USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=10 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= 0.423 K(o=-2,f=-3.9!) USER MOD Set 1.2: A 30 THR OG1 : rot -43:sc= -2.47! USER MOD Single : A 2 THR OG1 : rot -174:sc= 1.12 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0218 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.0392 X(o=0.039,f=-0.068) USER MOD Single : A 21 THR OG1 : rot 118:sc= 1.03 USER MOD Single : A 28 THR OG1 : rot 99:sc= 0.0418 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 -82:sc= 0.00158 USER MOD Single : A 46 ASN :FLIP amide:sc= -0.1 F(o=-1.1,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.258 -3.173 2.741 1.00 0.00 N ATOM 2 C THR A 1 -5.857 -3.319 2.145 1.00 0.00 C ATOM 3 O THR A 1 -5.999 -3.862 1.068 1.00 0.00 O ATOM 4 CB THR A 1 -6.963 -4.936 3.723 1.00 0.00 C ATOM 5 OG1 THR A 1 -7.657 -5.004 4.961 1.00 0.00 O ATOM 6 CG2 THR A 1 -5.547 -5.488 3.901 1.00 0.00 C ATOM 16 N THR A 2 -4.814 -2.577 2.396 1.00 0.00 N ATOM 17 CA THR A 2 -3.769 -2.383 1.351 1.00 0.00 C ATOM 18 C THR A 2 -2.846 -3.604 1.297 1.00 0.00 C ATOM 19 O THR A 2 -2.893 -4.466 2.152 1.00 0.00 O ATOM 20 CB THR A 2 -2.994 -1.140 1.792 1.00 0.00 C ATOM 21 OG1 THR A 2 -3.902 -0.061 1.975 1.00 0.00 O ATOM 22 CG2 THR A 2 -1.967 -0.768 0.719 1.00 0.00 C ATOM 0 H THR A 2 -4.640 -2.097 3.279 1.00 0.00 H new ATOM 0 HA THR A 2 -4.195 -2.263 0.355 1.00 0.00 H new ATOM 0 HB THR A 2 -2.477 -1.346 2.729 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.401 0.760 2.162 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.416 0.118 1.035 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.273 -1.596 0.577 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.481 -0.560 -0.220 1.00 0.00 H new ATOM 30 N CYS A 3 -2.011 -3.687 0.298 1.00 0.00 N ATOM 31 CA CYS A 3 -1.093 -4.856 0.194 1.00 0.00 C ATOM 32 C CYS A 3 0.232 -4.446 -0.455 1.00 0.00 C ATOM 33 O CYS A 3 0.260 -3.849 -1.513 1.00 0.00 O ATOM 34 CB CYS A 3 -1.832 -5.859 -0.690 1.00 0.00 C ATOM 35 SG CYS A 3 -3.335 -6.414 0.151 1.00 0.00 S ATOM 0 H CYS A 3 -1.925 -2.998 -0.449 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.847 -5.271 1.172 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.086 -5.400 -1.645 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.188 -6.711 -0.907 1.00 0.00 H new ATOM 40 N CYS A 4 1.331 -4.767 0.172 1.00 0.00 N ATOM 41 CA CYS A 4 2.657 -4.405 -0.403 1.00 0.00 C ATOM 42 C CYS A 4 3.541 -5.652 -0.502 1.00 0.00 C ATOM 43 O CYS A 4 3.518 -6.501 0.367 1.00 0.00 O ATOM 44 CB CYS A 4 3.242 -3.394 0.581 1.00 0.00 C ATOM 45 SG CYS A 4 2.310 -1.845 0.465 1.00 0.00 S ATOM 0 H CYS A 4 1.367 -5.266 1.061 1.00 0.00 H new ATOM 0 HA CYS A 4 2.584 -3.993 -1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.194 -3.787 1.597 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.294 -3.217 0.357 1.00 0.00 H new ATOM 50 N PRO A 5 4.282 -5.725 -1.574 1.00 0.00 N ATOM 51 CA PRO A 5 5.173 -6.890 -1.811 1.00 0.00 C ATOM 52 C PRO A 5 6.382 -6.873 -0.869 1.00 0.00 C ATOM 53 O PRO A 5 7.155 -7.808 -0.834 1.00 0.00 O ATOM 54 CB PRO A 5 5.617 -6.710 -3.259 1.00 0.00 C ATOM 55 CG PRO A 5 5.484 -5.244 -3.525 1.00 0.00 C ATOM 56 CD PRO A 5 4.360 -4.740 -2.658 1.00 0.00 C ATOM 0 HA PRO A 5 4.673 -7.841 -1.628 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.644 -7.045 -3.401 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.994 -7.292 -3.938 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.413 -4.724 -3.293 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.271 -5.061 -4.578 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.568 -3.741 -2.276 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.423 -4.681 -3.212 1.00 0.00 H new ATOM 64 N SER A 6 6.557 -5.827 -0.107 1.00 0.00 N ATOM 65 CA SER A 6 7.728 -5.781 0.816 1.00 0.00 C ATOM 66 C SER A 6 7.783 -4.437 1.540 1.00 0.00 C ATOM 67 O SER A 6 7.181 -3.468 1.119 1.00 0.00 O ATOM 68 CB SER A 6 8.950 -5.942 -0.086 1.00 0.00 C ATOM 69 OG SER A 6 8.822 -5.080 -1.208 1.00 0.00 O ATOM 0 H SER A 6 5.947 -5.010 -0.083 1.00 0.00 H new ATOM 0 HA SER A 6 7.675 -6.555 1.582 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.859 -5.705 0.467 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.039 -6.977 -0.416 1.00 0.00 H new ATOM 0 HG SER A 6 9.605 -5.180 -1.788 1.00 0.00 H new ATOM 75 N ILE A 7 8.508 -4.366 2.620 1.00 0.00 N ATOM 76 CA ILE A 7 8.607 -3.080 3.361 1.00 0.00 C ATOM 77 C ILE A 7 8.858 -1.940 2.372 1.00 0.00 C ATOM 78 O ILE A 7 8.456 -0.815 2.588 1.00 0.00 O ATOM 79 CB ILE A 7 9.798 -3.256 4.301 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.438 -4.273 5.386 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.139 -1.914 4.953 1.00 0.00 C ATOM 82 CD1 ILE A 7 10.587 -4.375 6.391 1.00 0.00 C ATOM 0 H ILE A 7 9.035 -5.142 3.021 