USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 474 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 TYR OH : rot 90:sc= 0.425 USER MOD Set 1.2: A 16 GLN : amide:sc= 0.99 X(o=1.4,f=1.4) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 19 GLN : amide:sc= -0.233 X(o=-0.23,f=-0.24) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.209 K(o=-0.21,f=-5.3!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0166) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 0.253 K(o=0.25,f=-4.8!) USER MOD Single : A 46 ASN : amide:sc= -0.128 K(o=-0.13,f=-1.9!) USER MOD Single : A 48 THR OG1 : rot -170:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= -0.0359 USER MOD Single : A 53 SER OG : rot 43:sc= 0.738 USER MOD Single : A 54 ASN : amide:sc= -0.237 K(o=-0.24,f=-1.9) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -118:sc= -1.28 (180deg=-4.81!) USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 5 0.159 -8.399 -5.104 1.00 0.00 N ATOM 67 CA VAL A 5 1.396 -7.661 -5.311 1.00 0.00 C ATOM 68 C VAL A 5 2.089 -7.389 -3.979 1.00 0.00 C ATOM 69 O VAL A 5 1.466 -6.901 -3.038 1.00 0.00 O ATOM 70 CB VAL A 5 1.114 -6.322 -6.019 1.00 0.00 C ATOM 71 CG1 VAL A 5 2.401 -5.530 -6.248 1.00 0.00 C ATOM 72 CG2 VAL A 5 0.378 -6.550 -7.330 1.00 0.00 C ATOM 0 HA VAL A 5 2.048 -8.270 -5.937 1.00 0.00 H new ATOM 0 HB VAL A 5 0.474 -5.729 -5.365 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.166 -4.591 -6.749 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.875 -5.321 -5.289 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.081 -6.113 -6.869 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.189 -5.591 -7.813 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.987 -7.173 -7.985 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.570 -7.050 -7.133 1.00 0.00 H new ATOM 82 N ILE A 6 3.378 -7.704 -3.902 1.00 0.00 N ATOM 83 CA ILE A 6 4.142 -7.488 -2.677 1.00 0.00 C ATOM 84 C ILE A 6 5.185 -6.388 -2.849 1.00 0.00 C ATOM 85 O ILE A 6 6.099 -6.511 -3.665 1.00 0.00 O ATOM 86 CB ILE A 6 4.854 -8.774 -2.222 1.00 0.00 C ATOM 87 CG1 ILE A 6 3.890 -9.968 -2.272 1.00 0.00 C ATOM 88 CG2 ILE A 6 5.424 -8.584 -0.822 1.00 0.00 C ATOM 89 CD1 ILE A 6 4.463 -11.250 -1.707 1.00 0.00 C ATOM 0 H ILE A 6 3.914 -8.108 -4.670 1.00 0.00 H new ATOM 0 HA ILE A 6 3.421 -7.184 -1.918 1.00 0.00 H new ATOM 0 HB ILE A 6 5.679 -8.985 -2.902 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.985 -9.713 -1.721 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.595 -10.140 -3.307 1.00 0.00 H new ATOM 0 HG21 ILE A 6 5.927 -9.498 -0.507 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.139 -7.761 -0.829 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.615 -8.356 -0.128 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.720 -12.044 -1.780 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.351 -11.532 -2.272 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.731 -11.099 -0.661 1.00 0.00 H new ATOM 101 N VAL A 7 5.053 -5.318 -2.068 1.00 0.00 N ATOM 102 CA VAL A 7 6.001 -4.212 -2.137 1.00 0.00 C ATOM 103 C VAL A 7 6.430 -3.770 -0.740 1.00 0.00 C ATOM 104 O VAL A 7 5.758 -4.065 0.248 1.00 0.00 O ATOM 105 CB VAL A 7 5.418 -3.010 -2.911 1.00 0.00 C ATOM 106 CG1 VAL A 7 5.000 -3.434 -4.302 1.00 0.00 C ATOM 107 CG2 VAL A 7 4.239 -2.387 -2.182 1.00 0.00 C ATOM 0 H VAL A 7 4.305 -5.195 -1.386 1.00 0.00 H new ATOM 0 HA VAL A 7 6.876 -4.575 -2.677 1.00 0.00 H new ATOM 0 HB VAL A 7 6.202 -2.256 -2.983 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.591 -2.577 -4.836 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.866 -3.818 -4.841 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.241 -4.214 -4.232 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.858 -1.545 -2.760 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.451 -3.131 -2.062 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.561 -2.038 -1.201 1.00 0.00 H new ATOM 117 N ILE A 8 7.558 -3.067 -0.665 1.00 0.00 N ATOM 118 CA ILE A 8 8.076 -2.591 0.612 1.00 0.00 C ATOM 119 C ILE A 8 8.208 -1.071 0.625 1.00 0.00 C ATOM 120 O ILE A 8 8.855 -0.485 -0.242 1.00 0.00 O ATOM 121 CB ILE A 8 9.435 -3.233 0.942 1.00 0.00 C ATOM 122 CG1 ILE A 8 9.358 -4.752 0.757 1.00 0.00 C ATOM 123 CG2 ILE A 8 9.843 -2.889 2.365 1.00 0.00 C ATOM 124 CD1 ILE A 8 10.689 -5.457 0.919 1.00 0.00 C ATOM 0 H ILE A 8 8.128 -2.816 -1.472 1.00 0.00 H new ATOM 0 HA ILE A 8 7.357 -2.887 1.376 1.00 0.00 H new ATOM 0 HB ILE A 8 10.189 -2.839 0.261 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.651 -5.161 1.479 1.00 0.00 H new ATOM 0 HG13 ILE A 8 8.962 -4.968 -0.235 1.00 0.00 H new ATOM 0 HG21 ILE A 8 10.806 -3.348 2.588 1.00 0.00 H new ATOM 0 HG22 ILE A 8 9.924 -1.807 2.469 1.00 0.00 H new ATOM 0 HG23 ILE A 8 9.092 -3.265 3.060 1.00 0.00 H new ATOM 0 HD11 ILE A 8 10.553 -6.529 0.774 1.00 0.00 H new ATOM 0 HD12 ILE A 8 11.394 -5.077 0.180 1.00 0.00 H new ATOM 0 HD13 ILE A 8 11.079 -5.273 1.920 1.00 0.00 H new ATOM 136 N ALA A 9 7.565 -0.439 1.605 1.00 0.00 N ATOM 137 CA ALA A 9 7.580 1.016 1.730 1.00 0.00 C ATOM 138 C ALA A 9 8.913 1.529 2.284 1.00 0.00 C ATOM 139 O ALA A 9 9.357 1.097 3.345 1.00 0.00 O ATOM 140 CB ALA A 9 6.420 1.464 2.613 1.00 0.00 C ATOM 0 H ALA A 9 7.025 -0.915 2.327 1.00 0.00 H new ATOM 0 HA ALA A 9 7.464 1.444 0.734 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.432 2.550 2.706 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.478 1.148 2.164 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.520 1.014 3.601 1.00 0.00 H new ATOM 146 N LYS A 10 9.545 2.452 1.549 1.00 0.00 N ATOM 147 CA LYS A 10 10.835 3.031 1.955 1.00 0.00 C ATOM 148 C LYS A 10 10.673 4.303 2.800 1.00 0.00 C ATOM 149 O LYS A 10 11.652 4.809 3.348 1.00 0.00 O ATOM 150 CB LYS A 10 11.676 3.375 0.723 1.00 0.00 C ATOM 151 CG LYS A 10 12.191 2.168 -0.040 1.00 0.00 C ATOM 152 CD LYS A 10 13.100 2.594 -1.184 1.00 0.00 C ATOM 153 CE LYS A 10 13.589 1.400 -1.985 1.00 0.00 C ATOM 154 NZ LYS A 10 14.839 0.827 -1.415 1.00 0.00 N ATOM 0 H LYS A 10 9.184 2.816 0.667 1.00 0.00 H new ATOM 0 HA LYS A 10 11.331 2.275 2.563 1.00 0.00 H new ATOM 0 HB2 LYS A 10 11.078 3.988 0.049 1.00 0.00 H new ATOM 0 HB3 LYS A 10 12.526 3.982 1.036 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.736 1.511 0.637 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.351 1.595 -0.432 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.563 3.278 -1.841 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.955 3.140 -0.786 1.00 0.00 H new ATOM 0 HE2 LYS A 10 12.814 0.634 -2.005 1.00 0.00 H new ATOM 0 HE3 LYS A 10 13.765 1.702 -3.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 15.141 0.014 -1.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 15.586 1.551 -1.