USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 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= -11.5! C(o=-14!,f=-27!) USER MOD Set 1.2: A 30 THR OG1 : rot 161:sc= -2.49! USER MOD Single : A 2 THR OG1 : rot 113:sc= 1.37 USER MOD Single : A 6 SER OG : rot 4:sc= 0.631 USER MOD Single : A 11 SER OG : rot -75:sc= 0.497 USER MOD Single : A 14 ASN : amide:sc= -0.413 K(o=-0.41,f=-4.1!) USER MOD Single : A 21 THR OG1 : rot 116:sc= 0.97 USER MOD Single : A 28 THR OG1 : rot 102:sc= 0.124 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= -2.17 K(o=-2.2,f=-6.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.534 -1.903 4.661 1.00 0.00 N ATOM 2 C THR A 1 -5.412 -2.519 3.536 1.00 0.00 C ATOM 3 O THR A 1 -5.831 -2.116 2.470 1.00 0.00 O ATOM 4 CB THR A 1 -6.951 -4.225 4.552 1.00 0.00 C ATOM 5 OG1 THR A 1 -7.576 -4.605 5.771 1.00 0.00 O ATOM 6 CG2 THR A 1 -5.835 -5.215 4.215 1.00 0.00 C ATOM 16 N THR A 2 -4.136 -2.711 3.734 1.00 0.00 N ATOM 17 CA THR A 2 -3.160 -2.436 2.641 1.00 0.00 C ATOM 18 C THR A 2 -2.509 -3.739 2.171 1.00 0.00 C ATOM 19 O THR A 2 -2.656 -4.775 2.787 1.00 0.00 O ATOM 20 CB THR A 2 -2.119 -1.511 3.261 1.00 0.00 C ATOM 21 OG1 THR A 2 -1.271 -1.003 2.240 1.00 0.00 O ATOM 22 CG2 THR A 2 -1.293 -2.295 4.271 1.00 0.00 C ATOM 0 H THR A 2 -3.727 -3.047 4.606 1.00 0.00 H new ATOM 0 HA THR A 2 -3.635 -1.987 1.769 1.00 0.00 H new ATOM 0 HB THR A 2 -2.615 -0.680 3.763 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.413 -0.038 2.147 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.546 -1.639 4.718 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.947 -2.685 5.051 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.794 -3.123 3.768 1.00 0.00 H new ATOM 30 N CYS A 3 -1.792 -3.694 1.081 1.00 0.00 N ATOM 31 CA CYS A 3 -1.135 -4.932 0.572 1.00 0.00 C ATOM 32 C CYS A 3 0.050 -4.568 -0.329 1.00 0.00 C ATOM 33 O CYS A 3 -0.122 -4.192 -1.470 1.00 0.00 O ATOM 34 CB CYS A 3 -2.218 -5.647 -0.234 1.00 0.00 C ATOM 35 SG CYS A 3 -2.905 -7.005 0.746 1.00 0.00 S ATOM 0 H CYS A 3 -1.633 -2.856 0.522 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.744 -5.555 1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.007 -4.945 -0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.799 -6.031 -1.164 1.00 0.00 H new ATOM 40 N CYS A 4 1.251 -4.675 0.173 1.00 0.00 N ATOM 41 CA CYS A 4 2.435 -4.333 -0.663 1.00 0.00 C ATOM 42 C CYS A 4 3.314 -5.566 -0.876 1.00 0.00 C ATOM 43 O CYS A 4 3.241 -6.523 -0.130 1.00 0.00 O ATOM 44 CB CYS A 4 3.187 -3.264 0.125 1.00 0.00 C ATOM 45 SG CYS A 4 3.177 -1.719 -0.815 1.00 0.00 S ATOM 0 H CYS A 4 1.462 -4.983 1.122 1.00 0.00 H new ATOM 0 HA CYS A 4 2.148 -3.979 -1.653 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.719 -3.115 1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.212 -3.585 0.310 1.00 0.00 H new ATOM 50 N PRO A 5 4.115 -5.497 -1.903 1.00 0.00 N ATOM 51 CA PRO A 5 5.021 -6.617 -2.244 1.00 0.00 C ATOM 52 C PRO A 5 6.248 -6.638 -1.326 1.00 0.00 C ATOM 53 O PRO A 5 7.162 -7.413 -1.528 1.00 0.00 O ATOM 54 CB PRO A 5 5.433 -6.315 -3.681 1.00 0.00 C ATOM 55 CG PRO A 5 5.276 -4.833 -3.835 1.00 0.00 C ATOM 56 CD PRO A 5 4.242 -4.376 -2.837 1.00 0.00 C ATOM 0 HA PRO A 5 4.546 -7.591 -2.127 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.462 -6.623 -3.868 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.805 -6.853 -4.391 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.226 -4.328 -3.660 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.964 -4.585 -4.850 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.558 -3.467 -2.326 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.292 -4.154 -3.323 1.00 0.00 H new ATOM 64 N SER A 6 6.285 -5.802 -0.323 1.00 0.00 N ATOM 65 CA SER A 6 7.471 -5.800 0.584 1.00 0.00 C ATOM 66 C SER A 6 7.215 -4.925 1.811 1.00 0.00 C ATOM 67 O SER A 6 6.265 -4.170 1.862 1.00 0.00 O ATOM 68 CB SER A 6 8.606 -5.213 -0.252 1.00 0.00 C ATOM 69 OG SER A 6 9.113 -6.211 -1.127 1.00 0.00 O ATOM 0 H SER A 6 5.555 -5.128 -0.093 1.00 0.00 H new ATOM 0 HA SER A 6 7.700 -6.800 0.953 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.246 -4.359 -0.826 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.400 -4.847 0.399 1.00 0.00 H new ATOM 0 HG SER A 6 8.573 -7.025 -1.043 1.00 0.00 H new ATOM 75 N ILE A 7 8.066 -5.014 2.796 1.00 0.00 N ATOM 76 CA ILE A 7 7.885 -4.181 4.018 1.00 0.00 C ATOM 77 C ILE A 7 8.135 -2.711 3.676 1.00 0.00 C ATOM 78 O ILE A 7 7.548 -1.819 4.254 1.00 0.00 O ATOM 79 CB ILE A 7 8.930 -4.695 5.013 1.00 0.00 C ATOM 80 CG1 ILE A 7 8.968 -6.230 4.992 1.00 0.00 C ATOM 81 CG2 ILE A 7 8.570 -4.221 6.423 1.00 0.00 C ATOM 82 CD1 ILE A 7 7.544 -6.789 4.900 1.00 0.00 C ATOM 0 H ILE A 7 8.880 -5.629 2.807 1.00 0.00 H new ATOM 0 HA ILE A 7 6.878 -4.250 4.429 