USER MOD reduce.3.24.130724 H: found=0, std=0, add=408, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 408 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 22 GLN : amide:sc= -0.509 K(o=-0.56,f=-0.026) USER MOD Set 1.2: A 39 LYS NZ :NH3+ 165:sc= -0.0472 (180deg=-0.291) USER MOD Set 2.1: A 14 GLN : amide:sc= -3.64! K(o=-7!,f=-1.2) USER MOD Set 2.2: A 18 THR OG1 : rot 147:sc= 0.755 USER MOD Set 2.3: A 45 GLN : amide:sc= -4.08! K(o=-7!,f=-0.84) USER MOD Single : A 1 GLY N :NH3+ -141:sc= 0.0271 (180deg=0) USER MOD Single : A 6 SER OG : rot 38:sc= 0.732 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 111:sc= 1.31 USER MOD Single : A 19 LYS NZ :NH3+ -165:sc= -0.0486 (180deg=-0.3) USER MOD Single : A 24 GLN : amide:sc= -5.17! K(o=-5.2!,f=-0.36) USER MOD Single : A 26 ASN : amide:sc= -0.108 X(o=-0.11,f=-0.091) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -132:sc=-0.00745 (180deg=-0.258) USER MOD Single : A 36 SER OG : rot 43:sc= 0.434 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.767 K(o=-0.77,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.874 21.515 8.772 1.00 0.00 N ATOM 2 CA GLY A 1 2.287 21.522 8.305 1.00 0.00 C ATOM 3 C GLY A 1 2.486 22.387 7.076 1.00 0.00 C ATOM 4 O GLY A 1 1.748 23.349 6.860 1.00 0.00 O ATOM 0 H1 GLY A 1 0.852 21.531 9.812 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.382 22.353 8.402 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.399 20.656 8.429 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.930 21.883 9.108 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.598 20.501 8.082 1.00 0.00 H new ATOM 10 N ARG A 2 3.485 22.045 6.269 1.00 0.00 N ATOM 11 CA ARG A 2 3.778 22.797 5.053 1.00 0.00 C ATOM 12 C ARG A 2 2.988 22.249 3.869 1.00 0.00 C ATOM 13 O ARG A 2 2.168 22.953 3.281 1.00 0.00 O ATOM 14 CB ARG A 2 5.276 22.751 4.748 1.00 0.00 C ATOM 15 CG ARG A 2 6.131 23.452 5.790 1.00 0.00 C ATOM 16 CD ARG A 2 7.613 23.263 5.515 1.00 0.00 C ATOM 17 NE ARG A 2 8.015 21.861 5.619 1.00 0.00 N ATOM 18 CZ ARG A 2 9.260 21.436 5.428 1.00 0.00 C ATOM 19 NH1 ARG A 2 10.219 22.299 5.120 1.00 0.00 N ATOM 20 NH2 ARG A 2 9.547 20.146 5.545 1.00 0.00 N ATOM 0 H ARG A 2 4.105 21.252 6.434 1.00 0.00 H new ATOM 0 HA ARG A 2 3.480 23.833 5.216 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.591 21.710 4.672 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.454 23.210 3.775 1.00 0.00 H new ATOM 0 HG2 ARG A 2 5.895 24.516 5.800 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.891 23.063 6.780 1.00 0.00 H new ATOM 0 HD2 ARG A 2 7.847 23.634 4.517 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.192 23.859 6.220 1.00 0.00 H new ATOM 0 HE ARG A 2 7.301 21.171 5.851 1.00 0.00 H new ATOM 0 HH11 ARG A 2 10.002 23.292 5.029 1.00 0.00 H new ATOM 0 HH12 ARG A 2 11.173 21.970 4.974 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.812 19.479 5.782 1.00 0.00 H new ATOM 0 HH22 ARG A 2 10.503 19.821 5.398 1.00 0.00 H new ATOM 34 N ARG A 3 3.243 20.991 3.526 1.00 0.00 N ATOM 35 CA ARG A 3 2.557 20.349 2.410 1.00 0.00 C ATOM 36 C ARG A 3 2.252 18.889 2.725 1.00 0.00 C ATOM 37 O ARG A 3 3.111 18.156 3.216 1.00 0.00 O ATOM 38 CB ARG A 3 3.404 20.439 1.138 1.00 0.00 C ATOM 39 CG ARG A 3 3.603 21.859 0.635 1.00 0.00 C ATOM 40 CD ARG A 3 4.474 21.891 -0.611 1.00 0.00 C ATOM 41 NE ARG A 3 3.869 21.160 -1.723 1.00 0.00 N ATOM 42 CZ ARG A 3 4.534 20.793 -2.816 1.00 0.00 C ATOM 43 NH1 ARG A 3 5.823 21.079 -2.940 1.00 0.00 N ATOM 44 NH2 ARG A 3 3.909 20.138 -3.785 1.00 0.00 N ATOM 0 H ARG A 3 3.919 20.396 4.004 1.00 0.00 H new ATOM 0 HA ARG A 3 1.615 20.874 2.249 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.379 19.991 1.329 1.00 0.00 H new ATOM 0 HB3 ARG A 3 2.930 19.849 0.354 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.634 22.307 0.415 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.063 22.462 1.418 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.644 22.926 -0.908 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.449 21.461 -0.382 1.00 0.00 H new ATOM 0 HE ARG A 3 2.880 20.917 -1.658 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.308 21.582 -2.196 1.00 0.00 H new ATOM 0 HH12 ARG A 3 6.330 20.796 -3.779 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.918 19.915 -3.693 1.00 0.00 H new ATOM 0 HH22 ARG A 3 4.419 19.857 -4.622 1.00 0.00 H new ATOM 58 N ARG A 4 1.022 18.473 2.439 1.00 0.00 N ATOM 59 CA ARG A 4 0.600 17.100 2.689 1.00 0.00 C ATOM 60 C ARG A 4 1.060 16.179 1.563 1.00 0.00 C ATOM 61 O ARG A 4 1.022 14.955 1.694 1.00 0.00 O ATOM 62 CB ARG A 4 -0.921 17.028 2.836 1.00 0.00 C ATOM 63 CG ARG A 4 -1.459 17.843 4.002 1.00 0.00 C ATOM 64 CD ARG A 4 -1.053 17.241 5.337 1.00 0.00 C ATOM 65 NE ARG A 4 -1.679 15.941 5.562 1.00 0.00 N ATOM 66 CZ ARG A 4 -1.323 15.108 6.536 1.00 0.00 C ATOM 67 NH1 ARG A 4 -0.348 15.437 7.373 1.00 0.00 N ATOM 68 NH2 ARG A 4 -1.942 13.944 6.673 1.00 0.00 N ATOM 0 H ARG A 4 0.300 19.068 2.034 1.00 0.00 H new ATOM 0 HA ARG A 4 1.061 16.767 3.619 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.384 17.379 1.914 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.216 15.987 2.964 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.087 18.865 3.935 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.546 17.894 3.940 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.031 17.133 5.371 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -1.331 17.922 6.142 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.432 15.655 4.936 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.132 16.331 7.271 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.078 14.796 8.119 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.692 13.687 6.031 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.668 13.306 7.420 1.00 0.00 H new ATOM 82 N ARG A 5 1.493 16.777 0.457 1.00 0.00 N ATOM 83 CA ARG A 5 1.965 16.013 -0.691 1.00 0.00 C ATOM 84 C ARG A 5 3.240 15.254 -0.338 1.00 0.00 C ATOM 85 O ARG A 5 3.525 14.196 -0.901 1.00 0.00 O ATOM 86 CB ARG A 5 2.225 16.945 -1.877 1.00 0.00 