USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 313 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 THR N :NH3+ 159:sc= -0.14 (180deg=-0.604) USER MOD Single : A 1 THR OG1 : rot 180:sc= -0.18 USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.281 USER MOD Single : A 6 SER OG : rot 180:sc= 0.108 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-2.3!) USER MOD Single : A 14 ASN : amide:sc= -0.881 K(o=-0.88,f=-6.4!) USER MOD Single : A 21 THR OG1 : rot -36:sc= 0.0645 USER MOD Single : A 22 SER OG : rot 180:sc= -0.0338 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -46:sc= 0.449 USER MOD Single : A 39 THR OG1 : rot 97:sc= 1.23 USER MOD Single : A 44 TYR OH : rot -165:sc= 0.995 USER MOD Single : A 46 ASN : amide:sc= -0.0772 X(o=-0.077,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -4.401 -4.376 -7.456 1.00 0.00 N ATOM 2 CA THR A 1 -2.948 -4.376 -7.456 1.00 0.00 C ATOM 3 C THR A 1 -2.415 -3.087 -6.827 1.00 0.00 C ATOM 4 O THR A 1 -2.872 -1.994 -7.159 1.00 0.00 O ATOM 5 CB THR A 1 -2.475 -4.590 -8.895 1.00 0.00 C ATOM 6 OG1 THR A 1 -1.117 -4.160 -8.882 1.00 0.00 O ATOM 7 CG2 THR A 1 -3.157 -3.642 -9.883 1.00 0.00 C ATOM 0 H1 THR A 1 -4.748 -5.044 -8.173 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.748 -4.663 -6.519 1.00 0.00 H new ATOM 0 H3 THR A 1 -4.748 -3.421 -7.676 1.00 0.00 H new ATOM 0 HA THR A 1 -2.553 -5.187 -6.845 1.00 0.00 H new ATOM 0 HB THR A 1 -2.668 -5.621 -9.190 1.00 0.00 H new ATOM 0 HG1 THR A 1 -0.732 -4.266 -9.777 1.00 0.00 H new ATOM 0 HG21 THR A 1 -2.785 -3.836 -10.889 1.00 0.00 H new ATOM 0 HG22 THR A 1 -4.235 -3.803 -9.857 1.00 0.00 H new ATOM 0 HG23 THR A 1 -2.938 -2.610 -9.608 1.00 0.00 H new ATOM 15 N THR A 2 -1.454 -3.257 -5.930 1.00 0.00 N ATOM 16 CA THR A 2 -0.854 -2.121 -5.252 1.00 0.00 C ATOM 17 C THR A 2 0.656 -2.321 -5.111 1.00 0.00 C ATOM 18 O THR A 2 1.119 -3.438 -4.882 1.00 0.00 O ATOM 19 CB THR A 2 -1.570 -1.937 -3.913 1.00 0.00 C ATOM 20 OG1 THR A 2 -2.953 -1.920 -4.258 1.00 0.00 O ATOM 21 CG2 THR A 2 -1.321 -0.558 -3.300 1.00 0.00 C ATOM 0 H THR A 2 -1.076 -4.165 -5.657 1.00 0.00 H new ATOM 0 HA THR A 2 -0.976 -1.205 -5.831 1.00 0.00 H new ATOM 0 HB THR A 2 -1.240 -2.708 -3.216 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.491 -1.806 -3.447 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.852 -0.480 -2.351 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.253 -0.423 -3.130 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.681 0.213 -3.981 1.00 0.00 H new ATOM 29 N CYS A 3 1.383 -1.223 -5.253 1.00 0.00 N ATOM 30 CA CYS A 3 2.831 -1.263 -5.145 1.00 0.00 C ATOM 31 C CYS A 3 3.246 -0.425 -3.934 1.00 0.00 C ATOM 32 O CYS A 3 2.628 0.597 -3.641 1.00 0.00 O ATOM 33 CB CYS A 3 3.508 -0.784 -6.430 1.00 0.00 C ATOM 34 SG CYS A 3 3.736 -2.075 -7.706 1.00 0.00 S ATOM 0 H CYS A 3 0.995 -0.299 -5.442 1.00 0.00 H new ATOM 0 HA CYS A 3 3.159 -2.293 -5.002 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.916 0.026 -6.855 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.483 -0.368 -6.177 1.00 0.00 H new ATOM 39 N CYS A 4 4.290 -0.890 -3.262 1.00 0.00 N ATOM 40 CA CYS A 4 4.794 -0.195 -2.090 1.00 0.00 C ATOM 41 C CYS A 4 6.275 0.115 -2.316 1.00 0.00 C ATOM 42 O CYS A 4 6.920 -0.500 -3.164 1.00 0.00 O ATOM 43 CB CYS A 4 4.569 -1.006 -0.812 1.00 0.00 C ATOM 44 SG CYS A 4 3.296 -0.327 0.314 1.00 0.00 S ATOM 0 H CYS A 4 4.800 -1.739 -3.507 1.00 0.00 H new ATOM 0 HA CYS A 4 4.246 0.737 -1.952 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.285 -2.022 -1.088 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.513 -1.075 -0.271 1.00 0.00 H new ATOM 49 N PRO A 5 6.785 1.094 -1.521 1.00 0.00 N ATOM 50 CA PRO A 5 8.178 1.493 -1.626 1.00 0.00 C ATOM 51 C PRO A 5 9.097 0.449 -0.988 1.00 0.00 C ATOM 52 O PRO A 5 10.253 0.309 -1.385 1.00 0.00 O ATOM 53 CB PRO A 5 8.252 2.847 -0.939 1.00 0.00 C ATOM 54 CG PRO A 5 7.007 2.944 -0.073 1.00 0.00 C ATOM 55 CD PRO A 5 6.052 1.843 -0.505 1.00 0.00 C ATOM 0 HA PRO A 5 8.518 1.566 -2.659 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.155 2.929 -0.335 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.283 3.655 -1.670 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.265 2.834 0.980 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.539 3.922 -0.186 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.777 1.205 0.335 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.127 2.256 -0.908 1.00 0.00 H new ATOM 63 N SER A 6 8.549 -0.258 -0.010 1.00 0.00 N ATOM 64 CA SER A 6 9.305 -1.285 0.686 1.00 0.00 C ATOM 65 C SER A 6 8.384 -2.446 1.065 1.00 0.00 C ATOM 66 O SER A 6 7.162 -2.302 1.056 1.00 0.00 O ATOM 67 CB SER A 6 9.985 -0.718 1.933 1.00 0.00 C ATOM 68 OG SER A 6 9.058 -0.494 2.992 1.00 0.00 O ATOM 0 H SER A 6 7.590 -0.139 0.317 1.00 