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 Set 1.1: A 12 ASN : amide:sc= -1.15! C(o=0.15!,f=-3.3!) USER MOD Set 1.2: A 30 THR OG1 : rot -93:sc= 1.29 USER MOD Single : A 1 THR N :NH3+ -165:sc= 1.32 (180deg=1.11) USER MOD Single : A 1 THR OG1 : rot 159:sc= 0.637 USER MOD Single : A 2 THR OG1 : rot -93:sc= 1.14 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.21! K(o=-1.2!,f=-0.19) USER MOD Single : A 21 THR OG1 : rot 108:sc= 0.701 USER MOD Single : A 28 THR OG1 : rot 80:sc= 1.03 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -4.092 -0.587 6.878 1.00 0.00 N ATOM 2 CA THR A 1 -2.903 -1.419 6.611 1.00 0.00 C ATOM 3 C THR A 1 -2.765 -1.652 5.116 1.00 0.00 C ATOM 4 O THR A 1 -3.707 -2.104 4.465 1.00 0.00 O ATOM 5 CB THR A 1 -3.002 -2.779 7.328 1.00 0.00 C ATOM 6 OG1 THR A 1 -3.421 -2.582 8.685 1.00 0.00 O ATOM 7 CG2 THR A 1 -1.662 -3.506 7.312 1.00 0.00 C ATOM 0 H1 THR A 1 -4.047 -0.219 7.850 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.117 0.208 6.208 1.00 0.00 H new ATOM 0 H3 THR A 1 -4.951 -1.162 6.765 1.00 0.00 H new ATOM 0 HA THR A 1 -2.029 -0.889 6.990 1.00 0.00 H new ATOM 0 HB THR A 1 -3.734 -3.390 6.799 1.00 0.00 H new ATOM 0 HG1 THR A 1 -3.798 -3.416 9.035 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.761 -4.463 7.825 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.353 -3.677 6.281 1.00 0.00 H new ATOM 0 HG23 THR A 1 -0.912 -2.898 7.819 1.00 0.00 H new ATOM 17 N THR A 2 -1.607 -1.330 4.576 1.00 0.00 N ATOM 18 CA THR A 2 -1.375 -1.428 3.162 1.00 0.00 C ATOM 19 C THR A 2 -0.649 -2.719 2.789 1.00 0.00 C ATOM 20 O THR A 2 0.297 -3.131 3.463 1.00 0.00 O ATOM 21 CB THR A 2 -0.538 -0.231 2.720 1.00 0.00 C ATOM 22 OG1 THR A 2 -0.122 0.510 3.880 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.327 0.664 1.779 1.00 0.00 C ATOM 0 H THR A 2 -0.806 -0.994 5.110 1.00 0.00 H new ATOM 0 HA THR A 2 -2.341 -1.436 2.657 1.00 0.00 H new ATOM 0 HB THR A 2 0.339 -0.591 2.182 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.770 1.222 4.063 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.709 1.510 1.478 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.619 0.096 0.896 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.219 1.029 2.287 1.00 0.00 H new ATOM 31 N CYS A 3 -1.112 -3.357 1.724 1.00 0.00 N ATOM 32 CA CYS A 3 -0.444 -4.522 1.160 1.00 0.00 C ATOM 33 C CYS A 3 -0.361 -4.374 -0.353 1.00 0.00 C ATOM 34 O CYS A 3 -1.382 -4.370 -1.044 1.00 0.00 O ATOM 35 CB CYS A 3 -1.185 -5.805 1.536 1.00 0.00 C ATOM 36 SG CYS A 3 -1.063 -6.244 3.302 1.00 0.00 S ATOM 0 H CYS A 3 -1.959 -3.083 1.227 1.00 0.00 H new ATOM 0 HA CYS A 3 0.564 -4.587 1.569 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.237 -5.695 1.272 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.791 -6.628 0.940 1.00 0.00 H new ATOM 41 N CYS A 4 0.850 -4.217 -0.862 1.00 0.00 N ATOM 42 CA CYS A 4 1.053 -3.927 -2.275 1.00 0.00 C ATOM 43 C CYS A 4 1.475 -5.183 -3.034 1.00 0.00 C ATOM 44 O CYS A 4 2.031 -6.110 -2.450 1.00 0.00 O ATOM 45 CB CYS A 4 2.107 -2.826 -2.431 1.00 0.00 C ATOM 46 SG CYS A 4 1.764 -1.327 -1.447 1.00 0.00 S ATOM 0 H CYS A 4 1.710 -4.285 -0.318 1.00 0.00 H new ATOM 0 HA CYS A 4 0.110 -3.581 -2.699 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.079 -3.224 -2.141 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.176 -2.550 -3.483 1.00 0.00 H new ATOM 51 N PRO A 5 1.168 -5.260 -4.338 1.00 0.00 N ATOM 52 CA PRO A 5 1.579 -6.372 -5.177 1.00 0.00 C ATOM 53 C PRO A 5 2.815 -6.071 -6.033 1.00 0.00 C ATOM 54 O PRO A 5 3.017 -6.708 -7.067 1.00 0.00 O ATOM 55 CB PRO A 5 0.356 -6.540 -6.066 1.00 0.00 C ATOM 56 CG PRO A 5 -0.173 -5.149 -6.258 1.00 0.00 C ATOM 57 CD PRO A 5 0.335 -4.313 -5.098 1.00 0.00 C ATOM 0 HA PRO A 5 1.868 -7.248 -4.596 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.620 -6.998 -7.019 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.388 -7.185 -5.598 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.166 -4.736 -7.208 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.263 -5.152 -6.283 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.913 -3.456 -5.443 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.484 -3.923 -4.494 1.00 0.00 H new ATOM 65 N SER A 6 3.648 -5.126 -5.598 1.00 0.00 N ATOM 66 CA SER A 6 4.797 -4.704 -6.385 1.00 0.00 C ATOM 67 C SER A 6 5.648 -3.729 -5.592 1.00 0.00 C ATOM 68 O SER A 6 5.142 -2.760 -5.020 1.00 0.00 O ATOM 69 CB SER A 6 4.345 -4.048 -7.692 1.00 0.00 C ATOM 70 OG SER A 6 5.447 -3.560 -8.442 1.00 0.00 O ATOM 0 H SER A 6 3.546 -4.641 -4.706 1.00 0.00 H new ATOM 0 HA SER A 6 5.390 -5.587 -6.622 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.790 -4.771 -8.289 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.663 -3.227 -7.471 1.00 0.00 H new ATOM 0 HG SER A 6 5.123 -3.149 -9.271 1.00 0.00 H new ATOM 76 N ILE