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+ -126:sc= 0.19 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0765 X(o=-0.076,f=-0.086) USER MOD Single : A 9 GLN : amide:sc= 0.162 X(o=0.16,f=-0.052) USER MOD Single : A 13 SER OG : rot 180:sc= 0.017 USER MOD Single : A 17 SER OG : rot -76:sc= 0.828 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.0254 USER MOD Single : A 29 TYR OH : rot 14:sc= 1.23 USER MOD Single : A 30 MET CE :methyl -162:sc= -0.0366 (180deg=-0.343) 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 83:sc= 1.22 USER MOD Single : A 35 ASN : amide:sc= 1.16 K(o=1.2,f=0) USER MOD Single : A 39 TYR OH : rot -12:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -9.992 2.560 4.634 1.00 4.84 N ATOM 2 CA ASP A 1 -9.040 3.356 5.432 1.00 3.12 C ATOM 3 C ASP A 1 -7.914 2.455 5.924 1.00 2.83 C ATOM 4 O ASP A 1 -7.813 1.318 5.471 1.00 4.24 O ATOM 5 CB ASP A 1 -9.691 4.141 6.578 1.00 2.85 C ATOM 6 CG ASP A 1 -10.110 3.258 7.728 1.00 3.82 C ATOM 7 OD1 ASP A 1 -11.209 2.681 7.641 1.00 5.39 O ATOM 8 OD2 ASP A 1 -9.377 3.200 8.741 1.00 3.81 O ATOM 0 H1 ASP A 1 -10.121 3.004 3.703 1.00 4.84 H new ATOM 0 H2 ASP A 1 -9.620 1.597 4.509 1.00 4.84 H new ATOM 0 H3 ASP A 1 -10.907 2.517 5.127 1.00 4.84 H new ATOM 0 HA ASP A 1 -8.630 4.124 4.776 1.00 3.12 H new ATOM 0 HB2 ASP A 1 -8.991 4.894 6.940 1.00 2.85 H new ATOM 0 HB3 ASP A 1 -10.563 4.673 6.198 1.00 2.85 H new ATOM 15 N ALA A 2 -7.045 2.959 6.806 1.00 1.44 N ATOM 16 CA ALA A 2 -5.855 2.337 7.372 1.00 1.13 C ATOM 17 C ALA A 2 -4.732 2.155 6.350 1.00 0.75 C ATOM 18 O ALA A 2 -3.563 2.363 6.648 1.00 0.77 O ATOM 19 CB ALA A 2 -6.212 1.028 8.053 1.00 1.27 C ATOM 0 H ALA A 2 -7.174 3.902 7.173 1.00 1.44 H new ATOM 0 HA ALA A 2 -5.463 3.022 8.124 1.00 1.13 H new ATOM 0 HB1 ALA A 2 -5.311 0.577 8.470 1.00 1.27 H new ATOM 0 HB2 ALA A 2 -6.927 1.218 8.854 1.00 1.27 H new ATOM 0 HB3 ALA A 2 -6.654 0.348 7.325 1.00 1.27 H new ATOM 25 N CYS A 3 -5.105 1.798 5.131 1.00 0.68 N ATOM 26 CA CYS A 3 -4.307 1.664 3.929 1.00 0.67 C ATOM 27 C CYS A 3 -3.175 2.686 3.869 1.00 0.59 C ATOM 28 O CYS A 3 -2.010 2.335 3.716 1.00 0.55 O ATOM 29 CB CYS A 3 -5.266 1.887 2.758 1.00 0.92 C ATOM 30 SG CYS A 3 -6.276 0.462 2.295 1.00 0.72 S ATOM 0 H CYS A 3 -6.082 1.571 4.943 1.00 0.68 H new ATOM 0 HA CYS A 3 -3.835 0.682 3.902 1.00 0.67 H new ATOM 0 HB2 CYS A 3 -5.930 2.715 3.008 1.00 0.92 H new ATOM 0 HB3 CYS A 3 -4.685 2.196 1.889 1.00 0.92 H new ATOM 35 N GLU A 4 -3.494 3.965 4.005 1.00 0.68 N ATOM 36 CA GLU A 4 -2.488 5.018 3.996 1.00 0.79 C ATOM 37 C GLU A 4 -1.390 4.689 5.000 1.00 0.67 C ATOM 38 O GLU A 4 -0.218 4.756 4.660 1.00 0.74 O ATOM 39 CB GLU A 4 -3.129 6.360 4.340 1.00 1.11 C ATOM 40 CG GLU A 4 -4.026 6.829 3.185 1.00 1.45 C ATOM 41 CD GLU A 4 -5.140 7.737 3.635 1.00 2.38 C ATOM 42 OE1 GLU A 4 -5.516 7.629 4.821 1.00 3.46 O ATOM 43 OE2 GLU A 4 -5.720 8.397 2.752 1.00 3.20 O ATOM 0 H GLU A 4 -4.450 4.301 4.124 1.00 0.68 H new ATOM 0 HA GLU A 4 -2.051 5.085 2.999 1.00 0.79 H new ATOM 0 HB2 GLU A 4 -3.717 6.267 5.253 1.00 1.11 H new ATOM 0 HB3 GLU A 4 -2.355 7.102 4.534 1.00 1.11 H new ATOM 0 HG2 GLU A 4 -3.416 7.350 2.447 1.00 1.45 H new ATOM 0 HG3 GLU A 4 -4.453 5.958 2.688 1.00 1.45 H new ATOM 50 N GLN A 5 -1.771 4.323 6.222 1.00 0.61 N ATOM 51 CA GLN A 5 -0.872 3.994 7.315 1.00 0.72 C ATOM 52 C GLN A 5 0.110 2.893 6.922 1.00 0.64 C ATOM 53 O GLN A 5 1.285 2.968 7.279 1.00 0.80 O ATOM 54 CB GLN A 5 -1.703 3.588 8.549 1.00 0.89 C ATOM 55 CG GLN A 5 -1.095 4.089 9.858 1.00 1.53 C ATOM 56 CD GLN A 5 -1.287 5.591 9.994 1.00 2.17 C ATOM 57 OE1 GLN A 5 -0.356 6.366 9.783 1.00 3.37 O ATOM 58 NE2 GLN A 5 -2.487 6.047 10.318 1.00 3.14 N ATOM 0 H GLN A 5 -2.754 4.246 6.483 1.00 0.61 H new ATOM 0 HA GLN A 5 -0.275 4.873 7.558 1.00 0.72 H new ATOM 0 HB2 GLN A 5 -2.714 3.983 8.448 1.00 0.89 H new ATOM 0 HB3 GLN A 5 -1.787 2.502 8.584 1.00 0.89 H new ATOM 0 HG2 GLN A 5 -1.561 3.579 10.701 1.00 1.53 H new ATOM 0 HG3 GLN A 5 -0.032 3.848 9.888 1.00 1.53 H new ATOM 0 HE21 GLN A 5 -3.251 5.394 10.491 1.00 3.14 H new ATOM 0 HE22 GLN A 5 -2.647 7.051 10.395 1.00 3.14 H new ATOM 67 N ALA A 6 -0.353 1.878 6.195 1.00 0.46 N ATOM 68 CA ALA A 6 0.544 0.894 5.605 1.00 0.39 C ATOM 69 C ALA A 6 1.554 1.626 4.731 1.00 0.34 C ATOM 70 O ALA A 6 2.765 1.569 4.947 1.00 0.46 O ATOM 71 CB ALA A 6 -0.244 -0.119 4.762 1.00 0.51 C ATOM 0 H ALA A 6 -1.342 1.718 6.002 1.00 0.46 H new ATOM 0 HA ALA A 6 1.057 0.347 6.396 1.00 0.39 H new ATOM 0 HB1 ALA A 6 0.444 -0.846 4.330 1.00 0.51 H new ATOM 0 HB2 ALA A 6 -0.967 -0.635 5.394 1.00 0.51 H new ATOM 0 HB3 ALA A 6 -0.769 0.403 3.963 1.00 0.51 H new ATOM 77 N ALA A 7 1.034 2.325 3.731 1.00 0.35 N ATOM 78 CA ALA A 7 1.849 2.931 2.701 1.00 0.42 C ATOM 79 C ALA A 7 2.748 4.060 3.204 1.00 0.46 C ATOM 80 O ALA A 7 3.805 4.291 2.617 1.00 0.50 O ATOM 81 CB ALA A 7 0.964 3.267 1.504 1.00 0.43 C ATOM 0 H ALA A 7 0.033 2.485 3.616 1.00 0.35 H new ATOM 0 HA ALA A 7 2.591 2.210 2.358 1.00 0.42 H new ATOM 0 HB1 ALA A 7 1.569 3.725 0.721 1.00 0.43 H new ATOM 0 HB2 ALA A 7 0.507 2.354 1.122 1.00 0.43 H new ATOM 0 HB3 ALA A 7 0.183 3.962 1.812 1.00 0.43 H new ATOM 87 N ILE A 8 2.422 4.680 4.341 1.00 0.62 N ATOM 88 CA ILE A 8 3.305 5.606 5.012 1.00 0.68 C ATOM 89 C ILE A 8 4.638 4.893 5.255 1.00 0.56 C ATOM 90 O ILE A 8 5.699 5.480 5.065 1.00 0.56 O ATOM 91 CB ILE A 8 2.629 6.096 6.317 1.00 0.94 C ATOM 92 CG1 ILE A 8 1.984 7.488 6.196 1.00 1.15 C ATOM 93 CG2 ILE A 8 3.610 6.164 7.483 1.00 0.97 C ATOM 94 CD1 ILE A 8 0.549 7.443 5.692 1.00 1.67 C ATOM 0 H ILE A 8 1.529 4.545 4.816 1.00 0.62 H new ATOM 0 HA ILE A 8 3.503 6.493 4.410 1.00 0.68 H new ATOM 0 HB ILE A 8 1.853 5.353 6.501 1.00 0.94 H new ATOM 0 HG12 ILE A 8 2.005 7.977 7.170 1.00 1.15 H new ATOM 0 HG13 ILE A 8 2.581 8.100 5.520 1.00 1.15 H new ATOM 0 HG21 ILE A 8 3.091 6.513 8.376 1.00 0.97 H new ATOM 0 HG22 ILE A 8 4.025 5.173 7.668 1.00 0.97 H new ATOM 0 HG23 ILE A 8 4.417 6.855 7.240 1.00 0.97 H new ATOM 0 HD11 ILE A 8 0.153 8.457 5.630 1.00 1.67 H new ATOM 0 HD12 ILE A 8 0.525 6.983 4.704 1.00 1.67 H new ATOM 0 HD13 ILE A 8 -0.060 6.857 6.380 1.00 1.67 H new ATOM 106 N GLN A 9 4.600 3.631 5.697 1.00 0.57 N ATOM 107 CA GLN A 9 5.794 2.967 6.195 1.00 0.61 C ATOM 108 C GLN A 9 6.606 2.366 5.039 1.00 0.54 C ATOM 109 O GLN A 9 7.708 1.867 5.271 1.00 0.63 O ATOM 110 CB GLN A 9 5.395 1.923 7.242 1.00 0.71 C ATOM 111 CG GLN A 9 6.597 1.482 8.093 1.00 0.82 C ATOM 112 CD GLN A 9 6.951 0.012 7.943 1.00 2.10 C ATOM 113 OE1 GLN A 9 6.329 -0.853 8.556 1.00 3.04 O ATOM 114 NE2 GLN A 9 7.937 -0.298 7.113 1.00 3.46 N ATOM 0 H GLN A 9 3.757 3.058 5.717 1.00 0.57 H new ATOM 0 HA GLN A 9 6.445 3.694 6.680 1.00 0.61 H new ATOM 0 HB2 GLN A 9 4.622 2.335 7.890 1.00 0.71 H new ATOM 0 HB3 GLN A 9 4.964 1.055 6.744 1.00 0.71 H new ATOM 0 HG2 GLN A 9 7.464 2.084 7.820 1.00 0.82 H new ATOM 0 HG3 GLN A 9 6.383 1.689 9.142 1.00 0.82 H new ATOM 0 HE21 GLN A 9 8.437 0.440 6.617 1.00 3.46 H new ATOM 0 HE22 GLN A 9 8.196 -1.274 6.971 1.00 3.46 H new ATOM 123 N CYS A 10 6.099 2.428 3.801 1.00 0.45 N ATOM 124 CA CYS A 10 6.841 2.056 2.592 1.00 0.41 C ATOM 125 C CYS A 10 6.937 0.531 2.472 1.00 0.39 C ATOM 126 O CYS A 10 8.005 -0.010 2.198 1.00 0.56 O ATOM 127 CB CYS A 10 8.226 2.741 2.593 1.00 0.56 C ATOM 128 SG CYS A 10 8.984 3.275 1.043 1.00 0.72 S ATOM 0 H CYS A 10 5.148 2.743 3.610 1.00 0.45 H new ATOM 0 HA CYS A 10 6.306 2.408 1.710 1.00 0.41 H new ATOM 0 HB2 CYS A 10 8.150 3.619 3.234 1.00 0.56 H new ATOM 0 HB3 CYS A 10 8.924 2.055 3.073 1.00 0.56 H new ATOM 133 N VAL A 11 5.830 -0.186 2.699 1.00 0.34 N ATOM 134 CA VAL A 11 5.769 -1.643 2.746 1.00 0.37 C ATOM 135 C VAL A 11 4.576 -2.136 1.925 1.00 0.33 C ATOM 136 O VAL A 11 3.435 -2.000 2.371 1.00 0.30 O ATOM 137 CB VAL A 11 5.658 -2.182 4.174 1.00 0.39 C ATOM 138 CG1 VAL A 11 6.896 -2.969 4.611 1.00 0.51 C ATOM 139 CG2 VAL A 11 5.399 -1.071 5.165 1.00 0.44 C ATOM 0 H VAL A 11 4.923 0.252 2.860 1.00 0.34 H new ATOM 0 HA VAL A 11 6.703 -2.017 2.326 1.00 0.37 H new ATOM 0 HB VAL A 11 4.810 -2.867 4.164 1.00 0.39 H new ATOM 0 HG11 VAL A 11 6.759 -3.326 5.632 1.00 0.51 H new ATOM 0 HG12 VAL A 11 7.040 -3.820 3.945 1.00 0.51 H new ATOM 0 HG13 VAL A 11 7.772 -2.322 4.568 1.00 0.51 H new ATOM 0 HG21 VAL A 11 5.326 -1.489 6.169 1.00 0.44 H new ATOM 0 HG22 VAL A 11 6.219 -0.353 5.130 1.00 0.44 H new ATOM 0 HG23 VAL A 11 4.465 -0.568 4.912 1.00 0.44 H new ATOM 149 N GLU A 12 4.815 -2.725 0.753 1.00 0.40 N ATOM 150 CA GLU A 12 3.741 -3.282 -0.068 1.00 0.43 C ATOM 151 C GLU A 12 2.925 -4.256 0.768 1.00 0.37 C ATOM 152 O GLU A 12 1.695 -4.229 0.799 1.00 0.44 O ATOM 153 CB GLU A 12 4.313 -4.010 -1.285 1.00 0.57 C ATOM 154 CG GLU A 12 4.652 -3.085 -2.460 1.00 0.78 C ATOM 155 CD GLU A 12 5.211 -3.916 -3.593 1.00 0.86 C ATOM 156 OE1 GLU A 12 4.583 -4.931 -3.948 1.00 1.60 O ATOM 157 OE2 GLU A 12 6.344 -3.634 -4.034 1.00 2.23 O ATOM 0 H GLU A 12 5.746 -2.829 0.350 1.00 0.40 H new ATOM 0 HA GLU A 12 3.107 -2.467 -0.417 1.00 0.43 H new ATOM 0 HB2 GLU A 12 5.214 -4.546 -0.985 1.00 0.57 H new ATOM 0 HB3 GLU A 12 3.594 -4.758 -1.620 1.00 0.57 H new ATOM 0 HG2 GLU A 12 3.760 -2.551 -2.789 1.00 0.78 H new ATOM 0 HG3 GLU A 12 5.378 -2.333 -2.150 1.00 0.78 H new ATOM 164 N SER A 13 3.647 -5.098 1.488 1.00 0.33 N ATOM 165 CA SER A 13 3.035 -6.128 2.295 1.00 0.44 C ATOM 166 C SER A 13 2.104 -5.551 3.361 1.00 0.60 C ATOM 167 O SER A 13 1.127 -6.188 3.753 1.00 1.18 O ATOM 168 CB SER A 13 4.113 -7.020 2.906 1.00 0.50 C ATOM 169 OG SER A 13 5.178 -7.218 1.986 1.00 1.53 O ATOM 0 H SER A 13 4.666 -5.084 1.527 1.00 0.33 H new ATOM 0 HA SER A 13 2.408 -6.738 1.645 1.00 0.44 H new ATOM 0 HB2 SER A 13 4.495 -6.565 3.820 1.00 0.50 H new ATOM 0 HB3 SER A 13 3.682 -7.982 3.185 1.00 0.50 H new ATOM 0 HG SER A 13 5.861 -7.790 2.394 1.00 1.53 H new ATOM 175 N ALA A 14 2.373 -4.329 3.826 1.00 0.25 N ATOM 176 CA ALA A 14 1.443 -3.702 4.737 1.00 0.27 C ATOM 177 C ALA A 14 0.112 -3.518 4.017 1.00 0.27 C ATOM 178 O ALA A 14 -0.895 -3.992 4.517 1.00 0.36 O ATOM 179 CB ALA A 14 1.998 -2.422 5.356 1.00 0.31 C ATOM 0 H ALA A 14 3.199 -3.779 3.592 1.00 0.25 H new ATOM 0 HA ALA A 14 1.278 -4.350 5.597 1.00 0.27 H new ATOM 0 HB1 ALA A 14 1.257 -1.994 6.031 1.00 0.31 H new ATOM 0 HB2 ALA A 14 2.907 -2.651 5.912 1.00 0.31 H new ATOM 0 HB3 ALA A 14 2.227 -1.706 4.567 1.00 0.31 H new ATOM 185 N CYS A 15 0.081 -2.910 2.827 1.00 0.25 N ATOM 186 CA CYS A 15 -1.165 -2.752 2.078 1.00 0.30 C ATOM 187 C CYS A 15 -1.813 -4.115 1.847 1.00 0.30 C ATOM 188 O CYS A 15 -3.014 -4.261 2.051 1.00 0.32 O ATOM 189 CB CYS A 15 -0.883 -2.183 0.682 1.00 0.38 C ATOM 190 SG CYS A 15 -0.090 -0.582 0.521 1.00 0.70 S ATOM 0 H CYS A 15 0.903 -2.521 2.365 1.00 0.25 H new ATOM 0 HA CYS A 15 -1.809 -2.089 2.656 1.00 0.30 H new ATOM 0 HB2 CYS A 15 -0.264 -2.908 0.153 1.00 0.38 H new ATOM 0 HB3 CYS A 15 -1.835 -2.130 0.153 1.00 0.38 H new ATOM 195 N GLU A 16 -1.025 -5.092 1.390 1.00 0.34 N ATOM 196 CA GLU A 16 -1.474 -6.441 1.059 1.00 0.41 C ATOM 197 C GLU A 16 -2.370 -7.016 2.166 1.00 0.48 C ATOM 198 O GLU A 16 -3.387 -7.654 1.895 1.00 0.63 O ATOM 199 CB GLU A 16 -0.224 -7.302 0.813 1.00 0.48 C ATOM 200 CG GLU A 16 -0.472 -8.759 0.417 1.00 1.25 C ATOM 201 CD GLU A 16 -0.811 -8.991 -1.041 1.00 2.44 C ATOM 202 OE1 GLU A 16 -1.204 -8.043 -1.760 1.00 3.92 O ATOM 203 OE2 GLU A 16 -0.780 -10.179 -1.410 1.00 3.08 O ATOM 0 H GLU A 16 -0.026 -4.958 1.236 1.00 0.34 H new ATOM 0 HA GLU A 16 -2.088 -6.429 0.159 1.00 0.41 H new ATOM 0 HB2 GLU A 16 0.368 -6.830 0.028 1.00 0.48 H new ATOM 0 HB3 GLU A 16 0.382 -7.292 1.719 1.00 0.48 H new ATOM 0 HG2 GLU A 16 0.417 -9.340 0.662 1.00 1.25 H new ATOM 0 HG3 GLU A 16 -1.286 -9.149 1.028 1.00 1.25 H new ATOM 210 N SER A 17 -1.976 -6.816 3.419 1.00 0.52 