USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=12 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+ 179:sc= 1.23 (180deg=1.17) USER MOD Single : A 1 THR OG1 : rot 121:sc= 1.29 USER MOD Single : A 2 THR OG1 : rot 150:sc= -1.73! USER MOD Single : A 6 SER OG : rot 180:sc= 0.441 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0148 K(o=-0.015,f=-1.1) USER MOD Single : A 14 ASN : amide:sc= -0.0258 K(o=-0.026,f=-1.1) USER MOD Single : A 21 THR OG1 : rot 87:sc= 1.22 USER MOD Single : A 28 THR OG1 : rot 87:sc= 1.3 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 96:sc= 1.23 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= -0.247 F(o=-1.1,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -1.908 -3.366 7.970 1.00 0.00 N ATOM 2 CA THR A 1 -0.923 -4.068 7.128 1.00 0.00 C ATOM 3 C THR A 1 -1.181 -3.774 5.657 1.00 0.00 C ATOM 4 O THR A 1 -2.140 -4.279 5.069 1.00 0.00 O ATOM 5 CB THR A 1 -0.985 -5.587 7.379 1.00 0.00 C ATOM 6 OG1 THR A 1 -0.746 -5.855 8.767 1.00 0.00 O ATOM 7 CG2 THR A 1 0.035 -6.334 6.529 1.00 0.00 C ATOM 0 H1 THR A 1 -1.731 -3.589 8.970 1.00 0.00 H new ATOM 0 H2 THR A 1 -1.822 -2.340 7.823 1.00 0.00 H new ATOM 0 H3 THR A 1 -2.867 -3.673 7.711 1.00 0.00 H new ATOM 0 HA THR A 1 0.072 -3.709 7.391 1.00 0.00 H new ATOM 0 HB THR A 1 -1.979 -5.937 7.099 1.00 0.00 H new ATOM 0 HG1 THR A 1 -1.520 -6.320 9.148 1.00 0.00 H new ATOM 0 HG21 THR A 1 -0.036 -7.403 6.731 1.00 0.00 H new ATOM 0 HG22 THR A 1 -0.166 -6.150 5.474 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.038 -5.984 6.773 1.00 0.00 H new ATOM 17 N THR A 2 -0.346 -2.926 5.077 1.00 0.00 N ATOM 18 CA THR A 2 -0.475 -2.564 3.679 1.00 0.00 C ATOM 19 C THR A 2 0.259 -3.566 2.791 1.00 0.00 C ATOM 20 O THR A 2 1.476 -3.488 2.607 1.00 0.00 O ATOM 21 CB THR A 2 0.061 -1.143 3.419 1.00 0.00 C ATOM 22 OG1 THR A 2 -0.594 -0.216 4.296 1.00 0.00 O ATOM 23 CG2 THR A 2 -0.178 -0.724 1.976 1.00 0.00 C ATOM 0 H THR A 2 0.432 -2.475 5.558 1.00 0.00 H new ATOM 0 HA THR A 2 -1.536 -2.583 3.432 1.00 0.00 H new ATOM 0 HB THR A 2 1.135 -1.142 3.607 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.012 0.528 4.497 1.00 0.00 H new ATOM 0 HG21 THR A 2 0.210 0.283 1.820 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.332 -1.417 1.307 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.247 -0.737 1.766 1.00 0.00 H new ATOM 31 N CYS A 3 -0.487 -4.516 2.256 1.00 0.00 N ATOM 32 CA CYS A 3 0.076 -5.512 1.368 1.00 0.00 C ATOM 33 C CYS A 3 0.004 -5.013 -0.070 1.00 0.00 C ATOM 34 O CYS A 3 -1.053 -5.049 -0.702 1.00 0.00 O ATOM 35 CB CYS A 3 -0.661 -6.847 1.518 1.00 0.00 C ATOM 36 SG CYS A 3 -0.593 -7.551 3.201 1.00 0.00 S ATOM 0 H CYS A 3 -1.488 -4.617 2.423 1.00 0.00 H new ATOM 0 HA CYS A 3 1.121 -5.676 1.633 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.705 -6.707 1.236 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.235 -7.566 0.818 1.00 0.00 H new ATOM 41 N CYS A 4 1.122 -4.508 -0.564 1.00 0.00 N ATOM 42 CA CYS A 4 1.186 -3.979 -1.909 1.00 0.00 C ATOM 43 C CYS A 4 1.939 -4.950 -2.813 1.00 0.00 C ATOM 44 O CYS A 4 2.984 -5.472 -2.434 1.00 0.00 O ATOM 45 CB CYS A 4 1.874 -2.614 -1.899 1.00 0.00 C ATOM 46 SG CYS A 4 1.726 -1.699 -3.465 1.00 0.00 S ATOM 0 H CYS A 4 2.000 -4.455 -0.048 1.00 0.00 H new ATOM 0 HA CYS A 4 0.174 -3.856 -2.296 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.450 -2.011 -1.096 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.931 -2.753 -1.670 1.00 0.00 H new ATOM 51 N PRO A 5 1.422 -5.202 -4.020 1.00 0.00 N ATOM 52 CA PRO A 5 1.987 -6.203 -4.931 1.00 0.00 C ATOM 53 C PRO A 5 3.262 -5.744 -5.649 1.00 0.00 C ATOM 54 O PRO A 5 3.602 -6.278 -6.708 1.00 0.00 O ATOM 55 CB PRO A 5 0.863 -6.416 -5.942 1.00 0.00 C ATOM 56 CG PRO A 5 0.138 -5.116 -5.981 1.00 0.00 C ATOM 57 CD PRO A 5 0.236 -4.537 -4.596 1.00 0.00 C ATOM 0 HA PRO A 5 2.295 -7.098 -4.390 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.258 -6.679 -6.923 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.204 -7.228 -5.636 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.583 -4.445 -6.716 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.903 -5.260 -6.270 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.358 -3.454 -4.623 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.661 -4.742 -4.012 1.00 0.00 H new ATOM 65 N SER A 6 3.979 -4.782 -5.079 1.00 0.00 N ATOM 66 CA SER A 6 5.188 -4.278 -5.699 1.00 0.00 C ATOM 67 C SER A 6 6.023 -3.528 -4.677 1.00 0.00 C ATOM 68 O SER A 6 5.480 -2.881 -3.782 1.00 0.00 O ATOM 69 CB SER A 6 4.833 -3.355 -6.869 1.00 0.00 C ATOM 70 OG SER A 6 5.984 -2.725 -7.404 1.00 0.00 O ATOM 0 H SER A 6 3.741 -4.340 -4.191 1.00 0.00 H new ATOM 0 HA SER A 6 5.768 -5.120 -6.078 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.337 -3.931 -7.650 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.125 -2.597 -6.533 1.00 0.00 H new ATOM 