A 7 6.944 -3.978 -5.593 1.00 0.00 N ATOM 77 CA ILE A 7 7.892 -3.145 -4.861 1.00 0.00 C ATOM 78 C ILE A 7 8.011 -1.776 -5.525 1.00 0.00 C ATOM 79 O ILE A 7 8.416 -0.795 -4.898 1.00 0.00 O ATOM 80 CB ILE A 7 9.281 -3.824 -4.753 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.138 -5.173 -4.049 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.274 -2.943 -3.997 1.00 0.00 C ATOM 83 CD1 ILE A 7 10.447 -5.920 -3.884 1.00 0.00 C ATOM 0 H ILE A 7 7.371 -4.756 -6.096 1.00 0.00 H new ATOM 0 HA ILE A 7 7.513 -3.014 -3.847 1.00 0.00 H new ATOM 0 HB ILE A 7 9.668 -3.974 -5.761 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.695 -5.014 -3.066 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.444 -5.795 -4.614 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.238 -3.448 -3.939 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.392 -1.995 -4.522 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.901 -2.756 -2.990 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.264 -6.867 -3.376 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.882 -6.112 -4.865 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.137 -5.319 -3.292 1.00 0.00 H new ATOM 95 N VAL A 8 7.616 -1.707 -6.788 1.00 0.00 N ATOM 96 CA VAL A 8 7.590 -0.438 -7.504 1.00 0.00 C ATOM 97 C VAL A 8 6.455 0.414 -6.960 1.00 0.00 C ATOM 98 O VAL A 8 6.599 1.618 -6.739 1.00 0.00 O ATOM 99 CB VAL A 8 7.399 -0.628 -9.023 1.00 0.00 C ATOM 100 CG1 VAL A 8 7.498 0.707 -9.744 1.00 0.00 C ATOM 101 CG2 VAL A 8 8.411 -1.618 -9.573 1.00 0.00 C ATOM 0 H VAL A 8 7.310 -2.510 -7.337 1.00 0.00 H new ATOM 0 HA VAL A 8 8.552 0.051 -7.351 1.00 0.00 H new ATOM 0 HB VAL A 8 6.403 -1.035 -9.196 1.00 0.00 H new ATOM 0 HG11 VAL A 8 7.361 0.553 -10.814 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.725 1.380 -9.372 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.479 1.146 -9.563 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.258 -1.737 -10.646 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.419 -1.247 -9.389 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.283 -2.581 -9.079 1.00 0.00 H new ATOM 111 N ALA A 9 5.328 -0.241 -6.731 1.00 0.00 N ATOM 112 CA ALA A 9 4.182 0.392 -6.109 1.00 0.00 C ATOM 113 C ALA A 9 4.514 0.761 -4.675 1.00 0.00 C ATOM 114 O ALA A 9 4.278 1.887 -4.245 1.00 0.00 O ATOM 115 CB ALA A 9 2.975 -0.529 -6.158 1.00 0.00 C ATOM 0 H ALA A 9 5.185 -1.222 -6.971 1.00 0.00 H new ATOM 0 HA ALA A 9 3.938 1.301 -6.659 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.123 -0.038 -5.687 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.733 -0.757 -7.196 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.201 -1.453 -5.626 1.00 0.00 H new ATOM 121 N ARG A 10 5.083 -0.201 -3.950 1.00 0.00 N ATOM 122 CA ARG A 10 5.547 0.002 -2.598 1.00 0.00 C ATOM 123 C ARG A 10 6.448 1.231 -2.503 1.00 0.00 C ATOM 124 O ARG A 10 6.338 2.019 -1.567 1.00 0.00 O ATOM 125 CB ARG A 10 6.303 -1.252 -2.161 1.00 0.00 C ATOM 126 CG ARG A 10 6.985 -1.120 -0.819 1.00 0.00 C ATOM 127 CD ARG A 10 5.977 -1.185 0.305 1.00 0.00 C ATOM 128 NE ARG A 10 5.596 -2.561 0.605 1.00 0.00 N ATOM 129 CZ ARG A 10 5.676 -3.124 1.806 1.00 0.00 C ATOM 130 NH1 ARG A 10 6.097 -2.428 2.855 1.00 0.00 N ATOM 131 NH2 ARG A 10 5.332 -4.395 1.947 1.00 0.00 N ATOM 0 H ARG A 10 5.232 -1.149 -4.297 1.00 0.00 H new ATOM 0 HA ARG A 10 4.695 0.177 -1.941 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.606 -2.089 -2.123 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.051 -1.494 -2.915 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.720 -1.916 -0.700 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.527 -0.175 -0.773 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.396 -0.720 1.197 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.090 -0.612 0.033 1.00 0.00 H new ATOM 0 HE ARG A 10 5.243 -3.132 -0.163 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.363 -1.450 2.744 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.154 -2.872 3.772 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.011 -4.929 1.140 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.388 -4.840 2.863 1.00 0.00 H new ATOM 145 N SER A 11 7.323 1.390 -3.487 1.00 0.00 N ATOM 146 CA SER A 11 8.263 2.499 -3.514 1.00 0.00 C ATOM 147 C SER A 11 7.542 3.845 -3.498 1.00 0.00 C ATOM 148 O SER A 11 7.789 4.677 -2.622 1.00 0.00 O ATOM 149 CB SER A 11 9.165 2.391 -4.745 1.00 0.00 C ATOM 150 OG SER A 11 10.110 3.443 -4.782 1.00 0.00 O ATOM 0 H SER A 11 7.400 0.758 -4.283 1.00 0.00 H new ATOM 0 HA SER A 11 8.876 2.443 -2.615 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.684 1.433 -4.735 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.556 2.414 -5.648 1.00 0.00 H new ATOM 0 HG SER A 11 10.674 3.348 -5.578 1.00 0.00 H new ATOM 156 N ASN A 12 6.635 4.061 -4.445 1.00 0.00 N ATOM 157 