1.00 0.00 H new ATOM 0 HA ILE A 7 7.697 -2.837 3.910 1.00 0.00 H new ATOM 0 HB ILE A 7 10.659 -3.612 3.736 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.522 -3.970 5.894 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.246 -5.247 4.937 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.989 -2.041 5.624 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.392 -1.188 4.180 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.280 -1.556 5.520 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.331 -5.099 7.164 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.492 -4.698 5.877 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.757 -3.401 6.849 1.00 0.00 H new ATOM 94 N VAL A 8 9.514 -2.229 1.280 1.00 0.00 N ATOM 95 CA VAL A 8 9.783 -1.168 0.270 1.00 0.00 C ATOM 96 C VAL A 8 8.478 -0.461 -0.096 1.00 0.00 C ATOM 97 O VAL A 8 8.313 0.720 0.142 1.00 0.00 O ATOM 98 CB VAL A 8 10.355 -1.908 -0.939 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.526 -0.931 -2.103 1.00 0.00 C ATOM 100 CG2 VAL A 8 11.715 -2.507 -0.573 1.00 0.00 C ATOM 0 H VAL A 8 9.875 -3.154 1.045 1.00 0.00 H new ATOM 0 HA VAL A 8 10.469 -0.405 0.636 1.00 0.00 H new ATOM 0 HB VAL A 8 9.672 -2.706 -1.232 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.934 -1.459 -2.965 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.558 -0.504 -2.364 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.208 -0.133 -1.811 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.124 -3.035 -1.435 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.397 -1.709 -0.279 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.594 -3.204 0.256 1.00 0.00 H new ATOM 110 N ALA A 9 7.542 -1.176 -0.658 1.00 0.00 N ATOM 111 CA ALA A 9 6.243 -0.539 -1.018 1.00 0.00 C ATOM 112 C ALA A 9 5.507 -0.141 0.263 1.00 0.00 C ATOM 113 O ALA A 9 5.117 0.995 0.446 1.00 0.00 O ATOM 114 CB ALA A 9 5.466 -1.617 -1.776 1.00 0.00 C ATOM 0 H ALA A 9 7.619 -2.168 -0.883 1.00 0.00 H new ATOM 0 HA ALA A 9 6.364 0.361 -1.620 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.495 -1.223 -2.076 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.026 -1.914 -2.663 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.322 -2.484 -1.131 1.00 0.00 H new ATOM 120 N ARG A 10 5.332 -1.075 1.158 1.00 0.00 N ATOM 121 CA ARG A 10 4.642 -0.774 2.442 1.00 0.00 C ATOM 122 C ARG A 10 5.143 0.555 3.016 1.00 0.00 C ATOM 123 O ARG A 10 4.406 1.288 3.645 1.00 0.00 O ATOM 124 CB ARG A 10 5.024 -1.940 3.354 1.00 0.00 C ATOM 125 CG ARG A 10 4.057 -2.005 4.533 1.00 0.00 C ATOM 126 CD ARG A 10 2.690 -2.467 4.033 1.00 0.00 C ATOM 127 NE ARG A 10 2.498 -3.815 4.632 1.00 0.00 N ATOM 128 CZ ARG A 10 1.367 -4.117 5.210 1.00 0.00 C ATOM 129 NH1 ARG A 10 0.724 -3.213 5.898 1.00 0.00 N ATOM 130 NH2 ARG A 10 0.879 -5.323 5.102 1.00 0.00 N ATOM 0 H ARG A 10 5.641 -2.041 1.052 1.00 0.00 H new ATOM 0 HA ARG A 10 3.563 -0.673 2.329 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.996 -2.876 2.796 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.045 -1.814 3.714 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.433 -2.693 5.290 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.974 -1.026 5.005 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.903 -1.781 4.345 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.662 -2.511 2.944 1.00 0.00 H new ATOM 0 HE ARG A 10 3.250 -4.503 4.591 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.105 -2.271 5.984 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.160 -3.449 6.350 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.381 -6.030 4.566 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.005 -5.558 5.554 1.00 0.00 H new ATOM 144 N SER A 11 6.391 0.869 2.804 1.00 0.00 N ATOM 145 CA SER A 11 6.938 2.149 3.336 1.00 0.00 C ATOM 146 C SER A 11 6.358 3.337 2.563 1.00 0.00 C ATOM 147 O SER A 11 5.877 4.291 3.143 1.00 0.00 O ATOM 148 CB SER A 11 8.447 2.052 3.122 1.00 0.00 C ATOM 149 OG SER A 11 9.055 3.280 3.500 1.00 0.00 O ATOM 0 H SER A 11 7.056 0.295 2.286 1.00 0.00 H new ATOM 0 HA SER A 11 6.684 2.303 4.385 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.858 1.233 3.712 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.664 1.832 2.077 1.00 0.00 H new ATOM 0 HG SER A 11 10.024 3.220 3.365 1.00 0.00 H new ATOM 155 N ASN A 12 6.394 3.288 1.260 1.00 0.00 N ATOM 156 CA ASN A 12 5.841 4.417 0.457 1.00 0.00 C ATOM 157 C ASN A 12 4.334 4.542 0.701 1.00 0.00 C ATOM 158 O ASN A 12 3.847 5.578 1.107 1.00 0.00 O ATOM 159 CB ASN A 12 6.114 4.046 -1.000 1.00 0.00 C ATOM 160 CG ASN A 12 7.547 3.530 -1.141 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.400 3.837 -0.331 1.00 0.00 O ATOM 162 ND2 ASN A 12 7.851 2.752 -2.144 1.00 0.00 N ATOM 0 H ASN A 12 6.782 2.517 0.716 1.00 0.00 H new ATOM 0 HA ASN A 