USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=10 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+ -151:sc= 0.745 (180deg=0.267) USER MOD Single : A 5 GLN : amide:sc= -0.0152 X(o=-0.015,f=0) USER MOD Single : A 9 GLN : amide:sc= 0.446 X(o=0.45,f=-0.014) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= -0.0254 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -170:sc= 0.54 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) 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 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0.839 K(o=0.84,f=-0.053) USER MOD Single : A 39 TYR OH : rot -132:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -9.765 2.494 5.761 1.00 4.11 N ATOM 2 CA ASP A 1 -8.752 3.308 6.442 1.00 2.36 C ATOM 3 C ASP A 1 -7.513 2.456 6.663 1.00 2.18 C ATOM 4 O ASP A 1 -7.483 1.297 6.249 1.00 3.67 O ATOM 5 CB ASP A 1 -9.246 3.834 7.793 1.00 2.42 C ATOM 6 CG ASP A 1 -9.412 2.681 8.746 1.00 3.66 C ATOM 7 OD1 ASP A 1 -10.208 1.787 8.392 1.00 4.70 O ATOM 8 OD2 ASP A 1 -8.700 2.659 9.771 1.00 4.37 O ATOM 0 H1 ASP A 1 -10.372 3.108 5.181 1.00 4.11 H new ATOM 0 H2 ASP A 1 -9.296 1.795 5.150 1.00 4.11 H new ATOM 0 H3 ASP A 1 -10.347 2.001 6.468 1.00 4.11 H new ATOM 0 HA ASP A 1 -8.531 4.170 5.813 1.00 2.36 H new ATOM 0 HB2 ASP A 1 -8.536 4.555 8.197 1.00 2.42 H new ATOM 0 HB3 ASP A 1 -10.194 4.357 7.668 1.00 2.42 H new ATOM 15 N ALA A 2 -6.490 3.048 7.281 1.00 0.95 N ATOM 16 CA ALA A 2 -5.178 2.497 7.597 1.00 0.86 C ATOM 17 C ALA A 2 -4.339 2.140 6.383 1.00 0.63 C ATOM 18 O ALA A 2 -3.124 2.143 6.474 1.00 0.57 O ATOM 19 CB ALA A 2 -5.273 1.306 8.529 1.00 1.16 C ATOM 0 H ALA A 2 -6.570 4.013 7.601 1.00 0.95 H new ATOM 0 HA ALA A 2 -4.659 3.310 8.105 1.00 0.86 H new ATOM 0 HB1 ALA A 2 -4.273 0.927 8.738 1.00 1.16 H new ATOM 0 HB2 ALA A 2 -5.748 1.611 9.462 1.00 1.16 H new ATOM 0 HB3 ALA A 2 -5.867 0.522 8.059 1.00 1.16 H new ATOM 25 N CYS A 3 -4.955 1.838 5.252 1.00 0.64 N ATOM 26 CA CYS A 3 -4.290 1.579 3.987 1.00 0.61 C ATOM 27 C CYS A 3 -3.166 2.591 3.757 1.00 0.59 C ATOM 28 O CYS A 3 -1.995 2.235 3.695 1.00 0.53 O ATOM 29 CB CYS A 3 -5.337 1.640 2.871 1.00 0.75 C ATOM 30 SG CYS A 3 -6.238 0.097 2.642 1.00 0.78 S ATOM 0 H CYS A 3 -5.970 1.764 5.188 1.00 0.64 H new ATOM 0 HA CYS A 3 -3.832 0.590 3.996 1.00 0.61 H new ATOM 0 HB2 CYS A 3 -6.047 2.436 3.094 1.00 0.75 H new ATOM 0 HB3 CYS A 3 -4.844 1.905 1.936 1.00 0.75 H new ATOM 35 N GLU A 4 -3.495 3.878 3.695 1.00 0.71 N ATOM 36 CA GLU A 4 -2.485 4.913 3.512 1.00 0.75 C ATOM 37 C GLU A 4 -1.430 4.851 4.631 1.00 0.58 C ATOM 38 O GLU A 4 -0.248 5.045 4.378 1.00 0.62 O ATOM 39 CB GLU A 4 -3.146 6.295 3.403 1.00 0.97 C ATOM 40 CG GLU A 4 -3.995 6.443 2.121 1.00 1.80 C ATOM 41 CD GLU A 4 -3.298 7.311 1.092 1.00 2.97 C ATOM 42 OE1 GLU A 4 -2.336 6.835 0.453 1.00 4.15 O ATOM 43 OE2 GLU A 4 -3.706 8.483 0.960 1.00 3.66 O ATOM 0 H GLU A 4 -4.450 4.227 3.769 1.00 0.71 H new ATOM 0 HA GLU A 4 -1.960 4.734 2.574 1.00 0.75 H new ATOM 0 HB2 GLU A 4 -3.778 6.462 4.275 1.00 0.97 H new ATOM 0 HB3 GLU A 4 -2.375 7.065 3.416 1.00 0.97 H new ATOM 0 HG2 GLU A 4 -4.190 5.458 1.696 1.00 1.80 H new ATOM 0 HG3 GLU A 4 -4.962 6.879 2.372 1.00 1.80 H new ATOM 50 N GLN A 5 -1.828 4.586 5.876 1.00 0.52 N ATOM 51 CA GLN A 5 -0.898 4.482 6.998 1.00 0.50 C ATOM 52 C GLN A 5 0.096 3.338 6.772 1.00 0.44 C ATOM 53 O GLN A 5 1.291 3.500 7.004 1.00 0.49 O ATOM 54 CB GLN A 5 -1.699 4.284 8.301 1.00 0.61 C ATOM 55 CG GLN A 5 -0.885 4.456 9.591 1.00 1.48 C ATOM 56 CD GLN A 5 -1.486 3.662 10.752 1.00 2.15 C ATOM 57 OE1 GLN A 5 -0.762 2.996 11.488 1.00 3.46 O ATOM 58 NE2 GLN A 5 -2.801 3.671 10.930 1.00 2.92 N ATOM 0 H GLN A 5 -2.804 4.438 6.133 1.00 0.52 H new ATOM 0 HA GLN A 5 -0.318 5.401 7.079 1.00 0.50 H new ATOM 0 HB2 GLN A 5 -2.527 4.993 8.313 1.00 0.61 H new ATOM 0 HB3 GLN A 5 -2.135 3.285 8.294 1.00 0.61 H new ATOM 0 HG2 GLN A 5 0.141 4.129 9.420 