0 HG SER A 6 5.723 -2.145 -8.149 1.00 0.00 H new ATOM 76 N ILE A 7 7.337 -3.618 -4.815 1.00 0.00 N ATOM 77 CA ILE A 7 8.245 -2.878 -3.961 1.00 0.00 C ATOM 78 C ILE A 7 8.260 -1.422 -4.408 1.00 0.00 C ATOM 79 O ILE A 7 8.483 -0.508 -3.615 1.00 0.00 O ATOM 80 CB ILE A 7 9.677 -3.456 -4.019 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.657 -4.953 -3.705 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.587 -2.723 -3.041 1.00 0.00 C ATOM 83 CD1 ILE A 7 11.005 -5.622 -3.861 1.00 0.00 C ATOM 0 H ILE A 7 7.797 -4.200 -5.515 1.00 0.00 H new ATOM 0 HA ILE A 7 7.898 -2.958 -2.931 1.00 0.00 H new ATOM 0 HB ILE A 7 10.067 -3.315 -5.027 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.305 -5.097 -2.683 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.939 -5.444 -4.362 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.592 -3.142 -3.095 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.621 -1.665 -3.299 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.200 -2.837 -2.028 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.915 -6.682 -3.622 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.350 -5.510 -4.889 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.722 -5.157 -3.185 1.00 0.00 H new ATOM 95 N VAL A 8 7.960 -1.217 -5.684 1.00 0.00 N ATOM 96 CA VAL A 8 7.945 0.118 -6.261 1.00 0.00 C ATOM 97 C VAL A 8 6.628 0.801 -5.938 1.00 0.00 C ATOM 98 O VAL A 8 6.599 1.954 -5.508 1.00 0.00 O ATOM 99 CB VAL A 8 8.138 0.087 -7.791 1.00 0.00 C ATOM 100 CG1 VAL A 8 8.188 1.497 -8.363 1.00 0.00 C ATOM 101 CG2 VAL A 8 9.396 -0.681 -8.154 1.00 0.00 C ATOM 0 H VAL A 8 7.723 -1.962 -6.340 1.00 0.00 H new ATOM 0 HA VAL A 8 8.777 0.673 -5.826 1.00 0.00 H new ATOM 0 HB VAL A 8 7.282 -0.425 -8.230 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.325 1.447 -9.443 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.255 2.014 -8.139 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.020 2.041 -7.917 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.516 -0.692 -9.237 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.261 -0.199 -7.698 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.316 -1.704 -7.787 1.00 0.00 H new ATOM 111 N ALA A 9 5.536 0.070 -6.131 1.00 0.00 N ATOM 112 CA ALA A 9 4.213 0.581 -5.809 1.00 0.00 C ATOM 113 C ALA A 9 4.096 0.881 -4.319 1.00 0.00 C ATOM 114 O ALA A 9 3.550 1.909 -3.922 1.00 0.00 O ATOM 115 CB ALA A 9 3.139 -0.405 -6.240 1.00 0.00 C ATOM 0 H ALA A 9 5.543 -0.877 -6.509 1.00 0.00 H new ATOM 0 HA ALA A 9 4.066 1.512 -6.357 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.156 -0.005 -5.991 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.203 -0.565 -7.316 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.287 -1.353 -5.723 1.00 0.00 H new ATOM 121 N ARG A 10 4.639 -0.007 -3.490 1.00 0.00 N ATOM 122 CA ARG A 10 4.575 0.182 -2.050 1.00 0.00 C ATOM 123 C ARG A 10 5.516 1.306 -1.624 1.00 0.00 C ATOM 124 O ARG A 10 5.328 1.936 -0.585 1.00 0.00 O ATOM 125 CB ARG A 10 4.910 -1.113 -1.309 1.00 0.00 C ATOM 126 CG ARG A 10 6.394 -1.426 -1.186 1.00 0.00 C ATOM 127 CD ARG A 10 6.640 -2.523 -0.161 1.00 0.00 C ATOM 128 NE ARG A 10 5.912 -3.753 -0.476 1.00 0.00 N ATOM 129 CZ ARG A 10 5.062 -4.353 0.358 1.00 0.00 C ATOM 130 NH1 ARG A 10 4.819 -3.839 1.556 1.00 0.00 N ATOM 131 NH2 ARG A 10 4.460 -5.472 -0.015 1.00 0.00 N ATOM 0 H ARG A 10 5.122 -0.854 -3.789 1.00 0.00 H new ATOM 0 HA ARG A 10 3.555 0.461 -1.787 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.482 -1.060 -0.308 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.422 -1.942 -1.821 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.785 -1.736 -2.155 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.936 -0.526 -0.897 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.707 -2.738 -0.112 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.340 -2.169 0.825 1.00 0.00 H new ATOM 0 HE ARG A 10 6.064 -4.178 -1.391 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.284 -2.978 1.846 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.167 -4.304 2.188 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.648 -5.870 -0.935 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.809 -5.936 0.618 1.00 0.00 H new ATOM 145 N SER A 11 6.528 1.545 -2.441 1.00 0.00 N ATOM 146 CA SER A 11 7.424 2.670 -2.239 1.00 0.00 C ATOM 147 C SER A 11 6.676 3.977 -2.494 1.00 0.00 C ATOM 148 O SER A 11 6.741 4.902 -1.690 1.00 0.00 O ATOM 149 CB SER A 11 8.643 2.559 -3.160 1.00 0.00 C ATOM 150 OG SER A 11 9.574 3.597 -2.915 1.00 0.00 O ATOM 0 H SER A 11 6.750 0.971 -3.255 1.00 0.00 H new ATOM 0 HA SER A 11 7.777 2.660 -1.208 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.126 1.593 -3.012 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.319 2.597 -4.200 1.00 0.00 H new ATOM 0 HG SER A 11 10.341 3.498 -3.517 1.00 0.00 H new ATOM 156 N ASN A 12 