USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 223 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 ASN : amide:sc= -0.11 X(o=-0.11,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 18.706 30.918 13.089 1.00 0.00 N ATOM 34 CA CYS A 3 19.994 31.599 13.321 1.00 0.00 C ATOM 35 C CYS A 3 20.255 32.780 12.359 1.00 0.00 C ATOM 36 O CYS A 3 20.105 32.636 11.146 1.00 0.00 O ATOM 37 CB CYS A 3 21.095 30.535 13.214 1.00 0.00 C ATOM 38 SG CYS A 3 22.816 31.095 13.371 1.00 0.00 S ATOM 0 HA CYS A 3 19.979 32.054 14.311 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.914 29.784 13.983 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.989 30.037 12.250 1.00 0.00 H new ATOM 43 N ASN A 4 20.667 33.944 12.876 1.00 0.00 N ATOM 44 CA ASN A 4 21.145 35.060 12.046 1.00 0.00 C ATOM 45 C ASN A 4 22.621 34.847 11.684 1.00 0.00 C ATOM 46 O ASN A 4 23.507 35.118 12.497 1.00 0.00 O ATOM 47 CB ASN A 4 20.976 36.410 12.778 1.00 0.00 C ATOM 48 CG ASN A 4 19.594 37.044 12.772 1.00 0.00 C ATOM 49 OD1 ASN A 4 19.464 38.253 12.598 1.00 0.00 O ATOM 50 ND2 ASN A 4 18.538 36.292 12.944 1.00 0.00 N ATOM 0 H ASN A 4 20.679 34.140 13.877 1.00 0.00 H new ATOM 0 HA ASN A 4 20.546 35.087 11.135 1.00 0.00 H new ATOM 0 HB2 ASN A 4 21.277 36.270 13.816 1.00 0.00 H new ATOM 0 HB3 ASN A 4 21.674 37.121 12.337 1.00 0.00 H new ATOM 0 HD21 ASN A 4 17.607 36.709 12.934 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.645 35.288 13.089 1.00 0.00 H new ATOM 57 N LEU A 5 22.909 34.399 10.463 1.00 0.00 N ATOM 58 CA LEU A 5 24.279 34.143 10.001 1.00 0.00 C ATOM 59 C LEU A 5 25.107 35.429 9.904 1.00 0.00 C ATOM 60 O LEU A 5 26.224 35.472 10.415 1.00 0.00 O ATOM 61 CB LEU A 5 24.215 33.365 8.673 1.00 0.00 C ATOM 62 CG LEU A 5 25.526 32.946 7.989 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.150 34.053 7.138 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.566 32.392 8.963 1.00 0.00 C ATOM 0 H LEU A 5 22.197 34.201 9.760 1.00 0.00 H new ATOM 0 HA LEU A 5 24.802 33.531 10.736 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.633 32.461 8.850 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.653 33.972 7.963 1.00 0.00 H new ATOM 0 HG LEU A 5 25.227 32.139 7.320 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.072 33.688 6.685 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.452 34.346 6.354 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.371 34.915 7.768 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.467 32.115 8.415 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.811 33.152 9.705 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.162 31.513 9.465 1.00 0.00 H new ATOM 76 N ARG A 6 24.557 36.513 9.345 1.00 0.00 N ATOM 77 CA ARG A 6 25.268 37.800 9.269 1.00 0.00 C ATOM 78 C ARG A 6 25.692 38.321 10.644 1.00 0.00 C ATOM 79 O ARG A 6 26.830 38.740 10.817 1.00 0.00 O ATOM 80 CB ARG A 6 24.399 38.826 8.528 1.00 0.00 C ATOM 81 CG ARG A 6 24.507 38.688 6.999 1.00 0.00 C ATOM 82 CD ARG A 6 25.887 39.064 6.441 1.00 0.00 C ATOM 83 NE ARG A 6 26.266 40.445 6.797 1.00 0.00 N ATOM 84 CZ ARG A 6 27.464 40.891 7.132 1.00 0.00 C ATOM 85 NH1 ARG A 6 28.515 40.119 7.178 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 27.605 42.154 7.415 1.00 0.00 N ATOM 0 H ARG A 6 