12 6.293 5.372 0.723 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.409 3.283 -1.329 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.966 4.915 -1.641 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.804 2.402 -2.248 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.136 2.494 -2.824 1.00 0.00 H new ATOM 169 N PHE A 13 3.599 3.491 0.458 1.00 0.00 N ATOM 170 CA PHE A 13 2.125 3.537 0.676 1.00 0.00 C ATOM 171 C PHE A 13 1.815 4.297 1.971 1.00 0.00 C ATOM 172 O PHE A 13 0.903 5.098 2.033 1.00 0.00 O ATOM 173 CB PHE A 13 1.705 2.065 0.783 1.00 0.00 C ATOM 174 CG PHE A 13 0.427 1.940 1.582 1.00 0.00 C ATOM 175 CD1 PHE A 13 -0.650 2.794 1.316 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.322 0.973 2.590 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.831 2.680 2.057 1.00 0.00 C ATOM 178 CE2 PHE A 13 -0.860 0.860 3.331 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.937 1.714 3.066 1.00 0.00 C ATOM 0 H PHE A 13 3.957 2.599 0.117 1.00 0.00 H new ATOM 0 HA PHE A 13 1.591 4.051 -0.123 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.561 1.648 -0.214 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.497 1.487 1.259 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.569 3.540 0.539 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.153 0.315 2.795 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.662 3.338 1.851 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.941 0.114 4.107 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.849 1.628 3.639 1.00 0.00 H new ATOM 189 N ASN A 14 2.573 4.054 3.001 1.00 0.00 N ATOM 190 CA ASN A 14 2.329 4.764 4.290 1.00 0.00 C ATOM 191 C ASN A 14 3.014 6.134 4.269 1.00 0.00 C ATOM 192 O ASN A 14 2.623 7.047 4.968 1.00 0.00 O ATOM 193 CB ASN A 14 2.947 3.867 5.362 1.00 0.00 C ATOM 194 CG ASN A 14 1.876 2.922 5.913 1.00 0.00 C ATOM 195 OD1 ASN A 14 0.880 3.363 6.451 1.00 0.00 O ATOM 196 ND2 ASN A 14 2.038 1.633 5.799 1.00 0.00 N ATOM 0 H ASN A 14 3.351 3.395 3.009 1.00 0.00 H new ATOM 0 HA ASN A 14 1.269 4.940 4.474 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.772 3.293 4.940 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.360 4.475 6.167 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.329 0.996 6.161 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.874 1.262 5.347 1.00 0.00 H new ATOM 203 N VAL A 15 4.032 6.283 3.466 1.00 0.00 N ATOM 204 CA VAL A 15 4.741 7.592 3.393 1.00 0.00 C ATOM 205 C VAL A 15 3.862 8.620 2.665 1.00 0.00 C ATOM 206 O VAL A 15 3.914 9.803 2.938 1.00 0.00 O ATOM 207 CB VAL A 15 6.040 7.279 2.620 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.165 8.146 1.360 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.239 7.544 3.533 1.00 0.00 C ATOM 0 H VAL A 15 4.404 5.554 2.857 1.00 0.00 H new ATOM 0 HA VAL A 15 4.959 8.026 4.369 1.00 0.00 H new ATOM 0 HB VAL A 15 6.014 6.233 2.313 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.091 7.900 0.839 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.317 7.956 0.702 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.176 9.199 1.642 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.161 7.325 2.995 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.238 8.590 3.841 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.173 6.906 4.414 1.00 0.00 H new ATOM 219 N CYS A 16 3.062 8.172 1.737 1.00 0.00 N ATOM 220 CA CYS A 16 2.184 9.109 0.982 1.00 0.00 C ATOM 221 C CYS A 16 0.864 9.320 1.740 1.00 0.00 C ATOM 222 O CYS A 16 0.227 10.347 1.619 1.00 0.00 O ATOM 223 CB CYS A 16 1.971 8.401 -0.367 1.00 0.00 C ATOM 224 SG CYS A 16 0.318 8.738 -1.025 1.00 0.00 S ATOM 0 H CYS A 16 2.979 7.192 1.468 1.00 0.00 H new ATOM 0 HA CYS A 16 2.610 10.104 0.853 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.725 8.735 -1.080 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.104 7.326 -0.242 1.00 0.00 H new ATOM 229 N ARG A 17 0.456 8.359 2.519 1.00 0.00 N ATOM 230 CA ARG A 17 -0.810 8.497 3.289 1.00 0.00 C ATOM 231 C ARG A 17 -0.533 9.203 4.617 1.00 0.00 C ATOM 232 O ARG A 17 -1.428 9.461 5.397 1.00 0.00 O ATOM 233 CB ARG A 17 -1.275 7.060 3.527 1.00 0.00 C ATOM 234 CG ARG A 17 -2.760 6.942 3.190 1.00 0.00 C ATOM 235 CD ARG A 17 -3.584 7.604 4.293 1.00 0.00 C ATOM 236 NE ARG A 17 -4.903 6.915 4.250 1.00 0.00 N ATOM 237 CZ ARG A 17 -5.818 7.203 5.134 1.00 0.00 C ATOM 238 NH1 ARG A 17 -5.525 7.183 6.405 1.00 0.00 N ATOM 239 NH2 ARG A 17 -7.025 7.509 4.746 1.00 0.00 N ATOM 0 H ARG A 17 0.949 7.477 2.656 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.562 9.087 2.765 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.696 6.372 2.911 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -1.104 6.779 4.566 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.966 7.418 2.231 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.040 