USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 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 1 THR N :NH3+ -156:sc= 1.21 (180deg=0.026!) USER MOD Single : A 1 THR OG1 : rot -150:sc= 0 USER MOD Single : A 2 THR OG1 : rot 20:sc= 0.975 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 20:sc= 0.11 USER MOD Single : A 12 ASN : amide:sc= 1.13 K(o=1.1,f=-0.083) USER MOD Single : A 14 ASN : amide:sc= 1.18 K(o=1.2,f=-0.017) USER MOD Single : A 21 THR OG1 : rot 120:sc= 0.00496 USER MOD Single : A 28 THR OG1 : rot 85:sc= 0.322 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 98:sc= 1.34 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 : amide:sc= 0.4 X(o=0.4,f=-0.00096) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -6.188 0.928 4.963 1.00 0.00 N ATOM 2 CA THR A 1 -5.081 -0.047 5.069 1.00 0.00 C ATOM 3 C THR A 1 -4.817 -0.685 3.709 1.00 0.00 C ATOM 4 O THR A 1 -5.741 -1.167 3.050 1.00 0.00 O ATOM 5 CB THR A 1 -5.401 -1.152 6.096 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.857 -0.566 7.323 1.00 0.00 O ATOM 7 CG2 THR A 1 -4.179 -2.019 6.378 1.00 0.00 C ATOM 0 H1 THR A 1 -6.107 1.629 5.727 1.00 0.00 H new ATOM 0 H2 THR A 1 -6.139 1.410 4.043 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.098 0.431 5.045 1.00 0.00 H new ATOM 0 HA THR A 1 -4.195 0.491 5.406 1.00 0.00 H new ATOM 0 HB THR A 1 -6.183 -1.782 5.672 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.611 -1.146 8.074 1.00 0.00 H new ATOM 0 HG21 THR A 1 -4.438 -2.788 7.106 1.00 0.00 H new ATOM 0 HG22 THR A 1 -3.847 -2.492 5.454 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.377 -1.398 6.777 1.00 0.00 H new ATOM 17 N THR A 2 -3.558 -0.690 3.297 1.00 0.00 N ATOM 18 CA THR A 2 -3.188 -1.200 1.990 1.00 0.00 C ATOM 19 C THR A 2 -2.175 -2.334 2.118 1.00 0.00 C ATOM 20 O THR A 2 -1.376 -2.369 3.057 1.00 0.00 O ATOM 21 CB THR A 2 -2.622 -0.067 1.101 1.00 0.00 C ATOM 22 OG1 THR A 2 -2.419 -0.532 -0.240 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.309 0.471 1.656 1.00 0.00 C ATOM 0 H THR A 2 -2.775 -0.345 3.852 1.00 0.00 H new ATOM 0 HA THR A 2 -4.086 -1.595 1.515 1.00 0.00 H new ATOM 0 HB THR A 2 -3.354 0.741 1.097 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.958 -1.336 -0.392 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.938 1.265 1.008 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.473 0.867 2.658 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.575 -0.334 1.699 1.00 0.00 H new ATOM 31 N CYS A 3 -2.239 -3.267 1.182 1.00 0.00 N ATOM 32 CA CYS A 3 -1.340 -4.408 1.154 1.00 0.00 C ATOM 33 C CYS A 3 -0.463 -4.341 -0.101 1.00 0.00 C ATOM 34 O CYS A 3 -0.971 -4.164 -1.214 1.00 0.00 O ATOM 35 CB CYS A 3 -2.155 -5.703 1.173 1.00 0.00 C ATOM 36 SG CYS A 3 -3.621 -5.628 2.259 1.00 0.00 S ATOM 0 H CYS A 3 -2.917 -3.254 0.420 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.694 -4.389 2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.477 -5.935 0.158 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.513 -6.522 1.499 1.00 0.00 H new ATOM 41 N CYS A 4 0.845 -4.475 0.073 1.00 0.00 N ATOM 42 CA CYS A 4 1.774 -4.310 -1.036 1.00 0.00 C ATOM 43 C CYS A 4 2.431 -5.632 -1.425 1.00 0.00 C ATOM 44 O CYS A 4 3.101 -6.267 -0.612 1.00 0.00 O ATOM 45 CB CYS A 4 2.840 -3.272 -0.685 1.00 0.00 C ATOM 46 SG CYS A 4 2.157 -1.618 -0.314 1.00 0.00 S ATOM 0 H CYS A 4 1.285 -4.696 0.966 1.00 0.00 H new ATOM 0 HA CYS A 4 1.203 -3.960 -1.895 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.407 -3.623 0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.541 -3.188 -1.515 1.00 0.00 H new ATOM 51 N PRO A 5 2.203 -6.071 -2.673 1.00 0.00 N ATOM 52 CA PRO A 5 2.862 -7.254 -3.248 1.00 0.00 C ATOM 53 C PRO A 5 4.378 -7.099 -3.302 1.00 0.00 C ATOM 54 O PRO A 5 5.112 -7.764 -2.582 1.00 0.00 O ATOM 55 CB PRO A 5 2.292 -7.313 -4.671 1.00 0.00 C ATOM 56 CG PRO A 5 1.003 -6.575 -4.594 1.00 0.00 C ATOM 57 CD PRO A 5 1.250 -5.464 -3.620 1.00 0.00 C ATOM 0 HA PRO A 5 2.681 -8.151 -2.656 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.970 -6.851 -5.388 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.140 -8.343 -4.994 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.712 -6.187 -5.570 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.196 -7.225 -4.255 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.668 -4.583 -4.107 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.332 -5.148 -3.124 1.00 0.00 H new ATOM 65 N SER A 6 4.828 -6.223 -4.180 1.00 0.00 N ATOM 66 CA SER A 6 6.247 -5.911 -4.309 1.00 0.00 C ATOM 67 C SER A 6 6.735 -5.071 -3.129 1.00 0.00 C ATOM 68 O SER A 6 6.042 -4.158 -2.668 1.00 0.00 O ATOM 69 CB SER A 6 6.495 -5.166 -5.627 1.00 0.00 C ATOM 70 OG SER A 6 7.866 -4.861 -5.810 1.00 0.00 O ATOM 0 H SER A 6 4.227 -5.707 -4.823 1.00 0.00 H new ATOM 0 HA SER A 6 6.807 -6.846 -4.311 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.144 -5.775 -6.460 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.913 -4.244 -5.638 1.00 0.00 H new ATOM 0 HG SER A 6 7.985 -4.389 -6.660 1.00 0.00 H new ATOM 76 N ILE A 7 7.944 -5.376 -2.660 1.00 0.00 N ATOM 77 CA ILE A 7 8.556 -4.647 -1.556 1.00 0.00 C ATOM 78 C ILE A 7 8.956 -3.245 -2.021 1.00 0.00 C ATOM 79 O ILE A 7 9.054 -2.304 -1.226 1.00 0.00 O ATOM 80 CB ILE A 7 9.804 -5.387 -1.012 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.464 -6.845 -0.679 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.348 -4.684 0.225 1.00 0.00 C ATOM 83 CD1 ILE A 7 10.656 -7.652 -0.205 1.00 0.00 C ATOM 0 H ILE A 7 8.521 -6.130 -3.033 1.00 0.00 H new ATOM 0 HA ILE A 7 7.823 -4.577 -0.752 1.00 0.00 H new ATOM 0 HB ILE A 7 10.570 -5.374 -1.787 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.694 -6.863 0.092 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.041 -7.322 -1.563 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.224 -5.219 0.592 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.628 -3.662 -0.031 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.582 -4.667 1.000 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.341 -8.673 0.012 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.419 -7.665 -0.983 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.066 -7.199 0.698 1.00 0.00 H new ATOM 95 N VAL A 8 9.175 -3.109 -3.328 1.00 0.00 N ATOM 96 CA VAL A 8 9.481 -1.815 -3.927 1.00 0.00 C ATOM 97 C VAL A 8 8.289 -0.873 -3.767 1.00 0.00 C ATOM 98 O VAL A 8 8.449 0.336 -3.608 1.00 0.00 O ATOM 99 CB VAL A 8 9.844 -1.959 -5.426 1.00 0.00 C ATOM 100 CG1 VAL A 8 10.283 -0.628 -6.022 1.00 0.00 C ATOM 101 CG2 VAL A 8 10.930 -3.007 -5.615 1.00 0.00 C ATOM 0 H VAL A 8 9.146 -3.883 -3.992 1.00 0.00 H new ATOM 0 HA VAL A 8 10.346 -1.399 -3.410 1.00 0.00 H new ATOM 0 HB VAL A 8 8.947 -2.283 -5.954 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.530 -0.765 -7.075 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.474 0.096 -5.931 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.160 -0.262 -5.488 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.171 -3.094 -6.674 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.822 -2.711 -5.063 1.00 0.00 H new ATOM 0 HG23 VAL A 8 10.576 -3.969 -5.244 1.00 0.00 H new ATOM 111 N ALA A 9 7.091 -1.442 -3.778 1.00 0.00 N ATOM 112 CA ALA A 9 5.884 -0.668 -3.546 1.00 0.00 C ATOM 113 C ALA A 9 5.809 -0.241 -2.081 1.00 0.00 C ATOM 114 O ALA A 9 5.420 0.884 -1.774 1.00 0.00 O ATOM 115 CB ALA A 9 4.652 -1.471 -3.942 1.00 0.00 C ATOM 0 H ALA A 9 6.932 -2.436 -3.945 1.00 0.00 H new ATOM 0 HA ALA A 9 5.915 0.229 -4.165 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.757 -0.876 -3.762 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.710 -1.728 -5.000 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.607 -2.384 -3.348 1.00 0.00 H new ATOM 121 N ARG A 10 6.208 -1.145 -1.189 1.00 0.00 N ATOM 122 CA ARG A 10 6.243 -0.866 0.248 1.00 0.00 C ATOM 123 C ARG A 10 7.093 0.367 0.552 1.00 0.00 C ATOM 124 O ARG A 10 6.645 1.291 1.240 1.00 0.00 O ATOM 125 CB ARG A 10 6.806 -2.077 1.001 1.00 0.00 C ATOM 126 CG ARG A 10 6.966 -1.857 2.499 1.00 0.00 C ATOM 127 CD ARG A 10 5.626 -1.873 3.218 1.00 0.00 C ATOM 128 NE ARG A 10 4.987 -3.183 3.148 1.00 0.00 N ATOM 129 CZ ARG A 10 4.001 -3.586 3.949 1.00 0.00 C ATOM 130 NH1 ARG A 10 3.497 -2.774 4.867 1.00 0.00 N ATOM 131 NH2 ARG A 10 3.519 -4.812 3.821 1.00 0.00 N ATOM 0 H ARG A 10 6.514 -2.086 -1.438 1.00 0.00 H new ATOM 0 HA ARG A 10 5.223 -0.669 0.578 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.148 -2.931 0.838 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.776 -2.336 0.577 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.610 -2.632 2.914 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.462 -0.902 2.675 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.771 -1.595 4.262 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.968 -1.124 2.777 1.00 0.00 H new ATOM 0 HE ARG A 10 5.318 -3.835 2.437 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.864 -1.827 4.967 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.742 -3.096 5.473 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.902 -5.439 3.114 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.764 -5.129 4.429 1.00 0.00 H new ATOM 145 N SER A 11 8.314 0.378 0.037 1.00 0.00 N ATOM 146 CA SER A 11 9.239 1.472 0.295 1.00 0.00 C ATOM 147 C SER A 11 8.731 2.792 -0.285 1.00 0.00 C ATOM 148 O SER A 11 8.710 3.809 0.411 1.00 0.00 O ATOM 149 CB SER A 11 10.619 1.126 -0.262 1.00 0.00 C ATOM 150 OG SER A 11 10.513 0.485 -1.522 1.00 0.00 O ATOM 0 H SER A 11 8.687 -0.358 -0.562 1.00 0.00 H new ATOM 0 HA SER A 11 9.315 1.606 1.374 1.00 0.00 H new ATOM 0 HB2 SER A 11 11.213 2.034 -0.361 1.00 0.00 H new ATOM 0 HB3 SER A 11 11.145 0.476 0.437 1.00 