USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 458 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 3 TYR OH : rot 48:sc= -5.36! USER MOD Set 1.2: A 45 TYR OH : rot -2:sc= -2.16 USER MOD Set 2.1: A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 29 TYR OH : rot 180:sc= -0.607 USER MOD Set 3.1: A 8 ASN : amide:sc= -0.669 K(o=-0.69,f=-2.9!) USER MOD Set 3.2: A 13 LYS NZ :NH3+ -160:sc= -0.0255 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 30:sc= 0.156 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN :FLIP amide:sc= -1.23! C(o=-2.2!,f=-1.2!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -1.06 K(o=-1.1,f=-2.2) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot -152:sc= -1.21 USER MOD Single : A 44 THR OG1 : rot 61:sc= 0.48 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0911 USER MOD Single : A 50 LYS NZ :NH3+ 167:sc=-0.00514 (180deg=-0.135) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 54:sc= 0.384 USER MOD ----------------------------------------------------------------- ATOM 17 N THR A 2 4.941 -10.195 -3.057 1.00 0.00 N ATOM 18 CA THR A 2 5.546 -8.874 -3.158 1.00 0.00 C ATOM 19 C THR A 2 4.484 -7.781 -3.107 1.00 0.00 C ATOM 20 O THR A 2 3.552 -7.768 -3.910 1.00 0.00 O ATOM 21 CB THR A 2 6.351 -8.757 -4.453 1.00 0.00 C ATOM 22 OG1 THR A 2 7.282 -9.819 -4.563 1.00 0.00 O ATOM 23 CG2 THR A 2 7.121 -7.459 -4.563 1.00 0.00 C ATOM 0 HA THR A 2 6.215 -8.744 -2.308 1.00 0.00 H new ATOM 0 HB THR A 2 5.614 -8.793 -5.255 1.00 0.00 H new ATOM 0 HG1 THR A 2 6.933 -10.609 -4.100 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.670 -7.440 -5.504 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.426 -6.620 -4.532 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.822 -7.380 -3.732 1.00 0.00 H new ATOM 31 N TYR A 3 4.634 -6.866 -2.155 1.00 0.00 N ATOM 32 CA TYR A 3 3.690 -5.767 -1.993 1.00 0.00 C ATOM 33 C TYR A 3 4.244 -4.482 -2.600 1.00 0.00 C ATOM 34 O TYR A 3 5.434 -4.194 -2.486 1.00 0.00 O ATOM 35 CB TYR A 3 3.374 -5.556 -0.512 1.00 0.00 C ATOM 36 CG TYR A 3 2.048 -6.149 -0.101 1.00 0.00 C ATOM 37 CD1 TYR A 3 0.874 -5.420 -0.217 1.00 0.00 C ATOM 38 CD2 TYR A 3 1.970 -7.447 0.382 1.00 0.00 C ATOM 39 CE1 TYR A 3 -0.343 -5.967 0.143 1.00 0.00 C ATOM 40 CE2 TYR A 3 0.759 -8.003 0.739 1.00 0.00 C ATOM 41 CZ TYR A 3 -0.394 -7.260 0.618 1.00 0.00 C ATOM 42 OH TYR A 3 -1.605 -7.814 0.968 1.00 0.00 O ATOM 0 H TYR A 3 5.402 -6.864 -1.483 1.00 0.00 H new ATOM 0 HA TYR A 3 2.771 -6.026 -2.518 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.167 -6.001 0.090 1.00 0.00 H new ATOM 0 HB3 TYR A 3 3.371 -4.488 -0.296 1.00 0.00 H new ATOM 0 HD1 TYR A 3 0.911 -4.409 -0.595 1.00 0.00 H new ATOM 0 HD2 TYR A 3 2.872 -8.032 0.480 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.248 -5.385 0.053 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.715 -9.016 1.111 1.00 0.00 H new ATOM 0 HH TYR A 3 -2.257 -7.651 0.255 1.00 0.00 H new ATOM 52 N LYS A 4 3.372 -3.711 -3.246 1.00 0.00 N ATOM 53 CA LYS A 4 3.781 -2.456 -3.872 1.00 0.00 C ATOM 54 C LYS A 4 3.065 -1.263 -3.245 1.00 0.00 C ATOM 55 O LYS A 4 1.845 -1.280 -3.075 1.00 0.00 O ATOM 56 CB LYS A 4 3.499 -2.500 -5.372 1.00 0.00 C ATOM 57 CG LYS A 4 4.515 -1.733 -6.204 1.00 0.00 C ATOM 58 CD LYS A 4 4.352 -2.018 -7.690 1.00 0.00 C ATOM 59 CE LYS A 4 4.166 -0.739 -8.489 1.00 0.00 C ATOM 60 NZ LYS A 4 3.602 -1.007 -9.842 1.00 0.00 N ATOM 0 H LYS A 4 2.382 -3.932 -3.349 1.00 0.00 H new ATOM 0 HA LYS A 4 4.852 -2.334 -3.708 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.483 -3.539 -5.700 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.506 -2.092 -5.559 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.401 -0.664 -6.023 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.523 -2.004 -5.889 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.229 -2.552 -8.057 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.493 -2.671 -7.843 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.503 -0.065 -7.946 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.125 -0.231 -8.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.490 -0.110 -10.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.246 -1.630 -10.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.675 -1.469 -9.746 1.00 0.00 H new ATOM 74 N LEU A 5 3.831 -0.227 -2.913 1.00 0.00 N ATOM 75 CA LEU A 5 3.266 0.980 -2.316 1.00 0.00 C ATOM 76 C LEU A 5 3.679 2.218 -3.107 1.00 0.00 C ATOM 77 O LEU A 5 4.839 2.364 -3.487 1.00 0.00 O ATOM 78 CB LEU A 5 3.705 1.122 -0.856 1.00 0.00 C ATOM 79 CG LEU A 5 3.325 2.447 -0.189 1.00 0.00 C ATOM 80 CD1 LEU A 5 1.818 2.539 -0.009 1.00 0.00 C ATOM 81 CD2 LEU A 5 4.036 2.596 1.149 1.00 0.00 C ATOM 0 H LEU A 5 4.842 -0.199 -3.047 1.00 0.00 H new ATOM 0 HA LEU A 5 2.180 0.891 -2.346 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.269 0.305 -0.281 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.788 1.005 -0.805 1.00 0.00 H new ATOM 0 HG LEU A 5 3.644 3.263 -0.837 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.566 3.487 0.466 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.331 2.480 -0.982 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.476 1.716 0.618 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.753 3.544 1.608 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.750 1.775 1.806 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.114 2.576 0.992 1.00 0.00 H new ATOM 93 N ILE A 6 2.719 3.103 -3.348 1.00 0.00 N ATOM 94 CA ILE A 6 2.980 4.329 -4.092 1.00 0.00 C ATOM 95 C ILE A 6 2.340 5.533 -3.404 1.00 0.00 C ATOM 96 O ILE A 6 1.178 5.485 -3.005 1.00 0.00 O ATOM 97 CB ILE A 6 2.457 4.228 -5.545 1.00 0.00 C ATOM 98 CG1 ILE A 6 2.386 5.614 -6.197 1.00 0.00 C ATOM 99 CG2 ILE A 6 1.093 3.553 -5.580 1.00 0.00 C ATOM 100 CD1 ILE A 6 2.154 5.571 -7.690 1.00 0.00 C ATOM 0 H ILE A 6 1.753 2.994 -3.039 1.00 0.00 H new ATOM 0 HA ILE A 6 4.061 4.465 -4.117 1.00 0.00 H new ATOM 0 HB ILE A 6 3.158 3.618 -6.114 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.584 6.185 -5.730 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.315 6.148 -5.998 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.744 3.492 -6.611 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.173 2.549 -5.164 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.384 4.134 -4.990 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.115 6.587 -8.082 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.969 5.028 -8.169 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.210 5.066 -7.897 1.00 0.00 H new ATOM 112 N LEU A 7 3.106 6.612 -3.280 1.00 0.00 N ATOM 113 CA LEU A 7 2.605 7.828 -2.650 1.00 0.00 C ATOM 114 C LEU A 7 2.850 9.045 -3.537 1.00 0.00 C ATOM 115 O LEU A 7 3.945 9.225 -4.072 1.00 0.00 O ATOM 116 CB LEU A 7 3.262 8.042 -1.285 1.00 0.00 C ATOM 117 CG LEU A 7 3.135 