USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 258 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 5 GLN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 9 GLN : amide:sc= 0.193 X(o=0.19,f=-0.24) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -80:sc= 0.693 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.189 USER MOD Single : A 29 TYR OH : rot -173:sc= 1.27 USER MOD Single : A 30 MET CE :methyl -171:sc= -0.0305 (180deg=-0.192) 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= 0.713 K(o=0.71,f=-0.37) USER MOD Single : A 39 TYR OH : rot -170:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 -6.076 2.690 8.376 1.00 0.98 N ATOM 16 CA ALA A 2 -4.740 2.123 8.305 1.00 0.84 C ATOM 17 C ALA A 2 -4.285 1.781 6.899 1.00 0.54 C ATOM 18 O ALA A 2 -3.087 1.720 6.670 1.00 0.55 O ATOM 19 CB ALA A 2 -4.657 0.837 9.111 1.00 1.48 C ATOM 0 HA ALA A 2 -4.093 2.904 8.704 1.00 0.84 H new ATOM 0 HB1 ALA A 2 -3.648 0.430 9.044 1.00 1.48 H new ATOM 0 HB2 ALA A 2 -4.895 1.045 10.154 1.00 1.48 H new ATOM 0 HB3 ALA A 2 -5.368 0.112 8.714 1.00 1.48 H new ATOM 25 N CYS A 3 -5.194 1.472 5.977 1.00 0.68 N ATOM 26 CA CYS A 3 -4.803 1.091 4.623 1.00 0.79 C ATOM 27 C CYS A 3 -3.761 2.047 4.063 1.00 0.73 C ATOM 28 O CYS A 3 -2.605 1.689 3.883 1.00 0.76 O ATOM 29 CB CYS A 3 -6.035 1.054 3.733 1.00 1.06 C ATOM 30 SG CYS A 3 -5.697 0.813 1.987 1.00 0.99 S ATOM 0 H CYS A 3 -6.201 1.478 6.142 1.00 0.68 H new ATOM 0 HA CYS A 3 -4.352 0.099 4.653 1.00 0.79 H new ATOM 0 HB2 CYS A 3 -6.689 0.252 4.076 1.00 1.06 H new ATOM 0 HB3 CYS A 3 -6.583 1.988 3.857 1.00 1.06 H new ATOM 35 N GLU A 4 -4.143 3.300 3.881 1.00 0.75 N ATOM 36 CA GLU A 4 -3.210 4.330 3.435 1.00 0.85 C ATOM 37 C GLU A 4 -1.980 4.450 4.358 1.00 0.71 C ATOM 38 O GLU A 4 -0.846 4.562 3.886 1.00 0.77 O ATOM 39 CB GLU A 4 -3.977 5.640 3.227 1.00 1.09 C ATOM 40 CG GLU A 4 -4.723 6.155 4.465 1.00 2.09 C ATOM 41 CD GLU A 4 -3.857 7.019 5.350 1.00 3.31 C ATOM 42 OE1 GLU A 4 -3.108 7.862 4.820 1.00 3.44 O ATOM 43 OE2 GLU A 4 -4.038 6.945 6.582 1.00 4.97 O ATOM 0 H GLU A 4 -5.095 3.633 4.035 1.00 0.75 H new ATOM 0 HA GLU A 4 -2.782 4.046 2.474 1.00 0.85 H new ATOM 0 HB2 GLU A 4 -3.275 6.407 2.898 1.00 1.09 H new ATOM 0 HB3 GLU A 4 -4.696 5.499 2.420 1.00 1.09 H new ATOM 0 HG2 GLU A 4 -5.595 6.727 4.147 1.00 2.09 H new ATOM 0 HG3 GLU A 4 -5.091 5.306 5.041 1.00 2.09 H new ATOM 50 N GLN A 5 -2.190 4.379 5.674 1.00 0.61 N ATOM 51 CA GLN A 5 -1.123 4.372 6.671 1.00 0.60 C ATOM 52 C GLN A 5 -0.092 3.274 6.375 1.00 0.49 C ATOM 53 O GLN A 5 1.094 3.427 6.665 1.00 0.50 O ATOM 54 CB GLN A 5 -1.733 4.172 8.066 1.00 0.67 C ATOM 55 CG GLN A 5 -0.830 4.546 9.245 1.00 1.45 C ATOM 56 CD GLN A 5 -1.551 4.234 10.552 1.00 1.94 C ATOM 57 OE1 GLN A 5 -1.947 3.094 10.798 1.00 3.23 O ATOM 58 NE2 GLN A 5 -1.751 5.226 11.400 1.00 2.61 N ATOM 0 H GLN A 5 -3.123 4.324 6.082 1.00 0.61 H new ATOM 0 HA GLN A 5 -0.603 5.329 6.634 1.00 0.60 H new ATOM 0 HB2 GLN A 5 -2.647 4.762 8.131 1.00 0.67 H new ATOM 0 HB3 GLN A 5 -2.021 3.126 8.170 1.00 0.67 H new ATOM 0 HG2 GLN A 5 0.106 3.990 9.191 1.00 1.45 H new ATOM 0 HG3 GLN A 5 -0.575 5.605 9.201 1.00 1.45 H new ATOM 0 HE21 GLN A 5 -1.415 6.163 11.177 1.00 2.61 H new ATOM 0 HE22 GLN A 5 -2.242 5.055 12.278 1.00 2.61 H new ATOM 67 N ALA A 6 -0.523 2.132 5.845 1.00 0.45 N ATOM 68 CA ALA A 6 0.373 1.054 5.473 1.00 0.36 C ATOM 69 C ALA A 6 1.360 1.560 4.432 1.00 0.31 C ATOM 70 O ALA A 6 2.569 1.398 4.564 1.00 0.33 O ATOM 71 CB ALA A 6 -0.432 -0.113 4.916 1.00 0.42 C ATOM 0 H ALA A 6 -1.507 1.933 5.663 1.00 0.45 H new ATOM 0 HA ALA A 6 0.923 0.712 6.350 1.00 0.36 H new ATOM 0 HB1 ALA A 6 0.244 -0.921 4.637 1.00 0.42 H new ATOM 0 HB2 ALA A 6 -1.130 -0.469 5.674 1.00 0.42 H new ATOM 0 HB3 ALA A 6 -0.987 0.215 4.037 1.00 0.42 H new ATOM 77 N ALA A 