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+ -149:sc= 0.341 (180deg=0.104) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -1.53 X(o=-1.5,f=-1.4) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 78:sc= 0.925 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot -158:sc= 1.24 USER MOD Single : A 30 MET CE :methyl -168:sc= 0 (180deg=-0.186) 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= 0.915 K(o=0.92,f=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.206 1.790 8.269 1.00 4.12 N ATOM 2 CA ASP A 1 -9.162 2.449 7.461 1.00 2.57 C ATOM 3 C ASP A 1 -7.799 2.148 8.044 1.00 2.04 C ATOM 4 O ASP A 1 -7.703 1.637 9.155 1.00 3.18 O ATOM 5 CB ASP A 1 -9.299 3.971 7.369 1.00 2.44 C ATOM 6 CG ASP A 1 -9.034 4.623 8.705 1.00 3.14 C ATOM 7 OD1 ASP A 1 -9.705 4.242 9.683 1.00 4.03 O ATOM 8 OD2 ASP A 1 -8.159 5.509 8.769 1.00 3.60 O ATOM 0 H1 ASP A 1 -11.009 1.536 7.659 1.00 4.12 H new ATOM 0 H2 ASP A 1 -9.817 0.930 8.704 1.00 4.12 H new ATOM 0 H3 ASP A 1 -10.530 2.439 9.014 1.00 4.12 H new ATOM 0 HA ASP A 1 -9.282 2.047 6.455 1.00 2.57 H new ATOM 0 HB2 ASP A 1 -8.600 4.358 6.627 1.00 2.44 H new ATOM 0 HB3 ASP A 1 -10.301 4.229 7.028 1.00 2.44 H new ATOM 15 N ALA A 2 -6.766 2.504 7.288 1.00 0.97 N ATOM 16 CA ALA A 2 -5.358 2.290 7.559 1.00 0.77 C ATOM 17 C ALA A 2 -4.543 2.464 6.282 1.00 0.91 C ATOM 18 O ALA A 2 -3.409 2.923 6.333 1.00 1.19 O ATOM 19 CB ALA A 2 -5.150 0.859 8.004 1.00 1.08 C ATOM 0 H ALA A 2 -6.908 2.987 6.401 1.00 0.97 H new ATOM 0 HA ALA A 2 -5.046 3.004 8.321 1.00 0.77 H new ATOM 0 HB1 ALA A 2 -4.093 0.692 8.209 1.00 1.08 H new ATOM 0 HB2 ALA A 2 -5.729 0.671 8.908 1.00 1.08 H new ATOM 0 HB3 ALA A 2 -5.478 0.181 7.216 1.00 1.08 H new ATOM 25 N CYS A 3 -5.111 2.025 5.159 1.00 0.79 N ATOM 26 CA CYS A 3 -4.444 1.795 3.884 1.00 0.74 C ATOM 27 C CYS A 3 -3.309 2.773 3.603 1.00 0.69 C ATOM 28 O CYS A 3 -2.149 2.364 3.572 1.00 0.54 O ATOM 29 CB CYS A 3 -5.480 1.874 2.759 1.00 0.86 C ATOM 30 SG CYS A 3 -6.303 0.305 2.485 1.00 0.72 S ATOM 0 H CYS A 3 -6.107 1.809 5.116 1.00 0.79 H new ATOM 0 HA CYS A 3 -3.991 0.805 3.935 1.00 0.74 H new ATOM 0 HB2 CYS A 3 -6.222 2.634 3.004 1.00 0.86 H new ATOM 0 HB3 CYS A 3 -4.991 2.191 1.838 1.00 0.86 H new ATOM 35 N GLU A 4 -3.600 4.056 3.407 1.00 0.89 N ATOM 36 CA GLU A 4 -2.553 5.003 3.058 1.00 0.97 C ATOM 37 C GLU A 4 -1.473 5.044 4.145 1.00 0.84 C ATOM 38 O GLU A 4 -0.283 5.046 3.838 1.00 0.74 O ATOM 39 CB GLU A 4 -3.139 6.385 2.768 1.00 1.37 C ATOM 40 CG GLU A 4 -4.267 6.310 1.728 1.00 2.08 C ATOM 41 CD GLU A 4 -5.631 6.370 2.377 1.00 2.64 C ATOM 42 OE1 GLU A 4 -6.007 5.391 3.051 1.00 3.73 O ATOM 43 OE2 GLU A 4 -6.292 7.423 2.215 1.00 3.34 O ATOM 0 H GLU A 4 -4.535 4.456 3.483 1.00 0.89 H new ATOM 0 HA GLU A 4 -2.071 4.665 2.140 1.00 0.97 H new ATOM 0 HB2 GLU A 4 -3.522 6.820 3.691 1.00 1.37 H new ATOM 0 HB3 GLU A 4 -2.352 7.047 2.406 1.00 1.37 H new ATOM 0 HG2 GLU A 4 -4.164 7.132 1.020 1.00 2.08 H new ATOM 0 HG3 GLU A 4 -4.176 5.385 1.158 1.00 2.08 H new ATOM 50 N GLN A 5 -1.874 5.029 5.416 1.00 0.92 N ATOM 51 CA GLN A 5 -0.943 4.972 6.530 1.00 0.89 C ATOM 52 C GLN A 5 -0.045 3.733 6.431 1.00 0.66 C ATOM 53 O GLN A 5 1.148 3.811 6.739 1.00 0.61 O ATOM 54 CB GLN A 5 -1.681 5.014 7.875 1.00 1.13 C ATOM 55 CG GLN A 5 -0.751 5.603 8.939 1.00 1.99 C ATOM 56 CD GLN A 5 -1.351 5.521 10.333 1.00 2.15 C ATOM 57 OE1 GLN A 5 -1.782 6.521 10.896 1.00 3.39 O ATOM 58 NE2 GLN A 5 -1.350 4.342 10.932 1.00 2.30 N ATOM 0 H GLN A 5 -2.854 5.056 5.697 1.00 0.92 H new ATOM 0 HA GLN A 5 -0.305 5.854 6.476 1.00 0.89 H new ATOM 0 HB2 GLN A 5 -2.584 5.618 7.789 1.00 1.13 H new ATOM 0 HB3 GLN A 5 -1.994 4.011 8.163 1.00 1.13 H new ATOM 0 HG2 GLN A 5 0.200 5.071 8.923 1.00 1.99 H new ATOM 0 HG3 GLN A 5 -0.538 6.644 8.697 1.00 1.99 H new ATOM 0 HE21 GLN A 5 -0.987 3.523 10.445 1.00 2.30 H new ATOM 0 HE22 GLN A 5 -1.713 4.252 11.881 1.00 