6.869 -0.309 1.00 0.00 C ATOM 118 CD1 LEU A 7 4.505 6.288 0.018 1.00 0.00 C ATOM 119 CD2 LEU A 7 2.428 7.307 0.964 1.00 0.00 C ATOM 0 H LEU A 7 4.071 6.669 -3.606 1.00 0.00 H new ATOM 0 HA LEU A 7 1.531 7.709 -2.511 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.320 8.253 -1.438 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.824 8.927 -0.823 1.00 0.00 H new ATOM 0 HG LEU A 7 2.538 6.092 -0.787 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.391 5.456 0.713 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.978 5.934 -0.898 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.128 7.058 0.473 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.347 6.460 1.645 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.999 8.103 1.442 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.431 7.672 0.719 1.00 0.00 H new ATOM 131 N ASN A 8 1.825 9.877 -3.687 1.00 0.00 N ATOM 132 CA ASN A 8 1.931 11.078 -4.510 1.00 0.00 C ATOM 133 C ASN A 8 1.809 12.336 -3.654 1.00 0.00 C ATOM 134 O ASN A 8 0.789 12.561 -3.002 1.00 0.00 O ATOM 135 CB ASN A 8 0.851 11.079 -5.595 1.00 0.00 C ATOM 136 CG ASN A 8 0.797 9.772 -6.359 1.00 0.00 C ATOM 137 OD1 ASN A 8 0.647 8.700 -5.773 1.00 0.00 O ATOM 138 ND2 ASN A 8 0.921 9.854 -7.678 1.00 0.00 N ATOM 0 H ASN A 8 0.913 9.743 -3.251 1.00 0.00 H new ATOM 0 HA ASN A 8 2.912 11.076 -4.985 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.120 11.269 -5.137 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.040 11.896 -6.291 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.894 9.008 -8.246 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.044 10.764 -8.123 1.00 0.00 H new ATOM 145 N LEU A 9 2.858 13.152 -3.661 1.00 0.00 N ATOM 146 CA LEU A 9 2.871 14.390 -2.888 1.00 0.00 C ATOM 147 C LEU A 9 2.602 15.591 -3.784 1.00 0.00 C ATOM 148 O LEU A 9 2.396 15.445 -4.989 1.00 0.00 O ATOM 149 CB LEU A 9 4.215 14.547 -2.172 1.00 0.00 C ATOM 150 CG LEU A 9 4.212 14.208 -0.683 1.00 0.00 C ATOM 151 CD1 LEU A 9 5.562 14.511 -0.057 1.00 0.00 C ATOM 152 CD2 LEU A 9 3.104 14.970 0.040 1.00 0.00 C ATOM 0 H LEU A 9 3.711 12.979 -4.193 1.00 0.00 H new ATOM 0 HA LEU A 9 2.077 14.340 -2.142 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.948 13.912 -2.670 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.552 15.577 -2.291 1.00 0.00 H new ATOM 0 HG LEU A 9 4.020 13.140 -0.579 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.535 14.261 1.004 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.333 13.919 -0.550 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.788 15.571 -0.175 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.119 14.715 1.100 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.263 16.042 -0.077 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.138 14.698 -0.385 1.00 0.00 H new ATOM 164 N LYS A 10 2.612 16.782 -3.192 1.00 0.00 N ATOM 165 CA LYS A 10 2.369 18.007 -3.934 1.00 0.00 C ATOM 166 C LYS A 10 3.688 18.596 -4.440 1.00 0.00 C ATOM 167 O LYS A 10 3.950 19.793 -4.265 1.00 0.00 O ATOM 168 CB LYS A 10 1.640 19.023 -3.055 1.00 0.00 C ATOM 169 CG LYS A 10 0.693 19.925 -3.828 1.00 0.00 C ATOM 170 CD LYS A 10 0.518 21.274 -3.142 1.00 0.00 C ATOM 171 CE LYS A 10 -0.933 21.699 -3.110 1.00 0.00 C ATOM 172 NZ LYS A 10 -1.141 22.906 -2.258 1.00 0.00 N ATOM 0 H LYS A 10 2.787 16.921 -2.197 1.00 0.00 H new ATOM 0 HA LYS A 10 1.741 17.772 -4.793 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.077 18.490 -2.289 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.376 19.640 -2.539 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.076 20.076 -4.837 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.277 19.437 -3.925 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.904 21.218 -2.124 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.107 22.028 -3.665 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.272 21.908 -4.125 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.543 20.879 -2.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.148 23.165 -2.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.841 22.699 -1.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.579 23.697 -2.633 1.00 0.00 H new ATOM 186 N GLN A 11 4.498 17.763 -5.069 1.00 0.00 N ATOM 187 CA GLN A 11 5.788 18.207 -5.602 1.00 0.00 C ATOM 188 C GLN A 11 6.497 17.062 -6.316 1.00 0.00 C ATOM 189 O GLN A 11 7.115 17.263 -7.368 1.00 0.00 O ATOM 190 CB GLN A 11 6.670 18.748 -4.477 1.00 0.00 C ATOM 191 CG GLN A 11 6.669 17.873 -3.228 1.00 0.00 C ATOM 192 CD GLN A 11 6.257 18.639 -1.986 1.00 0.00 C ATOM 193 OE1 GLN A 11 5.716 17.919 -1.008 1.00 0.00 O flip ATOM 194 NE2 GLN A 11 6.414 19.856 -1.905 1.00 0.00 N flip ATOM 0 H GLN A 11 4.292 16.776 -5.226 1.00 0.00 H new ATOM 0 HA GLN A 11 5.604 19.005 -6.321 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.692 18.845 -4.842 1.00 0.00 H new ATOM 0 HB3 GLN A 11 6.331 19.749 -4.210 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.989 17.034 -3.376 1.00 0.00 H new ATOM 0 HG3 GLN A 11 7.665 17.455 -3.080 1.00 0.00 H new ATOM 0 HE21 GLN A 11 6.834 20.369 -2.680 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.124 20.353 -1.062 1.00 0.00 H new ATOM 203 N ALA A 12 6.410 15.866 -5.741 1.00 0.00 N ATOM 204 CA ALA A 12 7.048 14.690 -6.325 1.00 0.00 C ATOM 205 C ALA A 12 6.322 13.416 -5.922 1.00 0.00 C ATOM 206 O ALA A 12 5.797 13.317 -4.815 1.00 0.00 O ATOM 207 CB ALA A 12 8.512 14.626 -5.913 1.00 0.00 C ATOM 0 H ALA A 12 5.905 15.686 -4.873 1.00 0.00 H new ATOM 0 HA ALA A 12 6.993 14.776 -7.410 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.976 13.744 -6.355 1.00 0.00 H new ATOM 0 HB2 ALA A 12 9.028 15.521 -6.262 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.582 14.567 -4.827 1.00 0.00 H new ATOM 213 N LYS A 13 6.301 12.440 -6.824 1.00 0.00 N ATOM 214 CA LYS A 13 5.638 11.166 -6.565 1.00 0.00 C ATOM 215 C LYS A 13 6.664 10.044 -6.427 1.00 0.00 C ATOM 216 O LYS A 13 7.480 9.824 -7.324 1.00 0.00 O ATOM 217 CB LYS A 13 4.651 10.836 -7.686 1.00 0.00 C ATOM 218 CG LYS A 13 3.747 12.004 -8.058 1.00 0.00 C ATOM 219 CD LYS A 13 3.611 12.149 -9.567 1.00 0.00 C ATOM 220 CE LYS A 13 2.880 10.959 -10.176 1.00 0.00 C ATOM 221 NZ LYS A 13 1.474 11.291 -10.528 1.00 0.00 N ATOM 0 H LYS A 13 6.737 12.507 -7.744 1.00 0.00 H new ATOM 0 HA LYS A 13 5.088 11.255 -5.628 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.207 10.521 -8.569 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.034 9.991 -7.380 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.762 11.857 -7.616 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.151 12.925 -7.638 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.071 13.067 -9.799 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.600 12.239 -10.016 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.409 10.627 -11.069 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.891 10.127 -9.