23.622 36.527 8.938 1.00 0.00 H new ATOM 0 HA ARG A 6 26.190 37.639 8.711 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.359 38.702 8.829 1.00 0.00 H new ATOM 0 HB3 ARG A 6 24.699 39.832 8.822 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.280 37.659 6.719 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.752 39.320 6.532 1.00 0.00 H new ATOM 0 HD2 ARG A 6 26.635 38.371 6.826 1.00 0.00 H new ATOM 0 HD3 ARG A 6 25.882 38.957 5.356 1.00 0.00 H new ATOM 0 HE ARG A 6 25.516 41.136 6.783 1.00 0.00 H new ATOM 0 HH11 ARG A 6 28.431 39.128 6.950 1.00 0.00 H new ATOM 0 HH12 ARG A 6 29.421 40.506 7.442 1.00 0.00 H new ATOM 0 HH21 ARG A 6 26.799 42.778 7.376 1.00 0.00 H new ATOM 0 HH22 ARG A 6 28.521 42.519 7.676 1.00 0.00 H new ATOM 100 N ARG A 7 24.824 38.193 11.650 1.00 0.00 N ATOM 101 CA ARG A 7 25.136 38.515 13.057 1.00 0.00 C ATOM 102 C ARG A 7 26.260 37.632 13.613 1.00 0.00 C ATOM 103 O ARG A 7 27.158 38.129 14.287 1.00 0.00 O ATOM 104 CB ARG A 7 23.839 38.383 13.864 1.00 0.00 C ATOM 105 CG ARG A 7 23.878 39.102 15.214 1.00 0.00 C ATOM 106 CD ARG A 7 22.512 38.946 15.894 1.00 0.00 C ATOM 107 NE ARG A 7 22.378 39.864 17.032 1.00 0.00 N ATOM 108 CZ ARG A 7 21.707 40.998 17.077 1.00 0.00 C ATOM 109 NH1 ARG A 7 21.026 41.482 16.077 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 21.726 41.673 18.180 1.00 0.00 N ATOM 0 H ARG A 7 23.870 37.859 11.515 1.00 0.00 H new ATOM 0 HA ARG A 7 25.512 39.535 13.131 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.013 38.781 13.275 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.632 37.326 14.031 1.00 0.00 H new ATOM 0 HG2 ARG A 7 24.663 38.683 15.843 1.00 0.00 H new ATOM 0 HG3 ARG A 7 24.112 40.157 15.073 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.719 39.140 15.172 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.388 37.918 16.236 1.00 0.00 H new ATOM 0 HE ARG A 7 22.861 39.592 17.888 1.00 0.00 H new ATOM 0 HH11 ARG A 7 20.990 40.976 15.192 1.00 0.00 H new ATOM 0 HH12 ARG A 7 20.529 42.367 16.179 1.00 0.00 H new ATOM 0 HH21 ARG A 7 22.250 41.324 18.983 1.00 0.00 H new ATOM 0 HH22 ARG A 7 21.217 42.554 18.247 1.00 0.00 H new ATOM 124 N CYS A 8 26.255 36.347 13.259 1.00 0.00 N ATOM 125 CA CYS A 8 27.306 35.399 13.633 1.00 0.00 C ATOM 126 C CYS A 8 28.664 35.757 13.001 1.00 0.00 C ATOM 127 O CYS A 8 29.679 35.744 13.694 1.00 0.00 O ATOM 128 CB CYS A 8 26.847 33.978 13.267 1.00 0.00 C ATOM 129 SG CYS A 8 28.031 32.659 13.623 1.00 0.00 S ATOM 0 H CYS A 8 25.513 35.930 12.698 1.00 0.00 H new ATOM 0 HA CYS A 8 27.466 35.452 14.710 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.922 33.765 13.802 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.613 33.954 12.203 1.00 0.00 H new ATOM 134 N GLU A 9 28.690 36.159 11.725 1.00 0.00 N ATOM 135 CA GLU A 9 29.912 36.608 11.044 1.00 0.00 C ATOM 136 C GLU A 9 30.544 37.811 11.748 1.00 0.00 C ATOM 137 O GLU A 9 31.730 37.774 12.061 1.00 0.00 O ATOM 138 CB GLU A 9 29.635 36.942 9.566 1.00 0.00 C ATOM 139 CG GLU A 9 29.357 35.686 8.731 1.00 0.00 C ATOM 140 CD GLU A 9 29.239 35.964 7.224 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.583 35.041 6.452 1.00 0.00 O ATOM 142 OE2 GLU A 9 28.820 37.073 6.797 1.00 0.00 O1- ATOM 0 H GLU A 9 27.860 36.182 11.132 1.00 