2.30 H new ATOM 67 N ALA A 6 -0.595 2.588 6.015 1.00 0.61 N ATOM 68 CA ALA A 6 0.212 1.402 5.758 1.00 0.53 C ATOM 69 C ALA A 6 1.283 1.761 4.741 1.00 0.34 C ATOM 70 O ALA A 6 2.475 1.546 4.955 1.00 0.44 O ATOM 71 CB ALA A 6 -0.639 0.255 5.203 1.00 0.58 C ATOM 0 H ALA A 6 -1.594 2.462 5.851 1.00 0.61 H new ATOM 0 HA ALA A 6 0.656 1.071 6.697 1.00 0.53 H new ATOM 0 HB1 ALA A 6 -0.006 -0.614 5.023 1.00 0.58 H new ATOM 0 HB2 ALA A 6 -1.414 -0.005 5.924 1.00 0.58 H new ATOM 0 HB3 ALA A 6 -1.103 0.566 4.267 1.00 0.58 H new ATOM 77 N ALA A 7 0.846 2.323 3.619 1.00 0.24 N ATOM 78 CA ALA A 7 1.738 2.606 2.518 1.00 0.38 C ATOM 79 C ALA A 7 2.773 3.668 2.844 1.00 0.45 C ATOM 80 O ALA A 7 3.889 3.625 2.326 1.00 0.54 O ATOM 81 CB ALA A 7 0.951 2.892 1.252 1.00 0.53 C ATOM 0 H ALA A 7 -0.125 2.589 3.455 1.00 0.24 H new ATOM 0 HA ALA A 7 2.327 1.708 2.333 1.00 0.38 H new ATOM 0 HB1 ALA A 7 1.641 3.103 0.435 1.00 0.53 H new ATOM 0 HB2 ALA A 7 0.342 2.024 0.998 1.00 0.53 H new ATOM 0 HB3 ALA A 7 0.304 3.755 1.413 1.00 0.53 H new ATOM 87 N ILE A 8 2.457 4.573 3.761 1.00 0.49 N ATOM 88 CA ILE A 8 3.422 5.477 4.344 1.00 0.61 C ATOM 89 C ILE A 8 4.592 4.677 4.927 1.00 0.56 C ATOM 90 O ILE A 8 5.745 5.073 4.760 1.00 0.71 O ATOM 91 CB ILE A 8 2.707 6.399 5.353 1.00 0.72 C ATOM 92 CG1 ILE A 8 2.472 7.796 4.762 1.00 0.99 C ATOM 93 CG2 ILE A 8 3.432 6.540 6.687 1.00 0.78 C ATOM 94 CD1 ILE A 8 1.258 7.806 3.835 1.00 1.10 C ATOM 0 H ILE A 8 1.511 4.696 4.121 1.00 0.49 H new ATOM 0 HA ILE A 8 3.861 6.133 3.592 1.00 0.61 H new ATOM 0 HB ILE A 8 1.754 5.908 5.552 1.00 0.72 H new ATOM 0 HG12 ILE A 8 2.323 8.515 5.568 1.00 0.99 H new ATOM 0 HG13 ILE A 8 3.357 8.114 4.210 1.00 0.99 H new ATOM 0 HG21 ILE A 8 2.866 7.204 7.340 1.00 0.78 H new ATOM 0 HG22 ILE A 8 3.524 5.561 7.156 1.00 0.78 H new ATOM 0 HG23 ILE A 8 4.425 6.957 6.519 1.00 0.78 H new ATOM 0 HD11 ILE A 8 1.117 8.809 3.432 1.00 1.10 H new ATOM 0 HD12 ILE A 8 1.420 7.105 3.016 1.00 1.10 H new ATOM 0 HD13 ILE A 8 0.370 7.512 4.395 1.00 1.10 H new ATOM 106 N GLN A 9 4.349 3.527 5.562 1.00 0.45 N ATOM 107 CA GLN A 9 5.444 2.741 6.121 1.00 0.51 C ATOM 108 C GLN A 9 6.295 2.109 5.005 1.00 0.54 C ATOM 109 O GLN A 9 7.362 1.575 5.296 1.00 0.70 O ATOM 110 CB GLN A 9 4.942 1.698 7.129 1.00 0.51 C ATOM 111 CG GLN A 9 6.089 1.159 8.012 1.00 0.59 C ATOM 112 CD GLN A 9 6.306 -0.343 7.896 1.00 2.32 C ATOM 113 OE1 GLN A 9 5.528 -1.137 8.414 1.00 3.42 O ATOM 114 NE2 GLN A 9 7.358 -0.755 7.201 1.00 3.56 N ATOM 0 H GLN A 9 3.420 3.128 5.699 1.00 0.45 H new ATOM 0 HA GLN A 9 6.090 3.420 6.677 1.00 0.51 H new ATOM 0 HB2 GLN A 9 4.174 2.143 7.762 1.00 0.51 H new ATOM 0 HB3 GLN A 9 4.475 0.871 6.595 1.00 0.51 H new ATOM 0 HG2 GLN A 9 7.013 1.671 7.742 1.00 0.59 H new ATOM 0 HG3 GLN A 9 5.880 1.406 9.053 1.00 0.59 H new ATOM 0 HE21 GLN A 9 7.990 -0.074 6.780 1.00 3.56 H new ATOM 0 HE22 GLN A 9 7.535 -1.753 7.087 1.00 3.56 H new ATOM 123 N CYS A 10 5.870 2.185 3.734 1.00 0.45 N ATOM 124 CA CYS A 10 6.704 1.847 2.585 1.00 0.45 C ATOM 125 C CYS A 10 6.802 0.327 2.455 1.00 0.48 C ATOM 126 O CYS A 10 7.888 -0.250 2.344 1.00 0.62 O ATOM 127 CB CYS A 10 8.072 2.546 2.701 1.00 0.62 C ATOM 128 SG CYS A 10 8.885 3.114 1.197 1.00 0.73 S ATOM 0 H CYS A 10 4.929 2.486 3.480 1.00 0.45 H new ATOM 0 HA CYS A 10 6.253 2.213 1.663 1.00 0.45 H new ATOM 0 HB2 CYS A 10 7.948 3.409 3.355 1.00 0.62 H new ATOM 0 HB3 CYS A 10 8.752 1.859 3.205 1.00 0.62 H new ATOM 133 N VAL A 11 5.644 -0.338 2.490 1.00 0.44 N ATOM 134 CA VAL A 11 5.518 -1.788 2.571 1.00 0.50 C ATOM 135 C VAL A 11 4.355 -2.298 1.722 1.00 0.49 C ATOM 136 O VAL A 11 3.196 -2.166 2.120 1.00 0.46 O ATOM 137 CB VAL A 11 5.318 -2.266 4.011 1.00 0.53 C ATOM 138 CG1 VAL A 11 6.430 -3.213 4.470 1.00 0.70 C ATOM 139 CG2 VAL A 11 5.200 -1.116 4.985 1.00 0.55 C ATOM 0 H VAL A 11 4.742 0.137 2.462 1.00 0.44 H new ATOM 0 HA VAL A 11 6.455 -2.193 2.188 