USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=12 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+ -177:sc= 0 (180deg=-0.00542) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 50:sc= 0.214 USER MOD Single : A 7 ASN : amide:sc= -1.19 K(o=-1.2,f=-7.3!) USER MOD Single : A 12 GLN : amide:sc=-0.00639 K(o=-0.0064,f=-2!) 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+ -120:sc= -0.0095 (180deg=-0.365) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -132:sc= -0.0278 (180deg=-0.293) USER MOD Single : A 43 TYR OH : rot 180:sc= -0.394 USER MOD Single : A 44 LYS NZ :NH3+ -141:sc= -0.0269 (180deg=-0.408) USER MOD Single : A 46 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.124) USER MOD Single : A 47 THR OG1 : rot -44:sc= 1.07 USER MOD Single : A 49 GLN : amide:sc=-0.00204 K(o=-0.002,f=-1.1!) 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 :FLIP amide:sc= -1.61 F(o=-3.2!,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 17.481 -0.177 -6.808 1.00 2.80 N ATOM 2 CA ASP A 1 17.058 1.154 -6.280 1.00 2.11 C ATOM 3 C ASP A 1 16.086 0.980 -5.108 1.00 1.49 C ATOM 4 O ASP A 1 14.939 0.618 -5.292 1.00 1.53 O ATOM 5 CB ASP A 1 16.363 1.843 -7.454 1.00 2.62 C ATOM 6 CG ASP A 1 17.414 2.378 -8.428 1.00 3.43 C ATOM 7 OD1 ASP A 1 18.420 2.888 -7.962 1.00 3.98 O ATOM 8 OD2 ASP A 1 17.197 2.266 -9.623 1.00 3.88 O ATOM 0 H1 ASP A 1 18.178 -0.043 -7.568 1.00 2.80 H new ATOM 0 H2 ASP A 1 17.907 -0.735 -6.041 1.00 2.80 H new ATOM 0 H3 ASP A 1 16.652 -0.681 -7.183 1.00 2.80 H new ATOM 0 HA ASP A 1 17.902 1.734 -5.906 1.00 2.11 H new ATOM 0 HB2 ASP A 1 15.704 1.140 -7.964 1.00 2.62 H new ATOM 0 HB3 ASP A 1 15.738 2.660 -7.092 1.00 2.62 H new ATOM 14 N SER A 2 16.541 1.232 -3.907 1.00 1.24 N ATOM 15 CA SER A 2 15.649 1.083 -2.713 1.00 1.03 C ATOM 16 C SER A 2 14.490 2.084 -2.774 1.00 0.84 C ATOM 17 O SER A 2 13.363 1.761 -2.448 1.00 0.76 O ATOM 18 CB SER A 2 16.541 1.384 -1.508 1.00 1.50 C ATOM 19 OG SER A 2 17.585 0.422 -1.445 1.00 1.95 O ATOM 0 H SER A 2 17.493 1.535 -3.700 1.00 1.24 H new ATOM 0 HA SER A 2 15.206 0.088 -2.662 1.00 1.03 H new ATOM 0 HB2 SER A 2 16.960 2.387 -1.592 1.00 1.50 H new ATOM 0 HB3 SER A 2 15.953 1.360 -0.591 1.00 1.50 H new ATOM 0 HG SER A 2 18.160 0.613 -0.675 1.00 1.95 H new ATOM 25 N LEU A 3 14.763 3.298 -3.182 1.00 0.82 N ATOM 26 CA LEU A 3 13.683 4.334 -3.257 1.00 0.75 C ATOM 27 C LEU A 3 12.619 3.900 -4.261 1.00 0.60 C ATOM 28 O LEU A 3 11.433 4.043 -4.032 1.00 0.55 O ATOM 29 CB LEU A 3 14.379 5.601 -3.753 1.00 0.85 C ATOM 30 CG LEU A 3 13.366 6.748 -3.849 1.00 1.06 C ATOM 31 CD1 LEU A 3 12.942 7.176 -2.442 1.00 1.23 C ATOM 32 CD2 LEU A 3 14.007 7.935 -4.571 1.00 1.69 C ATOM 0 H LEU A 3 15.688 3.619 -3.467 1.00 0.82 H new ATOM 0 HA LEU A 3 13.190 4.485 -2.297 1.00 0.75 H new ATOM 0 HB2 LEU A 3 15.186 5.873 -3.073 1.00 0.85 H new ATOM 0 HB3 LEU A 3 14.831 5.420 -4.728 1.00 0.85 H new ATOM 0 HG LEU A 3 12.491 6.413 -4.405 1.00 1.06 H new ATOM 0 HD11 LEU A 3 12.222 7.991 -2.511 1.00 1.23 H new ATOM 0 HD12 LEU A 3 12.485 6.331 -1.927 1.00 1.23 H new ATOM 0 HD13 LEU A 3 13.817 7.511 -1.884 1.00 1.23 H new ATOM 0 HD21 LEU A 3 13.287 8.751 -4.640 1.00 1.69 H new ATOM 0 HD22 LEU A 3 14.883 8.269 -4.015 1.00 1.69 H new ATOM 0 HD23 LEU A 3 14.308 7.632 -5.574 1.00 1.69 H new ATOM 44 N VAL A 4 13.048 3.380 -5.378 1.00 0.64 N ATOM 45 CA VAL A 4 12.079 2.935 -6.429 1.00 0.67 C ATOM 46 C VAL A 4 11.134 1.871 -5.851 1.00 0.58 C ATOM 47 O VAL A 4 9.932 1.949 -6.022 1.00 0.52 O ATOM 48 CB VAL A 4 12.953 2.368 -7.562 1.00 0.91 C ATOM 49 CG1 VAL A 4 12.089 1.647 -8.605 1.00 1.52 C ATOM 50 CG2 VAL A 4 13.697 3.520 -8.241 1.00 1.37 C ATOM 0 H VAL A 4 14.031 3.242 -5.612 1.00 0.64 H new ATOM 0 HA VAL A 4 11.444 3.744 -6.791 1.00 0.67 H new ATOM 0 HB VAL A 4 13.659 1.655 -7.138 1.00 0.91 H new ATOM 0 HG11 VAL A 4 12.727 1.254 -9.397 1.00 1.52 H new ATOM 0 HG12 VAL A 4 11.554 0.826 -8.129 1.00 1.52 H new ATOM 0 HG13 VAL A 4 11.372 2.349 -9.031 1.00 1.52 H new ATOM 0 HG21 VAL A 4 14.319 3.127 -9.045 1.00 1.37 H new ATOM 0 HG22 VAL A 4 12.976 4.227 -8.652 1.00 1.37 H new ATOM 0 HG23 VAL A 4 14.327 4.027 -7.510 1.00 1.37 H new ATOM 60 N LEU A 5 11.662 0.891 -5.155 1.00 0.62 N ATOM 61 CA LEU A 5 10.776 -0.159 -4.558 1.00 0.61 C ATOM 62 C LEU A 5 9.784 0.502 -3.593 1.00 0.46 C ATOM 63 O LEU A 5 8.609 0.187 -3.580 1.00 0.41 O ATOM 64 CB LEU A 5 11.718 -1.113 -3.799 1.00 0.77 C ATOM 65 CG LEU A 5 11.627 -2.534 -4.379 1.00 1.13 C ATOM 66 CD1 LEU A 5 10.198 -3.070 -4.227 1.00 1.92 C ATOM 67 CD2 LEU A 5 12.017 -2.517 -5.862 1.00 1.49 C ATOM 0 H LEU A 5 12.659 0.773 -4.976 1.00 0.62 H new ATOM 0 HA LEU A 5 10.197 -0.693 -5.311 1.00 0.61 H new ATOM 0 HB2 LEU A 5 12.744 -0.751 -3.867 1.00 0.77 H new ATOM 0 HB3 LEU A 5 11.455 -1.128 -2.741 1.00 0.77 H new ATOM 0 HG LEU A 5 12.313 -3.184 -3.835 1.00 1.13 H new ATOM 0 HD11 LEU A 5 10.141 -4.077 -4.640 1.00 1.92 H new ATOM 0 HD12 LEU A 5 9.929 -3.095 -3.171 1.00 1.92 H new ATOM 0 HD13 LEU A 5 9.506 -2.419 -4.762 1.00 1.92 H new ATOM 0 HD21 LEU A 5 11.951 -3.527 -6.267 1.00 1.49 H new ATOM 0 HD22 LEU A 5 11.340 -1.861 -6.409 1.00 1.49 H new ATOM 0 HD23 LEU A 5 13.039 -2.151 -5.965 1.00 1.49 H new ATOM 79 N TYR A 6 10.255 1.431 -2.801 1.00 0.44 N ATOM 80 CA TYR A 6 9.353 2.140 -1.839 1.00 0.41 C ATOM 81 C TYR A 6 8.230 2.859 -2.599 1.00 0.32 C ATOM 82 O TYR A 6 7.093 2.881 -2.172 1.00 0.35 O ATOM 83 CB TYR A 6 10.243 3.155 -1.120 1.00 0.54 C ATOM 84 CG TYR A 6 9.615 3.513 0.204 1.00 1.20 C ATOM 85 CD1 TYR A 6 8.456 4.296 0.240 1.00 2.14 C ATOM 86 CD2 TYR A 6 10.189 3.056 1.395 1.00 1.81 C ATOM 87 CE1 TYR A 6 7.871 4.622 1.469 1.00 2.94 C ATOM 88 CE2 TYR A 6 9.605 3.383 2.624 1.00 2.57 C ATOM 89 CZ TYR A 6 8.446 4.166 2.661 1.00 2.97 C ATOM 90 OH TYR A 6 7.868 4.487 3.873 1.00 3.87 O ATOM 0 H TYR A 6 11.229 1.731 -2.778 1.00 0.44 H new ATOM 0 HA TYR A 6 8.879 1.451 -1.140 1.00 0.41 H new ATOM 0 HB2 TYR A 6 11.238 2.738 -0.964 1.00 0.54 H new ATOM 0 HB3 TYR A 6 10.364 4.049 -1.732 1.00 0.54 H new ATOM 0 HD1 TYR A 6 8.013 4.649 -0.680 1.00 2.14 H new ATOM 0 HD2 TYR A 6 11.083 2.451 1.366 1.00 1.81 H new ATOM 0 HE1 TYR A 6 6.976 5.225 1.498 1.00 2.94 H new ATOM 0 HE2 TYR A 6 10.049 3.031 3.544 1.00 2.57 H new ATOM 0 HH TYR A 6 6.910 4.284 3.842 1.00 3.87 H new ATOM 100 N ASN A 7 8.547 3.456 -3.721 1.00 0.33 N ATOM 101 CA ASN A 7 