N ATOM 211 CA SER A 17 -2.696 -7.349 4.562 1.00 0.65 C ATOM 212 C SER A 17 -3.710 -6.338 5.119 1.00 0.69 C ATOM 213 O SER A 17 -4.771 -6.721 5.610 1.00 1.34 O ATOM 214 CB SER A 17 -1.672 -7.807 5.604 1.00 0.80 C ATOM 215 OG SER A 17 -0.668 -6.820 5.791 1.00 1.75 O ATOM 0 H SER A 17 -1.146 -6.278 3.668 1.00 0.52 H new ATOM 0 HA SER A 17 -3.294 -8.209 4.259 1.00 0.65 H new ATOM 0 HB2 SER A 17 -2.174 -8.006 6.551 1.00 0.80 H new ATOM 0 HB3 SER A 17 -1.214 -8.743 5.284 1.00 0.80 H new ATOM 0 HG SER A 17 -0.048 -6.836 5.032 1.00 1.75 H new ATOM 221 N LEU A 18 -3.355 -5.057 5.111 1.00 0.36 N ATOM 222 CA LEU A 18 -4.068 -3.974 5.772 1.00 0.39 C ATOM 223 C LEU A 18 -5.310 -3.564 4.983 1.00 0.48 C ATOM 224 O LEU A 18 -6.369 -3.326 5.558 1.00 0.78 O ATOM 225 CB LEU A 18 -3.097 -2.799 5.968 1.00 0.55 C ATOM 226 CG LEU A 18 -3.709 -1.604 6.701 1.00 0.71 C ATOM 227 CD1 LEU A 18 -4.414 -2.057 7.986 1.00 0.77 C ATOM 228 CD2 LEU A 18 -2.619 -0.605 7.096 1.00 1.67 C ATOM 0 H LEU A 18 -2.522 -4.732 4.619 1.00 0.36 H new ATOM 0 HA LEU A 18 -4.425 -4.308 6.746 1.00 0.39 H new ATOM 0 HB2 LEU A 18 -2.228 -3.148 6.525 1.00 0.55 H new ATOM 0 HB3 LEU A 18 -2.739 -2.470 4.993 1.00 0.55 H new ATOM 0 HG LEU A 18 -4.426 -1.139 6.024 1.00 0.71 H new ATOM 0 HD11 LEU A 18 -4.842 -1.191 8.491 1.00 0.77 H new ATOM 0 HD12 LEU A 18 -5.208 -2.761 7.737 1.00 0.77 H new ATOM 0 HD13 LEU A 18 -3.694 -2.542 8.645 1.00 0.77 H new ATOM 0 HD21 LEU A 18 -3.071 0.239 7.617 1.00 1.67 H new ATOM 0 HD22 LEU A 18 -1.899 -1.093 7.753 1.00 1.67 H new ATOM 0 HD23 LEU A 18 -2.110 -0.249 6.200 1.00 1.67 H new ATOM 240 N CYS A 19 -5.186 -3.448 3.667 1.00 0.34 N ATOM 241 CA CYS A 19 -6.309 -3.109 2.807 1.00 0.36 C ATOM 242 C CYS A 19 -7.060 -4.404 2.514 1.00 0.61 C ATOM 243 O CYS A 19 -6.548 -5.486 2.803 1.00 0.93 O ATOM 244 CB CYS A 19 -5.809 -2.500 1.489 1.00 0.26 C ATOM 245 SG CYS A 19 -4.902 -0.947 1.618 1.00 0.38 S ATOM 0 H CYS A 19 -4.307 -3.586 3.169 1.00 0.34 H new ATOM 0 HA CYS A 19 -6.954 -2.379 3.296 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -5.167 -3.231 0.997 1.00 0.26 H new ATOM 0 HB3 CYS A 19 -6.669 -2.341 0.838 1.00 0.26 H new ATOM 250 N THR A 20 -8.240 -4.313 1.898 1.00 0.57 N ATOM 251 CA THR A 20 -8.888 -5.481 1.334 1.00 0.67 C ATOM 252 C THR A 20 -8.079 -5.891 0.109 1.00 0.56 C ATOM 253 O THR A 20 -7.029 -6.493 0.277 1.00 0.79 O ATOM 254 CB THR A 20 -10.378 -5.266 1.039 1.00 0.86 C ATOM 255 OG1 THR A 20 -11.099 -4.894 2.198 1.00 1.49 O ATOM 256 CG2 THR A 20 -10.965 -6.592 0.530 1.00 1.29 C ATOM 0 H THR A 20 -8.759 -3.443 1.781 1.00 0.57 H new ATOM 0 HA THR A 20 -8.896 -6.292 2.062 1.00 0.67 H new ATOM 0 HB THR A 20 -10.464 -4.466 0.304 1.00 0.86 H new ATOM 0 HG1 THR A 20 -12.043 -4.765 1.969 1.00 1.49 H new ATOM 0 HG21 THR A 20 -12.025 -6.461 0.314 1.00 1.29 H new ATOM 0 HG22 THR A 20 -10.444 -6.896 -0.378 1.00 1.29 H new ATOM 0 HG23 THR A 20 -10.842 -7.361 1.293 1.00 1.29 H new ATOM 264 N GLU A 21 -8.526 -5.572 -1.111 1.00 0.49 N ATOM 265 CA GLU A 21 -7.967 -6.048 -2.366 1.00 0.56 C ATOM 266 C GLU A 21 -8.866 -5.545 -3.491 1.00 0.73 C ATOM 267 O GLU A 21 -10.045 -5.274 -3.250 1.00 1.03 O ATOM 268 CB GLU A 21 -7.905 -7.585 -2.384 1.00 0.79 C ATOM 269 CG GLU A 21 -6.984 -8.126 -3.483 1.00 1.38 C ATOM 270 CD GLU A 21 -6.339 -9.446 -3.116 1.00 2.35 C ATOM 271 OE1 GLU A 21 -6.844 -10.126 -2.199 1.00 3.78 O ATOM 272 OE2 GLU A 21 -5.313 -9.761 -3.754 1.00 2.69 O ATOM 0 H GLU A 21 -9.321 -4.948 -1.248 1.00 0.49 H new ATOM 0 HA GLU A 21 -6.950 -5.675 -2.490 1.00 0.56 H new ATOM 0 HB2 GLU A 21 -7.556 -7.942 -1.415 1.00 0.79 H new ATOM 0 HB3 GLU A 21 -8.909 -7.984 -2.528 1.00 0.79 H new ATOM 0 HG2 GLU A 21 -7.557 -8.251 -4.401 1.00 1.38 H new ATOM 0 HG3 GLU A 21 -6.205 -7.392 -3.691 1.00 1.38 H new ATOM 279 N GLY A 22 -8.317 -5.390 -4.691 1.00 1.05 N ATOM 280 CA GLY A 22 -9.036 -5.144 -5.932 1.00 1.49 C ATOM 281 C GLY A 22 -9.083 -3.654 -6.239 