5.944 4.037 -3.605 1.00 0.00 N ATOM 157 CA ASN A 12 5.138 5.215 -3.930 1.00 0.00 C ATOM 158 C ASN A 12 4.100 5.458 -2.841 1.00 0.00 C ATOM 159 O ASN A 12 3.745 6.599 -2.545 1.00 0.00 O ATOM 160 CB ASN A 12 4.455 5.056 -5.291 1.00 0.00 C ATOM 161 CG ASN A 12 5.440 5.080 -6.443 1.00 0.00 C ATOM 162 OD1 ASN A 12 6.505 5.691 -6.353 1.00 0.00 O ATOM 163 ND2 ASN A 12 5.093 4.420 -7.537 1.00 0.00 N ATOM 0 H ASN A 12 5.892 3.287 -4.294 1.00 0.00 H new ATOM 0 HA ASN A 12 5.802 6.078 -3.985 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.903 4.116 -5.309 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.727 5.856 -5.424 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.717 4.406 -8.344 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.202 3.926 -7.573 1.00 0.00 H new ATOM 170 N PHE A 13 3.624 4.370 -2.252 1.00 0.00 N ATOM 171 CA PHE A 13 2.759 4.430 -1.085 1.00 0.00 C ATOM 172 C PHE A 13 3.424 5.241 0.030 1.00 0.00 C ATOM 173 O PHE A 13 2.843 6.195 0.552 1.00 0.00 O ATOM 174 CB PHE A 13 2.450 3.007 -0.607 1.00 0.00 C ATOM 175 CG PHE A 13 1.870 2.930 0.775 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.579 3.353 1.018 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.621 2.428 1.828 1.00 0.00 C ATOM 178 CE1 PHE A 13 0.042 3.281 2.286 1.00 0.00 C ATOM 179 CE2 PHE A 13 2.088 2.354 3.099 1.00 0.00 C ATOM 180 CZ PHE A 13 0.798 2.780 3.328 1.00 0.00 C ATOM 0 H PHE A 13 3.827 3.422 -2.570 1.00 0.00 H new ATOM 0 HA PHE A 13 1.826 4.926 -1.353 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.753 2.545 -1.307 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.368 2.420 -0.636 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.017 3.744 0.207 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.632 2.092 1.652 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.969 3.616 2.464 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.681 1.963 3.912 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.378 2.722 4.321 1.00 0.00 H new ATOM 190 N ASN A 14 4.648 4.859 0.372 1.00 0.00 N ATOM 191 CA ASN A 14 5.429 5.561 1.390 1.00 0.00 C ATOM 192 C ASN A 14 5.692 7.007 0.978 1.00 0.00 C ATOM 193 O ASN A 14 5.625 7.919 1.804 1.00 0.00 O ATOM 194 CB ASN A 14 6.759 4.845 1.646 1.00 0.00 C ATOM 195 CG ASN A 14 6.581 3.528 2.374 1.00 0.00 C ATOM 196 OD1 ASN A 14 5.646 3.363 3.158 1.00 0.00 O ATOM 197 ND2 ASN A 14 7.481 2.588 2.134 1.00 0.00 N ATOM 0 H ASN A 14 5.127 4.060 -0.043 1.00 0.00 H new ATOM 0 HA ASN A 14 4.845 5.561 2.311 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.260 4.665 0.695 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.410 5.494 2.231 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.415 1.686 2.606 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.241 2.765 1.477 1.00 0.00 H new ATOM 204 N VAL A 15 5.978 7.203 -0.304 1.00 0.00 N ATOM 205 CA VAL A 15 6.229 8.535 -0.854 1.00 0.00 C ATOM 206 C VAL A 15 5.021 9.449 -0.661 1.00 0.00 C ATOM 207 O VAL A 15 5.162 10.616 -0.302 1.00 0.00 O ATOM 208 CB VAL A 15 6.574 8.469 -2.361 1.00 0.00 C ATOM 209 CG1 VAL A 15 6.722 9.862 -2.956 1.00 0.00 C ATOM 210 CG2 VAL A 15 7.843 7.669 -2.585 1.00 0.00 C ATOM 0 H VAL A 15 6.043 6.450 -0.989 1.00 0.00 H new ATOM 0 HA VAL A 15 7.081 8.944 -0.311 1.00 0.00 H new ATOM 0 HB VAL A 15 5.748 7.969 -2.867 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.964 9.781 -4.016 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.787 10.409 -2.838 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.521 10.395 -2.441 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.068 7.635 -3.651 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.670 8.142 -2.055 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.705 6.655 -2.211 1.00 0.00 H new ATOM 220 N CYS A 16 3.836 8.911 -0.893 1.00 0.00 N ATOM 221 CA CYS A 16 2.610 9.681 -0.765 1.00 0.00 C ATOM 222 C CYS A 16 2.270 9.909 0.708 1.00 0.00 C ATOM 223 O CYS A 16 1.766 10.962 1.091 1.00 0.00 O ATOM 224 CB CYS A 16 1.482 8.947 -1.492 1.00 0.00 C ATOM 225 SG CYS A 16 -0.187 9.550 -1.106 1.00 0.00 S ATOM 0 H CYS A 16 3.696 7.940 -1.172 1.00 0.00 H new ATOM 0 HA CYS A 16 2.743 10.662 -1.221 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.645 9.032 -2.566 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.537 7.887 -1.244 1.00 0.00 H new ATOM 230 N ARG A 17 2.590 8.920 1.523 1.00 0.00 N ATOM 231 CA ARG A 17 2.347 8.954 2.959 1.00 0.00 C ATOM 232 C ARG A 17 3.083 10.114 3.638 1.00 0.00 C ATOM 233 O ARG A 17 2.505 10.820 4.466 1.00 0.00 O ATOM 234 CB ARG A 17 2.810 7.623 3.561 1.00 0.00 C ATOM 235 CG ARG A 17 2.760 7.566 5.076 1.00 0.00 C ATOM 236 CD ARG A 17 1.337 7.523 5.592 1.00 0.00 C ATOM 237 NE ARG A 17 1.304 7.434 7.048 1.00 0.00 N ATOM 238 CZ ARG A 17 1.181 6.289 7.724 1.00 0.00 C ATOM 239 NH1 ARG A 17 1.074 5.136 7.076 1.00 0.00 N ATOM 240 NH2 ARG A 17 1.183 6.296 9.047 