USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 416 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 34 CYS SG : rot 171:sc= 2.08 USER MOD Set 1.2: A 37 CYS SG : rot -24:sc= 0.319 USER MOD Set 1.3: A 55 CYS SG : rot -142:sc= 0.233 USER MOD Set 1.4: A 58 CYS SG : rot 84:sc= -0.827 USER MOD Set 2.1: A 8 CYS SG : rot -152:sc= 1.5 USER MOD Set 2.2: A 11 CYS SG : rot -12:sc= -1.87 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -6.32! C(o=-8.3!,f=-9!) USER MOD Set 2.4: A 31 CYS SG : rot -60:sc= -1.62 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.0107 K(o=-0.011,f=-0.8) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.00452 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.494 K(o=-0.49,f=-3.2!) USER MOD Single : A 25 GLN : amide:sc= -0.293 X(o=-0.29,f=0) USER MOD Single : A 36 THR OG1 : rot 128:sc= 0.0411 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN :FLIP amide:sc= -0.0981 F(o=-1.4,f=-0.098) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -0.0117 K(o=-0.012,f=-2.4!) USER MOD Single : A 53 TYR OH : rot -159:sc= 0.117 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.0292 K(o=-0.029,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 9.147 -13.983 -1.270 1.00 0.00 N ATOM 60 CA GLY A 7 8.979 -12.553 -1.093 1.00 0.00 C ATOM 61 C GLY A 7 7.998 -11.957 -2.084 1.00 0.00 C ATOM 62 O GLY A 7 7.656 -12.587 -3.085 1.00 0.00 O ATOM 0 HA2 GLY A 7 8.632 -12.354 -0.079 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.945 -12.061 -1.202 1.00 0.00 H new ATOM 66 N CYS A 8 7.543 -10.740 -1.806 1.00 0.00 N ATOM 67 CA CYS A 8 6.595 -10.060 -2.679 1.00 0.00 C ATOM 68 C CYS A 8 7.132 -9.975 -4.104 1.00 0.00 C ATOM 69 O CYS A 8 8.224 -10.461 -4.398 1.00 0.00 O ATOM 70 CB CYS A 8 6.299 -8.655 -2.149 1.00 0.00 C ATOM 71 SG CYS A 8 7.646 -7.460 -2.419 1.00 0.00 S ATOM 0 H CYS A 8 7.816 -10.204 -0.982 1.00 0.00 H new ATOM 0 HA CYS A 8 5.671 -10.639 -2.692 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.394 -8.281 -2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.092 -8.717 -1.081 1.00 0.00 H new ATOM 0 HG CYS A 8 7.608 -6.547 -1.494 1.00 0.00 H new ATOM 76 N VAL A 9 6.356 -9.353 -4.987 1.00 0.00 N ATOM 77 CA VAL A 9 6.754 -9.202 -6.382 1.00 0.00 C ATOM 78 C VAL A 9 7.245 -7.787 -6.663 1.00 0.00 C ATOM 79 O VAL A 9 7.815 -7.514 -7.720 1.00 0.00 O ATOM 80 CB VAL A 9 5.590 -9.530 -7.336 1.00 0.00 C ATOM 81 CG1 VAL A 9 5.157 -10.979 -7.173 1.00 0.00 C ATOM 82 CG2 VAL A 9 4.422 -8.586 -7.094 1.00 0.00 C ATOM 0 H VAL A 9 5.449 -8.946 -4.761 1.00 0.00 H new ATOM 0 HA VAL A 9 7.567 -9.906 -6.558 1.00 0.00 H new ATOM 0 HB VAL A 9 5.934 -9.392 -8.361 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.334 -11.192 -7.855 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.996 -11.637 -7.400 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.831 -11.148 -6.147 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.608 -8.832 -7.776 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.077 -8.690 -6.065 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.743 -7.559 -7.267 1.00 0.00 H new ATOM 92 N LYS A 10 7.020 -6.888 -5.711 1.00 0.00 N ATOM 93 CA LYS A 10 7.440 -5.499 -5.854 1.00 0.00 C ATOM 94 C LYS A 10 8.917 -5.339 -5.507 1.00 0.00 C ATOM 95 O LYS A 10 9.763 -5.213 -6.393 1.00 0.00 O ATOM 96 CB LYS A 10 6.594 -4.594 -4.957 1.00 0.00 C ATOM 97 CG LYS A 10 7.021 -3.136 -4.987 1.00 0.00 C ATOM 98 CD LYS A 10 6.579 -2.452 -6.269 1.00 0.00 C ATOM 99 CE LYS A 10 6.588 -0.938 -6.125 1.00 0.00 C ATOM 100 NZ LYS A 10 7.969 -0.383 -6.190 1.00 0.00 N ATOM 0 H LYS A 10 6.548 -7.097 -4.831 1.00 0.00 H new ATOM 0 HA LYS A 10 7.295 -5.207 -6.894 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.551 -4.665 -5.265 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.649 -4.959 -3.931 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.596 -2.614 -4.130 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.105 -3.071 -4.894 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.240 -2.745 -7.085 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.576 -2.787 -6.534 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.981 -0.494 -6.914 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.129 -0.661 -5.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.933 0.651 -6.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.542 -0.787 -5.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.398 -0.626 -7.106 1.00 0.00 H new ATOM 114 N CYS A 11 9.220 -5.347 -4.213 1.00 0.00 N ATOM 115 CA CYS A 11 10.595 -5.203 -3.749 1.00 0.00 C ATOM 116 C CYS A 11 11.294 -6.559 -3.694 1.00 0.00 C ATOM 117 O CYS A 11 12.504 -6.636 -3.485 1.00 0.00 O ATOM 118 CB CYS A 11 10.622 -4.547 -2.367 1.00 0.00 C ATOM 119 SG CYS A 11 9.947 -5.590 -1.035 1.00 0.00 S ATOM 0 H CYS A 11 8.532 -5.452 -3.467 1.00 0.00 H new ATOM 0 HA CYS A 11 11.127 -4.567 -4.456 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.651 -4.284 -2.122 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.056 -3.616 -2.407 1.00 0.00 H new ATOM 0 HG CYS A 11 9.336 -6.614 -1.553 1.00 0.00 H new ATOM 124 N ASN A 12 10.524 -7.624 -3.885 1.00 0.00 N ATOM 125 CA ASN A 12 11.069 -8.977 -3.857 1.00 0.00 C ATOM 126 C ASN A 12 11.664 -9.296 -2.489 1.00 0.00 C ATOM 127 O ASN A 12 12.827 -9.685 -2.381 1.00 0.00 O ATOM 128 CB ASN A 12 12.136 -9.141 -4.941 1.00 0.00 C ATOM 129 CG ASN A 12 11.554 -9.078 -6.340 1.00 0.00 C ATOM 130 OD1 ASN A 12 10.406 -9.461 -6.564 1.00 0.00 O ATOM 131 ND2 ASN A 12 12.347 -8.593 -7.289 1.00 0.00 N ATOM 0 H ASN A 12 9.520 -7.577 -4.061 1.00 0.00 H new ATOM 0 HA ASN A 12 10.254 -9.675 -4.050 1.00 0.00 H new ATOM 0 HB2 ASN A 12 12.888 -8.360 -4.828 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.645 -10.095 -4.805 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.011 -8.526 -8.250 1.00 0.00 H new ATOM 0 HD22 ASN A 12 13.292 -8.287 -7.057 1.00 0.00 H new ATOM 138 N LYS A 13 10.858 -9.128 -1.446 1.00 0.00 N ATOM 139 CA LYS A 13 11.303 -9.400 -0.084 1.00 0.00 C ATOM 140 C LYS A 13 10.302 -10.288 0.648 1.00 0.00 C ATOM 141 O LYS A 13 9.092 -10.157 0.466 1.00 0.00 O ATOM 142 CB LYS A 13 11.494 -8.089 0.683 1.00 0.00 C ATOM 143 CG LYS A 13 12.660 -7.255 0.180 1.00 0.00 C ATOM 144 CD LYS A 13 13.134 -6.268 1.234 1.00 0.00 C ATOM 145 CE LYS A 13 12.370 -4.956 1.152 1.00 0.00 C ATOM 146 NZ LYS A 13 13.093 -3.850 1.840 1.00 0.00 N ATOM 0 H LYS A 13 9.893 -8.805 -1.518 1.00 0.00 H new ATOM 0 HA LYS A 13 12.257 -9.925 -0.138 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.580 -7.500 0.613 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.648 -8.314 1.738 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.483 -7.911 -0.102 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.361 -6.714 -0.718 1.00 0.00 H new ATOM 0 HD2 LYS A 13 13.006 -6.703 2.225 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.199 -6.079 1.104 1.00 0.00 H new ATOM 0 HE2 LYS A 13 12.213 -4.692 0.106 1.00 0.00 H new ATOM 0 HE3 LYS A 13 11.385 -5.081 1.