1.00 0.00 H new ATOM 0 HB ILE A 7 9.908 -4.307 4.730 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.559 -6.576 4.144 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.456 -6.602 5.893 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.314 -4.587 7.131 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.551 -3.131 6.447 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.588 -4.607 6.697 1.00 0.00 H new ATOM 0 HD11 ILE A 7 7.581 -7.878 4.886 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.966 -6.457 5.763 1.00 0.00 H new ATOM 0 HD13 ILE A 7 7.071 -6.430 3.986 1.00 0.00 H new ATOM 94 N VAL A 8 8.995 -2.453 2.727 1.00 0.00 N ATOM 95 CA VAL A 8 9.269 -1.042 2.336 1.00 0.00 C ATOM 96 C VAL A 8 8.167 -0.555 1.395 1.00 0.00 C ATOM 97 O VAL A 8 7.602 0.504 1.579 1.00 0.00 O ATOM 98 CB VAL A 8 10.620 -1.075 1.619 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.778 0.185 0.760 1.00 0.00 C ATOM 100 CG2 VAL A 8 11.744 -1.127 2.657 1.00 0.00 C ATOM 0 H VAL A 8 9.518 -3.158 2.207 1.00 0.00 H new ATOM 0 HA VAL A 8 9.292 -0.366 3.191 1.00 0.00 H new ATOM 0 HB VAL A 8 10.670 -1.957 0.980 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.741 0.159 0.250 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.977 0.225 0.021 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.728 1.068 1.397 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.708 -1.151 2.149 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.692 -0.245 3.295 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.634 -2.023 3.268 1.00 0.00 H new ATOM 110 N ALA A 9 7.852 -1.330 0.393 1.00 0.00 N ATOM 111 CA ALA A 9 6.777 -0.920 -0.550 1.00 0.00 C ATOM 112 C ALA A 9 5.593 -0.376 0.245 1.00 0.00 C ATOM 113 O ALA A 9 4.928 0.559 -0.158 1.00 0.00 O ATOM 114 CB ALA A 9 6.380 -2.202 -1.284 1.00 0.00 C ATOM 0 H ALA A 9 8.292 -2.227 0.188 1.00 0.00 H new ATOM 0 HA ALA A 9 7.098 -0.142 -1.243 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.588 -1.981 -2.000 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.246 -2.602 -1.812 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.023 -2.938 -0.564 1.00 0.00 H new ATOM 120 N ARG A 10 5.331 -0.965 1.377 1.00 0.00 N ATOM 121 CA ARG A 10 4.201 -0.512 2.225 1.00 0.00 C ATOM 122 C ARG A 10 4.609 0.756 2.982 1.00 0.00 C ATOM 123 O ARG A 10 3.834 1.678 3.144 1.00 0.00 O ATOM 124 CB ARG A 10 3.956 -1.720 3.149 1.00 0.00 C ATOM 125 CG ARG A 10 4.072 -1.357 4.635 1.00 0.00 C ATOM 126 CD ARG A 10 4.501 -2.598 5.412 1.00 0.00 C ATOM 127 NE ARG A 10 3.562 -3.670 4.981 1.00 0.00 N ATOM 128 CZ ARG A 10 2.449 -3.865 5.634 1.00 0.00 C ATOM 129 NH1 ARG A 10 2.443 -3.833 6.939 1.00 0.00 N ATOM 130 NH2 ARG A 10 1.343 -4.094 4.982 1.00 0.00 N ATOM 0 H ARG A 10 5.860 -1.751 1.753 1.00 0.00 H new ATOM 0 HA ARG A 10 3.296 -0.239 1.681 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.964 -2.127 2.954 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.674 -2.505 2.913 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.798 -0.556 4.772 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.117 -0.989 5.009 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.534 -2.865 5.189 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.441 -2.430 6.487 1.00 0.00 H new ATOM 0 HE ARG A 10 3.789 -4.252 4.175 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.308 -3.656 7.449 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.573 -3.985 7.449 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.348 -4.121 3.962 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.473 -4.247 5.492 1.00 0.00 H new ATOM 144 N SER A 11 5.828 0.801 3.439 1.00 0.00 N ATOM 145 CA SER A 11 6.312 1.998 4.183 1.00 0.00 C ATOM 146 C SER A 11 6.122 3.259 3.337 1.00 0.00 C ATOM 147 O SER A 11 5.609 4.257 3.803 1.00 0.00 O ATOM 148 CB SER A 11 7.797 1.734 4.429 1.00 0.00 C ATOM 149 OG SER A 11 8.551 2.230 3.330 1.00 0.00 O ATOM 0 H SER A 11 6.515 0.055 3.329 1.00 0.00 H new ATOM 0 HA SER A 11 5.766 2.157 5.113 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.116 2.218 5.352 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.973 0.665 4.553 1.00 0.00 H new ATOM 0 HG SER A 11 8.457 1.622 2.567 1.00 0.00 H new ATOM 155 N ASN A 12 6.528 3.224 2.096 1.00 0.00 N ATOM 156 CA ASN A 12 6.362 4.427 1.232 1.00 0.00 C ATOM 157 C ASN A 12 4.878 4.645 0.921 1.00 0.00 C ATOM 158 O ASN A 12 4.419 5.764 0.798 1.00 0.00 O ATOM 159 CB ASN A 12 7.157 4.128 -0.043 1.00 0.00 C ATOM 160 CG ASN A 12 6.391 3.138 -0.922 1.00 0.00 C ATOM 161 OD1 ASN A 12 5.250 3.364 -1.263 1.00 0.00 O ATOM 162 ND2 ASN A 12 6.982 2.044 -1.313 1.00 0.00 N ATOM 0 H ASN A 12 6.965 2.420 1.646 1.00 0.00 H new ATOM 0 HA ASN A 12 6.720 5.337 1.714 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.336 5.051 -0.594 