CA ASN A 12 5.938 5.334 -4.512 1.00 0.00 C ATOM 158 C ASN A 12 4.957 5.460 -3.352 1.00 0.00 C ATOM 159 O ASN A 12 4.649 6.562 -2.900 1.00 0.00 O ATOM 160 CB ASN A 12 5.233 5.539 -5.860 1.00 0.00 C ATOM 161 CG ASN A 12 4.043 4.627 -6.090 1.00 0.00 C ATOM 162 OD1 ASN A 12 2.941 4.895 -5.613 1.00 0.00 O ATOM 163 ND2 ASN A 12 4.237 3.578 -6.876 1.00 0.00 N ATOM 0 H ASN A 12 6.371 3.385 -5.162 1.00 0.00 H new ATOM 0 HA ASN A 12 6.684 6.124 -4.427 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.900 6.575 -5.928 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.955 5.383 -6.661 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.458 2.961 -7.104 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.166 3.388 -7.253 1.00 0.00 H new ATOM 170 N PHE A 13 4.488 4.323 -2.859 1.00 0.00 N ATOM 171 CA PHE A 13 3.649 4.295 -1.669 1.00 0.00 C ATOM 172 C PHE A 13 4.412 4.838 -0.459 1.00 0.00 C ATOM 173 O PHE A 13 3.920 5.723 0.248 1.00 0.00 O ATOM 174 CB PHE A 13 3.149 2.871 -1.396 1.00 0.00 C ATOM 175 CG PHE A 13 2.740 2.644 0.032 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.606 3.248 0.545 1.00 0.00 C ATOM 177 CD2 PHE A 13 3.514 1.852 0.867 1.00 0.00 C ATOM 178 CE1 PHE A 13 1.244 3.059 1.863 1.00 0.00 C ATOM 179 CE2 PHE A 13 3.158 1.663 2.188 1.00 0.00 C ATOM 180 CZ PHE A 13 2.025 2.270 2.687 1.00 0.00 C ATOM 0 H PHE A 13 4.674 3.406 -3.265 1.00 0.00 H new ATOM 0 HA PHE A 13 2.784 4.935 -1.844 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.300 2.661 -2.047 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.934 2.162 -1.658 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.998 3.873 -0.092 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.404 1.378 0.480 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.351 3.527 2.251 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.766 1.041 2.829 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.748 2.129 3.721 1.00 0.00 H new ATOM 190 N ASN A 14 5.616 4.315 -0.240 1.00 0.00 N ATOM 191 CA ASN A 14 6.466 4.758 0.864 1.00 0.00 C ATOM 192 C ASN A 14 6.681 6.265 0.806 1.00 0.00 C ATOM 193 O ASN A 14 6.573 6.957 1.816 1.00 0.00 O ATOM 194 CB ASN A 14 7.822 4.039 0.831 1.00 0.00 C ATOM 195 CG ASN A 14 7.735 2.567 1.207 1.00 0.00 C ATOM 196 OD1 ASN A 14 8.482 1.739 0.688 1.00 0.00 O ATOM 197 ND2 ASN A 14 6.853 2.236 2.137 1.00 0.00 N ATOM 0 H ASN A 14 6.027 3.580 -0.815 1.00 0.00 H new ATOM 0 HA ASN A 14 5.959 4.509 1.796 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.247 4.126 -0.169 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.508 4.541 1.514 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.777 1.267 2.446 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.250 2.950 2.545 1.00 0.00 H new ATOM 204 N VAL A 15 6.951 6.764 -0.394 1.00 0.00 N ATOM 205 CA VAL A 15 7.200 8.186 -0.606 1.00 0.00 C ATOM 206 C VAL A 15 5.936 9.019 -0.363 1.00 0.00 C ATOM 207 O VAL A 15 6.017 10.185 0.014 1.00 0.00 O ATOM 208 CB VAL A 15 7.713 8.449 -2.042 1.00 0.00 C ATOM 209 CG1 VAL A 15 7.991 9.929 -2.273 1.00 0.00 C ATOM 210 CG2 VAL A 15 8.957 7.625 -2.327 1.00 0.00 C ATOM 0 H VAL A 15 7.004 6.200 -1.242 1.00 0.00 H new ATOM 0 HA VAL A 15 7.963 8.486 0.112 1.00 0.00 H new ATOM 0 HB VAL A 15 6.927 8.145 -2.733 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.350 10.077 -3.292 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.074 10.499 -2.125 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.749 10.271 -1.568 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.301 7.825 -3.342 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.741 7.893 -1.619 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.723 6.565 -2.225 1.00 0.00 H new ATOM 220 N CYS A 16 4.770 8.410 -0.558 1.00 0.00 N ATOM 221 CA CYS A 16 3.510 9.122 -0.438 1.00 0.00 C ATOM 222 C CYS A 16 3.052 9.185 1.019 1.00 0.00 C ATOM 223 O CYS A 16 2.634 10.228 1.504 1.00 0.00 O ATOM 224 CB CYS A 16 2.457 8.439 -1.315 1.00 0.00 C ATOM 225 SG CYS A 16 0.776 9.105 -1.139 1.00 0.00 S ATOM 0 H CYS A 16 4.676 7.424 -0.800 1.00 0.00 H new ATOM 0 HA CYS A 16 3.647 10.148 -0.779 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.760 8.526 -2.358 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.439 7.376 -1.076 1.00 0.00 H new ATOM 230 N ARG A 17 3.173 8.076 1.731 1.00 0.00 N ATOM 231 CA ARG A 17 2.721 7.996 3.114 1.00 0.00 C ATOM 232 C ARG A 17 3.699 8.701 4.065 1.00 0.00 C ATOM 233 O ARG A 17 3.392 8.931 5.234 1.00 0.00 O ATOM 234 CB ARG A 17 2.549 6.525 3.506 1.00 0.00 C ATOM 235 CG ARG A 17 2.030 6.331 4.915 1.00 0.00 C ATOM 236 CD ARG A 17 1.813 4.866 5.240 1.00 0.00 C ATOM 237 NE ARG A 17 1.584 4.668 6.666 1.00 0.00 N ATOM 238 CZ ARG A 17 1.542 3.479 7.262 1.00 0.00 C ATOM 239 NH1 ARG A 17 1.549 2.360 6.543 1.00 0.00 N ATOM 240 NH2 ARG A 17 1.468 3.418 8.582 1.00 0.00 N ATOM 0 