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 12.540 -2.973 1.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 13.221 -4.090 2.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 14.023 -3.714 1.395 1.00 0.00 H new ATOM 160 N ALA A 14 10.815 -11.190 1.478 1.00 0.00 N ATOM 161 CA ALA A 14 9.966 -12.097 2.240 1.00 0.00 C ATOM 162 C ALA A 14 8.764 -11.363 2.825 1.00 0.00 C ATOM 163 O ALA A 14 8.865 -10.199 3.213 1.00 0.00 O ATOM 164 CB ALA A 14 10.767 -12.767 3.346 1.00 0.00 C ATOM 0 H ALA A 14 11.815 -11.312 1.640 1.00 0.00 H new ATOM 0 HA ALA A 14 9.595 -12.864 1.560 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.120 -13.441 3.907 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.589 -13.333 2.908 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.167 -12.007 4.017 1.00 0.00 H new ATOM 170 N ILE A 15 7.628 -12.050 2.884 1.00 0.00 N ATOM 171 CA ILE A 15 6.408 -11.461 3.423 1.00 0.00 C ATOM 172 C ILE A 15 6.207 -11.852 4.883 1.00 0.00 C ATOM 173 O ILE A 15 6.455 -12.993 5.273 1.00 0.00 O ATOM 174 CB ILE A 15 5.171 -11.893 2.613 1.00 0.00 C ATOM 175 CG1 ILE A 15 5.259 -11.360 1.182 1.00 0.00 C ATOM 176 CG2 ILE A 15 3.899 -11.403 3.289 1.00 0.00 C ATOM 177 CD1 ILE A 15 4.153 -11.863 0.280 1.00 0.00 C ATOM 0 H ILE A 15 7.527 -13.014 2.566 1.00 0.00 H new ATOM 0 HA ILE A 15 6.521 -10.379 3.352 1.00 0.00 H new ATOM 0 HB ILE A 15 5.143 -12.982 2.573 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.230 -10.271 1.206 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.221 -11.644 0.756 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.033 -11.716 2.705 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.833 -11.827 4.291 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.918 -10.315 3.355 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.279 -11.444 -0.718 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.195 -12.951 0.225 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.188 -11.557 0.683 1.00 0.00 H new ATOM 189 N THR A 16 5.755 -10.895 5.689 1.00 0.00 N ATOM 190 CA THR A 16 5.520 -11.138 7.106 1.00 0.00 C ATOM 191 C THR A 16 4.339 -12.078 7.315 1.00 0.00 C ATOM 192 O THR A 16 3.663 -12.462 6.360 1.00 0.00 O ATOM 193 CB THR A 16 5.256 -9.824 7.865 1.00 0.00 C ATOM 194 OG1 THR A 16 5.600 -9.978 9.247 1.00 0.00 O ATOM 195 CG2 THR A 16 3.797 -9.413 7.744 1.00 0.00 C ATOM 0 H THR A 16 5.545 -9.945 5.383 1.00 0.00 H new ATOM 0 HA THR A 16 6.424 -11.602 7.501 1.00 0.00 H new ATOM 0 HB THR A 16 5.875 -9.044 7.422 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.431 -9.138 9.722 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.635 -8.482 8.288 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.546 -9.268 6.693 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.163 -10.194 8.164 1.00 0.00 H new ATOM 203 N SER A 17 4.094 -12.445 8.569 1.00 0.00 N ATOM 204 CA SER A 17 2.995 -13.343 8.902 1.00 0.00 C ATOM 205 C SER A 17 1.679 -12.578 9.001 1.00 0.00 C ATOM 206 O SER A 17 0.852 -12.852 9.871 1.00 0.00 O ATOM 207 CB SER A 17 3.279 -14.065 10.221 1.00 0.00 C ATOM 208 OG SER A 17 4.395 -14.929 10.099 1.00 0.00 O ATOM 0 H SER A 17 4.642 -12.134 9.371 1.00 0.00 H new ATOM 0 HA SER A 17 2.907 -14.081 8.104 1.00 0.00 H new ATOM 0 HB2 SER A 17 3.466 -13.333 11.007 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.402 -14.639 10.521 1.00 0.00 H new ATOM 0 HG SER A 17 4.557 -15.377 10.955 1.00 0.00 H new ATOM 214 N GLY A 18 1.492 -11.616 8.103 1.00 0.00 N ATOM 215 CA GLY A 18 0.275 -10.824 8.106 1.00 0.00 C ATOM 216 C GLY A 18 0.255 -9.788 7.000 1.00 0.00 C ATOM 217 O GLY A 18 -0.220 -8.670 7.196 1.00 0.00 O ATOM 0 H GLY A 18 2.161 -11.371 7.373 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.585 -11.485 7.996 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.173 -10.325 9.069 1.00 0.00 H new ATOM 221 N GLY A 19 0.773 -10.160 5.833 1.00 0.00 N ATOM 222 CA GLY A 19 0.804 -9.242 4.710 1.00 0.00 C ATOM 223 C GLY A 19 -0.508 -9.208 3.952 1.00 0.00 C ATOM 224 O GLY A 19 -1.565 -9.496 4.515 1.00 0.00 O ATOM 0 H GLY A 19 1.171 -11.080 5.646 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.038 -8.240 5.070 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.605 -9.532 4.030 1.00 0.00 H new ATOM 228 N ILE A 20 -0.442 -8.854 2.673 1.00 0.00 N ATOM 229 CA ILE A 20 -1.635 -8.783 1.838 1.00 0.00 C ATOM 230 C ILE A 20 -1.408 -9.469 0.496 1.00 0.00 C ATOM 231 O ILE A 20 -0.310 -9.423 -0.061 1.00 0.00 O ATOM 232 CB ILE A 20 -2.063 -7.324 1.591 1.00 0.00 C ATOM 233 CG1 ILE A 20 -0.951 -6.559 0.868 1.00 0.00 C ATOM 234 CG2 ILE A 20 -2.413 -6.644 2.906 1.00 0.00 C ATOM 235 CD1 ILE A 20 -1.460 -5.427 0.003 1.00 0.00 C ATOM 0 H ILE A 20 0.425 -8.612 2.192 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.429 -9.299 2.377 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.950 -7.323 0.958 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.258 -6.157 1.607 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.387 -7.255 0.247 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.713 -5.614 2.714 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.234 -7.178 3.385 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.543 -6.652 3.563 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.618 -4.930 -0.478 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.130 -5.824 -0.759 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.999 -4.710 0.622 1.00 0.00 H new ATOM 247 N THR A 21 -2.454 -10.105 -0.022 1.00 0.00 N ATOM 248 CA THR A 21 -2.370 -10.801 -1.300 1.00 0.00 C ATOM 249 C THR A 21 -3.310 -10.179 -2.327 1.00 0.00 C ATOM 250 O THR A 21 -4.510 -10.049 -2.086 1.00 0.00 O ATOM 251 CB THR A 21 -2.709 -12.296 -1.149 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.842 -12.900 -0.183 1.00 0.00 O ATOM 253 CG2 THR A 21 -2.575 -13.018 -2.481 1.00 0.00 C ATOM 0 H THR A 21 -3.370 -10.152 0.424 1.00 0.00 H new ATOM 0 HA THR A 21 -1.341 -10.703 -1.647 1.00 0.00 H new ATOM 0 HB THR A 21 -3.742 -12.380 -0.811 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.065 -13.850 -0.092 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.819 -14.072 -2.350 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.258 -12.575 -3.205 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.551 -12.925 -2.844 1.00 0.00 H new ATOM 261 N TYR A 22 -2.757 -9.798 -3.473 1.00 0.00 N ATOM 262 CA TYR A 22 -3.546 -9.188 -4.537 1.00 0.00 C ATOM 263 C TYR A 22 -3.561 -10.073 -5.780 1.00 0.00 C ATOM 264 O TYR A 22 -2.530 -10.608 -6.186 1.00 0.00 O ATOM 265 CB TYR A 22 -2.988 -7.808 -4.887 1.00 0.00 C ATOM 266 CG TYR A 22 -3.332 -7.353 -6.288 1.00 0.00 C ATOM 267 CD1 TYR A 22 -4.636 -7.428 -6.762 1.00 0.00 C ATOM 268 CD2 TYR A 22 -2.354 -6.849 -7.136 1.00 0.00 C ATOM 269 CE1 TYR A 22 -4.955 -7.015 -8.041 1.00 0.00 C ATOM 270 CE2 TYR A 22 -2.665 -6.431 -8.416 1.00 0.00 C ATOM 271 CZ TYR A 22 -3.966 -6.517 -8.864 1.00 0.00 C ATOM 272 OH TYR A 22 -4.280 -6.103 -10.138 1.00 0.00 O ATOM 0 H TYR A 22 -1.765 -9.901 -3.689 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.570 -9.079 -4.179 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.371 -7.079 -4.173 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.904 -7.825 -4.775 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.413 -7.816 -6.120 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.333 -6.783 -6.789 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.973 -7.082 -8.395 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.893 -6.039 -9.062 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.471 -5.778 -10.585 1.00 0.00 H new ATOM 282 N GLN A 23 -4.738 -10.221 -6.378 1.00 0.00 N ATOM 283 CA GLN A 23 -4.889 -11.041 -7.575 1.00 0.00 C ATOM 284 C GLN A 23 -4.137 -12.360 -7.429 1.00 0.00 C ATOM 285 O GLN A 23 -3.571 -12.873 -8.394 1.00 0.00 O ATOM 286 CB GLN A 23 -4.382 -10.285 -8.804 1.00 0.00 C ATOM 287 CG GLN A 23 -5.138 -10.620 -10.079 1.00 0.00 C ATOM 288 CD GLN A 23 -6.526 -10.010 -10.112 1.00 0.00 C ATOM 289 OE1 GLN A 23 -7.382 -10.341 -9.291 1.00 0.00 O ATOM 290 NE2 GLN A 23 -6.756 -9.113 -11.063 1.00 0.00 N ATOM 0 H GLN A 23 -5.601 -9.784 -6.054 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.949 -11.260 -7.704 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.457 -9.214 -8.618 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.325 -10.510 -8.948 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.569 -10.265 -10.938 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.219 -11.703 -10.175 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.017 -8.868 -11.723 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.671 -8.668 -11.134 1.00 0.00 H new ATOM 299 N ASP A 24 -4.135 -12.903 -6.216 1.00 0.00 N ATOM 300 CA ASP A 24 -3.454 -14.163 -5.944 1.00 0.00 C ATOM 301 C ASP A 24 -1.941 -13.995 -6.042 1.00 0.00 C ATOM 302 O ASP A 24 -1.232 -14.909 -6.462 1.00 0.00 O ATOM 303 CB ASP A 24 -3.923 -15.243 -6.920 1.00 0.00 C ATOM 304 CG ASP A 24 -5.435 -15.343 -6.990 1.00 0.00 C ATOM 305 OD1 ASP A 24 -6.052 -15.722 -5.973 1.00 0.00 O ATOM 306 OD2 ASP A 24 -6.000 -15.041 -8.062 1.00 0.00 O ATOM 0 H ASP A 24 -4.597 -12.490 -5.406 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.703 -14.470 -4.928 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.530 -15.027 -7.913 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.512 -16.206 -6.617 1.00 0.00 H new ATOM 311 N GLN A 25 -1.455 -12.821 -5.652 1.00 0.00 N ATOM 312 CA GLN A 25 -0.026 -12.533 -5.698 1.00 0.00 C ATOM 313 C GLN A 25 0.444 -11.902 -4.392 1.00 0.00 C ATOM 314 O GLN A 25 -0.264 -11.116 -3.763 1.00 0.00 O ATOM 315 CB GLN A 25 0.291 -11.603 -6.871 1.00 0.00 C ATOM 316 CG GLN A 25 0.374 -12.318 -8.209 1.00 0.00 C ATOM 317 CD GLN A 25 0.733 -11.384 -9.349 1.00 0.00 C ATOM 318 OE1 GLN A 25 1.610 -11.683 -10.159 1.00 0.00 O ATOM 319 NE2 GLN A 25 0.054 -10.245 -9.417 1.00 0.00 N ATOM 0 H GLN A 25 -2.029 -12.054 -5.301 1.00 0.00 H new ATOM 0 HA GLN A 25 0.505 -13.475 -5.837 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.476 -10.830 -6.928 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.238 -11.099 -6.678 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.118 -13.112 -8.147 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.583 -12.794 -8.422 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.665 -10.038 -8.724 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.251 -9.577 -10.162 1.00 0.00 H new ATOM 328 N PRO A 26 1.669 -12.254 -3.972 1.00 0.00 N ATOM 329 CA PRO A 26 2.261 -11.733 -2.736 1.00 0.00 C ATOM 330 C PRO A 26 2.615 -10.254 -2.841 1.00 0.00 C ATOM 331 O PRO A 26 3.479 -9.867 -3.629 1.00 0.00 O ATOM 332 CB PRO A 26 3.528 -12.576 -2.568 1.00 0.00 C ATOM 333 CG PRO A 26 3.877 -13.015 -3.948 1.00 0.00 C ATOM 334 CD PRO A 26 2.569 -13.186 -4.671 1.00 0.00 C ATOM 0 HA PRO A 26 1.572 -11.800 -1.894 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.334 -11.994 -2.122 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.352 -13.430 -1.914 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.504 -12.276 -4.446 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.438 -13.949 -3.930 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.659 -12.940 -5.729 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.209 -14.213 -4.612 1.00 0.00 H new ATOM 342 N TRP A 27 1.944 -9.431 -2.044 1.00 0.00 N ATOM 343 CA TRP A 27 2.188 -7.994 -2.048 1.00 0.00 C ATOM 344 C TRP A 27 2.323 -7.460 -0.625 1.00 0.00 C ATOM 345 O TRP A 27 1.669 -7.951 0.296 1.00 0.00 O ATOM 346 CB TRP A 27 1.057 -7.265 -2.774 1.00 0.00 C ATOM 347 CG TRP A 27 1.154 -7.356 -4.267 1.00 0.00 C ATOM 348 CD1 TRP A 27 0.595 -8.310 -5.068 1.00 0.00 C ATOM 349 CD2 TRP A 27 1.854 -6.459 -5.136 1.00 0.00 C ATOM 350 NE1 TRP A 27 0.905 -8.061 -6.383 1.00 0.00 N ATOM 351 CE2 TRP A 27 1.675 -6.930 -6.452 1.00 0.00 C ATOM 352 CE3 TRP A 27 2.611 -5.302 -4.932 1.00 0.00 C ATOM 353 CZ2 TRP A 27 2.229 -6.285 -7.555 1.00 0.00 C ATOM 354 CZ3 TRP A 27 3.160 -4.663 -6.028 1.00 0.00 C ATOM 355 CH2 TRP A 27 2.966 -5.155 -7.325 1.00 0.00 C ATOM 0 H TRP A 27 1.226 -9.735 -1.386 1.00 0.00 H new ATOM 0 HA TRP A 27 3.125 -7.812 -2.575 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.102 -7.680 -2.453 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.063 -6.215 -2.480 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.003 -9.139 -4.719 1.00 0.00 H new ATOM 0 HE1 TRP A 27 0.610 -8.626 -7.179 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.764 -4.914 -3.936 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.082 -6.663 -8.556 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.748 -3.769 -5.882 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.407 -4.632 -8.161 1.00 0.00 H new ATOM 366 N HIS A 28 3.173 -6.453 -0.453 1.00 0.00 N ATOM 367 CA HIS A 28 3.392 -5.853 0.858 1.00 0.00 C ATOM 368 C HIS A 28 2.484 -4.643 1.060 1.00 0.00 C ATOM 369 O HIS A 28 1.971 -4.073 0.098 1.00 0.00 O ATOM 370 CB HIS A 28 4.855 -5.440 1.016 1.00 0.00 C ATOM 371 CG