283 1.00 1.05 H new ATOM 0 HG2 GLN A 5 -0.164 6.449 8.890 1.00 1.95 H new ATOM 0 HG3 GLN A 5 -1.115 5.569 10.070 1.00 1.95 H new ATOM 0 HE21 GLN A 5 -0.540 2.892 9.488 1.00 3.23 H new ATOM 0 HE22 GLN A 5 1.176 2.611 9.798 1.00 3.23 H new ATOM 67 N ALA A 6 -0.450 2.576 6.149 1.00 0.57 N ATOM 68 CA ALA A 6 0.385 1.418 5.877 1.00 0.54 C ATOM 69 C ALA A 6 1.341 1.753 4.735 1.00 0.32 C ATOM 70 O ALA A 6 2.547 1.536 4.840 1.00 0.35 O ATOM 71 CB ALA A 6 -0.482 0.192 5.566 1.00 0.72 C ATOM 0 H ALA A 6 -1.453 2.401 6.095 1.00 0.57 H new ATOM 0 HA ALA A 6 0.977 1.168 6.757 1.00 0.54 H new ATOM 0 HB1 ALA A 6 0.160 -0.666 5.365 1.00 0.72 H new ATOM 0 HB2 ALA A 6 -1.123 -0.027 6.420 1.00 0.72 H new ATOM 0 HB3 ALA A 6 -1.100 0.396 4.692 1.00 0.72 H new ATOM 77 N ALA A 7 0.816 2.319 3.651 1.00 0.24 N ATOM 78 CA ALA A 7 1.649 2.682 2.521 1.00 0.30 C ATOM 79 C ALA A 7 2.689 3.742 2.850 1.00 0.37 C ATOM 80 O ALA A 7 3.816 3.674 2.359 1.00 0.47 O ATOM 81 CB ALA A 7 0.813 3.015 1.297 1.00 0.38 C ATOM 0 H ALA A 7 -0.175 2.533 3.537 1.00 0.24 H new ATOM 0 HA ALA A 7 2.235 1.798 2.269 1.00 0.30 H new ATOM 0 HB1 ALA A 7 1.470 3.283 0.469 1.00 0.38 H new ATOM 0 HB2 ALA A 7 0.214 2.148 1.019 1.00 0.38 H new ATOM 0 HB3 ALA A 7 0.155 3.854 1.523 1.00 0.38 H new ATOM 87 N ILE A 8 2.346 4.690 3.711 1.00 0.42 N ATOM 88 CA ILE A 8 3.282 5.673 4.220 1.00 0.56 C ATOM 89 C ILE A 8 4.472 4.969 4.862 1.00 0.42 C ATOM 90 O ILE A 8 5.608 5.385 4.646 1.00 0.54 O ATOM 91 CB ILE A 8 2.553 6.667 5.148 1.00 0.82 C ATOM 92 CG1 ILE A 8 2.415 8.029 4.468 1.00 1.19 C ATOM 93 CG2 ILE A 8 3.244 6.895 6.488 1.00 0.96 C ATOM 94 CD1 ILE A 8 1.489 7.931 3.263 1.00 1.57 C ATOM 0 H ILE A 8 1.400 4.796 4.077 1.00 0.42 H new ATOM 0 HA ILE A 8 3.691 6.273 3.407 1.00 0.56 H new ATOM 0 HB ILE A 8 1.584 6.207 5.342 1.00 0.82 H new ATOM 0 HG12 ILE A 8 2.023 8.758 5.177 1.00 1.19 H new ATOM 0 HG13 ILE A 8 3.395 8.386 4.153 1.00 1.19 H new ATOM 0 HG21 ILE A 8 2.667 7.606 7.079 1.00 0.96 H new ATOM 0 HG22 ILE A 8 3.315 5.950 7.026 1.00 0.96 H new ATOM 0 HG23 ILE A 8 4.245 7.292 6.318 1.00 0.96 H new ATOM 0 HD11 ILE A 8 1.402 8.909 2.791 1.00 1.57 H new ATOM 0 HD12 ILE A 8 1.897 7.218 2.547 1.00 1.57 H new ATOM 0 HD13 ILE A 8 0.504 7.596 3.587 1.00 1.57 H new ATOM 106 N GLN A 9 4.248 3.884 5.609 1.00 0.36 N ATOM 107 CA GLN A 9 5.358 3.191 6.249 1.00 0.40 C ATOM 108 C GLN A 9 6.240 2.489 5.199 1.00 0.40 C ATOM 109 O GLN A 9 7.295 1.961 5.542 1.00 0.53 O ATOM 110 CB GLN A 9 4.852 2.214 7.321 1.00 0.52 C ATOM 111 CG GLN A 9 5.997 1.799 8.264 1.00 0.64 C ATOM 112 CD GLN A 9 6.354 0.318 8.250 1.00 1.76 C ATOM 113 OE1 GLN A 9 5.848 -0.459 9.053 1.00 2.82 O ATOM 114 NE2 GLN A 9 7.264 -0.091 7.380 1.00 3.06 N ATOM 0 H GLN A 9 3.328 3.477 5.780 1.00 0.36 H new ATOM 0 HA GLN A 9 5.980 3.929 6.756 1.00 0.40 H new ATOM 0 HB2 GLN A 9 4.052 2.680 7.896 1.00 0.52 H new ATOM 0 HB3 GLN A 9 4.429 1.330 6.844 1.00 0.52 H new ATOM 0 HG2 GLN A 9 6.886 2.372 8.001 1.00 0.64 H new ATOM 0 HG3 GLN A 9 5.726 2.080 9.282 1.00 0.64 H new ATOM 0 HE21 GLN A 9 7.673 0.571 6.720 1.00 3.06 H new ATOM 0 HE22 GLN A 9 7.556 -1.068 7.369 1.00 3.06 H new ATOM 123 N CYS A 10 5.839 2.464 3.924 1.00 0.35 N ATOM 124 CA CYS A 10 6.667 2.023 2.813 1.00 0.41 C ATOM 125 C CYS A 10 6.816 0.502 2.815 1.00 0.44 C ATOM 126 O CYS A 10 7.929 -0.023 2.751 1.00 0.55 O ATOM 127 CB CYS A 10 8.004 2.776 2.782 1.00 0.50 C ATOM 128 SG CYS A 10 9.018 2.517 