7.501 4.180 -4.512 1.00 0.39 C ATOM 102 C ASN A 7 6.389 3.216 -4.928 1.00 0.35 C ATOM 103 O ASN A 7 5.222 3.561 -4.924 1.00 0.39 O ATOM 104 CB ASN A 7 8.218 4.708 -5.757 1.00 0.53 C ATOM 105 CG ASN A 7 9.179 5.832 -5.367 1.00 0.61 C ATOM 106 OD1 ASN A 7 9.043 6.430 -4.317 1.00 1.12 O ATOM 107 ND2 ASN A 7 10.153 6.148 -6.175 1.00 1.35 N ATOM 0 H ASN A 7 9.484 3.474 -4.124 1.00 0.33 H new ATOM 0 HA ASN A 7 7.043 4.981 -3.931 1.00 0.39 H new ATOM 0 HB2 ASN A 7 8.767 3.900 -6.241 1.00 0.53 H new ATOM 0 HB3 ASN A 7 7.489 5.075 -6.479 1.00 0.53 H new ATOM 0 HD21 ASN A 7 10.800 6.896 -5.926 1.00 1.35 H new ATOM 0 HD22 ASN A 7 10.268 5.647 -7.056 1.00 1.35 H new ATOM 114 N ARG A 8 6.750 2.018 -5.309 1.00 0.35 N ATOM 115 CA ARG A 8 5.723 1.029 -5.756 1.00 0.40 C ATOM 116 C ARG A 8 4.714 0.744 -4.636 1.00 0.33 C ATOM 117 O ARG A 8 3.518 0.767 -4.865 1.00 0.37 O ATOM 118 CB ARG A 8 6.513 -0.228 -6.119 1.00 0.48 C ATOM 119 CG ARG A 8 7.318 0.039 -7.394 1.00 1.09 C ATOM 120 CD ARG A 8 8.114 -1.212 -7.771 1.00 1.30 C ATOM 121 NE ARG A 8 7.089 -2.210 -8.193 1.00 1.95 N ATOM 122 CZ ARG A 8 7.438 -3.445 -8.418 1.00 2.36 C ATOM 123 NH1 ARG A 8 7.896 -4.181 -7.443 1.00 2.93 N ATOM 124 NH2 ARG A 8 7.328 -3.945 -9.618 1.00 2.85 N ATOM 0 H ARG A 8 7.713 1.681 -5.330 1.00 0.35 H new ATOM 0 HA ARG A 8 5.140 1.398 -6.600 1.00 0.40 H new ATOM 0 HB2 ARG A 8 7.181 -0.501 -5.302 1.00 0.48 H new ATOM 0 HB3 ARG A 8 5.835 -1.068 -6.271 1.00 0.48 H new ATOM 0 HG2 ARG A 8 6.648 0.315 -8.208 1.00 1.09 H new ATOM 0 HG3 ARG A 8 7.994 0.880 -7.240 1.00 1.09 H new ATOM 0 HD2 ARG A 8 8.817 -1.004 -8.577 1.00 1.30 H new ATOM 0 HD3 ARG A 8 8.697 -1.578 -6.926 1.00 1.30 H new ATOM 0 HE ARG A 8 6.116 -1.926 -8.305 1.00 1.95 H new ATOM 0 HH11 ARG A 8 7.981 -3.790 -6.505 1.00 2.93 H new ATOM 0 HH12 ARG A 8 8.169 -5.148 -7.619 1.00 2.93 H new ATOM 0 HH21 ARG A 8 6.969 -3.369 -10.379 1.00 2.85 H new ATOM 0 HH22 ARG A 8 7.601 -4.912 -9.795 1.00 2.85 H new ATOM 138 N VAL A 9 5.170 0.492 -3.429 1.00 0.29 N ATOM 139 CA VAL A 9 4.206 0.229 -2.317 1.00 0.32 C ATOM 140 C VAL A 9 3.453 1.523 -1.977 1.00 0.29 C ATOM 141 O VAL A 9 2.262 1.514 -1.733 1.00 0.32 O ATOM 142 CB VAL A 9 5.037 -0.295 -1.129 1.00 0.41 C ATOM 143 CG1 VAL A 9 5.760 -1.581 -1.544 1.00 0.79 C ATOM 144 CG2 VAL A 9 6.076 0.738 -0.677 1.00 1.07 C ATOM 0 H VAL A 9 6.156 0.458 -3.171 1.00 0.29 H new ATOM 0 HA VAL A 9 3.451 -0.510 -2.587 1.00 0.32 H new ATOM 0 HB VAL A 9 4.358 -0.489 -0.299 1.00 0.41 H new ATOM 0 HG11 VAL A 9 6.349 -1.954 -0.706 1.00 0.79 H new ATOM 0 HG12 VAL A 9 5.027 -2.333 -1.836 1.00 0.79 H new ATOM 0 HG13 VAL A 9 6.420 -1.372 -2.386 1.00 0.79 H new ATOM 0 HG21 VAL A 9 6.645 0.338 0.162 1.00 1.07 H new ATOM 0 HG22 VAL A 9 6.753 0.959 -1.503 1.00 1.07 H new ATOM 0 HG23 VAL A 9 5.569 1.653 -0.369 1.00 1.07 H new ATOM 154 N ALA A 10 4.142 2.634 -1.979 1.00 0.28 N ATOM 155 CA ALA A 10 3.483 3.946 -1.678 1.00 0.34 C ATOM 156 C ALA A 10 2.371 4.232 -2.691 1.00 0.33 C ATOM 157 O ALA A 10 1.321 4.743 -2.352 1.00 0.36 O ATOM 158 CB ALA A 10 4.591 4.990 -1.806 1.00 0.42 C ATOM 0 H ALA A 10 5.141 2.692 -2.177 1.00 0.28 H new ATOM 0 HA ALA A 10 3.025 3.951 -0.689 1.00 0.34 H new ATOM 0 HB1 ALA A 10 4.184 5.980 -1.599 1.00 0.42 H new ATOM 0 HB2 ALA A 10 5.385 4.768 -1.093 1.00 0.42 H new ATOM 0 HB3 ALA A 10 4.996 4.968 -2.818 1.00 0.42 H new ATOM 164 N VAL A 11 2.613 3.919 -3.938 1.00 0.35 N ATOM 165 CA VAL A 11 1.594 4.181 -5.003 1.00 0.42 C ATOM 166 C VAL A 11 0.295 3.425 -4.709 1.00 0.41 C ATOM 167 O VAL A 11 -0.782 3.991 -4.765 1.00 0.41 O ATOM 168 CB VAL A 11 2.249 3.669 -6.299 1.00 0.52 C ATOM 169 CG1 VAL A 11 1.223 3.617 -7.437 1.00 0.93 C ATOM 170 CG2 VAL A 11 3.384 4.616 -6.694 1.00 0.95 C ATOM 0 H VAL A 11 3.478 3.490 -4.268 1.00 0.35 H new ATOM 0 HA VAL A 11 1.323 5.235 -5.068 1.00 0.42 H new ATOM 0 HB VAL A 11 2.635 2.665 -6.125 1.00 0.52 H new ATOM 0 HG11 VAL A 11 1.704 3.253 -8.345 1.00 0.93 H new ATOM 0 HG12 VAL A 11 0.410 2.945 -7.163 1.00 0.93 H new ATOM 0 HG13 VAL A 11 0.825 4.616 -7.614 1.00 0.93 H new ATOM 0 HG21 VAL A 11 3.853 4.260 -7.611 1.00 0.95 H new ATOM 0 HG22 VAL A 11 2.983 5.617 -6.856 1.00 0.95 H new ATOM 0 HG23 VAL A 11 4.126 4.647 -5.896 1.00 0.95 H new ATOM 180 N GLN A 12 0.384 2.156 -4.413 1.00 0.41 N ATOM 181 CA GLN A 12 -0.855 1.367 -4.131 1.00 0.43 C ATOM 182 C GLN A 12 -1.590 1.976 -2.930 1.00 0.39 C ATOM 183 O GLN A 12 -2.782 2.204 -2.977 1.00 0.41 O ATOM 184 CB GLN A 12 -0.354 -0.046 -3.830 1.00 0.49 C ATOM 185 CG GLN A 12 -1.342 -1.071 -4.390 1.00 0.95 C ATOM 186 CD GLN A 12 -1.020 -1.341 -5.861 1.00 1.11 C ATOM 187 OE1 GLN A 12 -0.922 -0.423 -6.652 1.00 1.61 O ATOM 188 NE2 GLN A 12 -0.849 -2.571 -6.264 1.00 1.84 N ATOM 0 H GLN A 12 1.257 1.631 -4.354 1.00 0.41 H new ATOM 0 HA GLN A 12 -1.564 1.367 -4.959 1.00 0.43 H new ATOM 0 HB2 GLN A 12 0.631 -0.196 -4.273 1.00 0.49 H new ATOM 0 HB3 GLN A 12 -0.244 -0.182 -2.754 1.00 0.49 H new ATOM 0 HG2 GLN A 12 -1.284 -1.997 -3.818 1.00 0.95 H new ATOM 0 HG3 GLN A 12 -2.362 -0.699 -4.292 1.00 0.95 H new ATOM 0 HE21 GLN A 12 -0.931 -3.341 -5.600 1.00 1.84 H new ATOM 0 HE22 GLN A 12 -0.633 -2.762 -7.242 1.00 1.84 H new ATOM 197 N GLY A 13 -0.877 2.207 -1.850 1.00 0.36 N ATOM 198 CA GLY A 13 -1.482 2.778 -0.594 1.00 0.36 C ATOM 199 C GLY A 13 -2.473 3.910 -0.938 1.00 0.34 C ATOM 200 O GLY A 13 -3.622 3.900 -0.539 1.00 0.34 O ATOM 0 H GLY A 13 0.123 2.020 -1.783 1.00 0.36 H new ATOM 0 HA2 GLY A 13 -1.996 1.992 -0.041 1.00 0.36 H new ATOM 0 HA3 GLY A 13 -0.694 3.161 0.055 1.00 0.36 H new ATOM 204 N ASP A 14 -2.005 4.888 -1.669 1.00 0.35 N ATOM 205 CA ASP A 14 -2.864 6.053 -2.056 1.00 0.36 C ATOM 206 C ASP A 14 -4.042 5.627 -2.939 1.00 0.33 C ATOM 207 O ASP A 14 -5.115 6.196 -2.858 1.00 0.34 O ATOM 208 CB ASP A 14 -1.936 6.992 -2.828 1.00 0.42 C ATOM 209 CG ASP A 14 -0.925 7.615 -1.864 1.00 0.48 C ATOM 210 OD1 ASP A 14 -1.296 7.867 -0.729 1.00 1.12 O ATOM 211 OD2 ASP A 14 0.201 7.835 -2.278 1.00 1.00 O ATOM 0 H ASP A 14 -1.049 4.931 -2.021 1.00 0.35 H new ATOM 0 HA ASP A 14 -3.304 6.525 -1.177 1.00 0.36 H new ATOM 0 HB2 ASP A 14 -1.416 6.443 -3.613 1.00 0.42 H new ATOM 0 HB3 ASP A 14 -2.517 7.773 -3.318 1.00 0.42 H new ATOM 216 N VAL A 15 -3.852 4.653 -3.796 1.00 0.34 N ATOM 217 CA VAL A 15 -4.970 4.223 -4.698 1.00 0.35 C ATOM 218 C VAL A 15 -6.162 3.745 -3.858 1.00 0.33 C ATOM 219 O VAL