7 0.832 2.211 3.402 1.00 0.33 N ATOM 78 CA ALA A 7 1.639 2.750 2.329 1.00 0.32 C ATOM 79 C ALA A 7 2.607 3.816 2.810 1.00 0.32 C ATOM 80 O ALA A 7 3.746 3.863 2.352 1.00 0.35 O ATOM 81 CB ALA A 7 0.744 3.192 1.181 1.00 0.34 C ATOM 0 H ALA A 7 -0.169 2.377 3.293 1.00 0.33 H new ATOM 0 HA ALA A 7 2.285 1.962 1.943 1.00 0.32 H new ATOM 0 HB1 ALA A 7 1.358 3.597 0.376 1.00 0.34 H new ATOM 0 HB2 ALA A 7 0.178 2.337 0.811 1.00 0.34 H new ATOM 0 HB3 ALA A 7 0.054 3.959 1.532 1.00 0.34 H new ATOM 87 N ILE A 8 2.193 4.606 3.793 1.00 0.37 N ATOM 88 CA ILE A 8 3.083 5.517 4.499 1.00 0.44 C ATOM 89 C ILE A 8 4.325 4.781 5.002 1.00 0.42 C ATOM 90 O ILE A 8 5.430 5.315 4.974 1.00 0.50 O ATOM 91 CB ILE A 8 2.294 6.203 5.633 1.00 0.54 C ATOM 92 CG1 ILE A 8 1.969 7.646 5.255 1.00 0.67 C ATOM 93 CG2 ILE A 8 2.968 6.143 7.004 1.00 0.63 C ATOM 94 CD1 ILE A 8 0.952 7.622 4.122 1.00 0.94 C ATOM 0 H ILE A 8 1.228 4.632 4.123 1.00 0.37 H new ATOM 0 HA ILE A 8 3.446 6.291 3.822 1.00 0.44 H new ATOM 0 HB ILE A 8 1.374 5.629 5.740 1.00 0.54 H new ATOM 0 HG12 ILE A 8 1.568 8.183 6.115 1.00 0.67 H new ATOM 0 HG13 ILE A 8 2.873 8.171 4.944 1.00 0.67 H new ATOM 0 HG21 ILE A 8 2.343 6.650 7.739 1.00 0.63 H new ATOM 0 HG22 ILE A 8 3.103 5.102 7.298 1.00 0.63 H new ATOM 0 HG23 ILE A 8 3.940 6.634 6.954 1.00 0.63 H new ATOM 0 HD11 ILE A 8 0.704 8.644 3.834 1.00 0.94 H new ATOM 0 HD12 ILE A 8 1.374 7.096 3.266 1.00 0.94 H new ATOM 0 HD13 ILE A 8 0.049 7.109 4.454 1.00 0.94 H new ATOM 106 N GLN A 9 4.145 3.556 5.492 1.00 0.42 N ATOM 107 CA GLN A 9 5.236 2.793 6.056 1.00 0.47 C ATOM 108 C GLN A 9 6.169 2.246 4.979 1.00 0.45 C ATOM 109 O GLN A 9 7.253 1.773 5.323 1.00 0.56 O ATOM 110 CB GLN A 9 4.673 1.709 6.970 1.00 0.53 C ATOM 111 CG GLN A 9 5.693 1.077 7.911 1.00 0.68 C ATOM 112 CD GLN A 9 6.585 2.038 8.682 1.00 1.50 C ATOM 113 OE1 GLN A 9 6.315 2.335 9.841 1.00 2.54 O ATOM 114 NE2 GLN A 9 7.674 2.487 8.075 1.00 2.69 N ATOM 0 H GLN A 9 3.245 3.076 5.506 1.00 0.42 H new ATOM 0 HA GLN A 9 5.860 3.452 6.660 1.00 0.47 H new ATOM 0 HB2 GLN A 9 3.866 2.137 7.565 1.00 0.53 H new ATOM 0 HB3 GLN A 9 4.233 0.925 6.353 1.00 0.53 H new ATOM 0 HG2 GLN A 9 5.157 0.457 8.629 1.00 0.68 H new ATOM 0 HG3 GLN A 9 6.330 0.412 7.328 1.00 0.68 H new ATOM 0 HE21 GLN A 9 7.867 2.219 7.110 1.00 2.69 H new ATOM 0 HE22 GLN A 9 8.319 3.100 8.573 1.00 2.69 H new ATOM 123 N CYS A 10 5.784 2.322 3.701 1.00 0.35 N ATOM 124 CA CYS A 10 6.671 2.015 2.584 1.00 0.35 C ATOM 125 C CYS A 10 6.948 0.506 2.580 1.00 0.39 C ATOM 126 O CYS A 10 8.096 0.068 2.594 1.00 0.50 O ATOM 127 CB CYS A 10 7.933 2.890 2.704 1.00 0.43 C ATOM 128 SG CYS A 10 8.771 3.440 1.204 1.00 0.68 S ATOM 0 H CYS A 10 4.845 2.599 3.416 1.00 0.35 H new ATOM 0 HA CYS A 10 6.221 2.250 1.619 1.00 0.35 H new ATOM 0 HB2 CYS A 10 7.662 3.779 3.273 1.00 0.43 H new ATOM 0 HB3 CYS A 10 8.659 2.338 3.301 1.00 0.43 H new ATOM 133 N VAL A 11 5.874 -0.293 2.641 1.00 0.40 N ATOM 134 CA VAL A 11 5.890 -1.753 2.733 1.00 0.45 C ATOM 135 C VAL A 11 4.749 -2.297 1.870 1.00 0.45 C ATOM 136 O VAL A 11 3.584 -2.132 2.239 1.00 0.40 O ATOM 137 CB VAL A 11 5.704 -2.257 4.175 1.00 0.43 C ATOM 138 CG1 VAL A 11 6.843 -3.162 4.642 1.00 0.56 C ATOM 139 CG2 VAL A 11 5.564 -1.123 5.174 1.00 0.48 C ATOM 0 H VAL A 11 4.926 0.083 2.627 1.00 0.40 H new ATOM 0 HA VAL A 11 6.863 -2.102 2.389 1.00 0.45 H new ATOM 0 HB VAL A 11 4.779 -2.833 4.143 1.00 0.43 H new ATOM 0 HG11 VAL A 11 6.655 -3.485 5.666 1.00 0.56 H new ATOM 0 HG12 VAL A 11 6.904 -4.035 3.992 1.00 0.56 H new ATOM 0 HG13 VAL A 11 7.784 -2.613 4.602 1.00 0.56 H new ATOM 0 HG21 VAL A 11 5.435 -1.534 6.175 1.00 0.48 H new ATOM 0 HG22 VAL A 11 6.460 -0.503 5.149 1.00 0.48 H new ATOM 0 HG23 VAL A 11 4.696 -0.516 4.916 1.00 0.48 H new ATOM 149 N GLU A 12 5.041 -2.947 0.748 1.00 0.51 N ATOM 