USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 436 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 9 ASN : amide:sc= 0.214 X(o=0.4,f=-0.0099) USER MOD Set 1.2: A 59 ASN : amide:sc= 0.186 K(o=0.4,f=-1.7) USER MOD Set 2.1: A 18 GLN : amide:sc= 0.165 X(o=0.34,f=0.0043) USER MOD Set 2.2: A 36 TYR OH : rot 178:sc= 0.171 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0821 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.123 USER MOD Single : A 28 GLN : amide:sc= 0.858 K(o=0.86,f=-0.48) USER MOD Single : A 30 THR OG1 : rot 75:sc= 1.26 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.023 X(o=-0.023,f=-0.095) USER MOD Single : A 44 ASN : amide:sc= 0.851 K(o=0.85,f=-0.058) USER MOD Single : A 48 THR OG1 : rot 42:sc= 0.00656 USER MOD Single : A 54 GLN : amide:sc= -0.362 X(o=-0.36,f=-0.016) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 126:sc= 1.21 USER MOD Single : A 61 GLN :FLIP amide:sc= 0 F(o=-0.83,f=0) USER MOD ----------------------------------------------------------------- ATOM 33 N GLU A 3 -22.406 3.040 -0.746 1.00 0.00 N ATOM 34 CA GLU A 3 -21.006 2.756 -1.036 1.00 0.00 C ATOM 35 C GLU A 3 -20.127 3.857 -0.453 1.00 0.00 C ATOM 36 O GLU A 3 -20.636 4.839 0.097 1.00 0.00 O ATOM 37 CB GLU A 3 -20.860 2.637 -2.568 1.00 0.00 C ATOM 38 CG GLU A 3 -21.719 1.479 -3.118 1.00 0.00 C ATOM 39 CD GLU A 3 -21.746 1.355 -4.638 1.00 0.00 C ATOM 40 OE1 GLU A 3 -21.403 2.343 -5.325 1.00 0.00 O ATOM 41 OE2 GLU A 3 -22.234 0.299 -5.117 1.00 0.00 O ATOM 0 HA GLU A 3 -20.684 1.821 -0.578 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -21.161 3.573 -3.039 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -19.814 2.472 -2.825 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -21.349 0.543 -2.700 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -22.741 1.605 -2.762 1.00 0.00 H new ATOM 48 N VAL A 4 -18.819 3.653 -0.522 1.00 0.00 N ATOM 49 CA VAL A 4 -17.768 4.543 -0.061 1.00 0.00 C ATOM 50 C VAL A 4 -16.625 4.466 -1.080 1.00 0.00 C ATOM 51 O VAL A 4 -16.653 3.646 -2.005 1.00 0.00 O ATOM 52 CB VAL A 4 -17.306 4.159 1.367 1.00 0.00 C ATOM 53 CG1 VAL A 4 -18.386 4.478 2.409 1.00 0.00 C ATOM 54 CG2 VAL A 4 -16.886 2.688 1.517 1.00 0.00 C ATOM 0 H VAL A 4 -18.440 2.799 -0.931 1.00 0.00 H new ATOM 0 HA VAL A 4 -18.129 5.569 0.007 1.00 0.00 H new ATOM 0 HB VAL A 4 -16.420 4.768 1.543 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -18.030 4.196 3.400 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -18.604 5.546 2.392 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -19.292 3.919 2.177 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -16.577 2.501 2.545 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -17.728 2.042 1.268 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -16.055 2.476 0.844 1.00 0.00 H new ATOM 64 N THR A 5 -15.630 5.331 -0.909 1.00 0.00 N ATOM 65 CA THR A 5 -14.450 5.405 -1.748 1.00 0.00 C ATOM 66 C THR A 5 -13.268 5.318 -0.798 1.00 0.00 C ATOM 67 O THR A 5 -13.253 5.991 0.241 1.00 0.00 O ATOM 68 CB THR A 5 -14.438 6.692 -2.586 1.00 0.00 C ATOM 69 OG1 THR A 5 -15.712 6.901 -3.165 1.00 0.00 O ATOM 70 CG2 THR A 5 -13.380 6.627 -3.690 1.00 0.00 C ATOM 0 H THR A 5 -15.628 6.020 -0.157 1.00 0.00 H new ATOM 0 HA THR A 5 -14.419 4.596 -2.478 