1.320 1.00 1.14 S ATOM 0 H CYS A 10 4.906 2.758 3.636 1.00 0.35 H new ATOM 0 HA CYS A 10 6.166 2.276 1.878 1.00 0.41 H new ATOM 0 HB2 CYS A 10 7.800 3.843 2.875 1.00 0.50 H new ATOM 0 HB3 CYS A 10 8.583 2.485 3.658 1.00 0.50 H new ATOM 133 N VAL A 11 5.688 -0.211 2.931 1.00 0.39 N ATOM 134 CA VAL A 11 5.595 -1.656 3.051 1.00 0.46 C ATOM 135 C VAL A 11 4.489 -2.183 2.132 1.00 0.39 C ATOM 136 O VAL A 11 3.311 -2.090 2.483 1.00 0.35 O ATOM 137 CB VAL A 11 5.330 -2.099 4.490 1.00 0.51 C ATOM 138 CG1 VAL A 11 6.543 -2.762 5.143 1.00 0.76 C ATOM 139 CG2 VAL A 11 4.884 -0.939 5.344 1.00 0.70 C ATOM 0 H VAL A 11 4.772 0.237 2.943 1.00 0.39 H new ATOM 0 HA VAL A 11 6.557 -2.073 2.752 1.00 0.46 H new ATOM 0 HB VAL A 11 4.534 -2.841 4.428 1.00 0.51 H new ATOM 0 HG11 VAL A 11 6.293 -3.054 6.163 1.00 0.76 H new ATOM 0 HG12 VAL A 11 6.826 -3.646 4.571 1.00 0.76 H new ATOM 0 HG13 VAL A 11 7.376 -2.059 5.161 1.00 0.76 H new ATOM 0 HG21 VAL A 11 4.703 -1.285 6.362 1.00 0.70 H new ATOM 0 HG22 VAL A 11 5.661 -0.174 5.353 1.00 0.70 H new ATOM 0 HG23 VAL A 11 3.965 -0.518 4.935 1.00 0.70 H new ATOM 149 N GLU A 12 4.836 -2.793 1.000 1.00 0.44 N ATOM 150 CA GLU A 12 3.843 -3.474 0.173 1.00 0.46 C ATOM 151 C GLU A 12 3.084 -4.484 1.015 1.00 0.39 C ATOM 152 O GLU A 12 1.864 -4.611 0.946 1.00 0.46 O ATOM 153 CB GLU A 12 4.493 -4.202 -1.004 1.00 0.59 C ATOM 154 CG GLU A 12 4.962 -3.259 -2.113 1.00 0.92 C ATOM 155 CD GLU A 12 5.328 -4.037 -3.364 1.00 0.86 C ATOM 156 OE1 GLU A 12 4.635 -5.031 -3.671 1.00 1.60 O ATOM 157 OE2 GLU A 12 6.319 -3.646 -4.012 1.00 1.86 O ATOM 0 H GLU A 12 5.789 -2.830 0.637 1.00 0.44 H new ATOM 0 HA GLU A 12 3.165 -2.717 -0.220 1.00 0.46 H new ATOM 0 HB2 GLU A 12 5.345 -4.777 -0.641 1.00 0.59 H new ATOM 0 HB3 GLU A 12 3.781 -4.915 -1.420 1.00 0.59 H new ATOM 0 HG2 GLU A 12 4.175 -2.541 -2.343 1.00 0.92 H new ATOM 0 HG3 GLU A 12 5.824 -2.687 -1.770 1.00 0.92 H new ATOM 164 N SER A 13 3.843 -5.204 1.826 1.00 0.35 N ATOM 165 CA SER A 13 3.293 -6.263 2.630 1.00 0.40 C ATOM 166 C SER A 13 2.353 -5.733 3.702 1.00 0.52 C ATOM 167 O SER A 13 1.513 -6.497 4.167 1.00 1.01 O ATOM 168 CB SER A 13 4.413 -7.116 3.222 1.00 0.51 C ATOM 169 OG SER A 13 3.935 -8.372 3.668 1.00 2.04 O ATOM 0 H SER A 13 4.847 -5.066 1.939 1.00 0.35 H new ATOM 0 HA SER A 13 2.690 -6.900 1.983 1.00 0.40 H new ATOM 0 HB2 SER A 13 5.190 -7.268 2.473 1.00 0.51 H new ATOM 0 HB3 SER A 13 4.873 -6.585 4.055 1.00 0.51 H new ATOM 0 HG SER A 13 3.059 -8.257 4.093 1.00 2.04 H new ATOM 175 N ALA A 14 2.446 -4.458 4.093 1.00 0.33 N ATOM 176 CA ALA A 14 1.373 -3.924 4.905 1.00 0.38 C ATOM 177 C ALA A 14 0.140 -3.882 4.026 1.00 0.40 C ATOM 178 O ALA A 14 -0.840 -4.509 4.386 1.00 0.53 O ATOM 179 CB ALA A 14 1.672 -2.566 5.533 1.00 0.53 C ATOM 0 H ALA A 14 3.208 -3.817 3.872 1.00 0.33 H new ATOM 0 HA ALA A 14 1.227 -4.573 5.768 1.00 0.38 H new ATOM 0 HB1 ALA A 14 0.815 -2.242 6.124 1.00 0.53 H new ATOM 0 HB2 ALA A 14 2.547 -2.648 6.178 1.00 0.53 H new ATOM 0 HB3 ALA A 14 1.868 -1.837 4.747 1.00 0.53 H new ATOM 185 N CYS A 15 0.170 -3.211 2.868 1.00 0.36 N ATOM 186 CA CYS A 15 -1.023 -3.079 2.035 1.00 0.42 C ATOM 187 C CYS A 15 -1.683 -4.428 1.789 1.00 0.40 C ATOM 188 O CYS A 15 -2.902 -4.536 1.833 1.00 0.44 O ATOM 189 CB CYS A 15 -0.678 -2.494 0.669 1.00 0.51 C ATOM 190 SG CYS A 15 -0.010 -0.838 0.655 1.00 0.75 S ATOM 0 H CYS A 15 1.002 -2.756 2.492 1.00 0.36 H new ATOM 0 HA CYS A 15 -1.701 -2.419 2.577 1.00 0.42 H new ATOM 0 HB2 CYS A 15 0.041 -3.156 0.187 1.00 0.51 H new ATOM 0 HB3 CYS A 15 -1.580 -2.503 0.057 1.00 0.51 H new ATOM 195 N GLU A 16 -0.862 -5.437 1.506 1.00 0.42 N ATOM 196 CA GLU A 16 -1.273 -6.808 1.279 1.00 0.52 C ATOM 197 C GLU A 16 -2.253 -7.294 2.363 1.00 0.49 C ATOM 198 O GLU A 16 -3.384 -7.669 2.049 1.00 0.58 O ATOM 199 CB GLU A 16 0.013 -7.639 1.156 1.00 0.67 C ATOM 200 CG GLU A 16 -0.188 -9.122 0.830 1.00 1.39 C ATOM 201 CD GLU A 16 -0.150 -9.970 2.082 1.00 2.27 C ATOM 202 OE1 GLU A 16 0.812 -9.826 2.865 1.00 3.08 O ATOM 203 OE2 GLU A 16 -1.051 -10.819 2.241 1.00 3.31 O ATOM 0 H GLU A 16 0.147 -5.310 1.427 1.00 0.42 H new ATOM 0 HA GLU A 16 -1.845 -6.914 0.357 1.00 0.52 H new ATOM 0 HB2 GLU A 16 0.638 -7.196 0.381 1.00 0.67 H new ATOM 0 HB3 GLU A 16 0.565 -7.563 2.093 1.00 0.67 H new ATOM 0 HG2 GLU A 16 -1.144 -9.259 0.324 1.00 1.39 H new ATOM 0 HG3 GLU A 16 0.588 -9.453 0.140 1.00 1.39 H new ATOM 210 N SER A 17 -1.832 -7.298 3.628 1.00 0.59 N ATOM 211 CA SER A 17 -2.656 -7.764 4.738 1.00 0.70 C ATOM 212 C SER A 17 -3.651 -6.693 5.205 1.00 0.69 C ATOM 213 O SER A 17 -4.731 -7.007 5.702 1.00 1.33 O ATOM 214 CB SER A 17 -1.742 -8.220 5.882 1.00 0.95 C ATOM 215 OG SER A 17 -0.515 -7.507 5.877 1.00 1.52 O ATOM 0 H SER A 17 -0.906 -6.976 3.910 1.00 0.59 H new ATOM 0 HA SER A 17 -3.257 -8.608 4.399 1.00 0.70 H new ATOM 0 HB2 SER A 17 -2.248 -8.071 6.836 1.00 0.95 H new ATOM 0 HB3 SER A 17 -1.545 -9.288 5.789 1.00 0.95 H new ATOM 0 HG SER A 17 0.047 -7.817 6.618 1.00 1.52 H new ATOM 221 N LEU A 18 -3.295 -5.423 5.070 1.00 0.39 N ATOM 222 CA LEU A 18 -4.042 -4.297 5.595 1.00 0.36 C ATOM 223 C LEU A 18 -5.272 -4.131 4.711 1.00 0.50 C ATOM 224 O LEU A 18 -6.402 -4.335 5.159 1.00 0.87 O ATOM 225 CB LEU A 18 -3.150 -3.036 5.599 1.00 0.57 C ATOM 226 CG LEU A 18 -3.635 -1.955 6.569 1.00 0.59 C ATOM 227 CD1 LEU A 18 -5.153 -1.813 6.511 1.00 1.88 C ATOM 228 CD2 LEU A 18 -3.109 -2.285 7.972 1.00 1.47 C ATOM 0 H LEU A 18 -2.449 -5.143 4.574 1.00 0.39 H new ATOM 0 HA LEU A 18 -4.355 -4.460 6.626 1.00 0.36 H new ATOM 0 HB2 LEU A 18 -2.131 -3.321 5.863 1.00 0.57 H new ATOM 0 HB3 LEU A 18 -3.114 -2.621 4.592 1.00 0.57 H new ATOM 0 HG LEU A 18 -3.240 -0.980 6.283 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -5.473 -1.039 7.209 1.00 1.88 H new ATOM 0 HD12 LEU A 18 -5.454 -1.537 5.500 1.00 1.88 H new ATOM 0 HD13 LEU A 18 -5.618 -2.761 6.782 1.00 1.88 H new ATOM 0 HD21 LEU A 18 -3.446 -1.524 8.675 1.00 1.47 H new ATOM 0 HD22 LEU A 18 -3.487 -3.259 8.283 1.00 1.47 H new ATOM 0 HD23 LEU A 18 -2.019 -2.307 7.956 1.00 1.47 H new ATOM 240 N CYS A 19 -5.066 -3.783 3.449 1.00 0.34 N ATOM 241 CA CYS A 19 -6.160 -3.455 2.559 1.00 0.31 C ATOM 242 C CYS A 19 -6.672 -4.790 2.032 1.00 0.44 C ATOM 243 O CYS A 19 -5.979 -5.809 2.117 1.00 0.63 O ATOM 244 CB CYS A 19 -5.683 -2.615 1.374 1.00 0.21 C ATOM 245 SG CYS A 19 -4.822 -1.091 1.804 1.00 0.31 S ATOM 0 H CYS A 19 -4.143 -3.722 3.020 1.00 0.34 H new ATOM 0 HA CYS A 19 -6.921 -2.879 3.086 1.00 0.31 H new ATOM 0 HB2 CYS A 19 -5.021 -3.226 0.761 1.00 0.21 H new ATOM 0 HB3 CYS A 19 -6.546 -2.363 0.758 1.00 0.21 H new ATOM 250 N THR A 20 -7.874 -4.813 1.483 1.00 0.46 N ATOM 251 CA THR A 20 -8.418 -6.014 0.880 1.00 0.56 C ATOM 252 C THR A 20 -7.856 -6.200 -0.534 1.00 0.52 C ATOM 253 O THR A 20 -6.746 -6.709 -0.650 1.00 0.76 O ATOM 254 CB THR A 20 -9.939 -5.996 1.002 1.00 0.69 C ATOM 255 