1.00 0.50 H new ATOM 0 HB VAL A 11 4.377 -2.815 4.007 1.00 0.53 H new ATOM 0 HG11 VAL A 11 6.242 -3.524 5.498 1.00 0.70 H new ATOM 0 HG12 VAL A 11 6.450 -4.090 3.824 1.00 0.70 H new ATOM 0 HG13 VAL A 11 7.390 -2.700 4.416 1.00 0.70 H new ATOM 0 HG21 VAL A 11 5.059 -1.506 5.993 1.00 0.55 H new ATOM 0 HG22 VAL A 11 6.109 -0.516 4.952 1.00 0.55 H new ATOM 0 HG23 VAL A 11 4.346 -0.495 4.714 1.00 0.55 H new ATOM 149 N GLU A 12 4.648 -3.007 0.637 1.00 0.55 N ATOM 150 CA GLU A 12 3.621 -3.779 -0.056 1.00 0.62 C ATOM 151 C GLU A 12 2.955 -4.686 0.964 1.00 0.49 C ATOM 152 O GLU A 12 1.739 -4.794 1.050 1.00 0.61 O ATOM 153 CB GLU A 12 4.247 -4.698 -1.098 1.00 0.86 C ATOM 154 CG GLU A 12 4.575 -4.040 -2.433 1.00 0.90 C ATOM 155 CD GLU A 12 5.057 -5.153 -3.334 1.00 1.17 C ATOM 156 OE1 GLU A 12 4.222 -6.012 -3.689 1.00 2.21 O ATOM 157 OE2 GLU A 12 6.288 -5.291 -3.478 1.00 1.68 O ATOM 0 H GLU A 12 5.578 -3.064 0.221 1.00 0.55 H new ATOM 0 HA GLU A 12 2.925 -3.088 -0.532 1.00 0.62 H new ATOM 0 HB2 GLU A 12 5.163 -5.119 -0.684 1.00 0.86 H new ATOM 0 HB3 GLU A 12 3.568 -5.531 -1.279 1.00 0.86 H new ATOM 0 HG2 GLU A 12 3.697 -3.549 -2.853 1.00 0.90 H new ATOM 0 HG3 GLU A 12 5.341 -3.274 -2.314 1.00 0.90 H new ATOM 164 N SER A 13 3.800 -5.320 1.764 1.00 0.37 N ATOM 165 CA SER A 13 3.395 -6.295 2.748 1.00 0.50 C ATOM 166 C SER A 13 2.477 -5.716 3.816 1.00 0.55 C ATOM 167 O SER A 13 1.799 -6.468 4.514 1.00 1.05 O ATOM 168 CB SER A 13 4.656 -6.909 3.371 1.00 0.68 C ATOM 169 OG SER A 13 4.483 -8.278 3.666 1.00 1.80 O ATOM 0 H SER A 13 4.807 -5.162 1.741 1.00 0.37 H new ATOM 0 HA SER A 13 2.808 -7.066 2.248 1.00 0.50 H new ATOM 0 HB2 SER A 13 5.495 -6.788 2.686 1.00 0.68 H new ATOM 0 HB3 SER A 13 4.910 -6.370 4.284 1.00 0.68 H new ATOM 0 HG SER A 13 5.307 -8.634 4.060 1.00 1.80 H new ATOM 175 N ALA A 14 2.463 -4.398 3.980 1.00 0.25 N ATOM 176 CA ALA A 14 1.488 -3.781 4.844 1.00 0.26 C ATOM 177 C ALA A 14 0.180 -3.767 4.072 1.00 0.31 C ATOM 178 O ALA A 14 -0.804 -4.309 4.560 1.00 0.37 O ATOM 179 CB ALA A 14 1.943 -2.395 5.294 1.00 0.32 C ATOM 0 H ALA A 14 3.110 -3.751 3.529 1.00 0.25 H new ATOM 0 HA ALA A 14 1.359 -4.339 5.771 1.00 0.26 H new ATOM 0 HB1 ALA A 14 1.186 -1.957 5.944 1.00 0.32 H new ATOM 0 HB2 ALA A 14 2.884 -2.480 5.838 1.00 0.32 H new ATOM 0 HB3 ALA A 14 2.085 -1.758 4.421 1.00 0.32 H new ATOM 185 N CYS A 15 0.167 -3.231 2.845 1.00 0.38 N ATOM 186 CA CYS A 15 -1.072 -3.108 2.082 1.00 0.42 C ATOM 187 C CYS A 15 -1.727 -4.475 1.926 1.00 0.42 C ATOM 188 O CYS A 15 -2.913 -4.638 2.168 1.00 0.46 O ATOM 189 CB CYS A 15 -0.789 -2.578 0.675 1.00 0.54 C ATOM 190 SG CYS A 15 -0.113 -0.923 0.536 1.00 0.79 S ATOM 0 H CYS A 15 0.996 -2.879 2.366 1.00 0.38 H new ATOM 0 HA CYS A 15 -1.724 -2.422 2.622 1.00 0.42 H new ATOM 0 HB2 CYS A 15 -0.097 -3.266 0.189 1.00 0.54 H new ATOM 0 HB3 CYS A 15 -1.720 -2.610 0.110 1.00 0.54 H new ATOM 195 N GLU A 16 -0.943 -5.477 1.548 1.00 0.44 N ATOM 196 CA GLU A 16 -1.377 -6.849 1.349 1.00 0.54 C ATOM 197 C GLU A 16 -2.048 -7.434 2.607 1.00 0.67 C ATOM 198 O GLU A 16 -2.768 -8.427 2.521 1.00 1.27 O ATOM 199 CB GLU A 16 -0.133 -7.658 0.959 1.00 0.56 C ATOM 200 CG GLU A 16 -0.465 -8.958 0.209 1.00 1.37 C ATOM 201 CD GLU A 16 0.303 -10.140 0.759 1.00 1.77 C ATOM 202 OE1 GLU A 16 1.468 -9.924 1.162 1.00 2.92 O ATOM 203 OE2 GLU A 16 -0.280 -11.240 0.832 1.00 2.54 O ATOM 0 H GLU A 16 0.052 -5.348 1.365 1.00 0.44 H new ATOM 0 HA GLU A 16 -2.133 -6.891 0.565 1.00 0.54 H new ATOM 0 HB2 GLU A 16 0.512 -7.041 0.334 1.00 0.56 H new ATOM 0 HB3 GLU A 16 0.432 -7.900 1.859 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -1.535 -9.155 0.281 1.00 1.37 H new ATOM 0 HG3 GLU A 16 -0.234 -8.836 -0.849 1.00 1.37 H new ATOM 210 N SER A 17 -1.764 -6.860 3.778 1.00 0.47 N ATOM 211 CA SER A 17 -2.236 -7.323 5.066 1.00 0.62 C ATOM 212 C SER A 17 -3.175 -6.309 5.716 1.00 0.73 C ATOM 213 O