0.00 H new ATOM 0 HA GLU A 9 30.621 35.782 11.087 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.781 37.616 9.501 1.00 0.00 H new ATOM 0 HB3 GLU A 9 30.491 37.472 9.148 1.00 0.00 H new ATOM 0 HG2 GLU A 9 30.157 34.965 8.898 1.00 0.00 H new ATOM 0 HG3 GLU A 9 28.433 35.224 9.080 1.00 0.00 H new ATOM 149 N LEU A 10 29.764 38.841 12.084 1.00 0.00 N ATOM 150 CA LEU A 10 30.229 40.055 12.748 1.00 0.00 C ATOM 151 C LEU A 10 30.718 39.799 14.175 1.00 0.00 C ATOM 152 O LEU A 10 31.702 40.395 14.625 1.00 0.00 O ATOM 153 CB LEU A 10 29.034 41.011 12.759 1.00 0.00 C ATOM 154 CG LEU A 10 28.581 41.451 11.379 1.00 0.00 C ATOM 155 CD1 LEU A 10 27.251 42.190 11.455 1.00 0.00 C ATOM 156 CD2 LEU A 10 29.607 42.323 10.656 1.00 0.00 C ATOM 0 H LEU A 10 28.762 38.851 11.895 1.00 0.00 H new ATOM 0 HA LEU A 10 31.086 40.466 12.215 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.200 40.527 13.267 1.00 0.00 H new ATOM 0 HB3 LEU A 10 29.294 41.894 13.343 1.00 0.00 H new ATOM 0 HG LEU A 10 28.465 40.536 10.798 1.00 0.00 H new ATOM 0 HD11 LEU A 10 26.947 42.495 10.454 1.00 0.00 H new ATOM 0 HD12 LEU A 10 26.493 41.532 11.880 1.00 0.00 H new ATOM 0 HD13 LEU A 10 27.360 43.072 12.086 1.00 0.00 H new ATOM 0 HD21 LEU A 10 29.221 42.603 9.676 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.797 43.223 11.241 1.00 0.00 H new ATOM 0 HD23 LEU A 10 30.536 41.766 10.534 1.00 0.00 H new ATOM 168 N SER A 11 30.044 38.874 14.854 1.00 0.00 N ATOM 169 CA SER A 11 30.422 38.364 16.181 1.00 0.00 C ATOM 170 C SER A 11 31.741 37.562 16.165 1.00 0.00 C ATOM 171 O SER A 11 32.490 37.590 17.145 1.00 0.00 O ATOM 172 CB SER A 11 29.247 37.545 16.728 1.00 0.00 C ATOM 173 OG SER A 11 29.549 36.884 17.946 1.00 0.00 O ATOM 0 H SER A 11 29.194 38.442 14.491 1.00 0.00 H new ATOM 0 HA SER A 11 30.623 39.206 16.843 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.393 38.204 16.881 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.950 36.806 15.984 1.00 0.00 H new ATOM 0 HG SER A 11 28.765 36.380 18.248 1.00 0.00 H new ATOM 179 N CYS A 12 32.076 36.884 15.062 1.00 0.00 N ATOM 180 CA CYS A 12 33.392 36.270 14.857 1.00 0.00 C ATOM 181 C CYS A 12 34.443 37.288 14.351 1.00 0.00 C ATOM 182 O CYS A 12 35.618 37.211 14.729 1.00 0.00 O ATOM 183 CB CYS A 12 33.236 35.084 13.893 1.00 0.00 C ATOM 184 SG CYS A 12 32.139 33.760 14.465 1.00 0.00 S ATOM 0 H CYS A 12 31.436 36.745 14.280 1.00 0.00 H new ATOM 0 HA CYS A 12 33.768 35.912 15.815 1.00 0.00 H new ATOM 0 HB2 CYS A 12 32.861 35.458 12.941 1.00 0.00 H new ATOM 0 HB3 CYS A 12 34.222 34.660 13.703 1.00 0.00 H new ATOM 189 N ARG A 13 34.020 38.305 13.579 1.00 0.00 N ATOM 190 CA ARG A 13 34.875 39.375 13.018 1.00 0.00 C ATOM 191 C ARG A 13 35.617 40.157 14.107 1.00 0.00 C ATOM 192 O ARG A 13 36.750 40.576 13.885 1.00 0.00 O ATOM 193 CB ARG A 13 34.027 40.307 12.128 1.00 0.00 C ATOM 194 CG ARG A 13 34.880 41.134 11.155 1.00 0.00 C ATOM 195 CD ARG A 13 34.020 42.086 10.311 1.00 0.00 C ATOM 196 NE ARG A 13 34.840 42.804 9.319 1.00 0.00 N ATOM 197 CZ ARG A 13 34.707 44.057 8.923 1.00 0.00 C ATOM 198 NH1 ARG A 13 33.810 44.877 9.384 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 35.491 44.566 8.023 1.00 0.00 N ATOM 0 H ARG A 13 33.040 38.411 13.317 1.00 0.00 H new ATOM 