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.664 0.515 -0.438 1.00 0.00 H new ATOM 168 N TRP A 11 9.452 4.825 2.901 1.00 0.00 N ATOM 169 CA TRP A 11 9.203 6.044 3.681 1.00 0.00 C ATOM 170 C TRP A 11 7.816 6.003 4.330 1.00 0.00 C ATOM 171 O TRP A 11 6.873 5.441 3.771 1.00 0.00 O ATOM 172 CB TRP A 11 9.320 7.298 2.811 1.00 0.00 C ATOM 173 CG TRP A 11 10.685 7.551 2.240 1.00 0.00 C ATOM 174 CD1 TRP A 11 11.781 8.025 2.909 1.00 0.00 C ATOM 175 CD2 TRP A 11 11.091 7.377 0.875 1.00 0.00 C ATOM 176 NE1 TRP A 11 12.847 8.161 2.048 1.00 0.00 N ATOM 177 CE2 TRP A 11 12.458 7.770 0.796 1.00 0.00 C ATOM 178 CE3 TRP A 11 10.441 6.923 -0.308 1.00 0.00 C ATOM 179 CZ2 TRP A 11 13.187 7.729 -0.415 1.00 0.00 C ATOM 180 CZ3 TRP A 11 11.165 6.880 -1.511 1.00 0.00 C ATOM 181 CH2 TRP A 11 12.527 7.284 -1.556 1.00 0.00 C ATOM 0 H TRP A 11 8.623 4.429 2.458 1.00 0.00 H new ATOM 0 HA TRP A 11 9.964 6.087 4.461 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.608 7.219 1.989 1.00 0.00 H new ATOM 0 HB3 TRP A 11 9.026 8.163 3.406 1.00 0.00 H new ATOM 0 HD1 TRP A 11 11.806 8.259 3.963 1.00 0.00 H new ATOM 0 HE1 TRP A 11 13.775 8.498 2.302 1.00 0.00 H new ATOM 0 HE3 TRP A 11 9.406 6.616 -0.281 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 14.223 8.033 -0.453 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 10.681 6.536 -2.413 1.00 0.00 H new ATOM 0 HH2 TRP A 11 13.060 7.245 -2.494 1.00 0.00 H new ATOM 192 N ASP A 12 7.711 6.585 5.522 1.00 0.00 N ATOM 193 CA ASP A 12 6.454 6.601 6.269 1.00 0.00 C ATOM 194 C ASP A 12 5.409 7.506 5.613 1.00 0.00 C ATOM 195 O ASP A 12 5.652 8.690 5.381 1.00 0.00 O ATOM 196 CB ASP A 12 6.706 7.059 7.707 1.00 0.00 C ATOM 197 CG ASP A 12 5.502 6.847 8.604 1.00 0.00 C ATOM 198 OD1 ASP A 12 5.679 6.826 9.841 1.00 0.00 O ATOM 199 OD2 ASP A 12 4.383 6.703 8.071 1.00 0.00 O ATOM 0 H ASP A 12 8.484 7.054 5.994 1.00 0.00 H new ATOM 0 HA ASP A 12 6.060 5.585 6.269 1.00 0.00 H new ATOM 0 HB2 ASP A 12 7.558 6.515 8.114 1.00 0.00 H new ATOM 0 HB3 ASP A 12 6.973 8.116 7.707 1.00 0.00 H new ATOM 205 N TYR A 13 4.239 6.935 5.336 1.00 0.00 N ATOM 206 CA TYR A 13 3.133 7.678 4.727 1.00 0.00 C ATOM 207 C TYR A 13 1.856 7.503 5.546 1.00 0.00 C ATOM 208 O TYR A 13 1.577 6.415 6.048 1.00 0.00 O ATOM 209 CB TYR A 13 2.890 7.217 3.284 1.00 0.00 C ATOM 210 CG TYR A 13 1.772 7.964 2.594 1.00 0.00 C ATOM 211 CD1 TYR A 13 2.038 9.149 1.874 1.00 0.00 C ATOM 212 CD2 TYR A 13 0.433 7.500 2.653 1.00 0.00 C ATOM 213 CE1 TYR A 13 1.007 9.856 1.233 1.00 0.00 C ATOM 214 CE2 TYR A 13 -0.603 8.204 2.012 1.00 0.00 C ATOM 215 CZ TYR A 13 -0.311 9.380 1.306 1.00 0.00 C ATOM 216 OH TYR A 13 -1.322 10.069 0.678 1.00 0.00 O ATOM 0 H TYR A 13 4.030 5.955 5.524 1.00 0.00 H new ATOM 0 HA TYR A 13 3.407 8.733 4.714 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.809 7.343 2.711 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.658 6.152 3.285 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.051 9.518 1.815 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.206 6.595 3.197 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.228 10.761 0.687 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.619 7.840 2.063 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.425 9.736 -0.238 1.00 0.00 H new ATOM 226 N THR A 14 1.083 8.576 5.673 1.00 0.00 N ATOM 227 CA THR A 14 -0.163 8.530 6.429 1.00 0.00 C ATOM 228 C THR A 14 -1.366 8.494 5.493 1.00 0.00 C ATOM 229 O THR A 14 -1.419 9.223 4.503 1.00 0.00 O ATOM 230 CB THR A 14 -0.269 9.737 7.365 1.00 0.00 C ATOM 231 OG1 THR A 14 -1.466 9.680 8.120 1.00 0.00 O ATOM 232 CG2 THR A 14 -0.249 11.065 6.639 1.00 0.00 C ATOM 0 H THR A 14 1.296 9.486 5.264 1.00 0.00 H new ATOM 0 HA THR A 14 -0.159 7.618 7.026 1.00 0.00 H new ATOM 0 HB THR A 14 0.610 9.681 8.008 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.516 10.458 8.714 1.00 0.00 H new ATOM 0 HG21 THR A 14 -0.328 11.876 7.363 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.684 11.162 6.084 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.089 11.114 5.946 1.00 0.00 H new ATOM 240 N ALA A 15 -2.330 7.640 5.817 1.00 0.00 N ATOM 241 CA ALA A 15 -3.538 7.496 5.016 1.00 0.00 C ATOM 242 C ALA A 15 -4.273 8.824 4.875 1.00 0.00 C ATOM 243 O ALA A 15 -4.486 9.533 5.859 1.00 0.00 O ATOM 244 CB ALA A 15 -4.449 6.456 5.647 1.00 0.00 C ATOM 0 H ALA A 15 -2.297 7.033 6.636 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.249 7.169 4.017 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.352 6.350 5.046 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.930 5.498 5.694 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.719 6.772 6.655 1.00 0.00 H new ATOM 250 N GLN A 16 -4.672 9.151 3.649 1.00 0.00 N ATOM 251 CA GLN A 16 -5.397 10.392 3.393 1.00 0.00 C ATOM 252 C GLN A 16 -6.759 10.355 4.074 1.00 0.00 C ATOM 253 O GLN A 16 -7.264 11.375 4.547 1.00 0.00 O ATOM 254 CB GLN A 16 -5.580 10.604 1.890 1.00 0.00 C ATOM 255 CG GLN A 16 -4.296 10.962 1.161 1.00 0.00 C ATOM 256 CD GLN A 16 -3.682 12.254 1.662 1.00 0.00 C ATOM 257 OE1 GLN A 16 -4.369 13.262 1.821 1.00 0.00 O ATOM 258 NE2 GLN A 16 -2.378 12.229 1.915 1.00 0.00 N ATOM 0 H GLN A 16 -4.507 8.578 2.822 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.815 11.220 3.799 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.994 9.696 1.452 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -6.311 11.397 1.731 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.577 10.152 1.281 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.501 11.051 0.094 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.847 11.371 1.769 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.908 13.068 2.255 1.00 0.00 H new ATOM 267 N GLN A 17 -7.343 9.164 4.123 1.00 0.00 N ATOM 268 CA GLN A 17 -8.645 8.963 4.747 1.00 0.00 C ATOM 269 C GLN A 17 -8.601 7.766 5.691 1.00 0.00 C ATOM 270 O GLN A 17 -7.680 6.952 5.631 1.00 0.00 O ATOM 271 CB GLN A 17 -9.719 8.743 3.679 1.00 0.00 C ATOM 272 CG GLN A 17 -10.044 9.988 2.871 1.00 0.00 C ATOM 273 CD GLN A 17 -11.098 9.731 1.811 1.00 0.00 C ATOM 274 OE1 GLN A 17 -12.069 9.013 2.046 1.00 0.00 O ATOM 275 NE2 GLN A 17 -10.910 10.318 0.635 1.00 0.00 N ATOM 0 H GLN A 17 -6.931 8.316 3.734 1.00 0.00 H new ATOM 0 HA GLN A 17 -8.894 9.856 5.320 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.388 7.957 3.000 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -10.629 8.386 4.161 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -10.392 10.773 3.542 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -9.135 10.356 2.394 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -10.090 10.906 0.484 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -11.585 10.181 -0.117 1.00 0.00 H new ATOM 284 N ASP A 18 -9.596 7.665 6.563 1.00 0.00 N ATOM 285 CA ASP A 18 -9.662 6.565 7.519 1.00 0.00 C ATOM 286 C ASP A 18 -9.812 5.223 6.811 1.00 0.00 C ATOM 287 O ASP A 18 -9.340 4.196 7.298 1.00 0.00 O ATOM 288 CB ASP A 18 -10.824 6.775 8.491 1.00 0.00 C ATOM 289 CG ASP A 18 -10.590 7.937 9.436 1.00 0.00 C ATOM 290 OD1 ASP A 18 -9.417 8.331 9.612 1.00 0.00 O ATOM 291 OD2 ASP A 18 -11.577 8.452 10.000 1.00 0.00 O ATOM 0 H ASP A 18 -10.367 8.329 6.629 1.00 0.00 H new ATOM 0 HA ASP A 18 -8.726 6.552 8.077 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -11.739 6.950 7.925 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -10.977 