A 15 -7.296 4.086 -4.130 1.00 0.32 O ATOM 220 CB VAL A 15 -4.388 3.072 -5.536 1.00 0.40 C ATOM 221 CG1 VAL A 15 -5.483 2.435 -6.401 1.00 0.45 C ATOM 222 CG2 VAL A 15 -3.282 3.616 -6.442 1.00 0.46 C ATOM 0 H VAL A 15 -2.978 4.139 -3.911 1.00 0.34 H new ATOM 0 HA VAL A 15 -5.334 5.033 -5.331 1.00 0.35 H new ATOM 0 HB VAL A 15 -3.982 2.315 -4.864 1.00 0.40 H new ATOM 0 HG11 VAL A 15 -5.056 1.622 -6.988 1.00 0.45 H new ATOM 0 HG12 VAL A 15 -6.272 2.043 -5.759 1.00 0.45 H new ATOM 0 HG13 VAL A 15 -5.900 3.186 -7.071 1.00 0.45 H new ATOM 0 HG21 VAL A 15 -2.867 2.803 -7.038 1.00 0.46 H new ATOM 0 HG22 VAL A 15 -3.695 4.377 -7.104 1.00 0.46 H new ATOM 0 HG23 VAL A 15 -2.495 4.056 -5.831 1.00 0.46 H new ATOM 232 N VAL A 16 -5.909 2.976 -2.834 1.00 0.34 N ATOM 233 CA VAL A 16 -7.023 2.484 -1.960 1.00 0.35 C ATOM 234 C VAL A 16 -7.760 3.682 -1.341 1.00 0.33 C ATOM 235 O VAL A 16 -8.975 3.728 -1.307 1.00 0.33 O ATOM 236 CB VAL A 16 -6.322 1.635 -0.892 1.00 0.41 C ATOM 237 CG1 VAL A 16 -7.305 1.233 0.213 1.00 0.70 C ATOM 238 CG2 VAL A 16 -5.768 0.379 -1.563 1.00 0.60 C ATOM 0 H VAL A 16 -4.977 2.664 -2.561 1.00 0.34 H new ATOM 0 HA VAL A 16 -7.774 1.906 -2.498 1.00 0.35 H new ATOM 0 HB VAL A 16 -5.518 2.215 -0.439 1.00 0.41 H new ATOM 0 HG11 VAL A 16 -6.787 0.631 0.960 1.00 0.70 H new ATOM 0 HG12 VAL A 16 -7.708 2.129 0.685 1.00 0.70 H new ATOM 0 HG13 VAL A 16 -8.120 0.652 -0.219 1.00 0.70 H new ATOM 0 HG21 VAL A 16 -5.265 -0.239 -0.819 1.00 0.60 H new ATOM 0 HG22 VAL A 16 -6.586 -0.185 -2.011 1.00 0.60 H new ATOM 0 HG23 VAL A 16 -5.057 0.664 -2.339 1.00 0.60 H new ATOM 248 N ARG A 17 -7.023 4.647 -0.858 1.00 0.34 N ATOM 249 CA ARG A 17 -7.657 5.853 -0.238 1.00 0.36 C ATOM 250 C ARG A 17 -8.549 6.582 -1.252 1.00 0.32 C ATOM 251 O ARG A 17 -9.610 7.073 -0.913 1.00 0.33 O ATOM 252 CB ARG A 17 -6.490 6.752 0.179 1.00 0.41 C ATOM 253 CG ARG A 17 -7.028 7.990 0.900 1.00 1.01 C ATOM 254 CD ARG A 17 -5.866 8.921 1.253 1.00 1.36 C ATOM 255 NE ARG A 17 -5.098 8.202 2.306 1.00 1.99 N ATOM 256 CZ ARG A 17 -3.845 8.499 2.514 1.00 2.51 C ATOM 257 NH1 ARG A 17 -3.529 9.454 3.345 1.00 3.15 N ATOM 258 NH2 ARG A 17 -2.906 7.843 1.887 1.00 2.93 N ATOM 0 H ARG A 17 -6.003 4.654 -0.865 1.00 0.34 H new ATOM 0 HA ARG A 17 -8.292 5.583 0.606 1.00 0.36 H new ATOM 0 HB2 ARG A 17 -5.811 6.204 0.833 1.00 0.41 H new ATOM 0 HB3 ARG A 17 -5.916 7.050 -0.698 1.00 0.41 H new ATOM 0 HG2 ARG A 17 -7.745 8.511 0.265 1.00 1.01 H new ATOM 0 HG3 ARG A 17 -7.559 7.695 1.805 1.00 1.01 H new ATOM 0 HD2 ARG A 17 -5.244 9.123 0.381 1.00 1.36 H new ATOM 0 HD3 ARG A 17 -6.228 9.883 1.617 1.00 1.36 H new ATOM 0 HE ARG A 17 -5.551 7.478 2.864 1.00 1.99 H new ATOM 0 HH11 ARG A 17 -4.262 9.969 3.833 1.00 3.15 H new ATOM 0 HH12 ARG A 17 -2.549 9.686 3.507 1.00 3.15 H new ATOM 0 HH21 ARG A 17 -3.152 7.099 1.235 1.00 2.93 H new ATOM 0 HH22 ARG A 17 -1.926 8.075 2.049 1.00 2.93 H new ATOM 272 N GLU A 18 -8.113 6.680 -2.484 1.00 0.32 N ATOM 273 CA GLU A 18 -8.920 7.408 -3.515 1.00 0.33 C ATOM 274 C GLU A 18 -10.299 6.769 -3.699 1.00 0.30 C ATOM 275 O GLU A 18 -11.294 7.461 -3.772 1.00 0.35 O ATOM 276 CB GLU A 18 -8.113 7.303 -4.804 1.00 0.39 C ATOM 277 CG GLU A 18 -6.885 8.212 -4.720 1.00 1.06 C ATOM 278 CD GLU A 18 -7.292 9.656 -5.028 1.00 1.56 C ATOM 279 OE1 GLU A 18 -8.402 10.027 -4.684 1.00 2.23 O ATOM 280 OE2 GLU A 18 -6.485 10.367 -5.604 1.00 2.12 O ATOM 0 H GLU A 18 -7.234 6.288 -2.821 1.00 0.32 H new ATOM 0 HA GLU A 18 -9.098 8.442 -3.220 1.00 0.33 H new ATOM 0 HB2 GLU A 18 -7.803 6.271 -4.967 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -8.731 7.588 -5.655 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -6.443 8.152 -3.725 1.00 1.06 H new ATOM 0 HG3 GLU A 18 -6.125 7.879 -5.427 1.00 1.06 H new ATOM 287 N LEU A 19 -10.371 5.463 -3.770 1.00 0.28 N ATOM 288 CA LEU A 19 -11.702 4.797 -3.947 1.00 0.32 C ATOM 289 C LEU A 19 -12.628 5.143 -2.782 1.00 0.36 C ATOM 290 O LEU A 19 -13.808 5.372 -2.958 1.00 0.42 O ATOM 291 CB LEU A 19 -11.417 3.301 -3.969 1.00 0.34 C ATOM 292 CG LEU A 19 -10.949 2.888 -5.364 1.00 0.43 C ATOM 293 CD1 LEU A 19 -9.432 3.031 -5.450 1.00 1.02 C ATOM 294 CD2 LEU A 19 -11.340 1.431 -5.625 1.00 0.69 C ATOM 0 H LEU A 19 -9.572 4.831 -3.714 1.00 0.28 H new ATOM 0 HA LEU A 19 -12.197 5.126 -4.861 1.00 0.32 H new ATOM 0 HB2 LEU A 19 -10.654 3.055 -3.231 1.00 0.34 H new ATOM 0 HB3 LEU A 19 -12.314 2.746 -3.696 1.00 0.34 H new ATOM 0 HG LEU A 19 -11.420 3.528 -6.111 1.00 0.43 H new ATOM 0 HD11 LEU A 19 -9.095 2.737 -6.444 1.00 1.02 H new ATOM 0 HD12 LEU A 19 -9.153 4.068 -5.264 1.00 1.02 H new ATOM 0 HD13 LEU A 19 -8.963 2.390 -4.703 1.00 1.02 H new ATOM 0 HD21 LEU A 19 -11.006 1.137 -6.620 1.00 0.69 H new ATOM 0 HD22 LEU A 19 -10.870 0.789 -4.880 1.00 0.69 H new ATOM 0 HD23 LEU A 19 -12.423 1.328 -5.561 1.00 0.69 H new ATOM 306 N LYS A 20 -12.093 5.177 -1.592 1.00 0.39 N ATOM 307 CA LYS A 20 -12.924 5.502 -0.400 1.00 0.51 C ATOM 308 C LYS A 20 -13.472 6.916 -0.542 1.00 0.57 C ATOM 309 O LYS A 20 -14.623 7.180 -0.251 1.00 0.67 O ATOM 310 CB LYS A 20 -11.983 5.388 0.800 1.00 0.59 C ATOM 311 CG LYS A 20 -12.800 5.087 2.054 1.00 0.84 C ATOM 312 CD LYS A 20 -13.396 3.682 1.931 1.00 1.09 C ATOM 313 CE LYS A 20 -13.907 3.220 3.292 1.00 1.44 C ATOM 314 NZ LYS A 20 -15.155 2.464 2.994 1.00 2.08 N ATOM 0 H LYS A 20 -11.110 4.992 -1.394 1.00 0.39 H new ATOM 0 HA LYS A 20 -13.778 4.835 -0.285 1.00 0.51 H new ATOM 0 HB2 LYS A 20 -11.252 4.598 0.630 1.00 0.59 H new ATOM 0 HB3 LYS A 20 -11.425 6.316 0.929 1.00 0.59 H new ATOM 0 HG2 LYS A 20 -12.169 5.153 2.940 1.00 0.84 H new ATOM 0 HG3 LYS A 20 -13.594 5.824 2.173 1.00 0.84 H new ATOM 0 HD2 LYS A 20 -14.211 3.684 1.207 1.00 1.09 H new ATOM 0 HD3 LYS A 20 -12.642 2.988 1.560 1.00 1.09 H new ATOM 0 HE2 LYS A 20 -13.174 2.590 3.797 1.00 1.44 H new ATOM 0 HE3 LYS A 20 -14.105 4.067 3.948 1.00 1.44 H new ATOM 0 HZ1 LYS A 20 -15.568 2.112 3.881 1.00 2.08 H new ATOM 0 HZ2 LYS A 20 -15.836 3.091 2.520 1.00 2.08 H new ATOM 0 HZ3 LYS A 20 -14.934 1.660 2.373 1.00 2.08 H new ATOM 328 N ALA A 21 -12.661 7.818 -1.036 1.00 0.55 N ATOM 329 CA ALA A 21 -13.139 9.215 -1.256 1.00 0.67 C ATOM 330 C ALA A 21 -14.295 9.183 -2.262 1.00 0.69 C ATOM 331 O ALA A 21 -15.153 10.045 -2.266 1.00 0.81 O ATOM 332 CB ALA A 21 -11.942 9.976 -1.830 1.00 0.67 C ATOM 0 H ALA A 21 -11.690 7.646 -1.296 1.00 0.55 H