1.00 1.66 C ATOM 282 O GLY A 22 -9.191 -3.252 -7.395 1.00 2.90 O ATOM 0 H GLY A 22 -7.307 -5.435 -4.829 1.00 1.05 H new ATOM 0 HA2 GLY A 22 -8.550 -5.674 -6.751 1.00 1.49 H new ATOM 0 HA3 GLY A 22 -10.050 -5.537 -5.855 1.00 1.49 H new ATOM 286 N GLU A 23 -9.009 -2.843 -5.189 1.00 0.95 N ATOM 287 CA GLU A 23 -9.292 -1.414 -5.212 1.00 0.85 C ATOM 288 C GLU A 23 -8.721 -0.797 -3.934 1.00 0.62 C ATOM 289 O GLU A 23 -7.930 0.145 -3.974 1.00 0.60 O ATOM 290 CB GLU A 23 -10.814 -1.166 -5.316 1.00 1.26 C ATOM 291 CG GLU A 23 -11.186 -0.230 -6.478 1.00 2.21 C ATOM 292 CD GLU A 23 -11.302 -0.954 -7.799 1.00 3.94 C ATOM 293 OE1 GLU A 23 -12.346 -1.625 -7.965 1.00 4.91 O ATOM 294 OE2 GLU A 23 -10.386 -0.855 -8.640 1.00 5.15 O ATOM 0 H GLU A 23 -8.740 -3.177 -4.264 1.00 0.95 H new ATOM 0 HA GLU A 23 -8.828 -0.951 -6.083 1.00 0.85 H new ATOM 0 HB2 GLU A 23 -11.325 -2.120 -5.446 1.00 1.26 H new ATOM 0 HB3 GLU A 23 -11.173 -0.737 -4.380 1.00 1.26 H new ATOM 0 HG2 GLU A 23 -12.133 0.261 -6.254 1.00 2.21 H new ATOM 0 HG3 GLU A 23 -10.433 0.553 -6.563 1.00 2.21 H new ATOM 301 N ASP A 24 -9.092 -1.358 -2.777 1.00 0.55 N ATOM 302 CA ASP A 24 -8.627 -0.853 -1.495 1.00 0.49 C ATOM 303 C ASP A 24 -7.113 -0.881 -1.475 1.00 0.38 C ATOM 304 O ASP A 24 -6.468 0.130 -1.204 1.00 0.44 O ATOM 305 CB ASP A 24 -9.159 -1.725 -0.359 1.00 0.54 C ATOM 306 CG ASP A 24 -9.156 -0.999 0.966 1.00 0.67 C ATOM 307 OD1 ASP A 24 -9.661 0.141 1.026 1.00 1.89 O ATOM 308 OD2 ASP A 24 -8.790 -1.645 1.964 1.00 1.61 O ATOM 0 H ASP A 24 -9.714 -2.163 -2.710 1.00 0.55 H new ATOM 0 HA ASP A 24 -8.988 0.166 -1.359 1.00 0.49 H new ATOM 0 HB2 ASP A 24 -10.174 -2.045 -0.594 1.00 0.54 H new ATOM 0 HB3 ASP A 24 -8.551 -2.626 -0.279 1.00 0.54 H new ATOM 313 N ARG A 25 -6.565 -2.053 -1.820 1.00 0.29 N ATOM 314 CA ARG A 25 -5.137 -2.197 -2.004 1.00 0.24 C ATOM 315 C ARG A 25 -4.679 -1.151 -3.000 1.00 0.25 C ATOM 316 O ARG A 25 -3.803 -0.376 -2.656 1.00 0.33 O ATOM 317 CB ARG A 25 -4.716 -3.595 -2.487 1.00 0.34 C ATOM 318 CG ARG A 25 -4.601 -4.541 -1.295 1.00 0.41 C ATOM 319 CD ARG A 25 -4.171 -5.965 -1.668 1.00 0.54 C ATOM 320 NE ARG A 25 -4.627 -6.867 -0.605 1.00 0.59 N ATOM 321 CZ ARG A 25 -4.650 -8.202 -0.624 1.00 0.96 C ATOM 322 NH1 ARG A 25 -3.743 -8.878 -1.315 1.00 1.19 N ATOM 323 NH2 ARG A 25 -5.611 -8.833 0.045 1.00 1.57 N ATOM 0 H ARG A 25 -7.099 -2.908 -1.975 1.00 0.29 H new ATOM 0 HA ARG A 25 -4.664 -2.060 -1.032 1.00 0.24 H new ATOM 0 HB2 ARG A 25 -5.447 -3.979 -3.199 1.00 0.34 H new ATOM 0 HB3 ARG A 25 -3.762 -3.537 -3.010 1.00 0.34 H new ATOM 0 HG2 ARG A 25 -3.883 -4.130 -0.586 1.00 0.41 H new ATOM 0 HG3 ARG A 25 -5.563 -4.585 -0.785 1.00 0.41 H new ATOM 0 HD2 ARG A 25 -4.603 -6.255 -2.626 1.00 0.54 H new ATOM 0 HD3 ARG A 25 -3.088 -6.020 -1.777 1.00 0.54 H new ATOM 0 HE ARG A 25 -4.966 -6.423 0.248 1.00 0.59 H new ATOM 0 HH11 ARG A 25 -3.022 -8.378 -1.836 1.00 1.19 H new ATOM 0 HH12 ARG A 25 -3.766 -9.898 -1.326 1.00 1.19 H new ATOM 0 HH21 ARG A 25 -6.311 -8.298 0.559 1.00 1.57 H new ATOM 0 HH22 ARG A 25 -5.648 -9.852 0.044 1.00 1.57 H new ATOM 337 N THR A 26 -5.263 -1.117 -4.198 1.00 0.27 N ATOM 338 CA THR A 26 -4.792 -0.295 -5.297 1.00 0.29 C ATOM 339 C THR A 26 -4.314 1.081 -4.847 1.00 0.27 C ATOM 340 O THR A 26 -3.150 1.397 -5.073 1.00 0.30 O ATOM 341 CB THR A 26 -5.843 -0.245 -6.410 1.00 0.35 C ATOM 342 OG1 THR A 26 -6.212 -1.582 -6.714 1.00 0.59 O ATOM 343 CG2 THR A 26 -5.282 0.442 -7.653 1.00 0.60 C ATOM 0 H THR A 26 -6.088 -1.670 -4.429 1.00 0.27 H new ATOM 0 HA THR A 26 -3.901 -0.766 -5.713 1.00 0.29 H new ATOM 0 HB THR A 26 -6.710 0.328 -6.081 1.00 0.35 H new ATOM 0 HG1 THR A 26 -6.887 -1.582 -7.424 1.00 0.59 H new ATOM 0 HG21 THR A 26 -6.045 0.466 -8.431 1.00 0.60 H new ATOM 0 HG22 THR A 26 -4.986 1.461 -7.403 1.00 0.60 H new ATOM 0 HG23 THR A 26 -4.414 -0.110 -8.013 1.00 0.60 H new ATOM 351 N GLY A 27 -5.155 1.865 -4.168 1.00 0.31 N ATOM 352 