5.865 9.071 1.00 0.00 H new ATOM 297 N GLN A 19 -10.471 5.241 5.663 1.00 0.00 N ATOM 298 CA GLN A 19 -10.690 4.025 4.882 1.00 0.00 C ATOM 299 C GLN A 19 -9.368 3.428 4.402 1.00 0.00 C ATOM 300 O GLN A 19 -9.263 2.219 4.192 1.00 0.00 O ATOM 301 CB GLN A 19 -11.594 4.324 3.685 1.00 0.00 C ATOM 302 CG GLN A 19 -13.038 4.599 4.069 1.00 0.00 C ATOM 303 CD GLN A 19 -13.675 3.436 4.805 1.00 0.00 C ATOM 304 OE1 GLN A 19 -13.625 2.295 4.347 1.00 0.00 O ATOM 305 NE2 GLN A 19 -14.279 3.721 5.953 1.00 0.00 N ATOM 0 H GLN A 19 -10.866 6.085 5.247 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.177 3.294 5.528 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.199 5.186 3.148 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.564 3.479 2.997 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -13.080 5.489 4.697 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -13.615 4.815 3.170 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -14.296 4.682 6.295 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -14.725 2.979 6.492 1.00 0.00 H new ATOM 314 N GLU A 20 -8.360 4.278 4.238 1.00 0.00 N ATOM 315 CA GLU A 20 -7.042 3.831 3.788 1.00 0.00 C ATOM 316 C GLU A 20 -6.236 3.292 4.966 1.00 0.00 C ATOM 317 O GLU A 20 -6.724 3.245 6.095 1.00 0.00 O ATOM 318 CB GLU A 20 -6.258 4.951 3.078 1.00 0.00 C ATOM 319 CG GLU A 20 -7.105 6.111 2.570 1.00 0.00 C ATOM 320 CD GLU A 20 -8.198 5.671 1.614 1.00 0.00 C ATOM 321 OE1 GLU A 20 -9.079 6.500 1.300 1.00 0.00 O ATOM 322 OE2 GLU A 20 -8.177 4.500 1.182 1.00 0.00 O ATOM 0 H GLU A 20 -8.428 5.281 4.409 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.202 3.034 3.062 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.510 5.342 3.767 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.720 4.518 2.235 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.557 6.623 3.419 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.460 6.833 2.069 1.00 0.00 H new ATOM 330 N LEU A 21 -5.008 2.867 4.694 1.00 0.00 N ATOM 331 CA LEU A 21 -4.145 2.311 5.727 1.00 0.00 C ATOM 332 C LEU A 21 -2.813 3.052 5.796 1.00 0.00 C ATOM 333 O LEU A 21 -2.266 3.470 4.775 1.00 0.00 O ATOM 334 CB LEU A 21 -3.896 0.825 5.451 1.00 0.00 C ATOM 335 CG LEU A 21 -5.101 -0.093 5.673 1.00 0.00 C ATOM 336 CD1 LEU A 21 -6.026 -0.076 4.463 1.00 0.00 C ATOM 337 CD2 LEU A 21 -4.637 -1.513 5.963 1.00 0.00 C ATOM 0 H LEU A 21 -4.588 2.897 3.765 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.649 2.428 6.687 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.562 0.715 4.419 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.080 0.486 6.089 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.658 0.277 6.534 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.875 -0.736 4.644 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.385 0.939 4.294 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.481 -0.419 3.584 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.504 -2.155 6.119 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.057 -1.886 5.119 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.017 -1.517 6.859 1.00 0.00 H new ATOM 349 N ASP A 22 -2.293 3.204 7.010 1.00 0.00 N ATOM 350 CA ASP A 22 -1.020 3.885 7.222 1.00 0.00 C ATOM 351 C ASP A 22 0.143 2.935 6.952 1.00 0.00 C ATOM 352 O ASP A 22 0.036 1.730 7.175 1.00 0.00 O ATOM 353 CB ASP A 22 -0.935 4.411 8.656 1.00 0.00 C ATOM 354 CG ASP A 22 -1.933 5.519 8.929 1.00 0.00 C ATOM 355 OD1 ASP A 22 -2.456 6.102 7.955 1.00 0.00 O ATOM 356 OD2 ASP A 22 -2.193 5.805 10.116 1.00 0.00 O ATOM 0 H ASP A 22 -2.735 2.864 7.864 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.959 4.724 6.529 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.109 3.590 9.351 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.073 4.780 8.845 1.00 0.00 H new ATOM 362 N ILE A 23 1.256 3.485 6.481 1.00 0.00 N ATOM 363 CA ILE A 23 2.440 2.685 6.192 1.00 0.00 C ATOM 364 C ILE A 23 3.676 3.323 6.822 1.00 0.00 C ATOM 365 O ILE A 23 3.657 4.497 7.190 1.00 0.00 O ATOM 366 CB ILE A 23 2.661 2.517 4.669 1.00 0.00 C ATOM 367 CG1 ILE A 23 2.912 3.874 4.011 1.00 0.00 C ATOM 368 CG2 ILE A 23 1.461 1.829 4.032 1.00 0.00 C ATOM 369 CD1 ILE A 23 3.333 3.794 2.557 1.00 0.00 C ATOM 0 H ILE A 23 1.363 4.481 6.291 1.00 0.00 H new ATOM 0 HA ILE A 23 2.279 1.696 6.622 1.00 0.00 H new ATOM 0 HB ILE A 23 3.541 1.892 4.514 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.004 4.472 4.082 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.685 4.400 4.572 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.631 1.718 2.961 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.325 0.845 4.482 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.567 2.430 4.197 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.490 4.800 2.168 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.259 3.225 2.477 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.553 3.299 1.979 1.00 0.00 H new ATOM 381 N LYS A 24 4.745 2.549 6.946 1.00 0.00 N ATOM 382 CA LYS A 24 5.981 3.050 7.537 1.00 0.00 C ATOM 383 C LYS A 24 7.112 3.043 6.517 1.00 0.00 C ATOM 384 O LYS A 24 6.961 2.524 5.413 1.00 0.00 O ATOM 385 CB LYS A 24 6.364 2.211 8.757 1.00 0.00 C ATOM 386 CG LYS A 24 5.376 2.331 9.905 1.00 0.00 C ATOM 387 CD LYS A 24 5.763 1.435 11.070 1.00 0.00 C ATOM 388 CE LYS A 24 4.824 1.620 12.252 1.00 0.00 C ATOM 389 NZ LYS A 24 5.117 2.868 13.013 1.00 0.00 N ATOM 0 H LYS A 24 4.783 1.575 6.647 1.00 0.00 H new ATOM 0 HA LYS A 24 5.814 4.079 7.855 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.440 1.165 8.460 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.351 2.516 9.103 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.331 3.367 10.241 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.378 2.065 9.557 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.746 0.393 10.750 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.785 1.657 11.378 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.794 1.647 11.895 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.908 0.762 12.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.453 2.953 13.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.091 2.832 13.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.012 3.690 12.385 1.00 0.00 H new ATOM 403 N LYS A 25 8.239 3.639 6.888 1.00 0.00 N ATOM 404 CA LYS A 25 9.392 3.720 5.998 1.00 0.00 C ATOM 405 C LYS A 25 10.058 2.374 5.762 1.00 0.00 C ATOM 406 O LYS A 25 10.907 2.253 4.879 1.00 0.00 O ATOM 407 CB LYS A 25 10.411 4.726 6.533 1.00 0.00 C ATOM 408 CG LYS A 25 11.000 4.330 7.873 1.00 0.00 C ATOM 409 CD LYS A 25 11.868 5.437 8.446 1.00 0.00 C ATOM 410 CE LYS A 25 11.028 6.526 9.093 1.00 0.00 C ATOM 411 NZ LYS A 25 11.869 7.529 9.803 1.00 0.00 N ATOM 0 H LYS A 25 8.380 4.074 7.800 1.00 0.00 H new ATOM 0 HA LYS A 25 9.015 4.059 5.033 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.217 4.836 5.808 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.933 5.701 6.628 1.00 0.00 H new ATOM 0 HG2 LYS A 25 10.196 4.098 8.571 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.594 3.423 7.757 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.553 5.019 9.183 1.00 0.00 H new ATOM 0 HD3 LYS A 25 12.478 5.870 7.653 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.433 7.027 8.330 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.329 6.075 9.