new ATOM 0 HA ALA A 21 -13.499 9.689 -0.343 1.00 0.67 H new ATOM 0 HB1 ALA A 21 -12.225 11.012 -2.016 1.00 0.67 H new ATOM 0 HB2 ALA A 21 -11.117 9.947 -1.118 1.00 0.67 H new ATOM 0 HB3 ALA A 21 -11.630 9.512 -2.766 1.00 0.67 H new ATOM 338 N LYS A 22 -14.327 8.170 -3.102 1.00 0.62 N ATOM 339 CA LYS A 22 -15.434 8.050 -4.096 1.00 0.71 C ATOM 340 C LYS A 22 -16.649 7.345 -3.464 1.00 0.74 C ATOM 341 O LYS A 22 -17.605 7.030 -4.145 1.00 0.81 O ATOM 342 CB LYS A 22 -14.857 7.212 -5.239 1.00 0.73 C ATOM 343 CG LYS A 22 -13.673 7.951 -5.865 1.00 1.07 C ATOM 344 CD LYS A 22 -13.090 7.119 -7.009 1.00 1.07 C ATOM 345 CE LYS A 22 -11.906 7.866 -7.629 1.00 1.91 C ATOM 346 NZ LYS A 22 -11.789 7.323 -9.012 1.00 2.11 N ATOM 0 H LYS A 22 -13.632 7.424 -3.138 1.00 0.62 H new ATOM 0 HA LYS A 22 -15.781 9.023 -4.443 1.00 0.71 H new ATOM 0 HB2 LYS A 22 -14.536 6.240 -4.865 1.00 0.73 H new ATOM 0 HB3 LYS A 22 -15.623 7.027 -5.992 1.00 0.73 H new ATOM 0 HG2 LYS A 22 -13.995 8.923 -6.238 1.00 1.07 H new ATOM 0 HG3 LYS A 22 -12.908 8.136 -5.111 1.00 1.07 H new ATOM 0 HD2 LYS A 22 -12.767 6.146 -6.638 1.00 1.07 H new ATOM 0 HD3 LYS A 22 -13.853 6.934 -7.765 1.00 1.07 H new ATOM 0 HE2 LYS A 22 -12.081 8.942 -7.641 1.00 1.91 H new ATOM 0 HE3 LYS A 22 -10.992 7.698 -7.060 1.00 1.91 H new ATOM 0 HZ1 LYS A 22 -10.998 7.787 -9.501 1.00 2.11 H new ATOM 0 HZ2 LYS A 22 -11.616 6.298 -8.969 1.00 2.11 H new ATOM 0 HZ3 LYS A 22 -12.671 7.504 -9.532 1.00 2.11 H new ATOM 360 N LYS A 23 -16.615 7.085 -2.168 1.00 0.72 N ATOM 361 CA LYS A 23 -17.761 6.395 -1.483 1.00 0.79 C ATOM 362 C LYS A 23 -18.078 5.064 -2.163 1.00 0.77 C ATOM 363 O LYS A 23 -19.187 4.568 -2.100 1.00 0.85 O ATOM 364 CB LYS A 23 -18.945 7.345 -1.600 1.00 0.91 C ATOM 365 CG LYS A 23 -18.705 8.571 -0.716 1.00 0.97 C ATOM 366 CD LYS A 23 -19.894 9.528 -0.831 1.00 1.26 C ATOM 367 CE LYS A 23 -21.074 8.994 -0.006 1.00 1.53 C ATOM 368 NZ LYS A 23 -22.116 8.616 -1.005 1.00 2.28 N ATOM 0 H LYS A 23 -15.835 7.325 -1.555 1.00 0.72 H new ATOM 0 HA LYS A 23 -17.524 6.170 -0.443 1.00 0.79 H new ATOM 0 HB2 LYS A 23 -19.078 7.652 -2.637 1.00 0.91 H new ATOM 0 HB3 LYS A 23 -19.862 6.839 -1.298 1.00 0.91 H new ATOM 0 HG2 LYS A 23 -18.572 8.263 0.321 1.00 0.97 H new ATOM 0 HG3 LYS A 23 -17.788 9.076 -1.019 1.00 0.97 H new ATOM 0 HD2 LYS A 23 -19.610 10.519 -0.477 1.00 1.26 H new ATOM 0 HD3 LYS A 23 -20.187 9.634 -1.875 1.00 1.26 H new ATOM 0 HE2 LYS A 23 -20.776 8.135 0.595 1.00 1.53 H new ATOM 0 HE3 LYS A 23 -21.447 9.752 0.683 1.00 1.53 H new ATOM 0 HZ1 LYS A 23 -22.952 8.243 -0.511 1.00 2.28 H new ATOM 0 HZ2 LYS A 23 -22.387 9.454 -1.558 1.00 2.28 H new ATOM 0 HZ3 LYS A 23 -21.737 7.887 -1.643 1.00 2.28 H new ATOM 382 N ALA A 24 -17.104 4.485 -2.803 1.00 0.68 N ATOM 383 CA ALA A 24 -17.317 3.172 -3.492 1.00 0.70 C ATOM 384 C ALA A 24 -17.789 2.115 -2.479 1.00 0.71 C ATOM 385 O ALA A 24 -17.769 2.360 -1.289 1.00 0.71 O ATOM 386 CB ALA A 24 -15.948 2.788 -4.059 1.00 0.62 C ATOM 0 H ALA A 24 -16.160 4.863 -2.882 1.00 0.68 H new ATOM 0 HA ALA A 24 -18.077 3.236 -4.271 1.00 0.70 H new ATOM 0 HB1 ALA A 24 -16.025 1.834 -4.580 1.00 0.62 H new ATOM 0 HB2 ALA A 24 -15.615 3.556 -4.757 1.00 0.62 H new ATOM 0 HB3 ALA A 24 -15.229 2.700 -3.245 1.00 0.62 H new ATOM 392 N PRO A 25 -18.203 0.969 -2.974 1.00 0.77 N ATOM 393 CA PRO A 25 -18.680 -0.108 -2.069 1.00 0.82 C ATOM 394 C PRO A 25 -17.499 -0.710 -1.303 1.00 0.71 C ATOM 395 O PRO A 25 -16.371 -0.660 -1.754 1.00 0.60 O ATOM 396 CB PRO A 25 -19.297 -1.132 -3.020 1.00 0.93 C ATOM 397 CG PRO A 25 -18.616 -0.901 -4.331 1.00 0.91 C ATOM 398 CD PRO A 25 -18.264 0.562 -4.390 1.00 0.84 C ATOM 0 HA PRO A 25 -19.388 0.240 -1.317 1.00 0.82 H new ATOM 0 HB2 PRO A 25 -19.134 -2.149 -2.664 1.00 0.93 H new ATOM 0 HB3 PRO A 25 -20.375 -0.993 -3.105 1.00 0.93 H new ATOM 0 HG2 PRO A 25 -17.721 -1.517 -4.415 1.00 0.91 H new ATOM 0 HG3 PRO A 25 -19.270 -1.174 -5.159 1.00 0.91 H new ATOM 0 HD2 PRO A 25 -17.311 0.724 -4.894 1.00 0.84 H new ATOM 0 HD3 PRO A 25 -19.015 1.132 -4.938 1.00 0.84 H new ATOM 406 N LYS A 26 -17.748 -1.280 -0.146 1.00 0.76 N ATOM 407 CA LYS A 26 -16.634 -1.888 0.651 1.00 0.68 C ATOM 408 C LYS A 26 -15.851 -2.909 -0.182 1.00 0.60 C ATOM 409 O LYS A 26 -14.697 -3.181 0.091 1.00 0.52 O ATOM 410 CB LYS A 26 -17.295 -2.576 1.848 1.00 0.82 C ATOM 411 CG LYS A 26 -17.852 -1.527 2.813 1.00 0.93 C ATOM 412 CD LYS A 26 -18.509 -2.233 4.002 1.00 1.22 C ATOM 413 CE LYS A 26 -19.070 -1.194 4.976 1.00 1.61 C ATOM 414 NZ LYS A 26 -20.298 -0.669 4.320 1.00 2.00 N ATOM 0 H LYS A 26 -18.672 -1.350 0.279 1.00 0.76 H new ATOM 0 HA LYS A 26 -15.921 -1.126 0.966 1.00 0.68 H new ATOM 0 HB2 LYS A 26 -18.098 -3.229 1.505 1.00 0.82 H new ATOM 0 HB3 LYS A 26 -16.569 -3.206 2.362 1.00 0.82 H new ATOM 0 HG2 LYS A 26 -17.051 -0.874 3.160 1.00 0.93 H new ATOM 0 HG3 LYS A 26 -18.580 -0.896 2.302 1.00 0.93 H new ATOM 0 HD2 LYS A 26 -19.308 -2.886 3.652 1.00 1.22 H new ATOM 0 HD3 LYS A 26 -17.780 -2.865 4.510 1.00 1.22 H new ATOM 0 HE2 LYS A 26 -19.301 -1.644 5.942 1.00 1.61 H new ATOM 0 HE3 LYS A 26 -18.350 -0.397 5.159 1.00 1.61 H new ATOM 0 HZ1 LYS A 26 -20.200 0.355 4.170 1.00 2.00 H new ATOM 0 HZ2 LYS A 26 -20.431 -1.142 3.404 1.00 2.00 H new ATOM 0 HZ3 LYS A 26 -21.122 -0.853 4.928 1.00 2.00 H new ATOM 428 N GLU A 27 -16.470 -3.480 -1.184 1.00 0.66 N ATOM 429 CA GLU A 27 -15.757 -4.491 -2.026 1.00 0.65 C ATOM 430 C GLU A 27 -14.522 -3.865 -2.683 1.00 0.56 C ATOM 431 O GLU A 27 -13.478 -4.485 -2.772 1.00 0.55 O ATOM 432 CB GLU A 27 -16.769 -4.922 -3.089 1.00 0.78 C ATOM 433 CG GLU A 27 -17.877 -5.748 -2.428 1.00 1.25 C ATOM 434 CD GLU A 27 -19.028 -5.990 -3.416 1.00 1.61 C ATOM 435 OE1 GLU A 27 -18.873 -5.667 -4.585 1.00 2.08 O ATOM 436 OE2 GLU A 27 -20.052 -6.493 -2.984 1.00 2.22 O ATOM 0 H GLU A 27 -17.435 -3.292 -1.456 1.00 0.66 H new ATOM 0 HA GLU A 27 -15.407 -5.337 -1.435 1.00 0.65 H new ATOM 0 HB2 GLU A 27 -17.195 -4.046 -3.578 1.00 0.78 H new ATOM 0 HB3 GLU A 27 -16.274 -5.509 -3.862 1.00 0.78 H new ATOM 0 HG2 GLU A 27 -17.474 -6.702 -2.089 1.00 1.25 H new ATOM 0 HG3 GLU A 27 -18.250 -5.228 -1.546 1.00 1.25 H new ATOM 443 N ASP A 28 -14.632 -2.641 -3.140 1.00 0.53 N ATOM 444 CA ASP A 28 -13.461 -1.972 -3.791 1.00 0.49 C ATOM 445 C ASP A 28 -12.404 -1.591 -2.756 1.00 0.39 C ATOM 446 O ASP A 28 -11.224 -1.816 -2.951 1.00 0.36 O ATOM 447 CB ASP A 