USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 315 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 2 THR OG1 : rot 24:sc= 0.361 USER MOD Single : A 6 SER OG : rot 74:sc= 0.0297 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -1.2 K(o=-1.2,f=-2.2) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 21 THR OG1 : rot 178:sc= 0.774 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 136:sc= -3.34! USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN :FLIP amide:sc= -1.04 F(o=-1.7,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.345 -3.672 3.189 1.00 0.00 N ATOM 2 C THR A 1 -5.971 -3.651 2.475 1.00 0.00 C ATOM 3 O THR A 1 -6.271 -4.059 1.371 1.00 0.00 O ATOM 4 CB THR A 1 -6.831 -5.178 4.282 1.00 0.00 C ATOM 5 OG1 THR A 1 -7.468 -5.174 5.553 1.00 0.00 O ATOM 6 CG2 THR A 1 -5.360 -5.560 4.445 1.00 0.00 C ATOM 16 N THR A 2 -4.816 -3.087 2.698 1.00 0.00 N ATOM 17 CA THR A 2 -3.836 -2.934 1.585 1.00 0.00 C ATOM 18 C THR A 2 -2.881 -4.129 1.556 1.00 0.00 C ATOM 19 O THR A 2 -2.876 -4.953 2.449 1.00 0.00 O ATOM 20 CB THR A 2 -3.081 -1.648 1.897 1.00 0.00 C ATOM 21 OG1 THR A 2 -2.186 -1.355 0.832 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.299 -1.828 3.189 1.00 0.00 C ATOM 0 H THR A 2 -4.508 -2.726 3.601 1.00 0.00 H new ATOM 0 HA THR A 2 -4.320 -2.893 0.609 1.00 0.00 H new ATOM 0 HB THR A 2 -3.786 -0.825 2.011 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.506 -1.781 0.009 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.757 -0.910 3.417 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.988 -2.054 4.003 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.591 -2.649 3.074 1.00 0.00 H new ATOM 30 N CYS A 3 -2.073 -4.234 0.536 1.00 0.00 N ATOM 31 CA CYS A 3 -1.118 -5.382 0.453 1.00 0.00 C ATOM 32 C CYS A 3 0.173 -4.942 -0.247 1.00 0.00 C ATOM 33 O CYS A 3 0.204 -4.761 -1.448 1.00 0.00 O ATOM 34 CB CYS A 3 -1.813 -6.476 -0.381 1.00 0.00 C ATOM 35 SG CYS A 3 -3.622 -6.380 -0.232 1.00 0.00 S ATOM 0 H CYS A 3 -2.031 -3.577 -0.243 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.857 -5.746 1.447 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.527 -6.373 -1.428 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.471 -7.458 -0.052 1.00 0.00 H new ATOM 40 N CYS A 4 1.239 -4.772 0.487 1.00 0.00 N ATOM 41 CA CYS A 4 2.521 -4.350 -0.148 1.00 0.00 C ATOM 42 C CYS A 4 3.428 -5.567 -0.351 1.00 0.00 C ATOM 43 O CYS A 4 3.444 -6.471 0.460 1.00 0.00 O ATOM 44 CB CYS A 4 3.148 -3.363 0.837 1.00 0.00 C ATOM 45 SG CYS A 4 2.797 -1.668 0.306 1.00 0.00 S ATOM 0 H CYS A 4 1.278 -4.907 1.497 1.00 0.00 H new ATOM 0 HA CYS A 4 2.372 -3.898 -1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.751 -3.531 1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.225 -3.522 0.891 1.00 0.00 H new ATOM 50 N PRO A 5 4.151 -5.550 -1.439 1.00 0.00 N ATOM 51 CA PRO A 5 5.068 -6.670 -1.765 1.00 0.00 C ATOM 52 C PRO A 5 6.280 -6.694 -0.825 1.00 0.00 C ATOM 53 O PRO A 5 7.109 -7.580 -0.901 1.00 0.00 O ATOM 54 CB PRO A 5 5.499 -6.372 -3.200 1.00 0.00 C ATOM 55 CG PRO A 5 5.325 -4.896 -3.354 1.00 0.00 C ATOM 56 CD PRO A 5 4.181 -4.496 -2.459 1.00 0.00 C ATOM 0 HA PRO A 5 4.594 -7.645 -1.653 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.534 -6.668 -3.371 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.888 -6.919 -3.918 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.237 -4.368 -3.075 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.112 -4.638 -4.391 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.345 -3.514 -2.015 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.241 -4.445 -3.009 1.00 0.00 H new ATOM 64 N SER A 6 6.399 -5.740 0.061 1.00 0.00 N ATOM 65 CA SER A 6 7.569 -5.742 0.989 1.00 0.00 C ATOM 66 C SER A 6 7.609 -4.449 1.806 1.00 0.00 C ATOM 67 O SER A 6 6.820 -3.548 1.600 1.00 0.00 O ATOM 68 CB SER A 6 8.798 -5.836 0.085 1.00 0.00 C ATOM 69 OG SER A 6 9.581 -6.959 0.467 1.00 0.00 O ATOM 0 H SER A 6 5.744 -4.967 0.182 1.00 0.00 H new ATOM 0 HA SER A 6 7.520 -6.566 1.701 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.491 -5.931 -0.956 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.390 -4.924 0.161 1.00 0.00 H new ATOM 0 HG SER A 6 9.136 -7.782 0.177 1.00 0.00 H new ATOM 75 N ILE A 7 8.524 -4.352 2.732 1.00 0.00 N ATOM 76 CA ILE A 7 8.617 -3.116 3.560 1.00 0.00 C ATOM 77 C ILE A 7 8.823 -1.896 2.660 1.00 0.00 C ATOM 78 O ILE A 7 8.310 -0.827 2.921 1.00 0.00 O ATOM 79 CB ILE A 7 9.829 -3.334 4.464 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.585 -4.551 5.360 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.043 -2.096 5.338 1.00 0.00 C ATOM 82 CD1 ILE A 7 8.479 -4.230 6.368 1.00 0.00 C ATOM 0 H ILE A 7 9.210 -5.074 2.951 1.00 0.00 H new ATOM 0 HA ILE A 7 7.711 -2.933 4.138 1.00 