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.258 8.254 10.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.418 7.056 10.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.519 7.978 9.127 1.00 0.00 H new ATOM 425 N ASN A 26 9.683 1.363 6.533 1.00 0.00 N ATOM 426 CA ASN A 26 10.269 0.043 6.364 1.00 0.00 C ATOM 427 C ASN A 26 9.213 -1.052 6.474 1.00 0.00 C ATOM 428 O ASN A 26 9.525 -2.190 6.824 1.00 0.00 O ATOM 429 CB ASN A 26 11.356 -0.187 7.415 1.00 0.00 C ATOM 430 CG ASN A 26 10.809 -0.100 8.829 1.00 0.00 C ATOM 431 OD1 ASN A 26 9.714 0.418 9.051 1.00 0.00 O ATOM 432 ND2 ASN A 26 11.568 -0.607 9.794 1.00 0.00 N ATOM 0 H ASN A 26 8.984 1.430 7.273 1.00 0.00 H new ATOM 0 HA ASN A 26 10.707 -0.002 5.367 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.808 -1.167 7.261 1.00 0.00 H new ATOM 0 HB3 ASN A 26 12.147 0.552 7.286 1.00 0.00 H new ATOM 0 HD21 ASN A 26 11.250 -0.576 10.763 1.00 0.00 H new ATOM 0 HD22 ASN A 26 12.469 -1.027 9.566 1.00 0.00 H new ATOM 439 N GLU A 27 7.966 -0.707 6.181 1.00 0.00 N ATOM 440 CA GLU A 27 6.877 -1.668 6.258 1.00 0.00 C ATOM 441 C GLU A 27 6.504 -2.191 4.872 1.00 0.00 C ATOM 442 O GLU A 27 6.463 -1.435 3.905 1.00 0.00 O ATOM 443 CB GLU A 27 5.662 -1.026 6.924 1.00 0.00 C ATOM 444 CG GLU A 27 4.487 -1.969 7.062 1.00 0.00 C ATOM 445 CD GLU A 27 3.237 -1.293 7.597 1.00 0.00 C ATOM 446 OE1 GLU A 27 3.341 -0.148 8.086 1.00 0.00 O ATOM 447 OE2 GLU A 27 2.155 -1.912 7.530 1.00 0.00 O ATOM 0 H GLU A 27 7.685 0.229 5.889 1.00 0.00 H new ATOM 0 HA GLU A 27 7.210 -2.514 6.858 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.947 -0.664 7.912 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.355 -0.157 6.343 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.266 -2.409 6.089 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.762 -2.788 7.727 1.00 0.00 H new ATOM 455 N ARG A 28 6.237 -3.492 4.783 1.00 0.00 N ATOM 456 CA ARG A 28 5.872 -4.114 3.524 1.00 0.00 C ATOM 457 C ARG A 28 4.366 -4.288 3.410 1.00 0.00 C ATOM 458 O ARG A 28 3.739 -4.940 4.245 1.00 0.00 O ATOM 459 CB ARG A 28 6.562 -5.466 3.391 1.00 0.00 C ATOM 460 CG ARG A 28 6.148 -6.472 4.449 1.00 0.00 C ATOM 461 CD ARG A 28 7.044 -7.698 4.433 1.00 0.00 C ATOM 462 NE ARG A 28 6.703 -8.624 5.507 1.00 0.00 N ATOM 463 CZ ARG A 28 7.453 -9.663 5.867 1.00 0.00 C ATOM 464 NH1 ARG A 28 8.593 -9.927 5.236 1.00 0.00 N ATOM 465 NH2 ARG A 28 7.058 -10.442 6.863 1.00 0.00 N ATOM 0 H ARG A 28 6.268 -4.134 5.575 1.00 0.00 H new ATOM 0 HA ARG A 28 6.199 -3.458 2.717 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.345 -5.879 2.406 1.00 0.00 H new ATOM 0 HB3 ARG A 28 7.641 -5.320 3.445 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.188 -6.004 5.433 1.00 0.00 H new ATOM 0 HG3 ARG A 28 5.114 -6.774 4.281 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.952 -8.204 3.472 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.085 -7.390 4.533 1.00 0.00 H new ATOM 0 HE ARG A 28 5.833 -8.465 6.015 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.901 -9.331 4.468 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.160 -10.726 5.520 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.184 -10.244 7.349 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.628 -11.240 7.144 1.00 0.00 H new ATOM 479 N LEU A 29 3.788 -3.691 2.374 1.00 0.00 N ATOM 480 CA LEU A 29 2.352 -3.769 2.151 1.00 0.00 C ATOM 481 C LEU A 29 2.050 -4.524 0.856 1.00 0.00 C ATOM 482 O LEU A 29 2.874 -4.557 -0.058 1.00 0.00 O ATOM 483 CB LEU A 29 1.746 -2.365 2.061 1.00 0.00 C ATOM 484 CG LEU A 29 1.743 -1.513 3.337 1.00 0.00 C ATOM 485 CD1 LEU A 29 0.572 -1.898 4.222 1.00 0.00 C ATOM 486 CD2 LEU A 29 3.041 -1.640 4.104 1.00 0.00 C ATOM 0 H LEU A 29 4.294 -3.147 1.675 1.00 0.00 H new ATOM 0 HA LEU A 29 1.911 -4.302 2.993 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.285 -1.815 1.290 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.715 -2.464 1.720 1.00 0.00 H new ATOM 0 HG LEU A 29 1.640 -0.471 3.035 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.581 -1.286 5.124 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.361 -1.735 3.682 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.653 -2.950 4.496 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.996 -1.021 5.000 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.195 -2.681 4.389 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.869 -1.310 3.476 1.00 0.00 H new ATOM 498 N TRP A 30 0.867 -5.131 0.781 1.00 0.00 N ATOM 499 CA TRP A 30 0.469 -5.884 -0.407 1.00 0.00 C ATOM 500 C TRP A 30 -0.499 -5.084 -1.280 1.00 0.00 C ATOM 501 O TRP A 30 -1.634 -4.822 -0.882 1.00 0.00 O ATOM 502 CB TRP A 30 -0.168 -7.211 0.005 1.00 0.00 C ATOM 503 CG TRP A 30 0.764 -8.096 0.773 1.00 0.00 C ATOM 504 CD1 TRP A 30 1.985 -8.547 0.360 1.00 0.00 C ATOM 505 CD2 TRP A 30 0.560 -8.626 2.085 1.00 0.00 C ATOM 506 NE1 TRP A 30 2.556 -9.342 1.328 1.00 0.00 N ATOM 507 CE2 TRP A 30 1.710 -9.409 2.400 1.00 0.00 C ATOM 508 CE3 TRP A 30 -0.485 -8.527 3.044 1.00 0.00 C ATOM 509 CZ2 TRP A 30 1.846 -10.088 3.631 1.00 0.00 C ATOM 510 CZ3 TRP A 30 -0.349 -9.200 4.270 1.00 0.00 C ATOM 511 CH2 TRP A 30 0.812 -9.973 4.553 1.00 0.00 C ATOM 0 H TRP A 30 0.170 -5.116 1.525 1.00 0.00 H new ATOM 0 HA TRP A 30 1.365 -6.080 -0.996 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -1.051 -7.010 0.611 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -0.507 -7.737 -0.887 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.439 -8.313 -0.592 1.00 0.00 H new ATOM 0 HE1 TRP A 30 3.462 -9.805 1.257 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -1.369 -7.944 2.834 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 2.725 -10.677 3.