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.921 10.414 -10.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.062 11.889 -9.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.454 11.802 -11.433 1.00 0.00 H new ATOM 235 N GLU A 14 6.625 9.349 -5.300 1.00 0.00 N ATOM 236 CA GLU A 14 7.554 8.251 -5.046 1.00 0.00 C ATOM 237 C GLU A 14 6.802 6.946 -4.805 1.00 0.00 C ATOM 238 O GLU A 14 5.778 6.923 -4.121 1.00 0.00 O ATOM 239 CB GLU A 14 8.444 8.568 -3.839 1.00 0.00 C ATOM 240 CG GLU A 14 8.753 10.046 -3.665 1.00 0.00 C ATOM 241 CD GLU A 14 9.391 10.356 -2.323 1.00 0.00 C ATOM 242 OE1 GLU A 14 10.621 10.213 -2.203 1.00 0.00 O ATOM 243 OE2 GLU A 14 8.650 10.730 -1.387 1.00 0.00 O ATOM 0 H GLU A 14 5.961 9.523 -4.545 1.00 0.00 H new ATOM 0 HA GLU A 14 8.182 8.133 -5.929 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.956 8.201 -2.936 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.382 8.021 -3.939 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.420 10.370 -4.464 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.832 10.620 -3.766 1.00 0.00 H new ATOM 250 N GLU A 15 7.320 5.861 -5.372 1.00 0.00 N ATOM 251 CA GLU A 15 6.706 4.546 -5.219 1.00 0.00 C ATOM 252 C GLU A 15 7.774 3.459 -5.138 1.00 0.00 C ATOM 253 O GLU A 15 8.795 3.530 -5.820 1.00 0.00 O ATOM 254 CB GLU A 15 5.759 4.265 -6.388 1.00 0.00 C ATOM 255 CG GLU A 15 6.371 4.552 -7.750 1.00 0.00 C ATOM 256 CD GLU A 15 6.105 3.451 -8.757 1.00 0.00 C ATOM 257 OE1 GLU A 15 5.154 2.671 -8.541 1.00 0.00 O ATOM 258 OE2 GLU A 15 6.847 3.369 -9.756 1.00 0.00 O ATOM 0 H GLU A 15 8.165 5.866 -5.943 1.00 0.00 H new ATOM 0 HA GLU A 15 6.135 4.540 -4.291 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.450 3.221 -6.351 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.859 4.869 -6.269 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.972 5.492 -8.132 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.447 4.684 -7.639 1.00 0.00 H new ATOM 265 N ALA A 16 7.532 2.456 -4.300 1.00 0.00 N ATOM 266 CA ALA A 16 8.479 1.360 -4.134 1.00 0.00 C ATOM 267 C ALA A 16 7.763 0.021 -3.984 1.00 0.00 C ATOM 268 O ALA A 16 6.545 -0.026 -3.812 1.00 0.00 O ATOM 269 CB ALA A 16 9.376 1.617 -2.931 1.00 0.00 C ATOM 0 H ALA A 16 6.691 2.380 -3.727 1.00 0.00 H new ATOM 0 HA ALA A 16 9.094 1.310 -5.033 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.079 0.791 -2.818 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.928 2.545 -3.080 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.765 1.699 -2.032 1.00 0.00 H new ATOM 275 N ILE A 17 8.530 -1.062 -4.050 1.00 0.00 N ATOM 276 CA ILE A 17 7.975 -2.404 -3.922 1.00 0.00 C ATOM 277 C ILE A 17 8.707 -3.195 -2.838 1.00 0.00 C ATOM 278 O ILE A 17 9.937 -3.183 -2.774 1.00 0.00 O ATOM 279 CB ILE A 17 8.052 -3.172 -5.257 1.00 0.00 C ATOM 280 CG1 ILE A 17 7.349 -4.528 -5.136 1.00 0.00 C ATOM 281 CG2 ILE A 17 9.500 -3.357 -5.685 1.00 0.00 C ATOM 282 CD1 ILE A 17 5.958 -4.543 -5.731 1.00 0.00 C ATOM 0 H ILE A 17 9.540 -1.036 -4.192 1.00 0.00 H new ATOM 0 HA ILE A 17 6.928 -2.295 -3.641 1.00 0.00 H new ATOM 0 HB ILE A 17 7.541 -2.586 -6.021 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.955 -5.288 -5.630 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.288 -4.804 -4.083 1.00 0.00 H new ATOM 0 HG21 ILE A 17 9.534 -3.901 -6.629 1.00 0.00 H new ATOM 0 HG22 ILE A 17 9.970 -2.381 -5.811 1.00 0.00 H new ATOM 0 HG23 ILE A 17 10.036 -3.921 -4.922 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.521 -5.534 -5.609 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.336 -3.807 -5.221 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.013 -4.298 -6.792 1.00 0.00 H new ATOM 294 N LYS A 18 7.944 -3.873 -1.988 1.00 0.00 N ATOM 295 CA LYS A 18 8.518 -4.664 -0.903 1.00 0.00 C ATOM 296 C LYS A 18 8.002 -6.100 -0.942 1.00 0.00 C ATOM 297 O LYS A 18 7.116 -6.430 -1.729 1.00 0.00 O ATOM 298 CB LYS A 18 8.186 -4.037 0.457 1.00 0.00 C ATOM 299 CG LYS A 18 8.081 -2.517 0.437 1.00 0.00 C ATOM 300 CD LYS A 18 9.381 -1.861 0.877 1.00 0.00 C ATOM 301 CE LYS A 18 10.445 -1.953 -0.205 1.00 0.00 C ATOM 302 NZ LYS A 18 11.804 -1.668 0.330 1.00 0.00 N ATOM 0 H LYS A 18 6.925 -3.891 -2.029 1.00 0.00 H new ATOM 0 HA LYS A 18 9.600 -4.675 -1.038 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.243 -4.450 0.814 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.953 -4.327 1.175 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.826 -2.182 -0.569 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.271 -2.199 1.094 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.198 -0.814 1.120 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.743 -2.341 1.786 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.430 -2.950 -0.646 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.213 -1.248 -1.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.502 -1.741 -0.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.826 -0.707 0.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.036 -2.357 1.074 1.00 0.00 H new ATOM 316 N GLU A 19 8.563 -6.948 -0.087 1.00 0.00 N ATOM 317 CA GLU A 19 8.159 -8.348 -0.016 1.00 0.00 C ATOM 318 C GLU A 19 7.522 -8.657 1.336 1.00 0.00 C ATOM 319 O GLU A 19 8.131 -8.434 2.383 1.00 0.00 O ATOM 320 CB GLU A 19 9.363 -9.262 -0.247 1.00 0.00 C ATOM 321 CG GLU A 19 10.570 -8.905 0.605 1.00 0.00 C ATOM 322 CD GLU A 19 11.575 -10.037 0.696 1.00 0.00 C ATOM 323 OE1 GLU A 19 12.181 -10.378 -0.340 1.00 0.00 O ATOM 324 OE2 GLU A 19 11.758 -10.579 1.805 1.00 0.00 O ATOM 0 H GLU A 19 9.301 -6.690 0.568 1.00 0.00 H new ATOM 0 HA GLU A 19 7.422 -8.530 -0.798 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.073 -10.292 -0.038 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.645 -9.218 -1.299 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.057 -8.024 0.187 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.236 -8.639 1.608 1.00 0.00 H new ATOM 331 N LEU A 20 6.294 -9.164 1.308 1.00 0.00 N ATOM 332 CA LEU A 20 5.574 -9.496 2.534 1.00 0.00 C ATOM 333 C LEU A 20 4.752 -10.771 2.356 1.00 0.00 C ATOM 334 O LEU A 20 4.857 -11.443 1.332 1.00 0.00 O ATOM 335 CB LEU A 20 4.669 -8.330 2.939 1.00 0.00 C ATOM 336 CG LEU A 20 5.408 -7.032 3.285 1.00 0.00 C ATOM 337 CD1 LEU A 20 4.722 -5.834 2.647 1.00 0.00 C ATOM 338 CD2 LEU A 20 5.498 -6.855 4.794 1.00 0.00 C ATOM 0 H LEU A 20 5.776 -9.354 0.450 1.00 0.00 H new ATOM 0 HA LEU A 20 6.302 -9.673 3.326 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.973 -8.129 2.125 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.073 -8.633 3.800 1.00 0.00 H new ATOM 0 HG LEU A 20 6.419 -7.098 2.884 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.263 -4.924 2.906 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.712 -5.955 1.564 