C ATOM 87 CG ARG A 5 2.470 16.215 -3.187 1.00 0.00 C ATOM 88 CD ARG A 5 1.186 15.615 -3.740 1.00 0.00 C ATOM 89 NE ARG A 5 0.181 16.639 -4.017 1.00 0.00 N ATOM 90 CZ ARG A 5 -0.790 16.497 -4.915 1.00 0.00 C ATOM 91 NH1 ARG A 5 -0.891 15.377 -5.617 1.00 0.00 N ATOM 92 NH2 ARG A 5 -1.661 17.478 -5.111 1.00 0.00 N ATOM 0 H ARG A 5 1.526 17.789 0.332 1.00 0.00 H new ATOM 0 HA ARG A 5 1.194 15.294 -0.967 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.371 17.612 -1.997 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.089 17.571 -1.653 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.893 16.906 -3.916 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.205 15.425 -3.032 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.407 15.066 -4.655 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.784 14.896 -3.026 1.00 0.00 H new ATOM 0 HE ARG A 5 0.227 17.512 -3.492 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.223 14.621 -5.469 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.637 15.272 -6.305 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.586 18.341 -4.573 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.405 17.369 -5.800 1.00 0.00 H new ATOM 106 N SER A 6 4.003 15.807 0.601 1.00 0.00 N ATOM 107 CA SER A 6 5.249 15.192 1.043 1.00 0.00 C ATOM 108 C SER A 6 5.409 15.330 2.553 1.00 0.00 C ATOM 109 O SER A 6 5.971 16.311 3.043 1.00 0.00 O ATOM 110 CB SER A 6 6.440 15.835 0.328 1.00 0.00 C ATOM 111 OG SER A 6 6.485 17.231 0.564 1.00 0.00 O ATOM 0 H SER A 6 3.778 16.684 1.072 1.00 0.00 H new ATOM 0 HA SER A 6 5.217 14.132 0.793 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.366 15.375 0.673 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.370 15.646 -0.743 1.00 0.00 H new ATOM 0 HG SER A 6 6.226 17.415 1.491 1.00 0.00 H new ATOM 117 N VAL A 7 4.911 14.341 3.288 1.00 0.00 N ATOM 118 CA VAL A 7 4.993 14.354 4.745 1.00 0.00 C ATOM 119 C VAL A 7 6.419 14.063 5.211 1.00 0.00 C ATOM 120 O VAL A 7 7.374 14.208 4.447 1.00 0.00 O ATOM 121 CB VAL A 7 4.029 13.326 5.383 1.00 0.00 C ATOM 122 CG1 VAL A 7 3.414 13.888 6.657 1.00 0.00 C ATOM 123 CG2 VAL A 7 2.938 12.916 4.402 1.00 0.00 C ATOM 0 H VAL A 7 4.446 13.520 2.899 1.00 0.00 H new ATOM 0 HA VAL A 7 4.700 15.352 5.070 1.00 0.00 H new ATOM 0 HB VAL A 7 4.607 12.437 5.638 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.739 13.151 7.091 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.204 14.121 7.371 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.858 14.796 6.423 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.275 12.193 4.877 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.365 13.795 4.107 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.393 12.466 3.519 1.00 0.00 H new ATOM 133 N GLN A 8 6.555 13.656 6.469 1.00 0.00 N ATOM 134 CA GLN A 8 7.859 13.346 7.048 1.00 0.00 C ATOM 135 C GLN A 8 8.323 11.950 6.649 1.00 0.00 C ATOM 136 O GLN A 8 8.997 11.260 7.415 1.00 0.00 O ATOM 137 CB GLN A 8 7.783 13.449 8.568 1.00 0.00 C ATOM 138 CG GLN A 8 6.752 12.514 9.178 1.00 0.00 C ATOM 139 CD GLN A 8 6.614 12.696 10.677 1.00 0.00 C ATOM 140 OE1 GLN A 8 5.798 13.492 11.143 1.00 0.00 O ATOM 141 NE2 GLN A 8 7.413 11.960 11.439 1.00 0.00 N ATOM 0 H GLN A 8 5.773 13.532 7.112 1.00 0.00 H new ATOM 0 HA GLN A 8 8.582 14.066 6.665 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.763 13.226 8.991 1.00 0.00 H new ATOM 0 HB3 GLN A 8 7.543 14.475 8.845 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.786 12.686 8.704 1.00 0.00 H new ATOM 0 HG3 GLN A 8 7.032 11.482 8.965 1.00 0.00 H new ATOM 0 HE21 GLN A 8 8.074 11.313 11.009 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.366 12.041 12.455 1.00 0.00 H new ATOM 150 N TRP A 9 7.956 11.546 5.446 1.00 0.00 N ATOM 151 CA TRP A 9 8.316 10.233 4.928 1.00 0.00 C ATOM 152 C TRP A 9 8.551 10.300 3.435 1.00 0.00 C ATOM 153 O TRP A 9 8.854 11.353 2.878 1.00 0.00 O ATOM 154 CB TRP A 9 7.194 9.226 5.214 1.00 0.00 C ATOM 155 CG TRP A 9 5.957 9.452 4.387 1.00 0.00 C ATOM 156 CD1 TRP A 9 5.590 10.605 3.754 1.00 0.00 C ATOM 157 CD2 TRP A 9 4.937 8.495 4.091 1.00 0.00 C ATOM 158 NE1 TRP A 9 4.398 10.431 3.104 1.00 0.00 N ATOM 159 CE2 TRP A 9 3.976 9.146 3.292 1.00 0.00 C ATOM 160 CE3 TRP A 9 4.739 7.156 4.428 1.00 0.00 C ATOM 161 CZ2 TRP A 9 2.837 8.501 2.826 1.00 0.00 C ATOM 162 CZ3 TRP A 9 3.606 6.517 3.961 1.00 0.00 C ATOM 163 CH2 TRP A 9 2.667 7.192 3.169 1.00 0.00 C ATOM 0 H TRP A 9 7.404 12.113 4.802 1.00 0.00 H new ATOM 0 HA TRP A 9 9.232 9.911 5.423 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.566 8.218 5.029 1.00 0.00 H new ATOM 0 HB3 TRP A 9 6.930 9.279 6.270 1.00 0.00 H new ATOM 0 HD1 TRP A 9 6.159 11.523 3.765 1.00 0.00 H new ATOM 0 HE1 TRP A 9 3.905 11.145 2.567 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.456 6.630 5.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.112 9.018 2.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.441 5.479 4.211 1.00 0.00 H new ATOM 0 HH2 TRP A 9 1.790 6.664 2.823 1.00 0.00 H new ATOM 174 N CYS A 10 8.403 9.155 2.807 1.00 0.00 N ATOM 175 CA CYS A 10 8.539 9.040 1.382 1.00 0.00 C ATOM 176 C CYS A 10 7.155 8.846 0.783 1.00 0.00 C ATOM 177 O CYS A 10 6.297 9.725 0.866 1.00 0.00 O ATOM 178 CB CYS A 10 9.467 7.868 1.054 1.00 0.00 C ATOM 179 SG CYS A 10 9.858 7.663 -0.710 1.00 0.00 S ATOM 0 H CYS A 10 8.184 8.277 3.277 1.00 0.00 H new ATOM 0 HA CYS A 10 8.981 9.941 0.957 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.399 7.998 1.604 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.008 6.949 1.418 1.00 0.00 H new ATOM 184 N ALA A 11 6.956 7.700 0.183 1.00 0.00 N ATOM 185 CA ALA A 11 5.682 7.343 -0.411 1.00 0.00 C ATOM 186 C ALA A 11 5.512 5.838 -0.336 1.00 0.00 C ATOM 187 O ALA A 11 4.822 5.230 -1.156 1.00 0.00 O ATOM 188 CB ALA A 11 5.587 7.843 -1.838 1.00 0.00 C ATOM 0 H ALA A 11 7.674 6.981 0.090 1.00 0.00 H new ATOM 0 HA ALA A 11 4.874 7.821 0.143 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.622 7.561 -2.259 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.685 