0.00 H new ATOM 0 HA SER A 6 10.083 -1.651 0.016 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.759 -1.408 2.269 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.481 0.219 1.681 1.00 0.00 H new ATOM 0 HG SER A 6 9.532 -0.133 3.771 1.00 0.00 H new ATOM 74 N ILE A 7 9.005 -3.571 1.389 1.00 0.00 N ATOM 75 CA ILE A 7 8.256 -4.756 1.771 1.00 0.00 C ATOM 76 C ILE A 7 7.677 -4.559 3.173 1.00 0.00 C ATOM 77 O ILE A 7 6.625 -5.107 3.497 1.00 0.00 O ATOM 78 CB ILE A 7 9.127 -6.007 1.635 1.00 0.00 C ATOM 79 CG1 ILE A 7 8.268 -7.273 1.612 1.00 0.00 C ATOM 80 CG2 ILE A 7 10.192 -6.055 2.732 1.00 0.00 C ATOM 81 CD1 ILE A 7 8.135 -7.870 3.015 1.00 0.00 C ATOM 0 H ILE A 7 10.018 -3.687 1.395 1.00 0.00 H new ATOM 0 HA ILE A 7 7.413 -4.908 1.097 1.00 0.00 H new ATOM 0 HB ILE A 7 9.651 -5.957 0.681 1.00 0.00 H new ATOM 0 HG12 ILE A 7 7.279 -7.039 1.217 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.714 -8.007 0.941 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.797 -6.954 2.612 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.831 -5.175 2.658 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.708 -6.071 3.709 1.00 0.00 H new ATOM 0 HD11 ILE A 7 7.520 -8.769 2.971 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.123 -8.125 3.397 1.00 0.00 H new ATOM 0 HD13 ILE A 7 7.667 -7.142 3.677 1.00 0.00 H new ATOM 93 N VAL A 8 8.391 -3.775 3.968 1.00 0.00 N ATOM 94 CA VAL A 8 7.961 -3.499 5.328 1.00 0.00 C ATOM 95 C VAL A 8 6.643 -2.724 5.295 1.00 0.00 C ATOM 96 O VAL A 8 5.767 -2.945 6.130 1.00 0.00 O ATOM 97 CB VAL A 8 9.068 -2.764 6.087 1.00 0.00 C ATOM 98 CG1 VAL A 8 8.562 -2.259 7.441 1.00 0.00 C ATOM 99 CG2 VAL A 8 10.300 -3.654 6.260 1.00 0.00 C ATOM 0 H VAL A 8 9.264 -3.323 3.696 1.00 0.00 H new ATOM 0 HA VAL A 8 7.777 -4.429 5.867 1.00 0.00 H new ATOM 0 HB VAL A 8 9.362 -1.898 5.494 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.368 -1.740 7.960 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.730 -1.573 7.285 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.228 -3.104 8.043 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.071 -3.107 6.802 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.027 -4.548 6.821 1.00 0.00 H new ATOM 0 HG23 VAL A 8 10.681 -3.942 5.280 1.00 0.00 H new ATOM 109 N ALA A 9 6.543 -1.830 4.321 1.00 0.00 N ATOM 110 CA ALA A 9 5.346 -1.021 4.168 1.00 0.00 C ATOM 111 C ALA A 9 4.146 -1.936 3.916 1.00 0.00 C ATOM 112 O ALA A 9 3.019 -1.601 4.277 1.00 0.00 O ATOM 113 CB ALA A 9 5.554 -0.009 3.040 1.00 0.00 C ATOM 0 H ALA A 9 7.272 -1.649 3.631 1.00 0.00 H new ATOM 0 HA ALA A 9 5.145 -0.457 5.079 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.656 0.598 2.925 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.399 0.636 3.281 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.755 -0.538 2.109 1.00 0.00 H new ATOM 119 N ARG A 10 4.429 -3.073 3.298 1.00 0.00 N ATOM 120 CA ARG A 10 3.387 -4.039 2.994 1.00 0.00 C ATOM 121 C ARG A 10 2.798 -4.610 4.285 1.00 0.00 C ATOM 122 O ARG A 10 1.639 -5.021 4.315 1.00 0.00 O ATOM 123 CB ARG A 10 3.931 -5.186 2.139 1.00 0.00 C ATOM 124 CG ARG A 10 2.798 -5.916 1.416 1.00 0.00 C ATOM 125 CD ARG A 10 2.369 -5.155 0.159 1.00 0.00 C ATOM 126 NE ARG A 10 3.442 -5.214 -0.859 1.00 0.00 N ATOM 127 CZ ARG A 10 3.365 -4.636 -2.065 1.00 0.00 C ATOM 128 NH1 ARG A 10 2.237 -4.020 -2.442 1.00 0.00 N ATOM 129 NH2 ARG A 10 4.416 -4.676 -2.895 1.00 0.00 N ATOM 0 H ARG A 10 5.365 -3.347 2.999 1.00 0.00 H new ATOM 0 HA ARG A 10 2.609 -3.521 2.434 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.641 -4.796 1.410 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.476 -5.888 2.770 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.123 -6.920 1.144 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.946 -6.027 2.087 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.452 -5.586 -0.242 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.150 -4.117 0.409 1.00 0.00 H new ATOM 0 HE ARG A 10 4.293 -5.727 -0.628 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.436 -3.991 -1.811 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.179 -3.580 -3.360 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.274 -5.147 -2.609 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.358 -4.236 -3.813 1.00 0.00 H new ATOM 143 N SER A 11 3.623 -4.617 5.322 1.00 0.00 N ATOM 144 CA SER A 11 3.199 -5.131 6.613 1.00 0.00 C ATOM 145 C SER A 11 2.285 -4.117 7.304 1.00 0.00 C ATOM 146 O SER A 11 1.375 -4.498 8.040 1.00 0.00 O ATOM 147 CB SER A 11 4.403 -5.452 7.501 1.00 0.00 C ATOM 148 OG SER A 11 4.024 -6.158 8.679 1.00 0.00 O ATOM 0 H SER A 11 4.583 -4.275 5.294 1.00 0.00 H new ATOM 0 HA SER A 11 2.647 -6.056 6.449 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.121 -6.047 6.937 