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+ 172:sc= 1.28 (180deg=1.16) USER MOD Single : A 1 THR OG1 : rot -158:sc= -1.18 USER MOD Single : A 2 THR OG1 : rot 39:sc= 0.697 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0618 USER MOD Single : A 11 SER OG : rot 15:sc= -0.0334 USER MOD Single : A 12 ASN : amide:sc= 1.13 K(o=1.1,f=-0.16) USER MOD Single : A 14 ASN : amide:sc= -1.25 K(o=-1.2,f=0) USER MOD Single : A 21 THR OG1 : rot 83:sc= 1.26 USER MOD Single : A 28 THR OG1 : rot 80:sc= 1.06 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 94:sc= 1.33 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot -137:sc= 0.605 USER MOD Single : A 46 ASN : amide:sc= -1.18 K(o=-1.2,f=-0.041) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -5.601 -2.862 7.681 1.00 0.00 N ATOM 2 CA THR A 1 -4.523 -3.686 7.091 1.00 0.00 C ATOM 3 C THR A 1 -4.387 -3.375 5.605 1.00 0.00 C ATOM 4 O THR A 1 -5.363 -3.444 4.860 1.00 0.00 O ATOM 5 CB THR A 1 -4.822 -5.184 7.270 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.329 -5.418 8.593 1.00 0.00 O ATOM 7 CG2 THR A 1 -3.571 -6.024 7.044 1.00 0.00 C ATOM 0 H1 THR A 1 -5.781 -3.173 8.657 1.00 0.00 H new ATOM 0 H2 THR A 1 -5.312 -1.863 7.683 1.00 0.00 H new ATOM 0 H3 THR A 1 -6.469 -2.970 7.118 1.00 0.00 H new ATOM 0 HA THR A 1 -3.592 -3.448 7.605 1.00 0.00 H new ATOM 0 HB THR A 1 -5.568 -5.476 6.531 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.193 -6.358 8.834 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.812 -7.079 7.177 1.00 0.00 H new ATOM 0 HG22 THR A 1 -3.201 -5.861 6.032 1.00 0.00 H new ATOM 0 HG23 THR A 1 -2.803 -5.734 7.761 1.00 0.00 H new ATOM 17 N THR A 2 -3.193 -3.016 5.177 1.00 0.00 N ATOM 18 CA THR A 2 -2.974 -2.680 3.789 1.00 0.00 C ATOM 19 C THR A 2 -1.924 -3.583 3.152 1.00 0.00 C ATOM 20 O THR A 2 -0.893 -3.896 3.752 1.00 0.00 O ATOM 21 CB THR A 2 -2.579 -1.196 3.623 1.00 0.00 C ATOM 22 OG1 THR A 2 -2.519 -0.852 2.235 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.240 -0.893 4.279 1.00 0.00 C ATOM 0 H THR A 2 -2.365 -2.950 5.769 1.00 0.00 H new ATOM 0 HA THR A 2 -3.919 -2.842 3.270 1.00 0.00 H new ATOM 0 HB THR A 2 -3.344 -0.598 4.118 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.246 -1.300 1.755 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.997 0.161 4.141 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.298 -1.115 5.345 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.464 -1.507 3.822 1.00 0.00 H new ATOM 31 N CYS A 3 -2.212 -4.011 1.935 1.00 0.00 N ATOM 32 CA CYS A 3 -1.298 -4.838 1.167 1.00 0.00 C ATOM 33 C CYS A 3 -1.125 -4.246 -0.223 1.00 0.00 C ATOM 34 O CYS A 3 -2.085 -3.754 -0.822 1.00 0.00 O ATOM 35 CB CYS A 3 -1.808 -6.281 1.090 1.00 0.00 C ATOM 36 SG CYS A 3 -1.833 -7.141 2.699 1.00 0.00 S ATOM 0 H CYS A 3 -3.084 -3.795 1.452 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.328 -4.858 1.665 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.816 -6.278 0.674 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.179 -6.842 0.399 1.00 0.00 H new ATOM 41 N CYS A 4 0.097 -4.272 -0.722 1.00 0.00 N ATOM 42 CA CYS A 4 0.418 -3.640 -1.989 1.00 0.00 C ATOM 43 C CYS A 4 0.870 -4.681 -3.008 1.00 0.00 C ATOM 44 O CYS A 4 0.990 -5.860 -2.678 1.00 0.00 O ATOM 45 CB CYS A 4 1.532 -2.608 -1.770 1.00 0.00 C ATOM 46 SG CYS A 4 1.122 -1.294 -0.573 1.00 0.00 S ATOM 0 H CYS A 4 0.888 -4.727 -0.266 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.473 -3.145 -2.375 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.428 -3.126 -1.428 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.776 -2.147 -2.727 1.00 0.00 H new ATOM 51 N PRO A 5 1.072 -4.270 -4.276 1.00 0.00 N ATOM 52 CA PRO A 5 1.793 -5.082 -5.262 1.00 0.00 C ATOM 53 C PRO A 5 3.262 -5.233 -4.862 1.00 0.00 C ATOM 54 O PRO A 5 3.586 -5.152 -3.680 1.00 0.00 O ATOM 55 CB PRO A 5 1.664 -4.277 -6.565 1.00 0.00 C ATOM 56 CG PRO A 5 0.547 -3.318 -6.329 1.00 0.00 C ATOM 57 CD PRO A 5 0.574 -3.014 -4.861 1.00 0.00 C ATOM 0 HA PRO A 5 1.396 -6.093 -5.351 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.591 -3.752 -6.796 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.449 -4.930 -7.411 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.679 -2.411 -6.919 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.409 -3.752 -6.621 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.231 -2.174 -4.634 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.415 -2.756 -4.483 1.00 0.00 H new ATOM 65 N SER A 6 4.147 -5.426 -5.839 1.00 0.00 N ATOM 66 CA SER A 6 5.561 -5.595 -5.589 1.00 0.00 C ATOM 67 C SER A 6 6.087 -4.562 -4.585 1.00 0.00 C ATOM 68 O SER A 6 5.576 -3.443 -4.517 1.00 0.00 O ATOM 69 CB SER A 6 6.276 -5.476 -6.921 1.00 0.00 C ATOM 70 OG SER A 6 5.563 -6.175 -7.928 1.00 0.00 O ATOM 0 H SER A 6 3.894 -5.468 -6.826 1.00 0.00 H new ATOM 0 HA SER A 6 5.745 -6.572 -5.143 