OG1 THR A 20 -10.271 -5.944 2.383 1.00 1.23 O ATOM 256 CG2 THR A 20 -10.532 -7.248 0.351 1.00 1.32 C ATOM 0 H THR A 20 -8.495 -4.005 1.443 1.00 0.46 H new ATOM 0 HA THR A 20 -8.100 -6.911 1.412 1.00 0.56 H new ATOM 0 HB THR A 20 -10.351 -5.126 0.490 1.00 0.69 H new ATOM 0 HG1 THR A 20 -11.246 -5.930 2.485 1.00 1.23 H new ATOM 0 HG21 THR A 20 -11.618 -7.226 0.443 1.00 1.32 H new ATOM 0 HG22 THR A 20 -10.258 -7.274 -0.704 1.00 1.32 H new ATOM 0 HG23 THR A 20 -10.143 -8.136 0.849 1.00 1.32 H new ATOM 264 N GLU A 21 -8.575 -5.799 -1.591 1.00 0.54 N ATOM 265 CA GLU A 21 -8.222 -6.008 -2.993 1.00 0.64 C ATOM 266 C GLU A 21 -9.408 -5.555 -3.844 1.00 0.80 C ATOM 267 O GLU A 21 -10.437 -6.232 -3.882 1.00 1.45 O ATOM 268 CB GLU A 21 -7.876 -7.478 -3.316 1.00 0.72 C ATOM 269 CG GLU A 21 -6.391 -7.627 -3.668 1.00 1.61 C ATOM 270 CD GLU A 21 -6.077 -8.972 -4.273 1.00 1.96 C ATOM 271 OE1 GLU A 21 -5.763 -9.910 -3.512 1.00 3.15 O ATOM 272 OE2 GLU A 21 -6.149 -9.051 -5.516 1.00 2.58 O ATOM 0 H GLU A 21 -9.457 -5.298 -1.482 1.00 0.54 H new ATOM 0 HA GLU A 21 -7.325 -5.429 -3.212 1.00 0.64 H new ATOM 0 HB2 GLU A 21 -8.116 -8.109 -2.460 1.00 0.72 H new ATOM 0 HB3 GLU A 21 -8.488 -7.825 -4.149 1.00 0.72 H new ATOM 0 HG2 GLU A 21 -6.105 -6.841 -4.367 1.00 1.61 H new ATOM 0 HG3 GLU A 21 -5.791 -7.487 -2.769 1.00 1.61 H new ATOM 279 N GLY A 22 -9.272 -4.413 -4.517 1.00 0.96 N ATOM 280 CA GLY A 22 -10.331 -3.833 -5.328 1.00 1.26 C ATOM 281 C GLY A 22 -10.600 -2.445 -4.796 1.00 1.54 C ATOM 282 O GLY A 22 -11.430 -2.293 -3.903 1.00 2.92 O ATOM 0 H GLY A 22 -8.413 -3.862 -4.512 1.00 0.96 H new ATOM 0 HA2 GLY A 22 -10.033 -3.791 -6.376 1.00 1.26 H new ATOM 0 HA3 GLY A 22 -11.232 -4.445 -5.277 1.00 1.26 H new ATOM 286 N GLU A 23 -9.798 -1.492 -5.267 1.00 1.05 N ATOM 287 CA GLU A 23 -9.678 -0.097 -4.855 1.00 0.99 C ATOM 288 C GLU A 23 -8.716 -0.042 -3.679 1.00 0.55 C ATOM 289 O GLU A 23 -7.774 0.752 -3.666 1.00 0.57 O ATOM 290 CB GLU A 23 -11.035 0.616 -4.639 1.00 1.34 C ATOM 291 CG GLU A 23 -11.542 0.809 -3.192 1.00 2.68 C ATOM 292 CD GLU A 23 -10.875 1.960 -2.451 1.00 3.95 C ATOM 293 OE1 GLU A 23 -10.660 3.008 -3.091 1.00 4.08 O ATOM 294 OE2 GLU A 23 -10.606 1.808 -1.241 1.00 5.46 O ATOM 0 H GLU A 23 -9.149 -1.701 -6.026 1.00 1.05 H new ATOM 0 HA GLU A 23 -9.258 0.495 -5.668 1.00 0.99 H new ATOM 0 HB2 GLU A 23 -10.970 1.601 -5.102 1.00 1.34 H new ATOM 0 HB3 GLU A 23 -11.795 0.056 -5.185 1.00 1.34 H new ATOM 0 HG2 GLU A 23 -12.618 0.980 -3.215 1.00 2.68 H new ATOM 0 HG3 GLU A 23 -11.377 -0.113 -2.634 1.00 2.68 H new ATOM 301 N ASP A 24 -8.948 -0.939 -2.720 1.00 0.34 N ATOM 302 CA ASP A 24 -8.432 -0.768 -1.382 1.00 0.39 C ATOM 303 C ASP A 24 -6.939 -0.864 -1.398 1.00 0.32 C ATOM 304 O ASP A 24 -6.231 0.079 -1.067 1.00 0.39 O ATOM 305 CB ASP A 24 -9.011 -1.819 -0.438 1.00 0.57 C ATOM 306 CG ASP A 24 -8.926 -1.433 1.018 1.00 0.80 C ATOM 307 OD1 ASP A 24 -8.839 -0.225 1.308 1.00 1.52 O ATOM 308 OD2 ASP A 24 -9.035 -2.370 1.835 1.00 2.12 O ATOM 0 H ASP A 24 -9.493 -1.790 -2.856 1.00 0.34 H new ATOM 0 HA ASP A 24 -8.728 0.217 -1.021 1.00 0.39 H new ATOM 0 HB2 ASP A 24 -10.055 -1.994 -0.699 1.00 0.57 H new ATOM 0 HB3 ASP A 24 -8.483 -2.761 -0.587 1.00 0.57 H new ATOM 313 N ARG A 25 -6.460 -2.027 -1.841 1.00 0.26 N ATOM 314 CA ARG A 25 -5.046 -2.140 -2.056 1.00 0.22 C ATOM 315 C ARG A 25 -4.644 -1.095 -3.057 1.00 0.22 C ATOM 316 O ARG A 25 -3.660 -0.427 -2.822 1.00 0.29 