1.00 0.00 H new ATOM 0 HB THR A 5 -14.192 7.522 -1.923 1.00 0.00 H new ATOM 0 HG1 THR A 5 -15.699 7.724 -3.697 1.00 0.00 H new ATOM 0 HG21 THR A 5 -13.397 7.553 -4.265 1.00 0.00 H new ATOM 0 HG22 THR A 5 -12.395 6.496 -3.243 1.00 0.00 H new ATOM 0 HG23 THR A 5 -13.594 5.786 -4.350 1.00 0.00 H new ATOM 78 N ILE A 6 -12.298 4.481 -1.143 1.00 0.00 N ATOM 79 CA ILE A 6 -11.097 4.262 -0.362 1.00 0.00 C ATOM 80 C ILE A 6 -9.920 4.448 -1.310 1.00 0.00 C ATOM 81 O ILE A 6 -9.920 3.973 -2.450 1.00 0.00 O ATOM 82 CB ILE A 6 -11.116 2.883 0.329 1.00 0.00 C ATOM 83 CG1 ILE A 6 -12.386 2.705 1.194 1.00 0.00 C ATOM 84 CG2 ILE A 6 -9.839 2.751 1.183 1.00 0.00 C ATOM 85 CD1 ILE A 6 -12.456 1.352 1.906 1.00 0.00 C ATOM 0 H ILE A 6 -12.330 3.923 -1.997 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.019 4.976 0.458 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.138 2.097 -0.425 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.423 3.500 1.938 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -13.266 2.819 0.561 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.833 1.781 1.681 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.962 2.835 0.541 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.818 3.543 1.931 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.372 1.297 2.494 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -12.451 0.551 1.167 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.595 1.243 2.565 1.00 0.00 H new ATOM 97 N LYS A 7 -8.936 5.218 -0.859 1.00 0.00 N ATOM 98 CA LYS A 7 -7.729 5.511 -1.606 1.00 0.00 C ATOM 99 C LYS A 7 -6.583 4.813 -0.910 1.00 0.00 C ATOM 100 O LYS A 7 -6.526 4.814 0.322 1.00 0.00 O ATOM 101 CB LYS A 7 -7.527 7.018 -1.597 1.00 0.00 C ATOM 102 CG LYS A 7 -6.399 7.490 -2.523 1.00 0.00 C ATOM 103 CD LYS A 7 -5.968 8.901 -2.135 1.00 0.00 C ATOM 104 CE LYS A 7 -7.126 9.903 -2.170 1.00 0.00 C ATOM 105 NZ LYS A 7 -6.808 11.107 -1.389 1.00 0.00 N ATOM 0 H LYS A 7 -8.961 5.664 0.058 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.790 5.167 -2.638 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.457 7.503 -1.894 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.310 7.341 -0.579 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.551 6.809 -2.454 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.737 7.475 -3.559 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.539 8.883 -1.133 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.182 9.236 -2.812 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.339 10.181 -3.202 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.027 9.436 -1.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.609 11.769 -1.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.628 10.842 -0.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.961 11.564 -1.784 1.00 0.00 H new ATOM 119 N ALA A 8 -5.675 4.236 -1.684 1.00 0.00 N ATOM 120 CA ALA A 8 -4.518 3.542 -1.178 1.00 0.00 C ATOM 121 C ALA A 8 -3.250 4.176 -1.718 1.00 0.00 C ATOM 122 O ALA A 8 -3.065 4.295 -2.933 1.00 0.00 O ATOM 123 CB ALA A 8 -4.580 2.065 -1.536 1.00 0.00 C ATOM 0 H ALA A 8 -5.731 4.242 -2.702 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.509 3.624 -0.091 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.698 