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.698 -5.763 3.013 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.026 -5.929 5.021 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.494 -6.813 5.216 1.00 0.00 H new ATOM 0 HD23 LEU A 20 6.039 -7.696 5.227 1.00 0.00 H new ATOM 350 N VAL A 21 3.940 -11.112 3.359 1.00 0.00 N ATOM 351 CA VAL A 21 3.121 -12.320 3.288 1.00 0.00 C ATOM 352 C VAL A 21 1.660 -11.990 2.993 1.00 0.00 C ATOM 353 O VAL A 21 1.039 -12.600 2.121 1.00 0.00 O ATOM 354 CB VAL A 21 3.205 -13.142 4.591 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.632 -13.610 4.832 1.00 0.00 C ATOM 356 CG2 VAL A 21 2.695 -12.336 5.776 1.00 0.00 C ATOM 0 H VAL A 21 3.834 -10.575 4.220 1.00 0.00 H new ATOM 0 HA VAL A 21 3.521 -12.917 2.469 1.00 0.00 H new ATOM 0 HB VAL A 21 2.567 -14.019 4.483 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.674 -14.188 5.755 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.956 -14.233 3.998 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.289 -12.745 4.916 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.765 -12.938 6.682 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.299 -11.436 5.891 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.655 -12.056 5.605 1.00 0.00 H new ATOM 366 N ASP A 22 1.118 -11.022 3.722 1.00 0.00 N ATOM 367 CA ASP A 22 -0.268 -10.607 3.539 1.00 0.00 C ATOM 368 C ASP A 22 -0.373 -9.089 3.570 1.00 0.00 C ATOM 369 O ASP A 22 0.638 -8.390 3.625 1.00 0.00 O ATOM 370 CB ASP A 22 -1.153 -11.214 4.630 1.00 0.00 C ATOM 371 CG ASP A 22 -2.527 -11.600 4.113 1.00 0.00 C ATOM 372 OD1 ASP A 22 -2.681 -12.741 3.633 1.00 0.00 O ATOM 373 OD2 ASP A 22 -3.445 -10.757 4.191 1.00 0.00 O ATOM 0 H ASP A 22 1.618 -10.508 4.447 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.611 -10.965 2.568 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.663 -12.095 5.043 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.262 -10.499 5.445 1.00 0.00 H new ATOM 378 N ALA A 23 -1.598 -8.575 3.541 1.00 0.00 N ATOM 379 CA ALA A 23 -1.808 -7.135 3.578 1.00 0.00 C ATOM 380 C ALA A 23 -1.729 -6.617 5.004 1.00 0.00 C ATOM 381 O ALA A 23 -1.284 -5.495 5.241 1.00 0.00 O ATOM 382 CB ALA A 23 -3.138 -6.764 2.947 1.00 0.00 C ATOM 0 H ALA A 23 -2.453 -9.130 3.492 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.015 -6.664 2.997 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.271 -5.683 2.987 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.152 -7.093 1.908 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.947 -7.250 3.492 1.00 0.00 H new ATOM 388 N ALA A 24 -2.141 -7.448 5.957 1.00 0.00 N ATOM 389 CA ALA A 24 -2.088 -7.066 7.358 1.00 0.00 C ATOM 390 C ALA A 24 -0.674 -6.644 7.718 1.00 0.00 C ATOM 391 O ALA A 24 -0.453 -5.587 8.316 1.00 0.00 O ATOM 392 CB ALA A 24 -2.546 -8.218 8.243 1.00 0.00 C ATOM 0 H ALA A 24 -2.512 -8.382 5.784 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.761 -6.225 7.524 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.500 -7.914 9.289 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.571 -8.487 7.988 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.895 -9.078 8.086 1.00 0.00 H new ATOM 398 N THR A 25 0.291 -7.468 7.320 1.00 0.00 N ATOM 399 CA THR A 25 1.689 -7.171 7.573 1.00 0.00 C ATOM 400 C THR A 25 2.133 -6.006 6.704 1.00 0.00 C ATOM 401 O THR A 25 2.810 -5.091 7.173 1.00 0.00 O ATOM 402 CB THR A 25 2.569 -8.404 7.314 1.00 0.00 C ATOM 403 OG1 THR A 25 3.806 -8.291 7.993 1.00 0.00 O ATOM 404 CG2 THR A 25 2.873 -8.638 5.850 1.00 0.00 C ATOM 0 H THR A 25 0.127 -8.343 6.823 1.00 0.00 H new ATOM 0 HA THR A 25 1.802 -6.895 8.622 1.00 0.00 H new ATOM 0 HB THR A 25 1.987 -9.248 7.684 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.350 -9.087 7.816 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.498 -9.525 5.745 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.941 -8.784 5.304 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.399 -7.774 5.445 1.00 0.00 H new ATOM 412 N ALA A 26 1.723 -6.030 5.437 1.00 0.00 N ATOM 413 CA ALA A 26 2.060 -4.955 4.517 1.00 0.00 C ATOM 414 C ALA A 26 1.655 -3.629 5.134 1.00 0.00 C ATOM 415 O ALA A 26 2.475 -2.738 5.326 1.00 0.00 O ATOM 416 CB ALA A 26 1.361 -5.163 3.179 1.00 0.00 C ATOM 0 H ALA A 26 1.161 -6.778 5.030 1.00 0.00 H new ATOM 0 HA ALA A 26 3.135 -4.953 4.336 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.623 -4.350 2.501 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.678 -6.112 2.747 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.282 -5.175 3.330 1.00 0.00 H new ATOM 422 N GLU A 27 0.380 -3.534 5.473 1.00 0.00 N ATOM 423 CA GLU A 27 -0.174 -2.351 6.105 1.00 0.00 C ATOM 424 C GLU A 27 0.721 -1.880 7.245 1.00 0.00 C ATOM 425 O GLU A 27 0.879 -0.682 7.468 1.00 0.00 O ATOM 426 CB GLU A 27 -1.564 -2.668 6.648 1.00 0.00 C ATOM 427 CG GLU A 27 -2.243 -1.490 7.328 1.00 0.00 C ATOM 428 CD GLU A 27 -3.311 -1.921 8.313 1.00 0.00 C ATOM 429 OE1 GLU A 27 -2.956 -2.522 9.348 1.00 0.00 O ATOM 430 OE2 GLU A 27 -4.503 -1.655 8.051 1.00 0.00 O ATOM 0 H GLU A 27 -0.301 -4.278 5.317 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.238 -1.557 5.361 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -2.193 -3.014 5.828 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.487 -3.490 7.359 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -1.493 -0.894 7.849 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.691 -0.847 6.570 1.00 0.00 H new ATOM 437 N LYS A 28 1.308 -2.833 7.959 1.00 0.00 N ATOM 438 CA LYS A 28 2.192 -2.505 9.072 1.00 0.00 C ATOM 439 C LYS A 28 3.468 -1.854 8.551 1.00 0.00 C ATOM 440 O LYS A 28 3.860 -0.775 8.997 1.00 0.00 O ATOM 441 CB LYS A 28 2.530 -3.759 9.877 1.00 0.00 C ATOM 442 CG LYS A 28 2.455 -3.553 11.382 1.00 0.00 C ATOM 443 CD LYS A 28 3.732 -4.004 12.075 1.00 0.00 C ATOM 444 CE LYS A 28 4.835 -2.965 11.947 1.00 0.00 C ATOM 445 NZ LYS A 28 5.623 -2.831 13.203 1.00 0.00 N ATOM 0 H LYS A 28 1.190 -3.832 7.790 1.00 0.00 H new ATOM 0 HA LYS A 28 1.678 -1.803 9.728 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.846 -4.559 9.593 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.534 -4.091 9.613 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.277 -2.499 11.597 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.607 -4.108 11.784 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.528 -4.191 13.129 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.068 -4.947 11.643 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.500 -3.242 11.129 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.397 -2.001 11.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.364 -2.113 13.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.993 -2.542 13.