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.372 -4.426 -7.197 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.286 -5.877 -6.836 1.00 0.00 H new ATOM 0 HG SER A 6 6.035 -6.088 -8.783 1.00 0.00 H new ATOM 76 N ILE A 7 7.108 -4.951 -3.825 1.00 0.00 N ATOM 77 CA ILE A 7 7.609 -4.164 -2.690 1.00 0.00 C ATOM 78 C ILE A 7 7.855 -2.696 -3.057 1.00 0.00 C ATOM 79 O ILE A 7 7.653 -1.803 -2.231 1.00 0.00 O ATOM 80 CB ILE A 7 8.912 -4.776 -2.130 1.00 0.00 C ATOM 81 CG1 ILE A 7 8.715 -6.267 -1.821 1.00 0.00 C ATOM 82 CG2 ILE A 7 9.367 -4.032 -0.878 1.00 0.00 C ATOM 83 CD1 ILE A 7 7.653 -6.540 -0.775 1.00 0.00 C ATOM 0 H ILE A 7 7.616 -5.823 -3.976 1.00 0.00 H new ATOM 0 HA ILE A 7 6.831 -4.194 -1.928 1.00 0.00 H new ATOM 0 HB ILE A 7 9.688 -4.675 -2.889 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.448 -6.787 -2.741 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.662 -6.686 -1.482 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.286 -4.481 -0.502 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.548 -2.985 -1.122 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.592 -4.098 -0.114 1.00 0.00 H new ATOM 0 HD11 ILE A 7 7.572 -7.614 -0.611 1.00 0.00 H new ATOM 0 HD12 ILE A 7 7.928 -6.050 0.159 1.00 0.00 H new ATOM 0 HD13 ILE A 7 6.694 -6.152 -1.120 1.00 0.00 H new ATOM 95 N VAL A 8 8.270 -2.456 -4.297 1.00 0.00 N ATOM 96 CA VAL A 8 8.501 -1.097 -4.792 1.00 0.00 C ATOM 97 C VAL A 8 7.254 -0.215 -4.617 1.00 0.00 C ATOM 98 O VAL A 8 7.352 0.994 -4.411 1.00 0.00 O ATOM 99 CB VAL A 8 8.917 -1.108 -6.281 1.00 0.00 C ATOM 100 CG1 VAL A 8 9.195 0.300 -6.781 1.00 0.00 C ATOM 101 CG2 VAL A 8 10.134 -1.994 -6.492 1.00 0.00 C ATOM 0 H VAL A 8 8.455 -3.188 -4.983 1.00 0.00 H new ATOM 0 HA VAL A 8 9.313 -0.678 -4.198 1.00 0.00 H new ATOM 0 HB VAL A 8 8.086 -1.516 -6.857 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.485 0.263 -7.831 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.297 0.908 -6.674 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.003 0.741 -6.197 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.410 -1.988 -7.546 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.966 -1.617 -5.897 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.900 -3.013 -6.184 1.00 0.00 H new ATOM 111 N ALA A 9 6.080 -0.824 -4.678 1.00 0.00 N ATOM 112 CA ALA A 9 4.837 -0.088 -4.509 1.00 0.00 C ATOM 113 C ALA A 9 4.657 0.351 -3.059 1.00 0.00 C ATOM 114 O ALA A 9 4.236 1.479 -2.790 1.00 0.00 O ATOM 115 CB ALA A 9 3.651 -0.924 -4.964 1.00 0.00 C ATOM 0 H ALA A 9 5.962 -1.824 -4.843 1.00 0.00 H new ATOM 0 HA ALA A 9 4.887 0.805 -5.131 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.731 -0.355 -4.829 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.768 -1.179 -6.017 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.602 -1.838 -4.372 1.00 0.00 H new ATOM 121 N ARG A 10 5.000 -0.532 -2.123 1.00 0.00 N ATOM 122 CA ARG A 10 4.862 -0.219 -0.705 1.00 0.00 C ATOM 123 C ARG A 10 5.882 0.827 -0.283 1.00 0.00 C ATOM 124 O ARG A 10 5.575 1.714 0.509 1.00 0.00 O ATOM 125 CB ARG A 10 5.013 -1.466 0.174 1.00 0.00 C ATOM 126 CG ARG A 10 4.934 -1.143 1.660 1.00 0.00 C ATOM 127 CD ARG A 10 5.012 -2.387 2.528 1.00 0.00 C ATOM 128 NE ARG A 10 3.871 -3.272 2.325 1.00 0.00 N ATOM 129 CZ ARG A 10 2.719 -3.178 2.987 1.00 0.00 C ATOM 130 NH1 ARG A 10 2.532 -2.212 3.883 1.00 0.00 N ATOM 131 NH2 ARG A 10 1.752 -4.050 2.742 1.00 0.00 N ATOM 0 H ARG A 10 5.372 -1.461 -2.320 1.00 0.00 H new ATOM 0 HA ARG A 10 3.856 0.177 -0.564 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.233 -2.183 -0.081 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.968 -1.945 -0.041 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.746 -0.466 1.926 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.001 -0.618 1.866 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.932 -2.927 2.305 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.060 -2.094 3.577 1.00 0.00 H new ATOM 0 HE ARG A 10 3.961 -4.013 1.629 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.274 -1.537 4.067 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.647 -2.147 4.386 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.893 -4.787 2.051 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.867 -3.985 3.245 1.00 0.00 H new ATOM 145 N SER A 11 7.093 0.730 -0.816 1.00 0.00 N ATOM 146 CA SER A 11 8.133 1.690 -0.481 1.00 0.00 C ATOM 147 C SER A 11 7.737 3.088 -0.941 1.00 0.00 C ATOM 148 O SER A 11 7.929 4.058 -0.214 1.00 0.00 O ATOM 149 CB SER A 11 9.480 1.273 -1.075 1.00 0.00 C ATOM 150 OG SER A 11 9.346 0.856 -2.419 1.00 0.00 O ATOM 0 H SER A 11 7.376 0.004 -1.475 1.00 0.00 H new ATOM 0 HA SER A 11 8.244 1.708 0.603 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.178 2.109 -1.020 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.905 0.463 -0.482 1.00 0.00 H new ATOM 0 HG SER A 11 8.473 