0.00 H new ATOM 0 HG SER A 11 9.634 0.674 -1.912 1.00 0.00 H new ATOM 156 N ASN A 12 8.300 2.770 -1.543 1.00 0.00 N ATOM 157 CA ASN A 12 7.782 3.978 -2.191 1.00 0.00 C ATOM 158 C ASN A 12 6.541 4.501 -1.477 1.00 0.00 C ATOM 159 O ASN A 12 6.373 5.711 -1.318 1.00 0.00 O ATOM 160 CB ASN A 12 7.448 3.729 -3.664 1.00 0.00 C ATOM 161 CG ASN A 12 8.664 3.769 -4.570 1.00 0.00 C ATOM 162 OD1 ASN A 12 9.042 4.827 -5.066 1.00 0.00 O ATOM 163 ND2 ASN A 12 9.282 2.623 -4.797 1.00 0.00 N ATOM 0 H ASN A 12 8.297 1.938 -2.133 1.00 0.00 H new ATOM 0 HA ASN A 12 8.572 4.727 -2.131 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.964 2.757 -3.760 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.730 4.478 -3.998 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.103 2.597 -5.402 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.938 1.764 -4.367 1.00 0.00 H new ATOM 170 N PHE A 13 5.676 3.591 -1.040 1.00 0.00 N ATOM 171 CA PHE A 13 4.438 3.978 -0.368 1.00 0.00 C ATOM 172 C PHE A 13 4.734 4.745 0.918 1.00 0.00 C ATOM 173 O PHE A 13 4.128 5.783 1.187 1.00 0.00 O ATOM 174 CB PHE A 13 3.570 2.751 -0.051 1.00 0.00 C ATOM 175 CG PHE A 13 2.233 3.108 0.538 1.00 0.00 C ATOM 176 CD1 PHE A 13 2.083 3.263 1.907 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.133 3.302 -0.277 1.00 0.00 C ATOM 178 CE1 PHE A 13 0.861 3.607 2.449 1.00 0.00 C ATOM 179 CE2 PHE A 13 -0.093 3.643 0.261 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.227 3.797 1.626 1.00 0.00 C ATOM 0 H PHE A 13 5.808 2.584 -1.138 1.00 0.00 H new ATOM 0 HA PHE A 13 3.887 4.627 -1.049 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.416 2.177 -0.965 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.106 2.105 0.645 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.932 3.113 2.557 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.233 3.186 -1.346 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.758 3.727 3.517 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.946 3.789 -0.386 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.184 4.066 2.048 1.00 0.00 H new ATOM 190 N ASN A 14 5.671 4.232 1.702 1.00 0.00 N ATOM 191 CA ASN A 14 6.048 4.858 2.967 1.00 0.00 C ATOM 192 C ASN A 14 6.537 6.287 2.764 1.00 0.00 C ATOM 193 O ASN A 14 6.294 7.159 3.598 1.00 0.00 O ATOM 194 CB ASN A 14 7.127 4.038 3.671 1.00 0.00 C ATOM 195 CG ASN A 14 6.546 2.928 4.526 1.00 0.00 C ATOM 196 OD1 ASN A 14 6.276 3.123 5.706 1.00 0.00 O ATOM 197 ND2 ASN A 14 6.342 1.759 3.942 1.00 0.00 N ATOM 0 H ASN A 14 6.188 3.380 1.485 1.00 0.00 H new ATOM 0 HA ASN A 14 5.155 4.890 3.591 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.795 3.607 2.926 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.730 4.697 4.296 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.948 0.984 4.476 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.578 1.632 2.958 1.00 0.00 H new ATOM 204 N VAL A 15 7.216 6.525 1.651 1.00 0.00 N ATOM 205 CA VAL A 15 7.702 7.858 1.330 1.00 0.00 C ATOM 206 C VAL A 15 6.552 8.729 0.823 1.00 0.00 C ATOM 207 O VAL A 15 6.468 9.914 1.142 1.00 0.00 O ATOM 208 CB VAL A 15 8.826 7.803 0.267 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.358 9.194 -0.056 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.957 6.893 0.724 1.00 0.00 C ATOM 0 H VAL A 15 7.442 5.813 0.956 1.00 0.00 H new ATOM 0 HA VAL A 15 8.113 8.294 2.240 1.00 0.00 H new ATOM 0 HB VAL A 15 8.395 7.391 -0.645 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.146 9.117 -0.806 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.548 9.813 -0.443 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.761 9.648 0.849 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.736 6.869 -0.038 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.374 7.272 1.657 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.572 5.885 0.881 1.00 0.00 H new ATOM 220 N CYS A 16 5.654 8.116 0.058 1.00 0.00 N ATOM 221 CA CYS A 16 4.521 8.824 -0.534 1.00 0.00 C ATOM 222 C CYS A 16 3.549 9.326 0.536 1.00 0.00 C ATOM 223 O CYS A 16 3.093 10.464 0.476 1.00 0.00 O ATOM 224 CB CYS A 16 3.783 7.920 -1.531 1.00 0.00 C ATOM 225 SG CYS A 16 2.421 8.738 -2.427 1.00 0.00 S ATOM 0 H CYS A 16 5.689 7.122 -0.169 1.00 0.00 H new ATOM 0 HA CYS A 16 4.917 9.691 -1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.501 7.538 -2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.383 7.059 -0.995 1.00 0.00 H new ATOM 230 N ARG A 17 3.245 8.492 1.526 1.00 0.00 N ATOM 231 CA ARG A 17 2.265 8.863 2.546 1.00 0.00 C ATOM 232 C ARG A 17 2.907 9.662 3.682 1.00 0.00 C ATOM 233 O ARG A 17 2.212 10.206 4.540 1.00 0.00 O ATOM 234 CB ARG A 17 1.568 7.619 3.102 1.00 0.00 C ATOM 235 CG ARG A 17 0.400 7.950 4.020 1.00 0.00 C ATOM 236 CD ARG A 17 -0.360 6.711 4.457 1.00 0.00 C ATOM 237 NE ARG A 17 0.438 5.848 5.329 1.00 0.00 N ATOM 238 CZ ARG A 17 0.030 5.416 6.521 