1.00 1.48 H new ATOM 0 HG3 GLN A 5 -0.843 5.512 9.856 1.00 1.48 H new ATOM 0 HE21 GLN A 5 -3.395 4.227 10.315 1.00 2.92 H new ATOM 0 HE22 GLN A 5 -3.218 3.122 11.682 1.00 2.92 H new ATOM 67 N ALA A 6 -0.386 2.188 6.305 1.00 0.42 N ATOM 68 CA ALA A 6 0.461 1.073 5.932 1.00 0.45 C ATOM 69 C ALA A 6 1.446 1.552 4.875 1.00 0.41 C ATOM 70 O ALA A 6 2.659 1.382 4.996 1.00 0.47 O ATOM 71 CB ALA A 6 -0.422 -0.066 5.410 1.00 0.55 C ATOM 0 H ALA A 6 -1.382 2.009 6.177 1.00 0.42 H new ATOM 0 HA ALA A 6 1.025 0.698 6.786 1.00 0.45 H new ATOM 0 HB1 ALA A 6 0.205 -0.911 5.126 1.00 0.55 H new ATOM 0 HB2 ALA A 6 -1.116 -0.375 6.191 1.00 0.55 H new ATOM 0 HB3 ALA A 6 -0.983 0.278 4.541 1.00 0.55 H new ATOM 77 N ALA A 7 0.913 2.176 3.829 1.00 0.38 N ATOM 78 CA ALA A 7 1.726 2.607 2.715 1.00 0.43 C ATOM 79 C ALA A 7 2.767 3.658 3.094 1.00 0.48 C ATOM 80 O ALA A 7 3.862 3.653 2.534 1.00 0.51 O ATOM 81 CB ALA A 7 0.851 2.952 1.515 1.00 0.46 C ATOM 0 H ALA A 7 -0.080 2.391 3.737 1.00 0.38 H new ATOM 0 HA ALA A 7 2.345 1.768 2.399 1.00 0.43 H new ATOM 0 HB1 ALA A 7 1.481 3.274 0.686 1.00 0.46 H new ATOM 0 HB2 ALA A 7 0.280 2.073 1.216 1.00 0.46 H new ATOM 0 HB3 ALA A 7 0.165 3.756 1.784 1.00 0.46 H new ATOM 87 N ILE A 8 2.481 4.488 4.093 1.00 0.56 N ATOM 88 CA ILE A 8 3.450 5.417 4.665 1.00 0.64 C ATOM 89 C ILE A 8 4.748 4.696 5.041 1.00 0.63 C ATOM 90 O ILE A 8 5.841 5.220 4.813 1.00 0.68 O ATOM 91 CB ILE A 8 2.790 6.177 5.840 1.00 0.75 C ATOM 92 CG1 ILE A 8 2.535 7.656 5.540 1.00 0.89 C ATOM 93 CG2 ILE A 8 3.562 6.138 7.154 1.00 0.83 C ATOM 94 CD1 ILE A 8 1.746 7.831 4.253 1.00 1.23 C ATOM 0 H ILE A 8 1.562 4.535 4.532 1.00 0.56 H new ATOM 0 HA ILE A 8 3.744 6.161 3.925 1.00 0.64 H new ATOM 0 HB ILE A 8 1.855 5.629 5.954 1.00 0.75 H new ATOM 0 HG12 ILE A 8 1.989 8.108 6.368 1.00 0.89 H new ATOM 0 HG13 ILE A 8 3.486 8.182 5.460 1.00 0.89 H new ATOM 0 HG21 ILE A 8 3.017 6.699 7.913 1.00 0.83 H new ATOM 0 HG22 ILE A 8 3.675 5.104 7.479 1.00 0.83 H new ATOM 0 HG23 ILE A 8 4.546 6.583 7.011 1.00 0.83 H new ATOM 0 HD11 ILE A 8 1.582 8.893 4.068 1.00 1.23 H new ATOM 0 HD12 ILE A 8 2.305 7.401 3.422 1.00 1.23 H new ATOM 0 HD13 ILE A 8 0.785 7.325 4.344 1.00 1.23 H new ATOM 106 N GLN A 9 4.657 3.493 5.612 1.00 0.65 N ATOM 107 CA GLN A 9 5.850 2.795 6.078 1.00 0.70 C ATOM 108 C GLN A 9 6.612 2.160 4.898 1.00 0.64 C ATOM 109 O GLN A 9 7.683 1.587 5.091 1.00 0.80 O ATOM 110 CB GLN A 9 5.471 1.784 7.163 1.00 0.79 C ATOM 111 CG GLN A 9 6.695 1.316 7.974 1.00 0.91 C ATOM 112 CD GLN A 9 6.982 -0.175 7.868 1.00 2.26 C ATOM 113 OE1 GLN A 9 6.455 -0.980 8.639 1.00 3.12 O ATOM 114 NE2 GLN A 9 7.830 -0.565 6.928 1.00 3.66 N ATOM 0 H GLN A 9 3.782 2.990 5.760 1.00 0.65 H new ATOM 0 HA GLN A 9 6.537 3.510 6.531 1.00 0.70 H new ATOM 0 HB2 GLN A 9 4.741 2.233 7.836 1.00 0.79 H new ATOM 0 HB3 GLN A 9 4.991 0.921 6.702 1.00 0.79 H new ATOM 0 HG2 GLN A 9 7.572 1.868 7.637 1.00 0.91 H new ATOM 0 HG3 GLN A 9 6.541 1.571 9.022 1.00 0.91 H new ATOM 0 HE21 GLN A 9 8.251 0.123 6.304 1.00 3.66 H new ATOM 0 HE22 GLN A 9 8.062 -1.553 6.828 1.00 3.66 H new ATOM 123 N CYS A 10 6.079 2.252 3.675 1.00 0.50 N ATOM 124 CA CYS A 10 6.739 1.887 2.430 1.00 0.47 C ATOM 125 C CYS A 10 6.744 0.365 2.257 1.00 0.54 C ATOM 126 O CYS A 10 7.754 -0.234 1.882 1.00 0.87 O ATOM 127 CB CYS A 10 8.117 2.568 2.239 1.00 0.69 C ATOM 128 SG CYS A 10 8.169 3.823 0.935 1.00 0.98 S ATOM 0 H CYS A 10 5.132 2.600 3.526 1.00 0.50 H new ATOM 0 HA CYS A 10 6.153 2.291 1.605 1.00 0.47 H new ATOM 0 HB2 CYS A 10 8.412 3.030 3.181 1.00 0.69 H new ATOM 0 HB3 CYS A 10 8.858 1.801 2.015 1.00 0.69 H new ATOM 133 N VAL A 11 5.606 -0.288 2.525 1.00 0.41 N ATOM 134 CA VAL A 11 5.479 -1.736 2.589 1.00 0.49 C ATOM 135 C VAL A 11 4.244 -2.211 1.818 1.00 0.48 C ATOM 136 O VAL A 11 3.124 -2.081 2.314 1.00 0.41 O ATOM 137 CB VAL A 11 5.461 -2.248 4.033 1.00 0.46 C ATOM 138 CG1 VAL A 11 6.722 -3.044 4.383 1.00 