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+ 166:sc= 1.07 (180deg=0.658) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 70:sc= 0.627 USER MOD Single : A 6 SER OG : rot 180:sc= -0.184 USER MOD Single : A 11 SER OG : rot -8:sc= 0.0287 USER MOD Single : A 12 ASN : amide:sc= 0.342 K(o=0.34,f=-0.42) USER MOD Single : A 14 ASN : amide:sc= 0.307 X(o=0.31,f=-0.16) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 81:sc= 1.14 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 149:sc= 1.25 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.00417 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.0159 K(o=-0.016,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.460 -0.358 7.304 1.00 0.00 N ATOM 2 CA THR A 1 -1.810 -1.499 6.637 1.00 0.00 C ATOM 3 C THR A 1 -2.207 -1.546 5.169 1.00 0.00 C ATOM 4 O THR A 1 -3.393 -1.535 4.831 1.00 0.00 O ATOM 5 CB THR A 1 -2.171 -2.831 7.330 1.00 0.00 C ATOM 6 OG1 THR A 1 -1.709 -3.942 6.551 1.00 0.00 O ATOM 7 CG2 THR A 1 -3.664 -2.935 7.567 1.00 0.00 C ATOM 0 H1 THR A 1 -2.379 -0.467 8.335 1.00 0.00 H new ATOM 0 H2 THR A 1 -1.996 0.526 7.012 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.465 -0.326 7.037 1.00 0.00 H new ATOM 0 HA THR A 1 -0.731 -1.362 6.710 1.00 0.00 H new ATOM 0 HB THR A 1 -1.673 -2.853 8.299 1.00 0.00 H new ATOM 0 HG1 THR A 1 -1.944 -4.779 7.004 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.890 -3.883 8.056 1.00 0.00 H new ATOM 0 HG22 THR A 1 -3.990 -2.112 8.203 1.00 0.00 H new ATOM 0 HG23 THR A 1 -4.188 -2.885 6.613 1.00 0.00 H new ATOM 17 N THR A 2 -1.210 -1.589 4.307 1.00 0.00 N ATOM 18 CA THR A 2 -1.427 -1.569 2.878 1.00 0.00 C ATOM 19 C THR A 2 -0.501 -2.570 2.198 1.00 0.00 C ATOM 20 O THR A 2 0.656 -2.724 2.592 1.00 0.00 O ATOM 21 CB THR A 2 -1.183 -0.155 2.315 1.00 0.00 C ATOM 22 OG1 THR A 2 -2.054 0.785 2.959 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.415 -0.119 0.814 1.00 0.00 C ATOM 0 H THR A 2 -0.228 -1.639 4.580 1.00 0.00 H new ATOM 0 HA THR A 2 -2.462 -1.848 2.678 1.00 0.00 H new ATOM 0 HB THR A 2 -0.145 0.114 2.511 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.775 0.904 3.891 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.236 0.890 0.442 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.732 -0.813 0.324 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.443 -0.408 0.598 1.00 0.00 H new ATOM 31 N CYS A 3 -1.021 -3.259 1.198 1.00 0.00 N ATOM 32 CA CYS A 3 -0.256 -4.263 0.484 1.00 0.00 C ATOM 33 C CYS A 3 -0.036 -3.854 -0.967 1.00 0.00 C ATOM 34 O CYS A 3 -0.981 -3.795 -1.759 1.00 0.00 O ATOM 35 CB CYS A 3 -0.972 -5.611 0.526 1.00 0.00 C ATOM 36 SG CYS A 3 -1.200 -6.307 2.191 1.00 0.00 S ATOM 0 H CYS A 3 -1.976 -3.140 0.861 1.00 0.00 H new ATOM 0 HA CYS A 3 0.713 -4.352 0.976 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.950 -5.501 0.057 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.408 -6.324 -0.076 1.00 0.00 H new ATOM 41 N CYS A 4 1.206 -3.548 -1.303 1.00 0.00 N ATOM 42 CA CYS A 4 1.582 -3.262 -2.676 1.00 0.00 C ATOM 43 C CYS A 4 2.279 -4.472 -3.295 1.00 0.00 C ATOM 44 O CYS A 4 3.390 -4.827 -2.905 1.00 0.00 O ATOM 45 CB CYS A 4 2.500 -2.041 -2.736 1.00 0.00 C ATOM 46 SG CYS A 4 1.710 -0.483 -2.224 1.00 0.00 S ATOM 0 H CYS A 4 1.976 -3.491 -0.637 1.00 0.00 H new ATOM 0 HA CYS A 4 0.677 -3.046 -3.244 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.367 -2.221 -2.100 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.870 -1.929 -3.755 1.00 0.00 H new ATOM 51 N PRO A 5 1.634 -5.125 -4.273 1.00 0.00 N ATOM 52 CA PRO A 5 2.169 -6.328 -4.911 1.00 0.00 C ATOM 53 C PRO A 5 3.094 -6.017 -6.086 1.00 0.00 C ATOM 54 O PRO A 5 3.123 -6.747 -7.078 1.00 0.00 O ATOM 55 CB PRO A 5 0.903 -7.022 -5.401 1.00 0.00 C ATOM 56 CG PRO A 5 -0.041 -5.914 -5.728 1.00 0.00 C ATOM 57 CD PRO A 5 0.321 -4.750 -4.835 1.00 0.00 C ATOM 0 HA PRO A 5 2.782 -6.920 -4.232 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.105 -7.640 -6.276 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.491 -7.679 -4.635 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.041 -5.635 -6.778 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.073 -6.223 -5.560 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.379 -3.818 -5.398 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.421 -4.603 -4.051 1.00 0.00 H new ATOM 65 N SER A 6 3.859 -4.944 -5.964 1.00 0.00 N ATOM 66 CA SER A 6 4.756 -4.522 -7.025 1.00 0.00 C ATOM 67 C SER A 6 5.889 -3.704 -6.435 1.00 0.00 C ATOM 68 O SER A 6 5.647 -2.781 -5.653 1.00 0.00 O ATOM 69 CB SER A 6 3.996 -3.695 -8.061 1.00 0.00 C ATOM 70 OG SER A 6 2.865 -4.397 -8.546 1.00 0.00 O ATOM 0 H SER A 6 3.876 -4.348 -5.137 1.00 0.00 H new ATOM 0 HA SER A 6 5.167 -5.403 -7.518 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.679 -2.752 -7.616 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.658 -3.449 -8.891 1.00 0.00 H new ATOM 0 HG SER A 6 2.396 -3.845 -9.206 1.00 0.00 H new ATOM 76 N ILE A 7 7.113 -4.041 -6.813 1.00 0.00 N ATOM 77 CA ILE A 7 8.298 -3.381 -6.278 1.00 0.00 C ATOM 78 C ILE A 7 8.235 -1.874 -6.499 1.00 0.00 C ATOM 79 O ILE A 7 8.626 -1.097 -5.630 1.00 0.00 O ATOM 80 CB ILE A 7 9.593 -3.926 -6.918 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.666 -5.440 -6.741 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.817 -3.262 -6.295 1.00 0.00 C ATOM 83 CD1 ILE A 7 10.870 -6.081 -7.401 1.00 0.00 C ATOM 0 H ILE A 7 7.314 -4.774 -7.494 1.00 0.00 H new ATOM 0 HA ILE A 7 8.316 -3.592 -5.209 1.00 0.00 H new ATOM 0 HB ILE A 7 9.580 -3.695 -7.983 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.683 -5.670 -5.676 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.760 -5.887 -7.149 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.721 -3.658 -6.758 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.768 -2.185 -6.456 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.837 -3.468 -5.225 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.849 -7.157 -7.229 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.845 -5.884 -8.473 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.783 -5.664 -6.976 1.00 0.00 H new ATOM 95 N VAL A 8 7.693 -1.466 -7.640 1.00 0.00 N ATOM 96 CA VAL A 8 7.687 -0.053 -8.007 1.00 0.00 C ATOM 97 C VAL A 8 6.515 0.662 -7.346 1.00 0.00 C ATOM 98 O VAL A 8 6.596 1.845 -7.009 1.00 0.00 O ATOM 99 CB VAL A 8 7.615 0.134 -9.540 1.00 0.00 C ATOM 100 CG1 VAL A 8 7.630 1.611 -9.919 1.00 0.00 C ATOM 101 CG2 VAL A 8 8.758 -0.612 -10.217 1.00 0.00 C ATOM 0 H VAL A 8 7.256 -2.086 -8.322 1.00 0.00 H new ATOM 0 HA VAL A 8 8.622 0.382 -7.654 1.00 0.00 H new ATOM 0 HB VAL A 8 6.671 -0.285 -9.889 1.00 0.00 H new ATOM 0 HG11 VAL A 8 7.578 1.709 -11.003 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.773 2.111 -9.468 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.550 2.070 -9.557 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.695 -0.472 -11.296 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.710 -0.224 -9.855 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.687 -1.675 -9.984 1.00 0.00 H new ATOM 111 N ALA A 9 5.431 -0.069 -7.145 1.00 0.00 N ATOM 112 CA ALA A 9 4.253 0.482 -6.493 1.00 0.00 C ATOM 113 C ALA A 9 4.519 0.694 -5.004 1.00 0.00 C ATOM 114 O ALA A 9 4.086 1.682 -4.419 1.00 0.00 O ATOM 115 CB ALA A 9 3.056 -0.435 -6.693 1.00 0.00 C ATOM 0 H ALA A 9 5.342 -1.046 -7.424 1.00 0.00 H new ATOM 0 HA ALA A 9 4.027 1.448 -6.946 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.184 -0.008 -6.199 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.853 -0.542 -7.759 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.272 -1.414 -6.265 1.00 0.00 H new ATOM 121 N ARG A 10 5.265 -0.226 -4.410 1.00 0.00 N ATOM 122 CA ARG A 10 5.509 -0.190 -2.975 1.00 0.00 C ATOM 123 C ARG A 10 6.665 0.744 -2.637 1.00 0.00 C ATOM 124 O ARG A 10 6.769 1.245 -1.513 1.00 0.00 O ATOM 125 CB ARG A 10 5.769 -1.609 -2.450 1.00 0.00 C ATOM 126 CG ARG A 10 7.093 -2.237 -2.867 1.00 0.00 C ATOM 127 CD ARG A 10 8.164 -2.043 -1.804 1.00 0.00 C ATOM 128 NE ARG A 10 7.658 -2.354 -0.466 1.00 0.00 N ATOM 129 CZ ARG A 10 8.351 -2.992 0.477 1.00 0.00 C ATOM 130 NH1 ARG A 10 9.550 -3.497 0.223 1.00 0.00 N ATOM 131 NH2 ARG A 10 7.824 -3.147 1.679 1.00 0.00 N ATOM 0 H ARG A 10 5.710 -1.004 -4.897 1.00 0.00 H new ATOM 0 HA ARG A 10 4.620 0.203 -2.482 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.726 -1.587 -1.361 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.959 -2.255 -2.788 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.950 -3.302 -3.050 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.427 -1.795 -3.806 1.00 0.00 H new ATOM 0 HD2 ARG A 10 9.019 -2.681 -2.028 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.520 -1.013 -1.829 1.00 0.00 H new ATOM 0 HE ARG A 10 6.707 -2.062 -0.239 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.957 -3.401 -0.707 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.065 -3.982 0.958 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.894 -2.780 1.879 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.347 -3.634 2.406 1.00 0.00 H new ATOM 145 N SER A 11 7.524 0.978 -3.611 1.00 0.00 N ATOM 146 CA SER A 11 8.661 1.866 -3.429 1.00 0.00 C ATOM 147 C SER A 11 8.225 3.330 -3.411 1.00 0.00 C ATOM 148 O SER A 11 8.852 4.160 -2.756 1.00 0.00 O ATOM 149 CB SER A 11 9.696 1.634 -4.526 1.00 0.00 C ATOM 150 OG SER A 11 9.120 1.797 -5.807 1.00 0.00 O ATOM 0 H SER A 11 7.457 0.564 -4.541 1.00 0.00 H new ATOM 0 HA SER A 11 9.112 1.639 -2.463 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.524 2.332 -4.404 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.110 0.630 -4.434 1.00 0.00 H new ATOM 0 HG SER A 11 8.149 1.893 -5.719 1.00 0.00 H new ATOM 156 