HIS A 28 5.800 -6.599 1.097 1.00 0.00 C ATOM 372 ND1 HIS A 28 7.163 -6.451 1.237 1.00 0.00 N ATOM 373 CD2 HIS A 28 5.570 -7.933 1.060 1.00 0.00 C ATOM 374 CE1 HIS A 28 7.732 -7.642 1.280 1.00 0.00 C ATOM 375 NE2 HIS A 28 6.786 -8.559 1.175 1.00 0.00 N ATOM 0 H HIS A 28 3.721 -6.035 -1.205 1.00 0.00 H new ATOM 0 HA HIS A 28 3.150 -6.598 1.616 1.00 0.00 H new ATOM 0 HB2 HIS A 28 5.139 -4.809 0.174 1.00 0.00 H new ATOM 0 HB3 HIS A 28 4.958 -4.835 1.917 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.656 -5.560 1.298 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.609 -8.415 0.959 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.790 -7.834 1.383 1.00 0.00 H new ATOM 383 N ALA A 29 2.291 -4.258 2.317 1.00 0.00 N ATOM 384 CA ALA A 29 1.447 -3.115 2.644 1.00 0.00 C ATOM 385 C ALA A 29 2.050 -1.818 2.116 1.00 0.00 C ATOM 386 O ALA A 29 1.333 -0.854 1.845 1.00 0.00 O ATOM 387 CB ALA A 29 1.237 -3.028 4.149 1.00 0.00 C ATOM 0 H ALA A 29 2.707 -4.720 3.125 1.00 0.00 H new ATOM 0 HA ALA A 29 0.481 -3.258 2.161 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.605 -2.170 4.379 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.755 -3.939 4.502 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.201 -2.912 4.645 1.00 0.00 H new ATOM 393 N ASP A 30 3.370 -1.800 1.972 1.00 0.00 N ATOM 394 CA ASP A 30 4.070 -0.621 1.476 1.00 0.00 C ATOM 395 C ASP A 30 4.315 -0.726 -0.026 1.00 0.00 C ATOM 396 O ASP A 30 4.558 0.276 -0.698 1.00 0.00 O ATOM 397 CB ASP A 30 5.399 -0.443 2.211 1.00 0.00 C ATOM 398 CG ASP A 30 6.267 -1.684 2.145 1.00 0.00 C ATOM 399 OD1 ASP A 30 5.771 -2.775 2.495 1.00 0.00 O ATOM 400 OD2 ASP A 30 7.443 -1.565 1.743 1.00 0.00 O ATOM 0 H ASP A 30 3.978 -2.589 2.192 1.00 0.00 H new ATOM 0 HA ASP A 30 3.441 0.249 1.663 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.940 0.399 1.779 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.204 -0.195 3.254 1.00 0.00 H new ATOM 405 N CYS A 31 4.249 -1.947 -0.547 1.00 0.00 N ATOM 406 CA CYS A 31 4.465 -2.185 -1.969 1.00 0.00 C ATOM 407 C CYS A 31 3.146 -2.137 -2.735 1.00 0.00 C ATOM 408 O CYS A 31 3.125 -1.895 -3.941 1.00 0.00 O ATOM 409 CB CYS A 31 5.144 -3.540 -2.183 1.00 0.00 C ATOM 410 SG CYS A 31 6.860 -3.616 -1.579 1.00 0.00 S ATOM 0 H CYS A 31 4.047 -2.787 -0.005 1.00 0.00 H new ATOM 0 HA CYS A 31 5.114 -1.397 -2.350 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.559 -4.311 -1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.134 -3.775 -3.247 1.00 0.00 H new ATOM 0 HG CYS A 31 7.578 -2.729 -2.200 1.00 0.00 H new ATOM 415 N PHE A 32 2.048 -2.370 -2.024 1.00 0.00 N ATOM 416 CA PHE A 32 0.724 -2.355 -2.637 1.00 0.00 C ATOM 417 C PHE A 32 0.189 -0.929 -2.740 1.00 0.00 C ATOM 418 O PHE A 32 -0.997 -0.682 -2.522 1.00 0.00 O ATOM 419 CB PHE A 32 -0.246 -3.218 -1.827 1.00 0.00 C ATOM 420 CG PHE A 32 -1.511 -3.550 -2.565 1.00 0.00 C ATOM 421 CD1 PHE A 32 -1.464 -4.114 -3.830 1.00 0.00 C ATOM 422 CD2 PHE A 32 -2.748 -3.299 -1.993 1.00 0.00 C ATOM 423 CE1 PHE A 32 -2.627 -4.421 -4.511 1.00 0.00 C ATOM 424 CE2 PHE A 32 -3.914 -3.604 -2.670 1.00 0.00 C ATOM 425 CZ PHE A 32 -3.853 -4.165 -3.931 1.00 0.00 C ATOM 0 H PHE A 32 2.048 -2.571 -1.024 1.00 0.00 H new ATOM 0 HA PHE A 32 0.812 -2.766 -3.643 1.00 0.00 H new ATOM 0 HB2 PHE A 32 0.254 -4.144 -1.544 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.499 -2.697 -0.904 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.508 -4.316 -4.289 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.802 -2.860 -1.008 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.576 -4.861 -5.496 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.872 -3.404 -2.213 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.763 -4.403 -4.462 1.00 0.00 H new ATOM 435 N VAL A 33 1.074 0.006 -3.073 1.00 0.00 N ATOM 436 CA VAL A 33 0.692 1.406 -3.206 1.00 0.00 C ATOM 437 C VAL A 33 1.009 1.932 -4.601 1.00 0.00 C ATOM 438 O VAL A 33 1.910 1.433 -5.275 1.00 0.00 O ATOM 439 CB VAL A 33 1.409 2.285 -2.163 1.00 0.00 C ATOM 440 CG1 VAL A 33 1.003 1.881 -0.754 1.00 0.00 C ATOM 441 CG2 VAL A 33 2.918 2.194 -2.338 1.00 0.00 C ATOM 0 H VAL A 33 2.060 -0.181 -3.255 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.384 1.458 -3.037 1.00 0.00 H new ATOM 0 HB VAL A 33 1.109 3.321 -2.319 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.519 2.513 -0.031 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.074 2.001 -0.637 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.272 0.839 -0.583 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.409 2.821 -1.594 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.237 1.160 -2.209 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.190 2.536 -3.337 1.00 0.00 H new ATOM 451 N CYS A 34 0.261 2.944 -5.030 1.00 0.00 N ATOM 452 CA CYS A 34 0.460 3.539 -6.346 1.00 0.00 C ATOM 453 C CYS A 34 1.920 3.935 -6.548 1.00 0.00 C ATOM 454 O CYS A 34 2.662 4.128 -5.584 1.00 0.00 O ATOM 455 CB CYS A 34 -0.441 4.763 -6.517 1.00 0.00 C ATOM 456 SG CYS A 34 0.111 6.228 -5.585 1.00 0.00 S ATOM 0 H CYS A 34 -0.489 3.369 -4.485 1.00 0.00 H new ATOM 0 HA CYS A 34 0.196 2.795 -7.098 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.493 5.017 -7.576 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.452 4.504 -6.201 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.596 7.260 -5.940 1.00 0.00 H new ATOM 461 N VAL A 35 2.326 4.056 -7.808 1.00 0.00 N ATOM 462 CA VAL A 35 3.696 4.431 -8.137 1.00 0.00 C ATOM 463 C VAL A 35 3.823 5.939 -8.324 1.00 0.00 C ATOM 464 O VAL A 35 4.607 6.410 -9.149 1.00 0.00 O ATOM 465 CB VAL A 35 4.179 3.724 -9.417 1.00 0.00 C ATOM 466 CG1 VAL A 35 4.268 2.221 -9.195 1.00 0.00 C ATOM 467 CG2 VAL A 35 3.257 4.045 -10.584 1.00 0.00 C ATOM 0 H VAL A 35 1.726 3.900 -8.618 1.00 0.00 H new ATOM 0 HA VAL A 35 4.320 4.118 -7.300 1.00 0.00 H new ATOM 0 HB VAL A 35 5.176 4.092 -9.660 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.611 1.738 -10.110 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.972 2.013 -8.389 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.285 1.834 -8.927 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.614 3.537 -11.480 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.247 3.707 -10.353 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.249 5.121 -10.756 1.00 0.00 H new ATOM 477 N THR A 36 3.046 6.693 -7.553 1.00 0.00 N ATOM 478 CA THR A 36 3.071 8.148 -7.633 1.00 0.00 C ATOM 479 C THR A 36 3.241 8.772 -6.253 1.00 0.00 C ATOM 480 O THR A 36 4.319 9.256 -5.907 1.00 0.00 O ATOM 481 CB THR A 36 1.784 8.697 -8.278 1.00 0.00 C ATOM 482 OG1 THR A 36 1.584 8.096 -9.562 1.00 0.00 O ATOM 483 CG2 THR A 36 1.856 10.209 -8.426 1.00 0.00 C ATOM 0 H THR A 36 2.391 6.320 -6.866 1.00 0.00 H new ATOM 0 HA THR A 36 3.924 8.416 -8.257 1.00 0.00 H new ATOM 0 HB THR A 36 0.945 8.451 -7.628 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.677 7.728 -9.613 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.936 10.574 -8.884 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.978 10.665 -7.444 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.705 10.473 -9.057 1.00 0.00 H new ATOM 491 N CYS A 37 2.170 8.758 -5.467 1.00 0.00 N ATOM 492 CA CYS A 37 2.199 9.323 -4.123 1.00 0.00 C ATOM 493 C CYS A 37 2.408 8.230 -3.078 1.00 0.00 C ATOM 494 O CYS A 37 2.521 8.511 -1.885 1.00 0.00 O ATOM 495 CB CYS A 37 0.900 10.077 -3.835 1.00 0.00 C ATOM 496 SG CYS A 37 -0.546 8.998 -3.583 1.00 0.00 S ATOM 0 H CYS A 37 1.270 8.361 -5.738 1.00 0.00 H new ATOM 0 HA CYS A 37 3.035 10.020 -4.067 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.039 10.693 -2.947 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.694 10.755 -4.664 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.344 7.857 -4.173 1.00 0.00 H new ATOM 501 N SER A 38 2.460 6.983 -3.536 1.00 0.00 N ATOM 502 CA SER A 38 2.651 5.848 -2.642 1.00 0.00 C ATOM 503 C SER A 38 1.495 5.734 -1.653 1.00 0.00 C ATOM 504 O SER A 38 1.703 5.676 -0.441 1.00 0.00 O ATOM 505 CB SER A 38 3.974 5.986 -1.885 1.00 0.00 C ATOM 506 OG SER A 38 5.074 5.656 -2.715 1.00 0.00 O ATOM 0 H SER A 38 2.372 6.734 -4.521 1.00 0.00 H new ATOM 0 HA SER A 38 2.679 4.941 -3.246 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.083 7.007 -1.521 1.00 0.00 H new ATOM 0 HB3 SER A 38 3.966 5.335 -1.011 1.00 0.00 H new ATOM 0 HG SER A 38 5.907 5.754 -2.208 1.00 0.00 H new ATOM 512 N LYS A 39 0.276 5.702 -2.180 1.00 0.00 N ATOM 513 CA LYS A 39 -0.915 5.593 -1.346 1.00 0.00 C ATOM 514 C LYS A 39 -1.357 4.139 -1.214 1.00 0.00 C ATOM 515 O LYS A 39 -1.125 3.325 -2.109 1.00 0.00 O ATOM 516 CB LYS A 39 -2.053 6.432 -1.934 1.00 0.00 C ATOM 517 CG LYS A 39 -3.398 6.180 -1.275 1.00 0.00 C ATOM 518 CD LYS A 39 -4.422 7.227 -1.679 1.00 0.00 C ATOM 519 CE LYS A 39 -5.811 6.874 -1.170 1.00 0.00 C ATOM 520 NZ LYS A 39 -6.684 8.076 -1.061 1.00 0.00 N ATOM 0 H LYS A 39 0.087 5.750 -3.181 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.668 5.970 -0.354 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.802 7.488 -1.836 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.135 6.221 -3.000 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.760 5.190 -1.552 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.280 6.185 -0.191 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.125 8.199 -1.285 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.443 7.317 -2.765 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.271 6.151 -1.843 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.729 6.395 -0.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.622 7.793 -0.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -6.258 8.756 -0.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.783 8.519 -1.997 1.00 0.00 H new ATOM 534 N LYS A 40 -1.997 3.819 -0.095 1.00 0.00 N ATOM 535 CA LYS A 40 -2.475 2.464 0.153 1.00 0.00 C ATOM 536 C LYS A 40 -3.596 2.096 -0.814 1.00 0.00 C ATOM 537 O LYS A 40 -4.660 2.717 -0.811 1.00 0.00 O ATOM 538 CB LYS A 40 -2.967 2.330 1.596 1.00 0.00 C ATOM 539 CG LYS A 40 -1.845 2.268 2.618 1.00 0.00 C ATOM 540 CD LYS A 40 -1.316 0.852 2.779 1.00 0.00 C ATOM 541 CE LYS A 40 -0.264 0.772 3.875 1.00 0.00 C ATOM 542 NZ LYS A 40 -0.876 0.596 5.220 1.00 0.00 N ATOM 0 H LYS A 40 -2.197 4.480 0.655 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.643 1.778 -0.006 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.614 3.175 1.830 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.575 1.429 1.681 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.034 2.928 2.310 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.206 2.634 3.579 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.140 0.179 3.014 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.887 0.513 1.836 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.410 -0.060 3.671 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.339 1.680 3.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.126 0.546 5.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.500 1.402 5.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.431 -0.284 5.237 1.00 0.00 H new ATOM 556 N LEU A 41 -3.352 1.084 -1.638 1.00 0.00 N ATOM 557 CA LEU A 41 -4.342 0.632 -2.610 1.00 0.00 C ATOM 558 C LEU A 41 -5.125 -0.562 -2.075 1.00 0.00 C ATOM 559 O LEU A 41 -5.636 -1.377 -2.843 1.00 0.00 O ATOM 560 CB LEU A 41 -3.660 0.261 -3.928 1.00 0.00 C ATOM 561 CG LEU A 41 -2.741 1.324 -4.531 1.00 0.00 C ATOM 562 CD1 LEU A 41 -1.713 0.682 -5.449 1.00 0.00 C ATOM 563 CD2 LEU A 41 -3.555 2.366 -5.284 1.00 0.00 C ATOM 0 H LEU A 41 -2.477 0.560 -1.653 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.040 1.450 -2.788 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.077 -0.647 -3.770 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.432 0.021 -4.658 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.211 1.823 -3.719 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.068 1.454 -5.869 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.109 -0.026 -4.881 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.224 0.157 -6.256 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.885 3.115 -5.707 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.112 1.882 -6.087 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.252 2.848 -4.599 1.00 0.00 H new ATOM 575 N ALA A 42 -5.216 -0.659 -0.752 1.00 0.00 N ATOM 576 CA ALA A 42 -5.940 -1.752 -0.114 1.00 0.00 C ATOM 577 C ALA A 42 -7.324 -1.301 0.341 1.00 0.00 C ATOM 578 O ALA A 42 -7.454 -0.382 1.148 1.00 0.00 O ATOM 579 CB ALA A 42 -5.145 -2.295 1.064 1.00 0.00 C ATOM 0 H ALA A 42 -4.797 0.006 -0.102 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.069 -2.548 -0.848 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.697 -3.110 1.531 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.181 -2.664 0.713 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.986 -1.500 1.793 1.00 0.00 H new ATOM 585 N GLY A 43 -8.356 -1.955 -0.184 1.00 0.00 N ATOM 586 CA GLY A 43 -9.717 -1.606 0.180 1.00 0.00 C ATOM 587 C GLY A 43 -10.237 -0.412 -0.595 1.00 0.00 C ATOM 588 O GLY A 43 -11.436 -0.304 -0.851 1.00 0.00 O ATOM 0 H GLY A 43 -8.274 -2.720 -0.854 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -10.368 -2.462 0.002 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.760 -1.389 1.247 1.00 0.00 H new