0.58 C ATOM 139 CG2 VAL A 11 5.302 -1.125 5.030 1.00 0.50 C ATOM 0 H VAL A 11 4.728 0.197 2.707 1.00 0.41 H new ATOM 0 HA VAL A 11 6.362 -2.160 2.112 1.00 0.49 H new ATOM 0 HB VAL A 11 4.597 -2.909 4.097 1.00 0.46 H new ATOM 0 HG11 VAL A 11 6.662 -3.385 5.416 1.00 0.58 H new ATOM 0 HG12 VAL A 11 6.804 -3.906 3.721 1.00 0.58 H new ATOM 0 HG13 VAL A 11 7.599 -2.408 4.261 1.00 0.58 H new ATOM 0 HG21 VAL A 11 5.294 -1.534 6.040 1.00 0.50 H new ATOM 0 HG22 VAL A 11 6.133 -0.427 4.927 1.00 0.50 H new ATOM 0 HG23 VAL A 11 4.364 -0.603 4.843 1.00 0.50 H new ATOM 149 N GLU A 12 4.440 -2.829 0.649 1.00 0.59 N ATOM 150 CA GLU A 12 3.363 -3.529 -0.045 1.00 0.64 C ATOM 151 C GLU A 12 2.740 -4.537 0.914 1.00 0.49 C ATOM 152 O GLU A 12 1.528 -4.705 0.955 1.00 0.60 O ATOM 153 CB GLU A 12 3.876 -4.241 -1.308 1.00 0.82 C ATOM 154 CG GLU A 12 4.185 -3.300 -2.481 1.00 0.72 C ATOM 155 CD GLU A 12 4.830 -4.065 -3.613 1.00 0.81 C ATOM 156 OE1 GLU A 12 6.045 -4.339 -3.502 1.00 1.46 O ATOM 157 OE2 GLU A 12 4.118 -4.439 -4.570 1.00 1.81 O ATOM 0 H GLU A 12 5.338 -2.857 0.165 1.00 0.59 H new ATOM 0 HA GLU A 12 2.616 -2.802 -0.364 1.00 0.64 H new ATOM 0 HB2 GLU A 12 4.779 -4.797 -1.056 1.00 0.82 H new ATOM 0 HB3 GLU A 12 3.131 -4.970 -1.628 1.00 0.82 H new ATOM 0 HG2 GLU A 12 3.266 -2.828 -2.829 1.00 0.72 H new ATOM 0 HG3 GLU A 12 4.848 -2.501 -2.150 1.00 0.72 H new ATOM 164 N SER A 13 3.581 -5.170 1.722 1.00 0.36 N ATOM 165 CA SER A 13 3.129 -6.117 2.726 1.00 0.43 C ATOM 166 C SER A 13 2.025 -5.550 3.600 1.00 0.59 C ATOM 167 O SER A 13 0.978 -6.172 3.777 1.00 1.26 O ATOM 168 CB SER A 13 4.313 -6.581 3.586 1.00 0.86 C ATOM 169 OG SER A 13 3.870 -7.365 4.680 1.00 2.50 O ATOM 0 H SER A 13 4.592 -5.040 1.698 1.00 0.36 H new ATOM 0 HA SER A 13 2.708 -6.974 2.199 1.00 0.43 H new ATOM 0 HB2 SER A 13 5.005 -7.161 2.975 1.00 0.86 H new ATOM 0 HB3 SER A 13 4.862 -5.714 3.954 1.00 0.86 H new ATOM 0 HG SER A 13 4.642 -7.650 5.212 1.00 2.50 H new ATOM 175 N ALA A 14 2.275 -4.379 4.175 1.00 0.40 N ATOM 176 CA ALA A 14 1.333 -3.792 5.095 1.00 0.43 C ATOM 177 C ALA A 14 0.019 -3.590 4.354 1.00 0.41 C ATOM 178 O ALA A 14 -1.020 -3.961 4.879 1.00 0.54 O ATOM 179 CB ALA A 14 1.899 -2.516 5.718 1.00 0.50 C ATOM 0 H ALA A 14 3.118 -3.828 4.016 1.00 0.40 H new ATOM 0 HA ALA A 14 1.144 -4.453 5.941 1.00 0.43 H new ATOM 0 HB1 ALA A 14 1.169 -2.093 6.408 1.00 0.50 H new ATOM 0 HB2 ALA A 14 2.816 -2.751 6.259 1.00 0.50 H new ATOM 0 HB3 ALA A 14 2.117 -1.793 4.932 1.00 0.50 H new ATOM 185 N CYS A 15 0.049 -3.085 3.118 1.00 0.36 N ATOM 186 CA CYS A 15 -1.173 -2.919 2.339 1.00 0.36 C ATOM 187 C CYS A 15 -1.866 -4.258 2.140 1.00 0.40 C ATOM 188 O CYS A 15 -3.075 -4.336 2.304 1.00 0.42 O ATOM 189 CB CYS A 15 -0.843 -2.411 0.937 1.00 0.44 C ATOM 190 SG CYS A 15 -0.141 -0.774 0.786 1.00 0.70 S ATOM 0 H CYS A 15 0.900 -2.787 2.641 1.00 0.36 H new ATOM 0 HA CYS A 15 -1.806 -2.219 2.884 1.00 0.36 H new ATOM 0 HB2 CYS A 15 -0.149 -3.116 0.480 1.00 0.44 H new ATOM 0 HB3 CYS A 15 -1.759 -2.438 0.347 1.00 0.44 H new ATOM 195 N GLU A 16 -1.125 -5.292 1.742 1.00 0.45 N ATOM 196 CA GLU A 16 -1.657 -6.625 1.479 1.00 0.54 C ATOM 197 C GLU A 16 -2.531 -7.050 2.667 1.00 0.58 C ATOM 198 O GLU A 16 -3.681 -7.461 2.503 1.00 0.73 O ATOM 199 CB GLU A 16 -0.481 -7.595 1.209 1.00 0.67 C ATOM 200 CG GLU A 16 -0.687 -8.597 0.053 1.00 1.38 C ATOM 201 CD GLU A 16 -1.282 -9.934 0.469 1.00 2.12 C ATOM 202 OE1 GLU A 16 -1.000 -10.381 1.597 1.00 2.62 O ATOM 203 OE2 GLU A 16 -1.965 -10.558 -0.368 1.00 3.32 O ATOM 0 H GLU A 16 -0.119 -5.223 1.591 1.00 0.45 H new ATOM 0 HA GLU A 16 -2.289 -6.637 0.591 1.00 0.54 H new ATOM 0 HB2 GLU A 16 0.411 -7.005 0.998 1.00 0.67 H new ATOM 0 HB3 GLU A 16 -0.282 -8.158 2.121 1.00 0.67 H new ATOM 0 HG2 GLU A 16 -1.338 -8.141 -0.693 1.00 1.38 H new ATOM 0 HG3 GLU A 16 0.274 -8.777 -0.430 1.00 1.38 H new ATOM 210 N SER A 17 -1.991 -6.886 3.871 1.00 0.58 N ATOM 