H ARG A 17 3.583 7.213 1.373 1.00 0.00 H new ATOM 0 HA ARG A 17 1.763 8.508 3.199 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.863 6.049 2.806 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.508 6.017 3.408 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.737 6.760 5.625 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.091 6.872 5.034 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.959 4.489 4.677 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.683 4.289 4.926 1.00 0.00 H new ATOM 0 HE ARG A 17 1.447 5.496 7.246 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.587 2.408 5.525 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.517 1.454 7.010 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.444 4.277 9.132 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.435 2.512 9.050 1.00 0.00 H new ATOM 254 N LEU A 18 4.867 9.059 3.552 1.00 0.00 N ATOM 255 CA LEU A 18 5.916 9.668 4.346 1.00 0.00 C ATOM 256 C LEU A 18 5.578 11.103 4.794 1.00 0.00 C ATOM 257 O LEU A 18 5.700 11.416 5.978 1.00 0.00 O ATOM 258 CB LEU A 18 7.210 9.645 3.541 1.00 0.00 C ATOM 259 CG LEU A 18 8.226 8.569 3.942 1.00 0.00 C ATOM 260 CD1 LEU A 18 9.457 8.649 3.055 1.00 0.00 C ATOM 261 CD2 LEU A 18 8.614 8.697 5.410 1.00 0.00 C ATOM 0 H LEU A 18 5.112 8.933 2.570 1.00 0.00 H new ATOM 0 HA LEU A 18 6.026 9.089 5.263 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.959 9.507 2.489 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.688 10.621 3.629 1.00 0.00 H new ATOM 0 HG LEU A 18 7.758 7.594 3.805 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.170 7.879 3.351 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.167 8.495 2.016 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.919 9.631 3.161 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.335 7.921 5.665 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.058 9.677 5.585 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.726 8.585 6.032 1.00 0.00 H new ATOM 273 N PRO A 19 5.168 12.006 3.872 1.00 0.00 N ATOM 274 CA PRO A 19 4.845 13.397 4.224 1.00 0.00 C ATOM 275 C PRO A 19 3.543 13.530 5.007 1.00 0.00 C ATOM 276 O PRO A 19 3.217 14.605 5.511 1.00 0.00 O ATOM 277 CB PRO A 19 4.720 14.097 2.870 1.00 0.00 C ATOM 278 CG PRO A 19 4.367 13.019 1.910 1.00 0.00 C ATOM 279 CD PRO A 19 5.020 11.767 2.424 1.00 0.00 C ATOM 0 HA PRO A 19 5.608 13.824 4.875 1.00 0.00 H new ATOM 0 HB2 PRO A 19 3.952 14.870 2.895 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.654 14.584 2.590 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.286 12.895 1.845 1.00 0.00 H new ATOM 0 HG3 PRO A 19 4.722 13.259 0.908 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.407 10.888 2.226 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.985 11.597 1.947 1.00 0.00 H new ATOM 287 N GLY A 20 2.803 12.437 5.105 1.00 0.00 N ATOM 288 CA GLY A 20 1.573 12.453 5.866 1.00 0.00 C ATOM 289 C GLY A 20 0.345 12.181 5.025 1.00 0.00 C ATOM 290 O GLY A 20 -0.771 12.494 5.437 1.00 0.00 O ATOM 0 H GLY A 20 3.031 11.542 4.673 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.635 11.707 6.658 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.466 13.424 6.350 1.00 0.00 H new ATOM 294 N THR A 21 0.534 11.596 3.855 1.00 0.00 N ATOM 295 CA THR A 21 -0.570 11.234 3.019 1.00 0.00 C ATOM 296 C THR A 21 -1.110 9.895 3.463 1.00 0.00 C ATOM 297 O THR A 21 -0.352 8.976 3.785 1.00 0.00 O ATOM 298 CB THR A 21 -0.153 11.130 1.550 1.00 0.00 C ATOM 299 OG1 THR A 21 0.757 12.195 1.225 1.00 0.00 O ATOM 300 CG2 THR A 21 -1.358 11.207 0.629 1.00 0.00 C ATOM 0 H THR A 21 1.451 11.366 3.471 1.00 0.00 H new ATOM 0 HA THR A 21 -1.330 12.010 3.110 1.00 0.00 H new ATOM 0 HB THR A 21 0.333 10.165 1.407 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.660 11.831 1.112 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.029 11.130 -0.407 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.041 10.388 0.855 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.870 12.158 0.778 1.00 0.00 H new ATOM 308 N PRO A 22 -2.420 9.784 3.511 1.00 0.00 N ATOM 309 CA PRO A 22 -3.082 8.558 3.883 1.00 0.00 C ATOM 310 C PRO A 22 -2.783 7.470 2.880 1.00 0.00 C ATOM 311 O PRO A 22 -2.937 7.669 1.673 1.00 0.00 O ATOM 312 CB PRO A 22 -4.570 8.919 3.879 1.00 0.00 C ATOM 313 CG PRO A 22 -4.669 10.156 3.055 1.00 0.00 C ATOM 314 CD PRO A 22 -3.349 10.856 3.188 1.00 0.00 C ATOM 0 HA PRO A 22 -2.753 8.176 4.850 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.169 8.114 3.454 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.937 9.090 4.891 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.877 9.914 2.013 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.483 10.791 3.404 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.070 11.363 2.264 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.375 