8.928 -1.851 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.385 7.399 -2.433 1.00 0.00 H new ATOM 194 N VAL A 12 6.160 5.252 0.665 1.00 0.00 N ATOM 195 CA VAL A 12 6.134 3.802 0.869 1.00 0.00 C ATOM 196 C VAL A 12 4.732 3.208 0.700 1.00 0.00 C ATOM 197 O VAL A 12 4.588 2.076 0.239 1.00 0.00 O ATOM 198 CB VAL A 12 6.679 3.419 2.260 1.00 0.00 C ATOM 199 CG1 VAL A 12 5.831 4.038 3.358 1.00 0.00 C ATOM 200 CG2 VAL A 12 6.742 1.907 2.414 1.00 0.00 C ATOM 0 H VAL A 12 6.714 5.760 1.354 1.00 0.00 H new ATOM 0 HA VAL A 12 6.778 3.383 0.096 1.00 0.00 H new ATOM 0 HB VAL A 12 7.691 3.813 2.351 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.233 3.755 4.331 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.846 5.124 3.261 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.805 3.680 3.271 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.129 1.658 3.402 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.742 1.488 2.299 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.400 1.491 1.651 1.00 0.00 H new ATOM 210 N SER A 13 3.703 3.966 1.068 1.00 0.00 N ATOM 211 CA SER A 13 2.329 3.483 0.943 1.00 0.00 C ATOM 212 C SER A 13 1.887 3.457 -0.518 1.00 0.00 C ATOM 213 O SER A 13 1.561 4.492 -1.098 1.00 0.00 O ATOM 214 CB SER A 13 1.375 4.355 1.761 1.00 0.00 C ATOM 215 OG SER A 13 1.678 4.283 3.143 1.00 0.00 O ATOM 0 H SER A 13 3.791 4.907 1.451 1.00 0.00 H new ATOM 0 HA SER A 13 2.298 2.465 1.331 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.443 5.389 1.424 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.348 4.032 1.593 1.00 0.00 H new ATOM 0 HG SER A 13 2.041 5.142 3.443 1.00 0.00 H new ATOM 221 N GLN A 14 1.880 2.262 -1.103 1.00 0.00 N ATOM 222 CA GLN A 14 1.477 2.089 -2.494 1.00 0.00 C ATOM 223 C GLN A 14 0.609 0.840 -2.654 1.00 0.00 C ATOM 224 O GLN A 14 0.679 -0.076 -1.834 1.00 0.00 O ATOM 225 CB GLN A 14 2.712 2.004 -3.396 1.00 0.00 C ATOM 226 CG GLN A 14 3.444 3.330 -3.534 1.00 0.00 C ATOM 227 CD GLN A 14 4.657 3.239 -4.438 1.00 0.00 C ATOM 228 OE1 GLN A 14 4.557 3.419 -5.651 1.00 0.00 O ATOM 229 NE2 GLN A 14 5.815 2.965 -3.847 1.00 0.00 N ATOM 0 H GLN A 14 2.150 1.398 -0.633 1.00 0.00 H new ATOM 0 HA GLN A 14 0.885 2.954 -2.793 1.00 0.00 H new ATOM 0 HB2 GLN A 14 3.397 1.258 -2.994 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.409 1.659 -4.385 1.00 0.00 H new ATOM 0 HG2 GLN A 14 2.758 4.079 -3.928 1.00 0.00 H new ATOM 0 HG3 GLN A 14 3.757 3.672 -2.547 1.00 0.00 H new ATOM 0 HE21 GLN A 14 5.851 2.823 -2.838 1.00 0.00 H new ATOM 0 HE22 GLN A 14 6.668 2.897 -4.403 1.00 0.00 H new ATOM 238 N PRO A 15 -0.227 0.785 -3.710 1.00 0.00 N ATOM 239 CA PRO A 15 -1.116 -0.356 -3.958 1.00 0.00 C ATOM 240 C PRO A 15 -0.373 -1.689 -3.978 1.00 0.00 C ATOM 241 O PRO A 15 -0.423 -2.447 -3.010 1.00 0.00 O ATOM 242 CB PRO A 15 -1.735 -0.056 -5.333 1.00 0.00 C ATOM 243 CG PRO A 15 -0.906 1.040 -5.913 1.00 0.00 C ATOM 244 CD PRO A 15 -0.372 1.818 -4.746 1.00 0.00 C ATOM 0 HA PRO A 15 -1.857 -0.462 -3.165 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.720 -0.939 -5.971 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.777 0.249 -5.236 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.094 0.636 -6.517 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.503 1.677 -6.566 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.580 2.295 -4.979 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.057 2.608 -4.438 1.00 0.00 H new ATOM 252 N GLU A 16 0.316 -1.970 -5.081 1.00 0.00 N ATOM 253 CA GLU A 16 1.063 -3.217 -5.210 1.00 0.00 C ATOM 254 C GLU A 16 2.030 -3.162 -6.390 1.00 0.00 C ATOM 255 O GLU A 16 2.679 -4.155 -6.718 1.00 0.00 O ATOM 256 CB GLU A 16 0.105 -4.401 -5.374 1.00 0.00 C ATOM 257 CG GLU A 16 -0.599 -4.445 -6.722 1.00 0.00 C ATOM 258 CD GLU A 16 -1.481 -3.236 -6.966 1.00 0.00 C ATOM 259 OE1 GLU A 16 -2.636 -3.239 -6.492 1.00 0.00 O ATOM 260 OE2 GLU A 16 -1.015 -2.287 -7.632 1.00 0.00 O ATOM 0 H GLU A 16 0.372 -1.355 -5.893 1.00 0.00 H new ATOM 0 HA GLU A 16 1.644 -3.353 -4.298 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.662 -5.328 -5.236 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.646 -4.360 -4.585 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.147 -4.510 -7.514 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.206 -5.349 -6.780 1.00 0.00 H new ATOM 267 N ALA A 17 2.124 -1.996 -7.023 1.00 0.00 N ATOM 268 CA ALA A 17 3.011 -1.819 -8.166 1.00 0.00 C ATOM 269 C ALA A 17 4.431 -1.514 -7.718 1.00 0.00 C ATOM 270 O ALA A 17 5.322 -1.293 -8.539 1.00 0.00 O ATOM 271 CB ALA A 17 2.496 -0.714 -9.068 1.00 0.00 C ATOM 0 H ALA A 17 1.597 -1.162 -6.764 1.00 0.00 H new ATOM 0 HA ALA A 17 3.027 -2.754 -8.726 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.169 -0.594 -9.917 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.500 -0.973 -9.428 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.448 0.220 -8.508 1.00 0.00 H new ATOM 277 N THR A 18 4.630 -1.502 -6.412 1.00 0.00 N ATOM 278 CA THR A 18 5.940 -1.227 -5.839 1.00 0.00 C ATOM 279 C THR A 18 6.150 -2.037 -4.569 1.00 0.00 C ATOM 280 O THR A 18 7.283 -2.310 -4.172 1.00 0.00 O ATOM 281 CB THR A 18 6.115 0.269 -5.520 1.00 0.00 C ATOM 282 OG1 THR A 18 5.723 1.062 -6.647 1.00 0.00 O ATOM 283 CG2 THR A 18 7.561 0.576 -5.160 1.00 0.00 C ATOM 0 H THR A 18 3.899 -1.680 -5.724 1.00 0.00 H new ATOM 0 HA THR A 18 6.683 -1.514 -6.583 1.00 0.00 H new ATOM 0 HB THR A 18 5.481 0.513 -4.667 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.339 1.908 -6.334 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.663 1.638 -4.938 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.850 -0.007 -4.285 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.208 0.317 -5.998 1.00 0.00 H new ATOM 291 N LYS A 19 5.047 -2.423 -3.935 1.00 0.00 N ATOM 292 CA LYS A 19 5.109 -3.208 -2.710 1.00 0.00 C ATOM 293 C LYS A 19 5.567 -4.629 -2.999 1.00 0.00 C ATOM 294 O LYS A 19 5.785 -5.407 -2.078 1.00 0.00 O ATOM 295 CB LYS A 19 3.745 -3.224 -2.006 1.00 0.00 C ATOM 296 CG LYS A 19 3.347 -4.592 -1.464 1.00 0.00 C ATOM 297 CD LYS A 19 2.087 -4.535 -0.619 1.00 0.00 C ATOM 298 CE LYS A 19 2.302 -3.744 0.661 1.00 0.00 C ATOM 299 NZ LYS A 19 3.338 -4.366 1.532 1.00 0.00 N ATOM 0 H LYS A 19 4.102 -2.205 -4.250 1.00 0.00 H new ATOM 0 HA LYS A 19 5.837 -2.739 -2.048 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.763 -2.509 -1.183 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.981 -2.885 -2.706 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.192 -5.279 -2.296 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.164 -4.995 -0.866 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.282 -4.080 -1.197 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.769 -5.548 -0.372 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.601 -2.726 0.412 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.362 -3.676 1.