O ATOM 317 CB ARG A 25 -4.619 -3.495 -2.613 1.00 0.35 C ATOM 318 CG ARG A 25 -4.505 -4.483 -1.473 1.00 0.39 C ATOM 319 CD ARG A 25 -3.808 -5.748 -1.943 1.00 0.59 C ATOM 320 NE ARG A 25 -4.096 -6.834 -1.016 1.00 0.51 N ATOM 321 CZ ARG A 25 -3.683 -8.097 -1.159 1.00 0.66 C ATOM 322 NH1 ARG A 25 -2.912 -8.423 -2.201 1.00 0.87 N ATOM 323 NH2 ARG A 25 -4.050 -8.979 -0.235 1.00 0.85 N ATOM 0 H ARG A 25 -7.012 -2.860 -2.046 1.00 0.26 H new ATOM 0 HA ARG A 25 -4.564 -2.015 -1.086 1.00 0.22 H new ATOM 0 HB2 ARG A 25 -5.346 -3.847 -3.345 1.00 0.35 H new ATOM 0 HB3 ARG A 25 -3.664 -3.405 -3.130 1.00 0.35 H new ATOM 0 HG2 ARG A 25 -3.948 -4.037 -0.650 1.00 0.39 H new ATOM 0 HG3 ARG A 25 -5.497 -4.726 -1.092 1.00 0.39 H new ATOM 0 HD2 ARG A 25 -4.146 -6.012 -2.945 1.00 0.59 H new ATOM 0 HD3 ARG A 25 -2.732 -5.582 -2.003 1.00 0.59 H new ATOM 0 HE ARG A 25 -4.657 -6.613 -0.193 1.00 0.51 H new ATOM 0 HH11 ARG A 25 -2.643 -7.710 -2.879 1.00 0.87 H new ATOM 0 HH12 ARG A 25 -2.592 -9.385 -2.318 1.00 0.87 H new ATOM 0 HH21 ARG A 25 -4.629 -8.683 0.551 1.00 0.85 H new ATOM 0 HH22 ARG A 25 -3.753 -9.952 -0.312 1.00 0.85 H new ATOM 337 N THR A 26 -5.347 -1.003 -4.184 1.00 0.30 N ATOM 338 CA THR A 26 -4.873 -0.239 -5.313 1.00 0.31 C ATOM 339 C THR A 26 -4.265 1.098 -4.889 1.00 0.25 C ATOM 340 O THR A 26 -3.131 1.361 -5.268 1.00 0.26 O ATOM 341 CB THR A 26 -5.988 -0.096 -6.350 1.00 0.41 C ATOM 342 OG1 THR A 26 -6.643 -1.350 -6.501 1.00 0.58 O ATOM 343 CG2 THR A 26 -5.371 0.347 -7.679 1.00 0.58 C ATOM 0 H THR A 26 -6.250 -1.454 -4.330 1.00 0.30 H new ATOM 0 HA THR A 26 -4.055 -0.783 -5.786 1.00 0.31 H new ATOM 0 HB THR A 26 -6.717 0.648 -6.028 1.00 0.41 H new ATOM 0 HG1 THR A 26 -7.361 -1.267 -7.163 1.00 0.58 H new ATOM 0 HG21 THR A 26 -6.156 0.453 -8.427 1.00 0.58 H new ATOM 0 HG22 THR A 26 -4.866 1.304 -7.545 1.00 0.58 H new ATOM 0 HG23 THR A 26 -4.650 -0.400 -8.012 1.00 0.58 H new ATOM 351 N GLY A 27 -4.940 1.903 -4.068 1.00 0.35 N ATOM 352 CA GLY A 27 -4.332 3.166 -3.668 1.00 0.46 C ATOM 353 C GLY A 27 -3.028 2.955 -2.885 1.00 0.50 C ATOM 354 O GLY A 27 -1.973 3.474 -3.265 1.00 0.74 O ATOM 0 H GLY A 27 -5.866 1.714 -3.683 1.00 0.35 H new ATOM 0 HA2 GLY A 27 -4.129 3.767 -4.554 1.00 0.46 H new ATOM 0 HA3 GLY A 27 -5.036 3.729 -3.055 1.00 0.46 H new ATOM 358 N CYS A 28 -3.101 2.181 -1.805 1.00 0.43 N ATOM 359 CA CYS A 28 -2.006 1.875 -0.888 1.00 0.46 C ATOM 360 C CYS A 28 -0.798 1.326 -1.651 1.00 0.47 C ATOM 361 O CYS A 28 0.333 1.802 -1.544 1.00 0.55 O ATOM 362 CB CYS A 28 -2.556 0.856 0.124 1.00 0.40 C ATOM 363 SG CYS A 28 -1.503 0.334 1.492 1.00 0.61 S ATOM 0 H CYS A 28 -3.972 1.726 -1.531 1.00 0.43 H new ATOM 0 HA CYS A 28 -1.656 2.769 -0.372 1.00 0.46 H new ATOM 0 HB2 CYS A 28 -3.468 1.274 0.550 1.00 0.40 H new ATOM 0 HB3 CYS A 28 -2.844 -0.037 -0.430 1.00 0.40 H new ATOM 368 N TYR A 29 -1.063 0.296 -2.442 1.00 0.43 N ATOM 369 CA TYR A 29 -0.110 -0.468 -3.211 1.00 0.39 C ATOM 370 C TYR A 29 0.514 0.475 -4.231 1.00 0.39 C ATOM 371 O TYR A 29 1.726 0.665 -4.221 1.00 0.40 O ATOM 372 CB TYR A 29 -0.828 -1.657 -3.880 1.00 0.45 C ATOM 373 CG TYR A 29 -0.099 -2.970 -3.735 1.00 0.47 C ATOM 374 CD1 TYR A 29 0.927 -3.311 -4.627 1.00 0.62 C ATOM 375 CD2 TYR A 29 -0.388 -3.805 -2.639 1.00 0.58 C ATOM 376 CE1 TYR A 29 1.677 -4.474 -4.406 1.00 0.79 C ATOM 377 CE2 TYR A 29 0.381 -4.957 -2.405 1.00 0.61 C ATOM 378 CZ TYR A 29 1.436 -5.273 -3.276 1.00 0.75 C ATOM 379 OH