11.613 3.972 1.00 0.00 H new ATOM 322 N GLU A 23 -2.291 6.353 3.388 1.00 0.00 N ATOM 323 CA GLU A 23 -2.123 5.133 2.600 1.00 0.00 C ATOM 324 C GLU A 23 -3.331 4.883 1.692 1.00 0.00 C ATOM 325 O GLU A 23 -3.197 4.245 0.662 1.00 0.00 O ATOM 326 CB GLU A 23 -1.897 3.925 3.517 1.00 0.00 C ATOM 327 CG GLU A 23 -3.017 3.680 4.515 1.00 0.00 C ATOM 328 CD GLU A 23 -2.889 2.339 5.211 1.00 0.00 C ATOM 329 OE1 GLU A 23 -1.754 1.851 5.365 1.00 0.00 O ATOM 330 OE2 GLU A 23 -3.926 1.756 5.595 1.00 0.00 O ATOM 0 H GLU A 23 -1.995 6.261 4.360 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.245 5.268 1.968 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.773 3.034 2.901 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.964 4.067 4.063 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.015 4.475 5.261 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.976 3.728 4.000 1.00 0.00 H new ATOM 337 N ALA A 24 -4.504 5.391 2.090 1.00 0.00 N ATOM 338 CA ALA A 24 -5.690 5.382 1.237 1.00 0.00 C ATOM 339 C ALA A 24 -5.376 5.962 -0.140 1.00 0.00 C ATOM 340 O ALA A 24 -5.593 5.308 -1.166 1.00 0.00 O ATOM 341 CB ALA A 24 -6.820 6.163 1.895 1.00 0.00 C ATOM 0 H ALA A 24 -4.653 5.816 3.005 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.007 4.347 1.106 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.697 6.148 1.248 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.068 5.707 2.853 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.505 7.194 2.055 1.00 0.00 H new ATOM 347 N LEU A 25 -4.828 7.173 -0.166 1.00 0.00 N ATOM 348 CA LEU A 25 -4.477 7.816 -1.420 1.00 0.00 C ATOM 349 C LEU A 25 -3.325 7.065 -2.083 1.00 0.00 C ATOM 350 O LEU A 25 -3.335 6.816 -3.291 1.00 0.00 O ATOM 351 CB LEU A 25 -4.086 9.274 -1.168 1.00 0.00 C ATOM 352 CG LEU A 25 -4.526 10.264 -2.248 1.00 0.00 C ATOM 353 CD1 LEU A 25 -4.308 11.695 -1.782 1.00 0.00 C ATOM 354 CD2 LEU A 25 -3.786 10.020 -3.558 1.00 0.00 C ATOM 0 H LEU A 25 -4.619 7.724 0.666 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.339 7.796 -2.086 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.512 9.588 -0.215 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.002 9.330 -1.066 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.590 10.109 -2.426 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.627 12.385 -2.564 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.890 11.876 -0.879 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.250 11.851 -1.569 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.121 10.740 -4.305 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.714 10.136 -3.398 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.993 9.009 -3.910 1.00 0.00 H new ATOM 366 N CYS A 26 -2.360 6.658 -1.272 1.00 0.00 N ATOM 367 CA CYS A 26 -1.150 6.018 -1.779 1.00 0.00 C ATOM 368 C CYS A 26 -1.384 4.530 -2.062 1.00 0.00 C ATOM 369 O CYS A 26 -0.446 3.778 -2.307 1.00 0.00 O ATOM 370 CB CYS A 26 -0.005 6.209 -0.782 1.00 0.00 C ATOM 371 SG CYS A 26 -0.095 7.785 0.127 1.00 0.00 S ATOM 0 H CYS A 26 -2.389 6.759 -0.257 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.879 6.491 -2.723 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.013 5.385 -0.068 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.944 6.159 -1.316 1.00 0.00 H new ATOM 376 N ALA A 27 -2.640 4.105 -1.993 1.00 0.00 N ATOM 377 CA ALA A 27 -3.013 2.750 -2.373 1.00 0.00 C ATOM 378 C ALA A 27 -3.810 2.766 -3.659 1.00 0.00 C ATOM 379 O ALA A 27 -3.509 2.059 -4.617 1.00 0.00 O ATOM 380 CB ALA A 27 -3.797 2.066 -1.262 1.00 0.00 C ATOM 0 H ALA A 27 -3.419 4.682 -1.676 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.100 2.178 -2.537 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.063 1.056 -1.573 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.186 2.019 -0.361 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.705 2.632 -1.056 1.00 0.00 H new ATOM 386 N THR A 28 -4.794 3.628 -3.661 1.00 0.00 N ATOM 387 CA THR A 28 -5.775 3.725 -4.738 1.00 0.00 C ATOM 388 C THR A 28 -5.143 4.154 -6.065 1.00 0.00 C ATOM 389 O THR A 28 -5.566 3.714 -7.136 1.00 0.00 O ATOM 390 CB THR A 28 -6.891 4.715 -4.350 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.429 4.354 -3.072 1.00 0.00 O ATOM 392 CG2 THR A 28 -8.009 4.721 -5.383 1.00 0.00 C ATOM 0 H THR A 28 -4.948 4.298 -2.907 1.00 0.00 H new ATOM 0 HA THR A 28 -6.195 2.729 -4.881 1.00 0.00 H new ATOM 0 HB THR A 28 -6.458 5.714 -4.307 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.833 4.676 -2.364 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.780 5.429 -5.080 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.607 5.015 -6.353 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.441 3.723 -5.457 1.00 0.00 H new ATOM 400 N TYR A 29 -4.115 4.986 -5.996 1.00 0.00 N ATOM 401 CA TYR A 29 -3.480 5.516 -7.197 