0 HA ARG A 13 35.645 38.907 12.404 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.312 39.710 11.561 1.00 0.00 H new ATOM 0 HB3 ARG A 13 33.449 40.980 12.761 1.00 0.00 H new ATOM 0 HG2 ARG A 13 35.616 41.710 11.716 1.00 0.00 H new ATOM 0 HG3 ARG A 13 35.433 40.464 10.497 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.240 41.521 9.801 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.520 42.803 10.962 1.00 0.00 H new ATOM 0 HE ARG A 13 35.597 42.272 8.889 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.152 44.564 10.098 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.764 45.833 9.032 1.00 0.00 H new ATOM 0 HH21 ARG A 13 36.227 43.996 7.607 1.00 0.00 H new ATOM 0 HH22 ARG A 13 35.371 45.536 7.732 1.00 0.00 H new ATOM 213 N SER A 14 35.031 40.242 15.305 1.00 0.00 N ATOM 214 CA SER A 14 35.660 40.736 16.543 1.00 0.00 C ATOM 215 C SER A 14 37.054 40.124 16.793 1.00 0.00 C ATOM 216 O SER A 14 37.996 40.834 17.162 1.00 0.00 O ATOM 217 CB SER A 14 34.725 40.375 17.708 1.00 0.00 C ATOM 218 OG SER A 14 35.317 40.597 18.976 1.00 0.00 O ATOM 0 H SER A 14 34.062 39.957 15.449 1.00 0.00 H new ATOM 0 HA SER A 14 35.807 41.812 16.454 1.00 0.00 H new ATOM 0 HB2 SER A 14 33.811 40.964 17.631 1.00 0.00 H new ATOM 0 HB3 SER A 14 34.437 39.327 17.625 1.00 0.00 H new ATOM 0 HG SER A 14 34.681 40.354 19.681 1.00 0.00 H new ATOM 224 N LEU A 15 37.195 38.814 16.555 1.00 0.00 N ATOM 225 CA LEU A 15 38.430 38.036 16.720 1.00 0.00 C ATOM 226 C LEU A 15 39.334 38.077 15.473 1.00 0.00 C ATOM 227 O LEU A 15 40.554 37.933 15.584 1.00 0.00 O ATOM 228 CB LEU A 15 38.061 36.566 17.006 1.00 0.00 C ATOM 229 CG LEU A 15 36.949 36.309 18.037 1.00 0.00 C ATOM 230 CD1 LEU A 15 36.745 34.802 18.180 1.00 0.00 C ATOM 231 CD2 LEU A 15 37.275 36.898 19.410 1.00 0.00 C ATOM 0 H LEU A 15 36.417 38.242 16.228 1.00 0.00 H new ATOM 0 HA LEU A 15 38.984 38.481 17.546 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.763 36.103 16.065 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.961 36.051 17.344 1.00 0.00 H new ATOM 0 HG LEU A 15 36.045 36.798 17.675 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.958 34.609 18.909 1.00 0.00 H new ATOM 0 HD12 LEU A 15 36.458 34.381 17.217 1.00 0.00 H new ATOM 0 HD13 LEU A 15 37.673 34.340 18.516 1.00 0.00 H new ATOM 0 HD21 LEU A 15 36.457 36.688 20.099 1.00 0.00 H new ATOM 0 HD22 LEU A 15 38.194 36.450 19.789 1.00 0.00 H new ATOM 0 HD23 LEU A 15 37.407 37.976 19.321 1.00 0.00 H new ATOM 243 N GLY A 16 38.726 38.242 14.293 1.00 0.00 N ATOM 244 CA GLY A 16 39.388 38.243 12.983 1.00 0.00 C ATOM 245 C GLY A 16 39.033 37.066 12.068 1.00 0.00 C ATOM 246 O GLY A 16 39.761 36.822 11.110 1.00 0.00 O ATOM 0 H GLY A 16 37.719 38.384 14.221 1.00 0.00 H new ATOM 0 HA2 GLY A 16 39.137 39.170 12.468 1.00 0.00 H new ATOM 0 HA3 GLY A 16 40.467 38.247 13.140 1.00 0.00 H new ATOM 250 N LEU A 17 37.972 36.308 12.363 1.00 0.00 N ATOM 251 CA LEU A 17 37.550 35.119 11.604 1.00 0.00 C ATOM 252 C LEU A 17 36.042 35.152 11.305 1.00 0.00 C ATOM 253 O LEU A 17 35.316 35.947 11.900 1.00 0.00 O ATOM 254 CB LEU A 17 38.029 33.813 12.287 1.00 0.00 C ATOM 255 CG LEU A 17 37.951 33.734 13.826 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.805 32.282 14.282 1.00 0.00 C ATOM 