1.00 0.00 N ATOM 0 H ARG A 17 3.032 8.058 1.204 1.00 0.00 H new ATOM 0 HA ARG A 17 1.281 9.106 3.127 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.190 6.822 3.159 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.832 7.428 3.236 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.299 6.685 5.424 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.270 8.436 5.489 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.803 8.416 5.268 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.817 6.667 5.161 1.00 0.00 H new ATOM 0 HE ARG A 17 1.380 8.300 7.582 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.085 5.121 6.056 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.980 4.265 7.598 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.279 7.177 9.552 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.089 5.420 9.562 1.00 0.00 H new ATOM 254 N LEU A 18 4.349 10.308 3.271 1.00 0.00 N ATOM 255 CA LEU A 18 5.232 11.240 3.939 1.00 0.00 C ATOM 256 C LEU A 18 4.665 12.671 4.064 1.00 0.00 C ATOM 257 O LEU A 18 4.616 13.202 5.174 1.00 0.00 O ATOM 258 CB LEU A 18 6.571 11.235 3.209 1.00 0.00 C ATOM 259 CG LEU A 18 7.440 9.994 3.440 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.703 10.057 2.594 1.00 0.00 C ATOM 261 CD2 LEU A 18 7.795 9.863 4.911 1.00 0.00 C ATOM 0 H LEU A 18 4.787 9.814 2.493 1.00 0.00 H new ATOM 0 HA LEU A 18 5.351 10.905 4.969 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.383 11.332 2.140 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.136 12.116 3.515 1.00 0.00 H new ATOM 0 HG LEU A 18 6.869 9.115 3.139 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.306 9.167 2.773 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.432 10.106 1.539 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.277 10.944 2.863 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.412 8.977 5.059 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.346 10.747 5.232 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.882 9.771 5.499 1.00 0.00 H new ATOM 273 N PRO A 19 4.223 13.321 2.955 1.00 0.00 N ATOM 274 CA PRO A 19 3.710 14.705 2.996 1.00 0.00 C ATOM 275 C PRO A 19 2.482 14.881 3.886 1.00 0.00 C ATOM 276 O PRO A 19 2.138 16.002 4.265 1.00 0.00 O ATOM 277 CB PRO A 19 3.341 15.003 1.540 1.00 0.00 C ATOM 278 CG PRO A 19 4.135 14.036 0.743 1.00 0.00 C ATOM 279 CD PRO A 19 4.209 12.794 1.581 1.00 0.00 C ATOM 0 HA PRO A 19 4.457 15.377 3.419 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.272 14.874 1.368 1.00 0.00 H new ATOM 0 HB3 PRO A 19 3.585 16.031 1.272 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.660 13.834 -0.217 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.130 14.426 0.530 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.355 12.140 1.409 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.105 12.213 1.363 1.00 0.00 H new ATOM 287 N GLY A 20 1.829 13.781 4.222 1.00 0.00 N ATOM 288 CA GLY A 20 0.639 13.858 5.039 1.00 0.00 C ATOM 289 C GLY A 20 -0.601 13.442 4.285 1.00 0.00 C ATOM 290 O GLY A 20 -1.698 13.940 4.546 1.00 0.00 O ATOM 0 H GLY A 20 2.101 12.838 3.944 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.760 13.220 5.915 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.516 14.878 5.402 1.00 0.00 H new ATOM 294 N THR A 21 -0.429 12.535 3.339 1.00 0.00 N ATOM 295 CA THR A 21 -1.527 12.000 2.593 1.00 0.00 C ATOM 296 C THR A 21 -1.918 10.676 3.208 1.00 0.00 C ATOM 297 O THR A 21 -1.054 9.894 3.612 1.00 0.00 O ATOM 298 CB THR A 21 -1.143 11.771 1.128 1.00 0.00 C ATOM 299 OG1 THR A 21 -0.152 12.733 0.734 1.00 0.00 O ATOM 300 CG2 THR A 21 -2.351 11.898 0.209 1.00 0.00 C ATOM 0 H THR A 21 0.481 12.156 3.075 1.00 0.00 H new ATOM 0 HA THR A 21 -2.354 12.710 2.624 1.00 0.00 H new ATOM 0 HB THR A 21 -0.747 10.759 1.040 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.740 12.393 0.955 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.043 11.730 -0.823 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.101 11.158 0.489 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.776 12.898 0.302 1.00 0.00 H new ATOM 308 N PRO A 22 -3.216 10.430 3.305 1.00 0.00 N ATOM 309 CA PRO A 22 -3.747 9.220 3.889 1.00 0.00 C ATOM 310 C PRO A 22 -3.213 7.998 3.186 1.00 0.00 C ATOM 311 O PRO A 22 -3.395 7.832 1.980 1.00 0.00 O ATOM 312 CB PRO A 22 -5.263 9.331 3.702 1.00 0.00 C ATOM 313 CG PRO A 22 -5.466 10.450 2.737 1.00 0.00 C ATOM 314 CD PRO A 22 -4.257 11.330 2.854 1.00 0.00 C ATOM 0 HA PRO A 22 -3.464 9.115 4.936 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.680 8.400 3.317 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.761 9.535 4.650 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.575 10.072 1.720 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -6.375 11.005 2.970 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.003 11.789 1.899 