0.00 H new ATOM 0 HB ILE A 7 10.713 -3.504 3.850 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.301 -5.411 4.754 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.502 -4.820 5.884 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.908 -2.251 5.983 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.216 -1.227 4.703 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.158 -1.926 5.952 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.305 -5.097 7.006 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.782 -3.382 6.982 1.00 0.00 H new ATOM 0 HD13 ILE A 7 7.561 -3.982 5.835 1.00 0.00 H new ATOM 94 N VAL A 8 9.564 -2.049 1.595 1.00 0.00 N ATOM 95 CA VAL A 8 9.788 -0.895 0.679 1.00 0.00 C ATOM 96 C VAL A 8 8.441 -0.276 0.300 1.00 0.00 C ATOM 97 O VAL A 8 8.163 0.864 0.616 1.00 0.00 O ATOM 98 CB VAL A 8 10.479 -1.490 -0.548 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.862 -0.365 -1.511 1.00 0.00 C ATOM 100 CG2 VAL A 8 11.741 -2.233 -0.105 1.00 0.00 C ATOM 0 H VAL A 8 10.021 -2.919 1.321 1.00 0.00 H new ATOM 0 HA VAL A 8 10.389 -0.106 1.132 1.00 0.00 H new ATOM 0 HB VAL A 8 9.803 -2.183 -1.050 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.355 -0.788 -2.387 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.964 0.169 -1.822 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.540 0.327 -1.011 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.237 -2.659 -0.977 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.417 -1.538 0.393 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.469 -3.032 0.585 1.00 0.00 H new ATOM 110 N ALA A 9 7.593 -1.022 -0.355 1.00 0.00 N ATOM 111 CA ALA A 9 6.259 -0.472 -0.726 1.00 0.00 C ATOM 112 C ALA A 9 5.497 -0.113 0.549 1.00 0.00 C ATOM 113 O ALA A 9 5.050 1.002 0.728 1.00 0.00 O ATOM 114 CB ALA A 9 5.552 -1.599 -1.475 1.00 0.00 C ATOM 0 H ALA A 9 7.765 -1.984 -0.648 1.00 0.00 H new ATOM 0 HA ALA A 9 6.327 0.428 -1.337 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.560 -1.266 -1.781 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.132 -1.869 -2.357 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.459 -2.467 -0.822 1.00 0.00 H new ATOM 120 N ARG A 10 5.360 -1.052 1.448 1.00 0.00 N ATOM 121 CA ARG A 10 4.654 -0.771 2.721 1.00 0.00 C ATOM 122 C ARG A 10 5.090 0.594 3.258 1.00 0.00 C ATOM 123 O ARG A 10 4.277 1.452 3.538 1.00 0.00 O ATOM 124 CB ARG A 10 5.101 -1.896 3.652 1.00 0.00 C ATOM 125 CG ARG A 10 4.200 -1.927 4.880 1.00 0.00 C ATOM 126 CD ARG A 10 2.814 -2.410 4.460 1.00 0.00 C ATOM 127 NE ARG A 10 2.658 -3.735 5.117 1.00 0.00 N ATOM 128 CZ ARG A 10 1.717 -3.919 6.002 1.00 0.00 C ATOM 129 NH1 ARG A 10 1.644 -3.146 7.051 1.00 0.00 N ATOM 130 NH2 ARG A 10 0.848 -4.879 5.838 1.00 0.00 N ATOM 0 H ARG A 10 5.711 -2.005 1.350 1.00 0.00 H new ATOM 0 HA ARG A 10 3.570 -0.736 2.616 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.057 -2.853 3.131 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.138 -1.744 3.952 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.617 -2.590 5.638 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.135 -0.934 5.326 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.039 -1.715 4.782 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.736 -2.494 3.376 1.00 0.00 H new ATOM 0 HE ARG A 10 3.287 -4.501 4.876 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.323 -2.396 7.180 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.908 -3.292 7.742 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.905 -5.484 5.019 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.112 -5.024 6.529 1.00 0.00 H new ATOM 144 N SER A 11 6.373 0.810 3.384 1.00 0.00 N ATOM 145 CA SER A 11 6.859 2.129 3.878 1.00 0.00 C ATOM 146 C SER A 11 6.479 3.212 2.867 1.00 0.00 C ATOM 147 O SER A 11 6.200 4.342 3.216 1.00 0.00 O ATOM 148 CB SER A 11 8.377 1.982 3.967 1.00 0.00 C ATOM 149 OG SER A 11 8.938 3.178 4.490 1.00 0.00 O ATOM 0 H SER A 11 7.103 0.131 3.166 1.00 0.00 H new ATOM 0 HA SER A 11 6.428 2.410 4.839 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.635 1.137 4.606 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.792 1.774 2.981 1.00 0.00 H new ATOM 0 HG SER A 11 9.912 3.084 4.549 1.00 0.00 H new ATOM 155 N ASN A 12 6.458 2.858 1.611 1.00 0.00 N ATOM 156 CA ASN A 12 6.086 3.837 0.551 1.00 0.00 C ATOM 157 C ASN A 12 4.668 4.357 0.799 1.00 0.00 C ATOM 158 O ASN A 12 4.462 5.493 1.175 1.00 0.00 O ATOM 159 CB ASN A 12 6.127 3.022 -0.737 1.00 0.00 C ATOM 160 CG ASN A 12 7.157 3.605 -1.701 1.00 0.00 C ATOM 161 OD1 ASN A 12 7.379 4.799 -1.728 1.00 0.00 O ATOM 162 ND2 ASN A 12 7.798 2.799 -2.502 1.00 0.00 N ATOM 0 H ASN A 12 6.685 1.923 1.271 1.00 0.00 H new ATOM 0 HA ASN A 12 6.747 4.703 0.522 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.376 