257 CD2 LEU A 17 39.226 34.245 14.511 1.00 0.00 C ATOM 0 H LEU A 17 37.364 36.507 13.158 1.00 0.00 H new ATOM 0 HA LEU A 17 38.042 35.137 10.631 1.00 0.00 H new ATOM 0 HB2 LEU A 17 37.444 32.988 11.880 1.00 0.00 H new ATOM 0 HB3 LEU A 17 39.065 33.643 11.995 1.00 0.00 H new ATOM 0 HG LEU A 17 37.095 34.350 14.101 1.00 0.00 H new ATOM 0 HD11 LEU A 17 37.752 32.246 15.370 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.894 31.858 13.860 1.00 0.00 H new ATOM 0 HD13 LEU A 17 38.665 31.706 13.942 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.115 34.166 15.592 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.077 33.645 14.189 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.393 35.287 14.239 1.00 0.00 H new ATOM 269 N LEU A 18 35.566 34.315 10.379 1.00 0.00 N ATOM 270 CA LEU A 18 34.167 34.287 9.939 1.00 0.00 C ATOM 271 C LEU A 18 33.304 33.324 10.771 1.00 0.00 C ATOM 272 O LEU A 18 33.811 32.593 11.624 1.00 0.00 O ATOM 273 CB LEU A 18 34.108 33.997 8.425 1.00 0.00 C ATOM 274 CG LEU A 18 34.625 35.153 7.546 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.739 34.687 6.095 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.701 36.375 7.580 1.00 0.00 C ATOM 0 H LEU A 18 36.151 33.626 9.906 1.00 0.00 H new ATOM 0 HA LEU A 18 33.729 35.270 10.113 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.694 33.103 8.213 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.077 33.776 8.147 1.00 0.00 H new ATOM 0 HG LEU A 18 35.596 35.442 7.947 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.105 35.507 5.477 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.434 33.850 6.035 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.759 34.371 5.736 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.112 37.159 6.944 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.712 36.094 7.217 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.621 36.742 8.603 1.00 0.00 H new ATOM 288 N GLY A 19 31.989 33.355 10.526 1.00 0.00 N ATOM 289 CA GLY A 19 30.970 32.612 11.280 1.00 0.00 C ATOM 290 C GLY A 19 30.153 31.597 10.462 1.00 0.00 C ATOM 291 O GLY A 19 29.989 31.735 9.244 1.00 0.00 O ATOM 0 H GLY A 19 31.591 33.916 9.773 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.461 32.083 12.097 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.282 33.328 11.731 1.00 0.00 H new ATOM 295 N LYS A 20 29.621 30.589 11.164 1.00 0.00 N ATOM 296 CA LYS A 20 28.834 29.440 10.692 1.00 0.00 C ATOM 297 C LYS A 20 27.606 29.240 11.596 1.00 0.00 C ATOM 298 O LYS A 20 27.759 29.109 12.812 1.00 0.00 O ATOM 299 CB LYS A 20 29.764 28.206 10.750 1.00 0.00 C ATOM 300 CG LYS A 20 29.244 26.951 10.031 1.00 0.00 C ATOM 301 CD LYS A 20 29.430 27.067 8.516 1.00 0.00 C ATOM 302 CE LYS A 20 29.009 25.773 7.811 1.00 0.00 C ATOM 303 NZ LYS A 20 29.139 25.871 6.336 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.742 30.553 12.176 1.00 0.00 H new ATOM 0 HA LYS A 20 28.471 29.597 9.676 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.727 28.478 10.318 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.943 27.956 11.796 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.773 26.072 10.399 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.188 26.808 10.261 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.840 27.901 8.136 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.474 27.286 8.290 1.00 0.00 H new ATOM 0 HE2 LYS A 20 29.621 24.948 8.174 1.00 0.00 H new ATOM 0 HE3 LYS A 20 27.976 25.541 8.