211 CA SER A 17 -2.636 -7.312 5.100 1.00 0.67 C ATOM 212 C SER A 17 -3.609 -6.266 5.673 1.00 0.72 C ATOM 213 O SER A 17 -4.447 -6.618 6.505 1.00 1.25 O ATOM 214 CB SER A 17 -1.554 -7.752 6.094 1.00 0.79 C ATOM 215 OG SER A 17 -0.392 -6.942 5.981 1.00 1.71 O ATOM 0 H SER A 17 -1.082 -6.448 4.018 1.00 0.58 H new ATOM 0 HA SER A 17 -3.279 -8.165 4.884 1.00 0.67 H new ATOM 0 HB2 SER A 17 -1.944 -7.693 7.110 1.00 0.79 H new ATOM 0 HB3 SER A 17 -1.293 -8.795 5.913 1.00 0.79 H new ATOM 0 HG SER A 17 0.281 -7.243 6.627 1.00 1.71 H new ATOM 221 N LEU A 18 -3.517 -4.992 5.286 1.00 0.47 N ATOM 222 CA LEU A 18 -4.418 -3.941 5.763 1.00 0.47 C ATOM 223 C LEU A 18 -5.686 -3.866 4.928 1.00 0.51 C ATOM 224 O LEU A 18 -6.784 -3.626 5.433 1.00 0.71 O ATOM 225 CB LEU A 18 -3.764 -2.548 5.670 1.00 0.83 C ATOM 226 CG LEU A 18 -3.580 -1.808 6.992 1.00 0.54 C ATOM 227 CD1 LEU A 18 -4.872 -1.786 7.820 1.00 1.04 C ATOM 228 CD2 LEU A 18 -2.470 -2.343 7.891 1.00 1.24 C ATOM 0 H LEU A 18 -2.811 -4.659 4.629 1.00 0.47 H new ATOM 0 HA LEU A 18 -4.645 -4.201 6.797 1.00 0.47 H new ATOM 0 HB2 LEU A 18 -2.788 -2.657 5.198 1.00 0.83 H new ATOM 0 HB3 LEU A 18 -4.369 -1.927 5.010 1.00 0.83 H new ATOM 0 HG LEU A 18 -3.294 -0.806 6.672 1.00 0.54 H new ATOM 0 HD11 LEU A 18 -4.697 -1.250 8.753 1.00 1.04 H new ATOM 0 HD12 LEU A 18 -5.658 -1.285 7.255 1.00 1.04 H new ATOM 0 HD13 LEU A 18 -5.180 -2.808 8.041 1.00 1.04 H new ATOM 0 HD21 LEU A 18 -2.422 -1.749 8.803 1.00 1.24 H new ATOM 0 HD22 LEU A 18 -2.677 -3.382 8.146 1.00 1.24 H new ATOM 0 HD23 LEU A 18 -1.516 -2.281 7.367 1.00 1.24 H new ATOM 240 N CYS A 19 -5.477 -3.852 3.621 1.00 0.49 N ATOM 241 CA CYS A 19 -6.435 -3.397 2.641 1.00 0.35 C ATOM 242 C CYS A 19 -7.100 -4.639 2.083 1.00 0.47 C ATOM 243 O CYS A 19 -6.436 -5.674 2.010 1.00 0.68 O ATOM 244 CB CYS A 19 -5.731 -2.687 1.486 1.00 0.27 C ATOM 245 SG CYS A 19 -4.802 -1.216 1.926 1.00 0.39 S ATOM 0 H CYS A 19 -4.602 -4.170 3.204 1.00 0.49 H new ATOM 0 HA CYS A 19 -7.142 -2.706 3.101 1.00 0.35 H new ATOM 0 HB2 CYS A 19 -5.052 -3.394 1.009 1.00 0.27 H new ATOM 0 HB3 CYS A 19 -6.479 -2.413 0.742 1.00 0.27 H new ATOM 250 N THR A 20 -8.356 -4.562 1.648 1.00 0.49 N ATOM 251 CA THR A 20 -8.989 -5.721 1.030 1.00 0.62 C ATOM 252 C THR A 20 -8.288 -6.047 -0.295 1.00 0.54 C ATOM 253 O THR A 20 -7.294 -6.762 -0.283 1.00 0.66 O ATOM 254 CB THR A 20 -10.508 -5.558 0.907 1.00 0.81 C ATOM 255 OG1 THR A 20 -11.076 -5.274 2.170 1.00 1.32 O ATOM 256 CG2 THR A 20 -11.125 -6.871 0.407 1.00 1.35 C ATOM 0 H THR A 20 -8.942 -3.730 1.710 1.00 0.49 H new ATOM 0 HA THR A 20 -8.864 -6.585 1.683 1.00 0.62 H new ATOM 0 HB THR A 20 -10.709 -4.742 0.213 1.00 0.81 H new ATOM 0 HG1 THR A 20 -12.046 -5.171 2.077 1.00 1.32 H new ATOM 0 HG21 THR A 20 -12.205 -6.755 0.319 1.00 1.35 H new ATOM 0 HG22 THR A 20 -10.707 -7.122 -0.568 1.00 1.35 H new ATOM 0 HG23 THR A 20 -10.902 -7.670 1.114 1.00 1.35 H new ATOM 264 N GLU A 21 -8.775 -5.543 -1.435 1.00 0.59 N ATOM 265 CA GLU A 21 -8.292 -5.888 -2.766 1.00 0.56 C ATOM 266 C GLU A 21 -9.199 -5.161 -3.762 1.00 0.77 C ATOM 267 O GLU A 21 -10.382 -4.992 -3.473 1.00 1.16 O ATOM 268 CB GLU A 21 -8.400 -7.411 -2.987 1.00 0.82 C ATOM 269 CG GLU A 21 -7.577 -7.917 -4.175 1.00 1.19 C ATOM 270 CD GLU A 21 -7.695 -9.415 -4.355 1.00 2.15 C ATOM 271 OE1 GLU A 21 -8.254 -10.089 -3.464 1.00 3.14 O ATOM 272 OE2 GLU A 21 -7.226 -9.897 -5.404 1.00 3.05 O ATOM 0 H GLU A 21 -9.537 -4.865 -1.451 1.00 0.59 H new ATOM 0 HA GLU A 21 -7.249 -5.599 -2.891 1.00 0.56 H new ATOM 0 HB2 GLU A 21 -8.073 -7.925 -2.083 1.00 0.82 H new ATOM 0 HB3 GLU A 21 -9.446 -7.674 -3.142 1.00 0.82 H new ATOM 0 HG2 GLU A 21 -7.909 -7.416 -5.084 1.00 1.19 H new ATOM 0 HG3 GLU A 21 -6.530 -7.652 -4.029 1.00 1.19 H new ATOM 279 N GLY A 22 -8.690 -4.760 -4.925 1.00 0.83 N ATOM 280 CA GLY A 22 -9.538 -4.366 -6.042 1.00 1.12 C ATOM 281 C GLY A 22 -10.224 -3.046 -5.730 1.00 1.06 C ATOM 