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.133 3.717 0.216 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.484 1.379 -1.905 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.942 1.853 -1.027 1.00 0.00 H new ATOM 169 N PHE A 13 4.122 3.586 0.806 1.00 0.00 N ATOM 170 CA PHE A 13 2.667 3.739 0.517 1.00 0.00 C ATOM 171 C PHE A 13 2.026 4.552 1.641 1.00 0.00 C ATOM 172 O PHE A 13 1.208 5.422 1.416 1.00 0.00 O ATOM 173 CB PHE A 13 2.125 2.299 0.475 1.00 0.00 C ATOM 174 CG PHE A 13 0.706 2.245 1.002 1.00 0.00 C ATOM 175 CD1 PHE A 13 -0.356 2.701 0.210 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.456 1.737 2.282 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.666 2.649 0.700 1.00 0.00 C ATOM 178 CE2 PHE A 13 -0.855 1.685 2.772 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.916 2.141 1.981 1.00 0.00 C ATOM 0 H PHE A 13 4.448 2.624 0.899 1.00 0.00 H new ATOM 0 HA PHE A 13 2.456 4.262 -0.416 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.153 1.925 -0.548 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.764 1.647 1.070 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.164 3.092 -0.778 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.275 1.385 2.892 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.485 3.001 0.090 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.047 1.293 3.760 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.927 2.101 2.358 1.00 0.00 H new ATOM 189 N ASN A 14 2.413 4.276 2.851 1.00 0.00 N ATOM 190 CA ASN A 14 1.851 5.027 4.006 1.00 0.00 C ATOM 191 C ASN A 14 2.552 6.380 4.122 1.00 0.00 C ATOM 192 O ASN A 14 1.978 7.357 4.559 1.00 0.00 O ATOM 193 CB ASN A 14 2.147 4.157 5.227 1.00 0.00 C ATOM 194 CG ASN A 14 0.942 3.261 5.520 1.00 0.00 C ATOM 195 OD1 ASN A 14 -0.145 3.512 5.040 1.00 0.00 O ATOM 196 ND2 ASN A 14 1.091 2.221 6.294 1.00 0.00 N ATOM 0 H ASN A 14 3.098 3.559 3.092 1.00 0.00 H new ATOM 0 HA ASN A 14 0.784 5.223 3.904 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.032 3.547 5.046 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.365 4.786 6.090 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.294 1.618 6.497 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.005 2.011 6.696 1.00 0.00 H new ATOM 203 N VAL A 15 3.792 6.440 3.721 1.00 0.00 N ATOM 204 CA VAL A 15 4.540 7.723 3.793 1.00 0.00 C ATOM 205 C VAL A 15 3.898 8.746 2.843 1.00 0.00 C ATOM 206 O VAL A 15 3.885 9.932 3.105 1.00 0.00 O ATOM 207 CB VAL A 15 5.973 7.346 3.371 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.450 8.196 2.187 1.00 0.00 C ATOM 209 CG2 VAL A 15 6.916 7.560 4.556 1.00 0.00 C ATOM 0 H VAL A 15 4.320 5.652 3.346 1.00 0.00 H new ATOM 0 HA VAL A 15 4.530 8.186 4.780 1.00 0.00 H new ATOM 0 HB VAL A 15 5.976 6.300 3.063 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.464 7.904 1.915 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.787 8.039 1.336 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.438 9.249 2.467 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.932 7.295 4.265 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.887 8.606 4.860 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.602 6.931 5.389 1.00 0.00 H new ATOM 219 N CYS A 16 3.361 8.287 1.746 1.00 0.00 N ATOM 220 CA CYS A 16 2.714 9.220 0.781 1.00 0.00 C ATOM 221 C CYS A 16 1.296 9.556 1.265 1.00 0.00 C ATOM 222 O CYS A 16 0.768 10.616 0.992 1.00 0.00 O ATOM 223 CB CYS A 16 2.699 8.446 -0.545 1.00 0.00 C ATOM 224 SG CYS A 16 1.361 9.040 -1.610 1.00 0.00 S ATOM 0 H CYS A 16 3.342 7.304 1.476 1.00 0.00 H new ATOM 0 HA CYS A 16 3.235 10.172 0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.656 8.565 -1.053 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.571 7.381 -0.350 1.00 0.00 H new ATOM 229 N ARG A 17 0.686 8.663 1.995 1.00 0.00 N ATOM 230 CA ARG A 17 -0.685 8.920 2.518 1.00 0.00 C ATOM 231 C ARG A 17 -0.587 9.497 3.932 1.00 0.00 C ATOM 232 O ARG A 17 -1.577 9.685 4.611 1.00 0.00 O ATOM 233 CB ARG A 17 -1.360 7.549 2.536 1.00 0.00 C ATOM 234 CG ARG A 17 -2.820 7.700 2.967 1.00 0.00 C ATOM 235 CD ARG A 17 -3.098 6.782 4.161 1.00 0.00 C ATOM 236 NE ARG A 17 -4.533 7.007 4.491 1.00 0.00 N ATOM 237 CZ ARG A 17 -5.131 6.233 5.356 1.00 0.00 C ATOM 238 NH1 ARG A 17 -5.520 5.039 5.004 1.00 0.00 N ATOM 239 NH2 ARG A 17 -5.338 6.654 6.573 1.00 0.00 N ATOM 0 H ARG A 17 1.082 7.759 2.253 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.245 9.635 1.915 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.308 7.094 1.547 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.835 6.883 3.221 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.026 8.736 3.236 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.483 7.448 2.139 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.909 