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.135 -9.130 5.007 1.00 0.00 H new ATOM 0 HH2 TRP A 30 0.891 -10.480 5.503 1.00 0.00 H new ATOM 522 N LEU A 31 -0.040 -4.691 -2.471 1.00 0.00 N ATOM 523 CA LEU A 31 -0.865 -3.912 -3.397 1.00 0.00 C ATOM 524 C LEU A 31 -1.870 -4.797 -4.129 1.00 0.00 C ATOM 525 O LEU A 31 -1.582 -5.951 -4.449 1.00 0.00 O ATOM 526 CB LEU A 31 0.012 -3.175 -4.417 1.00 0.00 C ATOM 527 CG LEU A 31 1.025 -2.198 -3.827 1.00 0.00 C ATOM 528 CD1 LEU A 31 2.064 -1.813 -4.871 1.00 0.00 C ATOM 529 CD2 LEU A 31 0.318 -0.963 -3.301 1.00 0.00 C ATOM 0 H LEU A 31 0.897 -4.899 -2.816 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.416 -3.182 -2.804 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.550 -3.915 -5.010 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.637 -2.629 -5.101 1.00 0.00 H new ATOM 0 HG LEU A 31 1.536 -2.686 -2.997 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.779 -1.116 -4.433 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.589 -2.707 -5.209 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.569 -1.341 -5.720 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.052 -0.274 -2.883 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.215 -0.474 -4.116 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.391 -1.252 -2.525 1.00 0.00 H new ATOM 541 N LEU A 32 -3.051 -4.244 -4.391 1.00 0.00 N ATOM 542 CA LEU A 32 -4.106 -4.974 -5.087 1.00 0.00 C ATOM 543 C LEU A 32 -4.352 -4.400 -6.481 1.00 0.00 C ATOM 544 O LEU A 32 -4.805 -5.109 -7.380 1.00 0.00 O ATOM 545 CB LEU A 32 -5.405 -4.928 -4.281 1.00 0.00 C ATOM 546 CG LEU A 32 -5.309 -5.469 -2.855 1.00 0.00 C ATOM 547 CD1 LEU A 32 -4.905 -4.362 -1.900 1.00 0.00 C ATOM 548 CD2 LEU A 32 -6.632 -6.093 -2.429 1.00 0.00 C ATOM 0 H LEU A 32 -3.302 -3.290 -4.131 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.778 -6.008 -5.191 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.750 -3.895 -4.237 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.166 -5.496 -4.817 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.544 -6.245 -2.827 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.840 -4.761 -0.888 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.935 -3.963 -2.196 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.649 -3.566 -1.930 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.544 -6.473 -1.411 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.419 -5.340 -2.469 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -6.881 -6.914 -3.102 1.00 0.00 H new ATOM 560 N ASP A 33 -4.063 -3.113 -6.657 1.00 0.00 N ATOM 561 CA ASP A 33 -4.268 -2.454 -7.942 1.00 0.00 C ATOM 562 C ASP A 33 -3.390 -1.212 -8.067 1.00 0.00 C ATOM 563 O ASP A 33 -3.542 -0.253 -7.311 1.00 0.00 O ATOM 564 CB ASP A 33 -5.740 -2.073 -8.109 1.00 0.00 C ATOM 565 CG ASP A 33 -6.604 -3.257 -8.495 1.00 0.00 C ATOM 566 OD1 ASP A 33 -6.123 -4.118 -9.262 1.00 0.00 O ATOM 567 OD2 ASP A 33 -7.762 -3.325 -8.030 1.00 0.00 O ATOM 0 H ASP A 33 -3.687 -2.508 -5.927 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.986 -3.152 -8.730 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -6.110 -1.646 -7.177 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.828 -1.299 -8.871 1.00 0.00 H new ATOM 573 N ASP A 34 -2.464 -1.241 -9.022 1.00 0.00 N ATOM 574 CA ASP A 34 -1.552 -0.122 -9.241 1.00 0.00 C ATOM 575 C ASP A 34 -1.889 0.664 -10.514 1.00 0.00 C ATOM 576 O ASP A 34 -1.164 1.589 -10.882 1.00 0.00 O ATOM 577 CB ASP A 34 -0.116 -0.638 -9.328 1.00 0.00 C ATOM 578 CG ASP A 34 0.071 -1.629 -10.460 1.00 0.00 C ATOM 579 OD1 ASP A 34 1.229 -1.839 -10.879 1.00 0.00 O ATOM 580 OD2 ASP A 34 -0.940 -2.193 -10.931 1.00 0.00 O ATOM 0 H ASP A 34 -2.325 -2.027 -9.657 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.661 0.557 -8.395 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.562 0.204 -9.469 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.155 -1.112 -8.385 1.00 0.00 H new ATOM 586 N SER A 35 -2.979 0.299 -11.188 1.00 0.00 N ATOM 587 CA SER A 35 -3.379 0.983 -12.414 1.00 0.00 C ATOM 588 C SER A 35 -3.853 2.405 -12.130 1.00 0.00 C ATOM 589 O SER A 35 -3.613 3.320 -12.918 1.00 0.00 O ATOM 590 CB SER A 35 -4.492 0.198 -13.114 1.00 0.00 C ATOM 591 OG SER A 35 -4.896 0.841 -14.310 1.00 0.00 O ATOM 0 H SER A 35 -3.597 -0.462 -10.907 1.00 0.00 H new ATOM 0 HA SER A 35 -2.506 1.039 -13.064 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.144 -0.810 -13.339 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.347 0.098 -12.445 1.00 0.00 H new ATOM 0 HG SER A 35 -5.606 0.319 -14.738 1.00 0.00 H new ATOM 597 N LYS A 36 -4.534 2.579 -11.006 1.00 0.00 N ATOM 598 CA LYS A 36 -5.058 3.883 -10.615 1.00 0.00 C ATOM 599 C LYS A 36 -3.997 4.743 -9.953 1.00 0.00 C ATOM 600 O LYS A 36 -3.007 4.237 -9.424 1.00 0.00 O ATOM 601 CB LYS A 36 -6.227 3.703 -9.654 1.00 0.00 C ATOM 602 CG LYS A 36 -7.528 3.327 -10.341 1.00 0.00 C ATOM 603 CD LYS A 36 -8.067 4.478 -11.175 1.00 0.00 C ATOM 604 CE LYS A 36 -9.414 4.134 -11.796 1.00 0.00 C ATOM 605 NZ LYS A 36 -9.294 3.085 -12.849 1.00 0.00 N ATOM 0 H LYS A 36 -4.738 1.830 -10.345 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.389 4.389 -11.522 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.973 2.931 -8.928 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.374 4.628 -9.097 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.367 2.458 -10.979 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.267 3.041 -9.593 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.169 5.365 -10.550 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.354 4.723 -11.962 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.094 3.789 -11.017 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.854 5.033 -12.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.226 2.918 -13.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.626 3.402 -13.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.947 2.203 -12.422 1.00 0.00 H new ATOM 619 N THR A 37 -4.234 6.053 -9.955 1.00 0.00 N ATOM 620 CA THR A 37 -3.323 6.994 -9.321 1.00 0.00 C ATOM 621 C THR A 37 -3.207 6.658 -7.839 1.00 0.00 C ATOM 622 O THR A 37 -2.134 6.756 -7.242 1.00 0.00 O ATOM 623 CB THR A 37 -3.832 8.422 -9.505 1.00 0.00 C ATOM 624 OG1 THR A 37 -3.965 8.732 -10.881 1.00 0.00 O ATOM 625 CG2 THR A 37 -2.930 9.465 -8.887 1.00 0.00 C ATOM 0 H THR A 37 -5.050 6.484 -10.389 1.00 0.00 H new ATOM 0 HA THR A 37 -2.339 6.918 -9.785 1.00 0.00 H new ATOM 0 HB THR A 37 -4.795 8.452 -8.996 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.294 9.650 -10.979 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.351 10.456 -9.055 1.00 0.00 H new ATOM 0 HG22 THR A 37 -2.845 9.284 -7.816 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.942 9.409 -9.344 1.00 0.00 H new ATOM 633 N TRP A 38 -4.326 6.216 -7.270 1.00 0.00 N ATOM 634 CA TRP A 38 -4.373 5.805 -5.875 1.00 0.00 C ATOM 635 C TRP A 38 -4.300 4.286 -5.825 1.00 0.00 C ATOM 636 O TRP A 38 -5.078 3.601 -6.489 1.00 0.00 O ATOM 637 CB TRP A 38 -5.649 6.305 -5.184 1.00 0.00 C ATOM 638 CG TRP A 38 -5.797 7.801 -5.171 1.00 0.00 C ATOM 639 CD1 TRP A 38 -5.387 8.690 -6.131 1.00 0.00 C ATOM 640 CD2 TRP A 38 -6.404 8.581 -4.135 1.00 0.00 C ATOM 641 NE1 TRP A 38 -5.696 9.976 -5.754 1.00 0.00 N ATOM 642 CE2 TRP A 38 -6.320 9.946 -4.537 1.00 0.00 C ATOM 643 CE3 TRP A 38 -7.015 8.267 -2.890 1.00 0.00 C ATOM 644 CZ2 TRP A 38 -6.826 10.997 -3.739 1.00 0.00 C ATOM 645 CZ3 TRP A 38 -7.518 9.311 -2.097 1.00 0.00 C ATOM 646 CH2 TRP A 38 -7.421 10.664 -2.525 1.00 0.00 C ATOM 0 H TRP A 38 -5.217 6.134 -7.760 1.00 0.00 H new ATOM 0 HA TRP A 38 -3.530 6.243 -5.341 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -6.514 5.870 -5.684 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -5.659 5.941 -4.157 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -4.892 8.419 -7.052 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -5.493 10.817 -6.295 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -7.091 7.242 -2.559 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -6.753 12.025 -4.