1.138 -2.763 1.00 0.00 H new ATOM 156 N ASN A 12 7.155 3.186 -2.136 1.00 0.00 N ATOM 157 CA ASN A 12 6.621 4.459 -2.626 1.00 0.00 C ATOM 158 C ASN A 12 5.502 4.949 -1.714 1.00 0.00 C ATOM 159 O ASN A 12 5.411 6.139 -1.409 1.00 0.00 O ATOM 160 CB ASN A 12 6.103 4.331 -4.064 1.00 0.00 C ATOM 161 CG ASN A 12 7.197 4.492 -5.105 1.00 0.00 C ATOM 162 OD1 ASN A 12 7.477 5.600 -5.560 1.00 0.00 O ATOM 163 ND2 ASN A 12 7.817 3.393 -5.501 1.00 0.00 N ATOM 0 H ASN A 12 7.041 2.404 -2.781 1.00 0.00 H new ATOM 0 HA ASN A 12 7.434 5.185 -2.620 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.631 3.357 -4.189 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.333 5.083 -4.235 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.553 3.448 -6.205 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.559 2.490 -5.102 1.00 0.00 H new ATOM 170 N PHE A 13 4.664 4.022 -1.269 1.00 0.00 N ATOM 171 CA PHE A 13 3.607 4.333 -0.312 1.00 0.00 C ATOM 172 C PHE A 13 4.209 4.872 0.988 1.00 0.00 C ATOM 173 O PHE A 13 3.680 5.805 1.595 1.00 0.00 O ATOM 174 CB PHE A 13 2.762 3.081 -0.043 1.00 0.00 C ATOM 175 CG PHE A 13 1.700 3.266 1.004 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.570 4.024 0.742 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.832 2.677 2.252 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.406 4.193 1.706 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.860 2.843 3.218 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.260 3.602 2.945 1.00 0.00 C ATOM 0 H PHE A 13 4.695 3.044 -1.556 1.00 0.00 H new ATOM 0 HA PHE A 13 2.961 5.104 -0.732 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.288 2.770 -0.974 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.422 2.270 0.265 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.451 4.488 -0.226 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.706 2.081 2.471 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.282 4.787 1.490 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.976 2.379 4.187 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.021 3.733 3.700 1.00 0.00 H new ATOM 190 N ASN A 14 5.328 4.288 1.399 1.00 0.00 N ATOM 191 CA ASN A 14 6.039 4.744 2.589 1.00 0.00 C ATOM 192 C ASN A 14 6.658 6.114 2.349 1.00 0.00 C ATOM 193 O ASN A 14 6.609 6.983 3.220 1.00 0.00 O ATOM 194 CB ASN A 14 7.129 3.745 3.005 1.00 0.00 C ATOM 195 CG ASN A 14 6.583 2.532 3.746 1.00 0.00 C ATOM 196 OD1 ASN A 14 7.250 1.980 4.621 1.00 0.00 O ATOM 197 ND2 ASN A 14 5.381 2.097 3.394 1.00 0.00 N ATOM 0 H ASN A 14 5.764 3.497 0.926 1.00 0.00 H new ATOM 0 HA ASN A 14 5.313 4.817 3.399 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.663 3.409 2.116 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.855 4.253 3.640 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.980 1.279 3.853 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.857 2.580 2.664 1.00 0.00 H new ATOM 204 N VAL A 15 7.230 6.305 1.164 1.00 0.00 N ATOM 205 CA VAL A 15 7.815 7.587 0.786 1.00 0.00 C ATOM 206 C VAL A 15 6.748 8.674 0.777 1.00 0.00 C ATOM 207 O VAL A 15 6.997 9.801 1.202 1.00 0.00 O ATOM 208 CB VAL A 15 8.508 7.521 -0.597 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.008 8.895 -1.026 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.661 6.528 -0.571 1.00 0.00 C ATOM 0 H VAL A 15 7.301 5.584 0.446 1.00 0.00 H new ATOM 0 HA VAL A 15 8.575 7.828 1.530 1.00 0.00 H new ATOM 0 HB VAL A 15 7.770 7.183 -1.324 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.490 8.819 -2.001 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.166 9.585 -1.091 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.726 9.266 -0.294 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.135 6.496 -1.552 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.392 6.839 0.176 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.283 5.538 -0.318 1.00 0.00 H new ATOM 220 N CYS A 16 5.558 8.330 0.300 1.00 0.00 N ATOM 221 CA CYS A 16 4.424 9.241 0.332 1.00 0.00 C ATOM 222 C CYS A 16 4.191 9.798 1.736 1.00 0.00 C ATOM 223 O CYS A 16 4.042 11.009 1.923 1.00 0.00 O ATOM 224 CB CYS A 16 3.163 8.518 -0.135 1.00 0.00 C ATOM 225 SG CYS A 16 1.636 9.155 0.622 1.00 0.00 S ATOM 0 H CYS A 16 5.354 7.421 -0.116 1.00 0.00 H new ATOM 0 HA CYS A 16 4.649 10.072 -0.336 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.085 8.604 -1.219 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.257 7.456 0.094 1.00 0.00 H new ATOM 230 N ARG A 17 4.186 8.914 2.721 1.00 0.00 N ATOM 231 CA ARG A 17 3.815 9.286 4.080 1.00 0.00 C ATOM 232 C ARG A 17 5.016 9.773 4.881 1.00 0.00 C ATOM 233 O ARG A 17 4.902 10.053 6.076 1.00 0.00 O ATOM 234 CB ARG A 17 3.149 8.105 4.782 1.00 0.00 C ATOM 235 CG ARG A 17 1.841 7.692 4.130 1.00 0.00 C ATOM 236 CD ARG A 17 1.252 6.450 4.773 1.00 0.00 C ATOM 237 NE ARG A 17 0.922 6.650 6.183 1.00 0.00 N ATOM 238 CZ ARG A 17 0.172 