150 CA GLU A 12 4.009 -3.526 -0.112 1.00 0.50 C ATOM 151 C GLU A 12 3.109 -4.448 0.704 1.00 0.38 C ATOM 152 O GLU A 12 1.880 -4.378 0.656 1.00 0.45 O ATOM 153 CB GLU A 12 4.652 -4.265 -1.293 1.00 0.62 C ATOM 154 CG GLU A 12 5.091 -3.275 -2.380 1.00 0.95 C ATOM 155 CD GLU A 12 5.754 -3.999 -3.530 1.00 1.10 C ATOM 156 OE1 GLU A 12 6.911 -4.427 -3.355 1.00 2.52 O ATOM 157 OE2 GLU A 12 5.100 -4.199 -4.575 1.00 1.62 O ATOM 0 H GLU A 12 5.993 -3.088 0.409 1.00 0.51 H new ATOM 0 HA GLU A 12 3.390 -2.727 -0.521 1.00 0.50 H new ATOM 0 HB2 GLU A 12 5.513 -4.836 -0.945 1.00 0.62 H new ATOM 0 HB3 GLU A 12 3.943 -4.980 -1.710 1.00 0.62 H new ATOM 0 HG2 GLU A 12 4.226 -2.720 -2.744 1.00 0.95 H new ATOM 0 HG3 GLU A 12 5.782 -2.546 -1.957 1.00 0.95 H new ATOM 164 N SER A 13 3.748 -5.278 1.516 1.00 0.34 N ATOM 165 CA SER A 13 3.042 -6.217 2.363 1.00 0.42 C ATOM 166 C SER A 13 2.128 -5.524 3.365 1.00 0.58 C ATOM 167 O SER A 13 1.138 -6.110 3.799 1.00 1.17 O ATOM 168 CB SER A 13 4.022 -7.116 3.120 1.00 0.55 C ATOM 169 OG SER A 13 5.068 -7.615 2.301 1.00 1.37 O ATOM 0 H SER A 13 4.764 -5.317 1.603 1.00 0.34 H new ATOM 0 HA SER A 13 2.424 -6.821 1.698 1.00 0.42 H new ATOM 0 HB2 SER A 13 4.454 -6.555 3.949 1.00 0.55 H new ATOM 0 HB3 SER A 13 3.476 -7.954 3.553 1.00 0.55 H new ATOM 0 HG SER A 13 5.662 -8.180 2.838 1.00 1.37 H new ATOM 175 N ALA A 14 2.450 -4.296 3.765 1.00 0.26 N ATOM 176 CA ALA A 14 1.599 -3.599 4.702 1.00 0.31 C ATOM 177 C ALA A 14 0.255 -3.342 4.027 1.00 0.36 C ATOM 178 O ALA A 14 -0.781 -3.676 4.593 1.00 0.56 O ATOM 179 CB ALA A 14 2.268 -2.335 5.240 1.00 0.42 C ATOM 0 H ALA A 14 3.275 -3.780 3.459 1.00 0.26 H new ATOM 0 HA ALA A 14 1.424 -4.213 5.586 1.00 0.31 H new ATOM 0 HB1 ALA A 14 1.597 -1.839 5.941 1.00 0.42 H new ATOM 0 HB2 ALA A 14 3.193 -2.602 5.750 1.00 0.42 H new ATOM 0 HB3 ALA A 14 2.491 -1.661 4.413 1.00 0.42 H new ATOM 185 N CYS A 15 0.242 -2.792 2.805 1.00 0.32 N ATOM 186 CA CYS A 15 -1.025 -2.591 2.111 1.00 0.37 C ATOM 187 C CYS A 15 -1.696 -3.943 1.941 1.00 0.37 C ATOM 188 O CYS A 15 -2.905 -4.047 2.105 1.00 0.42 O ATOM 189 CB CYS A 15 -0.783 -2.050 0.696 1.00 0.41 C ATOM 190 SG CYS A 15 -0.107 -0.397 0.515 1.00 0.72 S ATOM 0 H CYS A 15 1.071 -2.488 2.294 1.00 0.32 H new ATOM 0 HA CYS A 15 -1.630 -1.892 2.689 1.00 0.37 H new ATOM 0 HB2 CYS A 15 -0.110 -2.741 0.188 1.00 0.41 H new ATOM 0 HB3 CYS A 15 -1.733 -2.080 0.163 1.00 0.41 H new ATOM 195 N GLU A 16 -0.928 -4.975 1.587 1.00 0.36 N ATOM 196 CA GLU A 16 -1.491 -6.291 1.359 1.00 0.45 C ATOM 197 C GLU A 16 -2.249 -6.790 2.596 1.00 0.53 C ATOM 198 O GLU A 16 -3.402 -7.202 2.497 1.00 0.72 O ATOM 199 CB GLU A 16 -0.392 -7.255 0.898 1.00 0.51 C ATOM 200 CG GLU A 16 -0.977 -8.317 -0.034 1.00 1.54 C ATOM 201 CD GLU A 16 0.111 -9.207 -0.568 1.00 1.94 C ATOM 202 OE1 GLU A 16 0.754 -8.798 -1.551 1.00 3.19 O ATOM 203 OE2 GLU A 16 0.345 -10.271 0.039 1.00 2.53 O ATOM 0 H GLU A 16 0.082 -4.917 1.454 1.00 0.36 H new ATOM 0 HA GLU A 16 -2.229 -6.235 0.559 1.00 0.45 H new ATOM 0 HB2 GLU A 16 0.394 -6.702 0.383 1.00 0.51 H new ATOM 0 HB3 GLU A 16 0.068 -7.733 1.763 1.00 0.51 H new ATOM 0 HG2 GLU A 16 -1.713 -8.915 0.503 1.00 1.54 H new ATOM 0 HG3 GLU A 16 -1.500 -7.836 -0.861 1.00 1.54 H new ATOM 210 N SER A 17 -1.617 -6.757 3.766 1.00 0.51 N ATOM 211 CA SER A 17 -2.225 -7.211 5.009 1.00 0.62 C ATOM 212 C SER A 17 -3.411 -6.327 5.392 1.00 0.57 C ATOM 213 O SER A 17 -4.462 -6.820 5.813 1.00 1.17 O ATOM 214 CB SER A 17 -1.164 -7.244 6.111 1.00 0.92 C ATOM 215 OG SER A 17 -0.441 -6.029 6.189 1.00 2.29 O ATOM 0 H SER A 17 -0.663 -6.412 3.877 1.00 0.51 H new ATOM 0 HA SER A 17 -2.614 -8.220 4.873 1.00 0.62 H new ATOM 0 HB2 SER A 17 -1.643 -7.443 7.070 1.00 0.92 H new ATOM 0 HB3 SER A 17 -0.473 -8.066 5.924 1.00 0.92 H new ATOM 0 HG SER A 17 0.246 -6.012 