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.905 -4.526 7.779 1.00 0.00 H new ATOM 0 HG SER A 11 4.820 -6.346 9.218 1.00 0.00 H new ATOM 154 N ASN A 12 2.558 -2.847 7.044 1.00 0.00 N ATOM 155 CA ASN A 12 1.771 -1.777 7.632 1.00 0.00 C ATOM 156 C ASN A 12 0.431 -1.674 6.901 1.00 0.00 C ATOM 157 O ASN A 12 -0.494 -1.022 7.383 1.00 0.00 O ATOM 158 CB ASN A 12 2.486 -0.431 7.499 1.00 0.00 C ATOM 159 CG ASN A 12 3.821 -0.443 8.247 1.00 0.00 C ATOM 160 OD1 ASN A 12 4.887 -0.569 7.666 1.00 0.00 O ATOM 161 ND2 ASN A 12 3.704 -0.304 9.564 1.00 0.00 N ATOM 0 H ASN A 12 3.313 -2.535 6.434 1.00 0.00 H new ATOM 0 HA ASN A 12 1.626 -2.006 8.688 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.657 -0.209 6.446 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.851 0.363 7.893 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.537 -0.298 10.152 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.781 -0.203 9.986 1.00 0.00 H new ATOM 168 N PHE A 13 0.369 -2.328 5.750 1.00 0.00 N ATOM 169 CA PHE A 13 -0.843 -2.318 4.948 1.00 0.00 C ATOM 170 C PHE A 13 -1.773 -3.466 5.347 1.00 0.00 C ATOM 171 O PHE A 13 -2.812 -3.673 4.722 1.00 0.00 O ATOM 172 CB PHE A 13 -0.416 -2.505 3.491 1.00 0.00 C ATOM 173 CG PHE A 13 -1.585 -2.601 2.508 1.00 0.00 C ATOM 174 CD1 PHE A 13 -2.587 -1.682 2.552 1.00 0.00 C ATOM 175 CD2 PHE A 13 -1.622 -3.604 1.591 1.00 0.00 C ATOM 176 CE1 PHE A 13 -3.672 -1.771 1.640 1.00 0.00 C ATOM 177 CE2 PHE A 13 -2.706 -3.693 0.679 1.00 0.00 C ATOM 178 CZ PHE A 13 -3.708 -2.775 0.722 1.00 0.00 C ATOM 0 H PHE A 13 1.138 -2.868 5.354 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.381 -1.382 5.097 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.222 -1.671 3.200 1.00 0.00 H new ATOM 0 HB3 PHE A 13 0.187 -3.410 3.413 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.557 -0.885 3.280 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.826 -4.333 1.556 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.468 -1.042 1.675 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.735 -4.490 -0.049 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.532 -2.843 0.028 1.00 0.00 H new ATOM 188 N ASN A 14 -1.365 -4.182 6.384 1.00 0.00 N ATOM 189 CA ASN A 14 -2.149 -5.304 6.873 1.00 0.00 C ATOM 190 C ASN A 14 -3.374 -4.776 7.622 1.00 0.00 C ATOM 191 O ASN A 14 -4.356 -5.496 7.799 1.00 0.00 O ATOM 192 CB ASN A 14 -1.336 -6.163 7.843 1.00 0.00 C ATOM 193 CG ASN A 14 -0.178 -6.857 7.123 1.00 0.00 C ATOM 194 OD1 ASN A 14 -0.029 -6.779 5.914 1.00 0.00 O ATOM 195 ND2 ASN A 14 0.631 -7.537 7.929 1.00 0.00 N ATOM 0 H ASN A 14 -0.502 -4.007 6.899 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.443 -5.909 6.015 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.947 -5.540 8.648 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.983 -6.910 8.303 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.434 -8.035 7.544 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.449 -7.561 8.932 1.00 0.00 H new ATOM 202 N VAL A 15 -3.277 -3.524 8.043 1.00 0.00 N ATOM 203 CA VAL A 15 -4.365 -2.891 8.769 1.00 0.00 C ATOM 204 C VAL A 15 -5.601 -2.824 7.870 1.00 0.00 C ATOM 205 O VAL A 15 -6.730 -2.874 8.356 1.00 0.00 O ATOM 206 CB VAL A 15 -3.924 -1.519 9.283 1.00 0.00 C ATOM 207 CG1 VAL A 15 -2.660 -1.635 10.139 1.00 0.00 C ATOM 208 CG2 VAL A 15 -3.714 -0.542 8.125 1.00 0.00 C ATOM 0 H VAL A 15 -2.461 -2.930 7.895 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.632 -3.480 9.646 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.721 -1.125 9.914 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.368 -0.646 10.492 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.858 -2.282 10.994 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.854 -2.060 9.541 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.401 0.426 8.517 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.944 -0.929 7.457 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.647 -0.425 7.574 1.00 0.00 H new ATOM 218 N CYS A 16 -5.346 -2.711 6.575 1.00 0.00 N ATOM 219 CA CYS A 16 -6.424 -2.636 5.603 1.00 0.00 C ATOM 220 C CYS A 16 -7.005 -4.039 5.421 1.00 0.00 C ATOM 221 O CYS A 16 -8.214 -4.198 5.259 1.00 0.00 O ATOM 222 CB CYS A 16 -5.949 -2.038 4.277 1.00 0.00 C ATOM 223 SG CYS A 16 -6.083 -0.216 4.165 1.00 0.00 S ATOM 0 H CYS A 16 -4.408 -2.670 6.176 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.202 -1.967 5.970 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.909 -2.322 4.118 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.528 -2.481 3.467 1.00 0.00 H new ATOM 228 N ARG A 17 -6.116 -5.022 5.454 1.00 0.00 N ATOM 229 CA ARG A 17 -6.526 -6.406 5.295 1.00 0.00 C ATOM 230 C ARG A 17 -7.301 -6.876 6.528 1.00 0.00 C ATOM 231 O ARG A 17 -8.198 -7.711 6.420 1.00 0.00 O ATOM 232 CB