5.812 6.888 1.00 0.00 C ATOM 239 NH1 ARG A 17 -0.264 4.689 6.333 1.00 0.00 N ATOM 240 NH2 ARG A 17 -0.130 6.085 8.151 1.00 0.00 N ATOM 0 H ARG A 17 4.435 7.932 2.606 1.00 0.00 H new ATOM 0 HA ARG A 17 3.108 10.113 4.018 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.833 7.256 4.783 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.964 8.366 5.824 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.126 8.511 4.202 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.008 7.506 3.069 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.353 6.156 4.231 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.961 5.627 4.683 1.00 0.00 H new ATOM 0 HE ARG A 17 1.288 7.479 6.651 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.023 4.471 5.366 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.840 4.044 6.873 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.215 6.942 8.584 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.707 5.438 8.689 1.00 0.00 H new ATOM 254 N LEU A 18 6.162 9.886 4.221 1.00 0.00 N ATOM 255 CA LEU A 18 7.372 10.378 4.869 1.00 0.00 C ATOM 256 C LEU A 18 7.274 11.891 5.129 1.00 0.00 C ATOM 257 O LEU A 18 7.486 12.327 6.258 1.00 0.00 O ATOM 258 CB LEU A 18 8.618 10.008 4.038 1.00 0.00 C ATOM 259 CG LEU A 18 9.979 10.299 4.687 1.00 0.00 C ATOM 260 CD1 LEU A 18 11.051 9.415 4.069 1.00 0.00 C ATOM 261 CD2 LEU A 18 10.366 11.764 4.523 1.00 0.00 C ATOM 0 H LEU A 18 6.279 9.644 3.237 1.00 0.00 H new ATOM 0 HA LEU A 18 7.474 9.893 5.840 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.570 8.944 3.805 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.569 10.544 3.090 1.00 0.00 H new ATOM 0 HG LEU A 18 9.896 10.082 5.752 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.013 9.629 4.536 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.795 8.367 4.228 1.00 0.00 H new ATOM 0 HD13 LEU A 18 11.115 9.614 2.999 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.334 11.939 4.993 1.00 0.00 H new ATOM 0 HD22 LEU A 18 10.428 12.007 3.462 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.613 12.394 4.997 1.00 0.00 H new ATOM 273 N PRO A 19 6.947 12.725 4.112 1.00 0.00 N ATOM 274 CA PRO A 19 6.757 14.161 4.322 1.00 0.00 C ATOM 275 C PRO A 19 5.418 14.459 4.986 1.00 0.00 C ATOM 276 O PRO A 19 5.307 15.371 5.807 1.00 0.00 O ATOM 277 CB PRO A 19 6.789 14.755 2.904 1.00 0.00 C ATOM 278 CG PRO A 19 7.184 13.635 2.000 1.00 0.00 C ATOM 279 CD PRO A 19 6.766 12.377 2.697 1.00 0.00 C ATOM 0 HA PRO A 19 7.518 14.579 4.981 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.814 15.156 2.626 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.501 15.578 2.841 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.695 13.725 1.030 1.00 0.00 H new ATOM 0 HG3 PRO A 19 8.258 13.641 1.817 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.733 12.113 2.473 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.383 11.527 2.406 1.00 0.00 H new ATOM 287 N GLY A 20 4.408 13.684 4.625 1.00 0.00 N ATOM 288 CA GLY A 20 3.086 13.888 5.175 1.00 0.00 C ATOM 289 C GLY A 20 2.018 13.914 4.102 1.00 0.00 C ATOM 290 O GLY A 20 1.597 14.984 3.660 1.00 0.00 O ATOM 0 H GLY A 20 4.481 12.915 3.959 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.864 13.093 5.887 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.065 14.827 5.729 1.00 0.00 H new ATOM 294 N THR A 21 1.591 12.737 3.671 1.00 0.00 N ATOM 295 CA THR A 21 0.546 12.618 2.669 1.00 0.00 C ATOM 296 C THR A 21 -0.452 11.543 3.105 1.00 0.00 C ATOM 297 O THR A 21 -0.048 10.513 3.650 1.00 0.00 O ATOM 298 CB THR A 21 1.149 12.256 1.294 1.00 0.00 C ATOM 299 OG1 THR A 21 2.393 12.946 1.109 1.00 0.00 O ATOM 300 CG2 THR A 21 0.204 12.621 0.162 1.00 0.00 C ATOM 0 H THR A 21 1.956 11.845 4.003 1.00 0.00 H new ATOM 0 HA THR A 21 0.034 13.575 2.574 1.00 0.00 H new ATOM 0 HB THR A 21 1.313 11.179 1.276 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.111 12.452 1.557 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.658 12.353 -0.792 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.734 12.079 0.282 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.009 13.693 0.183 1.00 0.00 H new ATOM 308 N PRO A 22 -1.761 11.793 2.920 1.00 0.00 N ATOM 309 CA PRO A 22 -2.827 10.860 3.320 1.00 0.00 C ATOM 310 C PRO A 22 -2.600 9.419 2.854 1.00 0.00 C ATOM 311 O PRO A 22 -2.308 9.164 1.680 1.00 0.00 O ATOM 312 CB PRO A 22 -4.069 11.443 2.647 1.00 0.00 C ATOM 313 CG PRO A 22 -3.793 12.900 2.561 1.00 0.00 C ATOM 314 CD PRO A 22 -2.314 13.026 2.329 1.00 0.00 C ATOM 0 HA PRO A 22 -2.891 10.781 4.405 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.226 11.009 1.659 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.968 11.243 3.230 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.356 13.357 1.747 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.089 13.408 3.479 