USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 466 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 1 ASP N :NH3+ -169:sc= 0 (180deg=-0.117) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00326 USER MOD Single : A 6 TYR OH : rot 180:sc= -0.951 USER MOD Single : A 7 ASN : amide:sc= -0.0574 K(o=-0.057,f=-1.8) USER MOD Single : A 12 GLN : amide:sc= -2.57 K(o=-2.6,f=-7.1!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -0.307 K(o=-0.31,f=-1.5) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 TYR OH : rot -164:sc= 0.083 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot -36:sc= -0.29! USER MOD Single : A 49 GLN : amide:sc= -0.227 K(o=-0.23,f=-2.2!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -0.477 K(o=-0.48,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 17.730 -2.067 -5.850 1.00 2.80 N ATOM 2 CA ASP A 1 17.516 -0.775 -5.136 1.00 2.11 C ATOM 3 C ASP A 1 16.278 -0.857 -4.240 1.00 1.49 C ATOM 4 O ASP A 1 15.190 -1.156 -4.694 1.00 1.53 O ATOM 5 CB ASP A 1 17.310 0.266 -6.241 1.00 2.62 C ATOM 6 CG ASP A 1 18.627 0.511 -6.988 1.00 3.43 C ATOM 7 OD1 ASP A 1 19.674 0.212 -6.433 1.00 3.98 O ATOM 8 OD2 ASP A 1 18.566 0.998 -8.105 1.00 3.88 O ATOM 0 H1 ASP A 1 18.666 -2.062 -6.304 1.00 2.80 H new ATOM 0 H2 ASP A 1 17.680 -2.852 -5.170 1.00 2.80 H new ATOM 0 H3 ASP A 1 16.994 -2.189 -6.575 1.00 2.80 H new ATOM 0 HA ASP A 1 18.357 -0.522 -4.490 1.00 2.11 H new ATOM 0 HB2 ASP A 1 16.546 -0.079 -6.938 1.00 2.62 H new ATOM 0 HB3 ASP A 1 16.949 1.199 -5.809 1.00 2.62 H new ATOM 14 N SER A 2 16.442 -0.584 -2.972 1.00 1.24 N ATOM 15 CA SER A 2 15.281 -0.632 -2.031 1.00 1.03 C ATOM 16 C SER A 2 14.263 0.457 -2.388 1.00 0.84 C ATOM 17 O SER A 2 13.089 0.340 -2.093 1.00 0.76 O ATOM 18 CB SER A 2 15.879 -0.367 -0.647 1.00 1.50 C ATOM 19 OG SER A 2 16.601 0.858 -0.678 1.00 1.95 O ATOM 0 H SER A 2 17.333 -0.329 -2.545 1.00 1.24 H new ATOM 0 HA SER A 2 14.757 -1.587 -2.075 1.00 1.03 H new ATOM 0 HB2 SER A 2 15.088 -0.318 0.101 1.00 1.50 H new ATOM 0 HB3 SER A 2 16.539 -1.185 -0.360 1.00 1.50 H new ATOM 0 HG SER A 2 16.985 1.034 0.206 1.00 1.95 H new ATOM 25 N LEU A 3 14.710 1.519 -3.013 1.00 0.82 N ATOM 26 CA LEU A 3 13.778 2.630 -3.385 1.00 0.75 C ATOM 27 C LEU A 3 12.711 2.131 -4.366 1.00 0.60 C ATOM 28 O LEU A 3 11.555 2.499 -4.272 1.00 0.55 O ATOM 29 CB LEU A 3 14.662 3.686 -4.059 1.00 0.85 C ATOM 30 CG LEU A 3 14.056 5.088 -3.896 1.00 1.06 C ATOM 31 CD1 LEU A 3 12.633 5.124 -4.465 1.00 1.23 C ATOM 32 CD2 LEU A 3 14.022 5.464 -2.412 1.00 1.69 C ATOM 0 H LEU A 3 15.683 1.665 -3.282 1.00 0.82 H new ATOM 0 HA LEU A 3 13.252 3.026 -2.516 1.00 0.75 H new ATOM 0 HB2 LEU A 3 15.661 3.663 -3.623 1.00 0.85 H new ATOM 0 HB3 LEU A 3 14.772 3.453 -5.118 1.00 0.85 H new ATOM 0 HG LEU A 3 14.673 5.802 -4.442 1.00 1.06 H new ATOM 0 HD11 LEU A 3 12.217 6.124 -4.342 1.00 1.23 H new ATOM 0 HD12 LEU A 3 12.658 4.869 -5.525 1.00 1.23 H new ATOM 0 HD13 LEU A 3 12.010 4.404 -3.934 1.00 1.23 H new ATOM 0 HD21 LEU A 3 13.592 6.459 -2.299 1.00 1.69 H new ATOM 0 HD22 LEU A 3 13.414 4.742 -1.867 1.00 1.69 H new ATOM 0 HD23 LEU A 3 15.036 5.459 -2.012 1.00 1.69 H new ATOM 44 N VAL A 4 13.088 1.297 -5.309 1.00 0.64 N ATOM 45 CA VAL A 4 12.088 0.777 -6.303 1.00 0.67 C ATOM 46 C VAL A 4 10.938 0.083 -5.562 1.00 0.58 C ATOM 47 O VAL A 4 9.779 0.369 -5.796 1.00 0.52 O ATOM 48 CB VAL A 4 12.863 -0.220 -7.177 1.00 0.91 C ATOM 49 CG1 VAL A 4 11.913 -0.918 -8.161 1.00 1.52 C ATOM 50 CG2 VAL A 4 13.938 0.531 -7.965 1.00 1.37 C ATOM 0 H VAL A 4 14.041 0.954 -5.434 1.00 0.64 H new ATOM 0 HA VAL A 4 11.647 1.570 -6.907 1.00 0.67 H new ATOM 0 HB VAL A 4 13.324 -0.971 -6.535 1.00 0.91 H new ATOM 0 HG11 VAL A 4 12.477 -1.622 -8.774 1.00 1.52 H new ATOM 0 HG12 VAL A 4 11.144 -1.455 -7.606 1.00 1.52 H new ATOM 0 HG13 VAL A 4 11.443 -0.173 -8.803 1.00 1.52 H new ATOM 0 HG21 VAL A 4 14.491 -0.173 -8.587 1.00 1.37 H new ATOM 0 HG22 VAL A 4 13.467 1.283 -8.598 1.00 1.37 H new ATOM 0 HG23 VAL A 4 14.623 1.019 -7.272 1.00 1.37 H new ATOM 60 N LEU A 5 11.253 -0.809 -4.654 1.00 0.62 N ATOM 61 CA LEU A 5 10.178 -1.501 -3.878 1.00 0.61 C ATOM 62 C LEU A 5 9.362 -0.460 -3.110 1.00 0.46 C ATOM 63 O LEU A 5 8.170 -0.603 -2.917 1.00 0.41 O ATOM 64 CB LEU A 5 10.906 -2.447 -2.912 1.00 0.77 C ATOM 65 CG LEU A 5 11.227 -3.781 -3.607 1.00 1.13 C ATOM 66 CD1 LEU A 5 9.927 -4.465 -4.041 1.00 1.92 C ATOM 67 CD2 LEU A 5 12.111 -3.533 -4.834 1.00 1.49 C ATOM 0 H LEU A 5 12.206 -1.087 -4.418 1.00 0.62 H new ATOM 0 HA LEU A 5 9.489 -2.052 -4.518 1.00 0.61 H new ATOM 0 HB2 LEU A 5 11.827 -1.981 -2.562 1.00 0.77 H new ATOM 0 HB3 LEU A 5 10.286 -2.627 -2.034 1.00 0.77 H new ATOM 0 HG LEU A 5 11.759 -4.426 -2.907 1.00 1.13 H new ATOM 0 HD11 LEU A 5 10.159 -5.410 -4.533 1.00 1.92 H new ATOM 0 HD12 LEU A 5 9.306 -4.655 -3.166 1.00 1.92 H new ATOM 0 HD13 LEU A 5 9.389 -3.818 -4.734 1.00 1.92 H new ATOM 0 HD21 LEU A 5 12.334 -4.483 -5.320 1.00 1.49 H new ATOM 0 HD22 LEU A 5 11.588 -2.881 -5.534 1.00 1.49 H new ATOM 0 HD23 LEU A 5 13.041 -3.058 -4.522 1.00 1.49 H new ATOM 79 N TYR A 6 10.008 0.594 -2.680 1.00 0.44 N ATOM 80 CA TYR A 6 9.294 1.671 -1.928 1.00 0.41 C ATOM 81 C TYR A 6 8.151 2.238 -2.779 1.00 0.32 C ATOM 82 O TYR A 6 7.034 2.390 -2.322 1.00 0.35 O ATOM 83 CB TYR A 6 10.354 2.755 -1.685 1.00 0.54 C ATOM 84 CG TYR A 6 10.199 3.316 -0.294 1.00 1.20 C ATOM 85 CD1 TYR A 6 8.986 3.894 0.099 1.00 2.14 C ATOM 86 CD2 TYR A 6 11.270 3.256 0.605 1.00 1.81 C ATOM 87 CE1 TYR A 6 8.843 4.410 1.392 1.00 2.94 C ATOM 88 CE2 TYR A 6 11.129 3.772 1.897 1.00 2.57 C ATOM 89 CZ TYR A 6 9.914 4.350 2.294 1.00 2.97 C ATOM 90 OH TYR A 6 9.768 4.862 3.571 1.00 3.87 O ATOM 0 H TYR A 6 11.006 0.756 -2.818 1.00 0.44 H new ATOM 0 HA TYR A 6 8.858 1.304 -0.999 1.00 0.41 H new ATOM 0 HB2 TYR A 6 11.352 2.335 -1.809 1.00 0.54 H new ATOM 0 HB3 TYR A 6 10.249 3.551 -2.422 1.00 0.54 H new ATOM 0 HD1 TYR A 6 8.160 3.942 -0.596 1.00 2.14 H new ATOM 0 HD2 TYR A 6 12.206 2.811 0.301 1.00 1.81 H new ATOM 0 HE1 TYR A 6 7.907 4.855 1.695 1.00 2.94 H new ATOM 0 HE2 TYR A 6 11.956 3.725 2.590 1.00 2.57 H new ATOM 0 HH TYR A 6 10.603 4.740 4.070 1.00 3.87 H new ATOM 100 N ASN A 7 8.440 2.565 -4.012 1.00 0.33 N ATOM 101 CA ASN A 7 7.396 3.143 -4.915 1.00 0.39 C ATOM 102 C ASN A 7 6.230 2.169 -5.145 1.00 0.35 C ATOM 103 O ASN A 7 5.087 2.577 -5.214 1.00 