1.00 0.00 C ATOM 239 NH1 ARG A 17 -1.092 5.883 7.052 1.00 0.00 N ATOM 240 NH2 ARG A 17 0.778 4.558 7.204 1.00 0.00 N ATOM 0 H ARG A 17 3.656 7.566 1.645 1.00 0.00 H new ATOM 0 HA ARG A 17 1.522 9.501 2.068 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.209 7.009 2.273 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.294 7.017 3.649 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.771 8.475 4.900 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.281 8.629 3.507 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.269 7.010 4.979 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.669 6.148 3.576 1.00 0.00 H new ATOM 0 HE ARG A 17 1.361 5.560 5.005 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.646 6.575 6.547 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.401 5.550 7.965 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.663 4.231 6.816 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.468 4.226 8.117 1.00 0.00 H new ATOM 254 N LEU A 18 4.230 9.747 3.669 1.00 0.00 N ATOM 255 CA LEU A 18 4.973 10.452 4.717 1.00 0.00 C ATOM 256 C LEU A 18 4.475 11.902 4.890 1.00 0.00 C ATOM 257 O LEU A 18 4.167 12.310 6.011 1.00 0.00 O ATOM 258 CB LEU A 18 6.480 10.408 4.407 1.00 0.00 C ATOM 259 CG LEU A 18 7.439 10.646 5.588 1.00 0.00 C ATOM 260 CD1 LEU A 18 7.452 12.103 6.025 1.00 0.00 C ATOM 261 CD2 LEU A 18 7.086 9.733 6.755 1.00 0.00 C ATOM 0 H LEU A 18 4.817 9.336 2.943 1.00 0.00 H new ATOM 0 HA LEU A 18 4.797 9.945 5.666 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.709 9.434 3.974 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.691 11.155 3.642 1.00 0.00 H new ATOM 0 HG LEU A 18 8.446 10.403 5.247 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.141 12.226 6.860 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.774 12.729 5.193 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.450 12.399 6.335 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.774 9.915 7.580 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.066 9.937 7.081 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.165 8.693 6.440 1.00 0.00 H new ATOM 273 N PRO A 19 4.366 12.707 3.801 1.00 0.00 N ATOM 274 CA PRO A 19 3.889 14.093 3.895 1.00 0.00 C ATOM 275 C PRO A 19 2.388 14.195 4.191 1.00 0.00 C ATOM 276 O PRO A 19 1.817 15.284 4.164 1.00 0.00 O ATOM 277 CB PRO A 19 4.195 14.692 2.511 1.00 0.00 C ATOM 278 CG PRO A 19 5.058 13.693 1.816 1.00 0.00 C ATOM 279 CD PRO A 19 4.716 12.363 2.413 1.00 0.00 C ATOM 0 HA PRO A 19 4.376 14.615 4.719 1.00 0.00 H new ATOM 0 HB2 PRO A 19 3.277 14.872 1.951 1.00 0.00 H new ATOM 0 HB3 PRO A 19 4.705 15.651 2.604 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.872 13.698 0.742 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.114 13.924 1.958 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.884 11.888 1.892 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.557 11.671 2.368 1.00 0.00 H new ATOM 287 N GLY A 20 1.752 13.063 4.470 1.00 0.00 N ATOM 288 CA GLY A 20 0.340 13.066 4.804 1.00 0.00 C ATOM 289 C GLY A 20 -0.548 12.920 3.586 1.00 0.00 C ATOM 290 O GLY A 20 -1.637 13.489 3.527 1.00 0.00 O ATOM 0 H GLY A 20 2.190 12.142 4.471 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.133 12.252 5.499 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.094 13.995 5.319 1.00 0.00 H new ATOM 294 N THR A 21 -0.077 12.159 2.613 1.00 0.00 N ATOM 295 CA THR A 21 -0.830 11.917 1.392 1.00 0.00 C ATOM 296 C THR A 21 -1.726 10.691 1.565 1.00 0.00 C ATOM 297 O THR A 21 -1.280 9.673 2.092 1.00 0.00 O ATOM 298 CB THR A 21 0.132 11.712 0.201 1.00 0.00 C ATOM 299 OG1 THR A 21 1.027 12.829 0.116 1.00 0.00 O ATOM 300 CG2 THR A 21 -0.622 11.569 -1.115 1.00 0.00 C ATOM 0 H THR A 21 0.830 11.694 2.645 1.00 0.00 H new ATOM 0 HA THR A 21 -1.456 12.785 1.187 1.00 0.00 H new ATOM 0 HB THR A 21 0.688 10.790 0.372 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.951 12.516 0.211 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.090 11.427 -1.928 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.288 10.708 -1.061 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.207 12.470 -1.299 1.00 0.00 H new ATOM 308 N PRO A 22 -3.006 10.790 1.160 1.00 0.00 N ATOM 309 CA PRO A 22 -3.973 9.691 1.267 1.00 0.00 C ATOM 310 C PRO A 22 -3.421 8.370 0.735 1.00 0.00 C ATOM 311 O PRO A 22 -2.857 8.314 -0.362 1.00 0.00 O ATOM 312 CB PRO A 22 -5.166 10.162 0.417 1.00 0.00 C ATOM 313 CG PRO A 22 -4.698 11.390 -0.293 1.00 0.00 C ATOM 314 CD PRO A 22 -3.619 11.980 0.566 1.00 0.00 C ATOM 0 HA PRO A 22 -4.234 9.488 2.306 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.470 9.392 -0.292 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.032 10.378 1.043 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.317 11.146 -1.285 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.517 12.096 -0.431 