1.559 -1.145 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.475 1.622 -1.100 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.611 1.954 -2.620 1.00 0.00 H new ATOM 129 N ASN A 9 -2.423 4.672 -0.807 1.00 0.00 N ATOM 130 CA ASN A 9 -1.139 5.271 -1.119 1.00 0.00 C ATOM 131 C ASN A 9 -0.198 4.086 -1.197 1.00 0.00 C ATOM 132 O ASN A 9 -0.211 3.253 -0.290 1.00 0.00 O ATOM 133 CB ASN A 9 -0.661 6.207 -0.004 1.00 0.00 C ATOM 134 CG ASN A 9 -1.336 7.555 -0.093 1.00 0.00 C ATOM 135 OD1 ASN A 9 -1.030 8.349 -0.984 1.00 0.00 O ATOM 136 ND2 ASN A 9 -2.268 7.826 0.802 1.00 0.00 N ATOM 0 H ASN A 9 -2.634 4.667 0.191 1.00 0.00 H new ATOM 0 HA ASN A 9 -1.188 5.868 -2.030 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -0.870 5.757 0.966 1.00 0.00 H new ATOM 0 HB3 ASN A 9 0.420 6.334 -0.071 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.762 8.718 0.770 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.494 7.143 1.525 1.00 0.00 H new ATOM 143 N LEU A 10 0.600 3.996 -2.254 1.00 0.00 N ATOM 144 CA LEU A 10 1.564 2.929 -2.475 1.00 0.00 C ATOM 145 C LEU A 10 2.914 3.608 -2.351 1.00 0.00 C ATOM 146 O LEU A 10 3.238 4.528 -3.109 1.00 0.00 O ATOM 147 CB LEU A 10 1.362 2.241 -3.836 1.00 0.00 C ATOM 148 CG LEU A 10 -0.057 1.664 -3.999 1.00 0.00 C ATOM 149 CD1 LEU A 10 -0.402 1.395 -5.464 1.00 0.00 C ATOM 150 CD2 LEU A 10 -0.243 0.359 -3.233 1.00 0.00 C ATOM 0 H LEU A 10 0.592 4.687 -3.004 1.00 0.00 H new ATOM 0 HA LEU A 10 1.457 2.117 -1.755 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.553 2.958 -4.634 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.092 1.439 -3.946 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.722 2.426 -3.593 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.411 0.989 -5.531 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.347 2.326 -6.028 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.306 0.678 -5.879 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.259 -0.007 -3.380 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.467 -0.383 -3.600 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.070 0.533 -2.171 1.00 0.00 H new ATOM 162 N ILE A 11 3.668 3.218 -1.336 1.00 0.00 N ATOM 163 CA ILE A 11 4.993 3.740 -1.019 1.00 0.00 C ATOM 164 C ILE A 11 5.953 2.585 -1.296 1.00 0.00 C ATOM 165 O ILE A 11 5.956 1.592 -0.564 1.00 0.00 O ATOM 166 CB ILE A 11 5.049 4.239 0.442 1.00 0.00 C ATOM 167 CG1 ILE A 11 3.996 5.305 0.827 1.00 0.00 C ATOM 168 CG2 ILE A 11 6.430 4.825 0.765 1.00 0.00 C ATOM 169 CD1 ILE A 11 2.581 4.795 1.120 1.00 0.00 C ATOM 0 H ILE A 11 3.363 2.498 -0.681 1.00 0.00 H new ATOM 0 HA ILE A 11 5.260 4.609 -1.620 1.00 0.00 H new ATOM 0 HB ILE A 11 4.830 3.344 1.024 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.356 5.837 1.708 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.935 6.032 0.018 1.00 0.00 H new ATOM 0 HG21 ILE A 11 6.446 5.170 1.799 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.192 4.058 0.626 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.634 5.664 0.099 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.937 5.636 1.377 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.186 4.292 0.238 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.612 4.094 1.954 1.00 0.00 H new ATOM 181 N PHE