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.420 12.141 3.564 1.00 0.00 H new ATOM 322 N GLU A 23 -2.503 7.187 3.942 1.00 0.00 N ATOM 323 CA GLU A 23 -2.040 5.885 3.484 1.00 0.00 C ATOM 324 C GLU A 23 -3.155 5.133 2.757 1.00 0.00 C ATOM 325 O GLU A 23 -2.896 4.395 1.811 1.00 0.00 O ATOM 326 CB GLU A 23 -1.522 5.073 4.677 1.00 0.00 C ATOM 327 CG GLU A 23 -2.552 4.852 5.776 1.00 0.00 C ATOM 328 CD GLU A 23 -1.948 4.246 7.028 1.00 0.00 C ATOM 329 OE1 GLU A 23 -1.389 3.131 6.952 1.00 0.00 O ATOM 330 OE2 GLU A 23 -2.013 4.892 8.095 1.00 0.00 O ATOM 0 H GLU A 23 -2.227 7.410 4.898 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.225 6.031 2.775 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.175 4.104 4.319 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.658 5.584 5.102 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.020 5.804 6.027 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.340 4.198 5.404 1.00 0.00 H new ATOM 337 N ALA A 24 -4.395 5.354 3.187 1.00 0.00 N ATOM 338 CA ALA A 24 -5.553 4.789 2.514 1.00 0.00 C ATOM 339 C ALA A 24 -5.640 5.282 1.073 1.00 0.00 C ATOM 340 O ALA A 24 -5.814 4.482 0.151 1.00 0.00 O ATOM 341 CB ALA A 24 -6.826 5.133 3.269 1.00 0.00 C ATOM 0 H ALA A 24 -4.620 5.924 4.003 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.440 3.705 2.496 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.683 4.702 2.752 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.771 4.728 4.279 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.938 6.216 3.318 1.00 0.00 H new ATOM 347 N LEU A 25 -5.508 6.596 0.875 1.00 0.00 N ATOM 348 CA LEU A 25 -5.537 7.164 -0.462 1.00 0.00 C ATOM 349 C LEU A 25 -4.335 6.670 -1.266 1.00 0.00 C ATOM 350 O LEU A 25 -4.477 6.208 -2.400 1.00 0.00 O ATOM 351 CB LEU A 25 -5.517 8.695 -0.376 1.00 0.00 C ATOM 352 CG LEU A 25 -6.314 9.435 -1.451 1.00 0.00 C ATOM 353 CD1 LEU A 25 -6.338 10.926 -1.154 1.00 0.00 C ATOM 354 CD2 LEU A 25 -5.737 9.186 -2.838 1.00 0.00 C ATOM 0 H LEU A 25 -5.381 7.278 1.623 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.451 6.847 -0.964 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.901 8.990 0.601 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.481 9.029 -0.425 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.334 9.051 -1.437 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.908 11.442 -1.927 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.805 11.096 -0.184 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.318 11.310 -1.139 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.326 9.726 -3.579 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.705 9.535 -2.871 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.767 8.119 -3.058 1.00 0.00 H new ATOM 366 N CYS A 26 -3.159 6.739 -0.650 1.00 0.00 N ATOM 367 CA CYS A 26 -1.911 6.387 -1.318 1.00 0.00 C ATOM 368 C CYS A 26 -1.921 4.927 -1.769 1.00 0.00 C ATOM 369 O CYS A 26 -1.458 4.607 -2.862 1.00 0.00 O ATOM 370 CB CYS A 26 -0.722 6.662 -0.393 1.00 0.00 C ATOM 371 SG CYS A 26 -0.775 8.307 0.385 1.00 0.00 S ATOM 0 H CYS A 26 -3.044 7.038 0.318 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.812 7.008 -2.208 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.694 5.901 0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.202 6.568 -0.964 1.00 0.00 H new ATOM 376 N ALA A 27 -2.469 4.049 -0.935 1.00 0.00 N ATOM 377 CA ALA A 27 -2.595 2.638 -1.284 1.00 0.00 C ATOM 378 C ALA A 27 -3.480 2.461 -2.499 1.00 0.00 C ATOM 379 O ALA A 27 -3.072 1.916 -3.526 1.00 0.00 O ATOM 380 CB ALA A 27 -3.148 1.853 -0.104 1.00 0.00 C ATOM 0 H ALA A 27 -2.833 4.289 -0.013 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.604 2.254 -1.528 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.238 0.801 -0.376 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.473 1.951 0.747 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.130 2.243 0.165 1.00 0.00 H new ATOM 386 N THR A 28 -4.661 2.994 -2.372 1.00 0.00 N ATOM 387 CA THR A 28 -5.722 2.834 -3.356 1.00 0.00 C ATOM 388 C THR A 28 -5.355 3.432 -4.720 1.00 0.00 C ATOM 389 O THR A 28 -5.842 2.974 -5.757 1.00 0.00 O ATOM 390 CB THR A 28 -7.009 3.500 -2.838 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.297 3.028 -1.512 1.00 0.00 O ATOM 392 CG2 THR A 28 -8.192 3.211 -3.752 1.00 0.00 C ATOM 0 H THR A 28 -4.930 3.565 -1.571 1.00 0.00 H new ATOM 0 HA THR A 28 -5.873 1.764 -3.497 1.00 0.00 H new ATOM 0 HB THR A 28 -6.849 4.578 -2.822 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.818 3.578 -0.858 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.084 3.696 -3.357 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.983 3.595 -4.751 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.357 2.135 -3.804 1.00 0.00 H new ATOM 400 N TYR A 29 -4.466 4.415 -4.725 1.00 0.00 N ATOM 401 CA TYR A 29 -4.169 5.159 -5.941 1.00 0.00 C ATOM 