282 O GLY A 22 -11.445 -2.944 -5.817 1.00 2.15 O ATOM 0 H GLY A 22 -7.690 -4.700 -5.116 1.00 0.83 H new ATOM 0 HA2 GLY A 22 -8.940 -4.270 -6.948 1.00 1.12 H new ATOM 0 HA3 GLY A 22 -10.284 -5.137 -6.233 1.00 1.12 H new ATOM 286 N GLU A 23 -9.378 -2.086 -5.353 1.00 0.64 N ATOM 287 CA GLU A 23 -9.527 -0.700 -4.989 1.00 0.59 C ATOM 288 C GLU A 23 -8.584 -0.406 -3.826 1.00 0.41 C ATOM 289 O GLU A 23 -7.737 0.488 -3.872 1.00 0.44 O ATOM 290 CB GLU A 23 -10.963 -0.328 -4.667 1.00 0.98 C ATOM 291 CG GLU A 23 -11.607 -0.931 -3.401 1.00 2.79 C ATOM 292 CD GLU A 23 -12.962 -0.344 -3.107 1.00 3.72 C ATOM 293 OE1 GLU A 23 -13.836 -0.369 -3.998 1.00 4.11 O ATOM 294 OE2 GLU A 23 -13.158 0.100 -1.953 1.00 4.90 O ATOM 0 H GLU A 23 -8.390 -2.330 -5.290 1.00 0.64 H new ATOM 0 HA GLU A 23 -9.261 -0.079 -5.844 1.00 0.59 H new ATOM 0 HB2 GLU A 23 -11.014 0.757 -4.582 1.00 0.98 H new ATOM 0 HB3 GLU A 23 -11.579 -0.610 -5.521 1.00 0.98 H new ATOM 0 HG2 GLU A 23 -11.701 -2.010 -3.524 1.00 2.79 H new ATOM 0 HG3 GLU A 23 -10.949 -0.764 -2.548 1.00 2.79 H new ATOM 301 N ASP A 24 -8.749 -1.193 -2.764 1.00 0.47 N ATOM 302 CA ASP A 24 -8.294 -0.804 -1.450 1.00 0.43 C ATOM 303 C ASP A 24 -6.798 -0.971 -1.406 1.00 0.41 C ATOM 304 O ASP A 24 -6.064 -0.044 -1.062 1.00 0.48 O ATOM 305 CB ASP A 24 -8.961 -1.688 -0.395 1.00 0.49 C ATOM 306 CG ASP A 24 -9.032 -1.032 0.963 1.00 0.63 C ATOM 307 OD1 ASP A 24 -9.324 0.184 1.046 1.00 1.80 O ATOM 308 OD2 ASP A 24 -8.901 -1.782 1.942 1.00 1.69 O ATOM 0 H ASP A 24 -9.199 -2.108 -2.799 1.00 0.47 H new ATOM 0 HA ASP A 24 -8.556 0.234 -1.243 1.00 0.43 H new ATOM 0 HB2 ASP A 24 -9.969 -1.940 -0.724 1.00 0.49 H new ATOM 0 HB3 ASP A 24 -8.410 -2.625 -0.312 1.00 0.49 H new ATOM 313 N ARG A 25 -6.375 -2.185 -1.777 1.00 0.39 N ATOM 314 CA ARG A 25 -4.977 -2.457 -1.990 1.00 0.42 C ATOM 315 C ARG A 25 -4.503 -1.487 -3.043 1.00 0.47 C ATOM 316 O ARG A 25 -3.552 -0.774 -2.786 1.00 0.52 O ATOM 317 CB ARG A 25 -4.704 -3.881 -2.478 1.00 0.50 C ATOM 318 CG ARG A 25 -4.803 -4.849 -1.311 1.00 0.53 C ATOM 319 CD ARG A 25 -4.432 -6.270 -1.724 1.00 0.68 C ATOM 320 NE ARG A 25 -4.707 -7.173 -0.607 1.00 0.69 N ATOM 321 CZ ARG A 25 -4.332 -8.453 -0.529 1.00 0.90 C ATOM 322 NH1 ARG A 25 -3.719 -9.037 -1.557 1.00 1.10 N ATOM 323 NH2 ARG A 25 -4.560 -9.118 0.597 1.00 1.13 N ATOM 0 H ARG A 25 -6.991 -2.983 -1.932 1.00 0.39 H new ATOM 0 HA ARG A 25 -4.454 -2.349 -1.040 1.00 0.42 H new ATOM 0 HB2 ARG A 25 -5.421 -4.154 -3.252 1.00 0.50 H new ATOM 0 HB3 ARG A 25 -3.713 -3.938 -2.928 1.00 0.50 H new ATOM 0 HG2 ARG A 25 -4.144 -4.520 -0.508 1.00 0.53 H new ATOM 0 HG3 ARG A 25 -5.818 -4.839 -0.915 1.00 0.53 H new ATOM 0 HD2 ARG A 25 -5.005 -6.570 -2.601 1.00 0.68 H new ATOM 0 HD3 ARG A 25 -3.378 -6.320 -1.999 1.00 0.68 H new ATOM 0 HE ARG A 25 -5.231 -6.792 0.181 1.00 0.69 H new ATOM 0 HH11 ARG A 25 -3.534 -8.507 -2.409 1.00 1.10 H new ATOM 0 HH12 ARG A 25 -3.435 -10.014 -1.493 1.00 1.10 H new ATOM 0 HH21 ARG A 25 -5.014 -8.651 1.382 1.00 1.13 H new ATOM 0 HH22 ARG A 25 -4.281 -10.096 0.677 1.00 1.13 H new ATOM 337 N THR A 26 -5.166 -1.466 -4.198 1.00 0.49 N ATOM 338 CA THR A 26 -4.762 -0.708 -5.361 1.00 0.52 C ATOM 339 C THR A 26 -4.197 0.659 -4.963 1.00 0.51 C ATOM 340 O THR A 26 -3.011 0.894 -5.154 1.00 0.59 O ATOM 341 CB THR A 26 -5.951 -0.652 -6.330 1.00 0.61 C ATOM 342 OG1 THR A 26 -6.665 -1.886 -6.264 1.00 0.81 O ATOM 343 CG2 THR A 26 -5.473 -0.377 -7.753 1.00 0.89 C ATOM 0 H THR A 26 -6.025 -1.996 -4.346 1.00 0.49 H new ATOM 0 HA THR A 26 -3.938 -1.195 -5.882 1.00 0.52 H new ATOM 0 HB THR A 26 -6.615 0.163 -6.042 1.00 0.61 H new ATOM 0 HG1 THR A 26 -7.326 -1.921 -6.987 1.00 0.81 H new ATOM 0 HG21 THR A 26 -6.331 -0.341 -8.424 1.00 0.89 H new ATOM 0 HG22 THR A 26 -4.949 0.578 -7.783 1.00 0.89 H new ATOM 0 HG23 THR A 26 -4.797 -1.171 -8.070 1.00 0.89 H new ATOM 351 N GLY A 27 -4.983 1.527 -4.327 1.00 0.47 N ATOM 352 CA GLY