SER A 17 -3.389 -6.395 6.923 1.00 1.67 O ATOM 214 CB SER A 17 -1.007 -7.578 5.954 1.00 0.79 C ATOM 215 OG SER A 17 -1.247 -8.634 6.863 1.00 2.02 O ATOM 0 H SER A 17 -1.176 -6.029 3.848 1.00 0.47 H new ATOM 0 HA SER A 17 -2.809 -8.241 4.939 1.00 0.62 H new ATOM 0 HB2 SER A 17 -0.147 -7.820 5.330 1.00 0.79 H new ATOM 0 HB3 SER A 17 -0.757 -6.671 6.504 1.00 0.79 H new ATOM 0 HG SER A 17 -0.450 -8.778 7.415 1.00 2.02 H new ATOM 221 N LEU A 18 -3.674 -5.319 4.977 1.00 0.46 N ATOM 222 CA LEU A 18 -4.260 -4.141 5.608 1.00 0.33 C ATOM 223 C LEU A 18 -5.324 -3.511 4.722 1.00 0.49 C ATOM 224 O LEU A 18 -6.335 -3.017 5.219 1.00 0.96 O ATOM 225 CB LEU A 18 -3.112 -3.180 5.948 1.00 0.56 C ATOM 226 CG LEU A 18 -3.400 -2.002 6.880 1.00 0.47 C ATOM 227 CD1 LEU A 18 -4.485 -2.298 7.922 1.00 0.69 C ATOM 228 CD2 LEU A 18 -2.111 -1.703 7.657 1.00 1.07 C ATOM 0 H LEU A 18 -3.684 -5.309 3.957 1.00 0.46 H new ATOM 0 HA LEU A 18 -4.781 -4.411 6.527 1.00 0.33 H new ATOM 0 HB2 LEU A 18 -2.309 -3.767 6.394 1.00 0.56 H new ATOM 0 HB3 LEU A 18 -2.729 -2.776 5.011 1.00 0.56 H new ATOM 0 HG LEU A 18 -3.745 -1.175 6.259 1.00 0.47 H new ATOM 0 HD11 LEU A 18 -4.637 -1.419 8.548 1.00 0.69 H new ATOM 0 HD12 LEU A 18 -5.417 -2.549 7.416 1.00 0.69 H new ATOM 0 HD13 LEU A 18 -4.173 -3.137 8.544 1.00 0.69 H new ATOM 0 HD21 LEU A 18 -2.280 -0.865 8.334 1.00 1.07 H new ATOM 0 HD22 LEU A 18 -1.821 -2.582 8.233 1.00 1.07 H new ATOM 0 HD23 LEU A 18 -1.315 -1.449 6.957 1.00 1.07 H new ATOM 240 N CYS A 19 -5.141 -3.577 3.410 1.00 0.30 N ATOM 241 CA CYS A 19 -6.163 -3.289 2.426 1.00 0.31 C ATOM 242 C CYS A 19 -6.576 -4.625 1.828 1.00 0.53 C ATOM 243 O CYS A 19 -5.741 -5.507 1.622 1.00 0.93 O ATOM 244 CB CYS A 19 -5.627 -2.447 1.286 1.00 0.24 C ATOM 245 SG CYS A 19 -4.801 -0.932 1.771 1.00 0.32 S ATOM 0 H CYS A 19 -4.248 -3.841 2.994 1.00 0.30 H new ATOM 0 HA CYS A 19 -6.978 -2.749 2.908 1.00 0.31 H new ATOM 0 HB2 CYS A 19 -4.929 -3.052 0.707 1.00 0.24 H new ATOM 0 HB3 CYS A 19 -6.455 -2.193 0.624 1.00 0.24 H new ATOM 250 N THR A 20 -7.847 -4.760 1.501 1.00 0.44 N ATOM 251 CA THR A 20 -8.464 -6.018 1.176 1.00 0.48 C ATOM 252 C THR A 20 -7.997 -6.542 -0.179 1.00 0.50 C ATOM 253 O THR A 20 -7.281 -7.538 -0.213 1.00 0.97 O ATOM 254 CB THR A 20 -9.982 -5.850 1.259 1.00 0.65 C ATOM 255 OG1 THR A 20 -10.325 -5.094 2.409 1.00 1.31 O ATOM 256 CG2 THR A 20 -10.575 -7.253 1.304 1.00 1.49 C ATOM 0 H THR A 20 -8.492 -3.971 1.455 1.00 0.44 H new ATOM 0 HA THR A 20 -8.159 -6.777 1.896 1.00 0.48 H new ATOM 0 HB THR A 20 -10.377 -5.307 0.401 1.00 0.65 H new ATOM 0 HG1 THR A 20 -10.166 -4.143 2.235 1.00 1.31 H new ATOM 0 HG21 THR A 20 -11.661 -7.187 1.364 1.00 1.49 H new ATOM 0 HG22 THR A 20 -10.294 -7.796 0.402 1.00 1.49 H new ATOM 0 HG23 THR A 20 -10.195 -7.781 2.179 1.00 1.49 H new ATOM 264 N GLU A 21 -8.428 -5.882 -1.261 1.00 0.43 N ATOM 265 CA GLU A 21 -8.193 -6.124 -2.679 1.00 0.52 C ATOM 266 C GLU A 21 -9.458 -5.656 -3.408 1.00 0.75 C ATOM 267 O GLU A 21 -10.547 -6.146 -3.111 1.00 1.20 O ATOM 268 CB GLU A 21 -7.852 -7.595 -2.973 1.00 0.60 C ATOM 269 CG GLU A 21 -7.541 -7.907 -4.440 1.00 1.25 C ATOM 270 CD GLU A 21 -6.491 -6.975 -5.006 1.00 2.59 C ATOM 271 OE1 GLU A 21 -5.293 -7.159 -4.709 1.00 3.22 O ATOM 272 OE2 GLU A 21 -6.898 -6.034 -5.722 1.00 4.06 O ATOM 0 H GLU A 21 -9.025 -5.064 -1.140 1.00 0.43 H new ATOM 0 HA GLU A 21 -7.321 -5.571 -3.028 1.00 0.52 H new ATOM 0 HB2 GLU A 21 -6.993 -7.881 -2.366 1.00 0.60 H new ATOM 0 HB3 GLU A 21 -8.689 -8.217 -2.654 1.00 0.60 H new ATOM 0 HG2 GLU A 21 -7.196 -8.937 -4.527 1.00 1.25 H new ATOM 0 HG3 GLU A 21 -8.454 -7.826 -5.030 1.00 1.25 H new ATOM 279 N GLY A 22 -9.326 -4.685 -4.308 1.00 0.92 N ATOM 280 CA GLY A 22 -10.420 -4.038 -5.013 1.00 1.30 C ATOM 281 C GLY A 22 -10.469 -2.578 -4.596 1.00 1.55 C ATOM 282 O GLY A 22 -11.236 -2.220 -3.704 1.00 3.02 O ATOM 0 H GLY A 22 -8.414 -4.315 -4.574 