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.279 -3.958 2.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.178 -5.392 1.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.281 -4.182 1.135 1.00 0.00 H new ATOM 313 N CYS A 20 5.752 -4.946 -4.274 1.00 0.00 N ATOM 314 CA CYS A 20 6.180 -6.282 -4.675 1.00 0.00 C ATOM 315 C CYS A 20 7.247 -6.789 -3.708 1.00 0.00 C ATOM 316 O CYS A 20 8.439 -6.515 -3.854 1.00 0.00 O ATOM 317 CB CYS A 20 6.689 -6.241 -6.118 1.00 0.00 C ATOM 318 SG CYS A 20 8.082 -7.356 -6.480 1.00 0.00 S ATOM 0 H CYS A 20 5.613 -4.297 -5.049 1.00 0.00 H new ATOM 0 HA CYS A 20 5.341 -6.976 -4.636 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.863 -6.489 -6.785 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.992 -5.220 -6.351 1.00 0.00 H new ATOM 323 N PHE A 21 6.773 -7.514 -2.695 1.00 0.00 N ATOM 324 CA PHE A 21 7.617 -8.031 -1.638 1.00 0.00 C ATOM 325 C PHE A 21 7.366 -9.508 -1.360 1.00 0.00 C ATOM 326 O PHE A 21 6.896 -10.251 -2.219 1.00 0.00 O ATOM 327 CB PHE A 21 7.315 -7.237 -0.377 1.00 0.00 C ATOM 328 CG PHE A 21 8.518 -6.626 0.251 1.00 0.00 C ATOM 329 CD1 PHE A 21 9.638 -7.389 0.530 1.00 0.00 C ATOM 330 CD2 PHE A 21 8.525 -5.286 0.564 1.00 0.00 C ATOM 331 CE1 PHE A 21 10.742 -6.826 1.113 1.00 0.00 C ATOM 332 CE2 PHE A 21 9.624 -4.708 1.149 1.00 0.00 C ATOM 333 CZ PHE A 21 10.741 -5.477 1.429 1.00 0.00 C ATOM 0 H PHE A 21 5.787 -7.756 -2.591 1.00 0.00 H new ATOM 0 HA PHE A 21 8.657 -7.932 -1.948 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.602 -6.448 -0.618 1.00 0.00 H new ATOM 0 HB3 PHE A 21 6.832 -7.893 0.347 1.00 0.00 H new ATOM 0 HD1 PHE A 21 9.642 -8.441 0.285 1.00 0.00 H new ATOM 0 HD2 PHE A 21 7.656 -4.682 0.347 1.00 0.00 H new ATOM 0 HE1 PHE A 21 11.611 -7.432 1.326 1.00 0.00 H new ATOM 0 HE2 PHE A 21 9.618 -3.655 1.390 1.00 0.00 H new ATOM 0 HZ PHE A 21 11.607 -5.027 1.891 1.00 0.00 H new ATOM 343 N GLN A 22 7.668 -9.907 -0.126 1.00 0.00 N ATOM 344 CA GLN A 22 7.495 -11.275 0.314 1.00 0.00 C ATOM 345 C GLN A 22 6.438 -11.332 1.395 1.00 0.00 C ATOM 346 O GLN A 22 6.721 -11.610 2.561 1.00 0.00 O ATOM 347 CB GLN A 22 8.812 -11.839 0.847 1.00 0.00 C ATOM 348 CG GLN A 22 8.715 -13.275 1.337 1.00 0.00 C ATOM 349 CD GLN A 22 9.521 -13.514 2.600 1.00 0.00 C ATOM 350 OE1 GLN A 22 9.016 -13.359 3.711 1.00 0.00 O ATOM 351 NE2 GLN A 22 10.783 -13.892 2.433 1.00 0.00 N ATOM 0 H GLN A 22 8.039 -9.285 0.592 1.00 0.00 H new ATOM 0 HA GLN A 22 7.178 -11.878 -0.537 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.564 -11.784 0.060 1.00 0.00 H new ATOM 0 HB3 GLN A 22 9.161 -11.209 1.665 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.670 -13.522 1.525 1.00 0.00 H new ATOM 0 HG3 GLN A 22 9.065 -13.947 0.554 1.00 0.00 H new ATOM 0 HE21 GLN A 22 11.160 -14.008 1.493 1.00 0.00 H new ATOM 0 HE22 GLN A 22 11.375 -14.066 3.245 1.00 0.00 H new ATOM 360 N TRP A 23 5.222 -11.042 0.992 1.00 0.00 N ATOM 361 CA TRP A 23 4.094 -11.058 1.898 1.00 0.00 C ATOM 362 C TRP A 23 3.979 -12.426 2.558 1.00 0.00 C ATOM 363 O TRP A 23 4.600 -12.681 3.590 1.00 0.00 O ATOM 364 CB TRP A 23 2.811 -10.715 1.143 1.00 0.00 C ATOM 365 CG TRP A 23 3.059 -10.232 -0.251 1.00 0.00 C ATOM 366 CD1 TRP A 23 3.171 -8.946 -0.680 1.00 0.00 C ATOM 367 CD2 TRP A 23 3.254 -11.048 -1.393 1.00 0.00 C ATOM 368 NE1 TRP A 23 3.381 -8.914 -2.035 1.00 0.00 N ATOM 369 CE2 TRP A 23 3.441 -10.199 -2.495 1.00 0.00 C ATOM 370 CE3 TRP A 23 3.279 -12.419 -1.591 1.00 0.00 C ATOM 371 CZ2 TRP A 23 3.645 -10.684 -3.777 1.00 0.00 C ATOM 372 CZ3 TRP A 23 3.487 -12.895 -2.857 1.00 0.00 C ATOM 373 CH2 TRP A 23 3.665 -12.041 -3.937 1.00 0.00 C ATOM 0 H TRP A 23 4.986 -10.789 0.032 1.00 0.00 H new ATOM 0 HA TRP A 23 4.247 -10.309 2.675 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.172 -11.597 1.107 1.00 0.00 H new ATOM 0 HB3 TRP A 23 2.266 -9.949 1.695 1.00 0.00 H new ATOM 0 HD1 TRP A 23 3.104 -8.075 -0.045 1.00 0.00 H new ATOM 0 HE1 TRP A 23 3.476 -8.073 -2.604 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.137 -13.098 -0.763 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 3.783 -10.017 -4.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 3.513 -13.962 -3.020 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.822 -12.457 -4.921 1.00 0.00 H new ATOM 384 N GLN A 24 3.178 -13.304 1.967 1.00 0.00 N ATOM 385 CA GLN A 24 3.001 -14.640 2.506 1.00 0.00 C ATOM 386 C GLN A 24 2.724 -15.665 1.412 1.00 0.00 C ATOM 387 O GLN A 24 2.676 -15.344 0.227 1.00 0.00 O ATOM 388 CB GLN A 24 1.840 -14.654 3.488 1.00 0.00 C ATOM 389 CG GLN A 24 0.510 -14.378 2.817 1.00 0.00 C ATOM 390 CD GLN A 24 -0.669 -14.896 3.617 1.00 0.00 C ATOM 391 OE1 GLN A 24 -1.252 -14.170 4.423 1.00 0.00 O ATOM 392 NE2 GLN A 24 -1.021 -16.158 3.406 1.00 0.00 N ATOM 0 H GLN A 24 2.645 -13.113 1.119 1.00 0.00 H new ATOM 0 HA GLN A 24 3.931 -14.910 3.007 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.799 -15.624 3.984 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.014 -13.907 4.263 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.399 -13.304 2.668 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.504 -14.839 1.829 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.510 -16.724 2.728 