0.39 O ATOM 104 CB ASN A 7 8.116 3.400 -6.242 1.00 0.53 C ATOM 105 CG ASN A 7 9.140 4.523 -6.070 1.00 0.61 C ATOM 106 OD1 ASN A 7 10.318 4.324 -6.291 1.00 1.12 O ATOM 107 ND2 ASN A 7 8.740 5.704 -5.685 1.00 1.35 N ATOM 0 H ASN A 7 9.361 2.456 -4.437 1.00 0.33 H new ATOM 0 HA ASN A 7 6.964 4.044 -4.479 1.00 0.39 H new ATOM 0 HB2 ASN A 7 8.614 2.490 -6.578 1.00 0.53 H new ATOM 0 HB3 ASN A 7 7.393 3.670 -7.012 1.00 0.53 H new ATOM 0 HD21 ASN A 7 9.416 6.459 -5.570 1.00 1.35 H new ATOM 0 HD22 ASN A 7 7.751 5.872 -5.499 1.00 1.35 H new ATOM 114 N ARG A 8 6.510 0.896 -5.305 1.00 0.35 N ATOM 115 CA ARG A 8 5.407 -0.084 -5.582 1.00 0.40 C ATOM 116 C ARG A 8 4.373 -0.108 -4.451 1.00 0.33 C ATOM 117 O ARG A 8 3.190 0.032 -4.699 1.00 0.37 O ATOM 118 CB ARG A 8 6.095 -1.443 -5.718 1.00 0.48 C ATOM 119 CG ARG A 8 5.066 -2.498 -6.134 1.00 1.09 C ATOM 120 CD ARG A 8 5.753 -3.860 -6.272 1.00 1.30 C ATOM 121 NE ARG A 8 4.697 -4.769 -6.802 1.00 1.95 N ATOM 122 CZ ARG A 8 5.016 -5.745 -7.608 1.00 2.36 C ATOM 123 NH1 ARG A 8 6.056 -6.491 -7.352 1.00 2.93 N ATOM 124 NH2 ARG A 8 4.293 -5.977 -8.670 1.00 2.85 N ATOM 0 H ARG A 8 7.446 0.495 -5.256 1.00 0.35 H new ATOM 0 HA ARG A 8 4.856 0.188 -6.482 1.00 0.40 H new ATOM 0 HB2 ARG A 8 6.893 -1.386 -6.459 1.00 0.48 H new ATOM 0 HB3 ARG A 8 6.558 -1.724 -4.772 1.00 0.48 H new ATOM 0 HG2 ARG A 8 4.269 -2.555 -5.393 1.00 1.09 H new ATOM 0 HG3 ARG A 8 4.603 -2.216 -7.079 1.00 1.09 H new ATOM 0 HD2 ARG A 8 6.605 -3.806 -6.950 1.00 1.30 H new ATOM 0 HD3 ARG A 8 6.131 -4.211 -5.312 1.00 1.30 H new ATOM 0 HE ARG A 8 3.723 -4.628 -6.534 1.00 1.95 H new ATOM 0 HH11 ARG A 8 6.620 -6.312 -6.521 1.00 2.93 H new ATOM 0 HH12 ARG A 8 6.304 -7.253 -7.982 1.00 2.93 H new ATOM 0 HH21 ARG A 8 3.479 -5.396 -8.870 1.00 2.85 H new ATOM 0 HH22 ARG A 8 4.542 -6.740 -9.300 1.00 2.85 H new ATOM 138 N VAL A 9 4.793 -0.269 -3.219 1.00 0.29 N ATOM 139 CA VAL A 9 3.797 -0.284 -2.102 1.00 0.32 C ATOM 140 C VAL A 9 3.164 1.103 -1.967 1.00 0.29 C ATOM 141 O VAL A 9 1.976 1.237 -1.743 1.00 0.32 O ATOM 142 CB VAL A 9 4.576 -0.680 -0.834 1.00 0.41 C ATOM 143 CG1 VAL A 9 5.664 0.351 -0.518 1.00 0.79 C ATOM 144 CG2 VAL A 9 3.606 -0.764 0.350 1.00 1.07 C ATOM 0 H VAL A 9 5.767 -0.389 -2.941 1.00 0.29 H new ATOM 0 HA VAL A 9 2.985 -0.990 -2.279 1.00 0.32 H new ATOM 0 HB VAL A 9 5.049 -1.647 -1.006 1.00 0.41 H new ATOM 0 HG11 VAL A 9 6.201 0.050 0.382 1.00 0.79 H new ATOM 0 HG12 VAL A 9 6.362 0.412 -1.353 1.00 0.79 H new ATOM 0 HG13 VAL A 9 5.205 1.327 -0.357 1.00 0.79 H new ATOM 0 HG21 VAL A 9 4.154 -1.044 1.250 1.00 1.07 H new ATOM 0 HG22 VAL A 9 3.131 0.206 0.501 1.00 1.07 H new ATOM 0 HG23 VAL A 9 2.842 -1.513 0.142 1.00 1.07 H new ATOM 154 N ALA A 10 3.956 2.131 -2.111 1.00 0.28 N ATOM 155 CA ALA A 10 3.425 3.525 -2.006 1.00 0.34 C ATOM 156 C ALA A 10 2.343 3.785 -3.064 1.00 0.33 C ATOM 157 O ALA A 10 1.349 4.432 -2.796 1.00 0.36 O ATOM 158 CB ALA A 10 4.635 4.432 -2.243 1.00 0.42 C ATOM 0 H ALA A 10 4.957 2.066 -2.298 1.00 0.28 H new ATOM 0 HA ALA A 10 2.958 3.705 -1.038 1.00 0.34 H new ATOM 0 HB1 ALA A 10 4.325 5.475 -2.182 1.00 0.42 H new ATOM 0 HB2 ALA A 10 5.393 4.233 -1.485 1.00 0.42 H new ATOM 0 HB3 ALA A 10 5.050 4.234 -3.231 1.00 0.42 H new ATOM 164 N VAL A 11 2.545 3.307 -4.270 1.00 0.35 N ATOM 165 CA VAL A 11 1.539 3.551 -5.356 1.00 0.42 C ATOM 166 C VAL A 11 0.174 2.956 -4.974 1.00 0.41 C ATOM 167 O VAL A 11 -0.838 3.628 -5.049 1.00 0.41 O ATOM 168 CB VAL A 11 2.132 2.861 -6.600 1.00 0.52 C ATOM 169 CG1 VAL A 11 1.110 2.822 -7.743 1.00 0.93 C ATOM 170 CG2 VAL A 11 3.373 3.632 -7.062 1.00 0.95 C ATOM 0 H VAL A 11 3.360 2.760 -4.549 1.00 0.35 H new ATOM 0 HA VAL A 11 1.361 4.612 -5.532 1.00 0.42 H new ATOM 0 HB VAL A 11 2.399 1.838 -6.335 1.00 0.52 H new ATOM 0 HG11 VAL A 11 1.552 2.330 -8.610 1.00 0.93 H new ATOM 0 HG12 VAL A 11 0.227 2.269 -7.423 1.00 0.93 H new ATOM 0 HG13 VAL A 11 0.824 3.839 -8.010 1.00 0.93 H new ATOM 0 HG21 VAL A 11 3.796 3.147 -7.942 1.00 0.95 H new ATOM 0 HG22 VAL A 11 3.094 4.656 -7.311 1.00 0.95 H new ATOM 0 HG23 VAL A 11 4.114 3.642 -6.262 1.00 0.95 H new ATOM 180 N GLN A 12 0.134 1.712 -4.558 1.00 0.41 N ATOM 181 CA GLN A 12 -1.177 1.101 -4.168 1.00 0.43 C ATOM 182 C GLN A 12 -1.761 1.852 -2.970 1.00 0.39 C ATOM 183 O GLN A 12 -2.912 2.244 -2.979 1.00 0.41 O ATOM 184 CB GLN A 12 -0.859 -0.352 -3.807 1.00 0.49 C ATOM 185 CG GLN A 12 -1.097 -1.246 -5.029 1.00 0.95 C ATOM 186 CD GLN A 12 -0.031 -0.969 -6.091 1.00 1.11 C ATOM 187 OE1 GLN A 12 1.127 -0.799 -5.774 1.00 1.61 O ATOM 188 NE2 GLN A 12 -0.376 -0.918 -7.349 1.00 1.84 N ATOM 0 H GLN A 12 0.944 1.098 -4.472 1.00 0.41 H new ATOM 0 HA GLN A 12 -1.916 1.154 -4.968 1.00 0.43 H new ATOM 0 HB2 GLN A 12 0.176 -0.438 -3.477 1.00 0.49 H new ATOM 0 HB3 GLN A 12 -1.486 -0.677 -2.977 1.00 0.49 H new ATOM 0 HG2 GLN A 12 -1.066 -2.295 -4.735 1.00 0.95 H new ATOM 0 HG3 GLN A 12 -2.089 -1.059 -5.440 1.00 0.95 H new ATOM 0 HE21 GLN A 12 -1.350 -1.061 -7.617 1.00 1.84 H new ATOM 0 HE22 GLN A 12 0.328 -0.735 -8.064 1.00 1.84 H new ATOM 197 N GLY A 13 -0.973 2.013 -1.925 1.00 0.36 N ATOM 198 CA GLY A 13 -1.429 2.704 -0.663 1.00 0.36 C ATOM 199 C GLY A 13 -2.321 3.915 -1.000 1.00 0.34 C ATOM 200 O GLY A 13 -3.412 4.068 -0.486 1.00 0.34 O ATOM 0 H GLY A 13 -0.007 1.686 -1.893 1.00 0.36 H new ATOM 0 HA2 GLY A 13 -1.980 2.003 -0.037 1.00 0.36 H new ATOM 0 HA3 GLY A 13 -0.563 3.032 -0.088 1.00 0.36 H new ATOM 204 N ASP A 14 -1.838 4.770 -1.864 1.00 0.35 N ATOM 205 CA ASP A 14 -2.613 5.986 -2.266 1.00 0.36 C ATOM 206 C ASP A 14 -3.902 5.612 -3.003 1.00 0.33 C ATOM 207 O ASP A 14 -4.926 6.244 -2.825 1.00 0.34 O ATOM 208 CB ASP A 14 -1.682 6.772 -3.194 1.00 0.42 C ATOM 209 CG ASP A 14 -0.536 7.391 -2.387 1.00 0.48 C ATOM 210 OD1 ASP A 14 -0.720 7.618 -1.201 1.00 1.12 O ATOM 211 OD2 ASP A 14 0.506 7.636 -2.972 1.00 1.00 O ATOM 0 H ASP A 14 -0.928 4.677 -2.315 1.00 0.35 H new ATOM 0 HA ASP A 14 -2.915 6.565 -1.393 1.00 0.36 H new ATOM 0 HB2 ASP A 14 -1.281 6.112 -3.963 1.00 0.42 H new ATOM 0 HB3 ASP A 14 -2.242 7.555 -3.706 1.00 0.42 H new ATOM 216 N VAL A 15 -3.858 4.607 -3.845 1.00 0.34 N ATOM 217 CA VAL A 15 -5.086 4.220 -4.614 1.00 0.35 C ATOM 218 C VAL A 15 -6.208 3.839 -3.639 1.00 0.33 C ATOM 219 O VAL A 15 -7.348 4.227 -3.815 1.00 0.32 O ATOM 220 CB VAL A 15 -4.661 3.011 -5.464 1.00 0.40 C ATOM 221 CG1 VAL