28 -14.029 -0.707 -4.439 1.00 0.52 C ATOM 448 CG ASP A 28 -14.688 -1.051 -5.781 1.00 0.68 C ATOM 449 OD1 ASP A 28 -14.377 -2.098 -6.330 1.00 1.46 O ATOM 450 OD2 ASP A 28 -15.493 -0.258 -6.240 1.00 1.05 O ATOM 0 H ASP A 28 -15.480 -2.077 -3.091 1.00 0.53 H new ATOM 0 HA ASP A 28 -12.978 -2.631 -4.513 1.00 0.49 H new ATOM 0 HB2 ASP A 28 -14.759 -0.245 -3.774 1.00 0.52 H new ATOM 0 HB3 ASP A 28 -13.233 0.021 -4.592 1.00 0.52 H new ATOM 455 N VAL A 29 -12.818 -1.000 -1.668 1.00 0.37 N ATOM 456 CA VAL A 29 -11.838 -0.581 -0.622 1.00 0.32 C ATOM 457 C VAL A 29 -11.173 -1.808 0.018 1.00 0.29 C ATOM 458 O VAL A 29 -9.965 -1.868 0.139 1.00 0.27 O ATOM 459 CB VAL A 29 -12.668 0.203 0.404 1.00 0.38 C ATOM 460 CG1 VAL A 29 -11.788 0.624 1.587 1.00 0.57 C ATOM 461 CG2 VAL A 29 -13.244 1.452 -0.269 1.00 0.65 C ATOM 0 H VAL A 29 -13.793 -0.789 -1.457 1.00 0.37 H new ATOM 0 HA VAL A 29 -11.028 0.023 -1.030 1.00 0.32 H new ATOM 0 HB VAL A 29 -13.475 -0.430 0.772 1.00 0.38 H new ATOM 0 HG11 VAL A 29 -12.388 1.179 2.308 1.00 0.57 H new ATOM 0 HG12 VAL A 29 -11.374 -0.263 2.066 1.00 0.57 H new ATOM 0 HG13 VAL A 29 -10.975 1.256 1.229 1.00 0.57 H new ATOM 0 HG21 VAL A 29 -13.835 2.015 0.453 1.00 0.65 H new ATOM 0 HG22 VAL A 29 -12.429 2.076 -0.636 1.00 0.65 H new ATOM 0 HG23 VAL A 29 -13.878 1.155 -1.104 1.00 0.65 H new ATOM 471 N ASP A 30 -11.950 -2.775 0.440 1.00 0.34 N ATOM 472 CA ASP A 30 -11.354 -3.987 1.090 1.00 0.37 C ATOM 473 C ASP A 30 -10.391 -4.718 0.147 1.00 0.34 C ATOM 474 O ASP A 30 -9.270 -5.016 0.510 1.00 0.34 O ATOM 475 CB ASP A 30 -12.546 -4.887 1.423 1.00 0.45 C ATOM 476 CG ASP A 30 -13.348 -4.273 2.571 1.00 0.51 C ATOM 477 OD1 ASP A 30 -12.738 -3.673 3.440 1.00 1.02 O ATOM 478 OD2 ASP A 30 -14.559 -4.421 2.567 1.00 1.33 O ATOM 0 H ASP A 30 -12.967 -2.779 0.364 1.00 0.34 H new ATOM 0 HA ASP A 30 -10.773 -3.715 1.971 1.00 0.37 H new ATOM 0 HB2 ASP A 30 -13.181 -5.006 0.545 1.00 0.45 H new ATOM 0 HB3 ASP A 30 -12.197 -5.882 1.701 1.00 0.45 H new ATOM 483 N ALA A 31 -10.812 -5.015 -1.056 1.00 0.36 N ATOM 484 CA ALA A 31 -9.905 -5.733 -2.005 1.00 0.38 C ATOM 485 C ALA A 31 -8.661 -4.895 -2.289 1.00 0.33 C ATOM 486 O ALA A 31 -7.549 -5.388 -2.268 1.00 0.36 O ATOM 487 CB ALA A 31 -10.722 -5.934 -3.283 1.00 0.46 C ATOM 0 H ALA A 31 -11.738 -4.794 -1.422 1.00 0.36 H new ATOM 0 HA ALA A 31 -9.561 -6.683 -1.595 1.00 0.38 H new ATOM 0 HB1 ALA A 31 -10.116 -6.456 -4.024 1.00 0.46 H new ATOM 0 HB2 ALA A 31 -11.610 -6.525 -3.058 1.00 0.46 H new ATOM 0 HB3 ALA A 31 -11.023 -4.964 -3.679 1.00 0.46 H new ATOM 493 N ALA A 32 -8.849 -3.634 -2.563 1.00 0.32 N ATOM 494 CA ALA A 32 -7.687 -2.747 -2.864 1.00 0.34 C ATOM 495 C ALA A 32 -6.785 -2.596 -1.633 1.00 0.31 C ATOM 496 O ALA A 32 -5.572 -2.597 -1.749 1.00 0.36 O ATOM 497 CB ALA A 32 -8.304 -1.405 -3.263 1.00 0.39 C ATOM 0 H ALA A 32 -9.760 -3.177 -2.592 1.00 0.32 H new ATOM 0 HA ALA A 32 -7.056 -3.152 -3.655 1.00 0.34 H new ATOM 0 HB1 ALA A 32 -7.511 -0.696 -3.500 1.00 0.39 H new ATOM 0 HB2 ALA A 32 -8.941 -1.543 -4.137 1.00 0.39 H new ATOM 0 HB3 ALA A 32 -8.901 -1.019 -2.437 1.00 0.39 H new ATOM 503 N VAL A 33 -7.357 -2.474 -0.455 1.00 0.26 N ATOM 504 CA VAL A 33 -6.508 -2.334 0.768 1.00 0.29 C ATOM 505 C VAL A 33 -5.770 -3.655 1.026 1.00 0.31 C ATOM 506 O VAL A 33 -4.604 -3.662 1.375 1.00 0.35 O ATOM 507 CB VAL A 33 -7.471 -1.895 1.904 1.00 0.31 C ATOM 508 CG1 VAL A 33 -8.079 -3.075 2.686 1.00 0.55 C ATOM 509 CG2 VAL A 33 -6.712 -0.994 2.881 1.00 0.57 C ATOM 0 H VAL A 33 -8.364 -2.466 -0.292 1.00 0.26 H new ATOM 0 HA VAL A 33 -5.720 -1.586 0.677 1.00 0.29 H new ATOM 0 HB VAL A 33 -8.298 -1.368 1.429 1.00 0.31 H new ATOM 0 HG11 VAL A 33 -8.741 -2.694 3.463 1.00 0.55 H new ATOM 0 HG12 VAL A 33 -8.647 -3.709 2.005 1.00 0.55 H new ATOM 0 HG13 VAL A 33 -7.280 -3.658 3.144 1.00 0.55 H new ATOM 0 HG21 VAL A 33 -7.381 -0.681 3.682 1.00 0.57 H new ATOM 0 HG22 VAL A 33 -5.871 -1.543 3.304 1.00 0.57 H new ATOM 0 HG23 VAL A 33 -6.342 -0.115 2.353 1.00 0.57 H new ATOM 519 N LYS A 34 -6.429 -4.771 0.809 1.00 0.30 N ATOM 520 CA LYS A 34 -5.749 -6.093 0.993 1.00 0.34 C ATOM 521 C LYS A 34 -4.551 -6.176 0.046 1.00 0.35 C ATOM 522 O LYS A 34 -3.519 -6.737 0.366 1.00 0.38 O ATOM 523 CB LYS A 34 -6.796 -7.151 0.644 1.00 0.35 C ATOM 524 CG LYS A 34 -7.863 -7.190 1.738 1.00 1.04 C ATOM 525 CD LYS A 34 -7.298 -7.911 2.962 1.00 1.51 C ATOM 526 CE LYS A 34 -8.401 -8.095 4.005 1.00 2.23 C ATOM 527 NZ LYS A 34 -7.690 -8.534 5.238 1.00 2.82 N ATOM 0 H LYS A 34 -7.404 -4.822 0.514 1.00 0.30 H new ATOM 0 HA LYS A 34 -5.377 -6.235 2.008 1.00 0.34 H new ATOM 0 HB2 LYS A 34 -7.254 -6.922 -0.318 1.00 0.35 H new ATOM 0 HB3 LYS A 34 -6.323 -8.128 0.547 1.00 0.35 H new ATOM 0 HG2 LYS A 34 -8.166 -6.177 2.004 1.00 1.04 H new ATOM 0 HG3 LYS A 34 -8.754 -7.704 1.377 1.00 1.04 H new ATOM 0 HD2 LYS A 34 -6.894 -8.881 2.671 1.00 1.51 H new ATOM 0 HD3 LYS A 34 -6.474 -7.337 3.387 1.00 1.51 H new ATOM 0 HE2 LYS A 34 -8.946 -7.166 4.172 1.00 2.23 H new ATOM 0 HE3 LYS A 34 -9.130 -8.839 3.683 1.00 2.23 H new ATOM 0 HZ1 LYS A 34 -8.380 -8.682 6.002 1.00 2.82 H new ATOM 0 HZ2 LYS A 34 -7.186 -9.424 5.050 1.00 2.82 H new ATOM 0 HZ3 LYS A 34 -7.008 -7.803 5.524 1.00 2.82 H new ATOM 541 N GLN A 35 -4.693 -5.603 -1.119 1.00 0.36 N ATOM 542 CA GLN A 35 -3.582 -5.615 -2.118 1.00 0.40 C ATOM 543 C GLN A 35 -2.354 -4.923 -1.527 1.00 0.41 C ATOM 544 O GLN A 35 -1.230 -5.353 -1.717 1.00 0.40 O ATOM 545 CB GLN A 35 -4.108 -4.810 -3.308 1.00 0.47 C ATOM 546 CG GLN A 35 -3.233 -5.074 -4.535 1.00 0.56 C ATOM 547 CD GLN A 35 -3.764 -4.271 -5.725 1.00 1.04 C ATOM 548 OE1 GLN A 35 -4.078 -3.104 -5.594 1.00 1.73 O ATOM 549 NE2 GLN A 35 -3.879 -4.851 -6.889 1.00 1.71 N ATOM 0 H GLN A 35 -5.539 -5.122 -1.425 1.00 0.36 H new ATOM 0 HA GLN A 35 -3.291 -6.626 -2.402 1.00 0.40 H new ATOM 0 HB2 GLN A 35 -5.141 -5.087 -3.519 1.00 0.47 H new ATOM 0 HB3 GLN A 35 -4.106 -3.746 -3.070 1.00 0.47 H new ATOM 0 HG2 GLN A 35 -2.201 -4.794 -4.325 1.00 0.56 H new ATOM 0 HG3 GLN A 35 -3.233 -6.138 -4.772 1.00 0.56 H new ATOM 0 HE21 GLN A 35 -3.616 -5.830 -6.999 1.00 1.71 H new ATOM 0 HE22 GLN A 35 -4.232 -4.325 -7.688 1.00 1.71 H new ATOM 558 N LEU A 36 -2.567 -3.845 -0.814 1.00 0.47 N ATOM 559 CA LEU A 36 -1.416 -3.107 -0.207 1.00 0.55 C ATOM 560 C LEU A 36 -0.644 -4.038 0.735 1.00 0.52 C ATOM 561 O LEU A 36 0.571 -4.025 0.776 1.00 