1.00 0.00 C ATOM 402 C TYR A 29 -2.260 4.681 -7.536 1.00 0.00 C ATOM 403 O TYR A 29 -1.725 4.720 -8.644 1.00 0.00 O ATOM 404 CB TYR A 29 -3.074 6.967 -6.950 1.00 0.00 C ATOM 405 CG TYR A 29 -2.454 7.647 -8.144 1.00 0.00 C ATOM 406 CD1 TYR A 29 -3.048 7.572 -9.394 1.00 0.00 C ATOM 407 CD2 TYR A 29 -1.277 8.366 -8.018 1.00 0.00 C ATOM 408 CE1 TYR A 29 -2.486 8.200 -10.492 1.00 0.00 C ATOM 409 CE2 TYR A 29 -0.706 8.997 -9.105 1.00 0.00 C ATOM 410 CZ TYR A 29 -1.311 8.909 -10.339 1.00 0.00 C ATOM 411 OH TYR A 29 -0.739 9.537 -11.421 1.00 0.00 O ATOM 0 H TYR A 29 -3.701 5.310 -5.122 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.177 5.476 -8.034 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.954 7.531 -6.641 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.368 6.999 -6.121 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.965 7.014 -9.513 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.798 8.434 -7.053 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.962 8.136 -11.459 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.210 9.557 -8.988 1.00 0.00 H new ATOM 0 HH TYR A 29 0.082 9.991 -11.139 1.00 0.00 H new ATOM 421 N THR A 30 -1.863 3.910 -6.562 1.00 0.00 N ATOM 422 CA THR A 30 -0.632 3.157 -6.612 1.00 0.00 C ATOM 423 C THR A 30 -0.854 1.708 -7.070 1.00 0.00 C ATOM 424 O THR A 30 0.050 1.078 -7.625 1.00 0.00 O ATOM 425 CB THR A 30 0.006 3.201 -5.213 1.00 0.00 C ATOM 426 OG1 THR A 30 0.359 4.554 -4.899 1.00 0.00 O ATOM 427 CG2 THR A 30 1.227 2.318 -5.110 1.00 0.00 C ATOM 0 H THR A 30 -2.390 3.783 -5.698 1.00 0.00 H new ATOM 0 HA THR A 30 0.033 3.606 -7.350 1.00 0.00 H new ATOM 0 HB THR A 30 -0.727 2.822 -4.501 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.289 4.718 -5.159 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.640 2.384 -4.104 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.948 1.286 -5.320 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.975 2.646 -5.832 1.00 0.00 H new ATOM 435 N GLY A 31 -2.056 1.191 -6.845 1.00 0.00 N ATOM 436 CA GLY A 31 -2.350 -0.193 -7.191 1.00 0.00 C ATOM 437 C GLY A 31 -2.200 -1.102 -5.991 1.00 0.00 C ATOM 438 O GLY A 31 -2.267 -2.326 -6.099 1.00 0.00 O ATOM 0 H GLY A 31 -2.834 1.703 -6.429 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.366 -0.265 -7.580 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.680 -0.522 -7.985 1.00 0.00 H new ATOM 442 N CYS A 32 -1.989 -0.482 -4.847 1.00 0.00 N ATOM 443 CA CYS A 32 -1.834 -1.186 -3.587 1.00 0.00 C ATOM 444 C CYS A 32 -3.199 -1.279 -2.908 1.00 0.00 C ATOM 445 O CYS A 32 -4.092 -0.489 -3.214 1.00 0.00 O ATOM 446 CB CYS A 32 -0.833 -0.424 -2.713 1.00 0.00 C ATOM 447 SG CYS A 32 -0.258 -1.317 -1.239 1.00 0.00 S ATOM 0 H CYS A 32 -1.920 0.532 -4.764 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.454 -2.195 -3.748 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.033 -0.164 -3.322 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.291 0.512 -2.395 1.00 0.00 H new ATOM 452 N ILE A 33 -3.379 -2.233 -2.007 1.00 0.00 N ATOM 453 CA ILE A 33 -4.680 -2.407 -1.362 1.00 0.00 C ATOM 454 C ILE A 33 -4.590 -2.202 0.145 1.00 0.00 C ATOM 455 O ILE A 33 -3.508 -2.283 0.731 1.00 0.00 O ATOM 456 CB ILE A 33 -5.297 -3.796 -1.651 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.370 -4.914 -1.160 1.00 0.00 C ATOM 458 CG2 ILE A 33 -5.574 -3.938 -3.135 1.00 0.00 C ATOM 459 CD1 ILE A 33 -4.922 -6.313 -1.353 1.00 0.00 C ATOM 0 H ILE A 33 -2.658 -2.889 -1.707 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.331 -1.644 -1.790 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.239 -3.882 -1.110 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.417 -4.836 -1.684 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.164 -4.760 -0.101 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.008 -4.918 -3.332 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.271 -3.162 -3.451 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.642 -3.836 -3.691 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.204 -7.042 -0.979 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.859 -6.413 -0.805 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.101 -6.491 -2.413 1.00 0.00 H new ATOM 471 N ILE A 34 -5.739 -1.939 0.761 1.00 0.00 N ATOM 472 CA ILE A 34 -5.812 -1.710 2.195 1.00 0.00 C ATOM 473 C ILE A 34 -6.764 -2.700 2.847 1.00 0.00 C ATOM 474 O ILE A 34 -7.839 -2.982 2.321 1.00 0.00 O ATOM 475 CB ILE A 34 -6.285 -0.275 2.522 1.00 0.00 C ATOM 476 CG1 ILE A 34 -5.317 0.747 1.926 1.00 0.00 C ATOM 477 CG2 ILE A 34 -6.422 -0.071 4.033 1.00 0.00 C ATOM 478 CD1 ILE A 34 -5.737 2.177 2.161 1.00 0.00 C ATOM 0 H ILE A 34 -6.638 -1.880 0.282 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.805 -1.847 2.590 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.269 -0.129 2.076 