TYR A 29 2.342 -6.234 -2.944 1.00 1.28 O ATOM 0 H TYR A 29 -2.016 -0.045 -2.567 1.00 0.43 H new ATOM 0 HA TYR A 29 0.678 -0.883 -2.583 1.00 0.39 H new ATOM 0 HB2 TYR A 29 -1.824 -1.756 -3.450 1.00 0.45 H new ATOM 0 HB3 TYR A 29 -0.959 -1.440 -4.940 1.00 0.45 H new ATOM 0 HD1 TYR A 29 1.138 -2.682 -5.479 1.00 0.62 H new ATOM 0 HD2 TYR A 29 -1.204 -3.559 -1.976 1.00 0.58 H new ATOM 0 HE1 TYR A 29 2.446 -4.758 -5.109 1.00 0.79 H new ATOM 0 HE2 TYR A 29 0.162 -5.595 -1.561 1.00 0.61 H new ATOM 0 HH TYR A 29 3.236 -5.955 -3.234 1.00 1.28 H new ATOM 389 N MET A 30 -0.307 1.083 -5.097 1.00 0.44 N ATOM 390 CA MET A 30 0.169 1.986 -6.134 1.00 0.51 C ATOM 391 C MET A 30 1.057 3.075 -5.536 1.00 0.48 C ATOM 392 O MET A 30 2.041 3.471 -6.159 1.00 0.50 O ATOM 393 CB MET A 30 -0.980 2.606 -6.937 1.00 0.59 C ATOM 394 CG MET A 30 -1.602 1.621 -7.939 1.00 0.67 C ATOM 395 SD MET A 30 -2.664 2.411 -9.170 1.00 1.55 S ATOM 396 CE MET A 30 -2.944 1.022 -10.282 1.00 3.00 C ATOM 0 H MET A 30 -1.319 0.958 -5.092 1.00 0.44 H new ATOM 0 HA MET A 30 0.762 1.391 -6.829 1.00 0.51 H new ATOM 0 HB2 MET A 30 -1.751 2.955 -6.250 1.00 0.59 H new ATOM 0 HB3 MET A 30 -0.612 3.480 -7.474 1.00 0.59 H new ATOM 0 HG2 MET A 30 -0.803 1.085 -8.452 1.00 0.67 H new ATOM 0 HG3 MET A 30 -2.184 0.879 -7.392 1.00 0.67 H new ATOM 0 HE1 MET A 30 -3.813 1.226 -10.907 1.00 3.00 H new ATOM 0 HE2 MET A 30 -2.067 0.879 -10.914 1.00 3.00 H new ATOM 0 HE3 MET A 30 -3.121 0.119 -9.698 1.00 3.00 H new ATOM 406 N TYR A 31 0.722 3.572 -4.346 1.00 0.45 N ATOM 407 CA TYR A 31 1.558 4.557 -3.690 1.00 0.43 C ATOM 408 C TYR A 31 2.969 4.017 -3.497 1.00 0.34 C ATOM 409 O TYR A 31 3.884 4.498 -4.159 1.00 0.41 O ATOM 410 CB TYR A 31 0.937 5.011 -2.370 1.00 0.44 C ATOM 411 CG TYR A 31 1.687 6.156 -1.732 1.00 0.54 C ATOM 412 CD1 TYR A 31 1.291 7.477 -2.014 1.00 0.84 C ATOM 413 CD2 TYR A 31 2.672 5.918 -0.750 1.00 0.53 C ATOM 414 CE1 TYR A 31 1.864 8.549 -1.311 1.00 1.07 C ATOM 415 CE2 TYR A 31 3.243 6.994 -0.046 1.00 0.81 C ATOM 416 CZ TYR A 31 2.817 8.308 -0.310 1.00 1.05 C ATOM 417 OH TYR A 31 3.389 9.375 0.312 1.00 1.41 O ATOM 0 H TYR A 31 -0.115 3.308 -3.827 1.00 0.45 H new ATOM 0 HA TYR A 31 1.626 5.436 -4.331 1.00 0.43 H new ATOM 0 HB2 TYR A 31 -0.096 5.312 -2.545 1.00 0.44 H new ATOM 0 HB3 TYR A 31 0.911 4.169 -1.678 1.00 0.44 H new ATOM 0 HD1 TYR A 31 0.545 7.666 -2.772 1.00 0.84 H new ATOM 0 HD2 TYR A 31 2.988 4.907 -0.538 1.00 0.53 H new ATOM 0 HE1 TYR A 31 1.570 9.562 -1.542 1.00 1.07 H new ATOM 0 HE2 TYR A 31 4.007 6.811 0.695 1.00 0.81 H new ATOM 0 HH TYR A 31 4.029 9.058 0.983 1.00 1.41 H new ATOM 427 N ILE A 32 3.168 3.029 -2.622 1.00 0.26 N ATOM 428 CA ILE A 32 4.489 2.437 -2.391 1.00 0.22 C ATOM 429 C ILE A 32 5.165 2.160 -3.726 1.00 0.22 C ATOM 430 O ILE A 32 6.309 2.545 -3.961 1.00 0.24 O ATOM 431 CB ILE A 32 4.337 1.127 -1.608 1.00 0.27 C ATOM 432 CG1 ILE A 32 4.016 1.445 -0.151 1.00 0.60 C ATOM 433 CG2 ILE A 32 5.606 0.259 -1.618 1.00 0.44 C ATOM 434 CD1 ILE A 32 3.180 0.311 0.414 1.00 0.32 C ATOM 0 H ILE A 32 2.425 2.619 -2.057 1.00 0.26 H new ATOM 0 HA ILE A 32 5.100 3.132 -1.815 1.00 0.22 H new ATOM 0 HB ILE A 32 3.538 0.570 -2.098 1.00 0.27 H new ATOM 0 HG12 ILE A 32 4.935 1.561 0.423 1.00 0.60 H new ATOM 0 HG13 ILE A 32 3.474 2.388 -0.079 1.00 0.60 H new ATOM 0 HG21 ILE A 32 5.428 -0.652 -1.046 1.00 0.44 H new ATOM 0 HG22 ILE A 32 5.860 -0.002 -2.645 1.00 0.44 H new ATOM 0 HG23 ILE