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.063 -3.744 13.436 1.00 0.00 H new ATOM 459 N TYR A 29 4.098 -2.521 7.595 1.00 0.00 N ATOM 460 CA TYR A 29 5.325 -2.025 6.990 1.00 0.00 C ATOM 461 C TYR A 29 5.051 -0.812 6.106 1.00 0.00 C ATOM 462 O TYR A 29 5.596 0.271 6.323 1.00 0.00 O ATOM 463 CB TYR A 29 5.973 -3.131 6.154 1.00 0.00 C ATOM 464 CG TYR A 29 7.250 -2.701 5.468 1.00 0.00 C ATOM 465 CD1 TYR A 29 7.213 -1.849 4.373 1.00 0.00 C ATOM 466 CD2 TYR A 29 8.487 -3.143 5.914 1.00 0.00 C ATOM 467 CE1 TYR A 29 8.370 -1.450 3.741 1.00 0.00 C ATOM 468 CE2 TYR A 29 9.653 -2.749 5.286 1.00 0.00 C ATOM 469 CZ TYR A 29 9.590 -1.901 4.200 1.00 0.00 C ATOM 470 OH TYR A 29 10.749 -1.505 3.574 1.00 0.00 O ATOM 0 H TYR A 29 3.777 -3.413 7.220 1.00 0.00 H new ATOM 0 HA TYR A 29 6.001 -1.722 7.790 1.00 0.00 H new ATOM 0 HB2 TYR A 29 6.186 -3.984 6.798 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.262 -3.470 5.401 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.260 -1.493 4.010 1.00 0.00 H new ATOM 0 HD2 TYR A 29 8.539 -3.805 6.765 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.322 -0.787 2.890 1.00 0.00 H new ATOM 0 HE2 TYR A 29 10.609 -3.103 5.644 1.00 0.00 H new ATOM 0 HH TYR A 29 11.519 -1.912 4.023 1.00 0.00 H new ATOM 480 N PHE A 30 4.212 -1.017 5.099 1.00 0.00 N ATOM 481 CA PHE A 30 3.858 0.029 4.150 1.00 0.00 C ATOM 482 C PHE A 30 3.408 1.309 4.850 1.00 0.00 C ATOM 483 O PHE A 30 3.897 2.395 4.536 1.00 0.00 O ATOM 484 CB PHE A 30 2.766 -0.486 3.201 1.00 0.00 C ATOM 485 CG PHE A 30 3.281 -0.996 1.872 1.00 0.00 C ATOM 486 CD1 PHE A 30 4.604 -0.804 1.483 1.00 0.00 C ATOM 487 CD2 PHE A 30 2.433 -1.672 1.008 1.00 0.00 C ATOM 488 CE1 PHE A 30 5.062 -1.274 0.270 1.00 0.00 C ATOM 489 CE2 PHE A 30 2.887 -2.141 -0.207 1.00 0.00 C ATOM 490 CZ PHE A 30 4.204 -1.942 -0.579 1.00 0.00 C ATOM 0 H PHE A 30 3.758 -1.912 4.918 1.00 0.00 H new ATOM 0 HA PHE A 30 4.749 0.281 3.575 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.220 -1.288 3.697 1.00 0.00 H new ATOM 0 HB3 PHE A 30 2.054 0.318 3.016 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.281 -0.279 2.141 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.403 -1.833 1.290 1.00 0.00 H new ATOM 0 HE1 PHE A 30 6.092 -1.119 -0.015 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.213 -2.664 -0.869 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.560 -2.308 -1.531 1.00 0.00 H new ATOM 500 N LYS A 31 2.482 1.190 5.795 1.00 0.00 N ATOM 501 CA LYS A 31 1.997 2.363 6.517 1.00 0.00 C ATOM 502 C LYS A 31 3.131 3.018 7.299 1.00 0.00 C ATOM 503 O LYS A 31 3.140 4.232 7.494 1.00 0.00 O ATOM 504 CB LYS A 31 0.856 1.989 7.460 1.00 0.00 C ATOM 505 CG LYS A 31 0.085 3.189 7.990 1.00 0.00 C ATOM 506 CD LYS A 31 -1.405 2.900 8.079 1.00 0.00 C ATOM 507 CE LYS A 31 -2.226 4.169 7.917 1.00 0.00 C ATOM 508 NZ LYS A 31 -3.656 3.871 7.627 1.00 0.00 N ATOM 0 H LYS A 31 2.056 0.307 6.077 1.00 0.00 H new ATOM 0 HA LYS A 31 1.619 3.076 5.784 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.166 1.327 6.937 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.261 1.427 8.302 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.464 3.459 8.976 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.252 4.047 7.338 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.685 2.183 7.308 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.631 2.439 9.040 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.157 4.765 8.827 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.809 4.771 7.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.182 4.762 7.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.725 3.324 6.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.061 3.319 8.410 1.00 0.00 H new ATOM 522 N LEU A 32 4.091 2.207 7.736 1.00 0.00 N ATOM 523 CA LEU A 32 5.232 2.714 8.486 1.00 0.00 C ATOM 524 C LEU A 32 6.172 3.497 7.576 1.00 0.00 C ATOM 525 O LEU A 32 6.860 4.419 8.020 1.00 0.00 O ATOM 526 CB LEU A 32 5.986 1.559 9.154 1.00 0.00 C ATOM 527 CG LEU A 32 5.929 1.550 10.682 1.00 0.00 C ATOM 528 CD1 LEU A 32 4.951 0.497 11.168 1.00 0.00 C ATOM 529 CD2 LEU A 32 7.311 1.309 11.268 1.00 0.00 C ATOM 0 H LEU A 32 4.100 1.199 7.583 1.00 0.00 H new ATOM 0 HA LEU A 32 4.860 3.387 9.259 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.580 0.617 8.784 1.00 0.00 H new ATOM 0 HB3 LEU A 32 7.030 1.599 8.844 1.00 0.00 H new ATOM 0 HG LEU A 32 5.581 2.526 11.020 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.922 0.503 12.258 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.957 0.715 10.777 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.270 -0.485 10.819 1.00 0.00 H new ATOM 0 HD21 LEU A 32 7.249 1.306 12.356 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.690 0.347 10.923 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.986 2.101 10.945 1.00 0.00 H new ATOM 541 N TYR A 33 6.197 3.128 6.299 1.00 0.00 N ATOM 542 CA TYR A 33 7.048 3.794 5.323 1.00 0.00 C ATOM 543 C TYR A 33 6.473 5.156 4.950 1.00 0.00 C ATOM 544 O TYR A 33 7.137 6.182 5.085 1.00 0.00 O ATOM 545 CB TYR A 33 7.193 2.918 4.073 1.00 0.00 C ATOM 546 CG TYR A 33 7.780 3.640 2.878 1.00 0.00 C ATOM 547 CD1 TYR A 33 6.988 4.458 2.081 1.00 0.00 C ATOM 548 CD2 TYR A 33 9.122 3.502 2.549 1.00 0.00 C ATOM 549 CE1 TYR A 33 7.521 5.119 0.989 1.00 0.00 C ATOM 550 CE2 TYR A 33 9.660 4.158 1.461 1.00 0.00 C ATOM 551 CZ TYR A 33 8.856 4.966 0.685 1.00 0.00 C ATOM 552 OH TYR A 33 9.391 5.623 -0.401 1.00 0.00 O ATOM 0 H TYR A 33 5.635 2.368 5.916 1.00 0.00 H new ATOM 0 HA TYR A 33 8.032 3.948 5.765 1.00 0.00 H new ATOM 0 HB2 TYR A 33 7.824 2.062 4.313 1.00 0.00 H new ATOM 0 HB3 TYR A 33 6.213 2.525 3.802 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.941 4.579 2.318 1.00 0.00 H new ATOM 0 HD2 TYR A 33 9.755 2.871 3.155 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.894 5.752 0.378 1.00 0.00 H new ATOM 0 HE2 TYR A 33 10.706 4.039 1.218 1.00 0.00 H new ATOM 0 HH TYR A 33 10.344 5.409 -0.476 1.00 0.00 H new ATOM 562 N ALA A 34 5.232 5.155 4.477 1.00 0.00 N ATOM 563 CA ALA A 34 4.562 6.385 4.077 1.00 0.00 C ATOM 564 C ALA A 34 4.492 7.384 5.230 1.00 0.00 C ATOM 565 O ALA A 34 4.334 8.585 5.009 1.00 0.00 O ATOM 566 CB ALA A 34 3.166 6.074 3.563 1.00 0.00 C ATOM 0 H ALA A 34 4.669 4.313 4.361 1.00 0.00 H new ATOM 0 HA ALA A 34 5.145 6.842 3.277 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.673 7.000 3.266 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.235 5.408 2.703 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.588 5.591 4.351 1.00 0.00 H new ATOM 572 N ASN A 35 4.602 6.884 6.457 1.00 0.00 N ATOM 573 CA ASN A 35 4.542 7.740 7.637 1.00 0.00 C ATOM 574 C ASN A 35 5.902 8.363 7.939 1.00 0.00 C ATOM 575 O ASN A 35 5.985 9.509 8.384 1.00 0.00 O ATOM 576 CB ASN A 35 4.057 6.939 8.846 1.00 0.00 C ATOM 577 CG ASN A 35 2.575 6.635 8.785 1.00 0.00 C ATOM 578 OD1 ASN A 35 1.896 6.989 7.818 1.00 0.00 O ATOM 579 ND2 ASN A 35 2.061 