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.903 12.557 -0.020 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.024 12.650 1.324 1.00 0.00 H new ATOM 322 N GLU A 23 -3.598 7.308 1.519 1.00 0.00 N ATOM 323 CA GLU A 23 -3.040 6.003 1.188 1.00 0.00 C ATOM 324 C GLU A 23 -3.564 5.503 -0.153 1.00 0.00 C ATOM 325 O GLU A 23 -2.832 4.874 -0.910 1.00 0.00 O ATOM 326 CB GLU A 23 -3.333 4.973 2.289 1.00 0.00 C ATOM 327 CG GLU A 23 -4.810 4.696 2.532 1.00 0.00 C ATOM 328 CD GLU A 23 -5.025 3.519 3.463 1.00 0.00 C ATOM 329 OE1 GLU A 23 -4.894 3.686 4.691 1.00 0.00 O ATOM 330 OE2 GLU A 23 -5.320 2.413 2.969 1.00 0.00 O ATOM 0 H GLU A 23 -4.126 7.329 2.391 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.959 6.125 1.113 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.841 4.036 2.030 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.886 5.321 3.220 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -5.280 5.583 2.956 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.303 4.499 1.580 1.00 0.00 H new ATOM 337 N ALA A 24 -4.821 5.816 -0.452 1.00 0.00 N ATOM 338 CA ALA A 24 -5.451 5.377 -1.692 1.00 0.00 C ATOM 339 C ALA A 24 -4.702 5.909 -2.902 1.00 0.00 C ATOM 340 O ALA A 24 -4.402 5.165 -3.835 1.00 0.00 O ATOM 341 CB ALA A 24 -6.904 5.821 -1.735 1.00 0.00 C ATOM 0 H ALA A 24 -5.425 6.374 0.151 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.415 4.288 -1.721 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.360 5.485 -2.667 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.442 5.388 -0.892 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.954 6.908 -1.678 1.00 0.00 H new ATOM 347 N LEU A 25 -4.386 7.195 -2.861 1.00 0.00 N ATOM 348 CA LEU A 25 -3.694 7.856 -3.952 1.00 0.00 C ATOM 349 C LEU A 25 -2.333 7.198 -4.198 1.00 0.00 C ATOM 350 O LEU A 25 -1.947 6.951 -5.342 1.00 0.00 O ATOM 351 CB LEU A 25 -3.526 9.344 -3.618 1.00 0.00 C ATOM 352 CG LEU A 25 -3.643 10.310 -4.802 1.00 0.00 C ATOM 353 CD1 LEU A 25 -3.665 11.751 -4.311 1.00 0.00 C ATOM 354 CD2 LEU A 25 -2.505 10.102 -5.789 1.00 0.00 C ATOM 0 H LEU A 25 -4.602 7.806 -2.073 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.282 7.760 -4.865 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.275 9.617 -2.875 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.550 9.485 -3.153 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.580 10.102 -5.318 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.748 12.425 -5.164 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.518 11.897 -3.649 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.744 11.965 -3.769 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.612 10.800 -6.620 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.553 10.277 -5.288 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.534 9.080 -6.168 1.00 0.00 H new ATOM 366 N CYS A 26 -1.622 6.890 -3.120 1.00 0.00 N ATOM 367 CA CYS A 26 -0.291 6.298 -3.231 1.00 0.00 C ATOM 368 C CYS A 26 -0.367 4.819 -3.610 1.00 0.00 C ATOM 369 O CYS A 26 0.413 4.341 -4.436 1.00 0.00 O ATOM 370 CB CYS A 26 0.483 6.454 -1.920 1.00 0.00 C ATOM 371 SG CYS A 26 0.748 8.183 -1.411 1.00 0.00 S ATOM 0 H CYS A 26 -1.941 7.039 -2.163 1.00 0.00 H new ATOM 0 HA CYS A 26 0.235 6.831 -4.023 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.056 5.933 -1.129 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.452 5.965 -2.022 1.00 0.00 H new ATOM 376 N ALA A 27 -1.319 4.105 -3.020 1.00 0.00 N ATOM 377 CA ALA A 27 -1.439 2.666 -3.216 1.00 0.00 C ATOM 378 C ALA A 27 -1.716 2.325 -4.675 1.00 0.00 C ATOM 379 O ALA A 27 -0.953 1.580 -5.298 1.00 0.00 O ATOM 380 CB ALA A 27 -2.530 2.102 -2.315 1.00 0.00 C ATOM 0 H ALA A 27 -2.023 4.503 -2.398 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.488 2.207 -2.946 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.610 1.026 -2.470 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.280 2.300 -1.273 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.482 2.575 -2.556 1.00 0.00 H new ATOM 386 N THR A 28 -2.784 2.898 -5.222 1.00 0.00 N ATOM 387 CA THR A 28 -3.194 2.614 -6.591 1.00 0.00 C ATOM 388 C THR A 28 -2.116 3.019 -7.600 1.00 0.00 C ATOM 389 O THR A 28 -1.980 2.401 -8.659 1.00 0.00 O ATOM 390 CB THR A 28 -4.512 3.342 -6.930 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.451 3.156 -5.863 1.00 0.00 O ATOM 392 CG2 THR A 28 -5.113 2.814 -8.225 1.00 0.00 C ATOM 0 H THR A 28 -3.383 3.565 -4.735 1.00 0.00 H new ATOM 0 HA THR A 28 -3.346 1.537 -6.661 1.00 0.00 H new ATOM 0 HB THR A 28 -4.293 4.402 -7.057 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.296 3.831 -5.169 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.041 3.345 -8.439 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.409 2.969 -9.043 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.320 1.749 -8.122 1.00 0.00 H new ATOM 400 N TYR A 