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.803 -16.562 3.921 1.00 0.00 H new ATOM 401 N ARG A 25 2.555 -16.901 1.850 1.00 0.00 N ATOM 402 CA ARG A 25 2.217 -18.025 0.973 1.00 0.00 C ATOM 403 C ARG A 25 1.053 -17.686 0.049 1.00 0.00 C ATOM 404 O ARG A 25 1.099 -17.943 -1.149 1.00 0.00 O ATOM 405 CB ARG A 25 1.821 -19.222 1.827 1.00 0.00 C ATOM 406 CG ARG A 25 0.748 -18.868 2.844 1.00 0.00 C ATOM 407 CD ARG A 25 0.668 -19.859 3.987 1.00 0.00 C ATOM 408 NE ARG A 25 -0.271 -19.401 5.008 1.00 0.00 N ATOM 409 CZ ARG A 25 -0.528 -20.068 6.130 1.00 0.00 C ATOM 410 NH1 ARG A 25 0.085 -21.218 6.377 1.00 0.00 N ATOM 411 NH2 ARG A 25 -1.396 -19.584 7.007 1.00 0.00 N ATOM 0 H ARG A 25 2.648 -17.162 2.832 1.00 0.00 H new ATOM 0 HA ARG A 25 3.092 -18.249 0.363 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.459 -20.023 1.182 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.700 -19.603 2.346 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.948 -17.874 3.245 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.219 -18.821 2.343 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.354 -20.832 3.609 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.656 -19.992 4.429 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.758 -18.518 4.852 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.755 -21.593 5.706 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.114 -21.727 7.238 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.868 -18.699 6.822 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.592 -20.097 7.867 1.00 0.00 H new ATOM 425 N ASN A 26 -0.006 -17.154 0.635 1.00 0.00 N ATOM 426 CA ASN A 26 -1.201 -16.778 -0.110 1.00 0.00 C ATOM 427 C ASN A 26 -1.850 -15.548 0.507 1.00 0.00 C ATOM 428 O ASN A 26 -2.893 -15.642 1.154 1.00 0.00 O ATOM 429 CB ASN A 26 -2.198 -17.937 -0.142 1.00 0.00 C ATOM 430 CG ASN A 26 -1.777 -19.038 -1.092 1.00 0.00 C ATOM 431 OD1 ASN A 26 -1.051 -19.958 -0.714 1.00 0.00 O ATOM 432 ND2 ASN A 26 -2.230 -18.949 -2.338 1.00 0.00 N ATOM 0 H ASN A 26 -0.064 -16.970 1.637 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.906 -16.541 -1.132 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.304 -18.349 0.862 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.178 -17.561 -0.438 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.978 -19.660 -3.024 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -2.829 -18.169 -2.608 1.00 0.00 H new ATOM 439 N MET A 27 -1.227 -14.394 0.305 1.00 0.00 N ATOM 440 CA MET A 27 -1.744 -13.150 0.857 1.00 0.00 C ATOM 441 C MET A 27 -3.081 -12.786 0.224 1.00 0.00 C ATOM 442 O MET A 27 -4.105 -12.734 0.905 1.00 0.00 O ATOM 443 CB MET A 27 -0.737 -12.017 0.648 1.00 0.00 C ATOM 444 CG MET A 27 -1.143 -10.712 1.311 1.00 0.00 C ATOM 445 SD MET A 27 -1.268 -10.854 3.104 1.00 0.00 S ATOM 446 CE MET A 27 -1.720 -9.179 3.545 1.00 0.00 C ATOM 0 H MET A 27 -0.367 -14.294 -0.234 1.00 0.00 H new ATOM 0 HA MET A 27 -1.900 -13.293 1.926 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.232 -12.327 1.039 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.610 -11.847 -0.421 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.415 -9.940 1.061 1.00 0.00 H new ATOM 0 HG3 MET A 27 -2.102 -10.387 0.908 1.00 0.00 H new ATOM 0 HE1 MET A 27 -1.835 -9.106 4.626 1.00 0.00 H new ATOM 0 HE2 MET A 27 -0.940 -8.493 3.215 1.00 0.00 H new ATOM 0 HE3 MET A 27 -2.661 -8.917 3.062 1.00 0.00 H new ATOM 456 N ARG A 28 -3.065 -12.535 -1.082 1.00 0.00 N ATOM 457 CA ARG A 28 -4.285 -12.176 -1.799 1.00 0.00 C ATOM 458 C ARG A 28 -4.476 -13.063 -3.029 1.00 0.00 C ATOM 459 O ARG A 28 -4.919 -14.206 -2.912 1.00 0.00 O ATOM 460 CB ARG A 28 -4.253 -10.698 -2.203 1.00 0.00 C ATOM 461 CG ARG A 28 -5.552 -10.204 -2.821 1.00 0.00 C ATOM 462 CD ARG A 28 -6.681 -10.172 -1.803 1.00 0.00 C ATOM 463 NE ARG A 28 -7.949 -9.770 -2.405 1.00 0.00 N ATOM 464 CZ ARG A 28 -9.015 -9.398 -1.702 1.00 0.00 C ATOM 465 NH1 ARG A 28 -8.960 -9.365 -0.377 1.00 0.00 N ATOM 466 NH2 ARG A 28 -10.135 -9.057 -2.324 1.00 0.00 N ATOM 0 H ARG A 28 -2.227 -12.573 -1.662 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.131 -12.336 -1.131 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.027 -10.095 -1.323 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.441 -10.542 -2.913 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.403 -9.205 -3.231 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.829 -10.852 -3.652 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.790 -11.158 -1.352 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.426 -9.481 -1.000 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.021 -9.775 -3.422 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.099 -9.625 0.104 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.779 -9.079 0.160 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.180 -9.080 -3.343 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -10.952 -8.772 -1.784 1.00 0.00 H new ATOM 480 N LYS A 29 -4.134 -12.537 -4.203 1.00 0.00 N ATOM 481 CA LYS A 29 -4.271 -13.284 -5.446 1.00 0.00 C ATOM 482 C LYS A 29 -3.240 -12.828 -6.471 1.00 0.00 C ATOM 483 O LYS A 29 -3.587 -12.279 -7.518 1.00 0.00 O ATOM 484 CB LYS A 29 -5.683 -13.122 -6.013 1.00 0.00 C ATOM 485 CG LYS A 29 -6.719 -14.004 -5.332 1.00 0.00 C ATOM 486 CD LYS A 29 -6.502 -15.473 -5.659 1.00 0.00 C ATOM 487 CE LYS A 29 -7.540 -16.353 -4.984 1.00 0.00 C ATOM 488 NZ LYS A 29 -7.471 -16.252 -3.500 1.00 0.00 N ATOM 0 H LYS A 29 -3.760 -11.595 -4.317 1.00 0.00 H new ATOM 0 HA LYS A 29 -4.096 -14.338 -5.228 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.986 -12.079 -5.917 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.666 -13.352 -7.078 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.669 -13.859 -4.253 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.718 -13.704 -5.648 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.548 -15.617 -6.738 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.505 -15.774 -5.339 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.536 -16.065 -5.322 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.389 -17.390 -5.