1.985 -0.511 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.142 3.019 -1.205 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.489 3.171 -3.154 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.609 1.797 -2.476 1.00 0.00 H new ATOM 169 N PHE A 13 3.689 3.523 0.590 1.00 0.00 N ATOM 170 CA PHE A 13 2.281 3.951 0.816 1.00 0.00 C ATOM 171 C PHE A 13 2.170 4.653 2.172 1.00 0.00 C ATOM 172 O PHE A 13 1.395 5.572 2.351 1.00 0.00 O ATOM 173 CB PHE A 13 1.478 2.642 0.804 1.00 0.00 C ATOM 174 CG PHE A 13 0.236 2.777 1.659 1.00 0.00 C ATOM 175 CD1 PHE A 13 -0.183 1.708 2.460 1.00 0.00 C ATOM 176 CD2 PHE A 13 -0.488 3.975 1.657 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.326 1.839 3.258 1.00 0.00 C ATOM 178 CE2 PHE A 13 -1.629 4.105 2.454 1.00 0.00 C ATOM 179 CZ PHE A 13 -2.048 3.037 3.255 1.00 0.00 C ATOM 0 H PHE A 13 3.803 2.561 0.272 1.00 0.00 H new ATOM 0 HA PHE A 13 1.919 4.655 0.066 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.198 2.389 -0.219 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.096 1.825 1.176 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.375 0.783 2.462 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.165 4.800 1.039 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.650 1.015 3.876 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.187 5.030 2.452 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.929 3.138 3.871 1.00 0.00 H new ATOM 189 N ASN A 14 2.944 4.223 3.122 1.00 0.00 N ATOM 190 CA ASN A 14 2.893 4.858 4.471 1.00 0.00 C ATOM 191 C ASN A 14 3.488 6.255 4.388 1.00 0.00 C ATOM 192 O ASN A 14 3.160 7.138 5.156 1.00 0.00 O ATOM 193 CB ASN A 14 3.739 3.960 5.374 1.00 0.00 C ATOM 194 CG ASN A 14 2.851 3.344 6.456 1.00 0.00 C ATOM 195 OD1 ASN A 14 2.214 4.051 7.211 1.00 0.00 O ATOM 196 ND2 ASN A 14 2.782 2.046 6.563 1.00 0.00 N ATOM 0 H ASN A 14 3.612 3.458 3.027 1.00 0.00 H new ATOM 0 HA ASN A 14 1.877 4.956 4.853 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.210 3.174 4.784 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.541 4.539 5.832 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.193 1.624 7.281 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.317 1.453 5.929 1.00 0.00 H new ATOM 203 N VAL A 15 4.356 6.458 3.445 1.00 0.00 N ATOM 204 CA VAL A 15 4.983 7.791 3.274 1.00 0.00 C ATOM 205 C VAL A 15 3.938 8.776 2.732 1.00 0.00 C ATOM 206 O VAL A 15 4.038 9.972 2.917 1.00 0.00 O ATOM 207 CB VAL A 15 6.122 7.526 2.276 1.00 0.00 C ATOM 208 CG1 VAL A 15 5.989 8.405 1.030 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.454 7.810 2.959 1.00 0.00 C ATOM 0 H VAL A 15 4.662 5.750 2.778 1.00 0.00 H new ATOM 0 HA VAL A 15 5.360 8.237 4.195 1.00 0.00 H new ATOM 0 HB VAL A 15 6.070 6.484 1.960 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.810 8.192 0.345 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.041 8.194 0.536 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.021 9.455 1.320 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.269 7.625 2.259 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.483 8.851 3.282 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.565 7.158 3.825 1.00 0.00 H new ATOM 219 N CYS A 16 2.940 8.269 2.062 1.00 0.00 N ATOM 220 CA CYS A 16 1.883 9.150 1.500 1.00 0.00 C ATOM 221 C CYS A 16 0.795 9.409 2.544 1.00 0.00 C ATOM 222 O CYS A 16 0.073 10.383 2.474 1.00 0.00 O ATOM 223 CB CYS A 16 1.319 8.350 0.334 1.00 0.00 C ATOM 224 SG CYS A 16 1.551 9.265 -1.205 1.00 0.00 S ATOM 0 H CYS A 16 2.812 7.274 1.879 1.00 0.00 H new ATOM 0 HA CYS A 16 2.264 10.125 1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.816 7.382 0.271 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.259 8.154 0.495 1.00 0.00 H new ATOM 229 N ARG A 17 0.673 8.545 3.512 1.00 0.00 N ATOM 230 CA ARG A 17 -0.367 8.741 4.561 1.00 0.00 C ATOM 231 C ARG A 17 0.057 9.865 5.506 1.00 0.00 C ATOM 232 O ARG A 17 -0.708 10.325 6.329 1.00 0.00 O ATOM 233 CB ARG A 17 -0.432 7.408 5.305 1.00 0.00 C ATOM 234 CG ARG A 17 -1.790 7.270 5.994 1.00 0.00 C ATOM 235 CD ARG A 17 -2.755 6.516 5.076 1.00 0.00 C ATOM 236 NE ARG A 17 -4.061 6.540 5.791 1.00 0.00 N ATOM 237 CZ ARG A 17 -4.782 7.626 5.794 1.00 0.00 C ATOM 238 NH1 ARG A 17 -5.278 8.083 4.676 1.00 0.00 N ATOM 239 NH2 ARG A 17 -5.006 8.257 6.914 1.00 0.00 N ATOM 0 H ARG A 17 1.249 7.710 3.623 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.335 9.020 4.145 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.281 6.584 4.608 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.369 7.352 6.043 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.678 6.737 6.938 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.191 8.255 6.230 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.830 6.997 4.101 