ATOM 592 N GLN A 44 -9.333 0.488 -0.968 1.00 0.00 N ATOM 593 CA GLN A 44 -9.708 1.682 -1.717 1.00 0.00 C ATOM 594 C GLN A 44 -9.969 1.347 -3.181 1.00 0.00 C ATOM 595 O GLN A 44 -9.746 0.218 -3.619 1.00 0.00 O ATOM 596 CB GLN A 44 -8.609 2.742 -1.612 1.00 0.00 C ATOM 597 CG GLN A 44 -8.159 3.012 -0.186 1.00 0.00 C ATOM 598 CD GLN A 44 -9.263 3.592 0.675 1.00 0.00 C ATOM 599 OE1 GLN A 44 -10.208 2.748 1.074 1.00 0.00 O flip ATOM 600 NE2 GLN A 44 -9.268 4.785 0.979 1.00 0.00 N flip ATOM 0 H GLN A 44 -8.336 0.413 -0.764 1.00 0.00 H new ATOM 0 HA GLN A 44 -10.627 2.077 -1.285 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -7.749 2.422 -2.201 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -8.969 3.672 -2.053 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.805 2.083 0.261 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -7.315 3.701 -0.200 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -8.522 5.398 0.651 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -10.018 5.160 1.559 1.00 0.00 H new ATOM 609 N ARG A 45 -10.444 2.334 -3.934 1.00 0.00 N ATOM 610 CA ARG A 45 -10.738 2.143 -5.349 1.00 0.00 C ATOM 611 C ARG A 45 -9.570 2.608 -6.214 1.00 0.00 C ATOM 612 O ARG A 45 -9.451 3.792 -6.531 1.00 0.00 O ATOM 613 CB ARG A 45 -12.007 2.904 -5.736 1.00 0.00 C ATOM 614 CG ARG A 45 -13.191 2.615 -4.827 1.00 0.00 C ATOM 615 CD ARG A 45 -14.363 3.534 -5.131 1.00 0.00 C ATOM 616 NE ARG A 45 -14.313 4.764 -4.345 1.00 0.00 N ATOM 617 CZ ARG A 45 -15.391 5.448 -3.979 1.00 0.00 C ATOM 618 NH1 ARG A 45 -16.599 5.023 -4.325 1.00 0.00 N ATOM 619 NH2 ARG A 45 -15.264 6.558 -3.264 1.00 0.00 N ATOM 0 H ARG A 45 -10.633 3.274 -3.587 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.895 1.078 -5.521 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -11.799 3.974 -5.718 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -12.276 2.648 -6.761 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -13.500 1.577 -4.949 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -12.891 2.738 -3.786 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -14.363 3.782 -6.192 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -15.297 3.010 -4.926 1.00 0.00 H new ATOM 0 HE ARG A 45 -13.399 5.117 -4.061 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -16.702 4.169 -4.873 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -17.425 5.550 -4.043 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -14.337 6.888 -2.994 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -16.093 7.082 -2.984 1.00 0.00 H new ATOM 633 N PHE A 46 -8.710 1.668 -6.593 1.00 0.00 N ATOM 634 CA PHE A 46 -7.550 1.982 -7.420 1.00 0.00 C ATOM 635 C PHE A 46 -7.738 1.456 -8.840 1.00 0.00 C ATOM 636 O PHE A 46 -8.490 0.509 -9.071 1.00 0.00 O ATOM 637 CB PHE A 46 -6.283 1.384 -6.806 1.00 0.00 C ATOM 638 CG PHE A 46 -6.201 -0.111 -6.936 1.00 0.00 C ATOM 639 CD1 PHE A 46 -5.632 -0.691 -8.058 1.00 0.00 C ATOM 640 CD2 PHE A 46 -6.692 -0.934 -5.936 1.00 0.00 C ATOM 641 CE1 PHE A 46 -5.556 -2.066 -8.181 1.00 0.00 C ATOM 642 CE2 PHE A 46 -6.619 -2.310 -6.053 1.00 0.00 C ATOM 643 CZ PHE A 46 -6.049 -2.876 -7.176 1.00 0.00 C ATOM 0 H PHE A 46 -8.794 0.683 -6.341 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.447 3.066 -7.463 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.411 1.831 -7.285 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.239 1.652 -5.750 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.243 -0.062 -8.845 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -7.137 -0.496 -5.055 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -5.112 -2.506 -9.061 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -7.007 -2.941 -5.267 1.00 0.00 H new ATOM 0 HZ PHE A 46 -5.989 -3.950 -7.269 1.00 0.00 H new ATOM 653 N THR A 47 -7.047 2.079 -9.791 1.00 0.00 N ATOM 654 CA THR A 47 -7.138 1.677 -11.189 1.00 0.00 C ATOM 655 C THR A 47 -5.854 0.995 -11.649 1.00 0.00 C ATOM 656 O THR A 47 -4.761 1.538 -11.490 1.00 0.00 O ATOM 657 CB THR A 47 -7.422 2.883 -12.103 1.00 0.00 C ATOM 658 OG1 THR A 47 -8.582 3.585 -11.643 1.00 0.00 O ATOM 659 CG2 THR A 47 -7.632 2.435 -13.542 1.00 0.00 C ATOM 0 H THR A 47 -6.419 2.864 -9.618 1.00 0.00 H new ATOM 0 HA THR A 47 -7.967 0.973 -11.263 1.00 0.00 H new ATOM 0 HB THR A 47 -6.558 3.547 -12.068 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.754 4.351 -12.229 1.00 0.00 H new ATOM 0 HG21 THR A 47 -7.831 3.305 -14.168 1.00 0.00 H new ATOM 0 HG22 THR A 47 -6.736 1.928 -13.900 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.480 1.751 -13.590 1.00 0.00 H new ATOM 667 N ALA A 48 -5.995 -0.196 -12.221 1.00 0.00 N ATOM 668 CA ALA A 48 -4.846 -0.950 -12.707 1.00 0.00 C ATOM 669 C ALA A 48 -4.560 -0.632 -14.171 1.00 0.00 C ATOM 670 O ALA A 48 -5.388 -0.887 -15.045 1.00 0.00 O ATOM 671 CB ALA A 48 -5.079 -2.443 -12.525 1.00 0.00 C ATOM 0 H ALA A 48 -6.893 -0.659 -12.359 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.975 -0.655 -12.121 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.213 -2.994 -12.892 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.227 -2.662 -11.467 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.964 -2.744 -13.085 1.00 0.00 H new ATOM 677 N VAL A 49 -3.382 -0.072 -14.431 1.00 0.00 N ATOM 678 CA VAL A 49 -2.987 0.281 -15.789 1.00 0.00 C ATOM 679 C VAL A 49 -1.868 -0.626 -16.289 1.00 0.00 C ATOM 680 O VAL A 49 -0.931 -0.934 -15.553 1.00 0.00 O ATOM 681 CB VAL A 49 -2.523 1.747 -15.876 1.00 0.00 C ATOM 682 CG1 VAL A 49 -2.308 2.154 -17.325 1.00 0.00 C ATOM 683 CG2 VAL A 49 -3.529 2.665 -15.198 1.00 0.00 C ATOM 0 H VAL A 49 -2.685 0.147 -13.719 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.867 0.149 -16.419 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.571 1.841 -15.353 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.980 3.193 -17.366 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.547 1.515 -17.773 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.242 2.046 -17.876 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.185 3.697 -15.269 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.497 2.570 -15.690 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -3.626 2.386 -14.149 1.00 0.00 H new ATOM 693 N GLU A 50 -1.973 -1.050 -17.545 1.00 0.00 N ATOM 694 CA GLU A 50 -0.969 -1.922 -18.142 1.00 0.00 C ATOM 695 C GLU A 50 0.423 -1.594 -17.610 1.00 0.00 C ATOM 696 O GLU A 50 1.225 -2.489 -17.344 1.00 0.00 O ATOM 697 CB GLU A 50 -0.988 -1.789 -19.667 1.00 0.00 C ATOM 698 CG GLU A 50 -0.706 -0.380 -20.159 1.00 0.00 C ATOM 699 CD GLU A 50 -1.335 -0.096 -21.508 1.00 0.00 C ATOM 700 OE1 GLU A 50 -0.974 -0.780 -22.488 1.00 0.00 O ATOM 701 