N ASN A 12 7.151 3.654 -4.124 1.00 0.00 N ATOM 157 CA ASN A 12 6.638 5.018 -4.104 1.00 0.00 C ATOM 158 C ASN A 12 5.561 5.178 -3.036 1.00 0.00 C ATOM 159 O ASN A 12 5.352 6.269 -2.510 1.00 0.00 O ATOM 160 CB ASN A 12 6.096 5.446 -5.476 1.00 0.00 C ATOM 161 CG ASN A 12 4.732 4.872 -5.814 1.00 0.00 C ATOM 162 OD1 ASN A 12 3.699 5.443 -5.464 1.00 0.00 O ATOM 163 ND2 ASN A 12 4.721 3.764 -6.529 1.00 0.00 N ATOM 0 H ASN A 12 6.628 3.005 -4.712 1.00 0.00 H new ATOM 0 HA ASN A 12 7.475 5.672 -3.859 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.038 6.534 -5.508 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.806 5.142 -6.245 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.834 3.349 -6.813 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.600 3.322 -6.798 1.00 0.00 H new ATOM 170 N PHE A 13 4.893 4.076 -2.715 1.00 0.00 N ATOM 171 CA PHE A 13 3.867 4.052 -1.673 1.00 0.00 C ATOM 172 C PHE A 13 4.405 4.574 -0.345 1.00 0.00 C ATOM 173 O PHE A 13 3.818 5.463 0.267 1.00 0.00 O ATOM 174 CB PHE A 13 3.331 2.625 -1.489 1.00 0.00 C ATOM 175 CG PHE A 13 2.587 2.427 -0.198 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.368 3.045 0.019 1.00 0.00 C ATOM 177 CD2 PHE A 13 3.120 1.630 0.802 1.00 0.00 C ATOM 178 CE1 PHE A 13 0.695 2.876 1.211 1.00 0.00 C ATOM 179 CE2 PHE A 13 2.450 1.452 1.996 1.00 0.00 C ATOM 180 CZ PHE A 13 1.238 2.079 2.202 1.00 0.00 C ATOM 0 H PHE A 13 5.045 3.174 -3.167 1.00 0.00 H new ATOM 0 HA PHE A 13 3.057 4.708 -1.993 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.670 2.383 -2.321 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.165 1.924 -1.530 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.939 3.666 -0.753 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.071 1.142 0.646 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.255 3.365 1.370 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.873 0.824 2.766 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.714 1.947 3.137 1.00 0.00 H new ATOM 190 N ASN A 14 5.520 4.010 0.092 1.00 0.00 N ATOM 191 CA ASN A 14 6.125 4.404 1.359 1.00 0.00 C ATOM 192 C ASN A 14 6.530 5.880 1.328 1.00 0.00 C ATOM 193 O ASN A 14 6.529 6.559 2.354 1.00 0.00 O ATOM 194 CB ASN A 14 7.328 3.506 1.680 1.00 0.00 C ATOM 195 CG ASN A 14 8.537 3.781 0.807 1.00 0.00 C ATOM 196 OD1 ASN A 14 9.345 4.658 1.099 1.00 0.00 O ATOM 197 ND2 ASN A 14 8.687 3.009 -0.257 1.00 0.00 N ATOM 0 H ASN A 14 6.025 3.279 -0.409 1.00 0.00 H new ATOM 0 HA ASN A 14 5.387 4.277 2.151 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.605 3.643 2.725 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.034 2.463 1.563 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.495 3.132 -0.867 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.994 2.290 -0.467 1.00 0.00 H new ATOM 204 N VAL A 15 6.848 6.370 0.135 1.00 0.00 N ATOM 205 CA VAL A 15 7.186 7.774 -0.063 1.00 0.00 C ATOM 206 C VAL A 15 5.928 8.643 -0.030 1.00 0.00 C ATOM 207 O VAL A 15 5.983 9.825 0.302 1.00 0.00 O ATOM 208 CB VAL A 15 7.927 7.985 -1.407 1.00 0.00 C ATOM 209 CG1 VAL A 15 8.294 9.450 -1.614 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.174 7.115 -1.468 1.00 0.00 C ATOM 0 H VAL A 15 6.879 5.809 -0.717 1.00 0.00 H new ATOM 0 HA VAL A 15 7.847 8.071 0.751 1.00 0.00 H new ATOM 0 HB VAL A 15 7.251 7.691 -2.210 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.813 9.564 -2.566 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.387 10.055 -1.620 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.945 9.780 -0.804 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.683 7.275 -2.418 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.843 7.380 -0.649 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.891 6.066 -1.380 1.00 0.00 H new ATOM 220 N CYS A 16 4.785 8.040 -0.334 1.00 0.00 N ATOM 221 CA CYS A 16 3.527 8.762 -0.376 1.00 0.00 C ATOM 222 C CYS A 16 2.888 8.758 1.008 1.00 0.00 C ATOM 223 O CYS A 16 1.831 9.315 1.224 1.00 0.00 O ATOM 224 CB CYS A 16 2.608 8.102 -1.409 1.00 0.00 C ATOM 225 SG CYS A 16 1.036 8.971 -1.716 1.00 0.00 S ATOM 0 H CYS A 16 4.707 7.047 -0.556 1.00 0.00 H new ATOM 0 HA CYS A 16 3.696 9.798 -0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.149 8.018 -2.352 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.385 7.088 -1.078 1.00 0.00 H new ATOM 230 N ARG A 17 3.558 8.139 1.954 1.00 0.00 N ATOM 231 CA ARG A 17 3.011 7.974 3.286 1.00 0.00 C ATOM 232 C ARG A 17 3.753 8.855 4.292 1.00 0.00 C ATOM 233 O ARG A 17 3.224 9.189 5.352 1.00 0.00 O ATOM 234 CB ARG A 17 3.112 6.502 3.665 1.00 0.00 C ATOM 235 CG ARG A 17 2.250 6.093 4.837 1.00 0.00 C ATOM 236 CD ARG A 17 2.190 4.580 4.931 1.00 0.00 C ATOM 237 NE ARG A 17 1.410 4.120 6.075 1.00 0.00 N ATOM 238 CZ ARG A 17 1.900 3.352 7.054 1.00 0.00 C ATOM 239 NH1 ARG A 17 3.190 3.052 7.091 1.00 0.00 N ATOM 240 NH2 ARG A 17 1.098 