5.893 3.091 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.108 7.486 5.267 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.691 8.674 4.118 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.091 6.218 3.530 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.581 6.942 6.707 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.240 7.408 7.097 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.253 7.523 3.752 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.741 7.734 5.437 1.00 0.00 H new ATOM 253 N LEU A 18 0.706 9.519 4.877 1.00 0.00 N ATOM 254 CA LEU A 18 1.060 10.205 6.140 1.00 0.00 C ATOM 255 C LEU A 18 0.696 11.696 6.071 1.00 0.00 C ATOM 256 O LEU A 18 0.135 12.232 7.005 1.00 0.00 O ATOM 257 CB LEU A 18 2.568 10.019 6.249 1.00 0.00 C ATOM 258 CG LEU A 18 2.889 9.174 7.480 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.402 8.979 7.588 1.00 0.00 C ATOM 260 CD2 LEU A 18 2.376 9.884 8.735 1.00 0.00 C ATOM 0 H LEU A 18 1.493 9.327 4.258 1.00 0.00 H new ATOM 0 HA LEU A 18 0.525 9.804 7.001 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.951 9.533 5.351 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.060 10.989 6.322 1.00 0.00 H new ATOM 0 HG LEU A 18 2.404 8.202 7.388 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.629 8.376 8.467 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.768 8.472 6.695 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.888 9.950 7.679 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.605 9.281 9.614 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.860 10.857 8.826 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.297 10.021 8.660 1.00 0.00 H new ATOM 272 N PRO A 19 1.030 12.325 4.968 1.00 0.00 N ATOM 273 CA PRO A 19 0.726 13.766 4.808 1.00 0.00 C ATOM 274 C PRO A 19 -0.773 13.988 4.613 1.00 0.00 C ATOM 275 O PRO A 19 -1.482 14.313 5.543 1.00 0.00 O ATOM 276 CB PRO A 19 1.521 14.171 3.568 1.00 0.00 C ATOM 277 CG PRO A 19 1.708 12.907 2.795 1.00 0.00 C ATOM 278 CD PRO A 19 1.708 11.773 3.787 1.00 0.00 C ATOM 0 HA PRO A 19 0.995 14.358 5.683 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.984 14.916 2.981 1.00 0.00 H new ATOM 0 HB3 PRO A 19 2.480 14.611 3.841 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.908 12.780 2.066 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.645 12.931 2.239 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.181 10.902 3.396 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.722 11.452 4.024 1.00 0.00 H new ATOM 286 N GLY A 20 -1.267 13.821 3.420 1.00 0.00 N ATOM 287 CA GLY A 20 -2.722 14.034 3.196 1.00 0.00 C ATOM 288 C GLY A 20 -3.182 13.247 1.972 1.00 0.00 C ATOM 289 O GLY A 20 -4.119 13.630 1.299 1.00 0.00 O ATOM 0 H GLY A 20 -0.731 13.548 2.596 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.284 13.717 4.075 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.925 15.095 3.054 1.00 0.00 H new ATOM 293 N THR A 21 -2.546 12.148 1.672 1.00 0.00 N ATOM 294 CA THR A 21 -2.970 11.363 0.502 1.00 0.00 C ATOM 295 C THR A 21 -3.804 10.171 0.937 1.00 0.00 C ATOM 296 O THR A 21 -3.520 9.525 1.926 1.00 0.00 O ATOM 297 CB THR A 21 -1.699 10.841 -0.149 1.00 0.00 C ATOM 298 OG1 THR A 21 -0.672 11.819 -0.059 1.00 0.00 O ATOM 299 CG2 THR A 21 -1.992 10.516 -1.616 1.00 0.00 C ATOM 0 H THR A 21 -1.754 11.769 2.191 1.00 0.00 H new ATOM 0 HA THR A 21 -3.564 11.978 -0.174 1.00 0.00 H new ATOM 0 HB THR A 21 -1.364 9.940 0.364 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.074 11.463 0.468 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.087 10.141 -2.093 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.773 9.758 -1.672 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.325 11.418 -2.129 1.00 0.00 H new ATOM 307 N PRO A 22 -4.778 9.900 0.142 1.00 0.00 N ATOM 308 CA PRO A 22 -5.651 8.749 0.379 1.00 0.00 C ATOM 309 C PRO A 22 -4.896 7.482 0.000 1.00 0.00 C ATOM 310 O PRO A 22 -4.375 7.362 -1.091 1.00 0.00 O ATOM 311 CB PRO A 22 -6.828 8.989 -0.558 1.00 0.00 C ATOM 312 CG PRO A 22 -6.286 9.865 -1.644 1.00 0.00 C ATOM 313 CD PRO A 22 -5.148 10.651 -1.044 1.00 0.00 C ATOM 0 HA PRO A 22 -5.973 8.636 1.414 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.209 8.051 -0.961 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.655 9.472 -0.037 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.940 9.266 -2.487 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.059 10.533 -2.024 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.312 10.734 -1.739 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.455 11.666 -0.792 1.00 0.00 H new ATOM 321 N GLU A 23 -4.824 6.554 0.904 1.00 0.00 N ATOM 322 CA GLU A 23 -4.104 5.269 0.643 1.00 0.00 C ATOM 323 C GLU A 23 -4.244 4.832 -0.823 1.00 0.00 C ATOM 324 O GLU A 