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -7.985 9.084 -1.150 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -7.816 11.448 -1.896 1.00 0.00 H new ATOM 657 N TRP A 39 -3.342 3.759 -5.079 1.00 0.00 N ATOM 658 CA TRP A 39 -3.157 2.316 -5.002 1.00 0.00 C ATOM 659 C TRP A 39 -3.862 1.691 -3.812 1.00 0.00 C ATOM 660 O TRP A 39 -3.812 2.210 -2.696 1.00 0.00 O ATOM 661 CB TRP A 39 -1.666 1.990 -4.924 1.00 0.00 C ATOM 662 CG TRP A 39 -0.930 2.199 -6.209 1.00 0.00 C ATOM 663 CD1 TRP A 39 -1.399 2.807 -7.344 1.00 0.00 C ATOM 664 CD2 TRP A 39 0.410 1.797 -6.489 1.00 0.00 C ATOM 665 NE1 TRP A 39 -0.430 2.806 -8.319 1.00 0.00 N ATOM 666 CE2 TRP A 39 0.696 2.194 -7.828 1.00 0.00 C ATOM 667 CE3 TRP A 39 1.416 1.133 -5.738 1.00 0.00 C ATOM 668 CZ2 TRP A 39 1.951 1.946 -8.433 1.00 0.00 C ATOM 669 CZ3 TRP A 39 2.662 0.884 -6.333 1.00 0.00 C ATOM 670 CH2 TRP A 39 2.921 1.290 -7.673 1.00 0.00 C ATOM 0 H TRP A 39 -2.684 4.303 -4.521 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.600 1.895 -5.904 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -1.209 2.608 -4.151 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -1.547 0.952 -4.614 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -2.388 3.227 -7.456 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -0.531 3.197 -9.256 1.00 0.00 H new ATOM 0 HE3 TRP A 39 1.224 0.823 -4.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 2.152 2.254 -9.449 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 3.432 0.379 -5.769 1.00 0.00 H new ATOM 0 HH2 TRP A 39 3.887 1.086 -8.110 1.00 0.00 H new ATOM 681 N ARG A 40 -4.480 0.538 -4.054 1.00 0.00 N ATOM 682 CA ARG A 40 -5.152 -0.203 -3.002 1.00 0.00 C ATOM 683 C ARG A 40 -4.160 -1.191 -2.411 1.00 0.00 C ATOM 684 O ARG A 40 -3.386 -1.806 -3.144 1.00 0.00 O ATOM 685 CB ARG A 40 -6.384 -0.937 -3.539 1.00 0.00 C ATOM 686 CG ARG A 40 -7.341 -1.385 -2.445 1.00 0.00 C ATOM 687 CD ARG A 40 -8.529 -2.152 -3.005 1.00 0.00 C ATOM 688 NE ARG A 40 -9.366 -2.703 -1.939 1.00 0.00 N ATOM 689 CZ ARG A 40 -10.402 -3.517 -2.144 1.00 0.00 C ATOM 690 NH1 ARG A 40 -10.745 -3.877 -3.376 1.00 0.00 N ATOM 691 NH2 ARG A 40 -11.095 -3.972 -1.110 1.00 0.00 N ATOM 0 H ARG A 40 -4.527 0.099 -4.974 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.500 0.489 -2.235 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.915 -0.283 -4.231 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.060 -1.808 -4.108 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.808 -2.013 -1.732 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.698 -0.513 -1.897 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -9.127 -1.491 -3.632 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.173 -2.961 -3.643 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.143 -2.448 -0.977 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -10.214 -3.530 -4.175 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -11.539 -4.500 -3.523 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.835 -3.699 -0.162 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.888 -4.595 -1.262 1.00 0.00 H new ATOM 705 N VAL A 41 -4.148 -1.318 -1.092 1.00 0.00 N ATOM 706 CA VAL A 41 -3.203 -2.211 -0.443 1.00 0.00 C ATOM 707 C VAL A 41 -3.835 -2.966 0.731 1.00 0.00 C ATOM 708 O VAL A 41 -4.875 -2.566 1.253 1.00 0.00 O ATOM 709 CB VAL A 41 -1.944 -1.412 -0.001 1.00 0.00 C ATOM 710 CG1 VAL A 41 -2.071 -0.822 1.404 1.00 0.00 C ATOM 711 CG2 VAL A 41 -0.708 -2.278 -0.119 1.00 0.00 C ATOM 0 H VAL A 41 -4.774 -0.821 -0.458 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.900 -2.970 -1.164 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.852 -0.562 -0.677 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.161 -0.277 1.653 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.922 -0.142 1.437 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.221 -1.626 2.124 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.167 -1.708 0.193 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.816 -3.155 0.519 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.584 -2.596 -1.154 1.00 0.00 H new ATOM 721 N ARG A 42 -3.193 -4.058 1.135 1.00 0.00 N ATOM 722 CA ARG A 42 -3.682 -4.873 2.237 1.00 0.00 C ATOM 723 C ARG A 42 -2.620 -5.008 3.323 1.00 0.00 C ATOM 724 O ARG A 42 -1.426 -5.090 3.031 1.00 0.00 O ATOM 725 CB ARG A 42 -4.084 -6.257 1.725 1.00 0.00 C ATOM 726 CG ARG A 42 -4.601 -7.182 2.813 1.00 0.00 C ATOM 727 CD ARG A 42 -5.080 -8.504 2.239 1.00 0.00 C ATOM 728 NE ARG A 42 -3.974 -9.324 1.746 1.00 0.00 N ATOM 729 CZ ARG A 42 -4.090 -10.612 1.417 1.00 0.00 C ATOM 730 NH1 ARG A 42 -5.258 -11.236 1.531 1.00 0.00 N ATOM 731 NH2 ARG A 42 -3.033 -11.279 0.974 1.00 0.00 N ATOM 0 H ARG A 42 -2.329 -4.398 0.712 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.554 -4.382 2.668 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -4.853 -6.143 0.961 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.223 -6.721 1.244 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.811 -7.365 3.542 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.420 -6.697 3.345 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -5.625 -9.055 3.005 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -5.780 -8.313 1.425 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.059 -8.885 1.648 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.075 -10.730 1.872 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -5.337 -12.221 1.277 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -2.133 -10.807 0.885 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -3.120 -12.264 0.722 1.00 0.00 H new ATOM 745 N ASN A 43 -3.063 -5.028 4.575 1.00 0.00 N ATOM 746 CA ASN A 43 -2.145 -5.150 5.707 1.00 0.00 C ATOM 747 C ASN A 43 -2.297 -6.500 6.406 1.00 0.00 C ATOM 748 O ASN A 43 -3.296 -7.197 6.228 1.00 0.00 O ATOM 749 CB ASN A 43 -2.383 -4.015 6.709 1.00 0.00 C ATOM 750 CG ASN A 43 -1.293 -3.931 7.760 1.00 0.00 C ATOM 751 OD1 ASN A 43 -0.190 -4.441 7.569 1.00 0.00 O ATOM 752 ND2 ASN A 43 -1.597 -3.284 8.880 1.00 0.00 N ATOM 0 H ASN A 43 -4.047 -4.962 4.834 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.129 -5.081 5.319 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.440 -3.068 6.173 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.345 -4.163 7.199 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.903 -3.196 9.622 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.524 -2.876 8.997 1.00 0.00 H new ATOM 759 N ALA A 44 -1.292 -6.859 7.207 1.00 0.00 N ATOM 760 CA ALA A 44 -1.301 -8.122 7.943 1.00 0.00 C ATOM 761 C ALA A 44 -2.536 -8.247 8.840 1.00 0.00 C ATOM 762 O ALA A 44 -2.909 -9.350 9.240 1.00 0.00 O ATOM 763 CB ALA A 44 -0.027 -8.257 8.767 1.00 0.00 C ATOM 0 H ALA A 44 -0.460 -6.290 7.362 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.343 -8.932 7.215 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.044 -9.201 9.311 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.839 -8.235 8.105 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.037 -7.431 9.475 1.00 0.00 H new ATOM 769 N ALA A 45 -3.169 -7.115 9.149 1.00 0.00 N ATOM 770 CA ALA A 45 -4.359 -7.106 9.991 1.00 0.00 C ATOM 771 C ALA A 45 -5.624 -7.458 9.201 1.00 0.00 C ATOM 772 O ALA A 45 -6.732 -7.379 9.735 1.00 0.00 O ATOM 773 CB ALA A 45 -4.514 -5.745 10.652 1.00 0.00 C ATOM 0 H ALA A 45 -2.875 -6.193 8.827 1.00 0.00 H new ATOM 0 HA ALA A 45 -4.230 -7.872 10.756 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -5.405 -5.745 11.280 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -3.638 -5.537 11.266 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -4.611 -4.977 9.885 1.00 0.00 H new ATOM 779 N ASN A 46 -5.467 -7.837 7.927 1.00 0.00 N ATOM 780 CA ASN A 46 -6.602 -8.185 7.078 1.00 0.00 C ATOM 781 C ASN A 46 -7.430 -6.949 6.739 1.00 0.00 C ATOM 782 O ASN A 46 -8.617 -7.051 6.432 1.00 0.00 O ATOM 783 CB ASN A 46 -7.486 -9.241 7.749 1.00 0.00 C ATOM 784 CG ASN A 46 -8.307 -10.025 6.745 1.00 0.00 C ATOM 785 OD1 ASN A 46 -8.115 -9.899 5.536 1.00 0.00 O ATOM 786 ND2 ASN A 46 -9.228 -10.843 7.242 1.00 0.00 N ATOM 0 H ASN A 46 -4.561 -7.909 7.465 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.205 -8.602 6.152 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.860 -9.928 8.318 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.153 -8.754 8.460 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.810 -11.398 6.614 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.353 -10.917 8.252 1.00 0.00 H new ATOM 793 N ARG A 47 -6.792 -5.780 6.784 1.00 0.00 N ATOM 794 CA ARG A 47 -7.463 -4.527 6.468 1.00 0.00 C ATOM 795 C ARG A 47 -6.922 -3.960 5.163 1.00 0.00 C ATOM 796 O ARG A 47 -5.710 -3.840 4.988 1.00 0.00 O ATOM 797 CB ARG A 47 -7.272 -3.519 7.602 1.00 0.00 C ATOM 798 CG ARG A 47 -7.953 -2.184 7.348 1.00 0.00 C ATOM 799 CD ARG A 47 -7.734 -1.219 8.502 1.00 0.00 C ATOM 800 NE ARG A 47 -8.442 0.045 8.301 1.00 0.00 N ATOM 801 CZ ARG A 47 -8.738 0.898 9.282 1.00 0.00 C ATOM 802 NH1 ARG A 47 -8.388 0.632 10.538 1.00 0.00 N ATOM 803 NH2 ARG A 47 -9.385 2.022 9.008 1.00 0.00 N ATOM 0 H ARG A 47 -5.809 -5.678 7.037 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.529 -4.721 6.353 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -7.661 -3.946 8.526 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -6.206 -3.351 7.752 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -7.566 -1.746 6.428 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -9.022 -2.341 7.202 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -8.072 -1.681 9.430 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.668 -1.023 8.614 1.00 0.00 H new ATOM 0 HE ARG A 47 -8.727 0.289 7.352 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.889 -0.230 10.757 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.619 1.290 11.282 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -9.656 2.233 8.048 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -9.612 2.675 9.758 1.00 0.00 H new ATOM 817 N THR A 48 -7.818 -3.624 4.244 1.00 0.00 N ATOM 818 CA THR A 48 -7.411 -3.082 2.953 1.00 0.00 C ATOM 819 C THR A 48 -7.925 -1.656 2.767 1.00 0.00 C ATOM 820 O THR A 48 -8.906 -1.251 3.390 1.00 0.00 O ATOM 821 CB THR A 48 -7.933 -3.972 1.822 1.00 0.00 C ATOM 822 OG1 THR A 48 -9.347 -4.048 1.855 1.00 0.00 O ATOM 823 CG2 THR A 48 -7.399 -5.386 1.877 1.00 0.00 C ATOM 0 H THR A 48 -8.826 -3.716 4.367 1.00 0.00 H new ATOM 0 HA THR A 48 -6.322 -3.060 2.925 1.00 0.00 H new ATOM 0 HB THR A 48 -7.583 -3.503 0.903 1.00 0.00 H new ATOM 0 HG1 THR A 48 -9.652 -4.739 1.231 1.00 0.00 H new ATOM 0 HG21 THR A 48 -7.809 -5.962 1.047 1.00 0.00 H new ATOM 0 HG22 THR A 48 -6.312 -5.367 1.804 1.00 0.00 H new ATOM 0 HG23 THR A 48 -7.691 -5.849 2.820 1.00 0.00 H new ATOM 831 N GLY A 49 -7.256 -0.901 1.899 1.00 0.00 N ATOM 832 CA GLY A 49 -7.656 0.469 1.635 1.00 0.00 C ATOM 833 C GLY A 49 -6.890 1.073 0.474 1.00 0.00 C ATOM 834 O GLY A 49 -6.023 0.418 -0.102 1.00 0.00 O ATOM 0 H GLY A 49 -6.441 -1.216 1.373 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.724 0.499 1.419 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.494 1.072 2.528 1.00 0.00 H new ATOM 838 N TYR A 50 -7.205 2.320 0.127 1.00 0.00 N ATOM 839 CA TYR A 50 -6.528 2.998 -0.977 1.00 0.00 C ATOM 840 C TYR A 50 -5.572 4.063 -0.462 1.00 0.00 C ATOM 841 O TYR A 50 -5.995 5.082 0.085 1.00 0.00 O ATOM 842 CB TYR A 50 -7.543 3.638 -1.927 1.00 0.00 C ATOM 843 CG TYR A 50 -8.435 2.643 -2.631 1.00 0.00 C ATOM 844 CD1 TYR A 50 -9.660 2.238 -2.056 1.00 0.00 C ATOM 845 CD2 TYR A 50 -8.069 2.098 -3.882 1.00 0.00 C ATOM 846 CE1 TYR A 50 -10.496 1.315 -2.708 1.00 0.00 C ATOM 847 CE2 TYR A 50 -8.900 1.177 -4.542 1.00 0.00 C ATOM 848 CZ TYR A 50 -10.112 0.789 -3.951 1.00 0.00 C ATOM 849 OH TYR A 50 -10.930 -0.112 -4.594 1.00 0.00 O ATOM 0 H TYR A 50 -7.921 2.879 0.592 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.956 2.246 -1.521 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.165 4.333 -1.363 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -7.007 4.223 -2.674 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.959 2.644 -1.101 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -7.136 2.394 -4.338 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -11.428 1.012 -2.255 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -8.608 0.770 -5.499 1.00 0.00 H new ATOM 0 HH TYR A 50 -10.520 -0.378 -5.443 1.00 0.00 H new ATOM 859 N VAL A 51 -4.281 3.826 -0.652 1.00 0.00 N ATOM 860 CA VAL A 51 -3.262 4.769 -0.219 1.00 0.00 C ATOM 861 C VAL A 51 -2.364 5.164 -1.386 1.00 0.00 C ATOM 862 O VAL A 51 -1.592 4.338 -1.874 1.00 0.00 O ATOM 863 CB VAL A 51 -2.364 4.177 0.885 1.00 0.00 C ATOM 864 CG1 VAL A 51 -1.438 5.243 1.452 1.00 0.00 C ATOM 865 CG2 VAL A 51 -3.204 3.560 1.985 1.00 0.00 C ATOM 0 H VAL A 51 -3.916 2.988 -1.104 1.00 0.00 H new ATOM 0 HA VAL A 51 -3.791 5.638 0.171 1.00 0.00 H new ATOM 0 HB VAL A 51 -1.752 3.392 0.442 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.812 4.805 2.230 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -0.806 5.636 0.656 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -2.032 6.052 1.877 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.551 3.148 2.754 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -3.845 4.324 2.425 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -3.821 2.764 1.568 1.00 0.00 H new ATOM 875 N PRO A 52 -2.414 6.428 -1.850 1.00 0.00 N ATOM 876 CA PRO A 52 -1.564 6.899 -2.953 1.00 0.00 C ATOM 877 C PRO A 52 -0.099 7.075 -2.539 1.00 0.00 C ATOM 878 O PRO A 52 0.570 8.002 -2.996 1.00 0.00 O ATOM 879 CB PRO A 52 -2.164 8.268 -3.323 1.00 0.00 C ATOM 880 CG PRO A 52 -3.436 8.376 -2.552 1.00 0.00 C ATOM 881 CD PRO A 52 -3.279 7.500 -1.349 1.00 0.00 C ATOM 0 HA PRO A 52 -1.551 6.181 -3.773 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.481 9.077 -3.065 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.349 8.337 -4.395 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -3.625 9.408 -2.258 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -4.285 