A 12 6.700 2.659 -2.397 1.00 0.00 N ATOM 182 CA PHE A 12 7.640 1.619 -2.792 1.00 0.00 C ATOM 183 C PHE A 12 9.000 1.785 -2.129 1.00 0.00 C ATOM 184 O PHE A 12 9.376 2.880 -1.705 1.00 0.00 O ATOM 185 CB PHE A 12 7.813 1.653 -4.315 1.00 0.00 C ATOM 186 CG PHE A 12 6.543 1.354 -5.083 1.00 0.00 C ATOM 187 CD1 PHE A 12 5.935 0.090 -4.968 1.00 0.00 C ATOM 188 CD2 PHE A 12 5.975 2.324 -5.928 1.00 0.00 C ATOM 189 CE1 PHE A 12 4.778 -0.209 -5.707 1.00 0.00 C ATOM 190 CE2 PHE A 12 4.812 2.027 -6.658 1.00 0.00 C ATOM 191 CZ PHE A 12 4.210 0.761 -6.551 1.00 0.00 C ATOM 0 H PHE A 12 6.667 3.449 -3.042 1.00 0.00 H new ATOM 0 HA PHE A 12 7.231 0.662 -2.468 1.00 0.00 H new ATOM 0 HB2 PHE A 12 8.180 2.637 -4.607 1.00 0.00 H new ATOM 0 HB3 PHE A 12 8.577 0.930 -4.600 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.359 -0.653 -4.309 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.433 3.298 -6.016 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.324 -1.186 -5.626 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.378 2.775 -7.305 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.316 0.535 -7.114 1.00 0.00 H new ATOM 201 N ALA A 13 9.767 0.689 -2.076 1.00 0.00 N ATOM 202 CA ALA A 13 11.112 0.693 -1.506 1.00 0.00 C ATOM 203 C ALA A 13 12.028 1.575 -2.369 1.00 0.00 C ATOM 204 O ALA A 13 12.971 2.175 -1.863 1.00 0.00 O ATOM 205 CB ALA A 13 11.645 -0.741 -1.427 1.00 0.00 C ATOM 0 H ALA A 13 9.470 -0.221 -2.427 1.00 0.00 H new ATOM 0 HA ALA A 13 11.086 1.102 -0.496 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.648 -0.733 -1.001 1.00 0.00 H new ATOM 0 HB2 ALA A 13 10.988 -1.339 -0.796 1.00 0.00 H new ATOM 0 HB3 ALA A 13 11.679 -1.172 -2.427 1.00 0.00 H new ATOM 211 N ASN A 14 11.710 1.693 -3.665 1.00 0.00 N ATOM 212 CA ASN A 14 12.420 2.489 -4.665 1.00 0.00 C ATOM 213 C ASN A 14 12.207 3.999 -4.454 1.00 0.00 C ATOM 214 O ASN A 14 12.585 4.797 -5.310 1.00 0.00 O ATOM 215 CB ASN A 14 11.967 2.068 -6.082 1.00 0.00 C ATOM 216 CG ASN A 14 12.805 0.918 -6.616 1.00 0.00 C ATOM 217 OD1 ASN A 14 13.841 1.124 -7.240 1.00 0.00 O ATOM 218 ND2 ASN A 14 12.407 -0.320 -6.385 1.00 0.00 N ATOM 0 H ASN A 14 10.906 1.207 -4.062 1.00 0.00 H new ATOM 0 HA ASN A 14 13.487 2.298 -4.554 1.00 0.00 H new ATOM 0 HB2 ASN A 14 10.918 1.774 -6.057 1.00 0.00 H new ATOM 0 HB3 ASN A 14 12.044 2.920 -6.758 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.961 -1.106 -6.725 1.00 0.00 H new ATOM 0 HD22 ASN A 14 11.546 -0.490 -5.866 1.00 0.00 H new ATOM 225 N GLY A 15 11.559 4.437 -3.369 1.00 0.00 N ATOM 226 CA GLY A 15 11.305 5.852 -3.096 1.00 0.00 C ATOM 227 C GLY A 15 10.148 6.420 -3.923 1.00 0.00 C ATOM 228 O GLY A 15 9.621 7.494 -3.610 1.00 0.00 O ATOM 0 H GLY A 15 11.194 3.812 -2.650 1.00 0.00 H new ATOM 0 HA2 GLY A 15 11.084 5.978 -2.036 1.00 0.00 H new ATOM 0 HA3 GLY A 15 12.209 6.425 -3.303 1.00 0.00 H new ATOM 232 N SER A 16 9.739 5.710 -4.972 1.00 0.00 N ATOM 233 CA SER A 16 8.662 6.068 -5.861 1.00 0.00 C ATOM 234 C SER A 16 7.322 5.893 -5.144 1.00 0.00 C ATOM 235 O SER A 16 7.197 5.142 -4.167 1.00 0.00 O ATOM 236 CB SER A 16 8.775 5.207 -7.128 1.00 0.00 C ATOM 237 OG SER A 16 9.111 3.863 -6.817 1.00 0.00 O ATOM 0 H SER A 16 10.179 4.826 -5.229 1.00 0.00 H new ATOM 0 HA SER A 16 8.725 7.115 -6.156 