23 -3.391 4.150 -1.356 1.00 0.00 O ATOM 325 CB GLU A 23 -4.776 4.248 1.566 1.00 0.00 C ATOM 326 CG GLU A 23 -6.299 4.402 1.495 1.00 0.00 C ATOM 327 CD GLU A 23 -6.912 3.152 0.860 1.00 0.00 C ATOM 328 OE1 GLU A 23 -7.655 3.303 -0.096 1.00 0.00 O ATOM 329 OE2 GLU A 23 -6.630 2.068 1.341 1.00 0.00 O ATOM 0 H GLU A 23 -5.239 6.626 1.833 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.035 5.366 0.830 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.490 3.238 1.274 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.435 4.392 2.591 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.707 4.551 2.495 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.559 5.284 0.910 1.00 0.00 H new ATOM 336 N ALA A 24 -5.302 5.220 -1.483 1.00 0.00 N ATOM 337 CA ALA A 24 -5.474 4.824 -2.909 1.00 0.00 C ATOM 338 C ALA A 24 -4.303 5.350 -3.741 1.00 0.00 C ATOM 339 O ALA A 24 -3.702 4.629 -4.513 1.00 0.00 O ATOM 340 CB ALA A 24 -6.783 5.480 -3.347 1.00 0.00 C ATOM 0 H ALA A 24 -6.053 5.793 -1.097 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.499 3.742 -3.041 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.981 5.235 -4.390 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.600 5.112 -2.726 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.703 6.561 -3.237 1.00 0.00 H new ATOM 346 N LEU A 25 -3.969 6.603 -3.587 1.00 0.00 N ATOM 347 CA LEU A 25 -2.841 7.177 -4.360 1.00 0.00 C ATOM 348 C LEU A 25 -1.512 6.601 -3.863 1.00 0.00 C ATOM 349 O LEU A 25 -0.608 6.333 -4.628 1.00 0.00 O ATOM 350 CB LEU A 25 -2.922 8.665 -4.047 1.00 0.00 C ATOM 351 CG LEU A 25 -3.170 9.453 -5.329 1.00 0.00 C ATOM 352 CD1 LEU A 25 -1.942 9.362 -6.235 1.00 0.00 C ATOM 353 CD2 LEU A 25 -4.387 8.880 -6.058 1.00 0.00 C ATOM 0 H LEU A 25 -4.434 7.254 -2.954 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.896 6.960 -5.427 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.725 8.852 -3.334 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.996 8.998 -3.579 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.357 10.497 -5.078 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.122 9.926 -7.150 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.077 9.777 -5.718 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.750 8.318 -6.484 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.562 9.445 -6.974 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.204 7.835 -6.306 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.264 8.952 -5.414 1.00 0.00 H new ATOM 365 N CYS A 26 -1.392 6.430 -2.577 1.00 0.00 N ATOM 366 CA CYS A 26 -0.124 5.893 -1.995 1.00 0.00 C ATOM 367 C CYS A 26 0.190 4.487 -2.514 1.00 0.00 C ATOM 368 O CYS A 26 1.339 4.108 -2.630 1.00 0.00 O ATOM 369 CB CYS A 26 -0.379 5.863 -0.491 1.00 0.00 C ATOM 370 SG CYS A 26 -0.875 7.513 0.050 1.00 0.00 S ATOM 0 H CYS A 26 -2.122 6.640 -1.896 1.00 0.00 H new ATOM 0 HA CYS A 26 0.735 6.506 -2.268 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.158 5.139 -0.255 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.520 5.547 0.038 1.00 0.00 H new ATOM 375 N ALA A 27 -0.806 3.709 -2.830 1.00 0.00 N ATOM 376 CA ALA A 27 -0.525 2.336 -3.338 1.00 0.00 C ATOM 377 C ALA A 27 -0.539 2.334 -4.858 1.00 0.00 C ATOM 378 O ALA A 27 -0.119 1.396 -5.506 1.00 0.00 O ATOM 379 CB ALA A 27 -1.639 1.453 -2.775 1.00 0.00 C ATOM 0 H ALA A 27 -1.792 3.959 -2.760 1.00 0.00 H new ATOM 0 HA ALA A 27 0.456 1.974 -3.030 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.494 0.426 -3.110 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.614 1.486 -1.686 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.604 1.817 -3.127 1.00 0.00 H new ATOM 385 N THR A 28 -0.997 3.397 -5.419 1.00 0.00 N ATOM 386 CA THR A 28 -1.033 3.515 -6.897 1.00 0.00 C ATOM 387 C THR A 28 0.347 3.970 -7.376 1.00 0.00 C ATOM 388 O THR A 28 0.758 3.698 -8.486 1.00 0.00 O ATOM 389 CB THR A 28 -2.113 4.573 -7.166 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.339 3.925 -7.470 1.00 0.00 O ATOM 391 CG2 THR A 28 -1.710 5.466 -8.340 1.00 0.00 C ATOM 0 H THR A 28 -1.356 4.208 -4.914 1.00 0.00 H new ATOM 0 HA THR A 28 -1.262 2.585 -7.418 1.00 0.00 H new ATOM 0 HB THR A 28 -2.227 5.192 -6.276 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.904 3.901 -6.669 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.488 6.209 -8.515 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.772 5.970 -8.108 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.583 4.856 -9.234 1.00 0.00 H new ATOM 399 N TYR A 29 1.060 4.660 -6.531 1.00 0.00 N ATOM 400 CA TYR A 29 2.416 5.140 -6.909 1.00 0.00 C ATOM 401 C TYR A 29 3.463 4.089 -6.540 1.00 0.00 C ATOM 402 O TYR A 29 4.377 3.816 -7.291 1.00 0.00 O ATOM 403 CB TYR A 29 2.625 6.408 -6.080 1.00 0.00 C ATOM 404 CG TYR A 29 3.532 7.355 -6.823 