29 -1.332 4.037 -7.267 1.00 0.00 N ATOM 401 CA TYR A 29 -0.331 4.545 -8.196 1.00 0.00 C ATOM 402 C TYR A 29 0.916 3.670 -8.182 1.00 0.00 C ATOM 403 O TYR A 29 1.534 3.433 -9.219 1.00 0.00 O ATOM 404 CB TYR A 29 0.054 5.985 -7.847 1.00 0.00 C ATOM 405 CG TYR A 29 0.374 6.828 -9.065 1.00 0.00 C ATOM 406 CD1 TYR A 29 -0.543 6.951 -10.101 1.00 0.00 C ATOM 407 CD2 TYR A 29 1.587 7.501 -9.179 1.00 0.00 C ATOM 408 CE1 TYR A 29 -0.266 7.717 -11.213 1.00 0.00 C ATOM 409 CE2 TYR A 29 1.870 8.271 -10.293 1.00 0.00 C ATOM 410 CZ TYR A 29 0.939 8.372 -11.306 1.00 0.00 C ATOM 411 OH TYR A 29 1.203 9.143 -12.412 1.00 0.00 O ATOM 0 H TYR A 29 -1.369 4.522 -6.371 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.768 4.525 -9.194 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.764 6.450 -7.296 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.919 5.973 -7.184 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.490 6.437 -10.034 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.317 7.421 -8.387 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.992 7.802 -12.008 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.814 8.790 -10.369 1.00 0.00 H new ATOM 0 HH TYR A 29 2.095 9.541 -12.328 1.00 0.00 H new ATOM 421 N THR A 30 1.268 3.181 -7.005 1.00 0.00 N ATOM 422 CA THR A 30 2.509 2.449 -6.829 1.00 0.00 C ATOM 423 C THR A 30 2.323 0.961 -7.122 1.00 0.00 C ATOM 424 O THR A 30 3.188 0.326 -7.724 1.00 0.00 O ATOM 425 CB THR A 30 3.051 2.633 -5.401 1.00 0.00 C ATOM 426 OG1 THR A 30 2.944 4.009 -5.017 1.00 0.00 O ATOM 427 CG2 THR A 30 4.505 2.212 -5.308 1.00 0.00 C ATOM 0 H THR A 30 0.710 3.278 -6.156 1.00 0.00 H new ATOM 0 HA THR A 30 3.230 2.853 -7.539 1.00 0.00 H new ATOM 0 HB THR A 30 2.459 2.006 -4.734 1.00 0.00 H new ATOM 0 HG1 THR A 30 2.135 4.136 -4.479 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.860 2.353 -4.287 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.598 1.161 -5.582 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.104 2.818 -5.988 1.00 0.00 H new ATOM 435 N GLY A 31 1.191 0.409 -6.705 1.00 0.00 N ATOM 436 CA GLY A 31 0.938 -1.000 -6.935 1.00 0.00 C ATOM 437 C GLY A 31 0.555 -1.749 -5.672 1.00 0.00 C ATOM 438 O GLY A 31 0.863 -2.931 -5.533 1.00 0.00 O ATOM 0 H GLY A 31 0.448 0.907 -6.215 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.139 -1.105 -7.669 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.829 -1.458 -7.366 1.00 0.00 H new ATOM 442 N CYS A 32 -0.114 -1.067 -4.750 1.00 0.00 N ATOM 443 CA CYS A 32 -0.587 -1.706 -3.529 1.00 0.00 C ATOM 444 C CYS A 32 -2.113 -1.740 -3.528 1.00 0.00 C ATOM 445 O CYS A 32 -2.756 -0.800 -3.988 1.00 0.00 O ATOM 446 CB CYS A 32 -0.081 -0.974 -2.279 1.00 0.00 C ATOM 447 SG CYS A 32 1.736 -0.854 -2.151 1.00 0.00 S ATOM 0 H CYS A 32 -0.340 -0.075 -4.824 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.194 -2.722 -3.503 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.500 0.032 -2.269 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.461 -1.486 -1.395 1.00 0.00 H new ATOM 452 N ILE A 33 -2.688 -2.819 -3.014 1.00 0.00 N ATOM 453 CA ILE A 33 -4.139 -2.982 -3.022 1.00 0.00 C ATOM 454 C ILE A 33 -4.739 -2.589 -1.677 1.00 0.00 C ATOM 455 O ILE A 33 -4.099 -2.744 -0.640 1.00 0.00 O ATOM 456 CB ILE A 33 -4.549 -4.435 -3.358 1.00 0.00 C ATOM 457 CG1 ILE A 33 -3.878 -5.430 -2.395 1.00 0.00 C ATOM 458 CG2 ILE A 33 -4.193 -4.764 -4.802 1.00 0.00 C ATOM 459 CD1 ILE A 33 -4.344 -6.860 -2.571 1.00 0.00 C ATOM 0 H ILE A 33 -2.177 -3.592 -2.588 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.527 -2.322 -3.798 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.629 -4.524 -3.237 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.798 -5.389 -2.539 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.074 -5.117 -1.369 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -4.487 -5.790 -5.025 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -4.719 -4.082 -5.471 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -3.118 -4.656 -4.945 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.827 -7.502 -1.858 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.419 -6.917 -2.397 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.123 -7.193 -3.585 1.00 0.00 H new ATOM 471 N ILE A 34 -5.953 -2.065 -1.699 1.00 0.00 N ATOM 472 CA ILE A 34 -6.629 -1.656 -0.476 1.00 0.00 C ATOM 473 C ILE A 34 -7.856 -2.514 -0.228 1.00 0.00 C ATOM 474 O ILE A 34 -8.634 -2.789 -1.141 1.00 0.00 O ATOM 475 CB ILE A 34 -7.038 -0.166 -0.516 1.00 0.00 C ATOM 476 CG1 ILE A 34 -5.789 0.705 -0.605 1.00 0.00 C ATOM 477 CG2 ILE A 34 -7.861 0.208 0.713 1.00 0.00 C ATOM 478 CD1 ILE A 34 -6.079 2.187 -0.593 1.00 0.00 C ATOM 0 H ILE A 34 -6.493 -1.912 -2.551 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.921 -1.793 0.341 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.658 0.002 -1.397 