1.00 0.92 H new ATOM 0 HA2 GLY A 22 -10.276 -4.119 -6.090 1.00 1.30 H new ATOM 0 HA3 GLY A 22 -11.364 -4.530 -4.779 1.00 1.30 H new ATOM 286 N GLU A 23 -9.569 -1.776 -5.163 1.00 0.77 N ATOM 287 CA GLU A 23 -9.342 -0.352 -4.947 1.00 0.74 C ATOM 288 C GLU A 23 -8.520 -0.161 -3.678 1.00 0.49 C ATOM 289 O GLU A 23 -7.546 0.590 -3.664 1.00 0.56 O ATOM 290 CB GLU A 23 -10.620 0.501 -4.947 1.00 1.14 C ATOM 291 CG GLU A 23 -10.268 1.985 -4.763 1.00 2.60 C ATOM 292 CD GLU A 23 -11.481 2.862 -4.593 1.00 3.10 C ATOM 293 OE1 GLU A 23 -12.390 2.466 -3.835 1.00 3.80 O ATOM 294 OE2 GLU A 23 -11.467 3.981 -5.142 1.00 3.74 O ATOM 0 H GLU A 23 -8.917 -2.147 -5.854 1.00 0.77 H new ATOM 0 HA GLU A 23 -8.781 0.019 -5.805 1.00 0.74 H new ATOM 0 HB2 GLU A 23 -11.159 0.361 -5.884 1.00 1.14 H new ATOM 0 HB3 GLU A 23 -11.283 0.175 -4.146 1.00 1.14 H new ATOM 0 HG2 GLU A 23 -9.623 2.094 -3.891 1.00 2.60 H new ATOM 0 HG3 GLU A 23 -9.698 2.327 -5.627 1.00 2.60 H new ATOM 301 N ASP A 24 -8.924 -0.857 -2.622 1.00 0.37 N ATOM 302 CA ASP A 24 -8.374 -0.721 -1.288 1.00 0.40 C ATOM 303 C ASP A 24 -6.876 -0.887 -1.395 1.00 0.34 C ATOM 304 O ASP A 24 -6.094 -0.001 -1.054 1.00 0.44 O ATOM 305 CB ASP A 24 -9.000 -1.826 -0.416 1.00 0.57 C ATOM 306 CG ASP A 24 -9.095 -1.568 1.072 1.00 0.92 C ATOM 307 OD1 ASP A 24 -8.987 -0.414 1.519 1.00 1.44 O ATOM 308 OD2 ASP A 24 -9.344 -2.562 1.786 1.00 2.32 O ATOM 0 H ASP A 24 -9.668 -1.553 -2.678 1.00 0.37 H new ATOM 0 HA ASP A 24 -8.591 0.249 -0.840 1.00 0.40 H new ATOM 0 HB2 ASP A 24 -10.006 -2.021 -0.789 1.00 0.57 H new ATOM 0 HB3 ASP A 24 -8.423 -2.739 -0.564 1.00 0.57 H new ATOM 313 N ARG A 25 -6.482 -2.054 -1.912 1.00 0.29 N ATOM 314 CA ARG A 25 -5.090 -2.289 -2.184 1.00 0.29 C ATOM 315 C ARG A 25 -4.624 -1.272 -3.200 1.00 0.29 C ATOM 316 O ARG A 25 -3.696 -0.556 -2.873 1.00 0.34 O ATOM 317 CB ARG A 25 -4.794 -3.715 -2.635 1.00 0.36 C ATOM 318 CG ARG A 25 -4.780 -4.619 -1.408 1.00 0.38 C ATOM 319 CD ARG A 25 -4.535 -6.048 -1.850 1.00 0.58 C ATOM 320 NE ARG A 25 -4.634 -6.975 -0.724 1.00 0.52 N ATOM 321 CZ ARG A 25 -4.459 -8.295 -0.869 1.00 0.75 C ATOM 322 NH1 ARG A 25 -4.288 -8.805 -2.094 1.00 1.24 N ATOM 323 NH2 ARG A 25 -4.462 -9.078 0.205 1.00 0.89 N ATOM 0 H ARG A 25 -7.105 -2.828 -2.142 1.00 0.29 H new ATOM 0 HA ARG A 25 -4.534 -2.171 -1.254 1.00 0.29 H new ATOM 0 HB2 ARG A 25 -5.549 -4.052 -3.345 1.00 0.36 H new ATOM 0 HB3 ARG A 25 -3.833 -3.758 -3.148 1.00 0.36 H new ATOM 0 HG2 ARG A 25 -4.001 -4.301 -0.715 1.00 0.38 H new ATOM 0 HG3 ARG A 25 -5.729 -4.547 -0.876 1.00 0.38 H new ATOM 0 HD2 ARG A 25 -5.260 -6.324 -2.616 1.00 0.58 H new ATOM 0 HD3 ARG A 25 -3.547 -6.127 -2.303 1.00 0.58 H new ATOM 0 HE ARG A 25 -4.843 -6.604 0.203 1.00 0.52 H new ATOM 0 HH11 ARG A 25 -4.292 -8.190 -2.908 1.00 1.24 H new ATOM 0 HH12 ARG A 25 -4.154 -9.809 -2.214 1.00 1.24 H new ATOM 0 HH21 ARG A 25 -4.597 -8.673 1.131 1.00 0.89 H new ATOM 0 HH22 ARG A 25 -4.329 -10.084 0.103 1.00 0.89 H new ATOM 337 N THR A 26 -5.238 -1.195 -4.386 1.00 0.30 N ATOM 338 CA THR A 26 -4.799 -0.300 -5.453 1.00 0.28 C ATOM 339 C THR A 26 -4.227 1.009 -4.914 1.00 0.25 C ATOM 340 O THR A 26 -3.067 1.300 -5.179 1.00 0.28 O ATOM 341 CB THR A 26 -5.947 -0.010 -6.425 1.00 0.41 C ATOM 342 OG1 THR A 26 -6.430 -1.219 -6.975 1.00 0.68 O ATOM 343 CG2 THR A 26 -5.538 0.933 -7.551 1.00 0.95 C ATOM 0 H THR A 26 -6.055 -1.755 -4.630 1.00 0.30 H new ATOM 0 HA THR A 26 -3.999 -0.814 -5.985 1.00 0.28 H new ATOM 0 HB THR A 26 -6.732 0.485 -5.852 1.00 0.41 H new ATOM 0 HG1 THR A 26 -7.165 -1.026 -7.594 1.00 0.68 H new ATOM 0 HG21 THR A 26 -6.389 1.104 -8.210 1.00 0.95 H new ATOM 0 HG22 THR A 26 -5.209 1.883 -7.129 1.00 0.95 H new ATOM 0 HG23 THR A 26 -4.722 0.487 -8.120 1.00 0.95 H new ATOM 351 N GLY A 27 -4.992 1.782 -4.146 1.00 0.32 N ATOM 352 CA GLY A 27 -4.518 3.086 -3.715 1.00 0.38 C ATOM 353 C GLY A 27 -3.214 2.979 -2.920 