2.898 8.006 1.00 0.00 N ATOM 0 H ARG A 17 4.488 7.739 1.826 1.00 0.00 H new ATOM 0 HA ARG A 17 1.966 8.285 3.300 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.837 5.898 2.800 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.152 6.271 3.897 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.655 6.508 5.760 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.245 6.499 4.720 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.756 4.180 4.015 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.203 4.184 5.003 1.00 0.00 H new ATOM 0 HE ARG A 17 0.431 4.401 6.132 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.817 3.407 6.369 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.556 2.466 7.841 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.106 3.134 7.993 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.473 2.312 8.752 1.00 0.00 H new ATOM 254 N LEU A 18 4.977 9.240 3.946 1.00 0.00 N ATOM 255 CA LEU A 18 5.800 10.045 4.804 1.00 0.00 C ATOM 256 C LEU A 18 5.367 11.530 4.871 1.00 0.00 C ATOM 257 O LEU A 18 5.456 12.126 5.945 1.00 0.00 O ATOM 258 CB LEU A 18 7.261 9.893 4.365 1.00 0.00 C ATOM 259 CG LEU A 18 7.679 10.560 3.047 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.140 11.992 3.282 1.00 0.00 C ATOM 261 CD2 LEU A 18 8.783 9.757 2.373 1.00 0.00 C ATOM 0 H LEU A 18 5.416 8.996 3.058 1.00 0.00 H new ATOM 0 HA LEU A 18 5.678 9.682 5.824 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.894 10.291 5.159 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.480 8.828 4.287 1.00 0.00 H new ATOM 0 HG LEU A 18 6.809 10.585 2.391 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.430 12.441 2.332 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.326 12.568 3.722 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.994 11.993 3.960 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.068 10.243 1.440 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.648 9.703 3.033 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.424 8.750 2.163 1.00 0.00 H new ATOM 273 N PRO A 19 4.884 12.168 3.765 1.00 0.00 N ATOM 274 CA PRO A 19 4.552 13.599 3.779 1.00 0.00 C ATOM 275 C PRO A 19 3.208 13.882 4.439 1.00 0.00 C ATOM 276 O PRO A 19 2.723 15.012 4.421 1.00 0.00 O ATOM 277 CB PRO A 19 4.498 13.988 2.291 1.00 0.00 C ATOM 278 CG PRO A 19 4.887 12.763 1.528 1.00 0.00 C ATOM 279 CD PRO A 19 4.618 11.601 2.437 1.00 0.00 C ATOM 0 HA PRO A 19 5.284 14.166 4.354 1.00 0.00 H new ATOM 0 HB2 PRO A 19 3.498 14.320 2.011 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.179 14.812 2.079 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.310 12.678 0.607 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.939 12.799 1.243 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.592 11.244 2.346 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.270 10.755 2.219 1.00 0.00 H new ATOM 287 N GLY A 20 2.615 12.856 5.025 1.00 0.00 N ATOM 288 CA GLY A 20 1.325 13.010 5.655 1.00 0.00 C ATOM 289 C GLY A 20 0.189 12.721 4.700 1.00 0.00 C ATOM 290 O GLY A 20 -0.876 13.334 4.782 1.00 0.00 O ATOM 0 H GLY A 20 3.007 11.916 5.075 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.258 12.339 6.512 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.227 14.026 6.037 1.00 0.00 H new ATOM 294 N THR A 21 0.420 11.794 3.784 1.00 0.00 N ATOM 295 CA THR A 21 -0.584 11.393 2.842 1.00 0.00 C ATOM 296 C THR A 21 -1.098 10.025 3.241 1.00 0.00 C ATOM 297 O THR A 21 -0.321 9.135 3.596 1.00 0.00 O ATOM 298 CB THR A 21 -0.019 11.326 1.420 1.00 0.00 C ATOM 299 OG1 THR A 21 0.995 12.329 1.254 1.00 0.00 O ATOM 300 CG2 THR A 21 -1.110 11.542 0.385 1.00 0.00 C ATOM 0 H THR A 21 1.310 11.306 3.682 1.00 0.00 H new ATOM 0 HA THR A 21 -1.388 12.128 2.851 1.00 0.00 H new ATOM 0 HB THR A 21 0.408 10.334 1.272 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.355 12.282 0.344 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.679 11.489 -0.615 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.872 10.770 0.493 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.563 12.522 0.533 1.00 0.00 H new ATOM 308 N PRO A 22 -2.411 9.863 3.234 1.00 0.00 N ATOM 309 CA PRO A 22 -3.057 8.622 3.600 1.00 0.00 C ATOM 310 C PRO A 22 -2.568 7.457 2.769 1.00 0.00 C ATOM 311 O PRO A 22 -2.713 7.444 1.547 1.00 0.00 O ATOM 312 CB PRO A 22 -4.545 8.868 3.337 1.00 0.00 C ATOM 313 CG PRO A 22 -4.615 10.139 2.561 1.00 0.00 C ATOM 314 CD PRO A 22 -3.364 10.904 2.888 1.00 0.00 C ATOM 0 HA PRO A 22 -2.842 8.358 4.636 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.985 8.043 2.777 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.099 8.950 4.272 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.679 9.938 1.492 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.502 10.711 2.832 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.022 11.496 2.039 