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.830 5.230 -7.670 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.532 5.629 -7.789 1.00 0.00 H new ATOM 0 HG SER A 16 9.173 3.342 -7.644 1.00 0.00 H new ATOM 243 N THR A 17 6.296 6.564 -5.660 1.00 0.00 N ATOM 244 CA THR A 17 4.951 6.516 -5.124 1.00 0.00 C ATOM 245 C THR A 17 3.950 6.305 -6.258 1.00 0.00 C ATOM 246 O THR A 17 4.249 6.579 -7.425 1.00 0.00 O ATOM 247 CB THR A 17 4.671 7.784 -4.298 1.00 0.00 C ATOM 248 OG1 THR A 17 4.953 8.981 -5.001 1.00 0.00 O ATOM 249 CG2 THR A 17 5.454 7.811 -2.982 1.00 0.00 C ATOM 0 H THR A 17 6.384 7.166 -6.478 1.00 0.00 H new ATOM 0 HA THR A 17 4.844 5.669 -4.446 1.00 0.00 H new ATOM 0 HB THR A 17 3.602 7.738 -4.090 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.755 9.751 -4.428 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.220 8.726 -2.438 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.177 6.948 -2.376 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.523 7.778 -3.194 1.00 0.00 H new ATOM 257 N GLN A 18 2.788 5.750 -5.928 1.00 0.00 N ATOM 258 CA GLN A 18 1.678 5.462 -6.821 1.00 0.00 C ATOM 259 C GLN A 18 0.420 5.512 -5.964 1.00 0.00 C ATOM 260 O GLN A 18 0.480 5.237 -4.763 1.00 0.00 O ATOM 261 CB GLN A 18 1.841 4.092 -7.509 1.00 0.00 C ATOM 262 CG GLN A 18 0.751 3.768 -8.555 1.00 0.00 C ATOM 263 CD GLN A 18 0.742 2.312 -9.025 1.00 0.00 C ATOM 264 OE1 GLN A 18 -0.316 1.692 -9.117 1.00 0.00 O ATOM 265 NE2 GLN A 18 1.880 1.724 -9.355 1.00 0.00 N ATOM 0 H GLN A 18 2.587 5.473 -4.967 1.00 0.00 H new ATOM 0 HA GLN A 18 1.630 6.190 -7.630 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.816 4.057 -7.996 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.838 3.314 -6.746 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.225 4.007 -8.132 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.890 4.416 -9.420 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.759 2.236 -9.280 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.878 0.759 -9.685 1.00 0.00 H new ATOM 274 N THR A 19 -0.702 5.944 -6.525 1.00 0.00 N ATOM 275 CA THR A 19 -1.958 5.999 -5.798 1.00 0.00 C ATOM 276 C THR A 19 -2.971 5.148 -6.558 1.00 0.00 C ATOM 277 O THR A 19 -3.007 5.140 -7.792 1.00 0.00 O ATOM 278 CB THR A 19 -2.406 7.447 -5.583 1.00 0.00 C ATOM 279 OG1 THR A 19 -1.313 8.240 -5.157 1.00 0.00 O ATOM 280 CG2 THR A 19 -3.479 7.557 -4.502 1.00 0.00 C ATOM 0 H THR A 19 -0.765 6.264 -7.492 1.00 0.00 H new ATOM 0 HA THR A 19 -1.851 5.589 -4.794 1.00 0.00 H new ATOM 0 HB THR A 19 -2.804 7.792 -6.537 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.611 9.164 -5.024 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.768 8.601 -4.381 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.350 6.970 -4.793 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.085 7.178 -3.559 1.00 0.00 H new ATOM 288 N ALA A 20 -3.747 4.383 -5.801 1.00 0.00 N ATOM 289 CA ALA A 20 -4.796 3.509 -6.285 1.00 0.00 C ATOM 290 C ALA A 20 -6.068 3.949 -5.572 1.00 0.00 C ATOM 291 O ALA A 20 -6.007 4.473 -4.455 1.00 0.00 O ATOM 292 CB ALA A 20 -4.441 2.039 -6.044 1.00 0.00 C ATOM 0 H ALA A 20 -3.654 4.357 -4.786 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.932 3.585 -7.364 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.245 