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.473 -17.206 -3.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.598 -15.758 -3.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.294 -15.721 -3.150 1.00 0.00 H new ATOM 502 N VAL A 30 -1.968 -13.057 -6.161 1.00 0.00 N ATOM 503 CA VAL A 30 -0.883 -12.679 -7.052 1.00 0.00 C ATOM 504 C VAL A 30 -0.919 -13.537 -8.318 1.00 0.00 C ATOM 505 O VAL A 30 -1.807 -14.376 -8.475 1.00 0.00 O ATOM 506 CB VAL A 30 0.483 -12.812 -6.333 1.00 0.00 C ATOM 507 CG1 VAL A 30 1.075 -14.203 -6.509 1.00 0.00 C ATOM 508 CG2 VAL A 30 1.454 -11.738 -6.801 1.00 0.00 C ATOM 0 H VAL A 30 -1.665 -13.504 -5.296 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.012 -11.635 -7.339 1.00 0.00 H new ATOM 0 HB VAL A 30 0.308 -12.665 -5.267 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.033 -14.259 -5.991 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.393 -14.944 -6.092 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.224 -14.404 -7.570 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.404 -11.855 -6.280 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.614 -11.835 -7.875 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.040 -10.753 -6.584 1.00 0.00 H new ATOM 518 N ARG A 31 0.037 -13.322 -9.216 1.00 0.00 N ATOM 519 CA ARG A 31 0.104 -14.075 -10.469 1.00 0.00 C ATOM 520 C ARG A 31 -0.125 -15.567 -10.236 1.00 0.00 C ATOM 521 O ARG A 31 -0.911 -16.200 -10.943 1.00 0.00 O ATOM 522 CB ARG A 31 1.456 -13.856 -11.150 1.00 0.00 C ATOM 523 CG ARG A 31 1.665 -12.434 -11.641 1.00 0.00 C ATOM 524 CD ARG A 31 3.015 -12.268 -12.319 1.00 0.00 C ATOM 525 NE ARG A 31 4.125 -12.521 -11.405 1.00 0.00 N ATOM 526 CZ ARG A 31 5.404 -12.376 -11.738 1.00 0.00 C ATOM 527 NH1 ARG A 31 5.733 -11.981 -12.962 1.00 0.00 N ATOM 528 NH2 ARG A 31 6.356 -12.624 -10.848 1.00 0.00 N ATOM 0 H ARG A 31 0.779 -12.631 -9.101 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.690 -13.707 -11.119 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.252 -14.111 -10.450 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.543 -14.540 -11.994 1.00 0.00 H new ATOM 0 HG2 ARG A 31 0.871 -12.170 -12.340 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.592 -11.744 -10.800 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.081 -12.951 -13.166 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.098 -11.257 -12.718 1.00 0.00 H new ATOM 0 HE ARG A 31 3.907 -12.827 -10.457 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.004 -11.788 -13.649 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.715 -11.870 -13.216 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.107 -12.927 -9.906 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.337 -12.512 -11.106 1.00 0.00 H new ATOM 542 N GLY A 32 0.565 -16.123 -9.247 1.00 0.00 N ATOM 543 CA GLY A 32 0.416 -17.536 -8.936 1.00 0.00 C ATOM 544 C GLY A 32 0.424 -17.800 -7.439 1.00 0.00 C ATOM 545 O GLY A 32 -0.453 -17.313 -6.727 1.00 0.00 O ATOM 0 H GLY A 32 1.226 -15.622 -8.653 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.517 -17.903 -9.363 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.224 -18.097 -9.406 1.00 0.00 H new ATOM 549 N PRO A 33 1.403 -18.572 -6.928 1.00 0.00 N ATOM 550 CA PRO A 33 1.510 -18.873 -5.508 1.00 0.00 C ATOM 551 C PRO A 33 2.355 -17.827 -4.784 1.00 0.00 C ATOM 552 O PRO A 33 3.571 -17.784 -4.957 1.00 0.00 O ATOM 553 CB PRO A 33 2.211 -20.228 -5.508 1.00 0.00 C ATOM 554 CG PRO A 33 3.084 -20.212 -6.721 1.00 0.00 C ATOM 555 CD PRO A 33 2.493 -19.210 -7.688 1.00 0.00 C ATOM 0 HA PRO A 33 0.548 -18.877 -4.995 1.00 0.00 H new ATOM 0 HB2 PRO A 33 2.799 -20.368 -4.601 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.491 -21.045 -5.551 1.00 0.00 H new ATOM 0 HG2 PRO A 33 4.104 -19.935 -6.456 1.00 0.00 H new ATOM 0 HG3 PRO A 33 3.130 -21.202 -7.174 1.00 0.00 H new ATOM 0 HD2 PRO A 33 3.236 -18.479 -8.008 1.00 0.00 H new ATOM 0 HD3 PRO A 33 2.118 -19.698 -8.588 1.00 0.00 H new ATOM 563 N PRO A 34 1.725 -16.961 -3.969 1.00 0.00 N ATOM 564 CA PRO A 34 2.433 -15.904 -3.242 1.00 0.00 C ATOM 565 C PRO A 34 3.545 -16.429 -2.339 1.00 0.00 C ATOM 566 O PRO A 34 3.346 -17.339 -1.544 1.00 0.00 O ATOM 567 CB PRO A 34 1.327 -15.222 -2.430 1.00 0.00 C ATOM 568 CG PRO A 34 0.089 -15.530 -3.185 1.00 0.00 C ATOM 569 CD PRO A 34 0.284 -16.933 -3.680 1.00 0.00 C ATOM 0 HA PRO A 34 2.951 -15.229 -3.923 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.281 -15.610 -1.412 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.492 -14.147 -2.354 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -0.792 -15.454 -2.548 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.054 -14.835 -4.012 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.005 -17.672 -2.929 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.314 -17.139 -4.568 1.00 0.00 H new ATOM 577 N VAL A 35 4.736 -15.867 -2.499 1.00 0.00 N ATOM 578 CA VAL A 35 5.887 -16.264 -1.703 1.00 0.00 C ATOM 579 C VAL A 35 6.824 -15.082 -1.488 1.00 0.00 C ATOM 580 O VAL A 35 6.721 -14.361 -0.499 1.00 0.00 O ATOM 581 CB VAL A 35 6.662 -17.419 -2.359 1.00 0.00 C ATOM 582 CG1 VAL A 35 6.202 -18.757 -1.802 1.00 0.00 C ATOM 583 CG2 VAL A 35 6.506 -17.386 -3.873 1.00 0.00 C ATOM 0 H VAL A 35 4.929 -15.130 -3.178 1.00 0.00 H new ATOM 0 HA VAL A 35 5.508 -16.608 -0.741 1.00 0.00 H new ATOM 0 HB VAL A 35 7.719 -17.294 -2.125 1.00 0.00 H new ATOM 0 HG11 VAL A 35 6.762 -19.561 -2.279 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.375 -18.782 -0.726 1.00 0.00 H new ATOM 0 HG13 VAL A 35 5.138 -18.888 -2.001 1.00 0.00 H new ATOM 0 HG21 VAL A 35 7.063 -18.212 -4.314 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.451 -17.480 -4.132 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.892 -16.442 -4.258 1.00 0.00 H new ATOM 593 N SER A 36 7.735 -14.896 -2.440 1.00 0.00 N ATOM 594 CA SER A 36 8.699 -13.806 -2.396 1.00 0.00 C ATOM 595 C SER A 36 8.827 -13.179 -3.778 1.00 0.00 C ATOM 596 O SER A 