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 28.844 24.974 5.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 28.535 26.641 5.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.130 26.067 6.087 1.00 0.00 H new ATOM 317 N CYS A 21 26.399 29.194 11.025 1.00 0.00 N ATOM 318 CA CYS A 21 25.191 28.790 11.763 1.00 0.00 C ATOM 319 C CYS A 21 25.132 27.259 11.910 1.00 0.00 C ATOM 320 O CYS A 21 25.298 26.535 10.928 1.00 0.00 O ATOM 321 CB CYS A 21 23.918 29.334 11.101 1.00 0.00 C ATOM 322 SG CYS A 21 23.534 31.074 11.458 1.00 0.00 S ATOM 0 H CYS A 21 26.228 29.433 10.048 1.00 0.00 H new ATOM 0 HA CYS A 21 25.247 29.226 12.761 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.011 29.215 10.022 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.074 28.721 11.418 1.00 0.00 H new ATOM 327 N ILE A 22 24.893 26.779 13.133 1.00 0.00 N ATOM 328 CA ILE A 22 25.012 25.379 13.560 1.00 0.00 C ATOM 329 C ILE A 22 23.824 24.899 14.426 1.00 0.00 C ATOM 330 O ILE A 22 24.002 24.211 15.433 1.00 0.00 O ATOM 331 CB ILE A 22 26.383 25.155 14.219 1.00 0.00 C ATOM 332 CG1 ILE A 22 26.633 26.096 15.414 1.00 0.00 C ATOM 333 CG2 ILE A 22 27.532 25.244 13.202 1.00 0.00 C ATOM 334 CD1 ILE A 22 27.345 25.351 16.536 1.00 0.00 C ATOM 0 H ILE A 22 24.595 27.388 13.895 1.00 0.00 H new ATOM 0 HA ILE A 22 24.958 24.747 12.673 1.00 0.00 H new ATOM 0 HB ILE A 22 26.360 24.139 14.612 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.234 26.947 15.095 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.685 26.493 15.777 1.00 0.00 H new ATOM 0 HG21 ILE A 22 28.482 25.080 13.711 1.00 0.00 H new ATOM 0 HG22 ILE A 22 27.396 24.484 12.432 1.00 0.00 H new ATOM 0 HG23 ILE A 22 27.534 26.231 12.741 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.514 26.029 17.373 1.00 0.00 H new ATOM 0 HD12 ILE A 22 26.729 24.515 16.866 1.00 0.00 H new ATOM 0 HD13 ILE A 22 28.302 24.976 16.174 1.00 0.00 H new ATOM 346 N GLY A 23 22.598 25.266 14.049 1.00 0.00 N ATOM 347 CA GLY A 23 21.349 24.779 14.649 1.00 0.00 C ATOM 348 C GLY A 23 20.846 25.697 15.759 1.00 0.00 C ATOM 349 O GLY A 23 21.062 25.432 16.941 1.00 0.00 O ATOM 0 H GLY A 23 22.439 25.932 13.293 1.00 0.00 H new ATOM 0 HA2 GLY A 23 20.585 24.695 13.876 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.507 23.778 15.051 1.00 0.00 H new ATOM 353 N GLU A 24 20.215 26.811 15.370 1.00 0.00 N ATOM 354 CA GLU A 24 19.831 27.936 16.248 1.00 0.00 C ATOM 355 C GLU A 24 21.025 28.633 16.947 1.00 0.00 C ATOM 356 O GLU A 24 20.829 29.520 17.784 1.00 0.00 O ATOM 357 CB GLU A 24 18.737 27.521 17.258 1.00 0.00 C ATOM 358 CG GLU A 24 17.522 26.806 16.641 1.00 0.00 C ATOM 359 CD GLU A 24 16.418 26.597 17.685 1.00 0.00 C ATOM 360 OE1 GLU A 24 16.276 25.476 18.228 1.00 0.00 O ATOM 361 OE2 GLU A 24 15.691 27.565 18.005 1.00 0.00 O1- ATOM 0 H GLU A 24 19.945 26.965 14.399 1.00 0.00 H new ATOM 0 HA GLU A 24 19.411 28.691 15.583 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.184 26.866 18.006 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.389 