A 32 6.430 0.814 -1.170 1.00 0.44 H new ATOM 0 HD11 ILE A 32 2.940 0.520 1.456 1.00 0.32 H new ATOM 0 HD12 ILE A 32 2.258 0.218 -0.159 1.00 0.32 H new ATOM 0 HD13 ILE A 32 3.741 -0.621 0.351 1.00 0.32 H new ATOM 446 N TYR A 33 4.405 1.523 -4.602 1.00 0.27 N ATOM 447 CA TYR A 33 4.824 1.023 -5.885 1.00 0.34 C ATOM 448 C TYR A 33 5.398 2.124 -6.776 1.00 0.41 C ATOM 449 O TYR A 33 6.117 1.804 -7.719 1.00 0.55 O ATOM 450 CB TYR A 33 3.605 0.376 -6.524 1.00 0.36 C ATOM 451 CG TYR A 33 3.873 -0.346 -7.821 1.00 0.48 C ATOM 452 CD1 TYR A 33 4.576 -1.562 -7.760 1.00 0.86 C ATOM 453 CD2 TYR A 33 3.263 0.057 -9.024 1.00 0.77 C ATOM 454 CE1 TYR A 33 4.590 -2.416 -8.868 1.00 1.13 C ATOM 455 CE2 TYR A 33 3.276 -0.808 -10.133 1.00 1.00 C ATOM 456 CZ TYR A 33 3.881 -2.071 -10.027 1.00 1.09 C ATOM 457 OH TYR A 33 3.766 -3.002 -11.014 1.00 1.60 O ATOM 0 H TYR A 33 3.420 1.334 -4.417 1.00 0.27 H new ATOM 0 HA TYR A 33 5.630 0.301 -5.759 1.00 0.34 H new ATOM 0 HB2 TYR A 33 3.174 -0.330 -5.815 1.00 0.36 H new ATOM 0 HB3 TYR A 33 2.855 1.147 -6.703 1.00 0.36 H new ATOM 0 HD1 TYR A 33 5.104 -1.836 -6.859 1.00 0.86 H new ATOM 0 HD2 TYR A 33 2.788 1.024 -9.095 1.00 0.77 H new ATOM 0 HE1 TYR A 33 5.147 -3.341 -8.830 1.00 1.13 H new ATOM 0 HE2 TYR A 33 2.822 -0.502 -11.064 1.00 1.00 H new ATOM 0 HH TYR A 33 3.249 -2.628 -11.758 1.00 1.60 H new ATOM 467 N SER A 34 5.080 3.396 -6.521 1.00 0.42 N ATOM 468 CA SER A 34 5.700 4.525 -7.197 1.00 0.56 C ATOM 469 C SER A 34 6.534 5.399 -6.252 1.00 0.49 C ATOM 470 O SER A 34 7.293 6.245 -6.714 1.00 0.80 O ATOM 471 CB SER A 34 4.594 5.361 -7.829 1.00 0.76 C ATOM 472 OG SER A 34 3.813 4.565 -8.709 1.00 1.18 O ATOM 0 H SER A 34 4.378 3.667 -5.832 1.00 0.42 H new ATOM 0 HA SER A 34 6.387 4.138 -7.949 1.00 0.56 H new ATOM 0 HB2 SER A 34 3.959 5.784 -7.050 1.00 0.76 H new ATOM 0 HB3 SER A 34 5.029 6.198 -8.375 1.00 0.76 H new ATOM 0 HG SER A 34 3.128 4.087 -8.197 1.00 1.18 H new ATOM 478 N ASN A 35 6.360 5.285 -4.937 1.00 0.40 N ATOM 479 CA ASN A 35 6.951 6.217 -3.970 1.00 0.54 C ATOM 480 C ASN A 35 8.275 5.698 -3.434 1.00 0.61 C ATOM 481 O ASN A 35 9.142 6.494 -3.068 1.00 0.94 O ATOM 482 CB ASN A 35 6.015 6.481 -2.779 1.00 0.51 C ATOM 483 CG ASN A 35 4.967 7.533 -3.109 1.00 0.72 C ATOM 484 OD1 ASN A 35 4.958 8.626 -2.545 1.00 1.06 O ATOM 485 ND2 ASN A 35 4.081 7.221 -4.040 1.00 0.65 N ATOM 0 H ASN A 35 5.805 4.544 -4.508 1.00 0.40 H new ATOM 0 HA ASN A 35 7.113 7.149 -4.512 1.00 0.54 H new ATOM 0 HB2 ASN A 35 5.521 5.553 -2.492 1.00 0.51 H new ATOM 0 HB3 ASN A 35 6.602 6.809 -1.921 1.00 0.51 H new ATOM 0 HD21 ASN A 35 3.364 7.895 -4.308 1.00 0.65 H new ATOM 0 HD22 ASN A 35 4.114 6.306 -4.490 1.00 0.65 H new ATOM 492 N CYS A 36 8.391 4.380 -3.292 1.00 0.47 N ATOM 493 CA CYS A 36 9.427 3.714 -2.520 1.00 0.60 C ATOM 494 C CYS A 36 10.448 3.097 -3.458 1.00 0.66 C ATOM 495 O CYS A 36 10.124 2.804 -4.606 1.00 0.72 O ATOM 496 CB CYS A 36 8.788 2.592 -1.697 1.00 0.57 C ATOM 497 SG CYS A 36 7.842 3.153 -0.272 1.00 1.95 S ATOM 0 H CYS A 36 7.741 3.726 -3.729 1.00 0.47 H new ATOM 0 HA CYS A 36 9.914 4.440 -1.868 1.00 0.60 H new ATOM 0 HB2 CYS A 36 8.132 2.011 -2.346 1.00 0.57 H new ATOM 0 HB3 CYS A 36 9.573 1.919 -1.353 1.00 0.57 H new ATOM 502 N PRO A 37 11.678 2.842 -2.999 1.00 0.71 N ATOM 503 CA PRO A 37 12.587 1.975 -3.723 1.00 0.73 C ATOM 504 C PRO A 37 11.957 0.575 -3.847 1.00 0.77 C ATOM 505 O PRO A 37 11.134 0.199 -3.009 1.00 0.90 