OE2 GLU A 50 -2.190 0.812 -21.584 1.00 0.00 O ATOM 0 H GLU A 50 -2.742 -0.804 -18.168 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.210 -2.950 -17.870 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -0.248 -2.468 -20.092 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -1.962 -2.106 -20.039 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -1.081 0.337 -19.429 1.00 0.00 H new ATOM 0 HG3 GLU A 50 0.372 -0.232 -20.227 1.00 0.00 H new ATOM 708 N ASP A 51 0.703 -0.304 -17.457 1.00 0.00 N ATOM 709 CA ASP A 51 1.997 0.144 -16.956 1.00 0.00 C ATOM 710 C ASP A 51 2.146 -0.176 -15.472 1.00 0.00 C ATOM 711 O ASP A 51 2.878 -1.091 -15.096 1.00 0.00 O ATOM 712 CB ASP A 51 2.165 1.647 -17.186 1.00 0.00 C ATOM 713 CG ASP A 51 0.842 2.387 -17.165 1.00 0.00 C ATOM 714 OD1 ASP A 51 0.346 2.685 -16.058 1.00 0.00 O ATOM 715 OD2 ASP A 51 0.302 2.668 -18.255 1.00 0.00 O ATOM 0 H ASP A 51 0.051 0.450 -17.673 1.00 0.00 H new ATOM 0 HA ASP A 51 2.775 -0.388 -17.504 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.820 2.058 -16.418 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.655 1.812 -18.145 1.00 0.00 H new ATOM 720 N GLN A 52 1.447 0.584 -14.635 1.00 0.00 N ATOM 721 CA GLN A 52 1.504 0.382 -13.192 1.00 0.00 C ATOM 722 C GLN A 52 0.154 0.680 -12.548 1.00 0.00 C ATOM 723 O GLN A 52 -0.825 0.967 -13.238 1.00 0.00 O ATOM 724 CB GLN A 52 2.584 1.270 -12.573 1.00 0.00 C ATOM 725 CG GLN A 52 3.979 0.999 -13.115 1.00 0.00 C ATOM 726 CD GLN A 52 4.666 -0.152 -12.406 1.00 0.00 C ATOM 727 OE1 GLN A 52 4.015 -1.087 -11.941 1.00 0.00 O ATOM 728 NE2 GLN A 52 5.990 -0.089 -12.321 1.00 0.00 N ATOM 0 H GLN A 52 0.835 1.345 -14.931 1.00 0.00 H new ATOM 0 HA GLN A 52 1.753 -0.663 -13.006 1.00 0.00 H new ATOM 0 HB2 GLN A 52 2.330 2.315 -12.752 1.00 0.00 H new ATOM 0 HB3 GLN A 52 2.588 1.124 -11.493 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.914 0.778 -14.180 1.00 0.00 H new ATOM 0 HG3 GLN A 52 4.586 1.899 -13.012 1.00 0.00 H new ATOM 0 HE21 GLN A 52 6.489 0.705 -12.721 1.00 0.00 H new ATOM 0 HE22 GLN A 52 6.507 -0.835 -11.856 1.00 0.00 H new ATOM 737 N TYR A 53 0.108 0.608 -11.222 1.00 0.00 N ATOM 738 CA TYR A 53 -1.122 0.867 -10.485 1.00 0.00 C ATOM 739 C TYR A 53 -1.171 2.311 -9.996 1.00 0.00 C ATOM 740 O TYR A 53 -0.168 2.856 -9.532 1.00 0.00 O ATOM 741 CB TYR A 53 -1.241 -0.090 -9.297 1.00 0.00 C ATOM 742 CG TYR A 53 -0.766 -1.493 -9.600 1.00 0.00 C ATOM 743 CD1 TYR A 53 -1.231 -2.178 -10.716 1.00 0.00 C ATOM 744 CD2 TYR A 53 0.145 -2.134 -8.770 1.00 0.00 C ATOM 745 CE1 TYR A 53 -0.800 -3.461 -10.997 1.00 0.00 C ATOM 746 CE2 TYR A 53 0.582 -3.415 -9.044 1.00 0.00 C ATOM 747 CZ TYR A 53 0.106 -4.075 -10.158 1.00 0.00 C ATOM 748 OH TYR A 53 0.538 -5.352 -10.433 1.00 0.00 O ATOM 0 H TYR A 53 0.909 0.372 -10.636 1.00 0.00 H new ATOM 0 HA TYR A 53 -1.961 0.703 -11.161 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.664 0.307 -8.462 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.282 -0.129 -8.976 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -1.941 -1.700 -11.375 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.518 -1.622 -7.895 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -1.171 -3.980 -11.869 1.00 0.00 H new ATOM 0 HE2 TYR A 53 1.293 -3.898 -8.390 1.00 0.00 H new ATOM 0 HH TYR A 53 0.890 -5.761 -9.615 1.00 0.00 H new ATOM 758 N TYR A 54 -2.344 2.926 -10.102 1.00 0.00 N ATOM 759 CA TYR A 54 -2.524 4.307 -9.672 1.00 0.00 C ATOM 760 C TYR A 54 -3.751 4.443 -8.776 1.00 0.00 C ATOM 761 O TYR A 54 -4.801 3.860 -9.047 1.00 0.00 O ATOM 762 CB TYR A 54 -2.663 5.227 -10.887 1.00 0.00 C ATOM 763 CG TYR A 54 -1.398 5.338 -11.709 1.00 0.00 C ATOM 764 CD1 TYR A 54 -1.055 4.354 -12.628 1.00 0.00 C ATOM 765 CD2 TYR A 54 -0.547 6.427 -11.567 1.00 0.00 C ATOM 766 CE1 TYR A 54 0.099 4.450 -13.381 1.00 0.00 C ATOM 767 CE2 TYR A 54 0.609 6.532 -12.316 1.00 0.00 C ATOM 768 CZ TYR A 54 0.927 5.542 -13.222 1.00 0.00 C ATOM 769 OH TYR A 54 2.078 5.643 -13.970 1.00 0.00 O ATOM 0 H TYR A 54 -3.184 2.490 -10.482 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.644 4.600 -9.100 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -3.468 4.857 -11.522 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.955 6.221 -10.548 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -1.702 3.499 -12.756 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -0.793 7.205 -10.859 1.00 0.00 H new ATOM 0 HE1 TYR A 54 0.351 3.675 -14.090 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.260 7.385 -12.193 1.00 0.00 H new ATOM 0 HH TYR A 54 2.547 6.472 -13.738 1.00 0.00 H new ATOM 779 N CYS A 55 -3.611 5.219 -7.706 1.00 0.00 N ATOM 780 CA CYS A 55 -4.705 5.433 -6.767 1.00 0.00 C ATOM 781 C CYS A 55 -5.711 6.437 -7.325 1.00 0.00 C ATOM 782 O CYS A 55 -5.350 7.337 -8.083 1.00 0.00 O ATOM 783 CB CYS A 55 -4.164 5.929 -5.425 1.00 0.00 C ATOM 784 SG CYS A 55 -3.631 7.671 -5.435 1.00 0.00 S ATOM 0 H CYS A 55 -2.749 5.710 -7.468 1.00 0.00 H new ATOM 0 HA CYS A 55 -5.213 4.481 -6.616 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -4.935 5.801 -4.665 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.320 5.304 -5.132 1.00 0.00 H new ATOM 0 HG CYS A 55 -2.556 7.800 -4.715 1.00 0.00 H new ATOM 789 N VAL A 56 -6.974 6.276 -6.942 1.00 0.00 N ATOM 790 CA VAL A 56 -8.031 7.168 -7.402 1.00 0.00 C ATOM 791 C VAL A 56 -7.602 8.627 -7.300 1.00 0.00 C ATOM 792 O VAL A 56 -7.911 9.438 -8.174 1.00 0.00 O ATOM 793 CB VAL A 56 -9.326 6.967 -6.592 1.00 0.00 C ATOM 794 CG1 VAL A 56 -9.054 7.120 -5.103 1.00 0.00 C ATOM 795 CG2 VAL A 56 -10.397 7.946 -7.050 1.00 0.00 C ATOM 0 H VAL A 56 -7.289 5.536 -6.315 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.222 6.921 -8.446 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.691 5.955 -6.768 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -9.980 6.975 -4.547 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -8.322 6.376 -4.789 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -8.665 8.119 -4.905 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -11.305 7.790 -6.468 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -10.043 8.967 -6.905 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -10.611 7.783 -8.106 1.00 0.00 H new ATOM 805 N ASP A 57 -6.888 8.955 -6.229 1.00 0.00 N ATOM 806 CA ASP A 57 -6.414 10.317 -6.014 1.00 0.00 C ATOM 807 C ASP A 57 -5.470 10.747 -7.132 1.00 0.00 C ATOM 808 O ASP A 57 -5.431 11.918 -7.510 1.00 0.00 O ATOM 809 CB ASP A 57 -5.707 10.426 -4.662 1.00 0.00 C ATOM 810 CG ASP A 57 -5.805 11.817 -4.067 1.00 0.00 C ATOM 811 OD1 ASP A 57 -5.556 12.796 -4.802 1.00 0.00 O ATOM 812 OD2 ASP A 57 -6.133 11.927 -2.867 1.00 0.00 O ATOM 