ARG A 17 -5.316 -7.318 5.084 1.00 0.00 C ATOM 233 CG ARG A 17 -5.087 -7.591 3.596 1.00 0.00 C ATOM 234 CD ARG A 17 -4.565 -6.342 2.884 1.00 0.00 C ATOM 235 NE ARG A 17 -3.158 -6.091 3.267 1.00 0.00 N ATOM 236 CZ ARG A 17 -2.126 -6.852 2.879 1.00 0.00 C ATOM 237 NH1 ARG A 17 -2.302 -7.789 1.938 1.00 0.00 N ATOM 238 NH2 ARG A 17 -0.918 -6.676 3.432 1.00 0.00 N ATOM 0 H ARG A 17 -5.114 -4.887 5.588 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.167 -6.462 4.415 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.428 -6.854 5.513 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.470 -8.260 5.611 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.373 -8.406 3.478 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.020 -7.914 3.134 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.639 -6.471 1.804 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.180 -5.481 3.145 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.961 -5.288 3.864 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.221 -7.923 1.517 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.517 -8.369 1.642 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.784 -5.962 4.149 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.132 -7.256 3.136 1.00 0.00 H new ATOM 252 N LEU A 18 -6.927 -6.319 7.670 1.00 0.00 N ATOM 253 CA LEU A 18 -7.576 -6.670 8.922 1.00 0.00 C ATOM 254 C LEU A 18 -8.945 -5.991 8.989 1.00 0.00 C ATOM 255 O LEU A 18 -9.129 -4.901 8.448 1.00 0.00 O ATOM 256 CB LEU A 18 -6.667 -6.341 10.107 1.00 0.00 C ATOM 257 CG LEU A 18 -5.881 -7.514 10.696 1.00 0.00 C ATOM 258 CD1 LEU A 18 -4.806 -7.998 9.720 1.00 0.00 C ATOM 259 CD2 LEU A 18 -5.294 -7.151 12.061 1.00 0.00 C ATOM 0 H LEU A 18 -6.183 -5.627 7.755 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.750 -7.745 8.973 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.958 -5.575 9.793 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.278 -5.905 10.898 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.571 -8.343 10.853 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.262 -8.832 10.163 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.277 -8.323 8.792 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.113 -7.184 9.509 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.740 -8.002 12.457 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.622 -6.300 11.953 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.101 -6.892 12.747 1.00 0.00 H new ATOM 271 N PRO A 19 -9.896 -6.680 9.676 1.00 0.00 N ATOM 272 CA PRO A 19 -11.243 -6.155 9.822 1.00 0.00 C ATOM 273 C PRO A 19 -11.280 -5.017 10.844 1.00 0.00 C ATOM 274 O PRO A 19 -11.578 -5.240 12.016 1.00 0.00 O ATOM 275 CB PRO A 19 -12.088 -7.349 10.232 1.00 0.00 C ATOM 276 CG PRO A 19 -11.112 -8.392 10.751 1.00 0.00 C ATOM 277 CD PRO A 19 -9.714 -7.973 10.330 1.00 0.00 C ATOM 0 HA PRO A 19 -11.624 -5.712 8.902 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -12.809 -7.072 11.001 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -12.657 -7.734 9.386 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -11.177 -8.469 11.836 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -11.354 -9.375 10.347 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -9.049 -7.892 11.190 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -9.270 -8.701 9.651 1.00 0.00 H new ATOM 285 N GLY A 20 -10.972 -3.821 10.362 1.00 0.00 N ATOM 286 CA GLY A 20 -10.967 -2.648 11.219 1.00 0.00 C ATOM 287 C GLY A 20 -10.488 -1.412 10.454 1.00 0.00 C ATOM 288 O GLY A 20 -11.256 -0.477 10.236 1.00 0.00 O ATOM 0 H GLY A 20 -10.724 -3.640 9.389 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.970 -2.473 11.608 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -10.318 -2.823 12.077 1.00 0.00 H new ATOM 292 N THR A 21 -9.221 -1.449 10.068 1.00 0.00 N ATOM 293 CA THR A 21 -8.631 -0.344 9.331 1.00 0.00 C ATOM 294 C THR A 21 -8.593 0.915 10.200 1.00 0.00 C ATOM 295 O THR A 21 -9.562 1.227 10.890 1.00 0.00 O ATOM 296 CB THR A 21 -9.422 -0.164 8.034 1.00 0.00 C ATOM 297 OG1 THR A 21 -9.522 -1.482 7.503 1.00 0.00 O ATOM 298 CG2 THR A 21 -8.637 0.608 6.972 1.00 0.00 C ATOM 0 H THR A 21 -8.587 -2.226 10.252 1.00 0.00 H new ATOM 0 HA THR A 21 -7.594 -0.552 9.069 1.00 0.00 H new ATOM 0 HB THR A 21 -10.354 0.359 8.247 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.694 -1.973 7.688 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.244 0.708 6.072 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.387 1.598 7.353 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.720 0.069 6.734 1.00 0.00 H new ATOM 306 N SER A 22 -7.463 1.604 10.137 1.00 0.00 N ATOM 307 CA SER A 22 -7.286 2.822 10.909 1.00 0.00 C ATOM 308 C SER A 22 -8.280 3.887 10.442 1.00 0.00 C ATOM 309 O SER A 22 -9.334 4.067 11.050 1.00 0.00 O ATOM 310 CB SER A 22 -5.853 3.345 10.791 1.00 0.00 C ATOM 311 OG SER A 22 -5.745 4.704 11.206 1.00 0.00 O ATOM 0 H SER A 22 -6.661 1.342 9.563 1.00 0.00 H new ATOM 0 HA SER A 22 -7.475 2.593 11.958 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.190 2.727 11.397 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.518 3.254 9.758 1.00 0.00 H new ATOM 0 HG SER A 22 -4.815 5.000 11.117 1.00 0.00 H new ATOM 317 N GLU A 23 -7.910 4.565 9.366 1.00 0.00 N ATOM 318 CA GLU A 23 -8.756 5.607 8.810 1.00 0.00 C ATOM 319 C GLU A 23 -9.713 5.017 7.772 1.00 0.00 C ATOM 320 O GLU A 23 -10.899 4.840 8.046 1.00 0.00 O ATOM 321 CB GLU A 23 -7.914 6.731 8.203 1.00 0.00 C ATOM 322 CG GLU A 23 -7.297 7.607 9.296 1.00 0.00 C ATOM 323 CD GLU A 23 -8.359 8.492 9.953 1.00 0.00 C ATOM 324 OE1 GLU A 23 -9.475 8.615 9.427 1.00 0.00 O ATOM 325 OE2 GLU A 23 -7.990 9.063 11.049 1.00 0.00 O ATOM 0 H GLU A 23 -7.035 4.413 8.864 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.348 6.037 9.618 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.124 6.305 7.585 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.535 7.343 7.549 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.826 6.976 10.050 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.513 8.231 8.868 1.00 0.00 H new ATOM 333 N ALA A 24 -9.161 4.729 6.602 1.00 0.00 N ATOM 334 CA ALA A 24 -9.951 4.163 5.522 1.00 0.00 C ATOM 335 C ALA A 24 -9.020 3.735 4.386 1.00 0.00 C ATOM 336 O ALA A 24 -8.835 2.543 4.146 1.00 0.00 O ATOM 337 CB ALA A 24 -10.998 5.181 5.066 1.00 0.00 C ATOM 0 H ALA A 24 -8.177 4.877 6.379 1.00 0.00 H new ATOM 0 HA ALA A 24 -10.486 3.276 5.862 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.590 4.756 4.256 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.652 5.430 5.902 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.499 6.084 4.715 1.00 0.00 H new ATOM 343 N ILE A 25 -8.460 4.731 3.716 1.00 0.00 N ATOM 344 CA ILE A 25 -7.553 4.473 2.610 1.00 0.00 C ATOM 345 C ILE A 25 -6.122 4.373 3.143 1.00 0.00 C ATOM 346 O ILE A 25 -5.266 5.180 2.787 1.00 0.00 O ATOM 347 CB ILE A 25 -7.730 5.527 1.515 1.00 0.00 C ATOM 348 CG1 ILE A 25 -9.212 5.780 1.231 1.00 0.00 C ATOM 349 CG2 ILE A 25 -6.962 5.138 0.251 1.00 0.00 C ATOM 350 CD1 ILE A 25 -9.388 6.799 0.103 1.00 0.00 C ATOM 0 H ILE A 25 -8.617 5.719 3.918 1.00 0.00 H new ATOM 0 HA ILE A 25 -7.786 3.517 2.140 1.00 0.00 H new ATOM 0 HB ILE A 25 -7.307 6.466 1.873 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -9.699 4.843 0.959 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -9.702 6.144 2.134 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -7.105 5.904 -0.511 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -5.901 5.050 0.483 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.333 4.183 -0.120 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -10.451 6.961 -0.079 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -8.921 7.742 0.388 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -8.918 6.421 -0.805 1.00 0.00 H new ATOM 362 N CYS A 26 -5.908 3.375 3.987 1.00 0.00 N ATOM 363 CA CYS A 26 -4.596 3.158 4.572 1.00 0.00 C ATOM 364 C CYS A 26 -3.602 2.894 3.439 1.00 0.00 C ATOM 365 O CYS A 26 -2.416 3.195 3.565 1.00 0.00 O ATOM 366 CB CYS A 26 -4.612 2.019 5.594 1.00 0.00 C ATOM 367 SG CYS A 26 -4.302 0.357 4.895 1.00 0.00 S ATOM 0 H CYS A 26 -6.621 2.707 4.280 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.290 4.047 5.123 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.860 2.223 6.356 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.580 2.012 6.095 1.00 0.00 H new ATOM 372 N ALA A 27 -4.123 2.334 2.357 1.00 0.00 N ATOM 373 CA ALA A 27 -3.296 2.025 1.202 1.00 0.00 C ATOM 374 C ALA A 27 -2.415 3.232 0.875 1.00 0.00 C ATOM 375 O ALA A 27 -1.284 3.073 0.417 1.00 0.00 O ATOM 376 CB ALA A 27 -4.190 1.620 0.028 1.00 0.00 C ATOM 0 H ALA A 27 -5.107 2.086 2.256 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.637 1.183 1.415 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.570 1.388 -0.838 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.774 0.741 0.302 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.863 2.441 -0.217 1.00 0.00 H new ATOM 382 N THR A 28 -2.966 4.411 1.121 1.00 0.00 N ATOM 383 CA THR A 28 -2.244 5.644 0.858 1.00 0.00 C ATOM 384 C THR A 28 -1.445 6.068 2.092 1.00 0.00 C ATOM 385 O THR A 28 -0.330 6.575 1.970 1.00 0.00 O ATOM 386 CB THR A 28 -3.256 6.696 0.399 1.00 0.00 C ATOM 387 OG1 THR A 28 -3.717 6.209 -0.858 1.00 0.00 O ATOM 388 CG2 THR A 28 -2.596 8.035 0.061 1.00 0.00 C ATOM 0 H THR A 28 -3.904 4.539 1.500 1.00 0.00 H new ATOM 0 HA THR A 28 -1.509 5.510 0.064 1.00 0.00 H new ATOM 0 HB THR A 28 -4.003 6.846 1.179 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.379 