1.00 0.39 C ATOM 354 O GLY A 27 -2.216 3.644 -3.208 1.00 0.52 O ATOM 0 H GLY A 27 -5.924 1.531 -3.817 1.00 0.32 H new ATOM 0 HA2 GLY A 27 -4.362 3.723 -4.586 1.00 0.38 H new ATOM 0 HA3 GLY A 27 -5.280 3.566 -3.101 1.00 0.38 H new ATOM 358 N CYS A 28 -3.237 2.111 -1.915 1.00 0.35 N ATOM 359 CA CYS A 28 -2.138 1.829 -1.002 1.00 0.39 C ATOM 360 C CYS A 28 -0.908 1.329 -1.754 1.00 0.40 C ATOM 361 O CYS A 28 0.226 1.734 -1.503 1.00 0.57 O ATOM 362 CB CYS A 28 -2.651 0.762 -0.034 1.00 0.38 C ATOM 363 SG CYS A 28 -1.591 0.292 1.343 1.00 0.58 S ATOM 0 H CYS A 28 -4.067 1.556 -1.705 1.00 0.35 H new ATOM 0 HA CYS A 28 -1.830 2.731 -0.474 1.00 0.39 H new ATOM 0 HB2 CYS A 28 -3.598 1.112 0.377 1.00 0.38 H new ATOM 0 HB3 CYS A 28 -2.867 -0.137 -0.611 1.00 0.38 H new ATOM 368 N TYR A 29 -1.142 0.406 -2.674 1.00 0.29 N ATOM 369 CA TYR A 29 -0.120 -0.384 -3.322 1.00 0.31 C ATOM 370 C TYR A 29 0.557 0.561 -4.309 1.00 0.32 C ATOM 371 O TYR A 29 1.763 0.757 -4.237 1.00 0.33 O ATOM 372 CB TYR A 29 -0.778 -1.590 -4.021 1.00 0.37 C ATOM 373 CG TYR A 29 -0.101 -2.915 -3.758 1.00 0.44 C ATOM 374 CD1 TYR A 29 -0.548 -3.687 -2.671 1.00 0.53 C ATOM 375 CD2 TYR A 29 0.913 -3.411 -4.600 1.00 0.65 C ATOM 376 CE1 TYR A 29 0.054 -4.919 -2.374 1.00 0.54 C ATOM 377 CE2 TYR A 29 1.496 -4.656 -4.313 1.00 0.80 C ATOM 378 CZ TYR A 29 1.115 -5.375 -3.167 1.00 0.67 C ATOM 379 OH TYR A 29 1.710 -6.569 -2.882 1.00 0.96 O ATOM 0 H TYR A 29 -2.083 0.183 -2.997 1.00 0.29 H new ATOM 0 HA TYR A 29 0.614 -0.793 -2.628 1.00 0.31 H new ATOM 0 HB2 TYR A 29 -1.817 -1.657 -3.699 1.00 0.37 H new ATOM 0 HB3 TYR A 29 -0.788 -1.409 -5.096 1.00 0.37 H new ATOM 0 HD1 TYR A 29 -1.362 -3.328 -2.059 1.00 0.53 H new ATOM 0 HD2 TYR A 29 1.239 -2.840 -5.457 1.00 0.65 H new ATOM 0 HE1 TYR A 29 -0.297 -5.510 -1.542 1.00 0.54 H new ATOM 0 HE2 TYR A 29 2.243 -5.064 -4.978 1.00 0.80 H new ATOM 0 HH TYR A 29 2.611 -6.586 -3.267 1.00 0.96 H new ATOM 389 N MET A 30 -0.242 1.197 -5.176 1.00 0.35 N ATOM 390 CA MET A 30 0.189 2.207 -6.137 1.00 0.35 C ATOM 391 C MET A 30 1.066 3.258 -5.455 1.00 0.34 C ATOM 392 O MET A 30 2.063 3.711 -6.014 1.00 0.36 O ATOM 393 CB MET A 30 -1.033 2.861 -6.794 1.00 0.39 C ATOM 394 CG MET A 30 -1.752 1.891 -7.744 1.00 0.47 C ATOM 395 SD MET A 30 -0.980 1.591 -9.353 1.00 1.53 S ATOM 396 CE MET A 30 -1.195 3.200 -10.129 1.00 2.58 C ATOM 0 H MET A 30 -1.244 1.011 -5.225 1.00 0.35 H new ATOM 0 HA MET A 30 0.784 1.724 -6.912 1.00 0.35 H new ATOM 0 HB2 MET A 30 -1.726 3.196 -6.022 1.00 0.39 H new ATOM 0 HB3 MET A 30 -0.719 3.747 -7.347 1.00 0.39 H new ATOM 0 HG2 MET A 30 -1.856 0.933 -7.235 1.00 0.47 H new ATOM 0 HG3 MET A 30 -2.759 2.271 -7.917 1.00 0.47 H new ATOM 0 HE1 MET A 30 -0.968 3.124 -11.192 1.00 2.58 H new ATOM 0 HE2 MET A 30 -2.225 3.531 -10.000 1.00 2.58 H new ATOM 0 HE3 MET A 30 -0.522 3.921 -9.665 1.00 2.58 H new ATOM 406 N TYR A 31 0.706 3.642 -4.231 1.00 0.40 N ATOM 407 CA TYR A 31 1.496 4.598 -3.487 1.00 0.42 C ATOM 408 C TYR A 31 2.923 4.098 -3.302 1.00 0.34 C ATOM 409 O TYR A 31 3.847 4.701 -3.839 1.00 0.37 O ATOM 410 CB TYR A 31 0.836 4.909 -2.150 1.00 0.52 C ATOM 411 CG TYR A 31 1.472 6.078 -1.448 1.00 0.62 C ATOM 412 CD1 TYR A 31 0.972 7.366 -1.698 1.00 0.97 C ATOM 413 CD2 TYR A 31 2.459 5.886 -0.460 1.00 0.65 C ATOM 414 CE1 TYR A 31 1.360 8.435 -0.880 1.00 1.35 C ATOM 415 CE2 TYR A 31 2.842 6.958 0.365 1.00 1.10 C ATOM 416 CZ TYR A 31 2.249 8.217 0.182 1.00 1.44 C ATOM 417 OH TYR A 31 2.333 9.172 1.146 1.00 2.22 O ATOM 0 H TYR A 31 -0.124 3.303 -3.744 1.00 0.40 H new ATOM 0 HA TYR A 31 1.547 5.524 -4.059 1.00 0.42 H new ATOM 0 HB2 TYR A 31 -0.221 5.118 -2.311 1.00 0.52 H new ATOM 0 HB3 TYR A 31 0.893 4.030 -1.508 1.00 0.52 H new ATOM 0 HD1 TYR A 31 0.290 7.532 -2.519 1.00 0.97 H new ATOM 0 HD2 TYR A 31 2.920 4.917 -0.337 1.00 0.65 H new ATOM 0 HE1 TYR A 31 0.975 9.426 -1.067 1.00 1.35 H new ATOM 0 HE2 TYR