5.491 1.00 2.29 H new ATOM 221 N LEU A 18 -3.248 -5.015 5.255 1.00 0.44 N ATOM 222 CA LEU A 18 -4.248 -4.064 5.693 1.00 0.33 C ATOM 223 C LEU A 18 -5.433 -4.084 4.744 1.00 0.46 C ATOM 224 O LEU A 18 -6.549 -4.458 5.104 1.00 0.98 O ATOM 225 CB LEU A 18 -3.686 -2.637 5.679 1.00 0.74 C ATOM 226 CG LEU A 18 -3.204 -2.040 6.995 1.00 0.55 C ATOM 227 CD1 LEU A 18 -4.264 -2.195 8.095 1.00 0.75 C ATOM 228 CD2 LEU A 18 -1.889 -2.554 7.565 1.00 1.37 C ATOM 0 H LEU A 18 -2.421 -4.588 4.838 1.00 0.44 H new ATOM 0 HA LEU A 18 -4.546 -4.345 6.703 1.00 0.33 H new ATOM 0 HB2 LEU A 18 -2.852 -2.615 4.978 1.00 0.74 H new ATOM 0 HB3 LEU A 18 -4.457 -1.979 5.278 1.00 0.74 H new ATOM 0 HG LEU A 18 -3.025 -1.003 6.712 1.00 0.55 H new ATOM 0 HD11 LEU A 18 -3.892 -1.760 9.023 1.00 0.75 H new ATOM 0 HD12 LEU A 18 -5.178 -1.682 7.795 1.00 0.75 H new ATOM 0 HD13 LEU A 18 -4.476 -3.253 8.250 1.00 0.75 H new ATOM 0 HD21 LEU A 18 -1.673 -2.040 8.502 1.00 1.37 H new ATOM 0 HD22 LEU A 18 -1.966 -3.626 7.748 1.00 1.37 H new ATOM 0 HD23 LEU A 18 -1.085 -2.364 6.854 1.00 1.37 H new ATOM 240 N CYS A 19 -5.188 -3.625 3.529 1.00 0.26 N ATOM 241 CA CYS A 19 -6.223 -3.156 2.644 1.00 0.27 C ATOM 242 C CYS A 19 -6.776 -4.406 1.998 1.00 0.43 C ATOM 243 O CYS A 19 -6.021 -5.347 1.734 1.00 0.80 O ATOM 244 CB CYS A 19 -5.635 -2.303 1.521 1.00 0.32 C ATOM 245 SG CYS A 19 -4.543 -0.918 1.898 1.00 0.39 S ATOM 0 H CYS A 19 -4.251 -3.570 3.131 1.00 0.26 H new ATOM 0 HA CYS A 19 -6.958 -2.564 3.190 1.00 0.27 H new ATOM 0 HB2 CYS A 19 -5.086 -2.975 0.861 1.00 0.32 H new ATOM 0 HB3 CYS A 19 -6.472 -1.905 0.947 1.00 0.32 H new ATOM 250 N THR A 20 -8.076 -4.462 1.763 1.00 0.39 N ATOM 251 CA THR A 20 -8.706 -5.692 1.320 1.00 0.50 C ATOM 252 C THR A 20 -8.139 -6.149 -0.022 1.00 0.43 C ATOM 253 O THR A 20 -7.265 -7.012 0.018 1.00 0.69 O ATOM 254 CB THR A 20 -10.221 -5.590 1.414 1.00 0.73 C ATOM 255 OG1 THR A 20 -10.558 -5.372 2.775 1.00 1.32 O ATOM 256 CG2 THR A 20 -10.858 -6.892 0.951 1.00 1.30 C ATOM 0 H THR A 20 -8.713 -3.673 1.871 1.00 0.39 H new ATOM 0 HA THR A 20 -8.454 -6.507 1.998 1.00 0.50 H new ATOM 0 HB THR A 20 -10.581 -4.775 0.786 1.00 0.73 H new ATOM 0 HG1 THR A 20 -11.531 -5.301 2.864 1.00 1.32 H new ATOM 0 HG21 THR A 20 -11.943 -6.811 1.021 1.00 1.30 H new ATOM 0 HG22 THR A 20 -10.575 -7.088 -0.083 1.00 1.30 H new ATOM 0 HG23 THR A 20 -10.513 -7.711 1.583 1.00 1.30 H new ATOM 264 N GLU A 21 -8.586 -5.592 -1.156 1.00 0.48 N ATOM 265 CA GLU A 21 -8.083 -5.824 -2.513 1.00 0.52 C ATOM 266 C GLU A 21 -9.071 -5.215 -3.511 1.00 0.71 C ATOM 267 O GLU A 21 -10.264 -5.130 -3.218 1.00 1.05 O ATOM 268 CB GLU A 21 -7.835 -7.320 -2.796 1.00 0.60 C ATOM 269 CG GLU A 21 -7.240 -7.619 -4.176 1.00 1.21 C ATOM 270 CD GLU A 21 -6.454 -8.916 -4.181 1.00 1.84 C ATOM 271 OE1 GLU A 21 -6.618 -9.734 -3.253 1.00 3.06 O ATOM 272 OE2 GLU A 21 -5.588 -9.060 -5.071 1.00 2.54 O ATOM 0 H GLU A 21 -9.358 -4.925 -1.147 1.00 0.48 H new ATOM 0 HA GLU A 21 -7.113 -5.339 -2.619 1.00 0.52 H new ATOM 0 HB2 GLU A 21 -7.164 -7.714 -2.033 1.00 0.60 H new ATOM 0 HB3 GLU A 21 -8.779 -7.856 -2.698 1.00 0.60 H new ATOM 0 HG2 GLU A 21 -8.041 -7.677 -4.913 1.00 1.21 H new ATOM 0 HG3 GLU A 21 -6.589 -6.798 -4.477 1.00 1.21 H new ATOM 279 N GLY A 22 -8.585 -4.799 -4.681 1.00 0.79 N ATOM 280 CA GLY A 22 -9.421 -4.375 -5.790 1.00 1.07 C ATOM 281 C GLY A 22 -9.987 -2.981 -5.565 1.00 1.01 C ATOM 282 O GLY A 22 -11.188 -2.789 -5.720 1.00 2.04 O ATOM 0 H GLY A 22 -7.586 -4.749 -4.881 1.00 0.79 H new ATOM 0 HA2 GLY A 22 -8.838 -4.387 -6.711 1.00 1.07 H new ATOM 0 HA3 GLY A 22 -10.239 -5.083 -5.921 1.00 1.07 H new ATOM 286 N GLU A 23 -9.102 -2.038 -5.225 1.00 0.69 N ATOM 287 CA GLU A 23 -9.269 -0.601 -5.009 1.00 0.60 C ATOM 288 C GLU A 23 -8.522 -0.235 -3.729 1.00 0.45 C ATOM 289 O GLU A 23 -7.597 