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.418 5.494 4.903 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.391 5.707 6.278 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.101 7.590 3.801 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.842 8.933 4.678 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.617 7.900 7.787 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.570 9.107 6.917 1.00 0.00 H new ATOM 253 N LEU A 18 1.277 10.306 5.389 1.00 0.00 N ATOM 254 CA LEU A 18 1.773 11.391 6.265 1.00 0.00 C ATOM 255 C LEU A 18 1.144 12.733 5.870 1.00 0.00 C ATOM 256 O LEU A 18 0.540 13.397 6.688 1.00 0.00 O ATOM 257 CB LEU A 18 3.273 11.392 6.007 1.00 0.00 C ATOM 258 CG LEU A 18 4.001 10.846 7.233 1.00 0.00 C ATOM 259 CD1 LEU A 18 5.486 10.670 6.910 1.00 0.00 C ATOM 260 CD2 LEU A 18 3.844 11.826 8.399 1.00 0.00 C ATOM 0 H LEU A 18 1.956 9.954 4.714 1.00 0.00 H new ATOM 0 HA LEU A 18 1.525 11.244 7.316 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.503 10.783 5.133 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.615 12.404 5.789 1.00 0.00 H new ATOM 0 HG LEU A 18 3.574 9.882 7.509 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.005 10.280 7.786 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.598 9.971 6.081 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.915 11.633 6.633 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.364 11.436 9.274 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.270 12.791 8.123 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.786 11.950 8.630 1.00 0.00 H new ATOM 272 N PRO A 19 1.307 13.090 4.622 1.00 0.00 N ATOM 273 CA PRO A 19 0.747 14.368 4.117 1.00 0.00 C ATOM 274 C PRO A 19 -0.782 14.299 4.045 1.00 0.00 C ATOM 275 O PRO A 19 -1.466 15.279 4.272 1.00 0.00 O ATOM 276 CB PRO A 19 1.357 14.502 2.723 1.00 0.00 C ATOM 277 CG PRO A 19 1.684 13.103 2.313 1.00 0.00 C ATOM 278 CD PRO A 19 2.020 12.349 3.573 1.00 0.00 C ATOM 0 HA PRO A 19 0.977 15.218 4.760 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.657 14.964 2.028 1.00 0.00 H new ATOM 0 HB3 PRO A 19 2.249 15.128 2.740 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.839 12.643 1.800 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.524 13.090 1.619 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.689 11.312 3.520 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.095 12.331 3.755 1.00 0.00 H new ATOM 286 N GLY A 20 -1.327 13.153 3.740 1.00 0.00 N ATOM 287 CA GLY A 20 -2.812 13.038 3.669 1.00 0.00 C ATOM 288 C GLY A 20 -3.224 12.251 2.421 1.00 0.00 C ATOM 289 O GLY A 20 -4.391 12.162 2.094 1.00 0.00 O ATOM 0 H GLY A 20 -0.812 12.296 3.538 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.188 12.540 4.562 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.260 14.031 3.645 1.00 0.00 H new ATOM 293 N THR A 21 -2.285 11.678 1.718 1.00 0.00 N ATOM 294 CA THR A 21 -2.633 10.909 0.508 1.00 0.00 C ATOM 295 C THR A 21 -3.452 9.686 0.877 1.00 0.00 C ATOM 296 O THR A 21 -3.082 8.922 1.747 1.00 0.00 O ATOM 297 CB THR A 21 -1.312 10.437 -0.080 1.00 0.00 C ATOM 298 OG1 THR A 21 -0.440 11.545 -0.261 1.00 0.00 O ATOM 299 CG2 THR A 21 -1.581 9.758 -1.424 1.00 0.00 C ATOM 0 H THR A 21 -1.290 11.714 1.938 1.00 0.00 H new ATOM 0 HA THR A 21 -3.212 11.519 -0.186 1.00 0.00 H new ATOM 0 HB THR A 21 -0.839 9.728 0.600 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.420 11.231 -0.610 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.639 9.416 -1.854 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.243 8.905 -1.275 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.053 10.469 -2.103 1.00 0.00 H new ATOM 307 N PRO A 22 -4.516 9.524 0.170 1.00 0.00 N ATOM 308 CA PRO A 22 -5.382 8.361 0.379 1.00 0.00 C ATOM 309 C PRO A 22 -4.679 7.125 -0.161 1.00 0.00 C ATOM 310 O PRO A 22 -4.386 7.023 -1.337 1.00 0.00 O ATOM 311 CB PRO A 22 -6.634 8.691 -0.417 1.00 0.00 C ATOM 312 CG PRO A 22 -6.185 9.671 -1.456 1.00 0.00 C ATOM 313 CD PRO A 22 -5.003 10.408 -0.877 1.00 0.00 C ATOM 0 HA PRO A 22 -5.617 8.158 1.424 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.058 7.797 -0.875 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.407 9.119 0.222 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.908 9.158 -2.377 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -6.988 10.364 -1.706 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.238 10.592 -1.632 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.295 11.379 -0.476 1.00 0.00 H new ATOM 321 N GLU A 23 -4.393 6.207 0.711 1.00 0.00 N ATOM 322 CA GLU A 23 -3.693 4.950 0.309 1.00 0.00 C ATOM 323 C GLU A 23 -4.094 4.531 -1.106 1.00 0.00 C ATOM 324 O GLU A 23 -3.320 3.955 -1.837 1.00 0.00 O ATOM 325 CB GLU A 23 -4.169 3.905 1.317 1.00 0.00 C ATOM 