O ATOM 506 CB PRO A 37 13.879 1.970 -2.901 1.00 0.89 C ATOM 507 CG PRO A 37 13.417 2.307 -1.483 1.00 0.90 C ATOM 508 CD PRO A 37 12.219 3.227 -1.708 1.00 0.79 C ATOM 0 HA PRO A 37 12.792 2.309 -4.740 1.00 0.73 H new ATOM 0 HB2 PRO A 37 14.373 0.999 -2.940 1.00 0.89 H new ATOM 0 HB3 PRO A 37 14.592 2.705 -3.274 1.00 0.89 H new ATOM 0 HG2 PRO A 37 13.137 1.411 -0.929 1.00 0.90 H new ATOM 0 HG3 PRO A 37 14.202 2.803 -0.912 1.00 0.90 H new ATOM 0 HD2 PRO A 37 11.477 3.107 -0.919 1.00 0.79 H new ATOM 0 HD3 PRO A 37 12.521 4.274 -1.705 1.00 0.79 H new ATOM 516 N PRO A 38 12.307 -0.216 -4.871 1.00 0.84 N ATOM 517 CA PRO A 38 13.201 0.124 -5.968 1.00 0.92 C ATOM 518 C PRO A 38 12.442 0.833 -7.102 1.00 0.96 C ATOM 519 O PRO A 38 12.790 0.665 -8.269 1.00 1.09 O ATOM 520 CB PRO A 38 13.737 -1.236 -6.432 1.00 1.08 C ATOM 521 CG PRO A 38 12.529 -2.153 -6.239 1.00 1.11 C ATOM 522 CD PRO A 38 11.893 -1.609 -4.960 1.00 0.99 C ATOM 0 HA PRO A 38 13.992 0.812 -5.669 1.00 0.92 H new ATOM 0 HB2 PRO A 38 14.064 -1.210 -7.471 1.00 1.08 H new ATOM 0 HB3 PRO A 38 14.591 -1.560 -5.837 1.00 1.08 H new ATOM 0 HG2 PRO A 38 11.843 -2.103 -7.085 1.00 1.11 H new ATOM 0 HG3 PRO A 38 12.826 -3.196 -6.131 1.00 1.11 H new ATOM 0 HD2 PRO A 38 10.807 -1.692 -4.998 1.00 0.99 H new ATOM 0 HD3 PRO A 38 12.226 -2.172 -4.088 1.00 0.99 H new ATOM 530 N TYR A 39 11.385 1.589 -6.805 1.00 1.19 N ATOM 531 CA TYR A 39 10.572 2.258 -7.800 1.00 1.45 C ATOM 532 C TYR A 39 11.047 3.712 -7.862 1.00 1.64 C ATOM 533 O TYR A 39 12.144 3.957 -8.367 1.00 2.32 O ATOM 534 CB TYR A 39 9.094 2.027 -7.443 1.00 1.44 C ATOM 535 CG TYR A 39 8.780 0.588 -7.070 1.00 1.42 C ATOM 536 CD1 TYR A 39 8.985 -0.421 -8.020 1.00 1.80 C ATOM 537 CD2 TYR A 39 8.312 0.252 -5.785 1.00 1.21 C ATOM 538 CE1 TYR A 39 8.630 -1.746 -7.729 1.00 1.95 C ATOM 539 CE2 TYR A 39 7.940 -1.075 -5.498 1.00 1.38 C ATOM 540 CZ TYR A 39 8.055 -2.060 -6.491 1.00 1.75 C ATOM 541 OH TYR A 39 7.672 -3.346 -6.263 1.00 2.06 O ATOM 0 H TYR A 39 11.071 1.751 -5.848 1.00 1.19 H new ATOM 0 HA TYR A 39 10.675 1.869 -8.813 1.00 1.45 H new ATOM 0 HB2 TYR A 39 8.823 2.677 -6.611 1.00 1.44 H new ATOM 0 HB3 TYR A 39 8.474 2.318 -8.291 1.00 1.44 H new ATOM 0 HD1 TYR A 39 9.418 -0.178 -8.979 1.00 1.80 H new ATOM 0 HD2 TYR A 39 8.239 1.011 -5.021 1.00 1.21 H new ATOM 0 HE1 TYR A 39 8.800 -2.524 -8.459 1.00 1.95 H new ATOM 0 HE2 TYR A 39 7.568 -1.334 -4.518 1.00 1.38 H new ATOM 0 HH TYR A 39 7.046 -3.372 -5.510 1.00 2.06 H new ATOM 551 N VAL A 40 10.299 4.627 -7.251 1.00 1.50 N ATOM 552 CA VAL A 40 10.562 6.051 -7.183 1.00 1.69 C ATOM 553 C VAL A 40 10.482 6.685 -8.576 1.00 2.73 C ATOM 554 O VAL A 40 9.612 7.515 -8.814 1.00 3.89 O ATOM 555 CB VAL A 40 11.857 6.370 -6.427 1.00 1.64 C ATOM 556 CG1 VAL A 40 11.852 7.846 -6.037 1.00 2.61 C ATOM 557 CG2 VAL A 40 12.035 5.534 -5.155 1.00 2.29 C ATOM 558 OXT VAL A 40 11.369 6.500 -9.405 1.00 3.26 O ATOM 0 H VAL A 40 9.441 4.372 -6.762 1.00 1.50 H new ATOM 0 HA VAL A 40 9.776 6.515 -6.588 1.00 1.69 H new ATOM 0 HB VAL A 40 12.683 6.129 -7.096 1.00 1.64 H new ATOM 0 HG11 VAL A 40 12.769 8.083 -5.498 1.00 2.61 H new ATOM 0 HG12 VAL A 40 11.790 8.460 -6.936 1.00 2.61 H new ATOM 0 HG13 VAL A 40 10.993 8.051 -5.398 1.00 2.61 H new ATOM 0 HG21 VAL A 40 12.970 5.808 -4.667 1.00 2.29 H new ATOM 0 HG22 VAL A 40 11.203 5.722 -4.476 1.00 2.29 H new ATOM 0 HG23 VAL A 40 12.058 4.476 -5.415 1.00 2.29 H new TER 568 VAL A 40