0.575 -3.769 1.00 0.50 O ATOM 290 CB GLU A 23 -10.725 -0.115 -4.949 1.00 0.85 C ATOM 291 CG GLU A 23 -10.839 1.418 -4.922 1.00 2.05 C ATOM 292 CD GLU A 23 -11.147 1.987 -6.286 1.00 2.74 C ATOM 293 OE1 GLU A 23 -12.164 1.541 -6.860 1.00 3.48 O ATOM 294 OE2 GLU A 23 -10.386 2.851 -6.770 1.00 3.63 O ATOM 0 H GLU A 23 -8.128 -2.302 -5.077 1.00 0.69 H new ATOM 0 HA GLU A 23 -8.858 -0.092 -5.881 1.00 0.60 H new ATOM 0 HB2 GLU A 23 -11.268 -0.500 -5.812 1.00 0.85 H new ATOM 0 HB3 GLU A 23 -11.205 -0.526 -4.061 1.00 0.85 H new ATOM 0 HG2 GLU A 23 -11.622 1.711 -4.222 1.00 2.05 H new ATOM 0 HG3 GLU A 23 -9.906 1.844 -4.554 1.00 2.05 H new ATOM 301 N ASP A 24 -8.925 -0.833 -2.600 1.00 0.39 N ATOM 302 CA ASP A 24 -8.391 -0.489 -1.282 1.00 0.39 C ATOM 303 C ASP A 24 -6.886 -0.651 -1.322 1.00 0.32 C ATOM 304 O ASP A 24 -6.128 0.277 -1.057 1.00 0.37 O ATOM 305 CB ASP A 24 -8.974 -1.436 -0.217 1.00 0.48 C ATOM 306 CG ASP A 24 -8.915 -0.946 1.216 1.00 0.63 C ATOM 307 OD1 ASP A 24 -9.122 0.255 1.483 1.00 1.59 O ATOM 308 OD2 ASP A 24 -8.819 -1.822 2.096 1.00 1.90 O ATOM 0 H ASP A 24 -9.631 -1.569 -2.578 1.00 0.39 H new ATOM 0 HA ASP A 24 -8.659 0.537 -1.029 1.00 0.39 H new ATOM 0 HB2 ASP A 24 -10.016 -1.635 -0.469 1.00 0.48 H new ATOM 0 HB3 ASP A 24 -8.444 -2.387 -0.276 1.00 0.48 H new ATOM 313 N ARG A 25 -6.468 -1.864 -1.698 1.00 0.28 N ATOM 314 CA ARG A 25 -5.069 -2.117 -1.942 1.00 0.26 C ATOM 315 C ARG A 25 -4.604 -1.134 -2.995 1.00 0.24 C ATOM 316 O ARG A 25 -3.710 -0.361 -2.706 1.00 0.30 O ATOM 317 CB ARG A 25 -4.794 -3.553 -2.401 1.00 0.37 C ATOM 318 CG ARG A 25 -4.808 -4.530 -1.228 1.00 0.45 C ATOM 319 CD ARG A 25 -4.435 -5.945 -1.672 1.00 0.59 C ATOM 320 NE ARG A 25 -4.644 -6.886 -0.566 1.00 0.62 N ATOM 321 CZ ARG A 25 -4.312 -8.187 -0.605 1.00 0.78 C ATOM 322 NH1 ARG A 25 -3.770 -8.715 -1.698 1.00 0.95 N ATOM 323 NH2 ARG A 25 -4.512 -8.980 0.442 1.00 1.00 N ATOM 0 H ARG A 25 -7.080 -2.668 -1.835 1.00 0.28 H new ATOM 0 HA ARG A 25 -4.522 -1.990 -1.008 1.00 0.26 H new ATOM 0 HB2 ARG A 25 -5.544 -3.852 -3.133 1.00 0.37 H new ATOM 0 HB3 ARG A 25 -3.826 -3.597 -2.900 1.00 0.37 H new ATOM 0 HG2 ARG A 25 -4.109 -4.192 -0.463 1.00 0.45 H new ATOM 0 HG3 ARG A 25 -5.798 -4.540 -0.773 1.00 0.45 H new ATOM 0 HD2 ARG A 25 -5.040 -6.238 -2.530 1.00 0.59 H new ATOM 0 HD3 ARG A 25 -3.394 -5.972 -1.993 1.00 0.59 H new ATOM 0 HE ARG A 25 -5.070 -6.529 0.289 1.00 0.62 H new ATOM 0 HH11 ARG A 25 -3.603 -8.131 -2.517 1.00 0.95 H new ATOM 0 HH12 ARG A 25 -3.522 -9.704 -1.717 1.00 0.95 H new ATOM 0 HH21 ARG A 25 -4.925 -8.604 1.295 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -4.253 -9.965 0.392 1.00 1.00 H new ATOM 337 N THR A 26 -5.202 -1.133 -4.184 1.00 0.27 N ATOM 338 CA THR A 26 -4.681 -0.405 -5.318 1.00 0.32 C ATOM 339 C THR A 26 -4.194 1.000 -4.948 1.00 0.25 C ATOM 340 O THR A 26 -3.052 1.337 -5.234 1.00 0.26 O ATOM 341 CB THR A 26 -5.751 -0.363 -6.407 1.00 0.40 C ATOM 342 OG1 THR A 26 -6.549 -1.535 -6.380 1.00 0.59 O ATOM 343 CG2 THR A 26 -5.081 -0.198 -7.773 1.00 0.75 C ATOM 0 H THR A 26 -6.064 -1.642 -4.380 1.00 0.27 H new ATOM 0 HA THR A 26 -3.799 -0.927 -5.690 1.00 0.32 H new ATOM 0 HB THR A 26 -6.407 0.488 -6.224 1.00 0.40 H new ATOM 0 HG1 THR A 26 -7.228 -1.485 -7.085 1.00 0.59 H new ATOM 0 HG21 THR A 26 -5.844 -0.168 -8.551 1.00 0.75 H new ATOM 0 HG22 THR A 26 -4.510 0.730 -7.788 1.00 0.75 H new ATOM 0 HG23 THR A 26 -4.411 -1.039 -7.954 1.00 0.75 H new ATOM 351 N GLY A 27 -5.021 1.826 -4.307 1.00 0.27 N ATOM 352 CA GLY A 27 -4.606 3.185 -3.982 1.00 0.32 C ATOM 353 C GLY A 27 -3.350 3.218 -3.112 1.00 0.33 C ATOM 354 O GLY A 27 -2.429 4.009 -3.346 1.00 0.46 O ATOM 0 H GLY A 27 -5.965 1.582 -4.008 1.00 0.27 H new ATOM 0 HA2 GLY A 27 -4.421 3.736 -4.904 1.00 0.32 H new ATOM 0 HA3 GLY A 27 -5.417 3.696 -3.463 1.00 