6.830 -1.227 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.358 8.746 -0.259 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.086 8.422 0.943 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.873 7.892 -0.742 1.00 0.00 H new ATOM 396 N TYR A 29 -2.045 5.845 3.252 1.00 0.00 N ATOM 397 CA TYR A 29 -1.403 6.198 4.507 1.00 0.00 C ATOM 398 C TYR A 29 -0.565 5.034 5.040 1.00 0.00 C ATOM 399 O TYR A 29 -0.442 4.856 6.251 1.00 0.00 O ATOM 400 CB TYR A 29 -2.536 6.488 5.493 1.00 0.00 C ATOM 401 CG TYR A 29 -3.689 7.297 4.896 1.00 0.00 C ATOM 402 CD1 TYR A 29 -3.424 8.359 4.056 1.00 0.00 C ATOM 403 CD2 TYR A 29 -4.994 6.964 5.197 1.00 0.00 C ATOM 404 CE1 TYR A 29 -4.509 9.121 3.494 1.00 0.00 C ATOM 405 CE2 TYR A 29 -6.080 7.725 4.635 1.00 0.00 C ATOM 406 CZ TYR A 29 -5.783 8.766 3.811 1.00 0.00 C ATOM 407 OH TYR A 29 -6.808 9.485 3.280 1.00 0.00 O ATOM 0 H TYR A 29 -2.969 5.424 3.349 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.738 7.051 4.372 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.926 5.543 5.870 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.130 7.029 6.348 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.403 8.619 3.820 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.201 6.132 5.854 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.315 9.955 2.836 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.106 7.475 4.862 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.661 9.118 3.592 1.00 0.00 H new ATOM 417 N THR A 30 -0.009 4.272 4.109 1.00 0.00 N ATOM 418 CA THR A 30 0.814 3.130 4.470 1.00 0.00 C ATOM 419 C THR A 30 2.027 3.033 3.542 1.00 0.00 C ATOM 420 O THR A 30 2.661 1.982 3.451 1.00 0.00 O ATOM 421 CB THR A 30 -0.071 1.883 4.446 1.00 0.00 C ATOM 422 OG1 THR A 30 0.690 0.903 5.148 1.00 0.00 O ATOM 423 CG2 THR A 30 -0.222 1.299 3.040 1.00 0.00 C ATOM 0 H THR A 30 -0.112 4.423 3.106 1.00 0.00 H new ATOM 0 HA THR A 30 1.221 3.237 5.475 1.00 0.00 H new ATOM 0 HB THR A 30 -1.055 2.129 4.845 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.616 0.917 4.828 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.859 0.416 3.079 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.673 2.043 2.383 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.759 1.022 2.654 1.00 0.00 H new ATOM 431 N GLY A 31 2.313 4.142 2.876 1.00 0.00 N ATOM 432 CA GLY A 31 3.438 4.194 1.959 1.00 0.00 C ATOM 433 C GLY A 31 3.008 3.811 0.541 1.00 0.00 C ATOM 434 O GLY A 31 3.438 4.431 -0.431 1.00 0.00 O ATOM 0 H GLY A 31 1.785 5.011 2.953 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.863 5.198 1.955 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.222 3.518 2.300 1.00 0.00 H new ATOM 438 N CYS A 32 2.166 2.792 0.468 1.00 0.00 N ATOM 439 CA CYS A 32 1.673 2.319 -0.815 1.00 0.00 C ATOM 440 C CYS A 32 0.974 3.483 -1.520 1.00 0.00 C ATOM 441 O CYS A 32 0.613 4.472 -0.884 1.00 0.00 O ATOM 442 CB CYS A 32 0.748 1.110 -0.654 1.00 0.00 C ATOM 443 SG CYS A 32 1.592 -0.513 -0.701 1.00 0.00 S ATOM 0 H CYS A 32 1.812 2.280 1.276 1.00 0.00 H new ATOM 0 HA CYS A 32 2.509 1.976 -1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.217 1.200 0.293 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.002 1.137 -1.444 1.00 0.00 H new ATOM 448 N ILE A 33 0.804 3.326 -2.824 1.00 0.00 N ATOM 449 CA ILE A 33 0.154 4.352 -3.623 1.00 0.00 C ATOM 450 C ILE A 33 -0.775 3.688 -4.640 1.00 0.00 C ATOM 451 O ILE A 33 -0.882 2.463 -4.682 1.00 0.00 O ATOM 452 CB ILE A 33 1.195 5.279 -4.254 1.00 0.00 C ATOM 453 CG1 ILE A 33 2.124 4.503 -5.190 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.972 6.043 -3.180 1.00 0.00 C ATOM 455 CD1 ILE A 33 3.077 5.449 -5.924 1.00 0.00 C ATOM 0 H ILE A 33 1.105 2.504 -3.348 1.00 0.00 H new ATOM 0 HA ILE A 33 -0.466 4.989 -2.993 1.00 0.00 H new ATOM 0 HB ILE A 33 0.671 6.018 -4.860 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.698 3.775 -4.617 1.00 0.00 H new ATOM 0 HG13 ILE A 33 1.532 3.943 -5.914 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.705 6.694 -3.656 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.281 6.645 -2.590 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.484 5.335 -2.529 1.00 0.00 H new ATOM 0 HD11 ILE A 33 3.726 4.872 -6.583 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.500 6.160 -6.515 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.684 5.989 -5.198 1.00 0.00 H new ATOM 467 N ILE A 34 -1.424 4.525 -5.436 1.00 0.00 N ATOM 468 CA ILE A 34 -2.341 4.034 -6.451 1.00 0.00 C ATOM 469 C ILE A 34 -1.639 4.037 -7.811 1.00 0.00 C ATOM 470 O ILE A 34 -1.097 5.058 -8.231 1.00 0.00 O ATOM 471 CB ILE A 34 -3.643 4.837 -6.430 1.00 0.00 C ATOM 472 CG1 ILE A 34 -4.297 4.783 -5.047 1.00 0.00 C ATOM 473 CG2 ILE A 34 -4.594 4.368 -7.532 1.00 0.00 C ATOM 474 