5.738 3.909 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.455 7.027 5.006 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.048 7.765 4.042 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.357 4.709 4.053 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.987 4.435 5.680 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.033 7.587 6.849 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.805 6.050 7.249 1.00 0.00 H new ATOM 253 N LEU A 18 0.609 9.781 4.373 1.00 0.00 N ATOM 254 CA LEU A 18 0.802 10.344 5.729 1.00 0.00 C ATOM 255 C LEU A 18 0.373 11.819 5.778 1.00 0.00 C ATOM 256 O LEU A 18 -0.250 12.243 6.731 1.00 0.00 O ATOM 257 CB LEU A 18 2.302 10.213 5.972 1.00 0.00 C ATOM 258 CG LEU A 18 2.547 9.351 7.210 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.027 8.969 7.281 1.00 0.00 C ATOM 260 CD2 LEU A 18 2.162 10.137 8.465 1.00 0.00 C ATOM 0 H LEU A 18 1.468 9.643 3.840 1.00 0.00 H new ATOM 0 HA LEU A 18 0.205 9.831 6.483 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.784 9.765 5.103 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.746 11.199 6.109 1.00 0.00 H new ATOM 0 HG LEU A 18 1.941 8.447 7.148 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.202 8.354 8.164 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.301 8.408 6.388 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.633 9.873 7.342 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.337 9.522 9.348 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.767 11.042 8.528 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.108 10.408 8.415 1.00 0.00 H new ATOM 272 N PRO A 19 0.725 12.562 4.754 1.00 0.00 N ATOM 273 CA PRO A 19 0.368 13.999 4.716 1.00 0.00 C ATOM 274 C PRO A 19 -1.116 14.185 4.402 1.00 0.00 C ATOM 275 O PRO A 19 -1.888 14.593 5.247 1.00 0.00 O ATOM 276 CB PRO A 19 1.248 14.563 3.606 1.00 0.00 C ATOM 277 CG PRO A 19 1.565 13.402 2.719 1.00 0.00 C ATOM 278 CD PRO A 19 1.474 12.150 3.557 1.00 0.00 C ATOM 0 HA PRO A 19 0.529 14.502 5.670 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.730 15.348 3.055 1.00 0.00 H new ATOM 0 HB3 PRO A 19 2.157 15.006 4.013 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.866 13.356 1.884 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.563 13.506 2.293 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.960 11.351 3.023 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.463 11.774 3.818 1.00 0.00 H new ATOM 286 N GLY A 20 -1.526 13.896 3.202 1.00 0.00 N ATOM 287 CA GLY A 20 -2.962 14.069 2.856 1.00 0.00 C ATOM 288 C GLY A 20 -3.283 13.297 1.579 1.00 0.00 C ATOM 289 O GLY A 20 -4.217 13.621 0.871 1.00 0.00 O ATOM 0 H GLY A 20 -0.933 13.549 2.448 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.588 13.713 3.674 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.188 15.127 2.719 1.00 0.00 H new ATOM 293 N THR A 21 -2.529 12.276 1.272 1.00 0.00 N ATOM 294 CA THR A 21 -2.814 11.504 0.052 1.00 0.00 C ATOM 295 C THR A 21 -3.677 10.299 0.382 1.00 0.00 C ATOM 296 O THR A 21 -3.482 9.636 1.383 1.00 0.00 O ATOM 297 CB THR A 21 -1.474 11.012 -0.476 1.00 0.00 C ATOM 298 OG1 THR A 21 -0.527 12.070 -0.454 1.00 0.00 O ATOM 299 CG2 THR A 21 -1.663 10.505 -1.909 1.00 0.00 C ATOM 0 H THR A 21 -1.732 11.952 1.819 1.00 0.00 H new ATOM 0 HA THR A 21 -3.341 12.121 -0.676 1.00 0.00 H new ATOM 0 HB THR A 21 -1.104 10.203 0.153 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.197 11.848 0.169 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.709 10.150 -2.298 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.384 9.687 -1.914 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.031 11.317 -2.537 1.00 0.00 H new ATOM 307 N PRO A 22 -4.573 10.041 -0.502 1.00 0.00 N ATOM 308 CA PRO A 22 -5.462 8.884 -0.367 1.00 0.00 C ATOM 309 C PRO A 22 -4.671 7.621 -0.667 1.00 0.00 C ATOM 310 O PRO A 22 -4.129 7.457 -1.743 1.00 0.00 O ATOM 311 CB PRO A 22 -6.533 9.125 -1.420 1.00 0.00 C ATOM 312 CG PRO A 22 -5.884 10.016 -2.433 1.00 0.00 C ATOM 313 CD PRO A 22 -4.834 10.813 -1.704 1.00 0.00 C ATOM 0 HA PRO A 22 -5.891 8.765 0.628 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -6.862 8.189 -1.871 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.415 9.597 -0.986 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.436 9.428 -3.234 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -6.619 10.676 -2.894 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.933 10.930 -2.306 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.189 11.815 -1.465 1.00 0.00 H new ATOM 321 N GLU A 23 -4.593 6.746 0.287 1.00 0.00 N ATOM 322 CA GLU A 23 -3.835 5.471 0.104 1.00 0.00 C ATOM 323 C GLU A 23 -3.966 4.960 -1.336 1.00 0.00 C ATOM 324 O GLU A 23 -3.090 4.296 -1.850 1.00 0.00 O ATOM 325 CB GLU A 23 -4.489 4.490 1.077 1.00 0.00 C ATOM 326 CG GLU A 23 -6.000 4.468 0.838 1.00 0.00 C ATOM 327 CD GLU A 23 -6.730 4.597 2.176 1.00 0.00 C ATOM 328 OE1 GLU A 23 -7.218 5.678 2.459 1.00 0.00 O ATOM 329 OE2 GLU A 23 -6.787 3.613 2.895 1.00 0.00 O ATOM 0 H GLU A 23 -5.027 6.856 1.203 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.769 5.598 0.292 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.073 3.492 0.939 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.277 4.784 2.105 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.286 5.285 0.175 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.287 3.540 0.343 1.00 0.00 H new ATOM 336 N ALA A 24 -5.052 5.274 -1.993 1.00 0.00 N ATOM 337 CA ALA A 24 -5.231 4.814 -3.397 1.00 0.00 C ATOM 338 C ALA A 24 -4.129 5.404 -4.282 1.00 0.00 C ATOM 339 O ALA A 24 -3.532 4.715 -5.082 1.00 0.00 O ATOM 340 CB ALA A 24 -6.601 5.344 -3.820 1.00 0.00 C ATOM 0 H ALA A 24 -5.821 5.829 -1.616 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.172 3.730 -3.490 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.805 5.045 -4.848 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.368 4.934 -3.163 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.607 6.432 -3.751 1.00 0.00 H new ATOM 346 N LEU A 25 -3.856 6.676 -4.142 1.00 0.00 N ATOM 347 CA LEU A 25 -2.794 7.305 -4.976 1.00 0.00 C ATOM 348 C LEU A 25 -1.409 6.816 -4.540 1.00 0.00 C ATOM 349 O LEU A 25 -0.520 6.638 -5.348 1.00 0.00 O ATOM 350 CB LEU A 25 -2.936 8.805 -4.720 1.00 0.00 C ATOM 351 CG LEU A 25 -2.746 9.564 -6.032 1.00 0.00 C ATOM 352 CD1 LEU A 25 -3.765 10.701 -6.114 1.00 0.00 C ATOM 353 CD2 LEU A 25 -1.331 10.142 -6.087 1.00 0.00 C ATOM 0 H LEU A 25 -4.323 7.303 -3.487 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.896 7.055 -6.032 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.918 9.022 -4.301 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.197 9.132 -3.988 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.892 8.883 -6.870 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.630 11.243 -7.050 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.773 10.289 -6.075 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.619 11.382 -5.276 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.195 10.684 -7.023 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.183 10.823 -5.249 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.604 9.332 -6.028 1.00 0.00 H new ATOM 365 N CYS A 26 -1.219 6.607 -3.266 1.00 0.00 N ATOM 366 CA CYS A 26 0.109 6.140 -2.775 1.00 0.00 C ATOM 367 C CYS A 26 0.321 4.661 -3.112 1.00 0.00 C ATOM 368 O CYS A 26 1.438 4.191 -3.206 1.00 0.00 O ATOM 369 CB CYS A 26 0.058 6.341 -1.262 1.00 0.00 C ATOM 370 SG CYS A 26 -0.270 8.082 -0.903 1.00 0.00 S ATOM 0 H CYS A 26 -1.926 6.739 -2.543 1.00 0.00 H new ATOM 0 HA CYS A 26 0.932 6.685 -3.237 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.720 5.715 -0.826 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.002 6.036 -0.811 1.00 0.00 H new ATOM 375 N ALA A 27 -0.738 3.925 -3.305 1.00 0.00 N ATOM 376 CA ALA A 27 -0.580 2.482 -3.638 1.00 0.00 C ATOM 377 C ALA A 27 -0.646 2.292 -5.145 1.00 0.00 C ATOM 378 O ALA A 27 -0.307 1.257 -5.682 1.00 0.00 O ATOM 379 CB ALA A 27 -1.751 1.784 -2.945 1.00 0.00 C ATOM 0 H ALA A 27 -1.700 4.258 -3.247 1.00 0.00 H new ATOM 0 HA ALA A 27 0.377 2.077 -3.309 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.705 0.713 -3.143 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.693 1.957 -1.870 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.690 2.184 -3.327 1.00 0.00 H new ATOM 385 N THR A 28 -1.065 3.304 -5.819 1.00 0.00 N ATOM 386 CA THR A 28 -1.158 3.249 -7.297 1.00 0.00 C ATOM 387 C THR A 28 0.118 3.843 -7.892 1.00 0.00 C ATOM 388 O THR A 28 0.480 3.579 -9.021 1.00 0.00 O ATOM 389 CB THR A 28 -2.379 4.113 -7.624 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.544 3.298 -7.636 1.00 0.00 O ATOM 391 CG2 THR A 28 -2.207 4.777 -8.985 1.00 0.00 C ATOM 0 H THR A 28 -1.355 4.190 -5.405 1.00 0.00 H new ATOM 0 HA THR A 28 -1.260 2.241 -7.699 1.00 0.00 H new ATOM 0 HB THR A 28 -2.479 4.888 -6.864 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.044 3.430 -6.803 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.082 5.388 -9.205 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.318 5.408 -8.972 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.098 4.011 -9.752 1.00 0.00 H new ATOM 399 N TYR A 29 0.800 4.643 -7.125 1.00 0.00 N ATOM 400 CA TYR A 29 2.057 5.263 -7.617 1.00 0.00 C ATOM 401 C TYR A 29 3.247 4.477 -7.076 1.00 0.00 C ATOM 402 O TYR A 29 4.339 4.536 -7.603 1.00 0.00 O ATOM 403 CB TYR A 29 2.040 6.683 -7.049 1.00 0.00 C ATOM 404 CG TYR A 29 3.198 7.474 -7.608 1.00 0.00 C ATOM 405 CD1 TYR A 29 