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.130 0.466 0.230 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.249 0.457 -1.519 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.136 1.261 0.660 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.764 -0.401 0.745 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.272 0.032 1.613 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.143 2.741 -0.659 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.712 2.441 -1.443 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.592 2.450 0.332 1.00 0.00 H new ATOM 490 N ILE A 35 -8.007 -2.944 1.012 1.00 0.00 N ATOM 491 CA ILE A 35 -9.145 -3.745 1.416 1.00 0.00 C ATOM 492 C ILE A 35 -9.809 -3.128 2.636 1.00 0.00 C ATOM 493 O ILE A 35 -9.162 -2.421 3.408 1.00 0.00 O ATOM 494 CB ILE A 35 -8.732 -5.194 1.734 1.00 0.00 C ATOM 495 CG1 ILE A 35 -7.647 -5.221 2.817 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.252 -5.899 0.471 1.00 0.00 C ATOM 497 CD1 ILE A 35 -7.253 -6.619 3.235 1.00 0.00 C ATOM 0 H ILE A 35 -7.346 -2.748 1.764 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.848 -3.765 0.583 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.604 -5.726 2.114 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.764 -4.697 2.450 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.002 -4.675 3.691 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.964 -6.922 0.713 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.055 -5.913 -0.266 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.393 -5.367 0.061 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.482 -6.565 4.003 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.125 -7.139 3.632 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.868 -7.162 2.372 1.00 0.00 H new ATOM 509 N PRO A 36 -11.111 -3.378 2.823 1.00 0.00 N ATOM 510 CA PRO A 36 -11.861 -2.865 3.973 1.00 0.00 C ATOM 511 C PRO A 36 -11.528 -3.609 5.269 1.00 0.00 C ATOM 512 O PRO A 36 -12.409 -3.883 6.084 1.00 0.00 O ATOM 513 CB PRO A 36 -13.330 -3.097 3.585 1.00 0.00 C ATOM 514 CG PRO A 36 -13.317 -3.560 2.161 1.00 0.00 C ATOM 515 CD PRO A 36 -11.966 -4.160 1.925 1.00 0.00 C ATOM 0 HA PRO A 36 -11.621 -1.821 4.175 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.791 -3.843 4.233 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.910 -2.180 3.691 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.104 -4.293 1.984 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.497 -2.728 1.480 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.946 -5.222 2.168 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.656 -4.065 0.884 1.00 0.00 H new ATOM 523 N GLY A 37 -10.251 -3.909 5.462 1.00 0.00 N ATOM 524 CA GLY A 37 -9.825 -4.628 6.642 1.00 0.00 C ATOM 525 C GLY A 37 -8.556 -4.044 7.228 1.00 0.00 C ATOM 526 O GLY A 37 -7.764 -3.437 6.511 1.00 0.00 O ATOM 0 H GLY A 37 -9.500 -3.665 4.817 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.617 -4.601 7.390 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.661 -5.676 6.390 1.00 0.00 H new ATOM 530 N ALA A 38 -8.365 -4.225 8.528 1.00 0.00 N ATOM 531 CA ALA A 38 -7.210 -3.664 9.221 1.00 0.00 C ATOM 532 C ALA A 38 -6.023 -4.618 9.177 1.00 0.00 C ATOM 533 O ALA A 38 -4.965 -4.334 9.734 1.00 0.00 O ATOM 534 CB ALA A 38 -7.573 -3.340 10.662 1.00 0.00 C ATOM 0 H ALA A 38 -8.996 -4.757 9.127 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.921 -2.746 8.710 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -6.704 -2.922 11.171 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -8.387 -2.615 10.678 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.888 -4.251 11.171 1.00 0.00 H new ATOM 540 N THR A 39 -6.208 -5.748 8.515 1.00 0.00 N ATOM 541 CA THR A 39 -5.162 -6.747 8.400 1.00 0.00 C ATOM 542 C THR A 39 -5.023 -7.200 6.946 1.00 0.00 C ATOM 543 O THR A 39 -6.010 -7.250 6.209 1.00 0.00 O ATOM 544 CB THR A 39 -5.459 -7.959 9.310 1.00 0.00 C ATOM 545 OG1 THR A 39 -4.296 -8.784 9.440 1.00 0.00 O ATOM 546 CG2 THR A 39 -6.617 -8.791 8.772 1.00 0.00 C ATOM 0 H THR A 39 -7.079 -5.996 8.047 1.00 0.00 H new ATOM 0 HA THR A 39 -4.222 -6.299 8.723 1.00 0.00 H new ATOM 0 HB THR A 39 -5.740 -7.571 10.289 1.00 0.00 H new ATOM 0 HG1 THR A 39 -4.499 -9.547 10.021 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.798 -9.635 9.437 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.514 -8.174 8.717 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.368 -9.160 7.777 1.00 0.00 H new ATOM 554 N CYS A 40 -3.803 -7.519 6.536 1.00 0.00 N ATOM 555 CA CYS A 40 -3.531 -7.928 5.167 1.00 0.00 C ATOM 556 C CYS A 40 -3.171 -9.410 5.097 1.00 0.00 C ATOM 557 O CYS A 40 -2.623 -9.965 6.046 1.00 0.00 O ATOM 558 CB CYS A 40 -2.386 -7.096 4.585 1.00 0.00 C ATOM 559 SG CYS A 40 -2.851 -5.400 4.124 1.00 0.00 S ATOM 0 H CYS A 40 -2.980 -7.502 7.139 