28.412 17.781 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.134 27.393 15.809 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.830 25.843 16.235 1.00 0.00 H new ATOM 368 N LYS A 25 22.261 28.252 16.596 1.00 0.00 N ATOM 369 CA LYS A 25 23.531 28.603 17.255 1.00 0.00 C ATOM 370 C LYS A 25 24.605 29.052 16.259 1.00 0.00 C ATOM 371 O LYS A 25 24.467 28.829 15.059 1.00 0.00 O ATOM 372 CB LYS A 25 24.049 27.376 18.024 1.00 0.00 C ATOM 373 CG LYS A 25 23.244 27.019 19.277 1.00 0.00 C ATOM 374 CD LYS A 25 23.984 25.875 19.979 1.00 0.00 C ATOM 375 CE LYS A 25 23.289 25.435 21.269 1.00 0.00 C ATOM 376 NZ LYS A 25 23.909 24.201 21.802 1.00 0.00 N1+ ATOM 0 H LYS A 25 22.413 27.648 15.788 1.00 0.00 H new ATOM 0 HA LYS A 25 23.333 29.438 17.927 1.00 0.00 H new ATOM 0 HB2 LYS A 25 24.050 26.517 17.353 1.00 0.00 H new ATOM 0 HB3 LYS A 25 25.084 27.556 18.313 1.00 0.00 H new ATOM 0 HG2 LYS A 25 23.156 27.882 19.937 1.00 0.00 H new ATOM 0 HG3 LYS A 25 22.231 26.716 19.011 1.00 0.00 H new ATOM 0 HD2 LYS A 25 24.059 25.024 19.301 1.00 0.00 H new ATOM 0 HD3 LYS A 25 25.002 26.191 20.207 1.00 0.00 H new ATOM 0 HE2 LYS A 25 23.353 26.230 22.012 1.00 0.00 H new ATOM 0 HE3 LYS A 25 22.230 25.262 21.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 23.423 23.919 22.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 23.826 23.439 21.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 24.914 24.377 22.005 1.00 0.00 H new ATOM 390 N CYS A 26 25.701 29.609 16.769 1.00 0.00 N ATOM 391 CA CYS A 26 26.803 30.205 16.007 1.00 0.00 C ATOM 392 C CYS A 26 28.185 29.695 16.463 1.00 0.00 C ATOM 393 O CYS A 26 28.482 29.687 17.660 1.00 0.00 O ATOM 394 CB CYS A 26 26.709 31.728 16.188 1.00 0.00 C ATOM 395 SG CYS A 26 28.150 32.688 15.647 1.00 0.00 S ATOM 0 H CYS A 26 25.855 29.661 17.776 1.00 0.00 H new ATOM 0 HA CYS A 26 26.709 29.920 14.959 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.835 32.085 15.643 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.534 31.938 17.243 1.00 0.00 H new ATOM 400 N GLU A 27 29.061 29.341 15.517 1.00 0.00 N ATOM 401 CA GLU A 27 30.490 29.066 15.758 1.00 0.00 C ATOM 402 C GLU A 27 31.379 29.717 14.681 1.00 0.00 C ATOM 403 O GLU A 27 30.883 30.128 13.632 1.00 0.00 O ATOM 404 CB GLU A 27 30.757 27.558 15.946 1.00 0.00 C ATOM 405 CG GLU A 27 30.810 26.706 14.667 1.00 0.00 C ATOM 406 CD GLU A 27 31.165 25.234 14.957 1.00 0.00 C ATOM 407 OE1 GLU A 27 30.903 24.717 16.071 1.00 0.00 O ATOM 408 OE2 GLU A 27 31.722 24.556 14.058 1.00 0.00 O1- ATOM 0 H GLU A 27 28.795 29.234 14.538 1.00 0.00 H new ATOM 0 HA GLU A 27 30.769 29.535 16.701 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.704 27.442 16.472 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.980 27.152 16.594 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.845 26.752 14.163 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.547 27.127 13.983 1.00 0.00 H new ATOM 415 N CYS A 28 32.685 29.840 14.937 1.00 0.00 N ATOM 416 CA CYS A 28 33.625 30.571 14.075 1.00 0.00 C ATOM 417 C CYS A 28 34.658 29.646 13.405 1.00 0.00 C ATOM 418 O CYS A 28 34.838 28.502 13.832 1.00 0.00 O ATOM 419 CB CYS A 28 34.309 31.691 14.874 1.00 0.00 C ATOM 420 SG CYS A 28 33.231 32.763 15.863 1.00 0.00 S ATOM 