36 9.458 -13.743 -4.671 1.00 0.00 O ATOM 597 CB SER A 36 10.063 -14.315 -1.924 1.00 0.00 C ATOM 598 OG SER A 36 10.483 -15.434 -2.684 1.00 0.00 O ATOM 0 H SER A 36 7.824 -15.496 -3.260 1.00 0.00 H new ATOM 0 HA SER A 36 8.347 -13.054 -1.689 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.801 -13.517 -2.008 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.008 -14.588 -0.870 1.00 0.00 H new ATOM 0 HG SER A 36 10.291 -15.276 -3.632 1.00 0.00 H new ATOM 604 N CYS A 37 8.218 -12.011 -3.945 1.00 0.00 N ATOM 605 CA CYS A 37 8.249 -11.310 -5.215 1.00 0.00 C ATOM 606 C CYS A 37 9.688 -11.085 -5.661 1.00 0.00 C ATOM 607 O CYS A 37 10.180 -11.766 -6.561 1.00 0.00 O ATOM 608 CB CYS A 37 7.505 -9.976 -5.102 1.00 0.00 C ATOM 609 SG CYS A 37 7.201 -9.164 -6.700 1.00 0.00 S ATOM 0 H CYS A 37 7.696 -11.531 -3.212 1.00 0.00 H new ATOM 0 HA CYS A 37 7.749 -11.922 -5.965 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.550 -10.145 -4.604 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.081 -9.303 -4.467 1.00 0.00 H new ATOM 614 N ILE A 38 10.364 -10.129 -5.029 1.00 0.00 N ATOM 615 CA ILE A 38 11.751 -9.831 -5.368 1.00 0.00 C ATOM 616 C ILE A 38 12.547 -9.424 -4.132 1.00 0.00 C ATOM 617 O ILE A 38 12.122 -8.562 -3.364 1.00 0.00 O ATOM 618 CB ILE A 38 11.848 -8.708 -6.415 1.00 0.00 C ATOM 619 CG1 ILE A 38 10.869 -8.969 -7.562 1.00 0.00 C ATOM 620 CG2 ILE A 38 13.272 -8.602 -6.940 1.00 0.00 C ATOM 621 CD1 ILE A 38 10.737 -7.808 -8.524 1.00 0.00 C ATOM 0 H ILE A 38 9.976 -9.551 -4.284 1.00 0.00 H new ATOM 0 HA ILE A 38 12.173 -10.745 -5.786 1.00 0.00 H new ATOM 0 HB ILE A 38 11.582 -7.762 -5.944 1.00 0.00 H new ATOM 0 HG12 ILE A 38 11.195 -9.851 -8.113 1.00 0.00 H new ATOM 0 HG13 ILE A 38 9.888 -9.198 -7.146 1.00 0.00 H new ATOM 0 HG21 ILE A 38 13.328 -7.804 -7.680 1.00 0.00 H new ATOM 0 HG22 ILE A 38 13.948 -8.380 -6.115 1.00 0.00 H new ATOM 0 HG23 ILE A 38 13.561 -9.546 -7.402 1.00 0.00 H new ATOM 0 HD11 ILE A 38 10.027 -8.066 -9.310 1.00 0.00 H new ATOM 0 HD12 ILE A 38 10.381 -6.929 -7.987 1.00 0.00 H new ATOM 0 HD13 ILE A 38 11.708 -7.592 -8.969 1.00 0.00 H new ATOM 633 N LYS A 39 13.704 -10.054 -3.947 1.00 0.00 N ATOM 634 CA LYS A 39 14.565 -9.753 -2.810 1.00 0.00 C ATOM 635 C LYS A 39 15.574 -8.670 -3.173 1.00 0.00 C ATOM 636 O LYS A 39 16.640 -8.959 -3.718 1.00 0.00 O ATOM 637 CB LYS A 39 15.293 -11.015 -2.343 1.00 0.00 C ATOM 638 CG LYS A 39 14.363 -12.098 -1.817 1.00 0.00 C ATOM 639 CD LYS A 39 13.707 -11.683 -0.509 1.00 0.00 C ATOM 640 CE LYS A 39 12.781 -12.767 0.019 1.00 0.00 C ATOM 641 NZ LYS A 39 13.498 -14.055 0.233 1.00 0.00 N ATOM 0 H LYS A 39 14.066 -10.776 -4.570 1.00 0.00 H new ATOM 0 HA LYS A 39 13.940 -9.387 -1.996 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.872 -11.418 -3.174 1.00 0.00 H new ATOM 0 HB3 LYS A 39 16.002 -10.746 -1.560 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.594 -12.311 -2.560 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.925 -13.020 -1.667 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.476 -11.467 0.233 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.143 -10.763 -0.660 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.336 -12.439 0.959 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.963 -12.920 -0.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.914 -14.684 0.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.679 -14.508 -0.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.402 -13.873 0.713 1.00 0.00 H new ATOM 655 N ARG A 40 15.229 -7.422 -2.870 1.00 0.00 N ATOM 656 CA ARG A 40 16.101 -6.291 -3.168 1.00 0.00 C ATOM 657 C ARG A 40 16.401 -5.488 -1.905 1.00 0.00 C ATOM 658 O ARG A 40 17.504 -4.969 -1.736 1.00 0.00 O ATOM 659 CB ARG A 40 15.452 -5.388 -4.217 1.00 0.00 C ATOM 660 CG ARG A 40 16.379 -4.312 -4.756 1.00 0.00 C ATOM 661 CD ARG A 40 15.720 -3.523 -5.877 1.00 0.00 C ATOM 662 NE ARG A 40 15.313 -4.385 -6.984 1.00 0.00 N ATOM 663 CZ ARG A 40 14.509 -3.994 -7.969 1.00 0.00 C ATOM 664 NH1 ARG A 40 14.029 -2.757 -7.992 1.00 0.00 N ATOM 665 NH2 ARG A 40 14.184 -4.843 -8.934 1.00 0.00 N ATOM 0 H ARG A 40 14.351 -7.168 -2.418 1.00 0.00 H new ATOM 0 HA ARG A 40 17.040 -6.680 -3.561 1.00 0.00 H new ATOM 0 HB2 ARG A 40 15.103 -6.003 -5.047 1.00 0.00 H new ATOM 0 HB3 ARG A 40 14.573 -4.913 -3.781 1.00 0.00 H new ATOM 0 HG2 ARG A 40 16.661 -3.635 -3.950 1.00 0.00 H new ATOM 0 HG3 ARG A 40 17.297 -4.771 -5.123 1.00 0.00 H new ATOM 0 HD2 ARG A 40 14.848 -2.997 -5.487 1.00 0.00 H new ATOM 0 HD3 ARG A 40 16.412 -2.765 -6.243 1.00 0.00 H new ATOM 0 HE ARG A 40 15.666 -5.342 -7.003 1.00 0.00 H new ATOM 0 HH11 ARG A 40 14.276 -2.100 -7.252 1.00 0.00 H new ATOM 0 HH12 ARG A 40 13.413 -2.463 -8.750 1.00 0.00 H new ATOM 0 HH21 ARG A 40 14.550 -5.795 -8.921 1.00 0.00 H new ATOM 0 HH22 ARG A 40 13.568 -4.544 -9.690 1.00 0.00 H new ATOM 679 N ASP A 41 15.410 -5.394 -1.024 1.00 0.00 N ATOM 680 CA ASP A 41 15.562 -4.653 0.223 1.00 0.00 C ATOM 681 C ASP A 41 14.940 -5.416 1.388 1.00 0.00 C ATOM 682 O ASP A 41 13.810 -5.895 1.299 1.00 0.00 O ATOM 683 CB ASP A 41 14.920 -3.271 0.097 1.00 0.00 C ATOM 684 CG ASP A 41 13.426 -3.346 -0.151 1.00 0.00 C ATOM 685 OD1 ASP A 41 13.028 -3.592 -1.310 1.00 0.00 O ATOM 686 OD2 ASP A 41 12.655 -3.160 0.813 1.00 0.00 O ATOM 0 H ASP A 41 14.493 -5.822 -1.151 1.00 0.00 H new ATOM 0 HA ASP A 41 16.627 -4.534 0.421 1.00 0.00 H new ATOM 0 HB2 ASP A 41 15.106 -2.703 1.009 1.00 0.00 H new ATOM 0 HB3 ASP A 41 15.394 -2.727 -0.720 1.00 0.00 H new ATOM 691 N SER A 42 15.691 -5.524 2.479 1.00 0.00 N ATOM 692 CA SER A 42 15.227 -6.230 3.669 1.00 0.00 C ATOM 693 C SER A 42 14.369 -5.330 4.564 1.00 0.00 C ATOM 694 O SER A 42 13.312 -5.754 5.035 1.00 0.00 O ATOM 695 CB SER A 42 16.418 -6.771 4.463 1.00 0.00 C ATOM 696 OG SER A 42 15.987 -7.472 5.616 1.00 0.00 O ATOM 0 H SER A 42 16.628 -5.130 2.564 1.00 0.00 H new ATOM 0 HA SER A 42 14.606 -7.061 3.336 1.00 0.00 H new ATOM 0 HB2 SER A 42 17.009 -7.433 3.831 1.00 0.00 H new ATOM 0 HB3 SER A 42 17.068 -5.947 4.757 1.00 0.00 H new ATOM 0 HG SER A 42 