CD1 ILE A 34 -5.465 5.767 -4.955 1.00 0.00 C ATOM 0 H ILE A 34 -1.333 5.540 -5.399 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.625 3.003 -6.241 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.405 5.881 -6.634 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.652 3.772 -4.848 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.557 5.018 -4.281 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.512 4.955 -7.495 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.118 4.500 -8.504 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.831 3.314 -7.384 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.912 5.709 -3.963 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.102 6.780 -5.131 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.214 5.514 -5.706 1.00 0.00 H new ATOM 486 N ILE A 35 -1.672 2.883 -8.460 1.00 0.00 N ATOM 487 CA ILE A 35 -1.045 2.740 -9.764 1.00 0.00 C ATOM 488 C ILE A 35 -2.116 2.837 -10.852 1.00 0.00 C ATOM 489 O ILE A 35 -3.205 2.285 -10.708 1.00 0.00 O ATOM 490 CB ILE A 35 -0.222 1.451 -9.824 1.00 0.00 C ATOM 491 CG1 ILE A 35 -1.131 0.224 -9.920 1.00 0.00 C ATOM 492 CG2 ILE A 35 0.741 1.360 -8.639 1.00 0.00 C ATOM 493 CD1 ILE A 35 -0.326 -1.068 -9.764 1.00 0.00 C ATOM 0 H ILE A 35 -2.123 2.038 -8.108 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.338 3.551 -9.938 1.00 0.00 H new ATOM 0 HB ILE A 35 0.384 1.474 -10.730 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.898 0.274 -9.148 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.646 0.222 -10.881 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.314 0.435 -8.706 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.422 2.211 -8.658 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.174 1.370 -7.708 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.996 -1.925 -9.836 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.424 -1.127 -10.552 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.168 -1.074 -8.792 1.00 0.00 H new ATOM 505 N PRO A 36 -1.759 3.562 -11.946 1.00 0.00 N ATOM 506 CA PRO A 36 -2.676 3.739 -13.059 1.00 0.00 C ATOM 507 C PRO A 36 -2.777 2.462 -13.895 1.00 0.00 C ATOM 508 O PRO A 36 -2.310 2.423 -15.033 1.00 0.00 O ATOM 509 CB PRO A 36 -2.123 4.919 -13.841 1.00 0.00 C ATOM 510 CG PRO A 36 -0.674 5.064 -13.407 1.00 0.00 C ATOM 511 CD PRO A 36 -0.477 4.230 -12.152 1.00 0.00 C ATOM 0 HA PRO A 36 -3.698 3.937 -12.735 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.194 4.744 -14.914 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.687 5.827 -13.629 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -0.003 4.728 -14.198 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -0.437 6.110 -13.211 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.330 3.508 -12.279 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -0.214 4.855 -11.298 1.00 0.00 H new ATOM 519 N GLY A 37 -3.388 1.449 -13.299 1.00 0.00 N ATOM 520 CA GLY A 37 -3.555 0.173 -13.975 1.00 0.00 C ATOM 521 C GLY A 37 -2.209 -0.531 -14.158 1.00 0.00 C ATOM 522 O GLY A 37 -1.522 -0.316 -15.155 1.00 0.00 O ATOM 0 H GLY A 37 -3.774 1.485 -12.355 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.227 -0.463 -13.398 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.022 0.331 -14.947 1.00 0.00 H new ATOM 526 N ALA A 38 -1.873 -1.359 -13.179 1.00 0.00 N ATOM 527 CA ALA A 38 -0.622 -2.096 -13.219 1.00 0.00 C ATOM 528 C ALA A 38 0.453 -1.233 -13.884 1.00 0.00 C ATOM 529 O ALA A 38 1.002 -1.608 -14.919 1.00 0.00 O ATOM 530 CB ALA A 38 -0.835 -3.425 -13.947 1.00 0.00 C ATOM 0 H ALA A 38 -2.446 -1.535 -12.354 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.281 -2.328 -12.210 1.00 0.00 H new ATOM 0 HB1 ALA A 38 0.104 -3.978 -13.977 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.586 -4.013 -13.419 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.175 -3.232 -14.964 1.00 0.00 H new ATOM 536 N THR A 39 0.720 -0.095 -13.262 1.00 0.00 N ATOM 537 CA THR A 39 1.719 0.824 -13.781 1.00 0.00 C ATOM 538 C THR A 39 2.540 1.421 -12.636 1.00 0.00 C ATOM 539 O THR A 39 2.486 2.625 -12.390 1.00 0.00 O ATOM 540 CB THR A 39 1.000 1.877 -14.625 1.00 0.00 C ATOM 541 OG1 THR A 39 0.512 1.148 -15.748 1.00 0.00 O ATOM 542 CG2 THR A 39 1.963 2.898 -15.235 1.00 0.00 C ATOM 0 H THR A 39 0.262 0.212 -12.404 1.00 0.00 H new ATOM 0 HA THR A 39 2.436 0.309 -14.420 1.00 0.00 H new ATOM 0 HB THR A 39 0.265 2.395 -14.009 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.427 0.909 -15.600 1.00 0.00 H new ATOM 0 HG21 THR A 39 1.400 3.622 -15.824 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.498 3.415 -14.438 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.678 2.385 -15.878 1.00 0.00 H new ATOM 550 N CYS A 40 3.281 0.551 -11.965 1.00 0.00 N ATOM 551 CA CYS A 40 4.113 