CA GLY A 27 -4.755 3.201 -3.737 1.00 0.38 C ATOM 353 C GLY A 27 -3.450 3.178 -2.931 1.00 0.34 C ATOM 354 O GLY A 27 -2.537 3.975 -3.149 1.00 0.47 O ATOM 0 H GLY A 27 -6.105 1.600 -3.909 1.00 0.31 H new ATOM 0 HA2 GLY A 27 -4.631 3.842 -4.610 1.00 0.38 H new ATOM 0 HA3 GLY A 27 -5.548 3.639 -3.131 1.00 0.38 H new ATOM 358 N CYS A 28 -3.365 2.252 -1.983 1.00 0.28 N ATOM 359 CA CYS A 28 -2.235 2.080 -1.080 1.00 0.27 C ATOM 360 C CYS A 28 -1.004 1.592 -1.827 1.00 0.28 C ATOM 361 O CYS A 28 0.107 2.073 -1.630 1.00 0.37 O ATOM 362 CB CYS A 28 -2.637 1.041 -0.038 1.00 0.26 C ATOM 363 SG CYS A 28 -1.488 0.725 1.305 1.00 0.46 S ATOM 0 H CYS A 28 -4.110 1.575 -1.817 1.00 0.28 H new ATOM 0 HA CYS A 28 -1.987 3.035 -0.617 1.00 0.27 H new ATOM 0 HB2 CYS A 28 -3.586 1.352 0.398 1.00 0.26 H new ATOM 0 HB3 CYS A 28 -2.817 0.099 -0.555 1.00 0.26 H new ATOM 368 N TYR A 29 -1.214 0.589 -2.669 1.00 0.25 N ATOM 369 CA TYR A 29 -0.160 -0.193 -3.279 1.00 0.25 C ATOM 370 C TYR A 29 0.506 0.778 -4.252 1.00 0.24 C ATOM 371 O TYR A 29 1.703 1.012 -4.159 1.00 0.25 O ATOM 372 CB TYR A 29 -0.799 -1.406 -3.983 1.00 0.31 C ATOM 373 CG TYR A 29 -0.136 -2.743 -3.708 1.00 0.40 C ATOM 374 CD1 TYR A 29 -0.643 -3.487 -2.627 1.00 0.54 C ATOM 375 CD2 TYR A 29 0.770 -3.349 -4.599 1.00 0.64 C ATOM 376 CE1 TYR A 29 -0.305 -4.837 -2.467 1.00 0.64 C ATOM 377 CE2 TYR A 29 1.096 -4.712 -4.447 1.00 0.85 C ATOM 378 CZ TYR A 29 0.531 -5.465 -3.400 1.00 0.78 C ATOM 379 OH TYR A 29 0.692 -6.819 -3.346 1.00 1.20 O ATOM 0 H TYR A 29 -2.149 0.293 -2.951 1.00 0.25 H new ATOM 0 HA TYR A 29 0.574 -0.597 -2.581 1.00 0.25 H new ATOM 0 HB2 TYR A 29 -1.845 -1.470 -3.682 1.00 0.31 H new ATOM 0 HB3 TYR A 29 -0.787 -1.228 -5.058 1.00 0.31 H new ATOM 0 HD1 TYR A 29 -1.300 -3.012 -1.913 1.00 0.54 H new ATOM 0 HD2 TYR A 29 1.214 -2.771 -5.396 1.00 0.64 H new ATOM 0 HE1 TYR A 29 -0.689 -5.394 -1.625 1.00 0.64 H new ATOM 0 HE2 TYR A 29 1.782 -5.181 -5.137 1.00 0.85 H new ATOM 0 HH TYR A 29 0.004 -7.207 -2.766 1.00 1.20 H new ATOM 389 N MET A 30 -0.301 1.416 -5.108 1.00 0.26 N ATOM 390 CA MET A 30 0.105 2.456 -6.044 1.00 0.31 C ATOM 391 C MET A 30 1.039 3.470 -5.391 1.00 0.30 C ATOM 392 O MET A 30 2.021 3.882 -6.005 1.00 0.34 O ATOM 393 CB MET A 30 -1.126 3.194 -6.571 1.00 0.45 C ATOM 394 CG MET A 30 -1.896 2.381 -7.614 1.00 0.55 C ATOM 395 SD MET A 30 -1.195 2.400 -9.277 1.00 1.26 S ATOM 396 CE MET A 30 -1.463 4.125 -9.747 1.00 2.95 C ATOM 0 H MET A 30 -1.298 1.208 -5.165 1.00 0.26 H new ATOM 0 HA MET A 30 0.636 1.968 -6.861 1.00 0.31 H new ATOM 0 HB2 MET A 30 -1.788 3.430 -5.738 1.00 0.45 H new ATOM 0 HB3 MET A 30 -0.816 4.142 -7.011 1.00 0.45 H new ATOM 0 HG2 MET A 30 -1.955 1.347 -7.274 1.00 0.55 H new ATOM 0 HG3 MET A 30 -2.917 2.759 -7.664 1.00 0.55 H new ATOM 0 HE1 MET A 30 -1.386 4.223 -10.830 1.00 2.95 H new ATOM 0 HE2 MET A 30 -2.455 4.440 -9.424 1.00 2.95 H new ATOM 0 HE3 MET A 30 -0.710 4.753 -9.271 1.00 2.95 H new ATOM 406 N TYR A 31 0.727 3.905 -4.171 1.00 0.31 N ATOM 407 CA TYR A 31 1.555 4.868 -3.467 1.00 0.34 C ATOM 408 C TYR A 31 2.979 4.343 -3.359 1.00 0.30 C ATOM 409 O TYR A 31 3.912 4.918 -3.914 1.00 0.36 O ATOM 410 CB TYR A 31 0.973 5.127 -2.077 1.00 0.38 C ATOM 411 CG TYR A 31 1.628 6.271 -1.342 1.00 0.52 C ATOM 412 CD1 TYR A 31 2.898 6.143 -0.744 1.00 0.58 C ATOM 413 CD2 TYR A 31 0.890 7.445 -1.133 1.00 1.13 C ATOM 414 CE1 TYR A 31 3.476 7.240 -0.078 1.00 0.85 C ATOM 415 CE2 TYR A 31 1.426 8.498 -0.383 1.00 1.38 C ATOM 416 CZ TYR A 31 2.741 8.423 0.092 1.00 1.10 C ATOM 417 OH TYR A 31 3.346 9.577 0.490 1.00 1.49 O ATOM 0 H TYR A 31 -0.097 3.601 -3.653 1.00 0.31 H new ATOM 0 HA TYR A 31 1.572 5.807 -4.021 1.00 0.34 H new ATOM 0 HB2 TYR A 31 -0.093 5.333 -2.173 1.00 0.38 H new ATOM 0 HB3 TYR A 31 1.070 4.221 -1.479 1.00 0.38 H new ATOM 0 HD1 TYR A 31 3.428 5.203 -0.797 1.00 0.58 H new ATOM 0 HD2 TYR A 31 -0.100 7.537 -1.554 1.00 1.13 H new ATOM 0 HE1 TYR