8.056 -3.157 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -2.823 8.033 -0.515 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.237 7.118 -0.997 1.00 0.00 H new ATOM 889 N SER A 53 0.401 6.192 -1.677 1.00 0.00 N ATOM 890 CA SER A 53 1.767 6.271 -1.219 1.00 0.00 C ATOM 891 C SER A 53 2.736 6.041 -2.364 1.00 0.00 C ATOM 892 O SER A 53 3.040 4.904 -2.705 1.00 0.00 O ATOM 893 CB SER A 53 2.013 5.230 -0.122 1.00 0.00 C ATOM 894 OG SER A 53 1.698 3.926 -0.583 1.00 0.00 O ATOM 0 H SER A 53 -0.130 5.414 -1.286 1.00 0.00 H new ATOM 0 HA SER A 53 1.934 7.271 -0.817 1.00 0.00 H new ATOM 0 HB2 SER A 53 3.056 5.267 0.193 1.00 0.00 H new ATOM 0 HB3 SER A 53 1.407 5.467 0.753 1.00 0.00 H new ATOM 0 HG SER A 53 2.039 3.810 -1.494 1.00 0.00 H new ATOM 900 N ASN A 54 3.244 7.119 -2.934 1.00 0.00 N ATOM 901 CA ASN A 54 4.222 7.004 -4.008 1.00 0.00 C ATOM 902 C ASN A 54 5.618 6.741 -3.424 1.00 0.00 C ATOM 903 O ASN A 54 6.584 6.548 -4.163 1.00 0.00 O ATOM 904 CB ASN A 54 4.240 8.276 -4.852 1.00 0.00 C ATOM 905 CG ASN A 54 5.066 8.116 -6.114 1.00 0.00 C ATOM 906 OD1 ASN A 54 5.347 6.998 -6.547 1.00 0.00 O ATOM 907 ND2 ASN A 54 5.459 9.234 -6.710 1.00 0.00 N ATOM 0 H ASN A 54 3.001 8.076 -2.677 1.00 0.00 H new ATOM 0 HA ASN A 54 3.940 6.166 -4.646 1.00 0.00 H new ATOM 0 HB2 ASN A 54 3.219 8.546 -5.120 1.00 0.00 H new ATOM 0 HB3 ASN A 54 4.642 9.098 -4.259 1.00 0.00 H new ATOM 0 HD21 ASN A 54 6.017 9.188 -7.562 1.00 0.00 H new ATOM 0 HD22 ASN A 54 5.203 10.139 -6.316 1.00 0.00 H new ATOM 914 N TYR A 55 5.712 6.741 -2.088 1.00 0.00 N ATOM 915 CA TYR A 55 6.962 6.513 -1.388 1.00 0.00 C ATOM 916 C TYR A 55 7.364 5.034 -1.371 1.00 0.00 C ATOM 917 O TYR A 55 8.414 4.683 -0.832 1.00 0.00 O ATOM 918 CB TYR A 55 6.830 7.025 0.041 1.00 0.00 C ATOM 919 CG TYR A 55 6.799 8.534 0.145 1.00 0.00 C ATOM 920 CD1 TYR A 55 7.989 9.281 0.294 1.00 0.00 C ATOM 921 CD2 TYR A 55 5.573 9.234 0.092 1.00 0.00 C ATOM 922 CE1 TYR A 55 7.959 10.684 0.386 1.00 0.00 C ATOM 923 CE2 TYR A 55 5.532 10.636 0.185 1.00 0.00 C ATOM 924 CZ TYR A 55 6.727 11.356 0.331 1.00 0.00 C ATOM 925 OH TYR A 55 6.692 12.731 0.420 1.00 0.00 O ATOM 0 H TYR A 55 4.916 6.900 -1.470 1.00 0.00 H new ATOM 0 HA TYR A 55 7.746 7.052 -1.921 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.918 6.620 0.480 1.00 0.00 H new ATOM 0 HB3 TYR A 55 7.664 6.646 0.632 1.00 0.00 H new ATOM 0 HD1 TYR A 55 8.937 8.766 0.338 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.651 8.682 -0.022 1.00 0.00 H new ATOM 0 HE1 TYR A 55 8.877 11.241 0.498 1.00 0.00 H new ATOM 0 HE2 TYR A 55 4.586 11.156 0.144 1.00 0.00 H new ATOM 0 HH TYR A 55 5.763 13.039 0.364 1.00 0.00 H new ATOM 935 N VAL A 56 6.534 4.165 -1.948 1.00 0.00 N ATOM 936 CA VAL A 56 6.834 2.737 -1.972 1.00 0.00 C ATOM 937 C VAL A 56 7.136 2.270 -3.390 1.00 0.00 C ATOM 938 O VAL A 56 6.515 2.721 -4.354 1.00 0.00 O ATOM 939 CB VAL A 56 5.659 1.916 -1.392 1.00 0.00 C ATOM 940 CG1 VAL A 56 4.386 2.189 -2.165 1.00 0.00 C ATOM 941 CG2 VAL A 56 5.965 0.424 -1.370 1.00 0.00 C ATOM 0 H VAL A 56 5.657 4.423 -2.401 1.00 0.00 H new ATOM 0 HA VAL A 56 7.716 2.575 -1.352 1.00 0.00 H new ATOM 0 HB VAL A 56 5.517 2.234 -0.359 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.571 1.602 -1.742 1.00 0.00 H new ATOM 0 HG12 VAL A 56 4.142 3.249 -2.101 1.00 0.00 H new ATOM 0 HG13 VAL A 56 4.528 1.912 -3.210 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.114 -0.116 -0.955 1.00 0.00 H new ATOM 0 HG22 VAL A 56 6.155 0.077 -2.385 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.845 0.242 -0.753 1.00 0.00 H new ATOM 951 N GLU A 57 8.099 1.365 -3.505 1.00 0.00 N ATOM 952 CA GLU A 57 8.502 0.830 -4.795 1.00 0.00 C ATOM 953 C GLU A 57 8.443 -0.695 -4.798 1.00 0.00 C ATOM 954 O GLU A 57 8.714 -1.341 -3.785 1.00 0.00 O ATOM 955 CB GLU A 57 9.916 1.299 -5.137 1.00 0.00 C ATOM 956 CG GLU A 57 10.412 0.798 -6.482 1.00 0.00 C ATOM 957 CD GLU A 57 11.788 1.327 -6.837 1.00 0.00 C ATOM 958 OE1 GLU A 57 12.261 2.266 -6.161 1.00 0.00 O ATOM 959 OE2 GLU A 57 12.394 0.802 -7.795 1.00 0.00 O ATOM 0 H GLU A 57 8.618 0.985 -2.713 1.00 0.00 H new ATOM 0 HA GLU A 57 7.808 1.200 -5.549 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.940 2.389 -5.133 1.00 0.00 H new ATOM 0 HB3 GLU A 57 10.600 0.962 -4.358 1.00 0.00 H new ATOM 0 HG2 GLU A 57 10.439 -0.292 -6.471 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.704 1.092 -7.257 1.00 0.00 H new ATOM 967 N ARG A 58 8.083 -1.261 -5.946 1.00 0.00 N ATOM 968 CA ARG A 58 7.983 -2.709 -6.094 1.00 0.00 C ATOM 969 C ARG A 58 9.364 -3.360 -6.045 1.00 0.00 C ATOM 970 O ARG A 58 10.304 -2.882 -6.679 1.00 0.00 O ATOM 971 CB ARG A 58 7.312 -3.058 -7.426 1.00 0.00 C ATOM 972 CG ARG A 58 5.835 -2.705 -7.496 1.00 0.00 C ATOM 973 CD ARG A 58 5.226 -3.113 -8.826 1.00 0.00 C ATOM 974 NE ARG A 58 5.096 -4.566 -8.951 1.00 0.00 N ATOM 975 CZ ARG A 58 4.407 -5.174 -9.919 1.00 0.00 C ATOM 976 NH1 ARG A 58 3.789 -4.462 -10.855 1.00 0.00 N ATOM 977 NH2 ARG A 58 4.338 -6.497 -9.954 1.00 0.00 N ATOM 0 H ARG A 58 7.855 -0.736 -6.790 1.00 0.00 H new ATOM 0 HA ARG A 58 7.383 -3.089 -5.267 1.00 0.00 H new ATOM 0 HB2 ARG A 58 7.835 -2.540 -8.229 1.00 0.00 H new ATOM 0 HB3 ARG A 58 7.427 -4.127 -7.608 1.00 0.00 H new ATOM 0 HG2 ARG A 58 5.303 -3.201 -6.684 1.00 0.00 H new ATOM 0 HG3 ARG A 58 5.709 -1.632 -7.351 1.00 0.00 H new ATOM 0 HD2 ARG A 58 4.244 -2.651 -8.931 1.00 0.00 H new ATOM 0 HD3 ARG A 58 5.845 -2.734 -9.639 1.00 0.00 H new ATOM 0 HE ARG A 58 5.561 -5.150 -8.255 1.00 0.00 H new ATOM 0 HH11 ARG A 58 3.839 -3.443 -10.837 1.00 0.00 H new ATOM 0 HH12 ARG A 58 3.264 -4.934 -11.592 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.812 -7.051 -9.241 1.00 0.00 H new ATOM 0 HH22 ARG A 58 3.811 -6.961 -10.694 1.00 0.00 H new ATOM 991 N LYS A 59 9.477 -4.459 -5.304 1.00 0.00 N ATOM 992 CA LYS A 59 10.746 -5.174 -5.193 1.00 0.00 C ATOM 993 C LYS A 59 10.570 -6.649 -5.536 1.00 0.00 C ATOM 994 O LYS A 59 9.428 -7.145 -5.446 1.00 0.00 O ATOM 995 CB LYS A 59 11.322 -5.033 -3.785 1.00 0.00 C ATOM 996 CG LYS A 59 11.776 -3.624 -3.461 1.00 0.00 C ATOM 997 CD LYS A 59 12.347 -3.530 -2.058 1.00 0.00 C ATOM 998 CE LYS A 59 12.525 -2.082 -1.634 1.00 0.00 C ATOM 999 NZ LYS A 59 11.219 -1.404 -1.387 1.00 0.00 N ATOM 0 H LYS A 59 8.710 -4.873 -4.774 1.00 0.00 H new ATOM 0 HA LYS A 59 11.443 -4.731 -5.905 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.569 -5.340 -3.059 1.00 0.00 H new ATOM 0 HB3 LYS A 59 12.166 -5.713 -3.676 1.00 0.00 H new ATOM 0 HG2 LYS A 59 12.529 -3.309 -4.183 1.00 0.00 H new ATOM 0 HG3 LYS A 59 10.934 -2.938 -3.559 1.00 0.00 H new ATOM 0 HD2 LYS A 59 11.684 -4.038 -1.358 1.00 0.00 H new ATOM 0 HD3 LYS A 59 13.307 -4.044 -2.018 1.00 0.00 H new ATOM 0 HE2 LYS A 59 13.131 -2.042 -0.729 1.00 0.00 H new ATOM 0 HE3 LYS A 59 13.072 -1.543 -2.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 11.108 -0.611 -2.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 10.444 -2.083 -1.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 11.194 -1.044 -0.412 1.00 0.00 H new