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.436 -7.762 4.582 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.577 -7.053 5.314 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.994 -7.605 3.704 1.00 0.00 H new ATOM 564 N PRO A 41 -3.494 -10.072 3.975 1.00 0.00 N ATOM 565 CA PRO A 41 -3.098 -11.462 3.731 1.00 0.00 C ATOM 566 C PRO A 41 -1.584 -11.633 3.776 1.00 0.00 C ATOM 567 O PRO A 41 -0.842 -10.776 3.291 1.00 0.00 O ATOM 568 CB PRO A 41 -3.633 -11.764 2.322 1.00 0.00 C ATOM 569 CG PRO A 41 -3.938 -10.433 1.723 1.00 0.00 C ATOM 570 CD PRO A 41 -4.288 -9.529 2.869 1.00 0.00 C ATOM 0 HA PRO A 41 -3.493 -12.136 4.491 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.895 -12.303 1.728 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.525 -12.389 2.366 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.080 -10.048 1.172 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.765 -10.504 1.017 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.029 -8.492 2.658 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.355 -9.552 3.089 1.00 0.00 H new ATOM 578 N GLY A 42 -1.141 -12.746 4.350 1.00 0.00 N ATOM 579 CA GLY A 42 0.281 -12.980 4.546 1.00 0.00 C ATOM 580 C GLY A 42 1.085 -12.886 3.262 1.00 0.00 C ATOM 581 O GLY A 42 2.182 -12.326 3.252 1.00 0.00 O ATOM 0 H GLY A 42 -1.745 -13.496 4.686 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.667 -12.255 5.262 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.423 -13.968 4.985 1.00 0.00 H new ATOM 585 N ASP A 43 0.530 -13.418 2.175 1.00 0.00 N ATOM 586 CA ASP A 43 1.208 -13.430 0.878 1.00 0.00 C ATOM 587 C ASP A 43 1.459 -12.017 0.375 1.00 0.00 C ATOM 588 O ASP A 43 2.449 -11.751 -0.306 1.00 0.00 O ATOM 589 CB ASP A 43 0.367 -14.184 -0.156 1.00 0.00 C ATOM 590 CG ASP A 43 0.007 -15.582 0.294 1.00 0.00 C ATOM 591 OD1 ASP A 43 -1.004 -15.725 1.011 1.00 0.00 O ATOM 592 OD2 ASP A 43 0.732 -16.531 -0.064 1.00 0.00 O ATOM 0 H ASP A 43 -0.394 -13.850 2.166 1.00 0.00 H new ATOM 0 HA ASP A 43 2.166 -13.933 1.013 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.547 -13.624 -0.354 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.917 -14.239 -1.095 1.00 0.00 H new ATOM 597 N TYR A 44 0.556 -11.111 0.725 1.00 0.00 N ATOM 598 CA TYR A 44 0.626 -9.735 0.256 1.00 0.00 C ATOM 599 C TYR A 44 1.123 -8.810 1.355 1.00 0.00 C ATOM 600 O TYR A 44 0.873 -7.605 1.325 1.00 0.00 O ATOM 601 CB TYR A 44 -0.735 -9.267 -0.257 1.00 0.00 C ATOM 602 CG TYR A 44 -1.099 -9.863 -1.595 1.00 0.00 C ATOM 603 CD1 TYR A 44 -0.636 -9.295 -2.773 1.00 0.00 C ATOM 604 CD2 TYR A 44 -1.893 -10.997 -1.680 1.00 0.00 C ATOM 605 CE1 TYR A 44 -0.957 -9.836 -4.003 1.00 0.00 C ATOM 606 CE2 TYR A 44 -2.216 -11.548 -2.905 1.00 0.00 C ATOM 607 CZ TYR A 44 -1.747 -10.964 -4.063 1.00 0.00 C ATOM 608 OH TYR A 44 -2.063 -11.513 -5.285 1.00 0.00 O ATOM 0 H TYR A 44 -0.237 -11.306 1.335 1.00 0.00 H new ATOM 0 HA TYR A 44 1.337 -9.699 -0.569 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.502 -9.530 0.472 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.732 -8.180 -0.339 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.013 -8.414 -2.728 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.264 -11.456 -0.776 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.592 -9.379 -4.911 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.833 -12.433 -2.956 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.626 -12.304 -5.152 1.00 0.00 H new ATOM 618 N ALA A 45 1.825 -9.381 2.323 1.00 0.00 N ATOM 619 CA ALA A 45 2.467 -8.591 3.355 1.00 0.00 C ATOM 620 C ALA A 45 3.973 -8.559 3.118 1.00 0.00 C ATOM 621 O ALA A 45 4.722 -9.376 3.653 1.00 0.00 O ATOM 622 CB ALA A 45 2.136 -9.133 4.741 1.00 0.00 C ATOM 0 H ALA A 45 1.963 -10.388 2.413 1.00 0.00 H new ATOM 0 HA ALA A 45 2.087 -7.571 3.307 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.630 -8.523 5.498 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.058 -9.101 4.896 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.484 -10.163 4.822 1.00 0.00 H new ATOM 628 N ASN A 46 4.398 -7.625 2.283 1.00 0.00 N ATOM 629 CA ASN A 46 5.804 -7.466 1.948 1.00 0.00 C ATOM 630 C ASN A 46 6.185 -6.008 2.094 1.00 0.00 C ATOM 631 O ASN A 46 7.075 -5.703 2.905 1.00 0.00 O ATOM 632 CB ASN A 46 6.080 -7.934 0.517 1.00 0.00 C ATOM 633 CG ASN A 46 5.605 -9.351 0.254 1.00 0.00 C ATOM 634 OD1 ASN A 46 6.337 -10.319 0.458 1.00 0.00 O ATOM 635 ND2 ASN A 46 4.372 -9.478 -0.213 1.00 0.00 N ATOM 636 OXT ASN A 46 5.533 -5.165 1.444 1.00 0.00 O ATOM 0 H ASN A 46 3.781 -6.958 1.820 1.00 0.00 H new ATOM 0 HA ASN A 46 6.400 -8.077 2.626 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.589 -7.257 -0.182 1.00 0.00 H new ATOM 0 HB3 ASN A 46 7.151 -7.873 0.321 1.00 0.00 H new ATOM 0 HD21 ASN A 46 3.997 -10.404 -0.417 1.00 0.00 H new ATOM 0 HD22 ASN A 46 3.798 -8.650 -0.368 1.00 0.00 H new TER 643 ASN A 46