326 CG GLU A 23 -5.674 3.690 1.152 1.00 0.00 C ATOM 327 CD GLU A 23 -6.148 2.624 2.140 1.00 0.00 C ATOM 328 OE1 GLU A 23 -5.442 2.385 3.106 1.00 0.00 O ATOM 329 OE2 GLU A 23 -7.208 2.063 1.914 1.00 0.00 O ATOM 0 H GLU A 23 -4.616 6.270 1.704 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.610 5.071 0.305 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.637 2.966 1.163 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.946 4.235 2.332 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.207 4.625 1.326 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.898 3.380 0.131 1.00 0.00 H new ATOM 336 N ALA A 24 -5.302 4.821 -1.497 1.00 0.00 N ATOM 337 CA ALA A 24 -5.756 4.436 -2.862 1.00 0.00 C ATOM 338 C ALA A 24 -4.916 5.141 -3.932 1.00 0.00 C ATOM 339 O ALA A 24 -4.531 4.546 -4.920 1.00 0.00 O ATOM 340 CB ALA A 24 -7.212 4.893 -2.941 1.00 0.00 C ATOM 0 H ALA A 24 -5.996 5.309 -0.930 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.651 3.365 -3.037 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.619 4.644 -3.921 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.794 4.390 -2.168 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.264 5.971 -2.790 1.00 0.00 H new ATOM 346 N LEU A 25 -4.637 6.407 -3.759 1.00 0.00 N ATOM 347 CA LEU A 25 -3.838 7.132 -4.788 1.00 0.00 C ATOM 348 C LEU A 25 -2.370 6.697 -4.763 1.00 0.00 C ATOM 349 O LEU A 25 -1.768 6.471 -5.794 1.00 0.00 O ATOM 350 CB LEU A 25 -3.953 8.607 -4.411 1.00 0.00 C ATOM 351 CG LEU A 25 -4.273 9.431 -5.658 1.00 0.00 C ATOM 352 CD1 LEU A 25 -5.344 10.468 -5.318 1.00 0.00 C ATOM 353 CD2 LEU A 25 -3.007 10.145 -6.137 1.00 0.00 C ATOM 0 H LEU A 25 -4.926 6.966 -2.956 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.204 6.926 -5.794 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.734 8.742 -3.663 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.021 8.952 -3.964 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.638 8.773 -6.446 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.574 11.057 -6.205 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.246 9.961 -4.975 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.976 11.126 -4.531 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.235 10.733 -7.026 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.641 10.805 -5.350 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.241 9.407 -6.376 1.00 0.00 H new ATOM 365 N CYS A 26 -1.777 6.598 -3.606 1.00 0.00 N ATOM 366 CA CYS A 26 -0.338 6.205 -3.559 1.00 0.00 C ATOM 367 C CYS A 26 -0.163 4.685 -3.605 1.00 0.00 C ATOM 368 O CYS A 26 0.915 4.196 -3.871 1.00 0.00 O ATOM 369 CB CYS A 26 0.203 6.768 -2.247 1.00 0.00 C ATOM 370 SG CYS A 26 1.635 7.817 -2.607 1.00 0.00 S ATOM 0 H CYS A 26 -2.217 6.769 -2.702 1.00 0.00 H new ATOM 0 HA CYS A 26 0.199 6.596 -4.423 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.569 7.345 -1.737 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.489 5.957 -1.578 1.00 0.00 H new ATOM 375 N ALA A 27 -1.195 3.923 -3.371 1.00 0.00 N ATOM 376 CA ALA A 27 -1.024 2.443 -3.432 1.00 0.00 C ATOM 377 C ALA A 27 -0.954 2.024 -4.884 1.00 0.00 C ATOM 378 O ALA A 27 -0.181 1.176 -5.283 1.00 0.00 O ATOM 379 CB ALA A 27 -2.255 1.846 -2.752 1.00 0.00 C ATOM 0 H ALA A 27 -2.133 4.252 -3.144 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.113 2.104 -2.938 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.187 0.758 -2.766 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.305 2.193 -1.720 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.153 2.160 -3.284 1.00 0.00 H new ATOM 385 N THR A 28 -1.752 2.651 -5.664 1.00 0.00 N ATOM 386 CA THR A 28 -1.781 2.367 -7.121 1.00 0.00 C ATOM 387 C THR A 28 -0.526 2.959 -7.775 1.00 0.00 C ATOM 388 O THR A 28 -0.032 2.459 -8.766 1.00 0.00 O ATOM 389 CB THR A 28 -3.061 3.066 -7.607 1.00 0.00 C ATOM 390 OG1 THR A 28 -4.074 2.092 -7.819 1.00 0.00 O ATOM 391 CG2 THR A 28 -2.808 3.825 -8.912 1.00 0.00 C ATOM 0 H THR A 28 -2.408 3.370 -5.357 1.00 0.00 H new ATOM 0 HA THR A 28 -1.786 1.305 -7.367 1.00 0.00 H new ATOM 0 HB THR A 28 -3.377 3.780 -6.847 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.893 2.533 -8.127 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.729 4.311 -9.235 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.037 4.579 -8.751 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.477 3.127 -9.681 1.00 0.00 H new ATOM 399 N TYR A 29 -0.017 4.028 -7.227 1.00 0.00 N ATOM 400 CA TYR A 29 1.198 4.662 -7.814 1.00 0.00 C ATOM 401 C TYR A 29 2.462 4.082 -7.176 1.00 0.00 C ATOM 402 O TYR A 29 3.398 3.713 -7.857 1.00 0.00 O ATOM 403 CB TYR A 29 1.060 6.153 -7.487 1.00 0.00 C ATOM 404 CG TYR A 29 2.407 6.832 -7.603 1.00 0.00 C ATOM 405 CD1 TYR A 29 3.286 6.476 -8.632 1.00 0.00 C