0.53 O ATOM 562 CB LEU A 36 -2.004 -1.941 0.603 1.00 0.72 C ATOM 563 CG LEU A 36 -2.996 -1.104 -0.213 1.00 0.59 C ATOM 564 CD1 LEU A 36 -3.436 0.095 0.629 1.00 1.53 C ATOM 565 CD2 LEU A 36 -2.327 -0.605 -1.490 1.00 1.26 C ATOM 0 H LEU A 36 -3.486 -3.445 -0.626 1.00 0.47 H new ATOM 0 HA LEU A 36 -0.735 -2.748 -0.979 1.00 0.55 H new ATOM 0 HB2 LEU A 36 -2.505 -2.333 1.488 1.00 0.72 H new ATOM 0 HB3 LEU A 36 -1.194 -1.301 0.953 1.00 0.72 H new ATOM 0 HG LEU A 36 -3.859 -1.715 -0.479 1.00 0.59 H new ATOM 0 HD11 LEU A 36 -4.142 0.699 0.060 1.00 1.53 H new ATOM 0 HD12 LEU A 36 -3.914 -0.258 1.543 1.00 1.53 H new ATOM 0 HD13 LEU A 36 -2.565 0.699 0.885 1.00 1.53 H new ATOM 0 HD21 LEU A 36 -3.038 -0.011 -2.065 1.00 1.26 H new ATOM 0 HD22 LEU A 36 -1.465 0.010 -1.233 1.00 1.26 H new ATOM 0 HD23 LEU A 36 -2.000 -1.457 -2.086 1.00 1.26 H new ATOM 577 N LEU A 37 -1.347 -4.853 1.488 1.00 0.51 N ATOM 578 CA LEU A 37 -0.658 -5.798 2.427 1.00 0.53 C ATOM 579 C LEU A 37 0.274 -6.715 1.639 1.00 0.47 C ATOM 580 O LEU A 37 1.339 -7.079 2.102 1.00 0.48 O ATOM 581 CB LEU A 37 -1.762 -6.606 3.098 1.00 0.59 C ATOM 582 CG LEU A 37 -2.342 -5.818 4.274 1.00 0.75 C ATOM 583 CD1 LEU A 37 -3.153 -4.634 3.750 1.00 1.36 C ATOM 584 CD2 LEU A 37 -3.253 -6.732 5.096 1.00 1.24 C ATOM 0 H LEU A 37 -2.366 -4.905 1.493 1.00 0.51 H new ATOM 0 HA LEU A 37 -0.054 -5.271 3.166 1.00 0.53 H new ATOM 0 HB2 LEU A 37 -2.548 -6.833 2.378 1.00 0.59 H new ATOM 0 HB3 LEU A 37 -1.366 -7.559 3.448 1.00 0.59 H new ATOM 0 HG LEU A 37 -1.528 -5.451 4.900 1.00 0.75 H new ATOM 0 HD11 LEU A 37 -3.565 -4.075 4.590 1.00 1.36 H new ATOM 0 HD12 LEU A 37 -2.507 -3.982 3.162 1.00 1.36 H new ATOM 0 HD13 LEU A 37 -3.967 -4.999 3.123 1.00 1.36 H new ATOM 0 HD21 LEU A 37 -3.668 -6.173 5.935 1.00 1.24 H new ATOM 0 HD22 LEU A 37 -4.064 -7.098 4.467 1.00 1.24 H new ATOM 0 HD23 LEU A 37 -2.677 -7.577 5.473 1.00 1.24 H new ATOM 596 N SER A 38 -0.114 -7.074 0.440 1.00 0.41 N ATOM 597 CA SER A 38 0.757 -7.950 -0.400 1.00 0.39 C ATOM 598 C SER A 38 2.095 -7.243 -0.632 1.00 0.37 C ATOM 599 O SER A 38 3.146 -7.852 -0.582 1.00 0.37 O ATOM 600 CB SER A 38 0.005 -8.144 -1.717 1.00 0.42 C ATOM 601 OG SER A 38 0.710 -9.076 -2.527 1.00 1.31 O ATOM 0 H SER A 38 -0.996 -6.798 0.008 1.00 0.41 H new ATOM 0 HA SER A 38 0.967 -8.911 0.070 1.00 0.39 H new ATOM 0 HB2 SER A 38 -1.005 -8.505 -1.523 1.00 0.42 H new ATOM 0 HB3 SER A 38 -0.091 -7.191 -2.238 1.00 0.42 H new ATOM 0 HG SER A 38 0.230 -9.204 -3.372 1.00 1.31 H new ATOM 607 N LEU A 39 2.060 -5.947 -0.858 1.00 0.39 N ATOM 608 CA LEU A 39 3.335 -5.185 -1.064 1.00 0.43 C ATOM 609 C LEU A 39 4.200 -5.332 0.189 1.00 0.44 C ATOM 610 O LEU A 39 5.358 -5.699 0.123 1.00 0.42 O ATOM 611 CB LEU A 39 2.913 -3.719 -1.238 1.00 0.54 C ATOM 612 CG LEU A 39 1.999 -3.571 -2.459 1.00 0.57 C ATOM 613 CD1 LEU A 39 1.504 -2.123 -2.565 1.00 0.72 C ATOM 614 CD2 LEU A 39 2.777 -3.944 -3.725 1.00 0.61 C ATOM 0 H LEU A 39 1.208 -5.388 -0.908 1.00 0.39 H new ATOM 0 HA LEU A 39 3.905 -5.542 -1.922 1.00 0.43 H new ATOM 0 HB2 LEU A 39 2.395 -3.374 -0.343 1.00 0.54 H new ATOM 0 HB3 LEU A 39 3.796 -3.091 -1.358 1.00 0.54 H new ATOM 0 HG LEU A 39 1.141 -4.234 -2.351 1.00 0.57 H new ATOM 0 HD11 LEU A 39 0.855 -2.023 -3.435 1.00 0.72 H new ATOM 0 HD12 LEU A 39 0.948 -1.862 -1.665 1.00 0.72 H new ATOM 0 HD13 LEU A 39 2.358 -1.454 -2.671 1.00 0.72 H new ATOM 0 HD21 LEU A 39 2.128 -3.839 -4.595 1.00 0.61 H new ATOM 0 HD22 LEU A 39 3.637 -3.283 -3.832 1.00 0.61 H new ATOM 0 HD23 LEU A 39 3.120 -4.976 -3.650 1.00 0.61 H new ATOM 626 N LYS A 40 3.618 -5.084 1.333 1.00 0.55 N ATOM 627 CA LYS A 40 4.361 -5.244 2.619 1.00 0.65 C ATOM 628 C LYS A 40 4.774 -6.708 2.774 1.00 0.60 C ATOM 629 O LYS A 40 5.808 -7.021 3.334 1.00 0.64 O ATOM 630 CB LYS A 40 3.374 -4.834 3.716 1.00 0.85 C ATOM 631 CG LYS A 40 4.090 -4.822 5.066 1.00 1.33 C ATOM 632 CD LYS A 40 3.176 -4.215 6.134 1.00 1.42 C ATOM 633 CE LYS A 40 2.231 -5.298 6.676 1.00 2.23 C ATOM 634 NZ LYS A 40 3.044 -6.136 7.621 1.00 2.38 N ATOM 0 H LYS A 40 2.651 -4.775 1.433 1.00 0.55 H new ATOM 0 HA LYS A 40 5.266 -4.639 2.664 1.00 0.65 H new ATOM 0 HB2 LYS A 40 2.964 -3.847 3.501 1.00 0.85 H new ATOM 0 HB3 LYS A 40 2.535 -5.529 3.743 1.00 0.85 H new ATOM 0 HG2 LYS A 40 4.370 -5.837 5.348 1.00 1.33 H new ATOM 0 HG3 LYS A 40 5.012 -4.246 4.993 1.00 1.33 H new ATOM 0 HD2 LYS A 40 3.773 -3.799 6.945 1.00 1.42 H new ATOM 0 HD3 LYS A 40 2.599 -3.393 5.710 1.00 1.42 H new ATOM 0 HE2 LYS A 40 1.380 -4.850 7.189 1.00 2.23 H new ATOM 0 HE3 LYS A 40 1.831 -5.906 5.864 1.00 2.23 H new ATOM 0 HZ1 LYS A 40 2.894 -7.143 7.409 1.00 2.38 H new ATOM 0 HZ2 LYS A 40 4.052 -5.905 7.510 1.00 2.38 H new ATOM 0 HZ3 LYS A 40 2.750 -5.941 8.599 1.00 2.38 H new ATOM 648 N ALA A 41 3.959 -7.609 2.276 1.00 0.59 N ATOM 649 CA ALA A 41 4.280 -9.065 2.384 1.00 0.64 C ATOM 650 C ALA A 41 5.605 -9.355 1.681 1.00 0.59 C ATOM 651 O ALA A 41 6.443 -10.069 2.202 1.00 0.67 O ATOM 652 CB ALA A 41 3.130 -9.785 1.675 1.00 0.69 C ATOM 0 H ALA A 41 3.083 -7.396 1.798 1.00 0.59 H new ATOM 0 HA ALA A 41 4.383 -9.391 3.419 1.00 0.64 H new ATOM 0 HB1 ALA A 41 3.296 -10.862 1.713 1.00 0.69 H new ATOM 0 HB2 ALA A 41 2.190 -9.545 2.171 1.00 0.69 H new ATOM 0 HB3 ALA A 41 3.084 -9.462 0.635 1.00 0.69 H new ATOM 658 N GLU A 42 5.820 -8.786 0.515 1.00 0.52 N ATOM 659 CA GLU A 42 7.118 -9.014 -0.194 1.00 0.59 C ATOM 660 C GLU A 42 8.247 -8.481 0.691 1.00 0.61 C ATOM 661 O GLU A 42 9.261 -9.122 0.893 1.00 0.73 O ATOM 662 CB GLU A 42 7.017 -8.205 -1.490 1.00 0.61 C ATOM 663 CG GLU A 42 5.982 -8.854 -2.418 1.00 0.68 C ATOM 664 CD GLU A 42 5.864 -8.058 -3.727 1.00 1.22 C ATOM 665 OE1 GLU A 42 6.413 -6.968 -3.801 1.00 1.90 O ATOM 666 OE2 GLU A 42 5.219 -8.554 -4.637 1.00 1.79 O ATOM 0 H GLU A 42 5.158 -8.180 0.030 1.00 0.52 H new ATOM 0 HA GLU A 42 7.318 -10.065 -0.404 1.00 0.59 H new ATOM 0 HB2 GLU A 42 6.729 -7.177 -1.268 1.00 0.61 H new ATOM 0 HB3 GLU A 42 7.988 -8.164 -1.983 1.00 0.61 H new ATOM 0 HG2 GLU A 42 6.272 -9.882 -2.635 1.00 0.68 H new ATOM 0 HG3 GLU A 42 5.013 -8.895 -1.921 1.00 0.68 H new ATOM 673 N TYR A 43 8.042 -7.315 1.247 1.00 0.56 N ATOM 674 CA TYR A 43 9.055 -6.711 2.165 1.00 0.66 C ATOM 675 C TYR A 43 9.275 -7.629 3.375 1.00 0.73 C ATOM 676 O TYR A 43 10.385 -7.822 3.834 1.00 0.86 O ATOM 677 CB TYR A 43 8.435 -5.377 2.605 1.00 0.69 C ATOM 678 CG