1.405 -6.417 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.516 1.797 -6.568 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.309 1.867 -4.976 1.00 0.00 H new ATOM 298 N GLU A 21 -7.218 3.773 -6.208 1.00 0.00 N ATOM 299 CA GLU A 21 -8.514 4.164 -5.666 1.00 0.00 C ATOM 300 C GLU A 21 -9.489 3.033 -5.968 1.00 0.00 C ATOM 301 O GLU A 21 -9.397 2.410 -7.036 1.00 0.00 O ATOM 302 CB GLU A 21 -8.979 5.483 -6.311 1.00 0.00 C ATOM 303 CG GLU A 21 -8.082 6.683 -5.961 1.00 0.00 C ATOM 304 CD GLU A 21 -8.168 7.788 -7.009 1.00 0.00 C ATOM 305 OE1 GLU A 21 -7.464 7.701 -8.043 1.00 0.00 O ATOM 306 OE2 GLU A 21 -8.944 8.752 -6.806 1.00 0.00 O ATOM 0 H GLU A 21 -7.278 3.347 -7.133 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.456 4.332 -4.591 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -9.004 5.361 -7.394 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -9.999 5.696 -5.991 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.374 7.082 -4.989 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.048 6.349 -5.871 1.00 0.00 H new ATOM 313 N PHE A 22 -10.420 2.794 -5.047 1.00 0.00 N ATOM 314 CA PHE A 22 -11.439 1.761 -5.120 1.00 0.00 C ATOM 315 C PHE A 22 -12.749 2.345 -4.589 1.00 0.00 C ATOM 316 O PHE A 22 -12.742 3.178 -3.678 1.00 0.00 O ATOM 317 CB PHE A 22 -10.984 0.543 -4.295 1.00 0.00 C ATOM 318 CG PHE A 22 -9.582 0.064 -4.640 1.00 0.00 C ATOM 319 CD1 PHE A 22 -9.378 -0.871 -5.670 1.00 0.00 C ATOM 320 CD2 PHE A 22 -8.469 0.622 -3.980 1.00 0.00 C ATOM 321 CE1 PHE A 22 -8.072 -1.257 -6.026 1.00 0.00 C ATOM 322 CE2 PHE A 22 -7.167 0.263 -4.362 1.00 0.00 C ATOM 323 CZ PHE A 22 -6.963 -0.683 -5.381 1.00 0.00 C ATOM 0 H PHE A 22 -10.483 3.344 -4.190 1.00 0.00 H new ATOM 0 HA PHE A 22 -11.593 1.429 -6.147 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -11.022 0.797 -3.236 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -11.687 -0.275 -4.452 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -10.225 -1.294 -6.189 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.618 1.329 -3.177 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.922 -1.997 -6.798 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.318 0.716 -3.871 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.961 -0.967 -5.667 1.00 0.00 H new ATOM 333 N GLN A 23 -13.867 1.894 -5.144 1.00 0.00 N ATOM 334 CA GLN A 23 -15.228 2.288 -4.832 1.00 0.00 C ATOM 335 C GLN A 23 -16.028 1.006 -4.601 1.00 0.00 C ATOM 336 O GLN A 23 -15.770 -0.007 -5.257 1.00 0.00 O ATOM 337 CB GLN A 23 -15.822 3.037 -6.041 1.00 0.00 C ATOM 338 CG GLN A 23 -15.079 4.316 -6.463 1.00 0.00 C ATOM 339 CD GLN A 23 -15.484 4.741 -7.876 1.00 0.00 C ATOM 340 OE1 GLN A 23 -16.623 5.140 -8.128 1.00 0.00 O ATOM 341 NE2 GLN A 23 -14.592 4.626 -8.844 1.00 0.00 N ATOM 0 H GLN A 23 -13.839 1.189 -5.880 1.00 0.00 H new ATOM 0 HA GLN A 23 -15.258 2.934 -3.954 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -15.846 2.355 -6.891 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -16.855 3.298 -5.812 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -15.300 5.119 -5.760 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -14.003 4.146 -6.424 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -13.650 4.296 -8.633 