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.327 0.592 2.355 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.231 0.573 0.853 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.756 0.947 4.234 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.151 -0.777 4.431 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.457 -0.237 4.512 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.006 2.849 1.712 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.714 2.348 1.708 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.795 2.368 3.233 1.00 0.00 H new ATOM 490 N ILE A 35 -6.359 -3.229 3.988 1.00 0.00 N ATOM 491 CA ILE A 35 -7.200 -4.127 4.759 1.00 0.00 C ATOM 492 C ILE A 35 -7.229 -3.668 6.212 1.00 0.00 C ATOM 493 O ILE A 35 -6.337 -2.935 6.651 1.00 0.00 O ATOM 494 CB ILE A 35 -6.736 -5.611 4.699 1.00 0.00 C ATOM 495 CG1 ILE A 35 -5.369 -5.819 5.378 1.00 0.00 C ATOM 496 CG2 ILE A 35 -6.704 -6.101 3.257 1.00 0.00 C ATOM 497 CD1 ILE A 35 -4.186 -5.299 4.592 1.00 0.00 C ATOM 0 H ILE A 35 -5.445 -3.050 4.404 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.194 -4.088 4.314 1.00 0.00 H new ATOM 0 HB ILE A 35 -7.463 -6.203 5.255 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.384 -5.329 6.352 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.227 -6.884 5.559 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.377 -7.141 3.233 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.701 -6.024 2.824 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.010 -5.489 2.680 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.268 -5.489 5.148 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.139 -5.806 3.628 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.298 -4.226 4.433 1.00 0.00 H new ATOM 509 N PRO A 36 -8.273 -4.054 6.959 1.00 0.00 N ATOM 510 CA PRO A 36 -8.373 -3.750 8.391 1.00 0.00 C ATOM 511 C PRO A 36 -7.372 -4.548 9.223 1.00 0.00 C ATOM 512 O PRO A 36 -6.933 -4.100 10.284 1.00 0.00 O ATOM 513 CB PRO A 36 -9.809 -4.155 8.741 1.00 0.00 C ATOM 514 CG PRO A 36 -10.183 -5.171 7.719 1.00 0.00 C ATOM 515 CD PRO A 36 -9.454 -4.784 6.463 1.00 0.00 C ATOM 0 HA PRO A 36 -8.149 -2.705 8.604 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.868 -4.568 9.748 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.480 -3.297 8.708 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.899 -6.172 8.042 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.261 -5.183 7.557 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.168 -5.659 5.879 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.071 -4.158 5.818 1.00 0.00 H new ATOM 523 N GLY A 37 -7.004 -5.724 8.734 1.00 0.00 N ATOM 524 CA GLY A 37 -6.080 -6.566 9.459 1.00 0.00 C ATOM 525 C GLY A 37 -4.659 -6.402 8.968 1.00 0.00 C ATOM 526 O GLY A 37 -4.229 -5.293 8.659 1.00 0.00 O ATOM 0 H GLY A 37 -7.330 -6.108 7.847 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.127 -6.325 10.521 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.381 -7.608 9.355 1.00 0.00 H new ATOM 530 N ALA A 38 -3.934 -7.506 8.891 1.00 0.00 N ATOM 531 CA ALA A 38 -2.551 -7.483 8.426 1.00 0.00 C ATOM 532 C ALA A 38 -2.155 -8.812 7.799 1.00 0.00 C ATOM 533 O ALA A 38 -0.977 -9.065 7.557 1.00 0.00 O ATOM 534 CB ALA A 38 -1.610 -7.144 9.574 1.00 0.00 C ATOM 0 H ALA A 38 -4.278 -8.432 9.144 1.00 0.00 H new ATOM 0 HA ALA A 38 -2.470 -6.711 7.661 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.582 -7.131 9.210 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.865 -6.164 9.976 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.708 -7.895 10.358 1.00 0.00 H new ATOM 540 N THR A 39 -3.140 -9.654 7.528 1.00 0.00 N ATOM 541 CA THR A 39 -2.880 -10.939 6.907 1.00 0.00 C ATOM 542 C THR A 39 -2.952 -10.809 5.390 1.00 0.00 C ATOM 543 O THR A 39 -4.034 -10.692 4.808 1.00 0.00 O ATOM 544 CB THR A 39 -3.886 -11.998 7.367 1.00 0.00 C ATOM 545 OG1 THR A 39 -4.186 -11.816 8.759 1.00 0.00 O ATOM 546 CG2 THR A 39 -3.341 -13.401 7.146 1.00 0.00 C ATOM 0 H THR A 39 -4.123 -9.470 7.728 1.00 0.00 H new ATOM 0 HA THR A 39 -1.881 -11.255 7.209 1.00 0.00 H new ATOM 0 HB THR A 39 -4.795 -11.881 6.776 1.00 0.00 H new ATOM 0 HG1 THR A 39 -4.831 -12.495 9.046 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.075 -14.134 7.481 1.00 0.00 H new ATOM 0 HG22 THR A 39 -3.138 -13.550 6.085 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.418 -13.526 7.713 1.00 0.00 H new ATOM 554 N CYS A 40 -1.799 -10.817 4.766 1.00 0.00 N ATOM 555 CA CYS A 40 -1.697 -10.661 3.324 1.00 0.00 C ATOM 556 C CYS A 40 -0.831 -11.763 2.715 1.00 0.00 C ATOM 557 O CYS A 40 0.262 -12.047 3.203 1.00 0.00 O ATOM 558 CB CYS A 40 -1.127 -9.279 2.989 1.00 0.00 C ATOM 559 SG CYS A 40 -2.220 -7.903 3.478 1.00 0.00 S ATOM 0 H CYS A 40 -0.902 -10.931 5.238 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.695 -10.746 