A 15 -5.872 2.421 -6.197 1.00 0.45 C ATOM 222 CG2 VAL A 15 -3.618 3.455 -6.492 1.00 0.46 C ATOM 0 H VAL A 15 -3.031 4.040 -4.033 1.00 0.34 H new ATOM 0 HA VAL A 15 -5.466 5.031 -5.236 1.00 0.35 H new ATOM 0 HB VAL A 15 -4.238 2.250 -4.808 1.00 0.40 H new ATOM 0 HG11 VAL A 15 -5.555 1.566 -6.794 1.00 0.45 H new ATOM 0 HG12 VAL A 15 -6.616 2.099 -5.469 1.00 0.45 H new ATOM 0 HG13 VAL A 15 -6.307 3.178 -6.850 1.00 0.45 H new ATOM 0 HG21 VAL A 15 -3.315 2.600 -7.096 1.00 0.46 H new ATOM 0 HG22 VAL A 15 -4.047 4.221 -7.138 1.00 0.46 H new ATOM 0 HG23 VAL A 15 -2.748 3.861 -5.976 1.00 0.46 H new ATOM 232 N VAL A 16 -5.890 3.098 -2.609 1.00 0.34 N ATOM 233 CA VAL A 16 -6.935 2.707 -1.611 1.00 0.35 C ATOM 234 C VAL A 16 -7.546 3.965 -0.977 1.00 0.33 C ATOM 235 O VAL A 16 -8.751 4.105 -0.886 1.00 0.33 O ATOM 236 CB VAL A 16 -6.189 1.860 -0.566 1.00 0.41 C ATOM 237 CG1 VAL A 16 -7.082 1.593 0.654 1.00 0.70 C ATOM 238 CG2 VAL A 16 -5.804 0.527 -1.197 1.00 0.60 C ATOM 0 H VAL A 16 -4.953 2.746 -2.414 1.00 0.34 H new ATOM 0 HA VAL A 16 -7.759 2.151 -2.058 1.00 0.35 H new ATOM 0 HB VAL A 16 -5.302 2.403 -0.240 1.00 0.41 H new ATOM 0 HG11 VAL A 16 -6.535 0.992 1.381 1.00 0.70 H new ATOM 0 HG12 VAL A 16 -7.369 2.541 1.109 1.00 0.70 H new ATOM 0 HG13 VAL A 16 -7.977 1.056 0.339 1.00 0.70 H new ATOM 0 HG21 VAL A 16 -5.274 -0.082 -0.465 1.00 0.60 H new ATOM 0 HG22 VAL A 16 -6.704 0.004 -1.521 1.00 0.60 H new ATOM 0 HG23 VAL A 16 -5.158 0.705 -2.057 1.00 0.60 H new ATOM 248 N ARG A 17 -6.714 4.867 -0.529 1.00 0.34 N ATOM 249 CA ARG A 17 -7.225 6.116 0.117 1.00 0.36 C ATOM 250 C ARG A 17 -8.101 6.910 -0.860 1.00 0.32 C ATOM 251 O ARG A 17 -9.135 7.435 -0.493 1.00 0.33 O ATOM 252 CB ARG A 17 -5.969 6.914 0.472 1.00 0.41 C ATOM 253 CG ARG A 17 -6.347 8.122 1.329 1.00 1.01 C ATOM 254 CD ARG A 17 -6.559 7.673 2.776 1.00 1.36 C ATOM 255 NE ARG A 17 -6.484 8.926 3.577 1.00 1.99 N ATOM 256 CZ ARG A 17 -7.379 9.172 4.493 1.00 2.51 C ATOM 257 NH1 ARG A 17 -7.521 8.356 5.502 1.00 2.93 N ATOM 258 NH2 ARG A 17 -8.130 10.235 4.402 1.00 3.15 N ATOM 0 H ARG A 17 -5.698 4.794 -0.582 1.00 0.34 H new ATOM 0 HA ARG A 17 -7.842 5.903 0.990 1.00 0.36 H new ATOM 0 HB2 ARG A 17 -5.265 6.280 1.011 1.00 0.41 H new ATOM 0 HB3 ARG A 17 -5.468 7.245 -0.438 1.00 0.41 H new ATOM 0 HG2 ARG A 17 -5.561 8.875 1.282 1.00 1.01 H new ATOM 0 HG3 ARG A 17 -7.255 8.585 0.944 1.00 1.01 H new ATOM 0 HD2 ARG A 17 -7.524 7.181 2.900 1.00 1.36 H new ATOM 0 HD3 ARG A 17 -5.795 6.959 3.085 1.00 1.36 H new ATOM 0 HE ARG A 17 -5.731 9.593 3.409 1.00 1.99 H new ATOM 0 HH11 ARG A 17 -6.932 7.526 5.574 1.00 2.93 H new ATOM 0 HH12 ARG A 17 -8.221 8.548 6.219 1.00 2.93 H new ATOM 0 HH21 ARG A 17 -8.017 10.873 3.615 1.00 3.15 H new ATOM 0 HH22 ARG A 17 -8.830 10.428 5.118 1.00 3.15 H new ATOM 272 N GLU A 18 -7.683 7.009 -2.095 1.00 0.32 N ATOM 273 CA GLU A 18 -8.476 7.780 -3.107 1.00 0.33 C ATOM 274 C GLU A 18 -9.869 7.174 -3.299 1.00 0.30 C ATOM 275 O GLU A 18 -10.866 7.872 -3.305 1.00 0.35 O ATOM 276 CB GLU A 18 -7.677 7.664 -4.406 1.00 0.39 C ATOM 277 CG GLU A 18 -8.276 8.597 -5.465 1.00 1.06 C ATOM 278 CD GLU A 18 -7.440 8.549 -6.754 1.00 1.56 C ATOM 279 OE1 GLU A 18 -6.363 7.971 -6.731 1.00 2.23 O ATOM 280 OE2 GLU A 18 -7.895 9.095 -7.746 1.00 2.12 O ATOM 0 H GLU A 18 -6.824 6.589 -2.450 1.00 0.32 H new ATOM 0 HA GLU A 18 -8.624 8.813 -2.793 1.00 0.33 H new ATOM 0 HB2 GLU A 18 -6.634 7.923 -4.227 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -7.693 6.634 -4.763 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -9.304 8.303 -5.679 1.00 1.06 H new ATOM 0 HG3 GLU A 18 -8.309 9.617 -5.083 1.00 1.06 H new ATOM 287 N LEU A 19 -9.935 5.882 -3.481 1.00 0.28 N ATOM 288 CA LEU A 19 -11.257 5.212 -3.706 1.00 0.32 C ATOM 289 C LEU A 19 -12.199 5.429 -2.520 1.00 0.36 C ATOM 290 O LEU A 19 -13.376 5.685 -2.691 1.00 0.42 O ATOM 291 CB LEU A 19 -10.933 3.732 -3.843 1.00 0.34 C ATOM 292 CG LEU A 19 -10.177 3.484 -5.148 1.00 0.43 C ATOM 293 CD1 LEU A 19 -9.699 2.033 -5.183 1.00 1.02 C ATOM 294 CD2 LEU A 19 -11.102 3.747 -6.339 1.00 0.69 C ATOM 0 H LEU A 19 -9.129 5.256 -3.484 1.00 0.28 H new ATOM 0 HA LEU A 19 -11.761 5.616 -4.584 1.00 0.32 H new ATOM 0 HB2 LEU A 19 -10.332 3.402 -2.996 1.00 0.34 H new ATOM 0 HB3 LEU A 19 -11.852 3.147 -3.828 1.00 0.34 H new ATOM 0 HG LEU A 19 -9.320 4.155 -5.206 1.00 0.43 H new ATOM 0 HD11 LEU A 19 -9.159 1.850 -6.112 1.00 1.02 H new ATOM 0 HD12 LEU A 19 -9.038 1.847 -4.336 1.00 1.02 H new ATOM 0 HD13 LEU A 19 -10.559 1.365 -5.126 1.00 1.02 H new ATOM 0 HD21 LEU A 19 -10.559 3.569 -7.267 1.00 0.69 H new ATOM 0 HD22 LEU A 19 -11.961 3.078 -6.287 1.00 0.69 H new ATOM 0 HD23 LEU A 19 -11.445 4.781 -6.312 1.00 0.69 H new ATOM 306 N LYS A 20 -11.691 5.327 -1.322 1.00 0.39 N ATOM 307 CA LYS A 20 -12.549 5.525 -0.120 1.00 0.51 C ATOM 308 C LYS A 20 -13.048 6.963 -0.115 1.00 0.57 C ATOM 309 O LYS A 20 -14.199 7.237 0.165 1.00 0.67 O ATOM 310 CB LYS A 20 -11.647 5.232 1.080 1.00 0.59 C ATOM 311 CG LYS A 20 -12.509 4.968 2.314 1.00 0.84 C ATOM 312 CD LYS A 20 -13.247 3.637 2.137 1.00 1.09 C ATOM 313 CE LYS A 20 -13.900 3.238 3.463 1.00 1.44 C ATOM 314 NZ LYS A 20 -15.028 2.341 3.086 1.00 2.08 N ATOM 0 H LYS A 20 -10.713 5.114 -1.124 1.00 0.39 H new ATOM 0 HA LYS A 20 -13.425 4.876 -0.100 1.00 0.51 H new ATOM 0 HB2 LYS A 20 -11.017 4.367 0.872 1.00 0.59 H new ATOM 0 HB3 LYS A 20 -10.981 6.075 1.262 1.00 0.59 H new ATOM 0 HG2 LYS A 20 -11.886 4.936 3.208 1.00 0.84 H new ATOM 0 HG3 LYS A 20 -13.224 5.779 2.453 1.00 0.84 H new ATOM 0 HD2 LYS A 20 -14.005 3.729 1.359 1.00 1.09 H new ATOM 0 HD3 LYS A 20 -12.551 2.863 1.814 1.00 1.09 H new ATOM 0 HE2 LYS A 20 -13.190 2.727 4.114 1.00 1.44 H new ATOM 0 HE3 LYS A 20 -14.257 4.113 4.006 1.00 1.44 H new ATOM 0 HZ1 LYS A 20 -15.524 2.027 3.945 1.00 2.08 H new ATOM 0 HZ2 LYS A 20 -15.691 2.856 2.473 1.00 2.08 H new ATOM 0 HZ3 LYS A 20 -14.658 1.513 2.577 1.00 2.08 H new ATOM 328 N ALA A 21 -12.186 7.877 -0.478 1.00 0.55 N ATOM 329 CA ALA A 21 -12.596 9.309 -0.561 1.00 0.67 C ATOM 330 C ALA A 21 -13.714 9.438 -1.601 1.00 0.69 C ATOM 331 O ALA A 21 -14.539 10.329 -1.537 1.00 0.81 O ATOM 332 CB ALA A 21 -11.346 10.062 -1.023 1.00 0.67 C ATOM 0 H ALA A 21 -11.213 7.692 -0.721 1.00 0.55 H new ATOM 0 HA ALA A 21 -12.966 9.702 0.386 1.00 0.67 H new ATOM 0 HB1 ALA A 21 -11.572 11.125 -1.107 1.00 0.67 H new ATOM 0 HB2 ALA A 21 -10.545 9.917 -0.298 1.00 0.67 H new ATOM 0 HB3 ALA A 21 -11.029 9.681 -1.994 1.00 0.67 H new ATOM 338 N LYS A 22 -13.744 8.534 -2.557 1.00 0.62 N ATOM 339 CA LYS A 22 -14.806 8.578 -3.603 1.00 0.71 C ATOM 340 C LYS A 22 -16.081 7.863 -3.124 1.00 0.74 C ATOM 341 O LYS A 22 -16.992 7.648 -3.898 1.00 0.81 O ATOM 342 CB LYS A 22 -14.206 7.860 -4.813 1.00 0.73 C ATOM 343 CG LYS A 22 -13.095 8.722 -5.415 1.00 1.07 C ATOM 344 CD LYS A 22 -12.469 7.992 -6.605 1.00 1.07 C ATOM 345 CE LYS A 22 -13.396 8.097 -7.817 1.00 1.91 C ATOM 346 NZ LYS A 22 -12.974 6.988 -8.718 1.00 2.11 N ATOM 0 H LYS A 22 -13.076 7.770 -2.653 1.00 0.62 H new ATOM 0 HA LYS A 22 -15.099 9.601 -3.838 1.00 0.71 H new ATOM 0 HB2 LYS A 22 -13.808 6.890 -4.514 1.00 0.73 H new ATOM 0 HB3 LYS A 22 -14.979 7.671 -5.558 1.00 0.73 H new ATOM 0 HG2 LYS A 22 -13.499 9.682 -5.736 1.00 1.07 H new ATOM 0 HG3 LYS A 22 -12.335 8.931 -4.663 1.00 1.07 H new ATOM 0 HD2 LYS A 22 -11.497 8.425 -6.840 1.00 1.07 H new ATOM 0 HD3 LYS A 22 -12.299 6.945 -6.354 1.00 1.07 H new ATOM 0 HE2 LYS A 22 -14.441 7.993 -7.525 1.00 1.91 H new ATOM 0 HE3 LYS A 22 -13.296 9.065 -8.308 1.00 1.91 H new ATOM 0 HZ1 LYS A 22 -13.564 6.993 -9.574 1.00 2.11 H new ATOM 0 HZ2 LYS A 22 -11.977 7.117 -8.984 1.00 2.11 H new ATOM 0 HZ3 LYS A 22 -13.086 6.079 -8.226 1.00 2.11 H new ATOM 360 N LYS A 23 -16.153 7.484 -1.858 1.00 0.72 N ATOM 361 CA LYS A 23 -17.374 6.783 -1.324 1.00 0.79 C ATOM 362 C LYS A 23 -17.643 5.491 -2.097 1.00 0.77 C ATOM 363 O LYS A 23 -18.748 4.981 -2.106 1.00 0.85 O ATOM 364 CB LYS A 23 -18.534 7.762 -1.503 1.00 0.91 C ATOM 365 CG LYS A 23 -18.314 8.986 -0.611 1.00 0.97 C ATOM 366 CD LYS A 23 -19.474 9.970 -0.788 1.00 1.26 C ATOM 367 CE LYS A 23 -19.379 10.630 -2.167 1.00 1.53 C ATOM 368 NZ LYS A 23 -20.566 11.526 -2.251 1.00 2.28 N ATOM 0 H LYS A 23 -15.413 7.633 -1.172 1.00 0.72 H new ATOM 0 HA LYS A 23 -17.241 6.504 -0.279 1.00 0.79 H new ATOM 0 HB2 LYS A 23 -18.607 8.068 -2.547 1.00 0.91 H new ATOM 0 HB3 LYS A 23 -19.476 7.277 -1.246 1.00 0.91 H new ATOM 0 HG2 LYS A 23 -18.241 8.679 0.432 1.00 0.97 H new ATOM 0 HG3 LYS A 23 -17.372 9.470 -0.867 1.00 0.97 H new ATOM 0 HD2 LYS A 23 -20.426 9.448 -0.688 1.00 1.26 H new ATOM 0 HD3 LYS A 23 -19.443 10.729 -0.007 1.00 1.26 H new ATOM 0 HE2 LYS A 23 -18.452 11.193 -2.271 1.00 1.53 H new ATOM 0 HE3 LYS A 23 -19.391 9.885 -2.962 1.00 1.53 H new ATOM 0 HZ1 LYS A 23 -20.569 12.013 -3.170 1.00 2.28 H new ATOM 0 HZ2 LYS A 23 -21.434 10.962 -2.156 1.00 2.28 H new ATOM 0 HZ3 LYS A 23 -20.525 12.230 -1.486 1.00 2.28 H new ATOM 382 N ALA A 24 -16.642 4.961 -2.741 1.00 0.68 N ATOM 383 CA ALA A 24 -16.822 3.695 -3.523 1.00 0.70 C ATOM 384 C ALA A 24 -17.339 2.570 -2.611 1.00 0.71 C ATOM 385 O ALA A 24 -17.310 2.699 -1.403 1.00 0.71 O ATOM 386 CB ALA A 24 -15.428 3.348 -4.050 1.00 0.62 C ATOM 0 H ALA A 24 -15.699 5.349 -2.763 1.00 0.68 H new ATOM 0 HA ALA A 24 -17.548 3.814 -4.328 1.00 0.70 H new ATOM 0 HB1 ALA A 24 -15.478 2.429 -4.635 1.00 0.62 H new ATOM 0 HB2 ALA A 24 -15.065 4.160 -4.680 1.00 0.62 H new ATOM 0 HB3 ALA A 24 -14.747 3.207 -3.211 1.00 0.62 H new ATOM 392 N PRO A 25 -17.799 1.494 -3.215 1.00 0.77 N ATOM 393 CA PRO A 25 -18.322 0.353 -2.422 1.00 0.82 C ATOM 394 C PRO A 25 -17.181 -0.335 -1.670 1.00 0.71 C ATOM 395 O PRO A 25 -16.022 -0.176 -2.003 1.00 0.60 O ATOM 396 CB PRO A 25 -18.923 -0.575 -3.476 1.00 0.93 C ATOM 397 CG PRO A 25 -18.198 -0.238 -4.737 1.00 0.91 C ATOM 398 CD PRO A 25 -17.874 1.229 -4.662 1.00 0.84 C ATOM 0 HA PRO A 25 -19.049 0.651 -1.666 1.00 0.82 H new ATOM 0 HB2 PRO A 25 -18.784 -1.622 -3.207 1.00 0.93 H new ATOM 0 HB3 PRO A 25 -19.996 -0.413 -3.581 1.00 0.93 H new ATOM 0 HG2 PRO A 25 -17.289 -0.832 -4.833 1.00 0.91 H new ATOM 0 HG3 PRO A 25 -18.814 -0.455 -5.609 1.00 0.91 H new ATOM 0 HD2 PRO A 25 -16.932 1.457 -5.161 1.00 0.84 H new ATOM 0 HD3 PRO A 25 -18.643 1.834 -5.141 1.00 0.84 H new ATOM 406 N LYS A 26 -17.504 -1.097 -0.656 1.00 0.76 N ATOM 407 CA LYS A 26 -16.446 -1.803 0.132 1.00 0.68 C ATOM 408 C LYS A 26 -15.594 -2.691 -0.782 1.00 0.60 C ATOM 409 O LYS A 26 -14.431 -2.931 -0.517 1.00 0.52 O ATOM 410 CB LYS A 26 -17.201 -2.655 1.155 1.00 0.82 C ATOM 411 CG LYS A 26 -17.852 -1.745 2.200 1.00 0.93 C ATOM 412 CD LYS A 26 -18.606 -2.597 3.223 1.00 1.22 C ATOM 413 CE LYS A 26 -19.894 -3.136 2.596 1.00 1.61 C ATOM 414 NZ LYS A 26 -20.565 -3.894 3.690 1.00 2.00 N ATOM 0 H LYS A 26 -18.459 -1.262 -0.338 1.00 0.76 H new ATOM 0 HA LYS A 26 -15.765 -1.101 0.612 1.00 0.68 H new ATOM 0 HB2 LYS A 26 -17.962 -3.253 0.654 1.00 0.82 H new ATOM 0 HB3 LYS A 26 -16.516 -3.351 1.640 1.00 0.82 H new ATOM 0 HG2 LYS A 26 -17.091 -1.146 2.700 1.00 0.93 H new ATOM 0 HG3 LYS A 26 -18.537 -1.049 1.715 1.00 0.93 H new ATOM 0 HD2 LYS A 26 -17.978 -3.424 3.555 1.00 1.22 H new ATOM 0 HD3 LYS A 26 -18.841 -2.001 4.105 1.00 1.22 H new ATOM 0 HE2 LYS A 26 -20.525 -2.326 2.232 1.00 1.61 H new ATOM 0 HE3 LYS A 26 -19.679 -3.780 1.743 1.00 1.61 H new ATOM 0 HZ1 LYS A 26 -21.458 -4.295 3.338 1.00 2.00 H new ATOM 0 HZ2 LYS A 26 -19.943 -4.663 4.012 1.00 2.00 H new ATOM 0 HZ3 LYS A 26 -20.763 -3.254 4.485 1.00 2.00 H new ATOM 428 N GLU A 27 -16.170 -3.188 -1.847 1.00 0.66 N ATOM 429 CA GLU A 27 -15.402 -4.076 -2.775 1.00 0.65 C ATOM 430 C GLU A 27 -14.182 -3.347 -3.348 1.00 0.56 C ATOM 431 O GLU A 27 -13.118 -3.924 -3.479 1.00 0.55 O ATOM 432 CB GLU A 27 -16.383 -4.436 -3.892 1.00 0.78 C ATOM 433 CG GLU A 27 -17.455 -5.370 -3.335 1.00 1.25 C ATOM 434 CD GLU A 27 -18.542 -5.594 -4.388 1.00 1.61 C ATOM 435 OE1 GLU A 27 -19.429 -4.762 -4.483 1.00 2.08 O ATOM 436 OE2 GLU A 27 -18.469 -6.596 -5.081 1.00 2.22 O ATOM 0 H GLU A 27 -17.139 -3.018 -2.115 1.00 0.66 H new ATOM 0 HA GLU A 27 -15.022 -4.960 -2.262 1.00 0.65 H new ATOM 0 HB2 GLU A 27 -16.843 -3.533 -4.294 1.00 0.78 H new ATOM 0 HB3 GLU A 27 -15.855 -4.918 -4.715 1.00 0.78 H new ATOM 0 HG2 GLU A 27 -17.009 -6.323 -3.051 1.00 1.25 H new ATOM 0 HG3 GLU A 27 -17.892 -4.941 -2.433 1.00 1.25 H new ATOM 443 N ASP A 28 -14.320 -2.088 -3.685 1.00 0.53 N ATOM 444 CA ASP A 28 -13.155 -1.332 -4.247 1.00 0.49 C ATOM 445 C ASP A 28 -12.101 -1.088 -3.167 1.00 0.39 C ATOM 446 O ASP A 28 -10.917 -1.257 -3.393 1.00 0.36 O ATOM 447 CB ASP A 28 -13.733 0.004 -4.720 1.00 0.52 C ATOM 448 CG ASP A 28 -14.401 -0.164 -6.092 1.00 0.68 C ATOM 449 OD1 ASP A 28 -14.090 -1.128 -6.776 1.00 1.46 O ATOM 450 OD2 ASP A 28 -15.211 0.680 -6.438 1.00 1.05 O ATOM 0 H ASP A 28 -15.184 -1.553 -3.596 1.00 0.53 H new ATOM 0 HA ASP A 28 -12.669 -1.882 -5.053 1.00 0.49 H new ATOM 0 HB2 ASP A 28 -14.460 0.371 -3.996 1.00 0.52 H new ATOM 0 HB3 ASP A 28 -12.941 0.750 -4.782 1.00 0.52 H new ATOM 455 N VAL A 29 -12.526 -0.686 -2.001 1.00 0.37 N ATOM 456 CA VAL A 29 -11.557 -0.417 -0.897 1.00 0.32 C ATOM 457 C VAL A 29 -10.918 -1.729 -0.419 1.00 0.29 C ATOM 458 O VAL A 29 -9.714 -1.824 -0.277 1.00 0.27 O ATOM 459 CB VAL A 29 -12.396 0.233 0.212 1.00 0.38 C ATOM 460 CG1 VAL A 29 -11.522 0.533 1.433 1.00 0.57 C ATOM 461 CG2 VAL A 29 -12.996 1.543 -0.311 1.00 0.65 C ATOM 0 H VAL A 29 -13.506 -0.531 -1.763 1.00 0.37 H new ATOM 0 HA VAL A 29 -10.735 0.228 -1.208 1.00 0.32 H new ATOM 0 HB VAL A 29 -13.191 -0.454 0.504 1.00 0.38 H new ATOM 0 HG11 VAL A 29 -12.130 0.994 2.211 1.00 0.57 H new ATOM 0 HG12 VAL A 29 -11.092 -0.395 1.810 1.00 0.57 H new ATOM 0 HG13 VAL A 29 -10.720 1.214 1.148 1.00 0.57 H new ATOM 0 HG21 VAL A 29 -13.593 2.008 0.473 1.00 0.65 H new ATOM 0 HG22 VAL A 29 -12.193 2.219 -0.605 1.00 0.65 H new ATOM 0 HG23 VAL A 29 -13.629 1.334 -1.173 1.00 0.65 H new ATOM 471 N ASP A 30 -11.719 -2.734 -0.164 1.00 0.34 N ATOM 472 CA ASP A 30 -11.165 -4.042 0.316 1.00 0.37 C ATOM 473 C ASP A 30 -10.189 -4.647 -0.702 1.00 0.34 C ATOM 474 O ASP A 30 -9.095 -5.051 -0.358 1.00 0.34 O ATOM 475 CB ASP A 30 -12.383 -4.954 0.490 1.00 0.45 C ATOM 476 CG ASP A 30 -13.192 -4.512 1.714 1.00 0.51 C ATOM 477 OD1 ASP A 30 -12.598 -3.966 2.631 1.00 1.02 O ATOM 478 OD2 ASP A 30 -14.391 -4.734 1.716 1.00 1.33 O ATOM 0 H ASP A 30 -12.733 -2.707 -0.267 1.00 0.34 H new ATOM 0 HA ASP A 30 -10.603 -3.917 1.241 1.00 0.37 H new ATOM 0 HB2 ASP A 30 -13.007 -4.917 -0.403 1.00 0.45 H new ATOM 0 HB3 ASP A 30 -12.060 -5.988 0.610 1.00 0.45 H new ATOM 483 N ALA A 31 -10.577 -4.724 -1.948 1.00 0.36 N ATOM 484 CA ALA A 31 -9.666 -5.313 -2.978 1.00 0.38 C ATOM 485 C ALA A 31 -8.383 -4.494 -3.085 1.00 0.33 C ATOM 486 O ALA A 31 -7.290 -5.029 -3.096 1.00 0.36 O ATOM 487 CB ALA A 31 -10.445 -5.257 -4.293 1.00 0.46 C ATOM 0 H ALA A 31 -11.481 -4.406 -2.298 1.00 0.36 H new ATOM 0 HA ALA A 31 -9.374 -6.332 -2.724 1.00 0.38 H new ATOM 0 HB1 ALA A 31 -9.836 -5.674 -5.095 1.00 0.46 H new ATOM 0 HB2 ALA A 31 -11.364 -5.836 -4.197 1.00 0.46 H new ATOM 0 HB3 ALA A 31 -10.692 -4.221 -4.526 1.00 0.46 H new ATOM 493 N ALA A 32 -8.518 -3.200 -3.177 1.00 0.32 N ATOM 494 CA ALA A 32 -7.315 -2.324 -3.301 1.00 0.34 C ATOM 495 C ALA A 32 -6.456 -2.399 -2.038 1.00 0.31 C ATOM 496 O ALA A 32 -5.242 -2.444 -2.118 1.00 0.36 O ATOM 497 CB ALA A 32 -7.870 -0.911 -3.494 1.00 0.39 C ATOM 0 H ALA A 32 -9.412 -2.708 -3.172 1.00 0.32 H new ATOM 0 HA ALA A 32 -6.674 -2.628 -4.128 1.00 0.34 H new ATOM 0 HB1 ALA A 32 -7.044 -0.206 -3.593 1.00 0.39 H new ATOM 0 HB2 ALA A 32 -8.483 -0.881 -4.395 1.00 0.39 H new ATOM 0 HB3 ALA A 32 -8.478 -0.638 -2.632 1.00 0.39 H new ATOM 503 N VAL A 33 -7.065 -2.413 -0.871 1.00 0.26 N ATOM 504 CA VAL A 33 -6.251 -2.488 0.379 1.00 0.29 C ATOM 505 C VAL A 33 -5.551 -3.847 0.414 1.00 0.31 C ATOM 506 O VAL A 33 -4.407 -3.959 0.812 1.00 0.35 O ATOM 507 CB VAL A 33 -7.239 -2.243 1.556 1.00 0.31 C ATOM 508 CG1 VAL A 33 -7.873 -3.534 2.109 1.00 0.55 C ATOM 509 CG2 VAL A 33 -6.491 -1.539 2.690 1.00 0.57 C ATOM 0 H VAL A 33 -8.075 -2.376 -0.736 1.00 0.26 H new ATOM 0 HA VAL A 33 -5.459 -1.741 0.442 1.00 0.29 H new ATOM 0 HB VAL A 33 -8.052 -1.632 1.164 1.00 0.31 H new ATOM 0 HG11 VAL A 33 -8.550 -3.286 2.927 1.00 0.55 H new ATOM 0 HG12 VAL A 33 -8.429 -4.034 1.317 1.00 0.55 H new ATOM 0 HG13 VAL A 33 -7.089 -4.196 2.476 1.00 0.55 H new ATOM 0 HG21 VAL A 33 -7.174 -1.362 3.521 1.00 0.57 H new ATOM 0 HG22 VAL A 33 -5.665 -2.166 3.026 1.00 0.57 H new ATOM 0 HG23 VAL A 33 -6.100 -0.586 2.332 1.00 0.57 H new ATOM 519 N LYS A 34 -6.227 -4.871 -0.044 1.00 0.30 N ATOM 520 CA LYS A 34 -5.602 -6.226 -0.091 1.00 0.34 C ATOM 521 C LYS A 34 -4.360 -6.170 -0.989 1.00 0.35 C ATOM 522 O LYS A 34 -3.340 -6.765 -0.700 1.00 0.38 O ATOM 523 CB LYS A 34 -6.673 -7.147 -0.684 1.00 0.35 C ATOM 524 CG LYS A 34 -6.176 -8.594 -0.672 1.00 1.04 C ATOM 525 CD LYS A 34 -7.253 -9.508 -1.262 1.00 1.51 C ATOM 526 CE LYS A 34 -6.756 -10.956 -1.251 1.00 2.23 C ATOM 527 NZ LYS A 34 -7.970 -11.787 -1.493 1.00 2.82 N ATOM 0 H LYS A 34 -7.186 -4.826 -0.388 1.00 0.30 H new ATOM 0 HA LYS A 34 -5.282 -6.583 0.888 1.00 0.34 H new ATOM 0 HB2 LYS A 34 -7.595 -7.065 -0.109 1.00 0.35 H new ATOM 0 HB3 LYS A 34 -6.905 -6.841 -1.704 1.00 0.35 H new ATOM 0 HG2 LYS A 34 -5.256 -8.679 -1.250 1.00 1.04 H new ATOM 0 HG3 LYS A 34 -5.942 -8.901 0.347 1.00 1.04 H new ATOM 0 HD2 LYS A 34 -8.173 -9.424 -0.684 1.00 1.51 H new ATOM 0 HD3 LYS A 34 -7.488 -9.201 -2.281 1.00 1.51 H new ATOM 0 HE2 LYS A 34 -6.005 -11.121 -2.024 1.00 2.23 H new ATOM 0 HE3 LYS A 34 -6.291 -11.206 -0.297 1.00 2.23 H new ATOM 0 HZ1 LYS A 34 -7.707 -12.793 -1.499 1.00 2.82 H new ATOM 0 HZ2 LYS A 34 -8.664 -11.615 -0.738 1.00 2.82 H new ATOM 0 HZ3 LYS A 34 -8.387 -11.533 -2.411 1.00 2.82 H new ATOM 541 N GLN A 35 -4.457 -5.452 -2.082 1.00 0.36 N ATOM 542 CA GLN A 35 -3.298 -5.338 -3.022 1.00 0.40 C ATOM 543 C GLN A 35 -2.096 -4.714 -2.307 1.00 0.41 C ATOM 544 O GLN A 35 -1.001 -5.242 -2.343 1.00 0.40 O ATOM 545 CB GLN A 35 -3.785 -4.409 -4.141 1.00 0.47 C ATOM 546 CG GLN A 35 -2.796 -4.452 -5.310 1.00 0.56 C ATOM 547 CD GLN A 35 -3.307 -3.568 -6.451 1.00 1.04 C ATOM 548 OE1 GLN A 35 -3.829 -2.496 -6.218 1.00 1.73 O ATOM 549 NE2 GLN A 35 -3.176 -3.976 -7.684 1.00 1.71 N ATOM 0 H GLN A 35 -5.292 -4.938 -2.364 1.00 0.36 H new ATOM 0 HA GLN A 35 -2.980 -6.309 -3.401 1.00 0.40 H new ATOM 0 HB2 GLN A 35 -4.775 -4.716 -4.478 1.00 0.47 H new ATOM 0 HB3 GLN A 35 -3.878 -3.389 -3.767 1.00 0.47 H new ATOM 0 HG2 GLN A 35 -1.815 -4.108 -4.982 1.00 0.56 H new ATOM 0 HG3 GLN A 35 -2.674 -5.478 -5.658 1.00 0.56 H new ATOM 0 HE21 GLN A 35 -2.738 -4.876 -7.880 1.00 1.71 H new ATOM 0 HE22 GLN A 35 -3.512 -3.395 -8.452 1.00 1.71 H new ATOM 558 N LEU A 36 -2.299 -3.598 -1.651 1.00 0.47 N ATOM 559 CA LEU A 36 -1.172 -2.939 -0.918 1.00 0.55 C ATOM 560 C LEU A 36 -0.624 -3.894 0.155 1.00 0.52 C ATOM 561 O LEU A 36 0.569 -3.963 0.383 1.00 0.53 O ATOM 562 