0.977 -10.852 1.00 0.00 C ATOM 552 C CYS A 40 5.296 1.769 -11.412 1.00 0.00 C ATOM 553 O CYS A 40 5.832 1.429 -12.466 1.00 0.00 O ATOM 554 CB CYS A 40 4.571 -0.210 -10.002 1.00 0.00 C ATOM 555 SG CYS A 40 3.232 -1.343 -9.481 1.00 0.00 S ATOM 0 H CYS A 40 3.323 -0.447 -12.171 1.00 0.00 H new ATOM 0 HA CYS A 40 3.534 1.615 -10.185 1.00 0.00 H new ATOM 0 HB2 CYS A 40 5.310 -0.779 -10.566 1.00 0.00 H new ATOM 0 HB3 CYS A 40 5.073 0.170 -9.112 1.00 0.00 H new ATOM 560 N PRO A 41 5.679 2.837 -10.662 1.00 0.00 N ATOM 561 CA PRO A 41 6.790 3.679 -11.072 1.00 0.00 C ATOM 562 C PRO A 41 8.129 2.981 -10.825 1.00 0.00 C ATOM 563 O PRO A 41 8.174 1.920 -10.206 1.00 0.00 O ATOM 564 CB PRO A 41 6.630 4.959 -10.269 1.00 0.00 C ATOM 565 CG PRO A 41 5.715 4.610 -9.106 1.00 0.00 C ATOM 566 CD PRO A 41 5.068 3.268 -9.409 1.00 0.00 C ATOM 0 HA PRO A 41 6.784 3.892 -12.141 1.00 0.00 H new ATOM 0 HB2 PRO A 41 7.595 5.319 -9.912 1.00 0.00 H new ATOM 0 HB3 PRO A 41 6.200 5.752 -10.880 1.00 0.00 H new ATOM 0 HG2 PRO A 41 6.282 4.559 -8.176 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.954 5.380 -8.974 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.253 2.550 -8.610 1.00 0.00 H new ATOM 0 HD3 PRO A 41 3.987 3.363 -9.508 1.00 0.00 H new ATOM 574 N GLY A 42 9.186 3.606 -11.322 1.00 0.00 N ATOM 575 CA GLY A 42 10.522 3.058 -11.163 1.00 0.00 C ATOM 576 C GLY A 42 11.063 3.332 -9.758 1.00 0.00 C ATOM 577 O GLY A 42 11.971 2.644 -9.293 1.00 0.00 O ATOM 0 H GLY A 42 9.144 4.487 -11.835 1.00 0.00 H new ATOM 0 HA2 GLY A 42 10.502 1.984 -11.346 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.189 3.496 -11.905 1.00 0.00 H new ATOM 581 N ASP A 43 10.483 4.339 -9.121 1.00 0.00 N ATOM 582 CA ASP A 43 10.896 4.712 -7.779 1.00 0.00 C ATOM 583 C ASP A 43 10.516 3.596 -6.804 1.00 0.00 C ATOM 584 O ASP A 43 11.304 3.233 -5.932 1.00 0.00 O ATOM 585 CB ASP A 43 10.197 5.995 -7.324 1.00 0.00 C ATOM 586 CG ASP A 43 10.366 7.191 -8.263 1.00 0.00 C ATOM 587 OD1 ASP A 43 11.009 8.192 -7.913 1.00 0.00 O ATOM 588 OD2 ASP A 43 9.798 7.065 -9.414 1.00 0.00 O ATOM 0 H ASP A 43 9.731 4.908 -9.509 1.00 0.00 H new ATOM 0 HA ASP A 43 11.974 4.873 -7.791 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.133 5.790 -7.209 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.577 6.268 -6.340 1.00 0.00 H new ATOM 594 N TYR A 44 9.308 3.082 -6.984 1.00 0.00 N ATOM 595 CA TYR A 44 8.814 2.014 -6.132 1.00 0.00 C ATOM 596 C TYR A 44 9.175 0.643 -6.706 1.00 0.00 C ATOM 597 O TYR A 44 9.690 -0.217 -5.992 1.00 0.00 O ATOM 598 CB TYR A 44 7.291 2.161 -6.112 1.00 0.00 C ATOM 599 CG TYR A 44 6.771 3.106 -5.027 1.00 0.00 C ATOM 600 CD1 TYR A 44 7.448 4.276 -4.749 1.00 0.00 C ATOM 601 CD2 TYR A 44 5.625 2.788 -4.326 1.00 0.00 C ATOM 602 CE1 TYR A 44 6.958 5.166 -3.728 1.00 0.00 C ATOM 603 CE2 TYR A 44 5.136 3.677 -3.305 1.00 0.00 C ATOM 604 CZ TYR A 44 5.826 4.822 -3.056 1.00 0.00 C ATOM 605 OH TYR A 44 5.364 5.662 -2.092 1.00 0.00 O ATOM 0 H TYR A 44 8.657 3.386 -7.708 1.00 0.00 H new ATOM 0 HA TYR A 44 9.254 2.082 -5.137 1.00 0.00 H new ATOM 0 HB2 TYR A 44 6.958 2.523 -7.085 1.00 0.00 H new ATOM 0 HB3 TYR A 44 6.843 1.178 -5.968 1.00 0.00 H new ATOM 0 HD1 TYR A 44 8.345 4.524 -5.297 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.095 1.872 -4.544 1.00 0.00 H new ATOM 0 HE1 TYR A 44 7.477 6.085 -3.501 1.00 0.00 H new ATOM 0 HE2 TYR A 44 4.241 3.440 -2.749 1.00 0.00 H new ATOM 0 HH TYR A 44 4.704 5.194 -1.539 1.00 0.00 H new ATOM 615 N ALA A 45 8.890 0.480 -7.989 1.00 0.00 N ATOM 616 CA ALA A 45 9.179 -0.772 -8.667 1.00 0.00 C ATOM 617 C ALA A 45 8.139 -1.818 -8.260 1.00 0.00 C ATOM 618 O ALA A 45 7.372 -2.294 -9.096 1.00 0.00 O ATOM 619 CB ALA A 45 10.607 -1.212 -8.341 1.00 0.00 C ATOM 0 H ALA A 45 8.462 1.195 -8.577 1.00 0.00 H new ATOM 0 HA ALA A 45 9.116 -0.647 -9.748 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.823 -2.151 -8.850 1.00 0.00 H new ATOM 0 HB2 ALA A 45 11.309 -0.448 -8.676 1.00 0.00 H new ATOM 0 HB3 ALA A 45 10.708 -1.351 -7.265 1.00 0.00 H new ATOM 625 N ASN A 46 8.147 -2.146 -6.977 1.00 0.00 N ATOM 626 CA ASN A 46 7.215 -3.127 -6.449 1.00 0.00 C ATOM 627 C ASN A 46 6.714 -2.663 -5.080 1.00 0.00 C ATOM 628 O ASN A 46 5.646 -3.079 -4.631 1.00 0.00 O ATOM 629 CB ASN A 46 7.890 -4.488 -6.269 1.00 0.00 C ATOM 630 CG ASN A 46 9.135 -4.370 -5.388 1.00 0.00 C ATOM 631 OD1 ASN A 46 10.219 -4.040 -5.841 1.00 0.00 O ATOM 632 ND2 ASN A 46 8.921 -4.658 -4.107 1.00 0.00 N ATOM 0 H ASN A 46 8.785 -1.749 -6.287 1.00 0.00 H new ATOM 0 HA ASN A 46 6.392 -3.224 -7.157 1.00 0.00 H new ATOM 0 HB2 ASN A 46 7.187 -5.190 -5.820 1.00 0.00 H new ATOM 0 HB3 ASN A 46 8.166 -4.893 -7.243 1.00 0.00 H new ATOM 0 HD21 ASN A 46 9.689 -4.609 -3.438 1.00 0.00 H new ATOM 0 HD22 ASN A 46 7.988 -4.928 -3.794 1.00 0.00 H new