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.080 13.101 1.267 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.908 13.917 2.808 1.00 0.00 H new ATOM 322 N GLU A 23 -2.749 8.494 3.795 1.00 0.00 N ATOM 323 CA GLU A 23 -2.634 7.061 3.532 1.00 0.00 C ATOM 324 C GLU A 23 -3.585 6.629 2.420 1.00 0.00 C ATOM 325 O GLU A 23 -3.157 6.060 1.416 1.00 0.00 O ATOM 326 CB GLU A 23 -2.947 6.283 4.818 1.00 0.00 C ATOM 327 CG GLU A 23 -3.121 4.783 4.621 1.00 0.00 C ATOM 328 CD GLU A 23 -3.446 4.064 5.917 1.00 0.00 C ATOM 329 OE1 GLU A 23 -4.600 4.161 6.387 1.00 0.00 O ATOM 330 OE2 GLU A 23 -2.548 3.403 6.476 1.00 0.00 O ATOM 0 H GLU A 23 -2.954 8.717 4.769 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.616 6.847 3.207 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.143 6.452 5.535 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.858 6.687 5.260 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.918 4.604 3.899 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.207 4.366 4.197 1.00 0.00 H new ATOM 337 N ALA A 24 -4.871 6.924 2.602 1.00 0.00 N ATOM 338 CA ALA A 24 -5.905 6.504 1.660 1.00 0.00 C ATOM 339 C ALA A 24 -5.623 7.019 0.250 1.00 0.00 C ATOM 340 O ALA A 24 -5.805 6.296 -0.736 1.00 0.00 O ATOM 341 CB ALA A 24 -7.268 6.981 2.138 1.00 0.00 C ATOM 0 H ALA A 24 -5.222 7.456 3.398 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.901 5.415 1.618 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.033 6.664 1.430 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.480 6.553 3.118 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.268 8.069 2.209 1.00 0.00 H new ATOM 347 N LEU A 25 -5.172 8.267 0.168 1.00 0.00 N ATOM 348 CA LEU A 25 -4.825 8.892 -1.098 1.00 0.00 C ATOM 349 C LEU A 25 -3.769 8.063 -1.822 1.00 0.00 C ATOM 350 O LEU A 25 -3.994 7.571 -2.930 1.00 0.00 O ATOM 351 CB LEU A 25 -4.291 10.305 -0.835 1.00 0.00 C ATOM 352 CG LEU A 25 -4.509 11.329 -1.953 1.00 0.00 C ATOM 353 CD1 LEU A 25 -4.090 12.713 -1.484 1.00 0.00 C ATOM 354 CD2 LEU A 25 -3.746 10.949 -3.216 1.00 0.00 C ATOM 0 H LEU A 25 -5.038 8.871 0.979 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.713 8.949 -1.727 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.759 10.685 0.073 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.221 10.236 -0.638 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.572 11.338 -2.195 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.249 13.433 -2.287 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.685 12.999 -0.617 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.035 12.701 -1.212 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.924 11.698 -3.988 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.679 10.901 -2.996 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.088 9.976 -3.569 1.00 0.00 H new ATOM 366 N CYS A 26 -2.632 7.885 -1.171 1.00 0.00 N ATOM 367 CA CYS A 26 -1.505 7.204 -1.783 1.00 0.00 C ATOM 368 C CYS A 26 -1.776 5.718 -1.981 1.00 0.00 C ATOM 369 O CYS A 26 -1.368 5.143 -2.986 1.00 0.00 O ATOM 370 CB CYS A 26 -0.257 7.411 -0.939 1.00 0.00 C ATOM 371 SG CYS A 26 0.298 9.141 -0.891 1.00 0.00 S ATOM 0 H CYS A 26 -2.465 8.204 -0.217 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.349 7.636 -2.771 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.454 7.071 0.078 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.547 6.789 -1.333 1.00 0.00 H new ATOM 376 N ALA A 27 -2.480 5.098 -1.040 1.00 0.00 N ATOM 377 CA ALA A 27 -2.805 3.682 -1.150 1.00 0.00 C ATOM 378 C ALA A 27 -3.570 3.415 -2.437 1.00 0.00 C ATOM 379 O ALA A 27 -3.180 2.569 -3.242 1.00 0.00 O ATOM 380 CB ALA A 27 -3.612 3.224 0.053 1.00 0.00 C ATOM 0 H ALA A 27 -2.834 5.551 -0.198 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.875 3.114 -1.174 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.845 2.164 -0.047 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.032 3.384 0.962 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.538 3.796 0.109 1.00 0.00 H new ATOM 386 N THR A 28 -4.631 4.178 -2.646 1.00 0.00 N ATOM 387 CA THR A 28 -5.463 4.026 -3.828 1.00 0.00 C ATOM 388 C THR A 28 -4.691 4.398 -5.099 1.00 0.00 C ATOM 389 O THR A 28 -4.905 3.816 -6.165 1.00 0.00 O ATOM 390 CB THR A 28 -6.728 4.900 -3.712 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.344 4.689 -2.433 1.00 0.00 O ATOM 392 CG2 THR A 28 -7.727 4.570 -4.810 1.00 0.00 C ATOM 0 H THR A 28 -4.937 4.913 -2.008 1.00 0.00 H new ATOM 0 HA THR A 28 -5.756 2.978 -3.896 1.00 0.00 H new ATOM 0 HB THR A 28 -6.430 5.943 -3.817 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.873 5.214 -1.753 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.608 5.202 -4.702 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.270 4.748 -5.783 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.020 3.523 -4.733 1.00 0.00 H new ATOM 400 N TYR A 29 -3.778 5.356 -4.972 1.00 0.00 