CB LEU A 36 -1.763 -1.614 -0.356 1.00 0.72 C ATOM 563 CG LEU A 36 -1.871 -1.603 1.183 1.00 0.59 C ATOM 564 CD1 LEU A 36 -0.480 -1.408 1.799 1.00 1.53 C ATOM 565 CD2 LEU A 36 -2.785 -0.455 1.619 1.00 1.26 C ATOM 0 H LEU A 36 -3.195 -3.115 -1.591 1.00 0.47 H new ATOM 0 HA LEU A 36 -0.313 -2.707 -1.548 1.00 0.55 H new ATOM 0 HB2 LEU A 36 -1.138 -0.780 -0.676 1.00 0.72 H new ATOM 0 HB3 LEU A 36 -2.752 -1.454 -0.785 1.00 0.72 H new ATOM 0 HG LEU A 36 -2.285 -2.552 1.522 1.00 0.59 H new ATOM 0 HD11 LEU A 36 -0.561 -1.401 2.886 1.00 1.53 H new ATOM 0 HD12 LEU A 36 0.173 -2.224 1.489 1.00 1.53 H new ATOM 0 HD13 LEU A 36 -0.062 -0.460 1.460 1.00 1.53 H new ATOM 0 HD21 LEU A 36 -2.863 -0.445 2.706 1.00 1.26 H new ATOM 0 HD22 LEU A 36 -2.368 0.492 1.276 1.00 1.26 H new ATOM 0 HD23 LEU A 36 -3.775 -0.594 1.185 1.00 1.26 H new ATOM 577 N LEU A 37 -1.493 -4.630 0.811 1.00 0.51 N ATOM 578 CA LEU A 37 -1.024 -5.581 1.865 1.00 0.53 C ATOM 579 C LEU A 37 -0.034 -6.575 1.267 1.00 0.47 C ATOM 580 O LEU A 37 0.982 -6.885 1.861 1.00 0.48 O ATOM 581 CB LEU A 37 -2.276 -6.296 2.360 1.00 0.59 C ATOM 582 CG LEU A 37 -2.907 -5.490 3.495 1.00 0.75 C ATOM 583 CD1 LEU A 37 -4.327 -5.996 3.755 1.00 1.36 C ATOM 584 CD2 LEU A 37 -2.068 -5.665 4.763 1.00 1.24 C ATOM 0 H LEU A 37 -2.502 -4.612 0.661 1.00 0.51 H new ATOM 0 HA LEU A 37 -0.511 -5.070 2.680 1.00 0.53 H new ATOM 0 HB2 LEU A 37 -2.988 -6.413 1.543 1.00 0.59 H new ATOM 0 HB3 LEU A 37 -2.022 -7.297 2.708 1.00 0.59 H new ATOM 0 HG LEU A 37 -2.942 -4.436 3.218 1.00 0.75 H new ATOM 0 HD11 LEU A 37 -4.776 -5.420 4.565 1.00 1.36 H new ATOM 0 HD12 LEU A 37 -4.926 -5.880 2.852 1.00 1.36 H new ATOM 0 HD13 LEU A 37 -4.293 -7.049 4.034 1.00 1.36 H new ATOM 0 HD21 LEU A 37 -2.514 -5.092 5.576 1.00 1.24 H new ATOM 0 HD22 LEU A 37 -2.038 -6.720 5.036 1.00 1.24 H new ATOM 0 HD23 LEU A 37 -1.054 -5.308 4.581 1.00 1.24 H new ATOM 596 N SER A 38 -0.309 -7.057 0.080 1.00 0.41 N ATOM 597 CA SER A 38 0.636 -8.009 -0.576 1.00 0.39 C ATOM 598 C SER A 38 1.995 -7.327 -0.762 1.00 0.37 C ATOM 599 O SER A 38 3.034 -7.928 -0.563 1.00 0.37 O ATOM 600 CB SER A 38 0.005 -8.351 -1.925 1.00 0.42 C ATOM 601 OG SER A 38 -1.159 -9.139 -1.710 1.00 1.31 O ATOM 0 H SER A 38 -1.144 -6.833 -0.460 1.00 0.41 H new ATOM 0 HA SER A 38 0.802 -8.909 0.016 1.00 0.39 H new ATOM 0 HB2 SER A 38 -0.253 -7.438 -2.461 1.00 0.42 H new ATOM 0 HB3 SER A 38 0.717 -8.895 -2.546 1.00 0.42 H new ATOM 0 HG SER A 38 -1.569 -9.360 -2.573 1.00 1.31 H new ATOM 607 N LEU A 39 1.987 -6.067 -1.130 1.00 0.39 N ATOM 608 CA LEU A 39 3.276 -5.335 -1.317 1.00 0.43 C ATOM 609 C LEU A 39 3.960 -5.163 0.039 1.00 0.44 C ATOM 610 O LEU A 39 5.151 -5.366 0.178 1.00 0.42 O ATOM 611 CB LEU A 39 2.891 -3.965 -1.897 1.00 0.54 C ATOM 612 CG LEU A 39 2.145 -4.122 -3.233 1.00 0.57 C ATOM 613 CD1 LEU A 39 1.962 -2.743 -3.871 1.00 0.72 C ATOM 614 CD2 LEU A 39 2.939 -5.017 -4.196 1.00 0.61 C ATOM 0 H LEU A 39 1.146 -5.518 -1.308 1.00 0.39 H new ATOM 0 HA LEU A 39 3.965 -5.867 -1.974 1.00 0.43 H new ATOM 0 HB2 LEU A 39 2.262 -3.429 -1.186 1.00 0.54 H new ATOM 0 HB3 LEU A 39 3.788 -3.364 -2.046 1.00 0.54 H new ATOM 0 HG LEU A 39 1.176 -4.583 -3.041 1.00 0.57 H new ATOM 0 HD11 LEU A 39 1.434 -2.848 -4.819 1.00 0.72 H new ATOM 0 HD12 LEU A 39 1.384 -2.106 -3.202 1.00 0.72 H new ATOM 0 HD13 LEU A 39 2.938 -2.291 -4.048 1.00 0.72 H new ATOM 0 HD21 LEU A 39 2.394 -5.115 -5.135 1.00 0.61 H new ATOM 0 HD22 LEU A 39 3.914 -4.570 -4.388 1.00 0.61 H new ATOM 0 HD23 LEU A 39 3.073 -6.002 -3.750 1.00 0.61 H new ATOM 626 N LYS A 40 3.200 -4.809 1.044 1.00 0.55 N ATOM 627 CA LYS A 40 3.776 -4.641 2.413 1.00 0.65 C ATOM 628 C LYS A 40 4.392 -5.958 2.884 1.00 0.60 C ATOM 629 O LYS A 40 5.427 -5.978 3.524 1.00 0.64 O ATOM 630 CB LYS A 40 2.598 -4.245 3.309 1.00 0.85 C ATOM 631 CG LYS A 40 3.089 -4.048 4.746 1.00 1.33 C ATOM 632 CD LYS A 40 2.069 -3.225 5.536 1.00 1.42 C ATOM 633 CE LYS A 40 0.757 -4.007 5.653 1.00 2.23 C ATOM 634 NZ LYS A 40 -0.143 -3.135 6.459 1.00 2.38 N ATOM 0 H LYS A 40 2.199 -4.628 0.975 1.00 0.55 H new ATOM 0 HA LYS A 40 4.565 -3.889 2.437 1.00 0.65 H new ATOM 0 HB2 LYS A 40 2.141 -3.326 2.941 1.00 0.85 H new ATOM 0 HB3 LYS A 40 1.830 -5.018 3.279 1.00 0.85 H new ATOM 0 HG2 LYS A 40 3.238 -5.016 5.225 1.00 1.33 H new ATOM 0 HG3 LYS A 40 4.054 -3.542 4.744 1.00 1.33 H new ATOM 0 HD2 LYS A 40 2.459 -2.999 6.528 1.00 1.42 H new ATOM 0 HD3 LYS A 40 1.892 -2.271 5.038 1.00 1.42 H new ATOM 0 HE2 LYS A 40 0.331 -4.212 4.671 1.00 2.23 H new ATOM 0 HE3 LYS A 40 0.914 -4.969 6.140 1.00 2.23 H new ATOM 0 HZ1 LYS A 40 -1.063 -3.605 6.582 1.00 2.38 H new ATOM 0 HZ2 LYS A 40 0.285 -2.962 7.391 1.00 2.38 H new ATOM 0 HZ3 LYS A 40 -0.280 -2.229 5.968 1.00 2.38 H new ATOM 648 N ALA A 41 3.747 -7.055 2.583 1.00 0.59 N ATOM 649 CA ALA A 41 4.272 -8.382 3.024 1.00 0.64 C ATOM 650 C ALA A 41 5.670 -8.621 2.451 1.00 0.59 C ATOM 651 O ALA A 41 6.552 -9.096 3.143 1.00 0.67 O ATOM 652 CB ALA A 41 3.284 -9.407 2.465 1.00 0.69 C ATOM 0 H ALA A 41 2.878 -7.089 2.050 1.00 0.59 H new ATOM 0 HA ALA A 41 4.360 -8.447 4.109 1.00 0.64 H new ATOM 0 HB1 ALA A 41 3.602 -10.411 2.747 1.00 0.69 H new ATOM 0 HB2 ALA A 41 2.291 -9.214 2.870 1.00 0.69 H new ATOM 0 HB3 ALA A 41 3.254 -9.328 1.378 1.00 0.69 H new ATOM 658 N GLU A 42 5.889 -8.286 1.201 1.00 0.52 N ATOM 659 CA GLU A 42 7.246 -8.490 0.607 1.00 0.59 C ATOM 660 C GLU A 42 8.277 -7.641 1.359 1.00 0.61 C ATOM 661 O GLU A 42 9.368 -8.092 1.649 1.00 0.73 O ATOM 662 CB GLU A 42 7.121 -8.044 -0.852 1.00 0.61 C ATOM 663 CG GLU A 42 6.261 -9.056 -1.614 1.00 0.68 C ATOM 664 CD GLU A 42 6.014 -8.555 -3.038 1.00 1.22 C ATOM 665 OE1 GLU A 42 6.821 -8.859 -3.901 1.00 1.90 O ATOM 666 OE2 GLU A 42 5.019 -7.878 -3.243 1.00 1.79 O ATOM 0 H GLU A 42 5.193 -7.884 0.573 1.00 0.52 H new ATOM 0 HA GLU A 42 7.580 -9.525 0.676 1.00 0.59 H new ATOM 0 HB2 GLU A 42 6.671 -7.053 -0.905 1.00 0.61 H new ATOM 0 HB3 GLU A 42 8.108 -7.970 -1.308 1.00 0.61 H new ATOM 0 HG2 GLU A 42 6.760 -10.025 -1.641 1.00 0.68 H new ATOM 0 HG3 GLU A 42 5.311 -9.201 -1.099 1.00 0.68 H new ATOM 673 N TYR A 43 7.929 -6.422 1.693 1.00 0.56 N ATOM 674 CA TYR A 43 8.879 -5.544 2.450 1.00 0.66 C ATOM 675 C TYR A 43 9.229 -6.203 3.792 1.00 0.73 C ATOM 676 O TYR A 43 10.356 -6.180 4.245 1.00 0.86 O ATOM 677 CB TYR A 43 8.119 -4.234 2.681 1.00 0.69 C ATOM 678 