TYR A 43 8.971 -4.250 1.749 1.00 0.83 C ATOM 679 CD1 TYR A 43 8.926 -4.345 0.351 1.00 1.68 C ATOM 680 CD2 TYR A 43 9.508 -3.106 2.354 1.00 1.42 C ATOM 681 CE1 TYR A 43 9.418 -3.299 -0.438 1.00 1.98 C ATOM 682 CE2 TYR A 43 10.001 -2.061 1.563 1.00 1.65 C ATOM 683 CZ TYR A 43 9.956 -2.157 0.167 1.00 1.59 C ATOM 684 OH TYR A 43 10.441 -1.126 -0.612 1.00 2.03 O ATOM 0 H TYR A 43 7.206 -6.749 1.103 1.00 0.56 H new ATOM 0 HA TYR A 43 10.025 -6.573 1.688 1.00 0.66 H new ATOM 0 HB2 TYR A 43 7.349 -5.425 2.519 1.00 0.69 H new ATOM 0 HB3 TYR A 43 8.664 -5.189 3.654 1.00 0.69 H new ATOM 0 HD1 TYR A 43 8.512 -5.226 -0.117 1.00 1.68 H new ATOM 0 HD2 TYR A 43 9.542 -3.030 3.431 1.00 1.42 H new ATOM 0 HE1 TYR A 43 9.383 -3.373 -1.515 1.00 1.98 H new ATOM 0 HE2 TYR A 43 10.416 -1.180 2.030 1.00 1.65 H new ATOM 0 HH TYR A 43 10.777 -0.410 -0.034 1.00 2.03 H new ATOM 694 N LYS A 44 8.209 -8.184 3.895 1.00 0.73 N ATOM 695 CA LYS A 44 8.311 -9.087 5.087 1.00 0.89 C ATOM 696 C LYS A 44 9.196 -10.302 4.796 1.00 0.98 C ATOM 697 O LYS A 44 9.904 -10.779 5.665 1.00 1.13 O ATOM 698 CB LYS A 44 6.873 -9.530 5.390 1.00 0.95 C ATOM 699 CG LYS A 44 6.851 -10.469 6.606 1.00 1.37 C ATOM 700 CD LYS A 44 7.387 -9.741 7.844 1.00 1.45 C ATOM 701 CE LYS A 44 7.359 -10.688 9.047 1.00 2.00 C ATOM 702 NZ LYS A 44 5.925 -10.773 9.438 1.00 2.12 N ATOM 0 H LYS A 44 7.262 -8.050 3.542 1.00 0.73 H new ATOM 0 HA LYS A 44 8.769 -8.573 5.932 1.00 0.89 H new ATOM 0 HB2 LYS A 44 6.249 -8.657 5.584 1.00 0.95 H new ATOM 0 HB3 LYS A 44 6.451 -10.037 4.522 1.00 0.95 H new ATOM 0 HG2 LYS A 44 5.834 -10.815 6.790 1.00 1.37 H new ATOM 0 HG3 LYS A 44 7.456 -11.353 6.404 1.00 1.37 H new ATOM 0 HD2 LYS A 44 8.405 -9.396 7.663 1.00 1.45 H new ATOM 0 HD3 LYS A 44 6.783 -8.858 8.049 1.00 1.45 H new ATOM 0 HE2 LYS A 44 7.756 -11.669 8.786 1.00 2.00 H new ATOM 0 HE3 LYS A 44 7.969 -10.305 9.865 1.00 2.00 H new ATOM 0 HZ1 LYS A 44 5.848 -10.789 10.475 1.00 2.12 H new ATOM 0 HZ2 LYS A 44 5.414 -9.947 9.065 1.00 2.12 H new ATOM 0 HZ3 LYS A 44 5.510 -11.643 9.047 1.00 2.12 H new ATOM 716 N GLU A 45 9.145 -10.824 3.598 1.00 0.96 N ATOM 717 CA GLU A 45 9.964 -12.032 3.270 1.00 1.12 C ATOM 718 C GLU A 45 11.449 -11.773 3.548 1.00 1.23 C ATOM 719 O GLU A 45 12.149 -12.638 4.043 1.00 1.40 O ATOM 720 CB GLU A 45 9.736 -12.283 1.779 1.00 1.12 C ATOM 721 CG GLU A 45 8.300 -12.774 1.557 1.00 1.13 C ATOM 722 CD GLU A 45 8.046 -13.034 0.064 1.00 1.70 C ATOM 723 OE1 GLU A 45 8.917 -12.734 -0.739 1.00 2.41 O ATOM 724 OE2 GLU A 45 6.979 -13.535 -0.250 1.00 2.07 O ATOM 0 H GLU A 45 8.573 -10.468 2.833 1.00 0.96 H new ATOM 0 HA GLU A 45 9.676 -12.890 3.877 1.00 1.12 H new ATOM 0 HB2 GLU A 45 9.910 -11.367 1.214 1.00 1.12 H new ATOM 0 HB3 GLU A 45 10.446 -13.024 1.411 1.00 1.12 H new ATOM 0 HG2 GLU A 45 8.130 -13.688 2.126 1.00 1.13 H new ATOM 0 HG3 GLU A 45 7.594 -12.031 1.928 1.00 1.13 H new ATOM 731 N LYS A 46 11.936 -10.598 3.231 1.00 1.19 N ATOM 732 CA LYS A 46 13.381 -10.303 3.480 1.00 1.38 C ATOM 733 C LYS A 46 13.672 -10.235 4.987 1.00 1.48 C ATOM 734 O LYS A 46 14.431 -11.030 5.509 1.00 1.64 O ATOM 735 CB LYS A 46 13.628 -8.944 2.823 1.00 1.36 C ATOM 736 CG LYS A 46 13.560 -9.095 1.302 1.00 1.34 C ATOM 737 CD LYS A 46 13.806 -7.739 0.636 1.00 1.84 C ATOM 738 CE LYS A 46 13.737 -7.898 -0.885 1.00 1.81 C ATOM 739 NZ LYS A 46 12.282 -7.910 -1.207 1.00 2.31 N ATOM 0 H LYS A 46 11.400 -9.837 2.814 1.00 1.19 H new ATOM 0 HA LYS A 46 14.030 -11.079 3.074 1.00 1.38 H new ATOM 0 HB2 LYS A 46 12.884 -8.223 3.162 1.00 1.36 H new ATOM 0 HB3 LYS A 46 14.603 -8.557 3.118 1.00 1.36 H new ATOM 0 HG2 LYS A 46 14.304 -9.817 0.965 1.00 1.34 H new ATOM 0 HG3 LYS A 46 12.584 -9.483 1.009 1.00 1.34 H new ATOM 0 HD2 LYS A 46 13.062 -7.017 0.971 1.00 1.84 H new ATOM 0 HD3 LYS A 46 14.781 -7.350 0.928 1.00 1.84 H new ATOM 0 HE2 LYS A 46 14.246 -7.078 -1.391 1.00 1.81 H new ATOM 0 HE3 LYS A 46 14.220 -8.820 -1.208 1.00 1.81 H new ATOM 0 HZ1 LYS A 46 12.074 -8.706 -1.843 1.00 2.31 H new ATOM 0 HZ2 LYS A 46 11.733 -8.014 -0.330 1.00 2.31 H new ATOM 0 HZ3 LYS A 46 12.022 -7.018 -1.674 1.00 2.31 H new ATOM 753 N THR A 47 13.074 -9.299 5.690 1.00 1.46 N ATOM 754 CA THR A 47 13.322 -9.198 7.165 1.00 1.61 C ATOM 755 C THR A 47 12.288 -8.293 7.852 1.00 1.64 C ATOM 756 O THR A 47 12.590 -7.652 8.842 1.00 1.83 O ATOM 757 CB THR A 47 14.731 -8.606 7.291 1.00 1.71 C ATOM 758 OG1 THR A 47 15.075 -8.501 8.666 1.00 2.51 O ATOM 759 CG2 THR A 47 14.783 -7.219 6.641 1.00 1.98 C ATOM 0 H THR A 47 12.430 -8.606 5.309 1.00 1.46 H new ATOM 0 HA THR A 47 13.236 -10.170 7.652 1.00 1.61 H new ATOM 0 HB THR A 47 15.440 -9.260 6.783 1.00 1.71 H new ATOM 0 HG1 THR A 47 14.316 -8.135 9.166 1.00 2.51 H new ATOM 0 HG21 THR A 47 15.789 -6.810 6.737 1.00 1.98 H new ATOM 0 HG22 THR A 47 14.524 -7.302 5.585 1.00 1.98 H new ATOM 0 HG23 THR A 47 14.073 -6.558 7.138 1.00 1.98 H new ATOM 767 N GLY A 48 11.088 -8.212 7.333 1.00 1.53 N ATOM 768 CA GLY A 48 10.065 -7.318 7.962 1.00 1.65 C ATOM 769 C GLY A 48 10.486 -5.863 7.770 1.00 1.57 C ATOM 770 O GLY A 48 10.766 -5.159 8.722 1.00 1.86 O ATOM 0 H GLY A 48 10.773 -8.722 6.507 1.00 1.53 H new ATOM 0 HA2 GLY A 48 9.088 -7.489 7.511 1.00 1.65 H new ATOM 0 HA3 GLY A 48 9.970 -7.545 9.024 1.00 1.65 H new ATOM 774 N GLN A 49 10.545 -5.414 6.544 1.00 1.30 N ATOM 775 CA GLN A 49 10.964 -4.006 6.277 1.00 1.38 C ATOM 776 C GLN A 49 9.777 -3.055 6.439 1.00 1.33 C ATOM 777 O GLN A 49 9.942 -1.927 6.853 1.00 1.59 O ATOM 778 CB GLN A 49 11.457 -4.016 4.831 1.00 1.34 C ATOM 779 CG GLN A 49 12.744 -4.838 4.744 1.00 1.56 C ATOM 780 CD GLN A 49 13.190 -4.938 3.285 1.00 2.10 C ATOM 781 OE1 GLN A 49 12.376 -4.898 2.383 1.00 2.70 O ATOM 782 NE2 GLN A 49 14.460 -5.065 3.013 1.00 2.50 N ATOM 0 H GLN A 49 10.321 -5.963 5.714 1.00 1.30 H new ATOM 0 HA GLN A 49 11.732 -3.663 6.970 1.00 1.38 H new ATOM 0 HB2 GLN A 49 10.695 -4.441 4.177 1.00 1.34 H new ATOM 0 HB3 GLN A 49 11.638 -2.997 4.489 1.00 1.34 H new ATOM 0 HG2 GLN A 49 13.526 -4.372 5.343 1.00 1.56 H new ATOM 0 HG3 GLN A 49 12.580 -5.835 5.154 1.00 1.56 H new ATOM 0 HE21 GLN A 49 15.143 -5.099 3.770 1.00 2.50 H new ATOM 0 HE22 GLN A 49 14.770 -5.131 2.043 1.00 2.50 H new ATOM 791 N GLU A 50 8.584 -3.525 6.127 1.00 1.22 N ATOM 792 CA GLU A 50 7.322 -2.701 6.248 1.00 1.34 C ATOM 793 C GLU A 50 7.545 -1.197 5.984 1.00 1.37 C ATOM 794 O GLU