5.973 9.815 1.00 0.00 N ATOM 0 H ASN A 35 4.733 5.893 6.660 1.00 0.00 H new ATOM 0 HA ASN A 35 3.837 8.545 7.431 1.00 0.00 H new ATOM 0 HB2 ASN A 35 4.614 6.004 8.905 1.00 0.00 H new ATOM 0 HB3 ASN A 35 4.273 7.497 9.757 1.00 0.00 H new ATOM 0 HD21 ASN A 35 1.068 5.738 9.826 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.659 5.699 10.595 1.00 0.00 H new ATOM 586 N ALA A 36 6.966 7.603 7.706 1.00 0.00 N ATOM 587 CA ALA A 36 8.320 8.084 7.963 1.00 0.00 C ATOM 588 C ALA A 36 8.937 8.724 6.723 1.00 0.00 C ATOM 589 O ALA A 36 9.863 9.528 6.826 1.00 0.00 O ATOM 590 CB ALA A 36 9.198 6.945 8.460 1.00 0.00 C ATOM 0 H ALA A 36 6.918 6.652 7.340 1.00 0.00 H new ATOM 0 HA ALA A 36 8.257 8.851 8.735 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.205 7.317 8.648 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.782 6.541 9.383 1.00 0.00 H new ATOM 0 HB3 ALA A 36 9.236 6.159 7.705 1.00 0.00 H new ATOM 596 N LYS A 37 8.429 8.358 5.550 1.00 0.00 N ATOM 597 CA LYS A 37 8.945 8.897 4.297 1.00 0.00 C ATOM 598 C LYS A 37 8.056 10.018 3.767 1.00 0.00 C ATOM 599 O LYS A 37 8.450 11.186 3.759 1.00 0.00 O ATOM 600 CB LYS A 37 9.059 7.789 3.249 1.00 0.00 C ATOM 601 CG LYS A 37 10.360 7.009 3.331 1.00 0.00 C ATOM 602 CD LYS A 37 10.374 6.065 4.523 1.00 0.00 C ATOM 603 CE LYS A 37 11.703 6.107 5.254 1.00 0.00 C ATOM 604 NZ LYS A 37 12.800 5.499 4.450 1.00 0.00 N ATOM 0 H LYS A 37 7.663 7.693 5.441 1.00 0.00 H new ATOM 0 HA LYS A 37 9.934 9.309 4.496 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.223 7.100 3.368 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.970 8.229 2.256 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.501 6.438 2.413 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.197 7.703 3.407 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.572 6.334 5.210 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.176 5.048 4.185 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.955 7.141 5.489 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.612 5.578 6.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 13.691 5.548 4.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.572 4.505 4.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.904 6.019 3.556 1.00 0.00 H new ATOM 618 N THR A 38 6.856 9.659 3.322 1.00 0.00 N ATOM 619 CA THR A 38 5.917 10.638 2.783 1.00 0.00 C ATOM 620 C THR A 38 4.874 11.030 3.833 1.00 0.00 C ATOM 621 O THR A 38 5.124 10.924 5.033 1.00 0.00 O ATOM 622 CB THR A 38 5.233 10.074 1.533 1.00 0.00 C ATOM 623 OG1 THR A 38 5.989 9.009 0.984 1.00 0.00 O ATOM 624 CG2 THR A 38 5.035 11.108 0.444 1.00 0.00 C ATOM 0 H THR A 38 6.511 8.699 3.324 1.00 0.00 H new ATOM 0 HA THR A 38 6.472 11.535 2.509 1.00 0.00 H new ATOM 0 HB THR A 38 4.255 9.730 1.868 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.826 8.956 0.019 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.546 10.645 -0.413 1.00 0.00 H new ATOM 0 HG22 THR A 38 4.413 11.920 0.822 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.003 11.505 0.139 1.00 0.00 H new ATOM 632 N VAL A 39 3.705 11.485 3.378 1.00 0.00 N ATOM 633 CA VAL A 39 2.637 11.890 4.286 1.00 0.00 C ATOM 634 C VAL A 39 1.420 10.983 4.132 1.00 0.00 C ATOM 635 O VAL A 39 1.336 10.200 3.185 1.00 0.00 O ATOM 636 CB VAL A 39 2.212 13.355 4.043 1.00 0.00 C ATOM 637 CG1 VAL A 39 1.525 13.923 5.275 1.00 0.00 C ATOM 638 CG2 VAL A 39 3.408 14.211 3.655 1.00 0.00 C ATOM 0 H VAL A 39 3.477 11.581 2.389 1.00 0.00 H new ATOM 0 HA VAL A 39 3.029 11.802 5.299 1.00 0.00 H new ATOM 0 HB VAL A 39 1.503 13.369 3.215 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.233 14.956 5.085 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.639 13.331 5.503 1.00 0.00 H new ATOM 0 HG13 VAL A 39 2.211 13.890 6.122 1.00 0.00 H new ATOM 0 HG21 VAL A 39 3.082 15.238 3.489 1.00 0.00 H new ATOM 0 HG22 VAL A 39 4.146 14.189 4.457 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.854 13.820 2.740 1.00 0.00 H new ATOM 648 N GLU A 40 0.484 11.086 5.067 1.00 0.00 N ATOM 649 CA GLU A 40 -0.727 10.270 5.029 1.00 0.00 C ATOM 650 C GLU A 40 -1.885 11.035 4.397 1.00 0.00 C ATOM 651 O GLU A 40 -2.391 11.991 4.969 1.00 0.00 O ATOM 652 CB GLU A 40 -1.106 9.821 6.442 1.00 0.00 C ATOM 653 CG GLU A 40 -1.080 10.944 7.465 1.00 0.00 C ATOM 654 CD GLU A 40 -1.768 10.564 8.763 1.00 0.00 C ATOM 655 OE1 GLU A 40 -1.769 9.363 9.106 1.00 0.00 O ATOM 656 OE2 GLU A 40 -2.298 11.466 9.437 1.00 0.00 O ATOM 0 H GLU A 40 0.538 11.725 5.860 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.523 9.392 4.416 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.104 9.384 6.420 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.421 9.035 6.760 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -0.046 11.218 7.673 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.565 11.825 7.045 1.00 0.00 H new ATOM 663 N GLY A 41 -2.300 10.595 3.213 1.00 0.00 N ATOM 664 CA GLY A 41 -3.396 11.239 2.522 1.00 0.00 C ATOM 665 C GLY A 41 -4.522 10.270 2.213 1.00 0.00 C ATOM 666 O GLY A 41 -4.871 9.434 3.040 1.00 0.00 O ATOM 0 H GLY A 41 -1.893 9.800 2.720 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.779 12.057 3.133 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -3.031 11.678 1.594 1.00 0.00 H new ATOM 670 N VAL A 42 -5.095 10.390 1.016 1.00 0.00 N ATOM 671 CA VAL A 42 -6.187 9.511 0.608 1.00 0.00 C ATOM 672 C VAL A 42 -5.671 8.130 0.262 1.00 0.00 C ATOM 673 O VAL A 42 -5.140 7.899 -0.821 1.00 0.00 O ATOM 674 CB VAL A 42 -6.965 10.082 -0.590 1.00 0.00 C ATOM 675 CG1 VAL A 42 -7.865 11.228 -0.148 1.00 0.00 C ATOM 676 CG2 VAL A 42 -6.009 10.536 -1.685 1.00 0.00 C ATOM 0 H VAL A 42 -4.823 11.082 0.318 1.00 0.00 H new ATOM 0 HA VAL A 42 -6.867 9.440 1.457 1.00 0.00 H new ATOM 0 HB VAL A 42 -7.596 9.292 -0.997 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -8.407 11.618 -1.010 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -8.576 10.866 0.595 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -7.257 12.021 0.288 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -6.579 10.936 -2.523 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -5.348 11.309 -1.293 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.414 9.688 -2.023 1.00 0.00 H new ATOM 686 N TRP A 43 -5.833 7.226 1.211 1.00 0.00 N ATOM 687 CA TRP A 43 -5.392 5.850 1.068 1.00 0.00 C ATOM 688 C TRP A 43 -6.306 5.059 0.137 1.00 0.00 C ATOM 689 O TRP A 43 -7.506 5.314 0.057 1.00 0.00 O ATOM 690 CB TRP A 43 -5.372 5.197 2.443 1.00 0.00 C ATOM 691 CG TRP A 43 -4.114 5.454 3.212 1.00 0.00 C ATOM 692 CD1 TRP A 43 -3.792 6.588 3.898 1.00 0.00 C ATOM 693 CD2 TRP A 43 -3.011 4.556 3.376 1.00 0.00 C ATOM 694 NE1 TRP A 43 -2.555 6.450 4.482 1.00 0.00 N ATOM 695 CE2 TRP A 43 -2.056 5.211 4.174 1.00 0.00 C ATOM 696 CE3 TRP A 43 -2.743 3.263 2.927 1.00 0.00 C ATOM 697 CZ2 TRP A 43 -0.850 4.613 4.532 1.00 0.00 C ATOM 698 CZ3 TRP A 43 -1.545 2.670 3.281 1.00 0.00 C ATOM 699 CH2 TRP A 43 -0.613 3.344 4.078 1.00 0.00 C ATOM 0 H TRP A 43 -6.276 7.427 2.107 1.00 0.00 H new ATOM 0 HA TRP A 43 -4.394 5.850 0.629 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -6.222 5.561 3.021 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.503 4.121 2.327 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.417 7.466 3.972 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -2.085 7.154 5.051 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -3.458 2.735 2.314 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -0.128 5.132 5.