0 H ASP A 57 -6.625 8.296 -5.496 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.278 10.981 -6.018 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.142 9.706 -3.969 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.657 10.159 -4.782 1.00 0.00 H new ATOM 817 N CYS A 58 -4.708 9.793 -7.656 1.00 0.00 N ATOM 818 CA CYS A 58 -3.762 10.072 -8.730 1.00 0.00 C ATOM 819 C CYS A 58 -4.434 9.946 -10.094 1.00 0.00 C ATOM 820 O CYS A 58 -4.438 10.889 -10.885 1.00 0.00 O ATOM 821 CB CYS A 58 -2.568 9.119 -8.647 1.00 0.00 C ATOM 822 SG CYS A 58 -1.390 9.516 -7.315 1.00 0.00 S ATOM 0 H CYS A 58 -4.727 8.819 -7.354 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.409 11.097 -8.612 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -2.937 8.104 -8.501 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -2.040 9.132 -9.600 1.00 0.00 H new ATOM 0 HG CYS A 58 -1.807 8.998 -6.198 1.00 0.00 H new ATOM 827 N TYR A 59 -5.002 8.775 -10.361 1.00 0.00 N ATOM 828 CA TYR A 59 -5.675 8.523 -11.629 1.00 0.00 C ATOM 829 C TYR A 59 -6.451 9.755 -12.088 1.00 0.00 C ATOM 830 O TYR A 59 -6.321 10.196 -13.230 1.00 0.00 O ATOM 831 CB TYR A 59 -6.622 7.329 -11.500 1.00 0.00 C ATOM 832 CG TYR A 59 -6.871 6.610 -12.806 1.00 0.00 C ATOM 833 CD1 TYR A 59 -5.974 5.661 -13.281 1.00 0.00 C ATOM 834 CD2 TYR A 59 -8.003 6.878 -13.566 1.00 0.00 C ATOM 835 CE1 TYR A 59 -6.196 5.002 -14.475 1.00 0.00 C ATOM 836 CE2 TYR A 59 -8.235 6.223 -14.759 1.00 0.00 C ATOM 837 CZ TYR A 59 -7.329 5.286 -15.210 1.00 0.00 C ATOM 838 OH TYR A 59 -7.555 4.631 -16.399 1.00 0.00 O ATOM 0 H TYR A 59 -5.009 7.985 -9.716 1.00 0.00 H new ATOM 0 HA TYR A 59 -4.914 8.295 -12.376 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -6.208 6.624 -10.780 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.574 7.673 -11.097 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.088 5.435 -12.707 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -8.714 7.612 -13.217 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.487 4.269 -14.831 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -9.121 6.443 -15.336 1.00 0.00 H new ATOM 0 HH TYR A 59 -8.396 4.945 -16.791 1.00 0.00 H new ATOM 848 N LYS A 60 -7.258 10.306 -11.188 1.00 0.00 N ATOM 849 CA LYS A 60 -8.054 11.488 -11.496 1.00 0.00 C ATOM 850 C LYS A 60 -7.164 12.641 -11.948 1.00 0.00 C ATOM 851 O LYS A 60 -7.531 13.409 -12.837 1.00 0.00 O ATOM 852 CB LYS A 60 -8.872 11.910 -10.273 1.00 0.00 C ATOM 853 CG LYS A 60 -8.052 12.618 -9.208 1.00 0.00 C ATOM 854 CD LYS A 60 -8.732 12.558 -7.850 1.00 0.00 C ATOM 855 CE LYS A 60 -9.844 13.590 -7.738 1.00 0.00 C ATOM 856 NZ LYS A 60 -10.560 13.493 -6.436 1.00 0.00 N ATOM 0 H LYS A 60 -7.378 9.953 -10.239 1.00 0.00 H new ATOM 0 HA LYS A 60 -8.733 11.236 -12.311 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -9.679 12.568 -10.595 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -9.337 11.027 -9.835 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -7.065 12.160 -9.143 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -7.902 13.659 -9.495 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -9.142 11.561 -7.691 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -7.995 12.729 -7.065 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -9.424 14.590 -7.848 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -10.553 13.450 -8.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -11.310 14.212 -6.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -10.982 12.547 -6.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -9.888 13.652 -5.658 1.00 0.00 H new ATOM 870 N ASN A 61 -5.992 12.755 -11.331 1.00 0.00 N ATOM 871 CA ASN A 61 -5.050 13.815 -11.672 1.00 0.00 C ATOM 872 C ASN A 61 -4.405 13.553 -13.030 1.00 0.00 C ATOM 873 O ASN A 61 -4.322 14.447 -13.872 1.00 0.00 O ATOM 874 CB ASN A 61 -3.969 13.930 -10.595 1.00 0.00 C ATOM 875 CG ASN A 61 -4.457 14.666 -9.362 1.00 0.00 C ATOM 876 OD1 ASN A 61 -5.545 15.242 -9.360 1.00 0.00 O ATOM 877 ND2 ASN A 61 -3.651 14.650 -8.307 1.00 0.00 N ATOM 0 H ASN A 61 -5.672 12.127 -10.593 1.00 0.00 H new ATOM 0 HA ASN A 61 -5.601 14.754 -11.726 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -3.636 12.932 -10.311 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -3.104 14.450 -11.006 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -3.925 15.128 -7.449 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -2.758 14.159 -8.355 1.00 0.00 H new ATOM 884 N PHE A 62 -3.949 12.322 -13.235 1.00 0.00 N ATOM 885 CA PHE A 62 -3.311 11.942 -14.490 1.00 0.00 C ATOM 886 C PHE A 62 -4.291 12.054 -15.654 1.00 0.00 C ATOM 887 O PHE A 62 -4.039 12.768 -16.625 1.00 0.00 O ATOM 888 CB PHE A 62 -2.770 10.513 -14.400 1.00 0.00 C ATOM 889 CG PHE A 62 -2.131 10.033 -15.671 1.00 0.00 C ATOM 890 CD1 PHE A 62 -0.804 10.318 -15.946 1.00 0.00 C ATOM 891 CD2 PHE A 62 -2.859 9.296 -16.592 1.00 0.00 C ATOM 892 CE1 PHE A 62 -0.213 9.877 -17.115 1.00 0.00 C ATOM 893 CE2 PHE A 62 -2.273 8.853 -17.763 1.00 0.00 C ATOM 894 CZ PHE A 62 -0.949 9.144 -18.025 1.00 0.00 C ATOM 0 H PHE A 62 -4.009 11.570 -12.548 1.00 0.00 H new ATOM 0 HA PHE A 62 -2.482 12.627 -14.669 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -2.039 10.460 -13.593 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -3.586 9.840 -14.136 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -0.224 10.892 -15.238 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -3.895 9.065 -16.393 1.00 0.00 H new ATOM 0 HE1 PHE A 62 0.823 10.105 -17.317 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -2.851 8.279 -18.473 1.00 0.00 H new ATOM 0 HZ PHE A 62 -0.490 8.799 -18.940 1.00 0.00 H new ATOM 904 N VAL A 63 -5.410 11.344 -15.549 1.00 0.00 N ATOM 905 CA VAL A 63 -6.429 11.364 -16.591 1.00 0.00 C ATOM 906 C VAL A 63 -6.835 12.792 -16.936 1.00 0.00 C ATOM 907 O VAL A 63 -7.038 13.127 -18.103 1.00 0.00 O ATOM 908 CB VAL A 63 -7.681 10.573 -16.168 1.00 0.00 C ATOM 909 CG1 VAL A 63 -7.322 9.125 -15.868 1.00 0.00 C ATOM 910 CG2 VAL A 63 -8.341 11.227 -14.964 1.00 0.00 C ATOM 0 H VAL A 63 -5.634 10.748 -14.752 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.991 10.892 -17.470 1.00 0.00 H new ATOM 0 HB VAL A 63 -8.392 10.582 -16.994 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.219 8.582 -15.571 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -6.897 8.663 -16.759 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -6.593 9.091 -15.059 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.224 10.656 -14.678 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.638 11.249 -14.131 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -8.635 12.245 -15.219 1.00 0.00 H new