A 50 7.973 -0.456 6.848 1.00 1.68 O ATOM 795 CB GLU A 50 6.800 -2.949 7.674 1.00 1.52 C ATOM 796 CG GLU A 50 7.888 -2.685 8.730 1.00 1.63 C ATOM 797 CD GLU A 50 7.296 -2.823 10.141 1.00 1.95 C ATOM 798 OE1 GLU A 50 6.080 -2.832 10.265 1.00 2.32 O ATOM 799 OE2 GLU A 50 8.073 -2.911 11.077 1.00 2.37 O ATOM 0 H GLU A 50 8.427 -4.472 5.784 1.00 1.22 H new ATOM 0 HA GLU A 50 6.602 -3.003 5.488 1.00 1.34 H new ATOM 0 HB2 GLU A 50 5.942 -2.304 7.865 1.00 1.52 H new ATOM 0 HB3 GLU A 50 6.451 -3.978 7.760 1.00 1.52 H new ATOM 0 HG2 GLU A 50 8.710 -3.389 8.601 1.00 1.63 H new ATOM 0 HG3 GLU A 50 8.301 -1.685 8.596 1.00 1.63 H new ATOM 806 N TYR A 51 7.250 -0.746 4.789 1.00 1.36 N ATOM 807 CA TYR A 51 7.443 0.703 4.456 1.00 1.46 C ATOM 808 C TYR A 51 6.661 1.589 5.436 1.00 1.37 C ATOM 809 O TYR A 51 5.550 1.276 5.820 1.00 1.51 O ATOM 810 CB TYR A 51 6.907 0.873 3.027 1.00 1.76 C ATOM 811 CG TYR A 51 5.441 0.498 2.966 1.00 1.54 C ATOM 812 CD1 TYR A 51 4.464 1.448 3.289 1.00 2.01 C ATOM 813 CD2 TYR A 51 5.060 -0.796 2.591 1.00 1.93 C ATOM 814 CE1 TYR A 51 3.108 1.104 3.237 1.00 2.28 C ATOM 815 CE2 TYR A 51 3.704 -1.140 2.538 1.00 2.22 C ATOM 816 CZ TYR A 51 2.728 -0.190 2.861 1.00 2.18 C ATOM 817 OH TYR A 51 1.392 -0.529 2.808 1.00 2.77 O ATOM 0 H TYR A 51 6.884 -1.318 4.028 1.00 1.36 H new ATOM 0 HA TYR A 51 8.490 0.998 4.530 1.00 1.46 H new ATOM 0 HB2 TYR A 51 7.039 1.905 2.703 1.00 1.76 H new ATOM 0 HB3 TYR A 51 7.478 0.248 2.341 1.00 1.76 H new ATOM 0 HD1 TYR A 51 4.757 2.446 3.578 1.00 2.01 H new ATOM 0 HD2 TYR A 51 5.813 -1.529 2.342 1.00 1.93 H new ATOM 0 HE1 TYR A 51 2.355 1.837 3.487 1.00 2.28 H new ATOM 0 HE2 TYR A 51 3.411 -2.138 2.248 1.00 2.22 H new ATOM 0 HH TYR A 51 1.303 -1.464 2.528 1.00 2.77 H new ATOM 827 N LYS A 52 7.245 2.685 5.845 1.00 1.79 N ATOM 828 CA LYS A 52 6.555 3.598 6.808 1.00 1.97 C ATOM 829 C LYS A 52 5.350 4.279 6.142 1.00 1.79 C ATOM 830 O LYS A 52 5.277 4.347 4.931 1.00 1.93 O ATOM 831 CB LYS A 52 7.610 4.631 7.203 1.00 2.70 C ATOM 832 CG LYS A 52 8.673 3.952 8.067 1.00 3.42 C ATOM 833 CD LYS A 52 9.710 4.983 8.520 1.00 3.91 C ATOM 834 CE LYS A 52 10.134 4.682 9.960 1.00 4.50 C ATOM 835 NZ LYS A 52 11.262 3.717 9.835 1.00 5.01 N ATOM 0 H LYS A 52 8.174 2.989 5.553 1.00 1.79 H new ATOM 0 HA LYS A 52 6.167 3.060 7.673 1.00 1.97 H new ATOM 0 HB2 LYS A 52 8.068 5.061 6.312 1.00 2.70 H new ATOM 0 HB3 LYS A 52 7.147 5.451 7.751 1.00 2.70 H new ATOM 0 HG2 LYS A 52 8.206 3.487 8.935 1.00 3.42 H new ATOM 0 HG3 LYS A 52 9.160 3.157 7.502 1.00 3.42 H new ATOM 0 HD2 LYS A 52 10.578 4.956 7.861 1.00 3.91 H new ATOM 0 HD3 LYS A 52 9.292 5.988 8.455 1.00 3.91 H new ATOM 0 HE2 LYS A 52 10.446 5.589 10.478 1.00 4.50 H new ATOM 0 HE3 LYS A 52 9.311 4.255 10.533 1.00 4.50 H new ATOM 0 HZ1 LYS A 52 11.608 3.462 10.782 1.00 5.01 H new ATOM 0 HZ2 LYS A 52 10.934 2.861 9.344 1.00 5.01 H new ATOM 0 HZ3 LYS A 52 12.033 4.153 9.291 1.00 5.01 H new ATOM 849 N PRO A 53 4.430 4.761 6.954 1.00 2.16 N ATOM 850 CA PRO A 53 3.227 5.429 6.406 1.00 2.66 C ATOM 851 C PRO A 53 3.557 6.833 5.875 1.00 2.84 C ATOM 852 O PRO A 53 2.711 7.486 5.292 1.00 3.45 O ATOM 853 CB PRO A 53 2.278 5.501 7.595 1.00 3.38 C ATOM 854 CG PRO A 53 3.155 5.466 8.806 1.00 3.44 C ATOM 855 CD PRO A 53 4.418 4.732 8.427 1.00 2.72 C ATOM 0 HA PRO A 53 2.802 4.892 5.558 1.00 2.66 H new ATOM 0 HB2 PRO A 53 1.682 6.413 7.568 1.00 3.38 H new ATOM 0 HB3 PRO A 53 1.580 4.664 7.591 1.00 3.38 H new ATOM 0 HG2 PRO A 53 3.385 6.477 9.143 1.00 3.44 H new ATOM 0 HG3 PRO A 53 2.651 4.962 9.631 1.00 3.44 H new ATOM 0 HD2 PRO A 53 5.301 5.219 8.841 1.00 2.72 H new ATOM 0 HD3 PRO A 53 4.412 3.709 8.804 1.00 2.72 H new ATOM 863 N GLY A 54 4.777 7.301 6.047 1.00 2.67 N ATOM 864 CA GLY A 54 5.137 8.654 5.520 1.00 2.91 C ATOM 865 C GLY A 54 5.496 8.599 4.028 1.00 2.78 C ATOM 866 O GLY A 54 5.975 9.569 3.472 1.00 3.07 O ATOM 0 H GLY A 54 5.529 6.806 6.526 1.00 2.67 H new ATOM 0 HA2 GLY A 54 4.302 9.338 5.669 1.00 2.91 H new ATOM 0 HA3 GLY A 54 5.980 9.053 6.084 1.00 2.91 H new ATOM 870 N ASN A 55 5.269 7.484 3.366 1.00 2.55 N ATOM 871 CA ASN A 55 5.594 7.379 1.905 1.00 2.74 C ATOM 872 C ASN A 55 7.079 7.702 1.651 1.00 2.67 C ATOM 873 O ASN A 55 7.788 8.084 2.560 1.00 2.81 O ATOM 874 CB ASN A 55 4.685 8.403 1.203 1.00 3.37 C ATOM 875 CG ASN A 55 3.556 7.676 0.469 1.00 3.63 C ATOM 876 OD1 ASN A 55 3.379 7.889 -0.806 1.00 3.80 O flip ATOM 877 ND2 ASN A 55 2.826 6.907 1.063 1.00 4.09 N flip ATOM 0 H ASN A 55 4.871 6.640 3.778 1.00 2.55 H new ATOM 0 HA ASN A 55 5.427 6.370 1.528 1.00 2.74 H new ATOM 0 HB2 ASN A 55 4.269 9.095 1.935 1.00 3.37 H new ATOM 0 HB3 ASN A 55 5.267 8.996 0.498 1.00 3.37 H new ATOM 0 HD21 ASN A 55 2.964 6.740 2.060 1.00 4.09 H new ATOM 0 HD22 ASN A 55 2.076 6.429 0.565 1.00 4.09 H new ATOM 884 N PRO A 56 7.507 7.532 0.414 1.00 2.84 N ATOM 885 CA PRO A 56 8.924 7.806 0.053 1.00 3.03 C ATOM 886 C PRO A 56 9.214 9.314 0.100 1.00 3.34 C ATOM 887 O PRO A 56 8.331 10.116 -0.126 1.00 4.10 O ATOM 888 CB PRO A 56 9.048 7.284 -1.377 1.00 3.64 C ATOM 889 CG PRO A 56 7.656 7.302 -1.917 1.00 3.89 C ATOM 890 CD PRO A 56 6.735 7.066 -0.752 1.00 3.29 C ATOM 0 HA PRO A 56 9.629 7.335 0.738 1.00 3.03 H new ATOM 0 HB2 PRO A 56 9.710 7.914 -1.971 1.00 3.64 H new ATOM 0 HB3 PRO A 56 9.465 6.277 -1.395 1.00 3.64 H new ATOM 0 HG2 PRO A 56 7.439 8.258 -2.394 1.00 3.89 H new ATOM 0 HG3 PRO A 56 7.526 6.530 -2.675 1.00 3.89 H new ATOM 0 HD2 PRO A 56 5.803 7.621 -0.861 1.00 3.29 H new ATOM 0 HD3 PRO A 56 6.470 6.013 -0.660 1.00 3.29 H new ATOM 898 N PRO A 57 10.448 9.657 0.409 1.00 3.04 N ATOM 899 CA PRO A 57 10.835 11.089 0.497 1.00 3.64 C ATOM 900 C PRO A 57 10.748 11.756 -0.878 1.00 4.29 C ATOM 901 O PRO A 57 10.443 11.061 -1.834 1.00 4.82 O ATOM 902 CB PRO A 57 12.280 11.040 0.994 1.00 3.43 C ATOM 903 CG PRO A 57 12.773 9.694 0.580 1.00 2.93 C ATOM 904 CD PRO A 57 11.592 8.771 0.687 1.00 2.55 C ATOM 905 OXT PRO A 57 10.985 12.951 -0.952 1.00 4.61 O ATOM 0 HA PRO A 57 10.185 11.669 1.152 1.00 3.64 H new ATOM 0 HB2 PRO A 57 12.879 11.836 0.551 1.00 3.43 H new ATOM 0 HB3 PRO A 57 12.332 11.166 2.075 1.00 3.43 H new ATOM 0 HG2 PRO A 57 13.160 9.716 -0.439 1.00 2.93 H new ATOM 0 HG3 PRO A 57 13.588 9.362 1.223 1.00 2.93 H new ATOM 0 HD2 PRO A 57 11.653 7.954 -0.032 1.00 2.55 H new ATOM 0 HD3 PRO A 57 11.521 8.320 1.677 1.00 2.55 H new TER 913 PRO A 57