N ATOM 401 CA TYR A 29 -3.012 5.844 -6.114 1.00 0.00 C ATOM 402 C TYR A 29 -1.973 4.823 -6.566 1.00 0.00 C ATOM 403 O TYR A 29 -1.756 4.630 -7.764 1.00 0.00 O ATOM 404 CB TYR A 29 -2.309 7.156 -5.755 1.00 0.00 C ATOM 405 CG TYR A 29 -1.694 7.864 -6.940 1.00 0.00 C ATOM 406 CD1 TYR A 29 -2.487 8.566 -7.839 1.00 0.00 C ATOM 407 CD2 TYR A 29 -0.322 7.834 -7.157 1.00 0.00 C ATOM 408 CE1 TYR A 29 -1.931 9.219 -8.921 1.00 0.00 C ATOM 409 CE2 TYR A 29 0.243 8.484 -8.237 1.00 0.00 C ATOM 410 CZ TYR A 29 -0.567 9.176 -9.117 1.00 0.00 C ATOM 411 OH TYR A 29 -0.011 9.833 -10.193 1.00 0.00 O ATOM 0 H TYR A 29 -3.550 5.811 -4.088 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.711 6.011 -6.933 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.027 7.823 -5.278 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.529 6.950 -5.022 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.556 8.602 -7.689 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.313 7.294 -6.470 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.561 9.761 -9.610 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.311 8.452 -8.393 1.00 0.00 H new ATOM 0 HH TYR A 29 0.961 9.706 -10.188 1.00 0.00 H new ATOM 421 N THR A 30 -1.343 4.166 -5.606 1.00 0.00 N ATOM 422 CA THR A 30 -0.207 3.310 -5.898 1.00 0.00 C ATOM 423 C THR A 30 -0.653 1.872 -6.169 1.00 0.00 C ATOM 424 O THR A 30 0.053 1.105 -6.824 1.00 0.00 O ATOM 425 CB THR A 30 0.808 3.347 -4.739 1.00 0.00 C ATOM 426 OG1 THR A 30 0.870 4.674 -4.200 1.00 0.00 O ATOM 427 CG2 THR A 30 2.192 2.958 -5.215 1.00 0.00 C ATOM 0 H THR A 30 -1.599 4.209 -4.620 1.00 0.00 H new ATOM 0 HA THR A 30 0.275 3.689 -6.799 1.00 0.00 H new ATOM 0 HB THR A 30 0.480 2.638 -3.979 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.261 4.745 -3.436 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.888 2.993 -4.377 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.166 1.948 -5.623 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.520 3.653 -5.988 1.00 0.00 H new ATOM 435 N GLY A 31 -1.834 1.519 -5.676 1.00 0.00 N ATOM 436 CA GLY A 31 -2.365 0.190 -5.918 1.00 0.00 C ATOM 437 C GLY A 31 -2.385 -0.667 -4.671 1.00 0.00 C ATOM 438 O GLY A 31 -2.399 -1.893 -4.751 1.00 0.00 O ATOM 0 H GLY A 31 -2.432 2.126 -5.115 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.378 0.274 -6.312 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.765 -0.303 -6.683 1.00 0.00 H new ATOM 442 N CYS A 32 -2.389 -0.025 -3.516 1.00 0.00 N ATOM 443 CA CYS A 32 -2.437 -0.737 -2.251 1.00 0.00 C ATOM 444 C CYS A 32 -3.875 -0.812 -1.758 1.00 0.00 C ATOM 445 O CYS A 32 -4.620 0.162 -1.848 1.00 0.00 O ATOM 446 CB CYS A 32 -1.565 -0.041 -1.208 1.00 0.00 C ATOM 447 SG CYS A 32 0.185 0.118 -1.693 1.00 0.00 S ATOM 0 H CYS A 32 -2.360 0.991 -3.428 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.054 -1.746 -2.404 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.970 0.953 -1.015 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.623 -0.596 -0.272 1.00 0.00 H new ATOM 452 N ILE A 33 -4.260 -1.967 -1.245 1.00 0.00 N ATOM 453 CA ILE A 33 -5.618 -2.163 -0.766 1.00 0.00 C ATOM 454 C ILE A 33 -5.677 -2.010 0.747 1.00 0.00 C ATOM 455 O ILE A 33 -4.778 -2.455 1.460 1.00 0.00 O ATOM 456 CB ILE A 33 -6.181 -3.546 -1.167 1.00 0.00 C ATOM 457 CG1 ILE A 33 -5.289 -4.674 -0.630 1.00 0.00 C ATOM 458 CG2 ILE A 33 -6.312 -3.635 -2.681 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.814 -6.063 -0.929 1.00 0.00 C ATOM 0 H ILE A 33 -3.654 -2.782 -1.149 1.00 0.00 H new ATOM 0 HA ILE A 33 -6.235 -1.398 -1.237 1.00 0.00 H new ATOM 0 HB ILE A 33 -7.170 -3.662 -0.723 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.292 -4.572 -1.059 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -5.184 -4.560 0.449 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.709 -4.612 -2.955 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.988 -2.856 -3.034 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.332 -3.500 -3.140 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -5.131 -6.806 -0.519 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.798 -6.185 -0.476 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.892 -6.198 -2.008 1.00 0.00 H new ATOM 471 N ILE A 34 -6.717 -1.350 1.226 1.00 0.00 N ATOM 472 CA ILE A 34 -6.906 -1.157 2.652 1.00 0.00 C ATOM 473 C ILE A 34 -8.124 -1.932 3.129 1.00 0.00 C ATOM 474 O ILE A 34 -9.269 -1.543 2.878 1.00 0.00 O ATOM 475 CB ILE A 34 -7.068 0.334 3.016 1.00 0.00 C ATOM 476 CG1 ILE A 34 -5.844 1.129 2.558 1.00 0.00 C ATOM 477 CG2 ILE A 34 -7.273 0.494 4.516 1.00 0.00 C ATOM 478 CD1 ILE A 34 -5.970 2.621 2.779 1.00 0.00 C ATOM 0 H ILE A 34 -7.446 -0.937 0.645 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.012 -1.530 3.151 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.947 0.723 2.503 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.965 