0.32 H new ATOM 358 N CYS A 28 -3.328 2.360 -2.099 1.00 0.29 N ATOM 359 CA CYS A 28 -2.234 2.204 -1.154 1.00 0.31 C ATOM 360 C CYS A 28 -0.987 1.714 -1.882 1.00 0.31 C ATOM 361 O CYS A 28 0.086 2.304 -1.828 1.00 0.43 O ATOM 362 CB CYS A 28 -2.700 1.204 -0.090 1.00 0.31 C ATOM 363 SG CYS A 28 -1.579 0.855 1.270 1.00 0.49 S ATOM 0 H CYS A 28 -4.106 1.728 -1.908 1.00 0.29 H new ATOM 0 HA CYS A 28 -1.973 3.151 -0.681 1.00 0.31 H new ATOM 0 HB2 CYS A 28 -3.635 1.573 0.331 1.00 0.31 H new ATOM 0 HB3 CYS A 28 -2.925 0.262 -0.590 1.00 0.31 H new ATOM 368 N TYR A 29 -1.141 0.614 -2.595 1.00 0.26 N ATOM 369 CA TYR A 29 -0.072 -0.184 -3.147 1.00 0.30 C ATOM 370 C TYR A 29 0.573 0.672 -4.239 1.00 0.26 C ATOM 371 O TYR A 29 1.786 0.838 -4.244 1.00 0.28 O ATOM 372 CB TYR A 29 -0.699 -1.491 -3.664 1.00 0.50 C ATOM 373 CG TYR A 29 -0.003 -2.783 -3.280 1.00 0.68 C ATOM 374 CD1 TYR A 29 1.284 -3.099 -3.745 1.00 1.20 C ATOM 375 CD2 TYR A 29 -0.697 -3.707 -2.470 1.00 0.67 C ATOM 376 CE1 TYR A 29 1.828 -4.361 -3.450 1.00 1.39 C ATOM 377 CE2 TYR A 29 -0.160 -4.976 -2.208 1.00 0.70 C ATOM 378 CZ TYR A 29 1.107 -5.304 -2.707 1.00 0.99 C ATOM 379 OH TYR A 29 1.623 -6.556 -2.561 1.00 1.15 O ATOM 0 H TYR A 29 -2.063 0.237 -2.814 1.00 0.26 H new ATOM 0 HA TYR A 29 0.704 -0.465 -2.434 1.00 0.30 H new ATOM 0 HB2 TYR A 29 -1.727 -1.540 -3.305 1.00 0.50 H new ATOM 0 HB3 TYR A 29 -0.743 -1.439 -4.752 1.00 0.50 H new ATOM 0 HD1 TYR A 29 1.849 -2.381 -4.322 1.00 1.20 H new ATOM 0 HD2 TYR A 29 -1.652 -3.434 -2.047 1.00 0.67 H new ATOM 0 HE1 TYR A 29 2.819 -4.608 -3.802 1.00 1.39 H new ATOM 0 HE2 TYR A 29 -0.719 -5.694 -1.626 1.00 0.70 H new ATOM 0 HH TYR A 29 0.968 -7.129 -2.111 1.00 1.15 H new ATOM 389 N MET A 30 -0.236 1.293 -5.109 1.00 0.29 N ATOM 390 CA MET A 30 0.224 2.224 -6.133 1.00 0.34 C ATOM 391 C MET A 30 1.126 3.313 -5.550 1.00 0.32 C ATOM 392 O MET A 30 2.095 3.705 -6.195 1.00 0.36 O ATOM 393 CB MET A 30 -0.950 2.852 -6.895 1.00 0.41 C ATOM 394 CG MET A 30 -1.563 1.872 -7.906 1.00 0.50 C ATOM 395 SD MET A 30 -2.770 2.575 -9.062 1.00 1.66 S ATOM 396 CE MET A 30 -3.808 3.560 -7.967 1.00 3.73 C ATOM 0 H MET A 30 -1.247 1.155 -5.116 1.00 0.29 H new ATOM 0 HA MET A 30 0.816 1.642 -6.840 1.00 0.34 H new ATOM 0 HB2 MET A 30 -1.715 3.169 -6.186 1.00 0.41 H new ATOM 0 HB3 MET A 30 -0.608 3.746 -7.417 1.00 0.41 H new ATOM 0 HG2 MET A 30 -0.755 1.424 -8.484 1.00 0.50 H new ATOM 0 HG3 MET A 30 -2.045 1.065 -7.354 1.00 0.50 H new ATOM 0 HE1 MET A 30 -4.680 3.916 -8.515 1.00 3.73 H new ATOM 0 HE2 MET A 30 -4.133 2.948 -7.126 1.00 3.73 H new ATOM 0 HE3 MET A 30 -3.239 4.413 -7.596 1.00 3.73 H new ATOM 406 N TYR A 31 0.828 3.816 -4.348 1.00 0.31 N ATOM 407 CA TYR A 31 1.707 4.797 -3.733 1.00 0.34 C ATOM 408 C TYR A 31 3.098 4.197 -3.569 1.00 0.29 C ATOM 409 O TYR A 31 4.054 4.692 -4.156 1.00 0.31 O ATOM 410 CB TYR A 31 1.160 5.287 -2.389 1.00 0.39 C ATOM 411 CG TYR A 31 2.098 6.233 -1.675 1.00 0.46 C ATOM 412 CD1 TYR A 31 2.017 7.615 -1.922 1.00 0.75 C ATOM 413 CD2 TYR A 31 3.027 5.749 -0.731 1.00 0.43 C ATOM 414 CE1 TYR A 31 2.871 8.500 -1.243 1.00 0.95 C ATOM 415 CE2 TYR A 31 3.881 6.637 -0.057 1.00 0.61 C ATOM 416 CZ TYR A 31 3.819 8.011 -0.332 1.00 0.87 C ATOM 417 OH TYR A 31 4.680 8.880 0.264 1.00 1.16 O ATOM 0 H TYR A 31 0.006 3.565 -3.799 1.00 0.31 H new ATOM 0 HA TYR A 31 1.764 5.667 -4.387 1.00 0.34 H new ATOM 0 HB2 TYR A 31 0.205 5.787 -2.553 1.00 0.39 H new ATOM 0 HB3 TYR A 31 0.964 4.427 -1.748 1.00 0.39 H new ATOM 0 HD1 TYR A 31 1.299 7.996 -2.633 1.00 0.75 H new ATOM 0 HD2 TYR A 31 3.082 4.690 -0.525 1.00 0.43 H new ATOM 0 HE1 TYR A 31 2.797 9.562 -1.423 1.00 0.95 H new ATOM 0 HE2 TYR A 31 4.584 6.263 0.672 1.00 0.61 H new ATOM 0 HH TYR A 31 5.274 8.389 0.869 1.00 1.16 H new ATOM 427 N ILE A 32 3.218 3.135 -2.776 1.00 0.26 N