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.533 8.050 -6.135 1.00 0.00 C ATOM 406 CD2 TYR A 29 3.370 7.540 -8.198 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.374 8.931 -6.825 1.00 0.00 C ATOM 408 CE2 TYR A 29 4.209 8.420 -8.891 1.00 0.00 C ATOM 409 CZ TYR A 29 5.212 9.116 -8.204 1.00 0.00 C ATOM 410 OH TYR A 29 6.040 9.985 -8.884 1.00 0.00 O ATOM 0 H TYR A 29 0.759 4.913 -5.590 1.00 0.00 H new ATOM 0 HA TYR A 29 2.509 5.327 -7.979 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.666 6.887 -5.882 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.060 6.155 -5.113 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.657 7.907 -5.072 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.596 7.003 -8.727 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.147 9.467 -6.295 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.083 8.562 -9.954 1.00 0.00 H new ATOM 0 HH TYR A 29 5.794 9.996 -9.833 1.00 0.00 H new ATOM 420 N THR A 30 3.335 3.506 -5.383 1.00 0.00 N ATOM 421 CA THR A 30 4.324 2.477 -4.953 1.00 0.00 C ATOM 422 C THR A 30 3.945 1.093 -5.493 1.00 0.00 C ATOM 423 O THR A 30 4.740 0.174 -5.474 1.00 0.00 O ATOM 424 CB THR A 30 4.293 2.502 -3.424 1.00 0.00 C ATOM 425 OG1 THR A 30 5.508 1.961 -2.925 1.00 0.00 O ATOM 426 CG2 THR A 30 3.122 1.672 -2.909 1.00 0.00 C ATOM 0 H THR A 30 2.588 3.696 -4.715 1.00 0.00 H new ATOM 0 HA THR A 30 5.322 2.687 -5.338 1.00 0.00 H new ATOM 0 HB THR A 30 4.175 3.531 -3.084 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.747 1.163 -3.441 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.110 1.697 -1.819 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.188 2.084 -3.292 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.230 0.641 -3.247 1.00 0.00 H new ATOM 434 N GLY A 31 2.744 0.934 -5.980 1.00 0.00 N ATOM 435 CA GLY A 31 2.337 -0.396 -6.521 1.00 0.00 C ATOM 436 C GLY A 31 1.318 -1.054 -5.587 1.00 0.00 C ATOM 437 O GLY A 31 0.351 -1.640 -6.030 1.00 0.00 O ATOM 0 H GLY A 31 2.031 1.662 -6.027 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.907 -0.277 -7.515 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.212 -1.037 -6.627 1.00 0.00 H new ATOM 441 N CYS A 32 1.530 -0.971 -4.300 1.00 0.00 N ATOM 442 CA CYS A 32 0.571 -1.599 -3.342 1.00 0.00 C ATOM 443 C CYS A 32 -0.871 -1.356 -3.801 1.00 0.00 C ATOM 444 O CYS A 32 -1.157 -0.404 -4.496 1.00 0.00 O ATOM 445 CB CYS A 32 0.835 -0.909 -2.005 1.00 0.00 C ATOM 446 SG CYS A 32 2.522 -1.275 -1.461 1.00 0.00 S ATOM 0 H CYS A 32 2.324 -0.496 -3.871 1.00 0.00 H new ATOM 0 HA CYS A 32 0.703 -2.679 -3.273 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.700 0.168 -2.106 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.118 -1.252 -1.259 1.00 0.00 H new ATOM 451 N ILE A 33 -1.781 -2.210 -3.424 1.00 0.00 N ATOM 452 CA ILE A 33 -3.196 -2.016 -3.855 1.00 0.00 C ATOM 453 C ILE A 33 -4.160 -2.411 -2.734 1.00 0.00 C ATOM 454 O ILE A 33 -3.891 -3.301 -1.952 1.00 0.00 O ATOM 455 CB ILE A 33 -3.369 -2.935 -5.063 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.775 -4.309 -4.747 1.00 0.00 C ATOM 457 CG2 ILE A 33 -2.647 -2.335 -6.271 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.735 -5.402 -5.218 1.00 0.00 C ATOM 0 H ILE A 33 -1.610 -3.029 -2.840 1.00 0.00 H new ATOM 0 HA ILE A 33 -3.412 -0.975 -4.098 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.430 -3.039 -5.289 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.809 -4.421 -5.240 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.598 -4.403 -3.675 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.771 -2.992 -7.132 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.069 -1.356 -6.498 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.586 -2.230 -6.045 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.311 -6.381 -4.993 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.690 -5.293 -4.704 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.889 -5.312 -6.293 1.00 0.00 H new ATOM 470 N ILE A 34 -5.284 -1.754 -2.656 1.00 0.00 N ATOM 471 CA ILE A 34 -6.274 -2.084 -1.592 1.00 0.00 C ATOM 472 C ILE A 34 -7.406 -2.936 -2.177 1.00 0.00 C ATOM 473 O ILE A 34 -7.871 -2.696 -3.275 1.00 0.00 O ATOM 474 CB ILE A 34 -6.804 -0.729 -1.119 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.641 0.114 -0.589 1.00 0.00 C ATOM 476 CG2 ILE A 34 -7.830 -0.941 -0.005 1.00 0.00 C ATOM 477 CD1 ILE A 34 -5.554 1.422 -1.377 1.00 0.00 C ATOM 0 H ILE A 34 -5.561 -1.000 -3.285 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.837 -2.657 -0.774 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.278 -0.213 -1.954 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.785 0.325 0.471 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.706 -0.440 -0.680 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.207 