16.767 -7.809 6.105 1.00 0.00 H new ATOM 702 N PRO A 43 14.803 -4.077 4.820 1.00 0.00 N ATOM 703 CA PRO A 43 14.053 -3.149 5.665 1.00 0.00 C ATOM 704 C PRO A 43 12.919 -2.464 4.911 1.00 0.00 C ATOM 705 O PRO A 43 12.522 -2.911 3.834 1.00 0.00 O ATOM 706 CB PRO A 43 15.113 -2.135 6.086 1.00 0.00 C ATOM 707 CG PRO A 43 16.082 -2.103 4.953 1.00 0.00 C ATOM 708 CD PRO A 43 16.047 -3.468 4.310 1.00 0.00 C ATOM 0 HA PRO A 43 13.567 -3.652 6.501 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.674 -1.152 6.259 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.600 -2.434 7.014 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.811 -1.330 4.234 1.00 0.00 H new ATOM 0 HG3 PRO A 43 17.085 -1.869 5.309 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.038 -3.396 3.222 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.921 -4.059 4.583 1.00 0.00 H new ATOM 716 N ILE A 44 12.398 -1.382 5.483 1.00 0.00 N ATOM 717 CA ILE A 44 11.309 -0.637 4.863 1.00 0.00 C ATOM 718 C ILE A 44 11.664 -0.240 3.432 1.00 0.00 C ATOM 719 O ILE A 44 12.828 0.017 3.123 1.00 0.00 O ATOM 720 CB ILE A 44 10.960 0.629 5.675 1.00 0.00 C ATOM 721 CG1 ILE A 44 9.674 1.272 5.146 1.00 0.00 C ATOM 722 CG2 ILE A 44 12.111 1.623 5.636 1.00 0.00 C ATOM 723 CD1 ILE A 44 8.439 0.423 5.366 1.00 0.00 C ATOM 0 H ILE A 44 12.713 -1.002 6.376 1.00 0.00 H new ATOM 0 HA ILE A 44 10.439 -1.294 4.847 1.00 0.00 H new ATOM 0 HB ILE A 44 10.794 0.336 6.712 1.00 0.00 H new ATOM 0 HG12 ILE A 44 9.533 2.237 5.633 1.00 0.00 H new ATOM 0 HG13 ILE A 44 9.786 1.466 4.079 1.00 0.00 H new ATOM 0 HG21 ILE A 44 11.847 2.509 6.214 1.00 0.00 H new ATOM 0 HG22 ILE A 44 13.003 1.164 6.063 1.00 0.00 H new ATOM 0 HG23 ILE A 44 12.310 1.909 4.603 1.00 0.00 H new ATOM 0 HD11 ILE A 44 7.566 0.940 4.967 1.00 0.00 H new ATOM 0 HD12 ILE A 44 8.559 -0.533 4.856 1.00 0.00 H new ATOM 0 HD13 ILE A 44 8.302 0.250 6.433 1.00 0.00 H new ATOM 735 N GLN A 45 10.660 -0.200 2.563 1.00 0.00 N ATOM 736 CA GLN A 45 10.873 0.159 1.164 1.00 0.00 C ATOM 737 C GLN A 45 11.587 1.504 1.040 1.00 0.00 C ATOM 738 O GLN A 45 12.803 1.557 0.855 1.00 0.00 O ATOM 739 CB GLN A 45 9.540 0.204 0.417 1.00 0.00 C ATOM 740 CG GLN A 45 9.667 0.665 -1.025 1.00 0.00 C ATOM 741 CD GLN A 45 8.327 0.983 -1.657 1.00 0.00 C ATOM 742 OE1 GLN A 45 7.311 0.372 -1.328 1.00 0.00 O ATOM 743 NE2 GLN A 45 8.319 1.953 -2.564 1.00 0.00 N ATOM 0 H GLN A 45 9.691 -0.411 2.801 1.00 0.00 H new ATOM 0 HA GLN A 45 11.507 -0.606 0.716 1.00 0.00 H new ATOM 0 HB2 GLN A 45 9.090 -0.788 0.434 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.859 0.872 0.945 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.302 1.550 -1.065 1.00 0.00 H new ATOM 0 HG3 GLN A 45 10.164 -0.110 -1.608 1.00 0.00 H new ATOM 0 HE21 GLN A 45 9.186 2.432 -2.806 1.00 0.00 H new ATOM 0 HE22 GLN A 45 7.446 2.219 -3.019 1.00 0.00 H new ATOM 752 N CYS A 46 10.819 2.586 1.143 1.00 0.00 N ATOM 753 CA CYS A 46 11.372 3.932 1.037 1.00 0.00 C ATOM 754 C CYS A 46 11.648 4.510 2.425 1.00 0.00 C ATOM 755 O CYS A 46 12.796 4.558 2.869 1.00 0.00 O ATOM 756 CB CYS A 46 10.406 4.837 0.266 1.00 0.00 C ATOM 757 SG CYS A 46 11.218 6.155 -0.699 1.00 0.00 S ATOM 0 H CYS A 46 9.812 2.556 1.300 1.00 0.00 H new ATOM 0 HA CYS A 46 12.316 3.879 0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 46 9.812 4.222 -0.410 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.713 5.295 0.973 1.00 0.00 H new ATOM 762 N ILE A 47 10.589 4.947 3.102 1.00 0.00 N ATOM 763 CA ILE A 47 10.714 5.511 4.444 1.00 0.00 C ATOM 764 C ILE A 47 9.544 5.082 5.323 1.00 0.00 C ATOM 765 O ILE A 47 8.398 5.056 4.878 1.00 0.00 O ATOM 766 CB ILE A 47 10.781 7.053 4.410 1.00 0.00 C ATOM 767 CG1 ILE A 47 11.960 7.514 3.549 1.00 0.00 C ATOM 768 CG2 ILE A 47 10.899 7.609 5.823 1.00 0.00 C ATOM 769 CD1 ILE A 47 12.064 9.019 3.414 1.00 0.00 C ATOM 0 H ILE A 47 9.634 4.922 2.743 1.00 0.00 H new ATOM 0 HA ILE A 47 11.645 5.130 4.863 1.00 0.00 H new ATOM 0 HB ILE A 47 9.861 7.434 3.967 1.00 0.00 H new ATOM 0 HG12 ILE A 47 12.885 7.132 3.981 1.00 0.00 H new ATOM 0 HG13 ILE A 47 11.867 7.075 2.556 1.00 0.00 H new ATOM 0 HG21 ILE A 47 10.945 8.697 5.783 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.031 7.304 6.408 1.00 0.00 H new ATOM 0 HG23 ILE A 47 11.805 7.224 6.291 1.00 0.00 H new ATOM 0 HD11 ILE A 47 12.922 9.270 2.791 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.155 9.407 2.953 1.00 0.00 H new ATOM 0 HD13 ILE A 47 12.189 9.465 4.401 1.00 0.00 H new ATOM 781 N GLN A 48 9.843 4.744 6.574 1.00 0.00 N ATOM 782 CA GLN A 48 8.817 4.313 7.517 1.00 0.00 C ATOM 783 C GLN A 48 8.292 5.491 8.332 1.00 0.00 C ATOM 784 O GLN A 48 9.060 6.353 8.761 1.00 0.00 O ATOM 785 CB GLN A 48 9.374 3.235 8.448 1.00 0.00 C ATOM 786 CG GLN A 48 10.623 3.666 9.203 1.00 0.00 C ATOM 787 CD GLN A 48 11.245 2.537 10.004 1.00 0.00 C ATOM 788 OE1 GLN A 48 12.459 2.501 10.205 1.00 0.00 O ATOM 789 NE2 GLN A 48 10.416 1.608 10.469 1.00 0.00 N ATOM 0 H GLN A 48 10.788 4.760 6.958 1.00 0.00 H new ATOM 0 HA GLN A 48 7.986 3.897 6.947 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.604 2.955 9.167 1.00 0.00 H new ATOM 0 HB3 GLN A 48 9.603 2.344 7.863 1.00 0.00 H new ATOM 0 HG2 GLN A 48 11.357 4.049 8.494 1.00 0.00 H new ATOM 0 HG3 GLN A 48 10.371 4.486 9.875 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.416 1.676 10.279 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.780 0.827 11.015 1.00 0.00 H new ATOM 798 N ALA A 49 6.979 5.519 8.539 1.00 0.00 N ATOM 799 CA ALA A 49 6.347 6.588 9.301 1.00 0.00 C ATOM 800 C ALA A 49 6.798 6.567 10.759 1.00 0.00 C ATOM 801 O ALA A 49 7.790 7.256 11.079 1.00 0.00 O ATOM 802 CB ALA A 49 4.832 6.473 9.213 1.00 0.00 C ATOM 803 OXT ALA A 49 6.157 5.864 11.567 1.00 0.00 O ATOM 0 H ALA A 49 6.332 4.812 8.189 1.00 0.00 H new ATOM 0 HA ALA A 49 6.655 7.540 8.868 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.372 7.278 9.787 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.521 6.547 8.171 1.00 0.00 H new ATOM 0 HB3 ALA A 49 4.516 5.512 9.618 1.00 0.00 H new TER 809 ALA A 49