402 C TYR A 29 -3.022 4.501 -6.678 1.00 0.00 C ATOM 403 O TYR A 29 -2.825 4.694 -7.876 1.00 0.00 O ATOM 404 CB TYR A 29 -3.808 6.606 -5.601 1.00 0.00 C ATOM 405 CG TYR A 29 -3.545 7.460 -6.818 1.00 0.00 C ATOM 406 CD1 TYR A 29 -4.445 7.473 -7.868 1.00 0.00 C ATOM 407 CD2 TYR A 29 -2.399 8.238 -6.922 1.00 0.00 C ATOM 408 CE1 TYR A 29 -4.218 8.240 -8.992 1.00 0.00 C ATOM 409 CE2 TYR A 29 -2.164 9.011 -8.043 1.00 0.00 C ATOM 410 CZ TYR A 29 -3.077 9.008 -9.074 1.00 0.00 C ATOM 411 OH TYR A 29 -2.853 9.778 -10.194 1.00 0.00 O ATOM 0 H TYR A 29 -3.940 4.715 -3.904 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.053 5.159 -6.579 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.620 7.049 -5.024 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.924 6.612 -4.964 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.341 6.873 -7.807 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.681 8.239 -6.115 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.931 8.238 -9.803 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.270 9.614 -8.110 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.006 10.260 -10.095 1.00 0.00 H new ATOM 421 N THR A 30 -2.284 3.715 -5.941 1.00 0.00 N ATOM 422 CA THR A 30 -1.091 3.088 -6.459 1.00 0.00 C ATOM 423 C THR A 30 -1.333 1.613 -6.793 1.00 0.00 C ATOM 424 O THR A 30 -0.689 1.052 -7.683 1.00 0.00 O ATOM 425 CB THR A 30 0.047 3.224 -5.439 1.00 0.00 C ATOM 426 OG1 THR A 30 0.108 4.576 -4.967 1.00 0.00 O ATOM 427 CG2 THR A 30 1.366 2.861 -6.065 1.00 0.00 C ATOM 0 H THR A 30 -2.489 3.490 -4.968 1.00 0.00 H new ATOM 0 HA THR A 30 -0.813 3.593 -7.384 1.00 0.00 H new ATOM 0 HB THR A 30 -0.149 2.546 -4.608 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.394 4.653 -4.129 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.160 2.964 -5.326 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.330 1.830 -6.418 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.565 3.526 -6.906 1.00 0.00 H new ATOM 435 N GLY A 31 -2.277 0.994 -6.092 1.00 0.00 N ATOM 436 CA GLY A 31 -2.581 -0.407 -6.331 1.00 0.00 C ATOM 437 C GLY A 31 -2.347 -1.259 -5.102 1.00 0.00 C ATOM 438 O GLY A 31 -2.509 -2.479 -5.135 1.00 0.00 O ATOM 0 H GLY A 31 -2.837 1.436 -5.363 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.620 -0.503 -6.646 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.964 -0.777 -7.150 1.00 0.00 H new ATOM 442 N CYS A 32 -1.956 -0.615 -4.017 1.00 0.00 N ATOM 443 CA CYS A 32 -1.713 -1.300 -2.760 1.00 0.00 C ATOM 444 C CYS A 32 -3.008 -1.383 -1.960 1.00 0.00 C ATOM 445 O CYS A 32 -3.903 -0.559 -2.139 1.00 0.00 O ATOM 446 CB CYS A 32 -0.658 -0.543 -1.953 1.00 0.00 C ATOM 447 SG CYS A 32 0.781 0.015 -2.925 1.00 0.00 S ATOM 0 H CYS A 32 -1.799 0.392 -3.982 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.352 -2.308 -2.966 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.127 0.325 -1.490 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.308 -1.185 -1.145 1.00 0.00 H new ATOM 452 N ILE A 33 -3.124 -2.370 -1.086 1.00 0.00 N ATOM 453 CA ILE A 33 -4.301 -2.475 -0.240 1.00 0.00 C ATOM 454 C ILE A 33 -3.909 -2.621 1.224 1.00 0.00 C ATOM 455 O ILE A 33 -2.898 -3.246 1.548 1.00 0.00 O ATOM 456 CB ILE A 33 -5.209 -3.658 -0.650 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.402 -4.959 -0.719 1.00 0.00 C ATOM 458 CG2 ILE A 33 -5.891 -3.372 -1.985 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.241 -6.181 -1.032 1.00 0.00 C ATOM 0 H ILE A 33 -2.427 -3.101 -0.945 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.864 -1.551 -0.374 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.982 -3.778 0.109 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.628 -4.856 -1.480 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.894 -5.112 0.233 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.526 -4.215 -2.257 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.501 -2.473 -1.897 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.135 -3.224 -2.756 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.601 -7.063 -1.064 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.998 -6.310 -0.259 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.728 -6.050 -1.998 1.00 0.00 H new ATOM 471 N ILE A 34 -4.704 -2.026 2.103 1.00 0.00 N ATOM 472 CA ILE A 34 -4.437 -2.073 3.531 1.00 0.00 C ATOM 473 C ILE A 34 -5.409 -3.011 4.225 1.00 0.00 C ATOM 474 O ILE A 34 -6.625 -2.840 4.140 1.00 0.00 O ATOM 475 CB ILE A 34 -4.540 -0.672 4.173 1.00 0.00 C ATOM 476 CG1 ILE A 34 -3.602 0.304 3.464 1.00 0.00 C ATOM 477 CG2 ILE A 34 -4.213 -0.742 5.658 1.00 0.00 C ATOM 478 CD1 ILE A 34 -3.704 1.726 3.971 1.00 0.00 C ATOM 0 H ILE A 34 -5.542 -1.503 1.849 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.419 -2.441 3.657 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.563 -0.313 4.063 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.575 -0.042 3.583 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.820 0.292 2.396 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.290 0.254 6.095 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.916 -1.412 6.154 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.199 -1.118 5.790 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.009 2.359 3.420 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.721 2.092 3.826 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.456 1.753 5.032 1.00 0.00 H new ATOM 490 N ILE A 35 -4.867 -4.013 4.888 1.00 0.00 N ATOM 491 CA ILE A 35 -5.670 -4.960 5.642 1.00 0.00 C ATOM 492 C ILE A 35 -5.508 -4.694 7.139 1.00 0.00 C ATOM 493 O ILE A 35 -4.384 -4.530 7.622 1.00 0.00 O ATOM 494 CB ILE A 35 -5.278 -6.436 5.333 1.00 0.00 C ATOM 495 CG1 ILE A 35 -5.388 -6.745 3.834 1.00 0.00 C ATOM 496 CG2 ILE A 35 -6.143 -7.407 6.122 1.00 0.00 C ATOM 497 CD1 ILE A 35 -4.150 -6.384 3.040 1.00 0.00 C ATOM 0 H ILE A 35 -3.864 -4.195 4.921 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.709 -4.821 5.343 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.238 -6.561 5.636 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.592 -7.808 3.706 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.241 -6.205 3.423 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.848 -8.430 5.888 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.012 -7.227 7.189 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.190 -7.261 5.856 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.306 -6.632 1.990 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.955 -5.316 3.135 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -3.296 -6.944 3.422 1.00 0.00 H new ATOM 509 N PRO A 36 -6.626 -4.611 7.886 1.00 0.00 N ATOM 510 CA PRO A 36 -6.598 -4.439 9.346 1.00 0.00 C ATOM 511 C PRO A 36 -5.982 -5.645 10.060 1.00 0.00 C ATOM 512 O PRO A 36 -5.623 -5.574 11.236 1.00 0.00 O ATOM 513 CB PRO A 36 -8.076 -4.290 9.723 1.00 0.00 C ATOM 514 CG PRO A 36 -8.831 -4.894 8.592 1.00 0.00 C ATOM 515 CD PRO A 36 -8.004 -4.646 7.363 1.00 0.00 C ATOM 0 HA PRO A 36 -5.985 -3.587 9.642 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.296 -4.800 10.661 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.344 -3.242 9.860 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.984 -5.962 8.751 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.818 -4.442 8.496 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.134 -5.436 6.624 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -8.275 -3.708 6.878 1.00 0.00 H new ATOM 523 N GLY A 37 -5.878 -6.755 9.341 1.00 0.00 N ATOM 524 CA GLY A 37 -5.216 -7.927 9.865 1.00 0.00 C ATOM 525 C GLY A 37 -3.798 -8.034 9.348 1.00 0.00 C ATOM 526 O GLY A 37 -3.116 -7.025 9.181 1.00 0.00 O ATOM 0 H GLY A 37 -6.245 -6.862 8.395 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.206 -7.885 10.954 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.776 -8.819 9.585 1.00 0.00 H new ATOM 530 N ALA A 38 -3.361 -9.249 9.076 1.00 0.00 N ATOM 531 CA ALA A 38 -2.011 -9.482 8.572 1.00 0.00 C ATOM 532 C ALA A 38 -1.995 -10.639 7.586 1.00 0.00 C ATOM 533 O ALA A 38 -0.936 -11.168 7.244 1.00 0.00 O ATOM 534 CB ALA A 38 -1.058 -9.752 9.728 1.00 0.00 C ATOM 0 H ALA A 38 -3.919 -10.095 9.194 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.679 -8.586 8.047 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.054 -9.924 9.339 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.045 -8.892 10.398 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.391 -10.633 10.276 1.00 0.00 H new ATOM 540 N THR A 39 -3.171 -11.015 7.117 1.00 0.00 N ATOM 541 CA THR A 39 -3.289 -12.129 6.202 1.00 0.00 C ATOM 542 C THR A 39 -3.502 -11.638 4.779 1.00 0.00 C ATOM 543 O THR A 39 -4.570 -11.134 4.427 1.00 0.00 O ATOM 544 CB THR A 39 -4.453 -13.044 6.584 1.00 0.00 C ATOM 545 OG1 THR A 39 -4.460 -13.266 8.002 1.00 0.00 O ATOM 546 CG2 THR A 39 -4.356 -14.382 5.864 1.00 0.00 C ATOM 0 H THR A 39 -4.055 -10.565 7.356 1.00 0.00 H new ATOM 0 HA THR A 39 -2.357 -12.691 6.263 1.00 0.00 H new ATOM 0 HB THR A 39 -5.379 -12.553 6.285 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.210 -13.852 8.238 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.196 -15.013 6.154 1.00 0.00 H new ATOM 0 HG22 THR A 39 -4.380 -14.218 4.787 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.422 -14.874 6.135 1.00 0.00 H new ATOM 554 N CYS A 40 -2.467 -11.763 3.988 1.00 0.00 N ATOM 555 CA CYS A 40 -2.535 -11.469 2.569 1.00 0.00 C ATOM 556 C CYS A 40 -1.652 -12.450 1.806 1.00 0.00 C ATOM 557 O CYS A 40 -0.628 -12.900 2.324 1.00 0.00 O ATOM 558 CB CYS A 40 -2.120 -10.017 2.284 1.00 0.00 C ATOM 559 SG CYS A 40 -0.463 -9.558 2.898 1.00 0.00 S ATOM 0 H CYS A 40 -1.548 -12.072 4.305 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.566 -11.583 