A 31 3.587 6.814 1.134 1.00 1.10 H new ATOM 0 HH TYR A 31 2.985 8.896 1.824 1.00 2.22 H new ATOM 427 N ILE A 32 3.124 3.019 -2.544 1.00 0.30 N ATOM 428 CA ILE A 32 4.441 2.405 -2.344 1.00 0.25 C ATOM 429 C ILE A 32 5.137 2.219 -3.675 1.00 0.22 C ATOM 430 O ILE A 32 6.301 2.568 -3.845 1.00 0.26 O ATOM 431 CB ILE A 32 4.251 1.044 -1.666 1.00 0.27 C ATOM 432 CG1 ILE A 32 4.061 1.280 -0.175 1.00 0.64 C ATOM 433 CG2 ILE A 32 5.424 0.065 -1.816 1.00 0.61 C ATOM 434 CD1 ILE A 32 3.081 0.252 0.344 1.00 0.28 C ATOM 0 H ILE A 32 2.372 2.541 -2.047 1.00 0.30 H new ATOM 0 HA ILE A 32 5.055 3.052 -1.718 1.00 0.25 H new ATOM 0 HB ILE A 32 3.393 0.588 -2.160 1.00 0.27 H new ATOM 0 HG12 ILE A 32 5.014 1.195 0.348 1.00 0.64 H new ATOM 0 HG13 ILE A 32 3.687 2.288 0.006 1.00 0.64 H new ATOM 0 HG21 ILE A 32 5.189 -0.866 -1.301 1.00 0.61 H new ATOM 0 HG22 ILE A 32 5.595 -0.138 -2.873 1.00 0.61 H new ATOM 0 HG23 ILE A 32 6.322 0.504 -1.381 1.00 0.61 H new ATOM 0 HD11 ILE A 32 2.929 0.402 1.413 1.00 0.28 H new ATOM 0 HD12 ILE A 32 2.130 0.361 -0.177 1.00 0.28 H new ATOM 0 HD13 ILE A 32 3.477 -0.749 0.171 1.00 0.28 H new ATOM 446 N TYR A 33 4.388 1.670 -4.612 1.00 0.21 N ATOM 447 CA TYR A 33 4.832 1.328 -5.935 1.00 0.25 C ATOM 448 C TYR A 33 5.426 2.540 -6.661 1.00 0.33 C ATOM 449 O TYR A 33 6.197 2.355 -7.597 1.00 0.43 O ATOM 450 CB TYR A 33 3.619 0.727 -6.634 1.00 0.27 C ATOM 451 CG TYR A 33 3.824 0.143 -8.004 1.00 0.39 C ATOM 452 CD1 TYR A 33 4.859 -0.787 -8.208 1.00 1.21 C ATOM 453 CD2 TYR A 33 2.796 0.270 -8.956 1.00 0.88 C ATOM 454 CE1 TYR A 33 4.912 -1.522 -9.398 1.00 1.36 C ATOM 455 CE2 TYR A 33 2.839 -0.483 -10.135 1.00 0.93 C ATOM 456 CZ TYR A 33 3.917 -1.345 -10.367 1.00 0.76 C ATOM 457 OH TYR A 33 4.086 -1.859 -11.614 1.00 1.23 O ATOM 0 H TYR A 33 3.406 1.442 -4.456 1.00 0.21 H new ATOM 0 HA TYR A 33 5.649 0.606 -5.922 1.00 0.25 H new ATOM 0 HB2 TYR A 33 3.215 -0.056 -5.992 1.00 0.27 H new ATOM 0 HB3 TYR A 33 2.857 1.502 -6.710 1.00 0.27 H new ATOM 0 HD1 TYR A 33 5.612 -0.934 -7.448 1.00 1.21 H new ATOM 0 HD2 TYR A 33 1.974 0.948 -8.777 1.00 0.88 H new ATOM 0 HE1 TYR A 33 5.716 -2.222 -9.568 1.00 1.36 H new ATOM 0 HE2 TYR A 33 2.045 -0.399 -10.862 1.00 0.93 H new ATOM 0 HH TYR A 33 3.303 -1.648 -12.164 1.00 1.23 H new ATOM 467 N SER A 34 5.108 3.765 -6.235 1.00 0.38 N ATOM 468 CA SER A 34 5.743 4.986 -6.713 1.00 0.57 C ATOM 469 C SER A 34 6.597 5.689 -5.645 1.00 0.60 C ATOM 470 O SER A 34 7.418 6.537 -5.993 1.00 0.87 O ATOM 471 CB SER A 34 4.636 5.906 -7.218 1.00 0.75 C ATOM 472 OG SER A 34 3.956 5.244 -8.268 1.00 1.08 O ATOM 0 H SER A 34 4.387 3.934 -5.534 1.00 0.38 H new ATOM 0 HA SER A 34 6.441 4.730 -7.510 1.00 0.57 H new ATOM 0 HB2 SER A 34 3.945 6.148 -6.411 1.00 0.75 H new ATOM 0 HB3 SER A 34 5.056 6.848 -7.571 1.00 0.75 H new ATOM 0 HG SER A 34 3.238 5.819 -8.606 1.00 1.08 H new ATOM 478 N ASN A 35 6.388 5.403 -4.359 1.00 0.63 N ATOM 479 CA ASN A 35 6.963 6.148 -3.234 1.00 0.78 C ATOM 480 C ASN A 35 8.166 5.447 -2.617 1.00 0.78 C ATOM 481 O ASN A 35 8.893 6.073 -1.847 1.00 1.18 O ATOM 482 CB ASN A 35 5.926 6.364 -2.117 1.00 0.84 C ATOM 483 CG ASN A 35 5.037 7.570 -2.374 1.00 0.99 C ATOM 484 OD1 ASN A 35 5.233 8.628 -1.784 1.00 1.27 O ATOM 485 ND2 ASN A 35 4.065 7.456 -3.261 1.00 0.85 N ATOM 0 H ASN A 35 5.798 4.626 -4.061 1.00 0.63 H new ATOM 0 HA ASN A 35 7.281 7.103 -3.653 1.00 0.78 H new ATOM 0 HB2 ASN A 35 5.306 5.473 -2.024 1.00 0.84 H new ATOM 0 HB3 ASN A 35 6.443 6.493 -1.166 1.00 0.84 H new ATOM 0 HD21 ASN A 35 3.464 8.255 -3.464 1.00 0.85 H new ATOM 0 HD22 ASN A 35 3.916 6.569 -3.743 1.00 0.85 H new ATOM 492 N CYS A 36 8.341 4.156 -2.878 1.00 0.44 N ATOM 493 CA CYS A 36 9.330 3.300 -2.230 1.00 0.39 C ATOM 494 C CYS A 36 10.345 2.860 -3.287 1.00 0.48 C ATOM 495 O CYS A 36 9.998 2.792 -4.468 1.00 0.67 O ATOM 496 CB CYS A 36 8.607 2.084 -1.630 1.00 0.34 C ATOM 497 SG CYS A 36 