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.521 11.596 3.716 1.00 0.00 H new ATOM 322 N GLU A 23 -1.958 6.503 3.445 1.00 0.00 N ATOM 323 CA GLU A 23 -1.654 5.207 2.852 1.00 0.00 C ATOM 324 C GLU A 23 -2.882 4.676 2.105 1.00 0.00 C ATOM 325 O GLU A 23 -2.750 3.984 1.105 1.00 0.00 O ATOM 326 CB GLU A 23 -1.208 4.203 3.928 1.00 0.00 C ATOM 327 CG GLU A 23 -2.270 3.885 4.971 1.00 0.00 C ATOM 328 CD GLU A 23 -1.804 2.865 5.995 1.00 0.00 C ATOM 329 OE1 GLU A 23 -1.866 1.651 5.706 1.00 0.00 O ATOM 330 OE2 GLU A 23 -1.373 3.276 7.092 1.00 0.00 O ATOM 0 H GLU A 23 -1.659 6.599 4.415 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.833 5.333 2.146 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.907 3.276 3.440 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.327 4.598 4.433 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.555 4.804 5.484 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.163 3.509 4.471 1.00 0.00 H new ATOM 337 N ALA A 24 -4.075 5.025 2.603 1.00 0.00 N ATOM 338 CA ALA A 24 -5.329 4.697 1.933 1.00 0.00 C ATOM 339 C ALA A 24 -5.378 5.297 0.531 1.00 0.00 C ATOM 340 O ALA A 24 -5.680 4.602 -0.444 1.00 0.00 O ATOM 341 CB ALA A 24 -6.508 5.193 2.756 1.00 0.00 C ATOM 0 H ALA A 24 -4.193 5.539 3.476 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.389 3.613 1.840 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.438 4.943 2.246 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.492 4.718 3.737 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.439 6.274 2.875 1.00 0.00 H new ATOM 347 N LEU A 25 -5.079 6.592 0.428 1.00 0.00 N ATOM 348 CA LEU A 25 -5.046 7.259 -0.859 1.00 0.00 C ATOM 349 C LEU A 25 -3.917 6.673 -1.705 1.00 0.00 C ATOM 350 O LEU A 25 -4.096 6.366 -2.886 1.00 0.00 O ATOM 351 CB LEU A 25 -4.840 8.765 -0.651 1.00 0.00 C ATOM 352 CG LEU A 25 -5.579 9.674 -1.639 1.00 0.00 C ATOM 353 CD1 LEU A 25 -5.451 11.134 -1.232 1.00 0.00 C ATOM 354 CD2 LEU A 25 -5.062 9.476 -3.056 1.00 0.00 C ATOM 0 H LEU A 25 -4.858 7.193 1.222 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.991 7.106 -1.380 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.158 9.021 0.360 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.773 8.980 -0.714 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.633 9.399 -1.617 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.984 11.759 -1.948 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.879 11.274 -0.239 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.398 11.416 -1.216 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.604 10.133 -3.736 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.999 9.714 -3.092 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.212 8.439 -3.357 1.00 0.00 H new ATOM 366 N CYS A 26 -2.761 6.489 -1.075 1.00 0.00 N ATOM 367 CA CYS A 26 -1.575 5.992 -1.766 1.00 0.00 C ATOM 368 C CYS A 26 -1.659 4.486 -2.026 1.00 0.00 C ATOM 369 O CYS A 26 -0.734 3.895 -2.582 1.00 0.00 O ATOM 370 CB CYS A 26 -0.309 6.345 -0.976 1.00 0.00 C ATOM 371 SG CYS A 26 -0.267 8.084 -0.439 1.00 0.00 S ATOM 0 H CYS A 26 -2.620 6.677 -0.083 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.525 6.483 -2.738 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.241 5.699 -0.101 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.566 6.140 -1.592 1.00 0.00 H new ATOM 376 N ALA A 27 -2.753 3.862 -1.604 1.00 0.00 N ATOM 377 CA ALA A 27 -3.059 2.497 -2.007 1.00 0.00 C ATOM 378 C ALA A 27 -3.977 2.509 -3.208 1.00 0.00 C ATOM 379 O ALA A 27 -3.655 1.994 -4.279 1.00 0.00 O ATOM 380 CB ALA A 27 -3.702 1.731 -0.859 1.00 0.00 C ATOM 0 H ALA A 27 -3.443 4.282 -0.982 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.129 1.995 -2.275 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.923 0.713 -1.180 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.017 1.704 -0.011 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.626 2.227 -0.563 1.00 0.00 H new ATOM 386 N THR A 28 -5.088 3.168 -3.009 1.00 0.00 N ATOM 387 CA THR A 28 -6.189 3.193 -3.969 1.00 0.00 C ATOM 388 C THR A 28 -5.781 3.730 -5.346 1.00 0.00 C ATOM 389 O THR A 28 -6.293 3.272 -6.366 1.00 0.00 O ATOM 390 CB THR A 28 -7.356 4.045 -3.437 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.679 3.642 -2.099 1.00 0.00 O ATOM 392 CG2 THR A 28 -8.587 3.900 -4.321 1.00 0.00 C ATOM 0 H THR A 28 -5.268 3.714 -2.167 1.00 0.00 H new ATOM 0 HA THR A 28 -6.496 2.154 -4.091 1.00 0.00 H new ATOM 0 HB THR A 28 -7.046 5.090 -3.445 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.051 4.058 -1.472 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.396 4.512 -3.922 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.349 4.228 -5.333 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.899 2.856 -4.342 1.00 0.00 H new ATOM 400 N TYR A 29 -4.847 4.672 -5.382 1.00 0.00 N ATOM 401 CA TYR A 29 -4.531 5.360 -6.627 1.00 0.00 C ATOM 402 C TYR A 29 -3.330 4.716 -7.295 1.00 0.00 C ATOM 403 O TYR A 29 -3.098 4.854 -8.496 1.00 0.00 O ATOM 404 CB TYR A 29 -4.248 6.833 -6.340 1.00 0.00 C ATOM 405 CG TYR A 29 -4.091 7.670 -7.584 1.00 0.00 C ATOM 406 CD1 TYR A 29 -4.989 7.544 -8.627 1.00 0.00 C ATOM 407 CD2 TYR A 29 -3.050 8.573 -7.717 1.00 0.00 C ATOM 408 CE1 TYR A 29 -4.856 8.297 -9.776 1.00 0.00 C ATOM 409 CE2 TYR A 29 -2.908 9.331 -8.861 1.00 0.00 C ATOM 410 CZ TYR A 29 -3.818 9.190 -9.888 1.00 0.00 C ATOM 411 OH TYR A 29 -3.685 9.939 -11.031 1.00 0.00 O ATOM 0 H TYR A 29 -4.301 4.974 -4.575 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.383 5.284 -7.302 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -5.061 7.240 -5.738 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.339 6.910 -5.743 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.808 6.845 -8.542 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.338 8.686 -6.913 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -5.565 8.185 -10.583 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.090 10.030 -8.952 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.901 10.522 -10.951 1.00 0.00 H new ATOM 421 N THR A 30 -2.591 3.993 -6.495 1.00 0.00 N ATOM 422 CA THR A 30 -1.327 3.425 -6.903 1.00 0.00 C ATOM 423 C THR A 30 -1.499 2.008 -7.447 1.00 0.00 C ATOM 424 O THR A 30 -0.696 1.539 -8.256 1.00 0.00 O ATOM 425 CB THR A 30 -0.385 3.418 -5.693 1.00 0.00 C ATOM 426 OG1 THR A 30 -0.453 4.692 -5.035 1.00 0.00 O ATOM 427 CG2 THR A 30 1.046 3.148 -6.095 1.00 0.00 C ATOM 0 H THR A 30 -2.850 3.778 -5.532 1.00 0.00 H new ATOM 0 HA THR A 30 -0.908 4.030 -7.707 1.00 0.00 H new ATOM 0 HB THR A 30 -0.705 2.619 -5.024 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.292 4.574 -4.076 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.680 3.152 -5.208 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.110 2.175 -6.582 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.382 3.922 -6.785 1.00 0.00 H new ATOM 435 N GLY A 31 -2.560 1.336 -7.017 1.00 0.00 N ATOM 436 CA GLY A 31 -2.788 -0.037 -7.427 1.00 0.00 C ATOM 437 C GLY A 31 -2.524 -1.015 -6.302 1.00 0.00 C ATOM 438 O GLY A 31 -2.463 -2.228 -6.511 1.00 0.00 O ATOM 0 H GLY A 31 -3.268 1.718 -6.390 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.817 -0.147 -7.769 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.143 -0.275 -8.273 1.00 0.00 H new ATOM 442 N CYS A 32 -2.355 -0.478 -5.105 1.00 0.00 N ATOM 443 CA CYS A 32 -2.175 -1.289 -3.914 1.00 0.00 C ATOM 444 C CYS A 32 -3.519 -1.475 -3.227 1.00 0.00 C ATOM 445 O CYS A 32 -4.488 -0.798 -3.566 1.00 0.00 O ATOM 446 CB CYS A 32 -1.205 -0.602 -2.958 1.00 0.00 C ATOM 447 SG CYS A 32 0.381 -0.127 -3.710 1.00 0.00 S ATOM 0 H CYS A 32 -2.339 0.527 -4.933 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.768 -2.260 -4.197 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.683 0.290 -2.554 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.010 -1.268 -2.117 1.00 0.00 H new ATOM 452 N ILE A 33 -3.588 -2.387 -2.272 1.00 0.00 N ATOM 453 CA ILE A 33 -4.810 -2.568 -1.508 1.00 0.00 C ATOM 454 C ILE A 33 -4.557 -2.417 -0.015 1.00 0.00 C ATOM 455 O ILE A 33 -3.616 -2.992 0.535 1.00 0.00 O ATOM 456 CB ILE A 33 -5.478 -3.930 -1.782 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.489 -5.076 -1.542 1.00 0.00 C ATOM 458 CG2 ILE A 33 -6.021 -3.975 -3.206 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.088 -6.456 -1.716 1.00 0.00 C ATOM 0 H ILE A 33 -2.822 -3.007 -2.009 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.492 -1.784 -1.837 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.311 -4.053 -1.090 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.649 -4.967 -2.228 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.088 -4.990 -0.532 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.490 -4.942 -3.386 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.759 -3.184 -3.339 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.203 -3.831 -3.912 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.324 -7.211 -1.529 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.909 -6.588 -1.011 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.463 -6.564 -2.734 1.00 0.00 H new ATOM 471 N ILE A 34 -5.395 -1.623 0.627 1.00 0.00 N ATOM 472 CA ILE A 34 -5.325 -1.380 2.031 1.00 0.00 C ATOM 473 C ILE A 34 -6.270 -2.344 2.758 1.00 0.00 C ATOM 474 O ILE A 34 -7.381 -2.603 2.288 1.00 0.00 O ATOM 475 CB ILE A 34 -5.702 0.093 2.300 1.00 0.00 C ATOM 476 CG1 ILE A 34 -5.438 0.411 3.740 1.00 0.00 C ATOM 477 CG2 ILE A 34 -7.157 0.374 1.938 1.00 0.00 C ATOM 478 CD1 ILE A 34 -5.670 1.855 4.127 1.00 0.00 C ATOM 0 H ILE A 34 -6.155 -1.125 0.164 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.315 -1.552 2.404 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.088 0.734 1.668 