0.765 3.090 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.675 0.941 1.498 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.386 1.551 4.757 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.170 -0.045 4.820 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.410 0.091 5.046 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.065 3.118 2.430 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.829 3.000 2.225 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.107 2.821 3.842 1.00 0.00 H new ATOM 490 N ILE A 35 -7.868 -3.042 3.796 1.00 0.00 N ATOM 491 CA ILE A 35 -8.928 -3.894 4.309 1.00 0.00 C ATOM 492 C ILE A 35 -9.029 -3.765 5.825 1.00 0.00 C ATOM 493 O ILE A 35 -8.027 -3.492 6.497 1.00 0.00 O ATOM 494 CB ILE A 35 -8.704 -5.376 3.924 1.00 0.00 C ATOM 495 CG1 ILE A 35 -7.361 -5.883 4.467 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.775 -5.544 2.413 1.00 0.00 C ATOM 497 CD1 ILE A 35 -7.105 -7.350 4.194 1.00 0.00 C ATOM 0 H ILE A 35 -6.926 -3.378 3.997 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.862 -3.562 3.855 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.495 -5.974 4.376 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.556 -5.295 4.025 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.327 -5.712 5.543 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.616 -6.591 2.155 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.756 -5.228 2.057 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -8.004 -4.933 1.942 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.137 -7.634 4.608 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.888 -7.949 4.659 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.105 -7.525 3.118 1.00 0.00 H new ATOM 509 N PRO A 36 -10.249 -3.927 6.374 1.00 0.00 N ATOM 510 CA PRO A 36 -10.505 -3.830 7.818 1.00 0.00 C ATOM 511 C PRO A 36 -9.580 -4.714 8.658 1.00 0.00 C ATOM 512 O PRO A 36 -9.200 -4.344 9.770 1.00 0.00 O ATOM 513 CB PRO A 36 -11.953 -4.298 7.954 1.00 0.00 C ATOM 514 CG PRO A 36 -12.574 -3.993 6.638 1.00 0.00 C ATOM 515 CD PRO A 36 -11.491 -4.193 5.617 1.00 0.00 C ATOM 0 HA PRO A 36 -10.325 -2.819 8.185 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.005 -5.363 8.179 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.464 -3.776 8.763 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.421 -4.651 6.444 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.952 -2.971 6.612 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.504 -5.204 5.211 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.602 -3.510 4.775 1.00 0.00 H new ATOM 523 N GLY A 37 -9.239 -5.886 8.140 1.00 0.00 N ATOM 524 CA GLY A 37 -8.304 -6.748 8.830 1.00 0.00 C ATOM 525 C GLY A 37 -8.426 -8.194 8.419 1.00 0.00 C ATOM 526 O GLY A 37 -9.506 -8.783 8.495 1.00 0.00 O ATOM 0 H GLY A 37 -9.593 -6.253 7.257 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.288 -6.404 8.634 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.467 -6.666 9.905 1.00 0.00 H new ATOM 530 N ALA A 38 -7.298 -8.748 8.008 1.00 0.00 N ATOM 531 CA ALA A 38 -7.187 -10.113 7.528 1.00 0.00 C ATOM 532 C ALA A 38 -5.804 -10.292 6.938 1.00 0.00 C ATOM 533 O ALA A 38 -5.208 -9.329 6.455 1.00 0.00 O ATOM 534 CB ALA A 38 -8.238 -10.432 6.476 1.00 0.00 C ATOM 0 H ALA A 38 -6.410 -8.246 7.999 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.349 -10.795 8.363 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -8.119 -11.463 6.144 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.232 -10.301 6.903 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -8.117 -9.761 5.626 1.00 0.00 H new ATOM 540 N THR A 39 -5.285 -11.499 6.989 1.00 0.00 N ATOM 541 CA THR A 39 -3.986 -11.769 6.407 1.00 0.00 C ATOM 542 C THR A 39 -4.119 -11.895 4.888 1.00 0.00 C ATOM 543 O THR A 39 -5.041 -12.543 4.383 1.00 0.00 O ATOM 544 CB THR A 39 -3.330 -13.034 7.018 1.00 0.00 C ATOM 545 OG1 THR A 39 -1.957 -13.118 6.617 1.00 0.00 O ATOM 546 CG2 THR A 39 -4.061 -14.304 6.606 1.00 0.00 C ATOM 0 H THR A 39 -5.737 -12.304 7.423 1.00 0.00 H new ATOM 0 HA THR A 39 -3.327 -10.932 6.639 1.00 0.00 H new ATOM 0 HB THR A 39 -3.393 -12.946 8.103 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.550 -13.919 7.009 1.00 0.00 H new ATOM 0 HG21 THR A 39 -3.571 -15.168 7.055 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.095 -14.256 6.948 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.042 -14.399 5.520 1.00 0.00 H new ATOM 554 N CYS A 40 -3.230 -11.238 4.161 1.00 0.00 N ATOM 555 CA CYS A 40 -3.272 -11.265 2.708 1.00 0.00 C ATOM 556 C CYS A 40 -2.606 -12.531 2.183 1.00 0.00 C ATOM 557 O CYS A 40 -1.625 -13.007 2.759 1.00 0.00 O ATOM 558 CB CYS A 40 -2.583 -10.025 2.120 1.00 0.00 C ATOM 559 SG CYS A 40 -3.384 -8.445 2.550 1.00 0.00 S ATOM 0 H CYS A 40 -2.471 -10.680 4.553 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.317 -11.260 2.397 