A 31 4.485 7.171 0.302 1.00 0.85 H new ATOM 0 HE2 TYR A 31 0.825 9.369 -0.170 1.00 1.38 H new ATOM 0 HH TYR A 31 2.678 10.292 0.552 1.00 1.49 H new ATOM 427 N ILE A 32 3.144 3.242 -2.638 1.00 0.26 N ATOM 428 CA ILE A 32 4.439 2.638 -2.364 1.00 0.27 C ATOM 429 C ILE A 32 5.123 2.362 -3.696 1.00 0.25 C ATOM 430 O ILE A 32 6.281 2.687 -3.917 1.00 0.28 O ATOM 431 CB ILE A 32 4.219 1.343 -1.571 1.00 0.31 C ATOM 432 CG1 ILE A 32 3.405 1.650 -0.305 1.00 0.54 C ATOM 433 CG2 ILE A 32 5.550 0.662 -1.216 1.00 0.57 C ATOM 434 CD1 ILE A 32 3.131 0.360 0.445 1.00 0.31 C ATOM 0 H ILE A 32 2.365 2.734 -2.219 1.00 0.26 H new ATOM 0 HA ILE A 32 5.072 3.299 -1.772 1.00 0.27 H new ATOM 0 HB ILE A 32 3.662 0.645 -2.196 1.00 0.31 H new ATOM 0 HG12 ILE A 32 3.952 2.345 0.332 1.00 0.54 H new ATOM 0 HG13 ILE A 32 2.466 2.134 -0.572 1.00 0.54 H new ATOM 0 HG21 ILE A 32 5.353 -0.251 -0.655 1.00 0.57 H new ATOM 0 HG22 ILE A 32 6.089 0.417 -2.131 1.00 0.57 H new ATOM 0 HG23 ILE A 32 6.154 1.337 -0.610 1.00 0.57 H new ATOM 0 HD11 ILE A 32 2.553 0.577 1.344 1.00 0.31 H new ATOM 0 HD12 ILE A 32 2.567 -0.319 -0.194 1.00 0.31 H new ATOM 0 HD13 ILE A 32 4.076 -0.106 0.725 1.00 0.31 H new ATOM 446 N TYR A 33 4.345 1.825 -4.614 1.00 0.26 N ATOM 447 CA TYR A 33 4.727 1.442 -5.950 1.00 0.31 C ATOM 448 C TYR A 33 5.225 2.657 -6.746 1.00 0.40 C ATOM 449 O TYR A 33 5.926 2.501 -7.741 1.00 0.51 O ATOM 450 CB TYR A 33 3.473 0.804 -6.538 1.00 0.31 C ATOM 451 CG TYR A 33 3.584 0.153 -7.895 1.00 0.38 C ATOM 452 CD1 TYR A 33 3.596 0.917 -9.077 1.00 0.61 C ATOM 453 CD2 TYR A 33 3.536 -1.252 -7.965 1.00 0.72 C ATOM 454 CE1 TYR A 33 3.602 0.271 -10.324 1.00 0.74 C ATOM 455 CE2 TYR A 33 3.513 -1.893 -9.210 1.00 0.86 C ATOM 456 CZ TYR A 33 3.530 -1.130 -10.385 1.00 0.73 C ATOM 457 OH TYR A 33 3.732 -1.786 -11.565 1.00 1.12 O ATOM 0 H TYR A 33 3.361 1.633 -4.428 1.00 0.26 H new ATOM 0 HA TYR A 33 5.563 0.743 -5.975 1.00 0.31 H new ATOM 0 HB2 TYR A 33 3.119 0.051 -5.834 1.00 0.31 H new ATOM 0 HB3 TYR A 33 2.703 1.573 -6.598 1.00 0.31 H new ATOM 0 HD1 TYR A 33 3.601 1.996 -9.025 1.00 0.61 H new ATOM 0 HD2 TYR A 33 3.517 -1.837 -7.057 1.00 0.72 H new ATOM 0 HE1 TYR A 33 3.662 0.850 -11.234 1.00 0.74 H new ATOM 0 HE2 TYR A 33 3.482 -2.971 -9.264 1.00 0.86 H new ATOM 0 HH TYR A 33 3.646 -2.752 -11.421 1.00 1.12 H new ATOM 467 N SER A 34 4.853 3.875 -6.348 1.00 0.43 N ATOM 468 CA SER A 34 5.340 5.113 -6.939 1.00 0.57 C ATOM 469 C SER A 34 6.424 5.788 -6.088 1.00 0.39 C ATOM 470 O SER A 34 7.111 6.669 -6.604 1.00 0.57 O ATOM 471 CB SER A 34 4.162 6.065 -7.148 1.00 0.89 C ATOM 472 OG SER A 34 3.128 5.421 -7.882 1.00 1.53 O ATOM 0 H SER A 34 4.190 4.026 -5.588 1.00 0.43 H new ATOM 0 HA SER A 34 5.802 4.867 -7.895 1.00 0.57 H new ATOM 0 HB2 SER A 34 3.779 6.397 -6.183 1.00 0.89 H new ATOM 0 HB3 SER A 34 4.496 6.955 -7.682 1.00 0.89 H new ATOM 0 HG SER A 34 2.578 4.887 -7.272 1.00 1.53 H new ATOM 478 N ASN A 35 6.553 5.435 -4.802 1.00 0.33 N ATOM 479 CA ASN A 35 7.381 6.182 -3.842 1.00 0.37 C ATOM 480 C ASN A 35 8.628 5.440 -3.392 1.00 0.48 C ATOM 481 O ASN A 35 9.692 6.042 -3.248 1.00 0.93 O ATOM 482 CB ASN A 35 6.585 6.542 -2.576 1.00 0.49 C ATOM 483 CG ASN A 35 5.712 7.774 -2.749 1.00 0.64 C ATOM 484 OD1 ASN A 35 6.099 8.881 -2.384 1.00 0.82 O ATOM 485 ND2 ASN A 35 4.522 7.598 -3.297 1.00 0.74 N ATOM 0 H ASN A 35 6.087 4.623 -4.397 1.00 0.33 H new ATOM 0 HA ASN A 35 7.685 7.075 -4.389 1.00 0.37 H new ATOM 0 HB2 ASN A 35 5.957 5.696 -2.296 1.00 0.49 H new ATOM 0 HB3 ASN A 35 7.280 6.709 -1.753 1.00 0.49 H new ATOM 0 HD21 ASN A 35 3.897 8.394 -3.427 1.00 0.74 H new ATOM 0 HD22 ASN A 35 4.228 6.666 -3.590 1.00 0.74 H new ATOM 492 N CYS A 36 8.463 4.164 -3.080 1.00 0.32 N ATOM 493 CA CYS A 36 9.447 3.300 -2.452 1.00 0.34 C ATOM 494 C CYS A 36 10.356 2.724 -3.539 1.00 0.41 C ATOM 495 O CYS A 36 9.924 2.592 -4.684 1.00 0.55 O ATOM 496 CB CYS A 36 8.701 2.155 -1.747 1.00 0.35 