A 27 -4.489 2.834 -3.908 1.00 0.52 C ATOM 353 C GLY A 27 -3.237 2.758 -3.029 1.00 0.52 C ATOM 354 O GLY A 27 -2.261 3.487 -3.219 1.00 0.61 O ATOM 0 H GLY A 27 -5.959 1.348 -4.092 1.00 0.47 H new ATOM 0 HA2 GLY A 27 -4.267 3.431 -4.793 1.00 0.52 H new ATOM 0 HA3 GLY A 27 -5.276 3.354 -3.362 1.00 0.52 H new ATOM 358 N CYS A 28 -3.290 1.912 -2.009 1.00 0.46 N ATOM 359 CA CYS A 28 -2.233 1.761 -1.017 1.00 0.42 C ATOM 360 C CYS A 28 -0.929 1.331 -1.679 1.00 0.42 C ATOM 361 O CYS A 28 0.137 1.901 -1.453 1.00 0.49 O ATOM 362 CB CYS A 28 -2.717 0.722 -0.010 1.00 0.41 C ATOM 363 SG CYS A 28 -1.694 0.425 1.433 1.00 0.56 S ATOM 0 H CYS A 28 -4.087 1.297 -1.844 1.00 0.46 H new ATOM 0 HA CYS A 28 -2.027 2.707 -0.516 1.00 0.42 H new ATOM 0 HB2 CYS A 28 -3.706 1.024 0.335 1.00 0.41 H new ATOM 0 HB3 CYS A 28 -2.839 -0.225 -0.536 1.00 0.41 H new ATOM 368 N TYR A 29 -1.039 0.316 -2.524 1.00 0.39 N ATOM 369 CA TYR A 29 0.060 -0.339 -3.197 1.00 0.37 C ATOM 370 C TYR A 29 0.629 0.701 -4.156 1.00 0.30 C ATOM 371 O TYR A 29 1.815 0.991 -4.108 1.00 0.28 O ATOM 372 CB TYR A 29 -0.475 -1.576 -3.947 1.00 0.48 C ATOM 373 CG TYR A 29 0.329 -2.846 -3.755 1.00 0.56 C ATOM 374 CD1 TYR A 29 0.335 -3.374 -2.452 1.00 0.98 C ATOM 375 CD2 TYR A 29 0.608 -3.696 -4.840 1.00 0.88 C ATOM 376 CE1 TYR A 29 0.461 -4.755 -2.239 1.00 0.71 C ATOM 377 CE2 TYR A 29 0.703 -5.085 -4.632 1.00 1.23 C ATOM 378 CZ TYR A 29 0.651 -5.610 -3.331 1.00 0.79 C ATOM 379 OH TYR A 29 0.584 -6.956 -3.145 1.00 1.34 O ATOM 0 H TYR A 29 -1.943 -0.088 -2.767 1.00 0.39 H new ATOM 0 HA TYR A 29 0.833 -0.690 -2.513 1.00 0.37 H new ATOM 0 HB2 TYR A 29 -1.499 -1.762 -3.624 1.00 0.48 H new ATOM 0 HB3 TYR A 29 -0.513 -1.347 -5.012 1.00 0.48 H new ATOM 0 HD1 TYR A 29 0.242 -2.709 -1.606 1.00 0.98 H new ATOM 0 HD2 TYR A 29 0.749 -3.285 -5.829 1.00 0.88 H new ATOM 0 HE1 TYR A 29 0.412 -5.156 -1.238 1.00 0.71 H new ATOM 0 HE2 TYR A 29 0.816 -5.749 -5.476 1.00 1.23 H new ATOM 0 HH TYR A 29 0.736 -7.412 -3.999 1.00 1.34 H new ATOM 389 N MET A 30 -0.231 1.293 -4.990 1.00 0.33 N ATOM 390 CA MET A 30 0.117 2.326 -5.953 1.00 0.35 C ATOM 391 C MET A 30 0.991 3.414 -5.328 1.00 0.34 C ATOM 392 O MET A 30 1.930 3.874 -5.974 1.00 0.38 O ATOM 393 CB MET A 30 -1.151 2.929 -6.565 1.00 0.47 C ATOM 394 CG MET A 30 -1.788 1.995 -7.602 1.00 0.47 C ATOM 395 SD MET A 30 -0.922 1.817 -9.177 1.00 1.46 S ATOM 396 CE MET A 30 -2.202 0.925 -10.081 1.00 2.77 C ATOM 0 H MET A 30 -1.222 1.053 -5.009 1.00 0.33 H new ATOM 0 HA MET A 30 0.702 1.860 -6.746 1.00 0.35 H new ATOM 0 HB2 MET A 30 -1.871 3.138 -5.774 1.00 0.47 H new ATOM 0 HB3 MET A 30 -0.909 3.882 -7.035 1.00 0.47 H new ATOM 0 HG2 MET A 30 -1.886 1.006 -7.154 1.00 0.47 H new ATOM 0 HG3 MET A 30 -2.797 2.353 -7.807 1.00 0.47 H new ATOM 0 HE1 MET A 30 -1.855 0.717 -11.093 1.00 2.77 H new ATOM 0 HE2 MET A 30 -2.419 -0.014 -9.572 1.00 2.77 H new ATOM 0 HE3 MET A 30 -3.106 1.532 -10.125 1.00 2.77 H new ATOM 406 N TYR A 31 0.700 3.845 -4.098 1.00 0.35 N ATOM 407 CA TYR A 31 1.567 4.809 -3.437 1.00 0.34 C ATOM 408 C TYR A 31 2.988 4.259 -3.348 1.00 0.28 C ATOM 409 O TYR A 31 3.910 4.824 -3.934 1.00 0.32 O ATOM 410 CB TYR A 31 1.042 5.185 -2.045 1.00 0.37 C ATOM 411 CG TYR A 31 1.934 6.197 -1.353 1.00 0.39 C ATOM 412 CD1 TYR A 31 1.881 7.549 -1.740 1.00 0.63 C ATOM 413 CD2 TYR A 31 2.925 5.775 -0.446 1.00 0.42 C ATOM 414 CE1 TYR A 31 2.819 8.469 -1.240 1.00 0.93 C ATOM 415 CE2 TYR A 31 3.864 6.693 0.050 1.00 0.58 C ATOM 416 CZ TYR A 31 3.816 8.038 -0.350 1.00 0.88 C ATOM 417 OH TYR A 31 4.832 8.865 0.022 1.00 1.34 O ATOM 0 H TYR A 31 -0.110 3.547 -3.555 1.00 0.35 H new ATOM 0 HA TYR A 31 1.575 5.720 -4.036 1.00 0.34 H new ATOM 0 HB2 TYR A 31 0.035 5.592 -2.136 1.00 0.37 H new ATOM 0 HB3 TYR A 31 0.969 4.287 -1.431 1.00 0.37 H new ATOM 0 HD1 TYR A 31 1.115 7.882 -2.425 1.00 0.63 H new ATOM 0 HD2 TYR A 31 2.963 4.743 -0.131 1.00 0.42 H new ATOM 0 HE1 TYR A 31 