3.891 8.371 -6.788 1.00 0.00 C ATOM 406 CD2 TYR A 29 3.577 7.314 -8.947 1.00 0.00 C ATOM 407 CE1 TYR A 29 4.963 9.110 -7.304 1.00 0.00 C ATOM 408 CE2 TYR A 29 4.649 8.052 -9.464 1.00 0.00 C ATOM 409 CZ TYR A 29 5.342 8.950 -8.642 1.00 0.00 C ATOM 410 OH TYR A 29 6.398 9.678 -9.152 1.00 0.00 O ATOM 0 H TYR A 29 0.538 4.895 -6.172 1.00 0.00 H new ATOM 0 HA TYR A 29 2.136 5.267 -8.704 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.099 7.173 -7.299 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.102 6.650 -5.961 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.599 8.494 -5.756 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.043 6.622 -9.581 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.497 9.803 -6.670 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.941 7.929 -10.496 1.00 0.00 H new ATOM 0 HH TYR A 29 6.530 9.446 -10.095 1.00 0.00 H new ATOM 420 N THR A 30 3.037 3.736 -6.022 1.00 0.00 N ATOM 421 CA THR A 30 4.152 2.942 -5.442 1.00 0.00 C ATOM 422 C THR A 30 3.908 1.440 -5.647 1.00 0.00 C ATOM 423 O THR A 30 4.769 0.624 -5.384 1.00 0.00 O ATOM 424 CB THR A 30 4.183 3.337 -3.960 1.00 0.00 C ATOM 425 OG1 THR A 30 5.535 3.376 -3.524 1.00 0.00 O ATOM 426 CG2 THR A 30 3.401 2.337 -3.110 1.00 0.00 C ATOM 0 H THR A 30 2.143 3.648 -5.540 1.00 0.00 H new ATOM 0 HA THR A 30 5.111 3.143 -5.919 1.00 0.00 H new ATOM 0 HB THR A 30 3.719 4.317 -3.846 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.599 3.908 -2.703 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.439 2.641 -2.064 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.363 2.310 -3.442 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.842 1.346 -3.216 1.00 0.00 H new ATOM 434 N GLY A 31 2.753 1.066 -6.136 1.00 0.00 N ATOM 435 CA GLY A 31 2.483 -0.383 -6.374 1.00 0.00 C ATOM 436 C GLY A 31 1.557 -0.946 -5.291 1.00 0.00 C ATOM 437 O GLY A 31 0.747 -1.812 -5.551 1.00 0.00 O ATOM 0 H GLY A 31 1.990 1.697 -6.379 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.027 -0.517 -7.355 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.422 -0.937 -6.381 1.00 0.00 H new ATOM 441 N CYS A 32 1.672 -0.475 -4.081 1.00 0.00 N ATOM 442 CA CYS A 32 0.795 -1.002 -2.992 1.00 0.00 C ATOM 443 C CYS A 32 -0.659 -1.079 -3.467 1.00 0.00 C ATOM 444 O CYS A 32 -0.991 -0.638 -4.548 1.00 0.00 O ATOM 445 CB CYS A 32 0.929 0.006 -1.852 1.00 0.00 C ATOM 446 SG CYS A 32 1.414 -0.857 -0.340 1.00 0.00 S ATOM 0 H CYS A 32 2.332 0.249 -3.797 1.00 0.00 H new ATOM 0 HA CYS A 32 1.082 -2.008 -2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.672 0.762 -2.106 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.016 0.526 -1.699 1.00 0.00 H new ATOM 451 N ILE A 33 -1.530 -1.628 -2.664 1.00 0.00 N ATOM 452 CA ILE A 33 -2.963 -1.721 -3.069 1.00 0.00 C ATOM 453 C ILE A 33 -3.853 -1.881 -1.835 1.00 0.00 C ATOM 454 O ILE A 33 -3.481 -2.507 -0.863 1.00 0.00 O ATOM 455 CB ILE A 33 -3.058 -2.964 -3.951 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.463 -4.162 -3.208 1.00 0.00 C ATOM 457 CG2 ILE A 33 -2.284 -2.737 -5.251 1.00 0.00 C ATOM 458 CD1 ILE A 33 -2.772 -5.446 -3.978 1.00 0.00 C ATOM 0 H ILE A 33 -1.312 -2.016 -1.746 1.00 0.00 H new ATOM 0 HA ILE A 33 -3.294 -0.825 -3.593 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.104 -3.160 -4.184 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.385 -4.039 -3.103 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.877 -4.221 -2.201 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.355 -3.627 -5.877 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.708 -1.885 -5.783 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.237 -2.538 -5.021 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.348 -6.299 -3.448 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.852 -5.570 -4.060 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.337 -5.386 -4.976 1.00 0.00 H new ATOM 470 N ILE A 34 -5.030 -1.321 -1.872 1.00 0.00 N ATOM 471 CA ILE A 34 -5.949 -1.443 -0.706 1.00 0.00 C ATOM 472 C ILE A 34 -7.083 -2.417 -1.029 1.00 0.00 C ATOM 473 O ILE A 34 -7.606 -2.433 -2.125 1.00 0.00 O ATOM 474 CB ILE A 34 -6.499 -0.036 -0.492 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.341 0.911 -0.180 1.00 0.00 C ATOM 476 CG2 ILE A 34 -7.484 -0.044 0.678 1.00 0.00 C ATOM 477 CD1 ILE A 34 -4.873 1.590 -1.468 1.00 0.00 C ATOM 0 H ILE A 34 -5.395 -0.784 -2.659 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.445 -1.825 0.182 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.014 0.298 -1.393 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.657 1.661 0.545 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.517 0.358 0.272 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.876 0.961 0.830 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.306 -0.725 0.457 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.972 -0.374 1.582 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.047 2.265 -1.244 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.540 0.833 -2.178 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.697 2.156 -1.901 1.00 0.00 H new ATOM 489 N ILE A 35 -7.466 -3.225 -0.081 1.00 0.00 N ATOM 490 CA ILE A 35 -8.568 -4.196 -0.333 1.00 0.00 C ATOM 491 C ILE A 35 -9.155 -4.686 0.995 1.00 0.00 C ATOM 492 O ILE A 35 -8.431 -5.025 1.909 1.00 0.00 O ATOM 493 CB ILE A 35 -7.927 -5.356 -1.107 1.00 0.00 C ATOM 494 CG1 ILE A 35 -6.553 -5.701 -0.516 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.756 -4.957 -2.574 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.733 -6.548 0.746 1.00 0.00 C ATOM 0 H ILE A 35 -7.065 -3.256 0.856 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.387 -3.747 -0.895 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.576 -6.228 -1.030 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.957 -6.245 -1.249 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.009 -4.787 -0.278 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.301 -5.780 -3.124 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.731 -4.728 -3.005 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.115 -4.078 -2.640 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.756 -6.791 1.163 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.312 -5.988 1.480 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.260 -7.469 0.494 1.00 0.00 H new ATOM 508 N PRO A 36 -10.460 -4.700 1.055 1.00 0.00 N ATOM 509 CA PRO A 36 -11.159 -5.147 2.282 1.00 0.00 C ATOM 510 C PRO A 36 -11.113 -6.673 2.398 1.00 0.00 C ATOM 511 O PRO A 36 -12.112 -7.346 2.239 1.00 0.00 O ATOM 512 CB PRO A 36 -12.592 -4.665 2.072 1.00 0.00 C ATOM 513 CG PRO A 36 -12.757 -4.564 0.587 1.00 0.00 C ATOM 514 CD PRO A 36 -11.394 -4.301 -0.002 1.00 0.00 C ATOM 0 HA PRO A 36 -10.710 -4.758 3.196 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.310 -5.364 2.502 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.758 -3.701 2.553 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.178 -5.485 0.184 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.447 -3.760 0.331 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.236 -4.879 -0.912 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.271 -3.251 -0.266 1.00 0.00 H new ATOM 522 N GLY A 37 -9.965 -7.223 2.677 1.00 0.00 N ATOM 523 CA GLY A 37 -9.860 -8.701 2.805 1.00 0.00 C ATOM 524 C GLY A 37 -8.391 -9.111 2.857 1.00 0.00 C ATOM 525 O GLY A 37 -7.562 -8.605 2.129 1.00 0.00 O ATOM 0 H GLY A 37 -9.094 -6.712 2.822 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.373 -9.035 3.707 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.353 -9.184 1.961 1.00 0.00 H new ATOM 529 N ALA A 38 -8.071 -10.034 3.716 1.00 0.00 N ATOM 530 CA ALA A 38 -6.659 -10.502 3.833 1.00 0.00 C ATOM 531 C ALA A 38 -6.392 -11.617 2.822 1.00 0.00 C ATOM 532 O ALA A 38 -5.416 -12.336 2.913 1.00 0.00 O ATOM 533 CB ALA A 38 -6.539 -11.040 5.256 1.00 0.00 C ATOM 0 H ALA A 38 -8.729 -10.490 4.348 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.941 -9.706 3.633 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.526 -11.405 5.423 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -6.759 -10.243 5.966 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.247 -11.857 5.397 1.00 0.00 H new ATOM 539 N THR A 39 -7.257 -11.764 1.860 1.00 0.00 N ATOM 540 CA THR A 39 -7.067 -12.832 0.836 1.00 0.00 C ATOM 541 C THR A 39 -6.088 -12.371 -0.244 1.00 0.00 C ATOM 542 O THR A 39 -5.925 -13.005 -1.268 1.00 0.00 O ATOM 543 CB THR A 39 -8.468 -13.071 0.271 1.00 0.00 C ATOM 544 OG1 THR A 39 -8.593 -14.428 -0.128 1.00 0.00 O ATOM 545 CG2 THR A 39 -8.723 -12.161 -0.930 1.00 0.00 C ATOM 0 H THR A 39 -8.091 -11.190 1.736 1.00 0.00 H new ATOM 0 HA THR A 39 -6.639 -13.746 1.249 1.00 0.00 H new ATOM 0 HB THR A 39 -9.202 -12.845 1.045 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.491 -14.582 -0.489 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.724 -12.344 -1.319 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.639 -11.119 -0.621 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.988 -12.370 -1.707 1.00 0.00 H new ATOM 553 N CYS A 40 -5.442 -11.274 -0.009 1.00 0.00 N ATOM 554 CA CYS A 40 -4.461 -10.744 -0.998 1.00 0.00 C ATOM 555 C CYS A 40 -3.640 -11.888 -1.595 1.00 0.00 C ATOM 556 O CYS A 40 -3.608 -12.977 -1.055 1.00 0.00 O ATOM 557 CB CYS A 40 -3.560 -9.805 -0.195 1.00 0.00 C ATOM 558 SG CYS A 40 -3.969 -8.087 -0.590 1.00 0.00 S ATOM 0 H CYS A 40 -5.549 -10.710 0.834 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.948 -10.234 -1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.690 -9.984 0.872 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.513 -10.003 -0.426 1.00 0.00 H new ATOM 563 N PRO A 41 -2.999 -11.598 -2.692 1.00 0.00 N ATOM 564 CA PRO A 41 -2.161 -12.612 -3.375 1.00 0.00 C ATOM 565 C PRO A 41 -0.911 -12.916 -2.544 1.00 0.00 C ATOM 566 O PRO A 41 -0.616 -12.238 -1.579 1.00 0.00 O ATOM 567 CB PRO A 41 -1.803 -11.944 -4.701 1.00 0.00 C ATOM 568 CG PRO A 41 -1.920 -10.477 -4.436 1.00 0.00 C ATOM 569 CD PRO A 41 -2.991 -10.310 -3.392 1.00 0.00 C ATOM 0 HA PRO A 41 -2.664 -13.569 -3.515 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.794 -12.209 -5.017 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.479 -12.257 -5.496 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.971 -10.070 -4.086 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.181 -9.939 -5.347 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.764 -9.487 -2.714 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.959 -10.094 -3.843 1.00 0.00 H new ATOM 577 N GLY A 42 -0.182 -13.938 -2.900 1.00 0.00 N ATOM 578 CA GLY A 42 1.038 -14.292 -2.118 1.00 0.00 C ATOM 579 C GLY A 42 2.198 -13.372 -2.501 1.00 0.00 C ATOM 580 O GLY A 42 3.308 -13.538 -2.038 1.00 0.00 O ATOM 0 H GLY A 42 -0.377 -14.543 -3.698 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.833 -14.205 -1.051 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.311 -15.330 -2.306 1.00 0.00 H new ATOM 584 N ASP A 43 1.956 -12.399 -3.334 1.00 0.00 N ATOM 585 CA ASP A 43 3.056 -11.474 -3.725 1.00 0.00 C ATOM 586 C ASP A 43 2.783 -10.086 -3.152 1.00 0.00 C ATOM 587 O ASP A 43 3.673 -9.274 -3.013 1.00 0.00 O ATOM 588 CB ASP A 43 3.031 -11.445 -5.254 1.00 0.00 C ATOM 589 CG ASP A 43 1.692 -10.886 -5.734 1.00 0.00 C ATOM 590 OD1 ASP A 43 0.780 -10.817 -4.927 1.00 0.00 O ATOM 591 OD2 ASP A 43 1.600 -10.537 -6.899 1.00 0.00 O ATOM 0 H ASP A 43 1.049 -12.205 -3.759 1.00 0.00 H new ATOM 0 HA ASP A 43 4.028 -11.794 -3.349 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.849 -10.830 -5.630 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.180 -12.450 -5.649 1.00 0.00 H new ATOM 596 N TYR A 44 1.555 -9.819 -2.808 1.00 0.00 N ATOM 597 CA TYR A 44 1.208 -8.491 -2.231 1.00 0.00 C ATOM 598 C TYR A 44 0.551 -8.686 -0.863 1.00 0.00 C ATOM 599 O TYR A 44 -0.105 -7.803 -0.347 1.00 0.00 O ATOM 600 CB TYR A 44 0.219 -7.875 -3.219 1.00 0.00 C ATOM 601 CG TYR A 44 0.835 -7.843 -4.597 1.00 0.00 C ATOM 602 CD1 TYR A 44 0.025 -7.988 -5.730 1.00 0.00 C ATOM 603 CD2 TYR A 44 2.214 -7.662 -4.743 1.00 0.00 C ATOM 604 CE1 TYR A 44 0.595 -7.952 -7.008 1.00 0.00 C ATOM 605 CE2 TYR A 44 2.786 -7.627 -6.021 1.00 0.00 C ATOM 606 CZ TYR A 44 1.975 -7.770 -7.153 1.00 0.00 C ATOM 607 OH TYR A 44 2.537 -7.734 -8.414 1.00 0.00 O ATOM 0 H TYR A 44 0.773 -10.467 -2.902 1.00 0.00 H new ATOM 0 HA TYR A 44 2.080 -7.854 -2.086 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.704 -8.455 -3.235 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.045 -6.865 -2.904 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.040 -8.128 -5.618 1.00 0.00 H new ATOM 0 HD2 TYR A 44 2.839 -7.549 -3.869 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.030 -8.065 -7.882 1.00 0.00 H new ATOM 0 HE2 TYR A 44 3.851 -7.490 -6.133 1.00 0.00 H new ATOM 0 HH TYR A 44 3.505 -7.600 -8.337 1.00 0.00 H new ATOM 617 N ALA A 45 0.721 -9.841 -0.277 1.00 0.00 N ATOM 618 CA ALA A 45 0.102 -10.099 1.054 1.00 0.00 C ATOM 619 C ALA A 45 1.055 -9.676 2.175 1.00 0.00 C ATOM 620 O ALA A 45 1.079 -10.265 3.237 1.00 0.00 O ATOM 621 CB ALA A 45 -0.135 -11.609 1.092 1.00 0.00 C ATOM 0 H ALA A 45 1.261 -10.616 -0.662 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.821 -9.536 1.196 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.591 -11.882 2.044 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.800 -11.894 0.277 1.00 0.00 H new ATOM 0 HB3 ALA A 45 0.816 -12.129 0.983 1.00 0.00 H new ATOM 627 N ASN A 46 1.840 -8.658 1.948 1.00 0.00 N ATOM 628 CA ASN A 46 2.788 -8.202 3.004 1.00 0.00 C ATOM 629 C ASN A 46 3.270 -6.780 2.708 1.00 0.00 C ATOM 630 O ASN A 46 4.355 -6.438 3.150 1.00 0.00 O ATOM 631 CB ASN A 46 3.950 -9.195 2.947 1.00 0.00 C ATOM 632 CG ASN A 46 4.829 -8.894 1.731 1.00 0.00 C ATOM 633 OD1 ASN A 46 4.339 -8.486 0.697 1.00 0.00 O ATOM 634 ND2 ASN A 46 6.119 -9.079 1.812 1.00 0.00 N ATOM 635 OXT ASN A 46 2.544 -6.056 2.045 1.00 0.00 O ATOM 0 H ASN A 46 1.866 -8.124 1.079 1.00 0.00 H new ATOM 0 HA ASN A 46 2.327 -8.175 3.991 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.542 -9.130 3.860 1.00 0.00 H new ATOM 0 HB3 ASN A 46 3.567 -10.214 2.887 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.714 -8.881 1.008 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.532 -9.422 2.680 1.00 0.00 H new TER 642 ASN A 46