9.200 1.472 -0.040 1.00 0.89 S ATOM 0 H CYS A 36 7.780 3.659 -3.570 1.00 0.44 H new ATOM 0 HA CYS A 36 9.850 3.829 -1.431 1.00 0.39 H new ATOM 0 HB2 CYS A 36 7.552 2.338 -1.522 1.00 0.34 H new ATOM 0 HB3 CYS A 36 8.666 1.267 -2.349 1.00 0.34 H new ATOM 502 N PRO A 37 11.601 2.570 -2.931 1.00 0.53 N ATOM 503 CA PRO A 37 12.526 1.946 -3.861 1.00 0.69 C ATOM 504 C PRO A 37 12.015 0.526 -4.159 1.00 0.80 C ATOM 505 O PRO A 37 11.248 -0.016 -3.361 1.00 0.91 O ATOM 506 CB PRO A 37 13.876 1.931 -3.143 1.00 0.81 C ATOM 507 CG PRO A 37 13.490 1.914 -1.666 1.00 0.76 C ATOM 508 CD PRO A 37 12.196 2.721 -1.622 1.00 0.60 C ATOM 0 HA PRO A 37 12.616 2.469 -4.813 1.00 0.69 H new ATOM 0 HB2 PRO A 37 14.466 1.056 -3.414 1.00 0.81 H new ATOM 0 HB3 PRO A 37 14.474 2.808 -3.392 1.00 0.81 H new ATOM 0 HG2 PRO A 37 13.341 0.897 -1.303 1.00 0.76 H new ATOM 0 HG3 PRO A 37 14.264 2.364 -1.044 1.00 0.76 H new ATOM 0 HD2 PRO A 37 11.529 2.351 -0.843 1.00 0.60 H new ATOM 0 HD3 PRO A 37 12.395 3.769 -1.400 1.00 0.60 H new ATOM 516 N PRO A 38 12.392 -0.105 -5.279 1.00 1.01 N ATOM 517 CA PRO A 38 13.316 0.381 -6.293 1.00 1.14 C ATOM 518 C PRO A 38 12.659 1.388 -7.244 1.00 1.42 C ATOM 519 O PRO A 38 13.262 1.765 -8.250 1.00 1.81 O ATOM 520 CB PRO A 38 13.723 -0.880 -7.063 1.00 1.36 C ATOM 521 CG PRO A 38 12.466 -1.745 -7.001 1.00 1.54 C ATOM 522 CD PRO A 38 11.937 -1.448 -5.600 1.00 1.29 C ATOM 0 HA PRO A 38 14.158 0.908 -5.844 1.00 1.14 H new ATOM 0 HB2 PRO A 38 14.005 -0.651 -8.091 1.00 1.36 H new ATOM 0 HB3 PRO A 38 14.577 -1.376 -6.601 1.00 1.36 H new ATOM 0 HG2 PRO A 38 11.747 -1.473 -7.774 1.00 1.54 H new ATOM 0 HG3 PRO A 38 12.693 -2.803 -7.134 1.00 1.54 H new ATOM 0 HD2 PRO A 38 10.849 -1.509 -5.572 1.00 1.29 H new ATOM 0 HD3 PRO A 38 12.315 -2.172 -4.878 1.00 1.29 H new ATOM 530 N TYR A 39 11.418 1.794 -6.982 1.00 1.38 N ATOM 531 CA TYR A 39 10.642 2.596 -7.905 1.00 1.75 C ATOM 532 C TYR A 39 11.048 4.060 -7.781 1.00 1.89 C ATOM 533 O TYR A 39 11.428 4.677 -8.777 1.00 2.30 O ATOM 534 CB TYR A 39 9.151 2.378 -7.631 1.00 1.76 C ATOM 535 CG TYR A 39 8.789 0.928 -7.358 1.00 1.76 C ATOM 536 CD1 TYR A 39 9.053 -0.054 -8.330 1.00 2.16 C ATOM 537 CD2 TYR A 39 8.324 0.539 -6.087 1.00 1.54 C ATOM 538 CE1 TYR A 39 8.824 -1.408 -8.044 1.00 2.31 C ATOM 539 CE2 TYR A 39 8.081 -0.815 -5.807 1.00 1.70 C ATOM 540 CZ TYR A 39 8.312 -1.783 -6.794 1.00 2.08 C ATOM 541 OH TYR A 39 8.131 -3.096 -6.497 1.00 2.32 O ATOM 0 H TYR A 39 10.927 1.571 -6.117 1.00 1.38 H new ATOM 0 HA TYR A 39 10.838 2.293 -8.934 1.00 1.75 H new ATOM 0 HB2 TYR A 39 8.855 2.985 -6.776 1.00 1.76 H new ATOM 0 HB3 TYR A 39 8.577 2.732 -8.487 1.00 1.76 H new ATOM 0 HD1 TYR A 39 9.433 0.235 -9.299 1.00 2.16 H new ATOM 0 HD2 TYR A 39 8.154 1.285 -5.325 1.00 1.54 H new ATOM 0 HE1 TYR A 39 9.042 -2.161 -8.787 1.00 2.31 H new ATOM 0 HE2 TYR A 39 7.717 -1.110 -4.834 1.00 1.70 H new ATOM 0 HH TYR A 39 7.770 -3.179 -5.590 1.00 2.32 H new ATOM 551 N VAL A 40 10.955 4.605 -6.568 1.00 1.72 N ATOM 552 CA VAL A 40 11.313 5.983 -6.288 1.00 2.04 C ATOM 553 C VAL A 40 12.829 6.137 -6.410 1.00 3.47 C ATOM 554 O VAL A 40 13.293 6.947 -7.205 1.00 4.17 O ATOM 555 CB VAL A 40 10.773 6.399 -4.909 1.00 1.93 C ATOM 556 CG1 VAL A 40 11.711 6.031 -3.755 1.00 2.31 C ATOM 557 CG2 VAL A 40 10.536 7.908 -4.876 1.00 3.18 C ATOM 558 OXT VAL A 40 13.555 5.235 -6.002 1.00 4.45 O ATOM 0 H VAL A 40 10.626 4.093 -5.750 1.00 1.72 H new ATOM 0 HA VAL A 40 10.855 6.656 -7.013 1.00 2.04 H new ATOM 0 HB VAL A 40 9.842 5.850 -4.769 1.00 1.93 H new ATOM 0 HG11 VAL A 40 11.270 6.352 -2.811 1.00 2.31 H new ATOM 0 HG12 VAL A 40 11.860 4.951 -3.737 1.00 2.31 H new ATOM 0 HG13 VAL A 40 12.671 6.527 -3.894 1.00 2.31 H new ATOM 0 HG21 VAL A 40 10.154 8.195 -3.896 1.00 3.18 H new ATOM 0 HG22 VAL A 40 11.475 8.428 -5.066 1.00 3.18 H new ATOM 0 HG23 VAL A 40 9.810 8.179 -5.642 1.00 3.18 H new TER 568 VAL A 40