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.073 -0.222 4.359 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.405 0.150 3.971 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.387 1.420 2.140 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.315 0.166 0.880 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.810 -0.263 2.535 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.453 1.987 5.187 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.015 2.499 3.540 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.709 2.121 3.934 1.00 0.00 H new ATOM 490 N ILE A 35 -5.837 -2.900 3.885 1.00 0.00 N ATOM 491 CA ILE A 35 -6.640 -3.908 4.566 1.00 0.00 C ATOM 492 C ILE A 35 -7.014 -3.461 5.974 1.00 0.00 C ATOM 493 O ILE A 35 -6.414 -2.541 6.522 1.00 0.00 O ATOM 494 CB ILE A 35 -5.919 -5.276 4.619 1.00 0.00 C ATOM 495 CG1 ILE A 35 -4.480 -5.116 5.114 1.00 0.00 C ATOM 496 CG2 ILE A 35 -5.942 -5.950 3.251 1.00 0.00 C ATOM 497 CD1 ILE A 35 -3.727 -6.425 5.227 1.00 0.00 C ATOM 0 H ILE A 35 -4.952 -2.675 4.339 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.554 -4.027 3.984 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.453 -5.912 5.325 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -3.942 -4.455 4.434 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.492 -4.629 6.089 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.430 -6.910 3.310 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.975 -6.108 2.941 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.438 -5.314 2.524 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.715 -6.233 5.583 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.241 -7.081 5.930 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -3.682 -6.905 4.249 1.00 0.00 H new ATOM 509 N PRO A 36 -8.049 -4.080 6.562 1.00 0.00 N ATOM 510 CA PRO A 36 -8.497 -3.773 7.918 1.00 0.00 C ATOM 511 C PRO A 36 -7.848 -4.659 8.981 1.00 0.00 C ATOM 512 O PRO A 36 -8.399 -4.840 10.065 1.00 0.00 O ATOM 513 CB PRO A 36 -9.985 -4.071 7.827 1.00 0.00 C ATOM 514 CG PRO A 36 -10.078 -5.223 6.879 1.00 0.00 C ATOM 515 CD PRO A 36 -8.906 -5.101 5.933 1.00 0.00 C ATOM 0 HA PRO A 36 -8.242 -2.757 8.220 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.399 -4.325 8.803 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.541 -3.208 7.459 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.045 -6.171 7.417 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.021 -5.200 6.333 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.381 -6.050 5.822 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.226 -4.796 4.937 1.00 0.00 H new ATOM 523 N GLY A 37 -6.679 -5.199 8.675 1.00 0.00 N ATOM 524 CA GLY A 37 -6.006 -6.067 9.610 1.00 0.00 C ATOM 525 C GLY A 37 -4.728 -6.634 9.045 1.00 0.00 C ATOM 526 O GLY A 37 -3.944 -5.920 8.429 1.00 0.00 O ATOM 0 H GLY A 37 -6.186 -5.050 7.795 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.783 -5.513 10.522 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.672 -6.884 9.888 1.00 0.00 H new ATOM 530 N ALA A 38 -4.520 -7.917 9.257 1.00 0.00 N ATOM 531 CA ALA A 38 -3.321 -8.586 8.767 1.00 0.00 C ATOM 532 C ALA A 38 -3.655 -9.626 7.709 1.00 0.00 C ATOM 533 O ALA A 38 -2.818 -10.462 7.364 1.00 0.00 O ATOM 534 CB ALA A 38 -2.566 -9.236 9.912 1.00 0.00 C ATOM 0 H ALA A 38 -5.164 -8.523 9.766 1.00 0.00 H new ATOM 0 HA ALA A 38 -2.688 -7.827 8.308 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -1.674 -9.730 9.526 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -2.274 -8.474 10.635 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.206 -9.972 10.399 1.00 0.00 H new ATOM 540 N THR A 39 -4.877 -9.577 7.198 1.00 0.00 N ATOM 541 CA THR A 39 -5.304 -10.509 6.168 1.00 0.00 C ATOM 542 C THR A 39 -4.739 -10.102 4.812 1.00 0.00 C ATOM 543 O THR A 39 -5.359 -9.352 4.061 1.00 0.00 O ATOM 544 CB THR A 39 -6.825 -10.557 6.057 1.00 0.00 C ATOM 545 OG1 THR A 39 -7.421 -10.370 7.348 1.00 0.00 O ATOM 546 CG2 THR A 39 -7.281 -11.883 5.471 1.00 0.00 C ATOM 0 H THR A 39 -5.588 -8.902 7.480 1.00 0.00 H new ATOM 0 HA THR A 39 -4.931 -11.493 6.452 1.00 0.00 H new ATOM 0 HB THR A 39 -7.143 -9.753 5.393 1.00 0.00 H new ATOM 0 HG1 THR A 39 -8.397 -10.401 7.265 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.369 -11.895 5.401 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.852 -12.008 4.477 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.950 -12.698 6.114 1.00 0.00 H new ATOM 554 N CYS A 40 -3.555 -10.585 4.528 1.00 0.00 N ATOM 555 CA CYS A 40 -2.874 -10.273 3.288 1.00 0.00 C ATOM 556 C CYS A 40 -1.884 -11.383 2.964 1.00 0.00 C ATOM 557 O CYS A 40 -1.054 -11.736 3.797 1.00 0.00 O ATOM 558 CB CYS A 40 -2.140 -8.934 3.407 1.00 0.00 C ATOM 559 SG CYS A 40 -1.509 -8.283 1.829 1.00 0.00 S ATOM 0 H CYS A 40 -3.033 -11.206 5.147 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.608 -10.195 2.486 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.816 -8.200 3.845 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.305 -9.051 4.098 1.00 0.00 H new ATOM 564 N PRO A 41 -1.990 -11.972 1.770 1.00 0.00 N ATOM 565 CA PRO A 41 -1.072 -13.021 1.312 1.00 0.00 C ATOM 566 C PRO A 41 0.298 -12.463 0.947 1.00 0.00 C ATOM 567 O PRO A 41 0.471 -11.251 0.794 1.00 0.00 O ATOM 568 CB PRO A 41 -1.768 -13.572 0.067 1.00 0.00 C ATOM 569 CG PRO A 41 -2.553 -12.421 -0.449 1.00 0.00 C ATOM 570 CD PRO A 41 -3.026 -11.675 0.767 1.00 0.00 C ATOM 0 HA PRO A 41 -0.883 -13.769 2.082 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.046 -13.925 -0.670 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.412 -14.416 0.311 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.940 -11.783 -1.086 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.395 -12.760 -1.053 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.107 -10.605 0.576 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.009 -12.016 1.091 1.00 0.00 H new ATOM 578 N GLY A 42 1.258 -13.355 0.762 1.00 0.00 N ATOM 579 CA GLY A 42 2.619 -12.945 0.470 1.00 0.00 C ATOM 580 C GLY A 42 2.808 -12.505 -0.969 1.00 0.00 C ATOM 581 O GLY A 42 3.923 -12.208 -1.389 1.00 0.00 O ATOM 0 H GLY A 42 1.119 -14.364 0.809 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.897 -12.127 1.134 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.296 -13.772 0.683 1.00 0.00 H new ATOM 585 N ASP A 43 1.720 -12.448 -1.724 1.00 0.00 N ATOM 586 CA ASP A 43 1.792 -12.056 -3.121 1.00 0.00 C ATOM 587 C ASP A 43 1.663 -10.549 -3.220 1.00 0.00 C ATOM 588 O ASP A 43 2.071 -9.932 -4.206 1.00 0.00 O ATOM 589 CB ASP A 43 0.682 -12.733 -3.929 1.00 0.00 C ATOM 590 CG ASP A 43 0.804 -14.244 -3.953 1.00 0.00 C ATOM 591 OD1 ASP A 43 1.521 -14.771 -4.826 1.00 0.00 O ATOM 592 OD2 ASP A 43 0.172 -14.902 -3.101 1.00 0.00 O ATOM 0 H ASP A 43 0.781 -12.668 -1.392 1.00 0.00 H new ATOM 0 HA ASP A 43 2.751 -12.371 -3.532 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.285 -12.459 -3.508 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.703 -12.356 -4.952 1.00 0.00 H new ATOM 597 N TYR A 44 1.099 -9.959 -2.174 1.00 0.00 N ATOM 598 CA TYR A 44 0.866 -8.527 -2.131 1.00 0.00 C ATOM 599 C TYR A 44 1.819 -7.874 -1.136 1.00 0.00 C ATOM 600 O TYR A 44 1.710 -6.691 -0.835 1.00 0.00 O ATOM 601 CB TYR A 44 -0.591 -8.239 -1.753 1.00 0.00 C ATOM 602 CG TYR A 44 -1.603 -8.943 -2.630 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.372 -9.132 -3.985 1.00 0.00 C ATOM 604 CD2 TYR A 44 -2.790 -9.421 -2.098 1.00 0.00 C ATOM 605 CE1 TYR A 44 -2.298 -9.773 -4.788 1.00 0.00 C ATOM 606 CE2 TYR A 44 -3.721 -10.064 -2.890 1.00 0.00 C ATOM 607 CZ TYR A 44 -3.470 -10.241 -4.234 1.00 0.00 C ATOM 608 OH TYR A 44 -4.397 -10.884 -5.025 1.00 0.00 O ATOM 0 H TYR A 44 0.793 -10.458 -1.339 1.00 0.00 H new ATOM 0 HA TYR A 44 1.054 -8.106 -3.119 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.753 -8.537 -0.717 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.764 -7.164 -1.806 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.452 -8.772 -4.421 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.991 -9.288 -1.045 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.104 -9.906 -5.842 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -4.642 -10.427 -2.458 1.00 0.00 H new ATOM 0 HH TYR A 44 -5.165 -11.151 -4.478 1.00 0.00 H new ATOM 618 N ALA A 45 2.757 -8.667 -0.640 1.00 0.00 N ATOM 619 CA ALA A 45 3.751 -8.196 0.316 1.00 0.00 C ATOM 620 C ALA A 45 5.139 -8.297 -0.295 1.00 0.00 C ATOM 621 O ALA A 45 6.050 -8.888 0.281 1.00 0.00 O ATOM 622 CB ALA A 45 3.659 -8.997 1.609 1.00 0.00 C ATOM 0 H ALA A 45 2.852 -9.652 -0.887 1.00 0.00 H new ATOM 0 HA ALA A 45 3.556 -7.151 0.555 1.00 0.00 H new ATOM 0 HB1 ALA A 45 4.407 -8.636 2.315 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.665 -8.878 2.041 1.00 0.00 H new ATOM 0 HB3 ALA A 45 3.839 -10.051 1.398 1.00 0.00 H new ATOM 628 N ASN A 46 5.276 -7.724 -1.480 1.00 0.00 N ATOM 629 CA ASN A 46 6.524 -7.795 -2.234 1.00 0.00 C ATOM 630 C ASN A 46 7.381 -6.562 -1.977 1.00 0.00 C ATOM 631 O ASN A 46 8.236 -6.609 -1.065 1.00 0.00 O ATOM 632 CB ASN A 46 6.234 -7.919 -3.731 1.00 0.00 C ATOM 633 CG ASN A 46 7.474 -8.249 -4.542 1.00 0.00 C ATOM 634 OD1 ASN A 46 8.402 -8.890 -4.053 1.00 0.00 O ATOM 635 ND2 ASN A 46 7.493 -7.822 -5.795 1.00 0.00 N ATOM 636 OXT ASN A 46 7.180 -5.545 -2.677 1.00 0.00 O ATOM 0 H ASN A 46 4.535 -7.200 -1.946 1.00 0.00 H new ATOM 0 HA ASN A 46 7.071 -8.677 -1.901 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.485 -8.695 -3.889 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.806 -6.984 -4.093 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.297 -8.022 -6.390 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.704 -7.293 -6.165 1.00 0.00 H new