CG TYR A 43 9.069 -3.069 2.542 1.00 0.83 C ATOM 679 CD1 TYR A 43 10.228 -3.015 3.322 1.00 1.42 C ATOM 680 CD2 TYR A 43 8.791 -2.046 1.629 1.00 1.68 C ATOM 681 CE1 TYR A 43 11.111 -1.936 3.190 1.00 1.65 C ATOM 682 CE2 TYR A 43 9.673 -0.968 1.495 1.00 1.98 C ATOM 683 CZ TYR A 43 10.833 -0.912 2.276 1.00 1.59 C ATOM 684 OH TYR A 43 11.705 0.149 2.144 1.00 2.03 O ATOM 0 H TYR A 43 7.028 -5.996 1.475 1.00 0.56 H new ATOM 0 HA TYR A 43 9.812 -5.379 1.912 1.00 0.66 H new ATOM 0 HB2 TYR A 43 7.306 -4.141 1.961 1.00 0.69 H new ATOM 0 HB3 TYR A 43 7.668 -4.233 3.673 1.00 0.69 H new ATOM 0 HD1 TYR A 43 10.442 -3.805 4.026 1.00 1.42 H new ATOM 0 HD2 TYR A 43 7.895 -2.088 1.027 1.00 1.68 H new ATOM 0 HE1 TYR A 43 12.006 -1.894 3.793 1.00 1.65 H new ATOM 0 HE2 TYR A 43 9.459 -0.179 0.789 1.00 1.98 H new ATOM 0 HH TYR A 43 11.258 0.883 1.673 1.00 2.03 H new ATOM 694 N LYS A 44 8.244 -6.786 4.421 1.00 0.73 N ATOM 695 CA LYS A 44 8.450 -7.462 5.743 1.00 0.89 C ATOM 696 C LYS A 44 9.473 -8.596 5.631 1.00 0.98 C ATOM 697 O LYS A 44 10.200 -8.882 6.564 1.00 1.13 O ATOM 698 CB LYS A 44 7.076 -8.037 6.100 1.00 0.95 C ATOM 699 CG LYS A 44 7.122 -8.693 7.481 1.00 1.37 C ATOM 700 CD LYS A 44 5.747 -9.287 7.793 1.00 1.45 C ATOM 701 CE LYS A 44 5.715 -9.791 9.236 1.00 2.00 C ATOM 702 NZ LYS A 44 4.285 -9.687 9.638 1.00 2.12 N ATOM 0 H LYS A 44 7.287 -6.825 4.071 1.00 0.73 H new ATOM 0 HA LYS A 44 8.831 -6.770 6.494 1.00 0.89 H new ATOM 0 HB2 LYS A 44 6.328 -7.244 6.090 1.00 0.95 H new ATOM 0 HB3 LYS A 44 6.774 -8.769 5.351 1.00 0.95 H new ATOM 0 HG2 LYS A 44 7.883 -9.473 7.503 1.00 1.37 H new ATOM 0 HG3 LYS A 44 7.396 -7.959 8.238 1.00 1.37 H new ATOM 0 HD2 LYS A 44 4.973 -8.534 7.644 1.00 1.45 H new ATOM 0 HD3 LYS A 44 5.531 -10.106 7.107 1.00 1.45 H new ATOM 0 HE2 LYS A 44 6.073 -10.818 9.305 1.00 2.00 H new ATOM 0 HE3 LYS A 44 6.353 -9.187 9.881 1.00 2.00 H new ATOM 0 HZ1 LYS A 44 4.175 -10.015 10.619 1.00 2.12 H new ATOM 0 HZ2 LYS A 44 3.976 -8.697 9.567 1.00 2.12 H new ATOM 0 HZ3 LYS A 44 3.704 -10.277 9.009 1.00 2.12 H new ATOM 716 N GLU A 45 9.500 -9.269 4.512 1.00 0.96 N ATOM 717 CA GLU A 45 10.434 -10.425 4.341 1.00 1.12 C ATOM 718 C GLU A 45 11.893 -10.022 4.593 1.00 1.23 C ATOM 719 O GLU A 45 12.643 -10.778 5.185 1.00 1.40 O ATOM 720 CB GLU A 45 10.252 -10.874 2.891 1.00 1.12 C ATOM 721 CG GLU A 45 8.858 -11.490 2.716 1.00 1.13 C ATOM 722 CD GLU A 45 8.656 -11.948 1.263 1.00 1.70 C ATOM 723 OE1 GLU A 45 9.483 -11.619 0.426 1.00 2.07 O ATOM 724 OE2 GLU A 45 7.669 -12.621 1.013 1.00 2.41 O ATOM 0 H GLU A 45 8.912 -9.068 3.703 1.00 0.96 H new ATOM 0 HA GLU A 45 10.212 -11.217 5.056 1.00 1.12 H new ATOM 0 HB2 GLU A 45 10.373 -10.025 2.219 1.00 1.12 H new ATOM 0 HB3 GLU A 45 11.019 -11.602 2.626 1.00 1.12 H new ATOM 0 HG2 GLU A 45 8.740 -12.337 3.391 1.00 1.13 H new ATOM 0 HG3 GLU A 45 8.094 -10.760 2.984 1.00 1.13 H new ATOM 731 N LYS A 46 12.314 -8.861 4.147 1.00 1.19 N ATOM 732 CA LYS A 46 13.740 -8.464 4.372 1.00 1.38 C ATOM 733 C LYS A 46 14.059 -8.354 5.868 1.00 1.48 C ATOM 734 O LYS A 46 14.950 -9.020 6.360 1.00 1.64 O ATOM 735 CB LYS A 46 13.913 -7.102 3.694 1.00 1.36 C ATOM 736 CG LYS A 46 13.861 -7.262 2.171 1.00 1.34 C ATOM 737 CD LYS A 46 14.097 -5.898 1.514 1.00 1.84 C ATOM 738 CE LYS A 46 14.076 -6.046 -0.012 1.00 1.81 C ATOM 739 NZ LYS A 46 14.064 -4.650 -0.546 1.00 2.31 N ATOM 0 H LYS A 46 11.742 -8.182 3.645 1.00 1.19 H new ATOM 0 HA LYS A 46 14.418 -9.212 3.961 1.00 1.38 H new ATOM 0 HB2 LYS A 46 13.128 -6.421 4.023 1.00 1.36 H new ATOM 0 HB3 LYS A 46 14.864 -6.658 3.989 1.00 1.36 H new ATOM 0 HG2 LYS A 46 14.618 -7.974 1.842 1.00 1.34 H new ATOM 0 HG3 LYS A 46 12.894 -7.663 1.868 1.00 1.34 H new ATOM 0 HD2 LYS A 46 13.328 -5.194 1.831 1.00 1.84 H new ATOM 0 HD3 LYS A 46 15.055 -5.490 1.836 1.00 1.84 H new ATOM 0 HE2 LYS A 46 14.949 -6.594 -0.366 1.00 1.81 H new ATOM 0 HE3 LYS A 46 13.197 -6.600 -0.341 1.00 1.81 H new ATOM 0 HZ1 LYS A 46 14.049 -4.676 -1.586 1.00 2.31 H new ATOM 0 HZ2 LYS A 46 13.218 -4.153 -0.200 1.00 2.31 H new ATOM 0 HZ3 LYS A 46 14.916 -4.148 -0.224 1.00 2.31 H new ATOM 753 N THR A 47 13.349 -7.524 6.598 1.00 1.46 N ATOM 754 CA THR A 47 13.635 -7.386 8.064 1.00 1.61 C ATOM 755 C THR A 47 12.403 -6.872 8.823 1.00 1.64 C ATOM 756 O THR A 47 12.526 -6.270 9.874 1.00 1.83 O ATOM 757 CB THR A 47 14.781 -6.372 8.157 1.00 1.71 C ATOM 758 OG1 THR A 47 15.743 -6.643 7.146 1.00 2.51 O ATOM 759 CG2 THR A 47 15.446 -6.470 9.531 1.00 1.98 C ATOM 0 H THR A 47 12.590 -6.941 6.246 1.00 1.46 H new ATOM 0 HA THR A 47 13.895 -8.345 8.512 1.00 1.61 H new ATOM 0 HB THR A 47 14.382 -5.367 8.018 1.00 1.71 H new ATOM 0 HG1 THR A 47 15.814 -7.611 7.013 1.00 2.51 H new ATOM 0 HG21 THR A 47 16.260 -5.748 9.594 1.00 1.98 H new ATOM 0 HG22 THR A 47 14.711 -6.256 10.307 1.00 1.98 H new ATOM 0 HG23 THR A 47 15.841 -7.476 9.673 1.00 1.98 H new ATOM 767 N GLY A 48 11.224 -7.098 8.301 1.00 1.53 N ATOM 768 CA GLY A 48 9.987 -6.616 8.992 1.00 1.65 C ATOM 769 C GLY A 48 9.880 -5.091 8.904 1.00 1.57 C ATOM 770 O GLY A 48 9.432 -4.442 9.831 1.00 1.86 O ATOM 0 H GLY A 48 11.063 -7.596 7.425 1.00 1.53 H new ATOM 0 HA2 GLY A 48 9.108 -7.074 8.538 1.00 1.65 H new ATOM 0 HA3 GLY A 48 10.004 -6.925 10.037 1.00 1.65 H new ATOM 774 N GLN A 49 10.287 -4.515 7.803 1.00 1.30 N ATOM 775 CA GLN A 49 10.209 -3.029 7.656 1.00 1.38 C ATOM 776 C GLN A 49 8.821 -2.585 7.162 1.00 1.33 C ATOM 777 O GLN A 49 8.478 -1.426 7.275 1.00 1.59 O ATOM 778 CB GLN A 49 11.282 -2.683 6.623 1.00 1.34 C ATOM 779 CG GLN A 49 12.671 -2.857 7.240 1.00 1.56 C ATOM 780 CD GLN A 49 13.732 -2.753 6.142 1.00 2.10 C ATOM 781 OE1 GLN A 49 13.480 -3.095 5.004 1.00 2.70 O ATOM 782 NE2 GLN A 49 14.916 -2.289 6.436 1.00 2.50 N ATOM 0 H GLN A 49 10.671 -5.009 6.998 1.00 1.30 H new ATOM 0 HA GLN A 49 10.366 -2.522 8.608 1.00 1.38 H new ATOM 0 HB2 GLN A 49 11.179 -3.326 5.749 1.00 1.34 H new ATOM 0 HB3 GLN A 49 11.152 -1.656 6.280 1.00 1.34 H new ATOM 0 HG2 GLN A 49 12.842 -2.094 7.999 1.00 1.56 H new ATOM 0 HG3 GLN A 49 12.741 -3.824 7.738 1.00 1.56 H new ATOM 0 HE21 GLN A 49 15.128 -2.002 7.391 1.00 2.50 H new ATOM 0 HE22 GLN A 49 15.629 -2.214 5.710 1.00 2.50 H new ATOM 791 N GLU A 50 8.024 -3.503 6.637 1.00 1.22 N ATOM 792 CA GLU A 50 6.638 -3.176 6.125 1.00 1.34 C ATOM 793 C GLU A 50 6.565 -1.809 5.413 1.00 1.37 C ATOM 794 O GLU