0.025 0.331 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.657 -1.542 -0.382 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.358 -1.457 0.831 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.726 2.021 -0.998 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.390 1.201 -2.432 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.485 1.978 -1.264 1.00 0.00 H new ATOM 489 N ILE A 35 -7.850 -3.932 -1.460 1.00 0.00 N ATOM 490 CA ILE A 35 -8.947 -4.801 -1.983 1.00 0.00 C ATOM 491 C ILE A 35 -10.055 -4.955 -0.936 1.00 0.00 C ATOM 492 O ILE A 35 -9.906 -4.541 0.196 1.00 0.00 O ATOM 493 CB ILE A 35 -8.308 -6.167 -2.289 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.039 -6.375 -1.449 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.943 -6.233 -3.773 1.00 0.00 C ATOM 496 CD1 ILE A 35 -7.404 -6.424 0.035 1.00 0.00 C ATOM 0 H ILE A 35 -7.502 -4.183 -0.535 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.402 -4.367 -2.873 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.025 -6.950 -2.041 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.545 -7.301 -1.742 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.333 -5.565 -1.633 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.490 -7.200 -3.994 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.843 -6.108 -4.375 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.235 -5.438 -4.009 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.501 -6.572 0.627 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.878 -5.486 0.324 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.094 -7.249 0.213 1.00 0.00 H new ATOM 508 N PRO A 36 -11.140 -5.545 -1.363 1.00 0.00 N ATOM 509 CA PRO A 36 -12.299 -5.761 -0.465 1.00 0.00 C ATOM 510 C PRO A 36 -12.040 -6.933 0.489 1.00 0.00 C ATOM 511 O PRO A 36 -12.913 -7.343 1.227 1.00 0.00 O ATOM 512 CB PRO A 36 -13.437 -6.092 -1.425 1.00 0.00 C ATOM 513 CG PRO A 36 -12.773 -6.643 -2.648 1.00 0.00 C ATOM 514 CD PRO A 36 -11.385 -6.058 -2.715 1.00 0.00 C ATOM 0 HA PRO A 36 -12.510 -4.899 0.168 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.122 -6.819 -0.988 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -14.023 -5.204 -1.662 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.728 -7.731 -2.602 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.341 -6.385 -3.542 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.649 -6.812 -2.993 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.324 -5.263 -3.459 1.00 0.00 H new ATOM 522 N GLY A 37 -10.853 -7.477 0.482 1.00 0.00 N ATOM 523 CA GLY A 37 -10.558 -8.619 1.389 1.00 0.00 C ATOM 524 C GLY A 37 -9.801 -8.110 2.614 1.00 0.00 C ATOM 525 O GLY A 37 -10.064 -7.037 3.120 1.00 0.00 O ATOM 0 H GLY A 37 -10.078 -7.180 -0.111 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.485 -9.103 1.696 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.964 -9.369 0.866 1.00 0.00 H new ATOM 529 N ALA A 38 -8.869 -8.877 3.097 1.00 0.00 N ATOM 530 CA ALA A 38 -8.098 -8.439 4.300 1.00 0.00 C ATOM 531 C ALA A 38 -6.868 -9.323 4.538 1.00 0.00 C ATOM 532 O ALA A 38 -6.289 -9.314 5.607 1.00 0.00 O ATOM 533 CB ALA A 38 -9.076 -8.589 5.457 1.00 0.00 C ATOM 0 H ALA A 38 -8.605 -9.786 2.716 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.724 -7.422 4.184 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -8.591 -8.287 6.385 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.947 -7.958 5.281 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.392 -9.629 5.534 1.00 0.00 H new ATOM 539 N THR A 39 -6.457 -10.084 3.564 1.00 0.00 N ATOM 540 CA THR A 39 -5.261 -10.955 3.761 1.00 0.00 C ATOM 541 C THR A 39 -4.279 -10.787 2.603 1.00 0.00 C ATOM 542 O THR A 39 -3.273 -11.465 2.517 1.00 0.00 O ATOM 543 CB THR A 39 -5.818 -12.382 3.842 1.00 0.00 C ATOM 544 OG1 THR A 39 -5.052 -13.134 4.771 1.00 0.00 O ATOM 545 CG2 THR A 39 -5.763 -13.062 2.472 1.00 0.00 C ATOM 0 H THR A 39 -6.893 -10.142 2.644 1.00 0.00 H new ATOM 0 HA THR A 39 -4.701 -10.701 4.661 1.00 0.00 H new ATOM 0 HB THR A 39 -6.857 -12.334 4.167 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.407 -14.046 4.826 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.163 -14.073 2.551 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.358 -12.492 1.759 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.729 -13.106 2.129 1.00 0.00 H new ATOM 553 N CYS A 40 -4.565 -9.879 1.727 1.00 0.00 N ATOM 554 CA CYS A 40 -3.662 -9.636 0.566 1.00 0.00 C ATOM 555 C CYS A 40 -3.388 -10.944 -0.185 1.00 0.00 C ATOM 556 O CYS A 40 -3.662 -12.018 0.312 1.00 0.00 O ATOM 557 CB CYS A 40 -2.375 -9.091 1.185 1.00 0.00 C ATOM 558 SG CYS A 40 -2.656 -7.404 1.777 1.00 0.00 S ATOM 0 H CYS A 40 -5.393 -9.284 1.760 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.095 -8.947 -0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.057 -9.729 2.010 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.572 -9.100 0.448 1.00 0.00 H new ATOM 563 N PRO A 41 -2.852 -10.805 -1.366 1.00 0.00 N ATOM 564 CA PRO A 41 -2.532 -11.989 -2.201 1.00 0.00 C ATOM 565 C PRO A 41 -1.289 -12.700 -1.656 1.00 0.00 C ATOM 566 O PRO A 41 -0.930 -12.546 -0.505 1.00 0.00 O ATOM 567 CB PRO A 41 -2.255 -11.390 -3.576 1.00 0.00 C ATOM 568 CG PRO A 41 -1.828 -9.982 -3.308 1.00 0.00 C ATOM 569 CD PRO A 41 -2.500 -9.547 -2.030 1.00 0.00 C ATOM 0 HA PRO A 41 -3.328 -12.733 -2.218 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.476 -11.946 -4.099 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.144 -11.419 -4.205 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.744 -9.920 -3.213 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.113 -9.330 -4.134 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.833 -8.944 -1.414 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.384 -8.941 -2.230 1.00 0.00 H new ATOM 577 N GLY A 42 -0.629 -13.475 -2.473 1.00 0.00 N ATOM 578 CA GLY A 42 0.589 -14.190 -1.997 1.00 0.00 C ATOM 579 C GLY A 42 1.837 -13.425 -2.438 1.00 0.00 C ATOM 580 O GLY A 42 2.911 -13.614 -1.904 1.00 0.00 O ATOM 0 H GLY A 42 -0.880 -13.644 -3.447 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.570 -14.279 -0.911 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.609 -15.203 -2.400 1.00 0.00 H new ATOM 584 N ASP A 43 1.707 -12.561 -3.407 1.00 0.00 N ATOM 585 CA ASP A 43 2.892 -11.785 -3.874 1.00 0.00 C ATOM 586 C ASP A 43 2.929 -10.419 -3.190 1.00 0.00 C ATOM 587 O ASP A 43 3.962 -9.789 -3.095 1.00 0.00 O ATOM 588 CB ASP A 43 2.707 -11.631 -5.385 1.00 0.00 C ATOM 589 CG ASP A 43 1.311 -11.080 -5.682 1.00 0.00 C ATOM 590 OD1 ASP A 43 0.689 -10.568 -4.766 1.00 0.00 O ATOM 591 OD2 ASP A 43 0.887 -11.180 -6.821 1.00 0.00 O ATOM 0 H ASP A 43 0.834 -12.359 -3.895 1.00 0.00 H new ATOM 0 HA ASP A 43 3.831 -12.285 -3.635 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.466 -10.960 -5.787 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.840 -12.594 -5.877 1.00 0.00 H new ATOM 596 N TYR A 44 1.808 -9.960 -2.705 1.00 0.00 N ATOM 597 CA TYR A 44 1.778 -8.638 -2.019 1.00 0.00 C ATOM 598 C TYR A 44 1.258 -8.815 -0.592 1.00 0.00 C ATOM 599 O TYR A 44 0.697 -7.911 -0.005 1.00 0.00 O ATOM 600 CB TYR A 44 0.813 -7.771 -2.837 1.00 0.00 C ATOM 601 CG TYR A 44 1.018 -8.024 -4.313 1.00 0.00 C ATOM 602 CD1 TYR A 44 -0.087 -8.072 -5.172 1.00 0.00 C ATOM 603 CD2 TYR A 44 2.309 -8.212 -4.822 1.00 0.00 C ATOM 604 CE1 TYR A 44 0.099 -8.309 -6.540 1.00 0.00 C ATOM 605 CE2 TYR A 44 2.495 -8.447 -6.190 1.00 0.00 C ATOM 606 CZ TYR A 44 1.390 -8.496 -7.048 1.00 0.00 C ATOM 607 OH TYR A 44 1.574 -8.731 -8.396 1.00 0.00 O ATOM 0 H TYR A 44 0.911 -10.444 -2.754 1.00 0.00 H new ATOM 0 HA TYR A 44 2.766 -8.182 -1.956 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.217 -7.997 -2.560 1.00 0.00 H new ATOM 0 HB3 TYR A 44 0.979 -6.717 -2.613 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.083 -7.926 -4.780 1.00 0.00 H new ATOM 0 HD2 TYR A 44 3.161 -8.176 -4.160 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.753 -8.347 -7.202 1.00 0.00 H new ATOM 0 HE2 TYR A 44 3.491 -8.590 -6.583 1.00 0.00 H new ATOM 0 HH TYR A 44 1.425 -9.681 -8.586 1.00 0.00 H new ATOM 617 N ALA A 45 1.439 -9.981 -0.032 1.00 0.00 N ATOM 618 CA ALA A 45 0.954 -10.228 1.358 1.00 0.00 C ATOM 619 C ALA A 45 1.999 -9.774 2.382 1.00 0.00 C ATOM 620 O ALA A 45 2.107 -10.328 3.457 1.00 0.00 O ATOM 621 CB ALA A 45 0.747 -11.741 1.439 1.00 0.00 C ATOM 0 H ALA A 45 1.902 -10.774 -0.477 1.00 0.00 H new ATOM 0 HA ALA A 45 0.041 -9.675 1.578 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.389 -12.007 2.434 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.012 -12.048 0.695 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.692 -12.248 1.246 1.00 0.00 H new ATOM 627 N ASN A 46 2.768 -8.770 2.059 1.00 0.00 N ATOM 628 CA ASN A 46 3.798 -8.284 3.018 1.00 0.00 C ATOM 629 C ASN A 46 3.404 -6.907 3.560 1.00 0.00 C ATOM 630 O ASN A 46 3.735 -6.625 4.700 1.00 0.00 O ATOM 631 CB ASN A 46 5.087 -8.189 2.201 1.00 0.00 C ATOM 632 CG ASN A 46 6.265 -8.652 3.057 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.170 -8.595 4.358 1.00 0.00 O flip ATOM 634 ND2 ASN A 46 7.281 -9.071 2.541 1.00 0.00 N flip ATOM 635 OXT ASN A 46 2.778 -6.160 2.826 1.00 0.00 O ATOM 0 H ASN A 46 2.727 -8.266 1.173 1.00 0.00 H new ATOM 0 HA ASN A 46 3.909 -8.946 3.877 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.009 -8.806 1.305 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.245 -7.163 1.869 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.356 -9.116 1.525 1.00 0.00 H new ATOM 0 HD22 ASN A 46 8.060 -9.378 3.124 1.00 0.00 H new