ATOM 428 CA ILE A 32 4.496 2.483 -2.502 1.00 0.24 C ATOM 429 C ILE A 32 5.201 2.206 -3.828 1.00 0.23 C ATOM 430 O ILE A 32 6.363 2.532 -4.030 1.00 0.26 O ATOM 431 CB ILE A 32 4.261 1.162 -1.754 1.00 0.26 C ATOM 432 CG1 ILE A 32 3.436 1.396 -0.480 1.00 0.51 C ATOM 433 CG2 ILE A 32 5.591 0.466 -1.417 1.00 0.42 C ATOM 434 CD1 ILE A 32 3.213 0.061 0.213 1.00 0.42 C ATOM 0 H ILE A 32 2.426 2.700 -2.302 1.00 0.26 H new ATOM 0 HA ILE A 32 5.114 3.132 -1.881 1.00 0.24 H new ATOM 0 HB ILE A 32 3.696 0.504 -2.414 1.00 0.26 H new ATOM 0 HG12 ILE A 32 3.957 2.084 0.186 1.00 0.51 H new ATOM 0 HG13 ILE A 32 2.480 1.856 -0.729 1.00 0.51 H new ATOM 0 HG21 ILE A 32 5.390 -0.466 -0.888 1.00 0.42 H new ATOM 0 HG22 ILE A 32 6.133 0.251 -2.338 1.00 0.42 H new ATOM 0 HG23 ILE A 32 6.194 1.119 -0.786 1.00 0.42 H new ATOM 0 HD11 ILE A 32 2.628 0.215 1.120 1.00 0.42 H new ATOM 0 HD12 ILE A 32 2.675 -0.611 -0.456 1.00 0.42 H new ATOM 0 HD13 ILE A 32 4.176 -0.379 0.473 1.00 0.42 H new ATOM 446 N TYR A 33 4.441 1.635 -4.741 1.00 0.23 N ATOM 447 CA TYR A 33 4.855 1.162 -6.040 1.00 0.26 C ATOM 448 C TYR A 33 5.358 2.299 -6.934 1.00 0.34 C ATOM 449 O TYR A 33 5.957 2.029 -7.969 1.00 0.50 O ATOM 450 CB TYR A 33 3.614 0.501 -6.612 1.00 0.28 C ATOM 451 CG TYR A 33 3.757 -0.232 -7.919 1.00 0.37 C ATOM 452 CD1 TYR A 33 3.424 0.397 -9.130 1.00 0.55 C ATOM 453 CD2 TYR A 33 3.892 -1.630 -7.870 1.00 0.63 C ATOM 454 CE1 TYR A 33 3.139 -0.384 -10.261 1.00 0.73 C ATOM 455 CE2 TYR A 33 3.527 -2.408 -8.977 1.00 0.96 C ATOM 456 CZ TYR A 33 3.142 -1.785 -10.169 1.00 0.96 C ATOM 457 OH TYR A 33 2.742 -2.540 -11.229 1.00 1.52 O ATOM 0 H TYR A 33 3.446 1.480 -4.579 1.00 0.23 H new ATOM 0 HA TYR A 33 5.697 0.473 -5.974 1.00 0.26 H new ATOM 0 HB2 TYR A 33 3.236 -0.203 -5.871 1.00 0.28 H new ATOM 0 HB3 TYR A 33 2.852 1.270 -6.739 1.00 0.28 H new ATOM 0 HD1 TYR A 33 3.387 1.475 -9.191 1.00 0.55 H new ATOM 0 HD2 TYR A 33 4.277 -2.105 -6.980 1.00 0.63 H new ATOM 0 HE1 TYR A 33 2.917 0.094 -11.204 1.00 0.73 H new ATOM 0 HE2 TYR A 33 3.543 -3.486 -8.910 1.00 0.96 H new ATOM 0 HH TYR A 33 2.807 -3.490 -10.997 1.00 1.52 H new ATOM 467 N SER A 34 5.117 3.556 -6.560 1.00 0.35 N ATOM 468 CA SER A 34 5.685 4.705 -7.240 1.00 0.49 C ATOM 469 C SER A 34 6.446 5.649 -6.306 1.00 0.43 C ATOM 470 O SER A 34 6.900 6.702 -6.747 1.00 0.63 O ATOM 471 CB SER A 34 4.556 5.436 -7.956 1.00 0.78 C ATOM 472 OG SER A 34 4.118 4.680 -9.074 1.00 1.23 O ATOM 0 H SER A 34 4.518 3.800 -5.771 1.00 0.35 H new ATOM 0 HA SER A 34 6.429 4.348 -7.953 1.00 0.49 H new ATOM 0 HB2 SER A 34 3.725 5.599 -7.270 1.00 0.78 H new ATOM 0 HB3 SER A 34 4.898 6.418 -8.283 1.00 0.78 H new ATOM 0 HG SER A 34 3.391 5.157 -9.527 1.00 1.23 H new ATOM 478 N ASN A 35 6.574 5.315 -5.024 1.00 0.35 N ATOM 479 CA ASN A 35 7.247 6.154 -4.032 1.00 0.42 C ATOM 480 C ASN A 35 8.434 5.427 -3.418 1.00 0.47 C ATOM 481 O ASN A 35 9.523 5.980 -3.300 1.00 0.91 O ATOM 482 CB ASN A 35 6.284 6.568 -2.914 1.00 0.44 C ATOM 483 CG ASN A 35 5.386 7.730 -3.315 1.00 0.53 C ATOM 484 OD1 ASN A 35 5.595 8.863 -2.887 1.00 0.70 O ATOM 485 ND2 ASN A 35 4.369 7.464 -4.118 1.00 0.50 N ATOM 0 H ASN A 35 6.209 4.444 -4.639 1.00 0.35 H new ATOM 0 HA ASN A 35 7.599 7.045 -4.551 1.00 0.42 H new ATOM 0 HB2 ASN A 35 5.665 5.714 -2.638 1.00 0.44 H new ATOM 0 HB3 ASN A 35 6.858 6.845 -2.030 1.00 0.44 H new ATOM 0 HD21 ASN A 35 3.732 8.210 -4.398 1.00 0.50 H new ATOM 0 HD22 ASN A 35 4.222 6.513 -4.457 1.00 0.50 H new ATOM 492 N CYS A 36 8.211 4.211 -2.941 1.00 0.47 N ATOM 493 CA CYS A 36 9.216 3.413 -2.256 1.00 0.45 C ATOM 494 C CYS A 36 10.207 2.863 -3.279 1.00 0.50 C ATOM 495 O CYS A 36 9.807 2.519 -4.396 1.00 0.49 O ATOM 496 CB CYS A 36 8.544 2.231 -1.547 1.00 0.36 C ATOM 497 SG CYS A 36 9.219 1.769 0.057 1.00 0.79 S ATOM 0 H CYS A 36 7.308 3.743 -3.021 1.00 0.47 H new ATOM 0 HA CYS A 36 9.732 4.039 -1.527 1.00 0.45 H new ATOM 0 HB2 CYS A 36 7.488 2.466 -1.418 1.00 0.36 H new ATOM 0 HB3 CYS A 36 8.599 1.363 -2.204 1.00 0.36 H new ATOM 502 N PRO A 37 11.488 2.710 -2.932 1.00 0.62 N ATOM 503 CA PRO A 37 12.364 1.853 -3.696 1.00 0.67 C ATOM 504 C PRO A 37 11.847 0.412 -3.552 1.00 0.75 C ATOM 505 O PRO A 37 11.112 0.111 -2.609 1.00 0.90 O ATOM 506 CB PRO A 37 13.760 2.065 -3.107 1.00 0.87 C ATOM 507 CG PRO A 37 13.483 2.454 -1.657 1.00 0.92 C ATOM 508 CD PRO A 37 12.108 3.124 -1.693 1.00 0.74 C ATOM 0 HA PRO A 37 12.396 2.070 -4.764 1.00 0.67 H new ATOM 0 HB2 PRO A 37 14.364 1.160 -3.171 1.00 0.87 H new ATOM 0 HB3 PRO A 37 14.303 2.848 -3.635 1.00 0.87 H new ATOM 0 HG2 PRO A 37 13.481 1.580 -1.006 1.00 0.92 H new ATOM 0 HG3 PRO A 37 14.245 3.134 -1.276 1.00 0.92 H new ATOM 0 HD2 PRO A 37 11.505 2.822 -0.837 1.00 0.74 H new ATOM 0 HD3 PRO A 37 12.203 4.209 -1.649 1.00 0.74 H new ATOM 516 N PRO A 38 12.194 -0.494 -4.470 1.00 0.83 N ATOM 517 CA PRO A 38 13.005 -0.249 -5.648 1.00 0.86 C ATOM 518 C PRO A 38 12.165 0.267 -6.828 1.00 0.82 C ATOM 519 O PRO A 38 12.508 -0.029 -7.967 1.00 1.19 O ATOM 520 CB PRO A 38 13.625 -1.621 -5.949 1.00 1.15 C ATOM 521 CG PRO A 38 12.525 -2.593 -5.527 1.00 1.25 C ATOM 522 CD PRO A 38 11.924 -1.911 -4.301 1.00 1.08 C ATOM 0 HA PRO A 38 13.754 0.527 -5.486 1.00 0.86 H new ATOM 0 HB2 PRO A 38 13.876 -1.728 -7.004 1.00 1.15 H new ATOM 0 HB3 PRO A 38 14.544 -1.781 -5.385 1.00 1.15 H new ATOM 0 HG2 PRO A 38 11.785 -2.734 -6.315 1.00 1.25 H new ATOM 0 HG3 PRO A 38 12.926 -3.578 -5.286 1.00 1.25 H new ATOM 0 HD2 PRO A 38 10.853 -2.100 -4.233 1.00 1.08 H new ATOM 0 HD3 PRO A 38 12.373 -2.289 -3.383 1.00 1.08 H new ATOM 530 N TYR A 39 11.067 1.001 -6.605 1.00 0.78 N ATOM 531 CA TYR A 39 10.215 1.494 -7.681 1.00 0.93 C ATOM 532 C TYR A 39 10.445 2.992 -7.878 1.00 1.08 C ATOM 533 O TYR A 39 11.110 3.386 -8.837 1.00 1.47 O ATOM 534 CB TYR A 39 8.752 1.149 -7.390 1.00 0.94 C ATOM 535 CG TYR A 39 8.547 -0.267 -6.896 1.00 1.01 C ATOM 536 CD1 TYR A 39 8.806 -1.345 -7.761 1.00 1.41 C ATOM 537 CD2 TYR A 39 8.248 -0.511 -5.542 1.00 0.88 C ATOM 538 CE1 TYR A 39 8.793 -2.657 -7.265 1.00 1.66 C ATOM 539 CE2 TYR A 39 8.179 -1.831 -5.064 1.00 1.10 C ATOM 540 CZ TYR A 39 8.449 -2.901 -5.929 1.00 1.48 C ATOM 541 OH TYR A 39 8.527 -4.175 -5.462 1.00 1.86 O ATOM 0 H TYR A 39 10.750 1.266 -5.673 1.00 0.78 H new ATOM 0 HA TYR A 39 10.474 1.004 -8.620 1.00 0.93 H new ATOM 0 HB2 TYR A 39 8.366 1.844 -6.644 1.00 0.94 H new ATOM 0 HB3 TYR A 39 8.166 1.296 -8.297 1.00 0.94 H new ATOM 0 HD1 TYR A 39 9.014 -1.163 -8.805 1.00 1.41 H new ATOM 0 HD2 TYR A 39 8.072 0.316 -4.870 1.00 0.88 H new ATOM 0 HE1 TYR A 39 9.049 -3.481 -7.915 1.00 1.66 H new ATOM 0 HE2 TYR A 39 7.919 -2.021 -4.033 1.00 1.10 H new ATOM 0 HH TYR A 39 8.112 -4.224 -4.576 1.00 1.86 H new ATOM 551 N VAL A 40 9.972 3.799 -6.927 1.00 1.03 N ATOM 552 CA VAL A 40 10.053 5.252 -6.938 1.00 1.32 C ATOM 553 C VAL A 40 9.434 5.838 -8.219 1.00 2.68 C ATOM 554 O VAL A 40 8.824 5.119 -9.005 1.00 3.64 O ATOM 555 CB VAL A 40 11.497 5.734 -6.685 1.00 1.27 C ATOM 556 CG1 VAL A 40 11.510 7.085 -5.961 1.00 2.01 C ATOM 557 CG2 VAL A 40 12.327 4.780 -5.812 1.00 2.42 C ATOM 558 OXT VAL A 40 9.732 6.979 -8.563 1.00 3.55 O ATOM 0 H VAL A 40 9.504 3.438 -6.096 1.00 1.03 H new ATOM 0 HA VAL A 40 9.455 5.634 -6.111 1.00 1.32 H new ATOM 0 HB VAL A 40 11.937 5.793 -7.681 1.00 1.27 H new ATOM 0 HG11 VAL A 40 12.541 7.400 -5.796 1.00 2.01 H new ATOM 0 HG12 VAL A 40 10.996 7.829 -6.570 1.00 2.01 H new ATOM 0 HG13 VAL A 40 11.002 6.988 -5.001 1.00 2.01 H new ATOM 0 HG21 VAL A 40 13.329 5.187 -5.679 1.00 2.42 H new ATOM 0 HG22 VAL A 40 11.849 4.669 -4.839 1.00 2.42 H new ATOM 0 HG23 VAL A 40 12.392 3.806 -6.298 1.00 2.42 H new