2.773 9.506 -1.540 1.00 0.93 H new ATOM 0 HE2 TYR A 31 4.626 6.364 0.741 1.00 0.58 H new ATOM 0 HH TYR A 31 5.426 8.395 0.644 1.00 1.34 H new ATOM 427 N ILE A 32 3.167 3.161 -2.615 1.00 0.24 N ATOM 428 CA ILE A 32 4.466 2.532 -2.405 1.00 0.22 C ATOM 429 C ILE A 32 5.179 2.332 -3.734 1.00 0.23 C ATOM 430 O ILE A 32 6.329 2.706 -3.927 1.00 0.29 O ATOM 431 CB ILE A 32 4.247 1.182 -1.705 1.00 0.24 C ATOM 432 CG1 ILE A 32 3.992 1.412 -0.219 1.00 0.57 C ATOM 433 CG2 ILE A 32 5.404 0.180 -1.835 1.00 0.57 C ATOM 434 CD1 ILE A 32 3.008 0.371 0.283 1.00 0.29 C ATOM 0 H ILE A 32 2.402 2.678 -2.145 1.00 0.24 H new ATOM 0 HA ILE A 32 5.091 3.173 -1.783 1.00 0.22 H new ATOM 0 HB ILE A 32 3.391 0.739 -2.215 1.00 0.24 H new ATOM 0 HG12 ILE A 32 4.927 1.345 0.338 1.00 0.57 H new ATOM 0 HG13 ILE A 32 3.595 2.414 -0.056 1.00 0.57 H new ATOM 0 HG21 ILE A 32 5.150 -0.739 -1.307 1.00 0.57 H new ATOM 0 HG22 ILE A 32 5.576 -0.042 -2.888 1.00 0.57 H new ATOM 0 HG23 ILE A 32 6.308 0.609 -1.402 1.00 0.57 H new ATOM 0 HD11 ILE A 32 2.821 0.529 1.345 1.00 0.29 H new ATOM 0 HD12 ILE A 32 2.072 0.460 -0.268 1.00 0.29 H new ATOM 0 HD13 ILE A 32 3.424 -0.625 0.133 1.00 0.29 H new ATOM 446 N TYR A 33 4.444 1.745 -4.651 1.00 0.22 N ATOM 447 CA TYR A 33 4.824 1.359 -5.984 1.00 0.26 C ATOM 448 C TYR A 33 5.342 2.563 -6.775 1.00 0.31 C ATOM 449 O TYR A 33 6.135 2.375 -7.691 1.00 0.41 O ATOM 450 CB TYR A 33 3.557 0.734 -6.556 1.00 0.26 C ATOM 451 CG TYR A 33 3.601 0.085 -7.913 1.00 0.35 C ATOM 452 CD1 TYR A 33 3.467 0.909 -9.042 1.00 0.58 C ATOM 453 CD2 TYR A 33 3.263 -1.281 -8.001 1.00 0.93 C ATOM 454 CE1 TYR A 33 2.845 0.407 -10.191 1.00 0.94 C ATOM 455 CE2 TYR A 33 2.595 -1.767 -9.136 1.00 1.58 C ATOM 456 CZ TYR A 33 2.351 -0.904 -10.212 1.00 1.53 C ATOM 457 OH TYR A 33 1.510 -1.268 -11.219 1.00 2.49 O ATOM 0 H TYR A 33 3.471 1.504 -4.460 1.00 0.22 H new ATOM 0 HA TYR A 33 5.653 0.653 -6.022 1.00 0.26 H new ATOM 0 HB2 TYR A 33 3.213 -0.017 -5.845 1.00 0.26 H new ATOM 0 HB3 TYR A 33 2.795 1.513 -6.590 1.00 0.26 H new ATOM 0 HD1 TYR A 33 3.841 1.922 -9.024 1.00 0.58 H new ATOM 0 HD2 TYR A 33 3.518 -1.953 -7.195 1.00 0.93 H new ATOM 0 HE1 TYR A 33 2.745 1.033 -11.065 1.00 0.94 H new ATOM 0 HE2 TYR A 33 2.272 -2.797 -9.179 1.00 1.58 H new ATOM 0 HH TYR A 33 1.249 -2.206 -11.104 1.00 2.49 H new ATOM 467 N SER A 34 4.926 3.787 -6.436 1.00 0.35 N ATOM 468 CA SER A 34 5.439 4.996 -7.069 1.00 0.48 C ATOM 469 C SER A 34 6.307 5.846 -6.143 1.00 0.45 C ATOM 470 O SER A 34 6.789 6.890 -6.576 1.00 0.65 O ATOM 471 CB SER A 34 4.268 5.803 -7.622 1.00 0.66 C ATOM 472 OG SER A 34 3.868 5.215 -8.847 1.00 1.06 O ATOM 0 H SER A 34 4.225 3.963 -5.716 1.00 0.35 H new ATOM 0 HA SER A 34 6.099 4.689 -7.881 1.00 0.48 H new ATOM 0 HB2 SER A 34 3.440 5.807 -6.913 1.00 0.66 H new ATOM 0 HB3 SER A 34 4.560 6.842 -7.776 1.00 0.66 H new ATOM 0 HG SER A 34 3.114 5.717 -9.220 1.00 1.06 H new ATOM 478 N ASN A 35 6.517 5.450 -4.887 1.00 0.35 N ATOM 479 CA ASN A 35 7.233 6.287 -3.926 1.00 0.43 C ATOM 480 C ASN A 35 8.434 5.607 -3.290 1.00 0.48 C ATOM 481 O ASN A 35 9.304 6.292 -2.759 1.00 0.72 O ATOM 482 CB ASN A 35 6.277 6.780 -2.839 1.00 0.51 C ATOM 483 CG ASN A 35 5.437 7.942 -3.346 1.00 0.60 C ATOM 484 OD1 ASN A 35 5.815 9.099 -3.185 1.00 0.89 O ATOM 485 ND2 ASN A 35 4.308 7.647 -3.975 1.00 0.50 N ATOM 0 H ASN A 35 6.201 4.555 -4.512 1.00 0.35 H new ATOM 0 HA ASN A 35 7.625 7.129 -4.496 1.00 0.43 H new ATOM 0 HB2 ASN A 35 5.626 5.965 -2.524 1.00 0.51 H new ATOM 0 HB3 ASN A 35 6.845 7.091 -1.962 1.00 0.51 H new ATOM 0 HD21 ASN A 35 3.720 8.394 -4.345 1.00 0.50 H new ATOM 0 HD22 ASN A 35 4.027 6.673 -4.089 1.00 0.50 H new ATOM 492 N CYS A 36 8.504 4.281 -3.289 1.00 0.40 N ATOM 493 CA CYS A 36 9.510 3.526 -2.572 1.00 0.49 C ATOM 494 C CYS A 36 10.484 2.939 -3.585 1.00 0.57 C ATOM 495 O CYS A 36 10.040 2.441 -4.622 1.00 0.45 O ATOM 496 CB CYS A 36 8.819 2.392 -1.814 1.00 