ATOM 406 CD2 TYR A 29 2.776 7.814 -6.675 1.00 0.00 C ATOM 407 CE1 TYR A 29 4.533 7.104 -8.736 1.00 0.00 C ATOM 408 CE2 TYR A 29 4.023 8.442 -6.779 1.00 0.00 C ATOM 409 CZ TYR A 29 4.902 8.087 -7.809 1.00 0.00 C ATOM 410 OH TYR A 29 6.132 8.706 -7.911 1.00 0.00 O ATOM 0 H TYR A 29 -0.390 4.490 -6.398 1.00 0.00 H new ATOM 0 HA TYR A 29 1.281 4.486 -8.886 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.348 6.619 -8.168 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.665 6.278 -6.479 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.002 5.717 -9.346 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.099 8.087 -5.879 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.211 6.830 -9.531 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.307 9.200 -6.064 1.00 0.00 H new ATOM 0 HH TYR A 29 6.228 9.363 -7.190 1.00 0.00 H new ATOM 420 N THR A 30 2.504 4.009 -5.874 1.00 0.00 N ATOM 421 CA THR A 30 3.717 3.464 -5.205 1.00 0.00 C ATOM 422 C THR A 30 3.883 1.971 -5.522 1.00 0.00 C ATOM 423 O THR A 30 4.925 1.394 -5.287 1.00 0.00 O ATOM 424 CB THR A 30 3.499 3.713 -3.708 1.00 0.00 C ATOM 425 OG1 THR A 30 4.761 3.833 -3.070 1.00 0.00 O ATOM 426 CG2 THR A 30 2.718 2.560 -3.084 1.00 0.00 C ATOM 0 H THR A 30 1.754 4.302 -5.248 1.00 0.00 H new ATOM 0 HA THR A 30 4.633 3.943 -5.551 1.00 0.00 H new ATOM 0 HB THR A 30 2.926 4.631 -3.578 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.742 4.589 -2.447 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.572 2.753 -2.021 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.748 2.471 -3.573 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.275 1.632 -3.211 1.00 0.00 H new ATOM 434 N GLY A 31 2.874 1.346 -6.070 1.00 0.00 N ATOM 435 CA GLY A 31 3.000 -0.100 -6.415 1.00 0.00 C ATOM 436 C GLY A 31 2.090 -0.945 -5.519 1.00 0.00 C ATOM 437 O GLY A 31 1.423 -1.851 -5.980 1.00 0.00 O ATOM 0 H GLY A 31 1.974 1.771 -6.292 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.736 -0.255 -7.461 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.035 -0.420 -6.297 1.00 0.00 H new ATOM 441 N CYS A 32 2.063 -0.668 -4.245 1.00 0.00 N ATOM 442 CA CYS A 32 1.202 -1.468 -3.326 1.00 0.00 C ATOM 443 C CYS A 32 -0.204 -1.637 -3.915 1.00 0.00 C ATOM 444 O CYS A 32 -0.523 -1.094 -4.954 1.00 0.00 O ATOM 445 CB CYS A 32 1.151 -0.660 -2.028 1.00 0.00 C ATOM 446 SG CYS A 32 1.003 -1.788 -0.617 1.00 0.00 S ATOM 0 H CYS A 32 2.599 0.077 -3.800 1.00 0.00 H new ATOM 0 HA CYS A 32 1.595 -2.472 -3.167 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.051 -0.054 -1.929 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.305 0.027 -2.048 1.00 0.00 H new ATOM 451 N ILE A 33 -1.047 -2.388 -3.260 1.00 0.00 N ATOM 452 CA ILE A 33 -2.432 -2.591 -3.781 1.00 0.00 C ATOM 453 C ILE A 33 -3.430 -2.579 -2.620 1.00 0.00 C ATOM 454 O ILE A 33 -3.078 -2.838 -1.488 1.00 0.00 O ATOM 455 CB ILE A 33 -2.411 -3.965 -4.453 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.310 -5.055 -3.381 1.00 0.00 C ATOM 457 CG2 ILE A 33 -1.205 -4.063 -5.389 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.540 -5.963 -3.459 1.00 0.00 C ATOM 0 H ILE A 33 -0.838 -2.871 -2.386 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.733 -1.806 -4.475 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.327 -4.099 -5.028 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.402 -5.641 -3.527 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.241 -4.602 -2.392 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.193 -5.043 -5.866 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.273 -3.289 -6.153 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.288 -3.927 -4.816 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.469 -6.739 -2.697 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.440 -5.371 -3.292 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.588 -6.426 -4.444 1.00 0.00 H new ATOM 470 N ILE A 34 -4.672 -2.279 -2.888 1.00 0.00 N ATOM 471 CA ILE A 34 -5.677 -2.254 -1.786 1.00 0.00 C ATOM 472 C ILE A 34 -6.984 -2.916 -2.227 1.00 0.00 C ATOM 473 O ILE A 34 -7.427 -2.759 -3.347 1.00 0.00 O ATOM 474 CB ILE A 34 -5.903 -0.774 -1.482 1.00 0.00 C ATOM 475 CG1 ILE A 34 -4.565 -0.120 -1.130 1.00 0.00 C ATOM 476 CG2 ILE A 34 -6.865 -0.635 -0.299 1.00 0.00 C ATOM 477 CD1 ILE A 34 -4.752 1.392 -1.000 1.00 0.00 C ATOM 0 H ILE A 34 -5.033 -2.052 -3.815 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.330 -2.803 -0.911 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.332 -0.284 -2.356 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.182 -0.531 -0.196 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.827 -0.340 -1.901 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.026 0.421 -0.083 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.817 -1.103 -0.547 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.438 -1.124 0.577 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.798 1.856 -0.749 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.115 1.796 -1.945 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.476 1.603 -0.213 1.00 0.00 H new ATOM 489 N ILE A 35 -7.605 -3.649 -1.346 1.00 0.00 N ATOM 490 CA ILE A 35 -8.888 -4.319 -1.699 1.00 0.00 C ATOM 491 C ILE A 35 -9.787 -4.403 -0.462 1.00 0.00 C ATOM 492 O ILE A 35 -9.307 -4.375 0.654 1.00 0.00 O ATOM 493 CB ILE A 35 -8.497 -5.720 -2.189 1.00 0.00 C ATOM 494 CG1 ILE A 35 -8.156 -6.625 -0.996 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.283 -5.621 -3.115 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.804 -6.221 -0.398 1.00 0.00 C ATOM 0 H ILE A 35 -7.279 -3.814 -0.394 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.444 -3.774 -2.462 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.339 -6.150 -2.732 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.935 -6.549 -0.238 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.124 -7.666 -1.317 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.007 -6.617 -3.461 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.529 -4.994 -3.972 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.446 -5.181 -2.572 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.572 -6.869 0.447 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.027 -6.320 -1.156 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.851 -5.186 -0.060 1.00 0.00 H new ATOM 508 N PRO A 36 -11.065 -4.508 -0.700 1.00 0.00 N ATOM 509 CA PRO A 36 -12.037 -4.604 0.416 1.00 0.00 C ATOM 510 C PRO A 36 -11.912 -5.965 1.105 1.00 0.00 C ATOM 511 O PRO A 36 -12.792 -6.798 1.018 1.00 0.00 O ATOM 512 CB PRO A 36 -13.392 -4.460 -0.275 1.00 0.00 C ATOM 513 CG PRO A 36 -13.153 -4.901 -1.684 1.00 0.00 C ATOM 514 CD PRO A 36 -11.723 -4.551 -2.012 1.00 0.00 C ATOM 0 HA PRO A 36 -11.883 -3.854 1.191 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.150 -5.076 0.209 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.747 -3.430 -0.238 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.323 -5.973 -1.788 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.840 -4.402 -2.367 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.268 -5.297 -2.664 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.653 -3.593 -2.526 1.00 0.00 H new ATOM 522 N GLY A 37 -10.822 -6.198 1.787 1.00 0.00 N ATOM 523 CA GLY A 37 -10.640 -7.501 2.473 1.00 0.00 C ATOM 524 C GLY A 37 -9.149 -7.822 2.560 1.00 0.00 C ATOM 525 O GLY A 37 -8.367 -7.447 1.709 1.00 0.00 O ATOM 0 H GLY A 37 -10.052 -5.539 1.896 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.074 -7.463 3.472 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.162 -8.288 1.928 1.00 0.00 H new ATOM 529 N ALA A 38 -8.755 -8.518 3.585 1.00 0.00 N ATOM 530 CA ALA A 38 -7.315 -8.883 3.752 1.00 0.00 C ATOM 531 C ALA A 38 -6.996 -10.164 2.979 1.00 0.00 C ATOM 532 O ALA A 38 -6.165 -10.957 3.378 1.00 0.00 O ATOM 533 CB ALA A 38 -7.150 -9.121 5.242 1.00 0.00 C ATOM 0 H ALA A 38 -9.371 -8.855 4.324 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.647 -8.108 3.375 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -6.117 -9.395 5.454 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.403 -8.211 5.786 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.812 -9.928 5.557 1.00 0.00 H new ATOM 539 N THR A 39 -7.655 -10.368 1.882 1.00 0.00 N ATOM 540 CA THR A 39 -7.417 -11.592 1.066 1.00 0.00 C ATOM 541 C THR A 39 -6.221 -11.398 0.134 1.00 0.00 C ATOM 542 O THR A 39 -6.011 -12.155 -0.794 1.00 0.00 O ATOM 543 CB THR A 39 -8.711 -11.770 0.281 1.00 0.00 C ATOM 544 OG1 THR A 39 -8.867 -13.134 -0.078 1.00 0.00 O ATOM 545 CG2 THR A 39 -8.685 -10.903 -0.977 1.00 0.00 C ATOM 0 H THR A 39 -8.359 -9.733 1.506 1.00 0.00 H new ATOM 0 HA THR A 39 -7.179 -12.466 1.673 1.00 0.00 H new ATOM 0 HB THR A 39 -9.551 -11.462 0.904 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.700 -13.247 -0.581 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.614 -11.037 -1.531 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.579 -9.855 -0.695 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.843 -11.197 -1.604 1.00 0.00 H new ATOM 553 N CYS A 40 -5.452 -10.385 0.384 1.00 0.00 N ATOM 554 CA CYS A 40 -4.254 -10.101 -0.465 1.00 0.00 C ATOM 555 C CYS A 40 -3.596 -11.409 -0.916 1.00 0.00 C ATOM 556 O CYS A 40 -3.728 -12.426 -0.267 1.00 0.00 O ATOM 557 CB CYS A 40 -3.295 -9.322 0.438 1.00 0.00 C ATOM 558 SG CYS A 40 -4.115 -7.840 1.077 1.00 0.00 S ATOM 0 H CYS A 40 -5.598 -9.727 1.150 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.520 -9.544 -1.364 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.968 -9.952 1.265 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.402 -9.042 -0.121 1.00 0.00 H new ATOM 563 N PRO A 41 -2.905 -11.334 -2.021 1.00 0.00 N ATOM 564 CA PRO A 41 -2.215 -12.526 -2.569 1.00 0.00 C ATOM 565 C PRO A 41 -0.973 -12.852 -1.735 1.00 0.00 C ATOM 566 O PRO A 41 -0.696 -12.212 -0.739 1.00 0.00 O ATOM 567 CB PRO A 41 -1.824 -12.096 -3.979 1.00 0.00 C ATOM 568 CG PRO A 41 -1.740 -10.604 -3.920 1.00 0.00 C ATOM 569 CD PRO A 41 -2.703 -10.145 -2.855 1.00 0.00 C ATOM 0 HA PRO A 41 -2.834 -13.423 -2.559 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.870 -12.533 -4.275 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.564 -12.421 -4.710 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.725 -10.285 -3.684 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.996 -10.166 -4.885 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.293 -9.317 -2.277 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.641 -9.798 -3.288 1.00 0.00 H new ATOM 577 N GLY A 42 -0.222 -13.840 -2.134 1.00 0.00 N ATOM 578 CA GLY A 42 1.002 -14.204 -1.363 1.00 0.00 C ATOM 579 C GLY A 42 2.199 -13.419 -1.904 1.00 0.00 C ATOM 580 O GLY A 42 3.323 -13.617 -1.486 1.00 0.00 O ATOM 0 H GLY A 42 -0.401 -14.411 -2.960 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.857 -13.984 -0.305 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.190 -15.275 -1.443 1.00 0.00 H new ATOM 584 N ASP A 43 1.970 -12.528 -2.831 1.00 0.00 N ATOM 585 CA ASP A 43 3.097 -11.732 -3.394 1.00 0.00 C ATOM 586 C ASP A 43 3.015 -10.289 -2.894 1.00 0.00 C ATOM 587 O ASP A 43 3.995 -9.571 -2.871 1.00 0.00 O ATOM 588 CB ASP A 43 2.902 -11.787 -4.909 1.00 0.00 C ATOM 589 CG ASP A 43 4.072 -12.534 -5.550 1.00 0.00 C ATOM 590 OD1 ASP A 43 5.197 -12.092 -5.379 1.00 0.00 O ATOM 591 OD2 ASP A 43 3.825 -13.534 -6.203 1.00 0.00 O ATOM 0 H ASP A 43 1.052 -12.318 -3.222 1.00 0.00 H new ATOM 0 HA ASP A 43 4.071 -12.120 -3.096 1.00 0.00 H new ATOM 0 HB2 ASP A 43 1.964 -12.288 -5.147 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.836 -10.777 -5.314 1.00 0.00 H new ATOM 596 N TYR A 44 1.851 -9.864 -2.493 1.00 0.00 N ATOM 597 CA TYR A 44 1.693 -8.471 -1.992 1.00 0.00 C ATOM 598 C TYR A 44 1.246 -8.493 -0.529 1.00 0.00 C ATOM 599 O TYR A 44 0.795 -7.500 0.009 1.00 0.00 O ATOM 600 CB TYR A 44 0.607 -7.860 -2.875 1.00 0.00 C ATOM 601 CG TYR A 44 0.990 -8.032 -4.324 1.00 0.00 C ATOM 602 CD1 TYR A 44 2.338 -8.017 -4.695 1.00 0.00 C ATOM 603 CD2 TYR A 44 -0.003 -8.205 -5.296 1.00 0.00 C ATOM 604 CE1 TYR A 44 2.697 -8.175 -6.040 1.00 0.00 C ATOM 605 CE2 TYR A 44 0.355 -8.364 -6.641 1.00 0.00 C ATOM 606 CZ TYR A 44 1.705 -8.348 -7.012 1.00 0.00 C ATOM 607 OH TYR A 44 2.058 -8.503 -8.337 1.00 0.00 O ATOM 0 H TYR A 44 0.998 -10.424 -2.491 1.00 0.00 H new ATOM 0 HA TYR A 44 2.622 -7.902 -2.035 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.351 -8.342 -2.680 1.00 0.00 H new ATOM 0 HB3 TYR A 44 0.485 -6.802 -2.642 1.00 0.00 H new ATOM 0 HD1 TYR A 44 3.103 -7.884 -3.944 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.044 -8.216 -5.009 1.00 0.00 H new ATOM 0 HE1 TYR A 44 3.738 -8.163 -6.326 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.410 -8.499 -7.391 1.00 0.00 H new ATOM 0 HH TYR A 44 1.250 -8.613 -8.880 1.00 0.00 H new ATOM 617 N ALA A 45 1.365 -9.620 0.116 1.00 0.00 N ATOM 618 CA ALA A 45 0.944 -9.708 1.544 1.00 0.00 C ATOM 619 C ALA A 45 2.093 -9.295 2.470 1.00 0.00 C ATOM 620 O ALA A 45 2.193 -9.751 3.591 1.00 0.00 O ATOM 621 CB ALA A 45 0.584 -11.178 1.758 1.00 0.00 C ATOM 0 H ALA A 45 1.735 -10.483 -0.282 1.00 0.00 H new ATOM 0 HA ALA A 45 0.109 -9.044 1.768 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.263 -11.328 2.789 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.224 -11.457 1.082 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.457 -11.799 1.556 1.00 0.00 H new ATOM 627 N ASN A 46 2.957 -8.431 2.012 1.00 0.00 N ATOM 628 CA ASN A 46 4.097 -7.987 2.868 1.00 0.00 C ATOM 629 C ASN A 46 3.788 -6.622 3.491 1.00 0.00 C ATOM 630 O ASN A 46 4.449 -6.269 4.455 1.00 0.00 O ATOM 631 CB ASN A 46 5.290 -7.887 1.918 1.00 0.00 C ATOM 632 CG ASN A 46 6.441 -8.746 2.446 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.622 -8.855 3.735 1.00 0.00 O flip ATOM 634 ND2 ASN A 46 7.184 -9.326 1.678 1.00 0.00 N flip ATOM 635 OXT ASN A 46 2.897 -5.953 2.993 1.00 0.00 O ATOM 0 H ASN A 46 2.924 -8.013 1.082 1.00 0.00 H new ATOM 0 HA ASN A 46 4.290 -8.675 3.691 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.002 -8.220 0.921 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.610 -6.849 1.828 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.044 -9.242 0.671 1.00 0.00 H new ATOM 0 HD22 ASN A 46 7.948 -9.897 2.040 1.00 0.00 H new TER 642 ASN A 46