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.325 1.670 2.937 1.00 0.00 H new ATOM 0 HH2 TRP A 43 0.312 2.853 4.340 1.00 0.00 H new ATOM 710 N THR A 44 -5.722 4.085 -0.554 1.00 0.00 N ATOM 711 CA THR A 44 -6.468 3.234 -1.471 1.00 0.00 C ATOM 712 C THR A 44 -5.739 1.909 -1.664 1.00 0.00 C ATOM 713 O THR A 44 -4.586 1.762 -1.251 1.00 0.00 O ATOM 714 CB THR A 44 -6.676 3.931 -2.820 1.00 0.00 C ATOM 715 OG1 THR A 44 -6.127 5.235 -2.802 1.00 0.00 O ATOM 716 CG2 THR A 44 -8.134 4.050 -3.207 1.00 0.00 C ATOM 0 H THR A 44 -4.728 3.866 -0.495 1.00 0.00 H new ATOM 0 HA THR A 44 -7.449 3.039 -1.038 1.00 0.00 H new ATOM 0 HB THR A 44 -6.170 3.303 -3.553 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.162 5.181 -2.641 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.215 4.552 -4.171 1.00 0.00 H new ATOM 0 HG22 THR A 44 -8.574 3.055 -3.278 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.665 4.629 -2.451 1.00 0.00 H new ATOM 724 N TYR A 45 -6.406 0.940 -2.280 1.00 0.00 N ATOM 725 CA TYR A 45 -5.803 -0.366 -2.507 1.00 0.00 C ATOM 726 C TYR A 45 -6.159 -0.915 -3.884 1.00 0.00 C ATOM 727 O TYR A 45 -7.257 -0.691 -4.391 1.00 0.00 O ATOM 728 CB TYR A 45 -6.257 -1.343 -1.419 1.00 0.00 C ATOM 729 CG TYR A 45 -5.548 -2.679 -1.463 1.00 0.00 C ATOM 730 CD1 TYR A 45 -4.295 -2.840 -0.885 1.00 0.00 C ATOM 731 CD2 TYR A 45 -6.137 -3.780 -2.074 1.00 0.00 C ATOM 732 CE1 TYR A 45 -3.648 -4.057 -0.916 1.00 0.00 C ATOM 733 CE2 TYR A 45 -5.492 -5.004 -2.107 1.00 0.00 C ATOM 734 CZ TYR A 45 -4.250 -5.138 -1.526 1.00 0.00 C ATOM 735 OH TYR A 45 -3.608 -6.356 -1.557 1.00 0.00 O ATOM 0 H TYR A 45 -7.360 1.034 -2.629 1.00 0.00 H new ATOM 0 HA TYR A 45 -4.720 -0.250 -2.465 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -6.093 -0.887 -0.443 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -7.330 -1.508 -1.517 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.820 -1.998 -0.404 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -7.111 -3.679 -2.529 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.673 -4.164 -0.464 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -5.960 -5.851 -2.586 1.00 0.00 H new ATOM 0 HH TYR A 45 -2.729 -6.273 -1.132 1.00 0.00 H new ATOM 745 N LYS A 46 -5.217 -1.639 -4.481 1.00 0.00 N ATOM 746 CA LYS A 46 -5.417 -2.229 -5.800 1.00 0.00 C ATOM 747 C LYS A 46 -5.378 -3.750 -5.721 1.00 0.00 C ATOM 748 O LYS A 46 -4.452 -4.329 -5.148 1.00 0.00 O ATOM 749 CB LYS A 46 -4.347 -1.729 -6.772 1.00 0.00 C ATOM 750 CG LYS A 46 -4.267 -0.213 -6.863 1.00 0.00 C ATOM 751 CD LYS A 46 -4.626 0.284 -8.251 1.00 0.00 C ATOM 752 CE LYS A 46 -4.576 1.802 -8.336 1.00 0.00 C ATOM 753 NZ LYS A 46 -5.918 2.414 -8.123 1.00 0.00 N ATOM 0 H LYS A 46 -4.304 -1.832 -4.070 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.398 -1.925 -6.165 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.377 -2.118 -6.462 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.551 -2.134 -7.763 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.941 0.232 -6.131 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.259 0.114 -6.608 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.938 -0.144 -8.980 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -5.625 -0.062 -8.514 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.880 2.185 -7.590 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.192 2.099 -9.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.842 3.449 -8.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.576 2.068 -8.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.274 2.152 -7.181 1.00 0.00 H new ATOM 767 N ASP A 47 -6.390 -4.395 -6.296 1.00 0.00 N ATOM 768 CA ASP A 47 -6.475 -5.851 -6.287 1.00 0.00 C ATOM 769 C ASP A 47 -5.851 -6.456 -7.540 1.00 0.00 C ATOM 770 O ASP A 47 -6.117 -7.607 -7.873 1.00 0.00 O ATOM 771 CB ASP A 47 -7.934 -6.294 -6.164 1.00 0.00 C ATOM 772 CG ASP A 47 -8.484 -6.104 -4.769 1.00 0.00 C ATOM 773 OD1 ASP A 47 -8.172 -5.069 -4.143 1.00 0.00 O ATOM 774 OD2 ASP A 47 -9.229 -6.990 -4.297 1.00 0.00 O ATOM 0 H ASP A 47 -7.162 -3.931 -6.774 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.914 -6.211 -5.425 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.542 -5.729 -6.870 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.015 -7.345 -6.443 1.00 0.00 H new ATOM 779 N GLU A 48 -5.020 -5.681 -8.230 1.00 0.00 N ATOM 780 CA GLU A 48 -4.360 -6.153 -9.434 1.00 0.00 C ATOM 781 C GLU A 48 -3.154 -7.022 -9.091 1.00 0.00 C ATOM 782 O GLU A 48 -2.819 -7.955 -9.828 1.00 0.00 O ATOM 783 CB GLU A 48 -3.928 -4.975 -10.311 1.00 0.00 C ATOM 784 CG GLU A 48 -4.974 -4.542 -11.318 1.00 0.00 C ATOM 785 CD GLU A 48 -4.819 -5.240 -12.655 1.00 0.00 C ATOM 786 OE1 GLU A 48 -3.718 -5.166 -13.239 1.00 0.00 O ATOM 787 OE2 GLU A 48 -5.799 -5.862 -13.117 1.00 0.00 O ATOM 0 H GLU A 48 -4.790 -4.721 -7.972 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.075 -6.760 -9.990 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.683 -4.128 -9.670 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.016 -5.246 -10.843 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.966 -4.748 -10.917 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.907 -3.464 -11.465 1.00 0.00 H new ATOM 794 N THR A 49 -2.512 -6.708 -7.972 1.00 0.00 N ATOM 795 CA THR A 49 -1.346 -7.454 -7.525 1.00 0.00 C ATOM 796 C THR A 49 -0.918 -6.993 -6.136 1.00 0.00 C ATOM 797 O THR A 49 0.272 -6.943 -5.822 1.00 0.00 O ATOM 798 CB THR A 49 -0.190 -7.287 -8.515 1.00 0.00 C ATOM 799 OG1 THR A 49 -0.371 -6.125 -9.302 1.00 0.00 O ATOM 800 CG2 THR A 49 -0.034 -8.462 -9.455 1.00 0.00 C ATOM 0 H THR A 49 -2.781 -5.940 -7.358 1.00 0.00 H new ATOM 0 HA THR A 49 -1.613 -8.510 -7.476 1.00 0.00 H new ATOM 0 HB THR A 49 0.709 -7.213 -7.903 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.378 -6.034 -9.928 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.802 -8.280 -10.130 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.156 -9.367 -8.878 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.948 -8.587 -10.036 1.00 0.00 H new ATOM 808 N LYS A 50 -1.901 -6.651 -5.304 1.00 0.00 N ATOM 809 CA LYS A 50 -1.631 -6.188 -3.948 1.00 0.00 C ATOM 810 C LYS A 50 -0.761 -4.933 -3.970 1.00 0.00 C ATOM 811 O LYS A 50 0.450 -5.001 -3.760 1.00 0.00 O ATOM 812 CB LYS A 50 -0.943 -7.286 -3.135 1.00 0.00 C ATOM 813 CG LYS A 50 -1.884 -8.397 -2.700 1.00 0.00 C ATOM 814 CD LYS A 50 -1.669 -9.663 -3.515 1.00 0.00 C ATOM 815 CE LYS A 50 -0.365 -10.351 -3.146 1.00 0.00 C ATOM 816 NZ LYS A 50 -0.422 -10.963 -1.792 1.00 0.00 N ATOM 0 H LYS A 50 -2.891 -6.687 -5.547 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.583 -5.944 -3.477 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.136 -7.716 -3.729 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.486 -6.841 -2.251 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.729 -8.613 -1.643 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -2.916 -8.064 -2.809 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.501 -10.348 -3.351 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.663 -9.416 -4.577 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.141 -11.122 -3.883 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.450 -9.628 -3.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.389 -11.601 -1.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.389 -10.214 -1.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.306 -11.502 -1.692 1.00 0.00 H new ATOM 830 N THR A 51 -1.385 -3.789 -4.228 1.00 0.00 N ATOM 831 CA THR A 51 -0.662 -2.526 -4.283 1.00 0.00 C ATOM 832 C THR A 51 -1.408 -1.421 -3.541 1.00 0.00 C ATOM 833 O THR A 51 -2.570 -1.135 -3.833 1.00 0.00 O ATOM 834 CB THR A 51 -0.428 -2.112 -5.739 1.00 0.00 C ATOM 835 OG1 THR A 51 0.294 -3.112 -6.435 1.00 0.00 O ATOM 836 CG2 THR A 51 0.334 -0.813 -5.880 1.00 0.00 C ATOM 0 H THR A 51 -2.387 -3.711 -4.402 1.00 0.00 H new ATOM 0 HA THR A 51 0.299 -2.673 -3.791 1.00 0.00 H new ATOM 0 HB THR A 51 -1.423 -1.976 -6.162 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.432 -2.830 -7.363 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.464 -0.580 -6.937 1.00 0.00 H new ATOM 0 HG22 THR A 51 -0.223 -0.010 -5.398 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.311 -0.911 -5.407 1.00 0.00 H new ATOM 844 N PHE A 52 -0.725 -0.797 -2.583 1.00 0.00 N ATOM 845 CA PHE A 52 -1.311 0.287 -1.804 1.00 0.00 C ATOM 846 C PHE A 52 -1.034 1.632 -2.467 1.00 0.00 C ATOM 847 O PHE A 52 0.122 1.987 -2.703 1.00 0.00 O ATOM 848 CB PHE A 52 -0.738 0.291 -0.386 1.00 0.00 C ATOM 849 CG PHE A 52 -1.388 -0.700 0.538 1.00 0.00 C ATOM 850 CD1 PHE A 52 -0.974 -2.023 0.558 1.00 0.00 C ATOM 851 CD2 PHE A 52 -2.407 -0.308 1.390 1.00 0.00 C ATOM 852 CE1 PHE A 52 -1.567 -2.935 1.410 1.00 0.00 C ATOM 853 CE2 PHE A 52 -3.003 -1.216 2.244 1.00 0.00 C ATOM 854 CZ PHE A 52 -2.582 -2.532 2.254 1.00 0.00 C ATOM 0 H PHE A 52 0.236 -1.026 -2.329 1.00 0.00 H new ATOM 0 HA PHE A 52 -2.388 0.128 -1.757 1.00 0.00 H new ATOM 0 HB2 PHE A 52 0.330 0.079 -0.436 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.846 1.290 0.036 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.180 -2.344 -0.099 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.740 0.719 1.387 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -1.236 -3.963 1.416 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.797 -0.897 2.903 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.046 -3.244 2.921 1.00 0.00 H new ATOM 864 N THR A 53 -2.091 2.379 -2.762 1.00 0.00 N ATOM 865 CA THR A 53 -1.945 3.685 -3.394 1.00 0.00 C ATOM 866 C THR A 53 -2.572 4.776 -2.533 1.00 0.00 C ATOM 867 O THR A 53 -3.773 4.759 -2.266 1.00 0.00 O ATOM 868 CB THR A 53 -2.579 3.678 -4.786 1.00 0.00 C ATOM 869 OG1 THR A 53 -2.424 4.942 -5.412 1.00 0.00 O ATOM 870 CG2 THR A 53 -4.055 3.353 -4.769 1.00 0.00 C ATOM 0 H THR A 53 -3.055 2.104 -2.575 1.00 0.00 H new ATOM 0 HA THR A 53 -0.881 3.897 -3.495 1.00 0.00 H new ATOM 0 HB THR A 53 -2.058 2.896 -5.338 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.834 4.919 -6.302 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.442 3.365 -5.788 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.205 2.364 -4.335 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.584 4.095 -4.171 1.00 0.00 H new ATOM 878 N VAL A 54 -1.746 5.723 -2.100 1.00 0.00 N ATOM 879 CA VAL A 54 -2.210 6.827 -1.267 1.00 0.00 C ATOM 880 C VAL A 54 -1.569 8.142 -1.706 1.00 0.00 C ATOM 881 O VAL A 54 -0.389 8.180 -2.052 1.00 0.00 O ATOM 882 CB VAL A 54 -1.892 6.576 0.220 1.00 0.00 C ATOM 883 CG1 VAL A 54 -0.390 6.450 0.436 1.00 0.00 C ATOM 884 CG2 VAL A 54 -2.474 7.680 1.092 1.00 0.00 C ATOM 0 H VAL A 54 -0.749 5.748 -2.313 1.00 0.00 H new ATOM 0 HA VAL A 54 -3.291 6.894 -1.389 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.357 5.635 0.513 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -0.188 6.273 1.492 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.007 5.616 -0.151 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.101 7.371 0.122 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.237 7.481 2.137 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -2.046 8.639 0.799 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -3.556 7.711 0.965 1.00 0.00 H new ATOM 894 N THR A 55 -2.345 9.216 -1.694 1.00 0.00 N ATOM 895 CA THR A 55 -1.835 10.523 -2.096 1.00 0.00 C ATOM 896 C THR A 55 -2.389 11.626 -1.199 1.00 0.00 C ATOM 897 O THR A 55 -3.462 11.488 -0.622 1.00 0.00 O ATOM 898 CB THR A 55 -2.192 10.807 -3.554 1.00 0.00 C ATOM 899 OG1 THR A 55 -2.032 12.180 -3.854 1.00 0.00 O ATOM 900 CG2 THR A 55 -3.609 10.420 -3.903 1.00 0.00 C ATOM 0 H THR A 55 -3.325 9.211 -1.412 1.00 0.00 H new ATOM 0 HA THR A 55 -0.750 10.508 -1.992 1.00 0.00 H new ATOM 0 HB THR A 55 -1.509 10.197 -4.144 1.00 0.00 H new ATOM 0 HG1 THR A 55 -1.129 12.466 -3.604 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.800 10.647 -4.952 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.747 9.353 -3.731 1.00 0.00 H new ATOM 0 HG23 THR A 55 -4.304 10.981 -3.278 1.00 0.00 H new ATOM 908 N GLU A 56 -1.636 12.715 -1.090 1.00 0.00 N ATOM 909 CA GLU A 56 -2.051 13.844 -0.266 1.00 0.00 C ATOM 910 C GLU A 56 -2.925 14.808 -1.062 1.00 0.00 C ATOM 911 O GLU A 56 -2.427 15.361 -2.068 1.00 0.00 O ATOM 912 CB GLU A 56 -0.828 14.581 0.283 1.00 0.00 C ATOM 913 CG GLU A 56 -0.014 13.760 1.263 1.00 0.00 C ATOM 914 CD GLU A 56 0.622 12.547 0.612 1.00 0.00 C ATOM 915 OE1 GLU A 56 1.194 12.695 -0.487 1.00 0.00 O ATOM 916 OE2 GLU A 56 0.544 11.447 1.200 1.00 0.00 O ATOM 917 OXT GLU A 56 -4.092 15.001 -0.677 1.00 0.00 O ATOM 0 H GLU A 56 -0.739 12.840 -1.560 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.636 13.455 0.568 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -0.189 14.877 -0.549 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -1.156 15.497 0.774 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.765 14.386 1.698 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.656 13.435 2.082 1.00 0.00 H new