0.48 C ATOM 497 SG CYS A 36 7.447 2.849 -0.738 1.00 2.17 S ATOM 0 H CYS A 36 7.846 3.693 -3.800 1.00 0.40 H new ATOM 0 HA CYS A 36 10.046 4.165 -1.870 1.00 0.49 H new ATOM 0 HB2 CYS A 36 8.452 1.670 -2.544 1.00 0.48 H new ATOM 0 HB3 CYS A 36 9.569 1.881 -1.210 1.00 0.48 H new ATOM 502 N PRO A 37 11.799 2.973 -3.322 1.00 0.88 N ATOM 503 CA PRO A 37 12.753 2.263 -4.151 1.00 1.02 C ATOM 504 C PRO A 37 12.489 0.757 -4.005 1.00 1.05 C ATOM 505 O PRO A 37 12.024 0.330 -2.945 1.00 1.17 O ATOM 506 CB PRO A 37 14.133 2.691 -3.645 1.00 1.40 C ATOM 507 CG PRO A 37 13.887 3.058 -2.182 1.00 1.47 C ATOM 508 CD PRO A 37 12.454 3.590 -2.181 1.00 1.16 C ATOM 0 HA PRO A 37 12.677 2.488 -5.215 1.00 1.02 H new ATOM 0 HB2 PRO A 37 14.861 1.885 -3.738 1.00 1.40 H new ATOM 0 HB3 PRO A 37 14.521 3.538 -4.210 1.00 1.40 H new ATOM 0 HG2 PRO A 37 13.994 2.192 -1.528 1.00 1.47 H new ATOM 0 HG3 PRO A 37 14.594 3.810 -1.833 1.00 1.47 H new ATOM 0 HD2 PRO A 37 11.943 3.335 -1.252 1.00 1.16 H new ATOM 0 HD3 PRO A 37 12.441 4.677 -2.264 1.00 1.16 H new ATOM 516 N PRO A 38 12.740 -0.055 -5.042 1.00 1.08 N ATOM 517 CA PRO A 38 13.316 0.346 -6.314 1.00 1.12 C ATOM 518 C PRO A 38 12.278 1.015 -7.220 1.00 1.05 C ATOM 519 O PRO A 38 12.654 1.711 -8.159 1.00 1.62 O ATOM 520 CB PRO A 38 13.817 -0.958 -6.942 1.00 1.29 C ATOM 521 CG PRO A 38 12.837 -2.006 -6.411 1.00 1.28 C ATOM 522 CD PRO A 38 12.490 -1.487 -5.014 1.00 1.23 C ATOM 0 HA PRO A 38 14.110 1.080 -6.180 1.00 1.12 H new ATOM 0 HB2 PRO A 38 13.804 -0.911 -8.031 1.00 1.29 H new ATOM 0 HB3 PRO A 38 14.842 -1.179 -6.645 1.00 1.29 H new ATOM 0 HG2 PRO A 38 11.952 -2.085 -7.042 1.00 1.28 H new ATOM 0 HG3 PRO A 38 13.290 -2.997 -6.371 1.00 1.28 H new ATOM 0 HD2 PRO A 38 11.449 -1.696 -4.768 1.00 1.23 H new ATOM 0 HD3 PRO A 38 13.101 -1.974 -4.254 1.00 1.23 H new ATOM 530 N TYR A 39 10.988 0.792 -6.963 1.00 0.73 N ATOM 531 CA TYR A 39 9.908 1.055 -7.899 1.00 0.94 C ATOM 532 C TYR A 39 9.921 2.502 -8.403 1.00 1.20 C ATOM 533 O TYR A 39 10.277 2.719 -9.563 1.00 1.53 O ATOM 534 CB TYR A 39 8.567 0.652 -7.270 1.00 1.01 C ATOM 535 CG TYR A 39 8.569 -0.665 -6.518 1.00 1.08 C ATOM 536 CD1 TYR A 39 9.061 -1.831 -7.135 1.00 1.60 C ATOM 537 CD2 TYR A 39 8.115 -0.717 -5.187 1.00 0.91 C ATOM 538 CE1 TYR A 39 9.109 -3.038 -6.418 1.00 1.92 C ATOM 539 CE2 TYR A 39 8.098 -1.941 -4.498 1.00 1.14 C ATOM 540 CZ TYR A 39 8.592 -3.099 -5.116 1.00 1.64 C ATOM 541 OH TYR A 39 8.437 -4.314 -4.522 1.00 1.94 O ATOM 0 H TYR A 39 10.663 0.414 -6.073 1.00 0.73 H new ATOM 0 HA TYR A 39 10.057 0.441 -8.787 1.00 0.94 H new ATOM 0 HB2 TYR A 39 8.255 1.441 -6.586 1.00 1.01 H new ATOM 0 HB3 TYR A 39 7.817 0.599 -8.059 1.00 1.01 H new ATOM 0 HD1 TYR A 39 9.401 -1.797 -8.159 1.00 1.60 H new ATOM 0 HD2 TYR A 39 7.780 0.184 -4.695 1.00 0.91 H new ATOM 0 HE1 TYR A 39 9.544 -3.918 -6.869 1.00 1.92 H new ATOM 0 HE2 TYR A 39 7.705 -1.990 -3.493 1.00 1.14 H new ATOM 0 HH TYR A 39 7.545 -4.370 -4.120 1.00 1.94 H new ATOM 551 N VAL A 40 9.593 3.448 -7.518 1.00 1.26 N ATOM 552 CA VAL A 40 9.455 4.881 -7.776 1.00 1.72 C ATOM 553 C VAL A 40 9.059 5.203 -9.225 1.00 3.11 C ATOM 554 O VAL A 40 8.012 4.758 -9.689 1.00 4.42 O ATOM 555 CB VAL A 40 10.674 5.672 -7.254 1.00 1.49 C ATOM 556 CG1 VAL A 40 10.520 6.002 -5.770 1.00 1.85 C ATOM 557 CG2 VAL A 40 11.992 4.922 -7.434 1.00 2.48 C ATOM 558 OXT VAL A 40 9.774 5.905 -9.934 1.00 3.56 O ATOM 0 H VAL A 40 9.406 3.217 -6.542 1.00 1.26 H new ATOM 0 HA VAL A 40 8.604 5.232 -7.193 1.00 1.72 H new ATOM 0 HB VAL A 40 10.705 6.584 -7.851 1.00 1.49 H new ATOM 0 HG11 VAL A 40 11.392 6.559 -5.429 1.00 1.85 H new ATOM 0 HG12 VAL A 40 9.624 6.605 -5.622 1.00 1.85 H new ATOM 0 HG13 VAL A 40 10.434 5.078 -5.199 1.00 1.85 H new ATOM 0 HG21 VAL A 40 12.811 5.529 -7.048 1.00 2.48 H new ATOM 0 HG22 VAL A 40 11.951 3.979 -6.889 1.00 2.48 H new ATOM 0 HG23 VAL A 40 12.155 4.723 -8.493 1.00 2.48 H new TER 568 VAL A 40