0 H CYS A 28 33.127 29.430 15.760 1.00 0.00 H new ATOM 0 HA CYS A 28 33.049 31.017 13.264 1.00 0.00 H new ATOM 0 HB2 CYS A 28 35.040 31.235 15.542 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.863 32.318 14.175 1.00 0.00 H new ATOM 425 N VAL A 29 35.366 30.145 12.379 1.00 0.00 N ATOM 426 CA VAL A 29 36.300 29.352 11.545 1.00 0.00 C ATOM 427 C VAL A 29 37.804 29.682 11.727 1.00 0.00 C ATOM 428 O VAL A 29 38.370 30.442 10.942 1.00 0.00 O ATOM 429 CB VAL A 29 35.848 29.332 10.071 1.00 0.00 C ATOM 430 CG1 VAL A 29 34.543 28.529 9.954 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.612 30.704 9.433 1.00 0.00 C ATOM 0 H VAL A 29 35.309 31.124 12.097 1.00 0.00 H new ATOM 0 HA VAL A 29 36.235 28.333 11.927 1.00 0.00 H new ATOM 0 HB VAL A 29 36.679 28.880 9.529 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.219 28.512 8.914 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.711 27.509 10.299 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.772 28.996 10.567 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.298 30.574 8.397 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.835 31.233 9.985 1.00 0.00 H new ATOM 0 HG23 VAL A 29 36.535 31.283 9.462 1.00 0.00 H new ATOM 441 N PRO A 30 38.498 29.109 12.736 1.00 0.00 N ATOM 442 CA PRO A 30 39.925 29.336 13.039 1.00 0.00 C ATOM 443 C PRO A 30 40.904 28.523 12.154 1.00 0.00 C ATOM 444 O PRO A 30 41.884 27.955 12.652 1.00 0.00 O ATOM 445 CB PRO A 30 40.049 28.999 14.534 1.00 0.00 C ATOM 446 CG PRO A 30 39.082 27.829 14.663 1.00 0.00 C ATOM 447 CD PRO A 30 37.922 28.273 13.782 1.00 0.00 C ATOM 0 HA PRO A 30 40.216 30.362 12.815 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.067 28.722 14.809 1.00 0.00 H new ATOM 0 HB3 PRO A 30 39.764 29.838 15.169 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.524 26.895 14.315 1.00 0.00 H new ATOM 0 HG3 PRO A 30 38.771 27.669 15.696 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.408 27.413 13.353 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.184 28.828 14.361 1.00 0.00 H new ATOM 455 N TYR A 31 40.640 28.447 10.847 1.00 0.00 N ATOM 456 CA TYR A 31 41.395 27.648 9.861 1.00 0.00 C ATOM 457 C TYR A 31 42.895 27.980 9.771 1.00 0.00 C ATOM 458 O TYR A 31 43.689 27.016 9.647 1.00 0.00 O ATOM 459 CB TYR A 31 40.720 27.775 8.484 1.00 0.00 C ATOM 460 CG TYR A 31 39.260 27.352 8.361 1.00 0.00 C ATOM 461 CD1 TYR A 31 38.653 26.468 9.283 1.00 0.00 C ATOM 462 CD2 TYR A 31 38.515 27.809 7.260 1.00 0.00 C ATOM 463 CE1 TYR A 31 37.321 26.056 9.101 1.00 0.00 C ATOM 464 CE2 TYR A 31 37.184 27.382 7.062 1.00 0.00 C ATOM 465 CZ TYR A 31 36.579 26.507 7.983 1.00 0.00 C ATOM 466 OH TYR A 31 35.306 26.071 7.788 1.00 0.00 O ATOM 467 OXT TYR A 31 43.292 29.166 9.838 1.00 0.00 O1- ATOM 0 H TYR A 31 39.865 28.958 10.424 1.00 0.00 H new ATOM 0 HA TYR A 31 41.365 26.617 10.212 1.00 0.00 H new ATOM 0 HB2 TYR A 31 40.793 28.816 8.171 1.00 0.00 H new ATOM 0 HB3 TYR A 31 41.299 27.187 7.773 1.00 0.00 H new ATOM 0 HD1 TYR A 31 39.216 26.107 10.131 1.00 0.00 H new ATOM 0 HD2 TYR A 31 38.966 28.494 6.558 1.00 0.00 H new ATOM 0 HE1 TYR A 31 36.862 25.392 9.818 1.00 0.00 H new ATOM 0 HE2 TYR A 31 36.629 27.728 6.202 1.00 0.00 H new ATOM 0 HH TYR A 31 34.941 26.479 6.975 1.00 0.00 H new