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.549 -10.000 2.465 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.554 -10.120 1.035 1.00 0.00 H new ATOM 564 N PRO A 41 -3.149 -13.109 1.103 1.00 0.00 N ATOM 565 CA PRO A 41 -2.542 -14.263 0.437 1.00 0.00 C ATOM 566 C PRO A 41 -1.161 -13.917 -0.102 1.00 0.00 C ATOM 567 O PRO A 41 -0.931 -12.783 -0.514 1.00 0.00 O ATOM 568 CB PRO A 41 -3.505 -14.572 -0.715 1.00 0.00 C ATOM 569 CG PRO A 41 -4.288 -13.319 -0.913 1.00 0.00 C ATOM 570 CD PRO A 41 -4.397 -12.688 0.444 1.00 0.00 C ATOM 0 HA PRO A 41 -2.401 -15.107 1.112 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.962 -14.845 -1.620 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.157 -15.410 -0.470 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.788 -12.652 -1.616 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.274 -13.535 -1.325 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.474 -11.603 0.380 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.277 -13.039 0.983 1.00 0.00 H new ATOM 578 N GLY A 42 -0.257 -14.892 -0.113 1.00 0.00 N ATOM 579 CA GLY A 42 1.121 -14.652 -0.531 1.00 0.00 C ATOM 580 C GLY A 42 1.220 -14.025 -1.911 1.00 0.00 C ATOM 581 O GLY A 42 2.174 -13.302 -2.207 1.00 0.00 O ATOM 0 H GLY A 42 -0.453 -15.854 0.162 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.607 -14.000 0.195 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.666 -15.596 -0.526 1.00 0.00 H new ATOM 585 N ASP A 43 0.223 -14.304 -2.741 1.00 0.00 N ATOM 586 CA ASP A 43 0.119 -13.726 -4.078 1.00 0.00 C ATOM 587 C ASP A 43 0.153 -12.198 -4.038 1.00 0.00 C ATOM 588 O ASP A 43 0.772 -11.559 -4.893 1.00 0.00 O ATOM 589 CB ASP A 43 -1.183 -14.185 -4.739 1.00 0.00 C ATOM 590 CG ASP A 43 -1.434 -13.507 -6.070 1.00 0.00 C ATOM 591 OD1 ASP A 43 -0.805 -13.903 -7.071 1.00 0.00 O ATOM 592 OD2 ASP A 43 -2.259 -12.567 -6.121 1.00 0.00 O ATOM 0 H ASP A 43 -0.540 -14.939 -2.507 1.00 0.00 H new ATOM 0 HA ASP A 43 0.977 -14.070 -4.656 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -1.150 -15.264 -4.886 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.018 -13.980 -4.069 1.00 0.00 H new ATOM 597 N TYR A 44 -0.503 -11.617 -3.043 1.00 0.00 N ATOM 598 CA TYR A 44 -0.627 -10.167 -2.965 1.00 0.00 C ATOM 599 C TYR A 44 -0.184 -9.656 -1.596 1.00 0.00 C ATOM 600 O TYR A 44 -0.470 -8.519 -1.220 1.00 0.00 O ATOM 601 CB TYR A 44 -2.078 -9.755 -3.243 1.00 0.00 C ATOM 602 CG TYR A 44 -2.230 -8.355 -3.804 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.831 -8.067 -5.102 1.00 0.00 C ATOM 604 CD2 TYR A 44 -2.779 -7.329 -3.043 1.00 0.00 C ATOM 605 CE1 TYR A 44 -1.973 -6.799 -5.629 1.00 0.00 C ATOM 606 CE2 TYR A 44 -2.929 -6.058 -3.565 1.00 0.00 C ATOM 607 CZ TYR A 44 -2.522 -5.798 -4.859 1.00 0.00 C ATOM 608 OH TYR A 44 -2.673 -4.537 -5.389 1.00 0.00 O ATOM 0 H TYR A 44 -0.956 -12.124 -2.282 1.00 0.00 H new ATOM 0 HA TYR A 44 0.023 -9.721 -3.718 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -2.517 -10.465 -3.944 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.648 -9.827 -2.317 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.402 -8.849 -5.711 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.093 -7.528 -2.029 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.655 -6.593 -6.640 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.362 -5.272 -2.964 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.401 -3.869 -4.726 1.00 0.00 H new ATOM 618 N ALA A 45 0.514 -10.499 -0.850 1.00 0.00 N ATOM 619 CA ALA A 45 1.017 -10.104 0.454 1.00 0.00 C ATOM 620 C ALA A 45 2.379 -9.454 0.309 1.00 0.00 C ATOM 621 O ALA A 45 3.413 -10.113 0.409 1.00 0.00 O ATOM 622 CB ALA A 45 1.089 -11.300 1.395 1.00 0.00 C ATOM 0 H ALA A 45 0.743 -11.454 -1.124 1.00 0.00 H new ATOM 0 HA ALA A 45 0.327 -9.380 0.887 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.469 -10.978 2.365 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.093 -11.726 1.519 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.757 -12.053 0.976 1.00 0.00 H new ATOM 628 N ASN A 46 2.360 -8.162 0.049 1.00 0.00 N ATOM 629 CA ASN A 46 3.571 -7.385 -0.116 1.00 0.00 C ATOM 630 C ASN A 46 3.421 -6.075 0.630 1.00 0.00 C ATOM 631 O ASN A 46 4.382 -5.657 1.299 1.00 0.00 O ATOM 632 CB ASN A 46 3.858 -7.110 -1.595 1.00 0.00 C ATOM 633 CG ASN A 46 4.262 -8.342 -2.390 1.00 0.00 C ATOM 634 OD1 ASN A 46 3.934 -8.471 -3.571 1.00 0.00 O ATOM 635 ND2 ASN A 46 5.001 -9.246 -1.765 1.00 0.00 N ATOM 636 OXT ASN A 46 2.316 -5.486 0.581 1.00 0.00 O ATOM 0 H ASN A 46 1.502 -7.620 -0.054 1.00 0.00 H new ATOM 0 HA ASN A 46 4.409 -7.954 0.287 1.00 0.00 H new ATOM 0 HB2 ASN A 46 2.970 -6.672 -2.051 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.653 -6.368 -1.668 1.00 0.00 H new ATOM 0 HD21 ASN A 46 5.316 -10.079 -2.262 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.255 -9.109 -0.787 1.00 0.00 H new