C ATOM 497 SG CYS A 36 9.327 1.607 -0.148 1.00 0.87 S ATOM 0 H CYS A 36 7.587 3.677 -3.270 1.00 0.32 H new ATOM 0 HA CYS A 36 10.046 3.855 -1.730 1.00 0.34 H new ATOM 0 HB2 CYS A 36 7.664 2.462 -1.614 1.00 0.35 H new ATOM 0 HB3 CYS A 36 8.695 1.296 -2.417 1.00 0.35 H new ATOM 502 N PRO A 37 11.598 2.340 -3.231 1.00 0.49 N ATOM 503 CA PRO A 37 12.339 1.412 -4.069 1.00 0.61 C ATOM 504 C PRO A 37 11.620 0.052 -4.043 1.00 0.73 C ATOM 505 O PRO A 37 10.819 -0.194 -3.141 1.00 0.94 O ATOM 506 CB PRO A 37 13.732 1.328 -3.442 1.00 0.86 C ATOM 507 CG PRO A 37 13.450 1.614 -1.970 1.00 0.85 C ATOM 508 CD PRO A 37 12.293 2.605 -1.994 1.00 0.60 C ATOM 0 HA PRO A 37 12.408 1.724 -5.111 1.00 0.61 H new ATOM 0 HB2 PRO A 37 14.183 0.346 -3.585 1.00 0.86 H new ATOM 0 HB3 PRO A 37 14.416 2.059 -3.874 1.00 0.86 H new ATOM 0 HG2 PRO A 37 13.183 0.704 -1.432 1.00 0.85 H new ATOM 0 HG3 PRO A 37 14.324 2.034 -1.472 1.00 0.85 H new ATOM 0 HD2 PRO A 37 11.637 2.466 -1.135 1.00 0.60 H new ATOM 0 HD3 PRO A 37 12.653 3.633 -1.956 1.00 0.60 H new ATOM 516 N PRO A 38 11.880 -0.852 -4.999 1.00 0.81 N ATOM 517 CA PRO A 38 12.789 -0.693 -6.127 1.00 0.86 C ATOM 518 C PRO A 38 12.234 0.253 -7.196 1.00 0.80 C ATOM 519 O PRO A 38 12.960 0.616 -8.120 1.00 1.12 O ATOM 520 CB PRO A 38 12.961 -2.106 -6.694 1.00 1.17 C ATOM 521 CG PRO A 38 11.622 -2.774 -6.374 1.00 1.27 C ATOM 522 CD PRO A 38 11.272 -2.172 -5.014 1.00 1.09 C ATOM 0 HA PRO A 38 13.732 -0.247 -5.810 1.00 0.86 H new ATOM 0 HB2 PRO A 38 13.157 -2.089 -7.766 1.00 1.17 H new ATOM 0 HB3 PRO A 38 13.795 -2.629 -6.226 1.00 1.17 H new ATOM 0 HG2 PRO A 38 10.865 -2.548 -7.125 1.00 1.27 H new ATOM 0 HG3 PRO A 38 11.710 -3.859 -6.327 1.00 1.27 H new ATOM 0 HD2 PRO A 38 10.192 -2.107 -4.881 1.00 1.09 H new ATOM 0 HD3 PRO A 38 11.657 -2.789 -4.202 1.00 1.09 H new ATOM 530 N TYR A 39 10.963 0.645 -7.094 1.00 0.78 N ATOM 531 CA TYR A 39 10.332 1.527 -8.059 1.00 1.02 C ATOM 532 C TYR A 39 11.127 2.818 -8.159 1.00 1.32 C ATOM 533 O TYR A 39 11.689 3.111 -9.210 1.00 1.69 O ATOM 534 CB TYR A 39 8.868 1.794 -7.697 1.00 1.29 C ATOM 535 CG TYR A 39 8.093 0.537 -7.386 1.00 1.50 C ATOM 536 CD1 TYR A 39 8.082 0.015 -6.078 1.00 1.22 C ATOM 537 CD2 TYR A 39 7.426 -0.140 -8.418 1.00 2.29 C ATOM 538 CE1 TYR A 39 7.470 -1.220 -5.823 1.00 1.58 C ATOM 539 CE2 TYR A 39 6.780 -1.353 -8.149 1.00 2.74 C ATOM 540 CZ TYR A 39 6.807 -1.898 -6.857 1.00 2.32 C ATOM 541 OH TYR A 39 6.255 -3.124 -6.654 1.00 2.79 O ATOM 0 H TYR A 39 10.346 0.355 -6.335 1.00 0.78 H new ATOM 0 HA TYR A 39 10.330 1.041 -9.035 1.00 1.02 H new ATOM 0 HB2 TYR A 39 8.829 2.459 -6.835 1.00 1.29 H new ATOM 0 HB3 TYR A 39 8.385 2.315 -8.524 1.00 1.29 H new ATOM 0 HD1 TYR A 39 8.545 0.566 -5.272 1.00 1.22 H new ATOM 0 HD2 TYR A 39 7.411 0.273 -9.416 1.00 2.29 H new ATOM 0 HE1 TYR A 39 7.509 -1.649 -4.833 1.00 1.58 H new ATOM 0 HE2 TYR A 39 6.259 -1.871 -8.940 1.00 2.74 H new ATOM 0 HH TYR A 39 6.563 -3.483 -5.796 1.00 2.79 H new ATOM 551 N VAL A 40 11.183 3.588 -7.079 1.00 1.39 N ATOM 552 CA VAL A 40 11.990 4.784 -7.019 1.00 2.02 C ATOM 553 C VAL A 40 13.458 4.407 -6.844 1.00 3.69 C ATOM 554 O VAL A 40 13.816 3.754 -5.870 1.00 4.98 O ATOM 555 CB VAL A 40 11.434 5.672 -5.915 1.00 1.20 C ATOM 556 CG1 VAL A 40 12.279 6.924 -5.721 1.00 2.02 C ATOM 557 CG2 VAL A 40 10.002 6.050 -6.305 1.00 2.17 C ATOM 558 OXT VAL A 40 14.307 4.908 -7.578 1.00 4.42 O ATOM 0 H VAL A 40 10.666 3.393 -6.222 1.00 1.39 H new ATOM 0 HA VAL A 40 11.946 5.355 -7.946 1.00 2.02 H new ATOM 0 HB VAL A 40 11.450 5.133 -4.968 1.00 1.20 H new ATOM 0 HG11 VAL A 40 11.850 7.532 -4.925 1.00 2.02 H new ATOM 0 HG12 VAL A 40 13.296 6.639 -5.452 1.00 2.02 H new ATOM 0 HG13 VAL A 40 12.296 7.498 -6.647 1.00 2.02 H new ATOM 0 HG21 VAL A 40 9.571 6.688 -5.534 1.00 2.17 H new ATOM 0 HG22 VAL A 40 10.013 6.585 -7.255 1.00 2.17 H new ATOM 0 HG23 VAL A 40 9.401 5.146 -6.405 1.00 2.17 H new TER 568 VAL A 40