2.894 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.164 -9.162 3.486 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.941 -9.222 1.916 1.00 0.00 H new ATOM 564 N PRO A 41 -1.321 -12.407 1.639 1.00 0.00 N ATOM 565 CA PRO A 41 -0.598 -13.492 0.968 1.00 0.00 C ATOM 566 C PRO A 41 0.643 -12.996 0.224 1.00 0.00 C ATOM 567 O PRO A 41 0.890 -11.790 0.136 1.00 0.00 O ATOM 568 CB PRO A 41 -1.625 -14.047 -0.020 1.00 0.00 C ATOM 569 CG PRO A 41 -2.539 -12.904 -0.291 1.00 0.00 C ATOM 570 CD PRO A 41 -2.620 -12.132 0.995 1.00 0.00 C ATOM 0 HA PRO A 41 -0.226 -14.230 1.678 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.146 -14.398 -0.934 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.164 -14.895 0.403 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.156 -12.280 -1.098 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.524 -13.255 -0.599 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.763 -11.066 0.816 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.454 -12.466 1.613 1.00 0.00 H new ATOM 578 N GLY A 42 1.397 -13.932 -0.343 1.00 0.00 N ATOM 579 CA GLY A 42 2.649 -13.600 -1.000 1.00 0.00 C ATOM 580 C GLY A 42 2.472 -12.884 -2.329 1.00 0.00 C ATOM 581 O GLY A 42 3.452 -12.595 -3.016 1.00 0.00 O ATOM 0 H GLY A 42 1.161 -14.924 -0.359 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.242 -12.972 -0.335 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.217 -14.516 -1.164 1.00 0.00 H new ATOM 585 N ASP A 43 1.229 -12.596 -2.694 1.00 0.00 N ATOM 586 CA ASP A 43 0.941 -11.868 -3.919 1.00 0.00 C ATOM 587 C ASP A 43 0.815 -10.398 -3.586 1.00 0.00 C ATOM 588 O ASP A 43 0.988 -9.523 -4.434 1.00 0.00 O ATOM 589 CB ASP A 43 -0.361 -12.368 -4.551 1.00 0.00 C ATOM 590 CG ASP A 43 -0.364 -13.863 -4.786 1.00 0.00 C ATOM 591 OD1 ASP A 43 0.098 -14.300 -5.859 1.00 0.00 O ATOM 592 OD2 ASP A 43 -0.827 -14.602 -3.890 1.00 0.00 O ATOM 0 H ASP A 43 0.403 -12.857 -2.156 1.00 0.00 H new ATOM 0 HA ASP A 43 1.749 -12.027 -4.633 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -1.198 -12.105 -3.904 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -0.519 -11.856 -5.500 1.00 0.00 H new ATOM 597 N TYR A 44 0.522 -10.150 -2.318 1.00 0.00 N ATOM 598 CA TYR A 44 0.286 -8.811 -1.817 1.00 0.00 C ATOM 599 C TYR A 44 1.279 -8.497 -0.708 1.00 0.00 C ATOM 600 O TYR A 44 1.052 -7.615 0.118 1.00 0.00 O ATOM 601 CB TYR A 44 -1.138 -8.704 -1.274 1.00 0.00 C ATOM 602 CG TYR A 44 -2.214 -9.127 -2.252 1.00 0.00 C ATOM 603 CD1 TYR A 44 -2.096 -8.872 -3.610 1.00 0.00 C ATOM 604 CD2 TYR A 44 -3.353 -9.780 -1.805 1.00 0.00 C ATOM 605 CE1 TYR A 44 -3.086 -9.252 -4.500 1.00 0.00 C ATOM 606 CE2 TYR A 44 -4.350 -10.158 -2.684 1.00 0.00 C ATOM 607 CZ TYR A 44 -4.210 -9.895 -4.030 1.00 0.00 C ATOM 608 OH TYR A 44 -5.204 -10.270 -4.906 1.00 0.00 O ATOM 0 H TYR A 44 0.442 -10.877 -1.607 1.00 0.00 H new ATOM 0 HA TYR A 44 0.414 -8.097 -2.631 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.219 -9.317 -0.376 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.323 -7.673 -0.973 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.216 -8.368 -3.980 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.463 -9.997 -0.753 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.978 -9.046 -5.555 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -5.235 -10.657 -2.318 1.00 0.00 H new ATOM 0 HH TYR A 44 -5.925 -10.713 -4.412 1.00 0.00 H new ATOM 618 N ALA A 45 2.375 -9.236 -0.694 1.00 0.00 N ATOM 619 CA ALA A 45 3.404 -9.058 0.318 1.00 0.00 C ATOM 620 C ALA A 45 4.557 -8.223 -0.217 1.00 0.00 C ATOM 621 O ALA A 45 5.639 -8.186 0.371 1.00 0.00 O ATOM 622 CB ALA A 45 3.901 -10.414 0.800 1.00 0.00 C ATOM 0 H ALA A 45 2.576 -9.968 -1.375 1.00 0.00 H new ATOM 0 HA ALA A 45 2.969 -8.522 1.162 1.00 0.00 H new ATOM 0 HB1 ALA A 45 4.671 -10.271 1.558 1.00 0.00 H new ATOM 0 HB2 ALA A 45 3.070 -10.975 1.229 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.318 -10.969 -0.041 1.00 0.00 H new ATOM 628 N ASN A 46 4.311 -7.536 -1.318 1.00 0.00 N ATOM 629 CA ASN A 46 5.330 -6.718 -1.954 1.00 0.00 C ATOM 630 C ASN A 46 4.936 -5.253 -1.864 1.00 0.00 C ATOM 631 O ASN A 46 4.570 -4.666 -2.901 1.00 0.00 O ATOM 632 CB ASN A 46 5.512 -7.118 -3.425 1.00 0.00 C ATOM 633 CG ASN A 46 5.989 -8.547 -3.603 1.00 0.00 C ATOM 634 OD1 ASN A 46 6.729 -9.084 -2.781 1.00 0.00 O ATOM 635 ND2 ASN A 46 5.567 -9.175 -4.691 1.00 0.00 N ATOM 636 OXT ASN A 46 4.951 -4.706 -0.746 1.00 0.00 O ATOM 0 H ASN A 46 3.409 -7.528 -1.793 1.00 0.00 H new ATOM 0 HA ASN A 46 6.276 -6.876 -1.436 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.565 -6.990 -3.949 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.228 -6.442 -3.892 1.00 0.00 H new ATOM 0 HD21 ASN A 46 5.856 -10.137 -4.869 1.00 0.00 H new ATOM 0 HD22 ASN A 46 4.953 -8.696 -5.350 1.00 0.00 H new TER 643 ASN A 46