A 50 7.572 -1.223 5.061 1.00 1.68 O ATOM 795 CB GLU A 50 5.724 -3.214 7.362 1.00 1.52 C ATOM 796 CG GLU A 50 6.052 -2.067 8.329 1.00 1.63 C ATOM 797 CD GLU A 50 4.987 -1.989 9.430 1.00 1.95 C ATOM 798 OE1 GLU A 50 3.883 -2.462 9.205 1.00 2.37 O ATOM 799 OE2 GLU A 50 5.293 -1.449 10.480 1.00 2.32 O ATOM 0 H GLU A 50 8.282 -4.485 6.540 1.00 1.22 H new ATOM 0 HA GLU A 50 6.332 -3.895 5.366 1.00 1.34 H new ATOM 0 HB2 GLU A 50 4.682 -3.144 7.050 1.00 1.52 H new ATOM 0 HB3 GLU A 50 5.840 -4.169 7.874 1.00 1.52 H new ATOM 0 HG2 GLU A 50 7.035 -2.224 8.773 1.00 1.63 H new ATOM 0 HG3 GLU A 50 6.095 -1.123 7.786 1.00 1.63 H new ATOM 806 N TYR A 51 5.374 -1.313 5.179 1.00 1.36 N ATOM 807 CA TYR A 51 5.229 0.005 4.484 1.00 1.46 C ATOM 808 C TYR A 51 5.653 1.144 5.416 1.00 1.37 C ATOM 809 O TYR A 51 4.924 1.517 6.317 1.00 1.51 O ATOM 810 CB TYR A 51 3.738 0.111 4.135 1.00 1.76 C ATOM 811 CG TYR A 51 3.449 1.424 3.434 1.00 1.54 C ATOM 812 CD1 TYR A 51 4.100 1.743 2.235 1.00 2.01 C ATOM 813 CD2 TYR A 51 2.521 2.318 3.983 1.00 1.93 C ATOM 814 CE1 TYR A 51 3.823 2.954 1.588 1.00 2.28 C ATOM 815 CE2 TYR A 51 2.243 3.528 3.334 1.00 2.22 C ATOM 816 CZ TYR A 51 2.894 3.846 2.137 1.00 2.18 C ATOM 817 OH TYR A 51 2.617 5.037 1.496 1.00 2.77 O ATOM 0 H TYR A 51 4.497 -1.763 5.439 1.00 1.36 H new ATOM 0 HA TYR A 51 5.857 0.076 3.596 1.00 1.46 H new ATOM 0 HB2 TYR A 51 3.448 -0.722 3.494 1.00 1.76 H new ATOM 0 HB3 TYR A 51 3.140 0.037 5.043 1.00 1.76 H new ATOM 0 HD1 TYR A 51 4.816 1.055 1.810 1.00 2.01 H new ATOM 0 HD2 TYR A 51 2.019 2.074 4.908 1.00 1.93 H new ATOM 0 HE1 TYR A 51 4.327 3.200 0.665 1.00 2.28 H new ATOM 0 HE2 TYR A 51 1.526 4.216 3.758 1.00 2.22 H new ATOM 0 HH TYR A 51 1.950 5.538 2.010 1.00 2.77 H new ATOM 827 N LYS A 52 6.810 1.714 5.193 1.00 1.79 N ATOM 828 CA LYS A 52 7.259 2.848 6.054 1.00 1.97 C ATOM 829 C LYS A 52 6.371 4.066 5.763 1.00 1.79 C ATOM 830 O LYS A 52 6.068 4.331 4.616 1.00 1.93 O ATOM 831 CB LYS A 52 8.712 3.116 5.654 1.00 2.70 C ATOM 832 CG LYS A 52 9.625 2.094 6.337 1.00 3.42 C ATOM 833 CD LYS A 52 10.065 2.626 7.708 1.00 3.91 C ATOM 834 CE LYS A 52 10.040 1.491 8.739 1.00 4.50 C ATOM 835 NZ LYS A 52 8.817 1.736 9.555 1.00 5.01 N ATOM 0 H LYS A 52 7.460 1.444 4.455 1.00 1.79 H new ATOM 0 HA LYS A 52 7.186 2.631 7.120 1.00 1.97 H new ATOM 0 HB2 LYS A 52 8.821 3.051 4.571 1.00 2.70 H new ATOM 0 HB3 LYS A 52 9.000 4.127 5.943 1.00 2.70 H new ATOM 0 HG2 LYS A 52 9.100 1.146 6.456 1.00 3.42 H new ATOM 0 HG3 LYS A 52 10.498 1.899 5.715 1.00 3.42 H new ATOM 0 HD2 LYS A 52 11.069 3.046 7.640 1.00 3.91 H new ATOM 0 HD3 LYS A 52 9.403 3.432 8.025 1.00 3.91 H new ATOM 0 HE2 LYS A 52 10.001 0.517 8.252 1.00 4.50 H new ATOM 0 HE3 LYS A 52 10.936 1.501 9.359 1.00 4.50 H new ATOM 0 HZ1 LYS A 52 8.732 0.998 10.283 1.00 5.01 H new ATOM 0 HZ2 LYS A 52 8.886 2.668 10.012 1.00 5.01 H new ATOM 0 HZ3 LYS A 52 7.979 1.713 8.940 1.00 5.01 H new ATOM 849 N PRO A 53 5.955 4.765 6.797 1.00 2.16 N ATOM 850 CA PRO A 53 5.071 5.939 6.590 1.00 2.66 C ATOM 851 C PRO A 53 5.840 7.104 5.958 1.00 2.84 C ATOM 852 O PRO A 53 7.010 6.994 5.643 1.00 3.45 O ATOM 853 CB PRO A 53 4.603 6.289 7.997 1.00 3.38 C ATOM 854 CG PRO A 53 5.667 5.759 8.902 1.00 3.44 C ATOM 855 CD PRO A 53 6.253 4.549 8.224 1.00 2.72 C ATOM 0 HA PRO A 53 4.245 5.731 5.910 1.00 2.66 H new ATOM 0 HB2 PRO A 53 4.484 7.366 8.117 1.00 3.38 H new ATOM 0 HB3 PRO A 53 3.637 5.835 8.216 1.00 3.38 H new ATOM 0 HG2 PRO A 53 6.435 6.512 9.079 1.00 3.44 H new ATOM 0 HG3 PRO A 53 5.251 5.494 9.874 1.00 3.44 H new ATOM 0 HD2 PRO A 53 7.326 4.472 8.401 1.00 2.72 H new ATOM 0 HD3 PRO A 53 5.802 3.627 8.592 1.00 2.72 H new ATOM 863 N GLY A 54 5.180 8.217 5.772 1.00 2.67 N ATOM 864 CA GLY A 54 5.842 9.406 5.158 1.00 2.91 C ATOM 865 C GLY A 54 6.074 9.198 3.657 1.00 2.78 C ATOM 866 O GLY A 54 6.840 9.918 3.044 1.00 3.07 O ATOM 0 H GLY A 54 4.201 8.354 6.022 1.00 2.67 H new ATOM 0 HA2 GLY A 54 5.224 10.290 5.314 1.00 2.91 H new ATOM 0 HA3 GLY A 54 6.795 9.591 5.654 1.00 2.91 H new ATOM 870 N ASN A 55 5.415 8.234 3.048 1.00 2.55 N ATOM 871 CA ASN A 55 5.597 7.996 1.573 1.00 2.74 C ATOM 872 C ASN A 55 7.088 7.805 1.233 1.00 2.67 C ATOM 873 O ASN A 55 7.929 7.902 2.106 1.00 2.81 O ATOM 874 CB ASN A 55 5.039 9.257 0.893 1.00 3.37 C ATOM 875 CG ASN A 55 3.688 8.940 0.247 1.00 3.63 C ATOM 876 OD1 ASN A 55 3.471 7.844 -0.229 1.00 3.80 O ATOM 877 ND2 ASN A 55 2.764 9.861 0.213 1.00 4.09 N ATOM 0 H ASN A 55 4.759 7.602 3.508 1.00 2.55 H new ATOM 0 HA ASN A 55 5.086 7.093 1.238 1.00 2.74 H new ATOM 0 HB2 ASN A 55 4.924 10.056 1.625 1.00 3.37 H new ATOM 0 HB3 ASN A 55 5.739 9.615 0.138 1.00 3.37 H new ATOM 0 HD21 ASN A 55 1.859 9.660 -0.213 1.00 4.09 H new ATOM 0 HD22 ASN A 55 2.946 10.781 0.613 1.00 4.09 H new ATOM 884 N PRO A 56 7.383 7.541 -0.026 1.00 2.84 N ATOM 885 CA PRO A 56 8.799 7.349 -0.435 1.00 3.03 C ATOM 886 C PRO A 56 9.563 8.683 -0.371 1.00 3.34 C ATOM 887 O PRO A 56 8.977 9.733 -0.547 1.00 4.10 O ATOM 888 CB PRO A 56 8.700 6.849 -1.875 1.00 3.64 C ATOM 889 CG PRO A 56 7.370 7.325 -2.363 1.00 3.89 C ATOM 890 CD PRO A 56 6.459 7.385 -1.166 1.00 3.29 C ATOM 0 HA PRO A 56 9.338 6.657 0.212 1.00 3.03 H new ATOM 0 HB2 PRO A 56 9.510 7.247 -2.487 1.00 3.64 H new ATOM 0 HB3 PRO A 56 8.771 5.762 -1.921 1.00 3.64 H new ATOM 0 HG2 PRO A 56 7.459 8.306 -2.830 1.00 3.89 H new ATOM 0 HG3 PRO A 56 6.971 6.648 -3.118 1.00 3.89 H new ATOM 0 HD2 PRO A 56 5.764 8.222 -1.234 1.00 3.29 H new ATOM 0 HD3 PRO A 56 5.860 6.479 -1.074 1.00 3.29 H new ATOM 898 N PRO A 57 10.851 8.603 -0.102 1.00 3.04 N ATOM 899 CA PRO A 57 11.676 9.832 0.003 1.00 3.64 C ATOM 900 C PRO A 57 11.896 10.460 -1.377 1.00 4.29 C ATOM 901 O PRO A 57 11.856 11.677 -1.465 1.00 4.82 O ATOM 902 CB PRO A 57 12.994 9.336 0.592 1.00 3.43 C ATOM 903 CG PRO A 57 13.068 7.893 0.215 1.00 2.93 C ATOM 904 CD PRO A 57 11.653 7.389 0.124 1.00 2.55 C ATOM 905 OXT PRO A 57 12.101 9.714 -2.320 1.00 4.61 O ATOM 0 HA PRO A 57 11.207 10.605 0.612 1.00 3.64 H new ATOM 0 HB2 PRO A 57 13.840 9.893 0.190 1.00 3.43 H new ATOM 0 HB3 PRO A 57 13.015 9.463 1.674 1.00 3.43 H new ATOM 0 HG2 PRO A 57 13.583 7.769 -0.737 1.00 2.93 H new ATOM 0 HG3 PRO A 57 13.631 7.329 0.958 1.00 2.93 H new ATOM 0 HD2 PRO A 57 11.536 6.677 -0.693 1.00 2.55 H new ATOM 0 HD3 PRO A 57 11.353 6.878 1.039 1.00 2.55 H new TER 913 PRO A 57