2.233 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.152 -9.850 1.207 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.856 -9.349 2.732 1.00 0.00 H new ATOM 564 N PRO A 41 -2.056 -12.832 0.584 1.00 0.00 N ATOM 565 CA PRO A 41 -1.305 -13.786 -0.237 1.00 0.00 C ATOM 566 C PRO A 41 0.085 -13.271 -0.611 1.00 0.00 C ATOM 567 O PRO A 41 0.380 -12.075 -0.489 1.00 0.00 O ATOM 568 CB PRO A 41 -2.173 -13.961 -1.484 1.00 0.00 C ATOM 569 CG PRO A 41 -3.043 -12.756 -1.519 1.00 0.00 C ATOM 570 CD PRO A 41 -3.281 -12.374 -0.090 1.00 0.00 C ATOM 0 HA PRO A 41 -1.123 -14.719 0.297 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.562 -14.033 -2.384 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.765 -14.874 -1.428 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.562 -11.944 -2.065 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.983 -12.969 -2.027 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.425 -11.299 0.022 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.169 -12.859 0.315 1.00 0.00 H new ATOM 578 N GLY A 42 0.918 -14.172 -1.111 1.00 0.00 N ATOM 579 CA GLY A 42 2.322 -13.866 -1.327 1.00 0.00 C ATOM 580 C GLY A 42 2.587 -12.959 -2.515 1.00 0.00 C ATOM 581 O GLY A 42 3.743 -12.663 -2.820 1.00 0.00 O ATOM 0 H GLY A 42 0.645 -15.119 -1.374 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.722 -13.395 -0.429 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.868 -14.799 -1.468 1.00 0.00 H new ATOM 585 N ASP A 43 1.538 -12.498 -3.183 1.00 0.00 N ATOM 586 CA ASP A 43 1.710 -11.608 -4.317 1.00 0.00 C ATOM 587 C ASP A 43 1.518 -10.173 -3.863 1.00 0.00 C ATOM 588 O ASP A 43 1.854 -9.229 -4.577 1.00 0.00 O ATOM 589 CB ASP A 43 0.743 -11.965 -5.453 1.00 0.00 C ATOM 590 CG ASP A 43 -0.719 -11.811 -5.076 1.00 0.00 C ATOM 591 OD1 ASP A 43 -1.179 -12.514 -4.153 1.00 0.00 O ATOM 592 OD2 ASP A 43 -1.422 -11.014 -5.726 1.00 0.00 O ATOM 0 H ASP A 43 0.569 -12.724 -2.960 1.00 0.00 H new ATOM 0 HA ASP A 43 2.720 -11.723 -4.709 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.957 -11.331 -6.314 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.923 -12.994 -5.763 1.00 0.00 H new ATOM 597 N TYR A 44 0.990 -10.025 -2.654 1.00 0.00 N ATOM 598 CA TYR A 44 0.815 -8.719 -2.040 1.00 0.00 C ATOM 599 C TYR A 44 1.854 -8.513 -0.942 1.00 0.00 C ATOM 600 O TYR A 44 2.063 -7.401 -0.462 1.00 0.00 O ATOM 601 CB TYR A 44 -0.586 -8.590 -1.440 1.00 0.00 C ATOM 602 CG TYR A 44 -1.715 -8.766 -2.428 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.601 -8.319 -3.735 1.00 0.00 C ATOM 604 CD2 TYR A 44 -2.907 -9.352 -2.037 1.00 0.00 C ATOM 605 CE1 TYR A 44 -2.649 -8.453 -4.628 1.00 0.00 C ATOM 606 CE2 TYR A 44 -3.955 -9.497 -2.922 1.00 0.00 C ATOM 607 CZ TYR A 44 -3.824 -9.044 -4.214 1.00 0.00 C ATOM 608 OH TYR A 44 -4.877 -9.184 -5.091 1.00 0.00 O ATOM 0 H TYR A 44 0.673 -10.804 -2.076 1.00 0.00 H new ATOM 0 HA TYR A 44 0.943 -7.960 -2.811 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.696 -9.330 -0.647 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.678 -7.609 -0.975 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.680 -7.859 -4.061 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.018 -9.702 -1.021 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.548 -8.097 -5.643 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -4.875 -9.964 -2.602 1.00 0.00 H new ATOM 0 HH TYR A 44 -5.626 -9.622 -4.635 1.00 0.00 H new ATOM 618 N ALA A 45 2.502 -9.600 -0.548 1.00 0.00 N ATOM 619 CA ALA A 45 3.492 -9.559 0.522 1.00 0.00 C ATOM 620 C ALA A 45 4.893 -9.308 -0.029 1.00 0.00 C ATOM 621 O ALA A 45 5.891 -9.571 0.640 1.00 0.00 O ATOM 622 CB ALA A 45 3.454 -10.858 1.315 1.00 0.00 C ATOM 0 H ALA A 45 2.360 -10.525 -0.954 1.00 0.00 H new ATOM 0 HA ALA A 45 3.244 -8.730 1.185 1.00 0.00 H new ATOM 0 HB1 ALA A 45 4.196 -10.819 2.112 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.463 -10.991 1.748 1.00 0.00 H new ATOM 0 HB3 ALA A 45 3.676 -11.695 0.653 1.00 0.00 H new ATOM 628 N ASN A 46 4.959 -8.779 -1.239 1.00 0.00 N ATOM 629 CA ASN A 46 6.233 -8.515 -1.898 1.00 0.00 C ATOM 630 C ASN A 46 6.659 -7.067 -1.678 1.00 0.00 C ATOM 631 O ASN A 46 5.985 -6.163 -2.214 1.00 0.00 O ATOM 632 CB ASN A 46 6.124 -8.819 -3.394 1.00 0.00 C ATOM 633 CG ASN A 46 7.397 -8.495 -4.152 1.00 0.00 C ATOM 634 OD1 ASN A 46 7.455 -7.304 -4.724 1.00 0.00 O flip ATOM 635 ND2 ASN A 46 8.313 -9.315 -4.232 1.00 0.00 N flip ATOM 636 OXT ASN A 46 7.661 -6.840 -0.964 1.00 0.00 O ATOM 0 H ASN A 46 4.141 -8.521 -1.791 1.00 0.00 H new ATOM 0 HA ASN A 46 6.992 -9.165 -1.463 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.884 -9.874 -3.530 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.298 -8.247 -3.817 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.226 -10.223 -3.775 1.00 0.00 H new ATOM 0 HD22 ASN A 46 9.158 -9.086 -4.755 1.00 0.00 H new TER 643 ASN A 46