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -14.845 4.868 -9.802 1.00 0.00 H new ATOM 350 N GLY A 24 -17.038 1.059 -3.735 1.00 0.00 N ATOM 351 CA GLY A 24 -17.883 -0.089 -3.430 1.00 0.00 C ATOM 352 C GLY A 24 -18.197 -0.108 -1.946 1.00 0.00 C ATOM 353 O GLY A 24 -18.245 0.954 -1.318 1.00 0.00 O ATOM 0 H GLY A 24 -17.293 1.904 -3.224 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -18.806 -0.038 -4.007 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -17.379 -1.012 -3.717 1.00 0.00 H new ATOM 357 N THR A 25 -18.515 -1.276 -1.391 1.00 0.00 N ATOM 358 CA THR A 25 -18.794 -1.364 0.034 1.00 0.00 C ATOM 359 C THR A 25 -17.474 -1.136 0.786 1.00 0.00 C ATOM 360 O THR A 25 -16.387 -1.235 0.208 1.00 0.00 O ATOM 361 CB THR A 25 -19.450 -2.710 0.380 1.00 0.00 C ATOM 362 OG1 THR A 25 -18.603 -3.795 0.074 1.00 0.00 O ATOM 363 CG2 THR A 25 -20.791 -2.891 -0.334 1.00 0.00 C ATOM 0 H THR A 25 -18.584 -2.158 -1.899 1.00 0.00 H new ATOM 0 HA THR A 25 -19.509 -0.600 0.338 1.00 0.00 H new ATOM 0 HB THR A 25 -19.629 -2.696 1.455 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.050 -4.635 0.308 1.00 0.00 H new ATOM 0 HG21 THR A 25 -21.221 -3.855 -0.062 1.00 0.00 H new ATOM 0 HG22 THR A 25 -21.472 -2.093 -0.037 1.00 0.00 H new ATOM 0 HG23 THR A 25 -20.637 -2.854 -1.412 1.00 0.00 H new ATOM 371 N PHE A 26 -17.556 -0.824 2.080 1.00 0.00 N ATOM 372 CA PHE A 26 -16.381 -0.591 2.911 1.00 0.00 C ATOM 373 C PHE A 26 -15.503 -1.845 2.881 1.00 0.00 C ATOM 374 O PHE A 26 -14.300 -1.764 2.634 1.00 0.00 O ATOM 375 CB PHE A 26 -16.838 -0.221 4.333 1.00 0.00 C ATOM 376 CG PHE A 26 -15.758 0.339 5.241 1.00 0.00 C ATOM 377 CD1 PHE A 26 -14.780 -0.506 5.802 1.00 0.00 C ATOM 378 CD2 PHE A 26 -15.757 1.711 5.564 1.00 0.00 C ATOM 379 CE1 PHE A 26 -13.807 0.020 6.668 1.00 0.00 C ATOM 380 CE2 PHE A 26 -14.801 2.229 6.455 1.00 0.00 C ATOM 381 CZ PHE A 26 -13.818 1.386 6.997 1.00 0.00 C ATOM 0 H PHE A 26 -18.440 -0.726 2.579 1.00 0.00 H new ATOM 0 HA PHE A 26 -15.785 0.240 2.534 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -17.642 0.512 4.259 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -17.259 -1.110 4.803 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -14.778 -1.560 5.566 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -16.494 2.367 5.125 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -13.048 -0.627 7.082 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -14.823 3.275 6.722 1.00 0.00 H new ATOM 0 HZ PHE A 26 -13.071 1.787 7.666 1.00 0.00 H new ATOM 391 N GLU A 27 -16.119 -3.008 3.099 1.00 0.00 N ATOM 392 CA GLU A 27 -15.464 -4.304 3.112 1.00 0.00 C ATOM 393 C GLU A 27 -14.799 -4.604 1.765 1.00 0.00 C ATOM 394 O GLU A 27 -13.608 -4.937 1.753 1.00 0.00 O ATOM 395 CB GLU A 27 -16.488 -5.396 3.474 1.00 0.00 C ATOM 396 CG GLU A 27 -16.801 -5.433 4.982 1.00 0.00 C ATOM 397 CD GLU A 27 -18.211 -5.931 5.314 1.00 0.00 C ATOM 398 OE1 GLU A 27 -18.787 -6.736 4.549 1.00 0.00 O ATOM 399 OE2 GLU A 27 -18.802 -5.440 6.309 1.00 0.00 O ATOM 0 H GLU A 27 -17.122 -3.069 3.277 1.00 0.00 H new ATOM 0 HA GLU A 27 -14.677 -4.290 3.866 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -17.410 -5.224 2.919 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -16.105 -6.367 3.162 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -16.074 -6.076 5.478 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -16.674 -4.432 5.394 1.00 0.00 H new ATOM 406 N GLN A 28 -15.533 -4.472 0.652 1.00 0.00 N ATOM 407 CA GLN A 28 -15.013 -4.753 -0.680 1.00 0.00 C ATOM 408 C GLN A 28 -13.867 -3.821 -1.041 1.00 0.00 C ATOM 409 O GLN A 28 -12.777 -4.318 -1.309 1.00 0.00 O ATOM 410 CB GLN A 28 -16.121 -4.696 -1.749 1.00 0.00 C ATOM 411 CG GLN A 28 -15.692 -5.347 -3.079 1.00 0.00 C ATOM 412 CD GLN A 28 -15.522 -6.865 -2.967 1.00 0.00 C ATOM 413 OE1 GLN A 28 -16.307 -7.542 -2.310 1.00 0.00 O ATOM 414 NE2 GLN A 28 -14.491 -7.463 -3.539 1.00 0.00 N ATOM 0 H GLN A 28 -16.506 -4.166 0.657 1.00 0.00 H new ATOM 0 HA GLN A 28 -14.624 -5.771 -0.659 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -17.011 -5.200 -1.372 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -16.395 -3.656 -1.929 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -16.436 -5.124 -3.844 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -14.753 -4.904 -3.409 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.827 -6.919 -4.089 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.360 -8.469 -3.430 1.00 0.00 H new ATOM 423 N ALA A 29 -14.089 -2.502 -1.050 1.00 0.00 N ATOM 424 CA ALA A 29 -13.068 -1.523 -1.405 1.00 0.00 C ATOM 425 C ALA A 29 -11.790 -1.745 -0.598 1.00 0.00 C ATOM 426 O ALA A 29 -10.697 -1.686 -1.170 1.00 0.00 O ATOM 427 CB ALA A 29 -13.634 -0.104 -1.266 1.00 0.00 C ATOM 0 H ALA A 29 -14.989 -2.086 -0.809 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.786 -1.654 -2.450 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.866 0.622 -1.533 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.490 0.013 -1.930 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.949 0.063 -0.236 1.00 0.00 H new ATOM 433 N THR A 30 -11.895 -2.028 0.705 1.00 0.00 N ATOM 434 CA THR A 30 -10.723 -2.273 1.542 1.00 0.00 C ATOM 435 C THR A 30 -9.975 -3.506 1.010 1.00 0.00 C ATOM 436 O THR A 30 -8.760 -3.454 0.800 1.00 0.00 O ATOM 437 CB THR A 30 -11.171 -2.454 3.006 1.00 0.00 C ATOM 438 OG1 THR A 30 -11.835 -1.304 3.479 1.00 0.00 O ATOM 439 CG2 THR A 30 -10.003 -2.683 3.957 1.00 0.00 C ATOM 0 H THR A 30 -12.784 -2.092 1.201 1.00 0.00 H new ATOM 0 HA THR A 30 -10.039 -1.425 1.508 1.00 0.00 H new ATOM 0 HB THR A 30 -11.824 -3.326 2.995 1.00 0.00 H new ATOM 0 HG1 THR A 30 -12.736 -1.265 3.095 1.00 0.00 H new ATOM 0 HG21 THR A 30 -10.379 -2.804 4.973 1.00 0.00 H new ATOM 0 HG22 THR A 30 -9.463 -3.583 3.661 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.329 -1.827 3.919 1.00 0.00 H new ATOM 447 N SER A 31 -10.705 -4.600 0.766 1.00 0.00 N ATOM 448 CA SER A 31 -10.135 -5.845 0.271 1.00 0.00 C ATOM 449 C SER A 31 -9.506 -5.682 -1.122 1.00 0.00 C ATOM 450 O SER A 31 -8.469 -6.291 -1.386 1.00 0.00 O ATOM 451 CB SER A 31 -11.240 -6.909 0.287 1.00 0.00 C ATOM 452 OG SER A 31 -10.708 -8.217 0.331 1.00 0.00 O ATOM 0 H SER A 31 -11.714 -4.640 0.909 1.00 0.00 H new ATOM 0 HA SER A 31 -9.316 -6.157 0.919 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.885 -6.750 1.151 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.863 -6.800 -0.601 1.00 0.00 H new ATOM 0 HG SER A 31 -11.441 -8.868 0.342 1.00 0.00 H new ATOM 458 N GLU A 32 -10.068 -4.848 -2.002 1.00 0.00 N ATOM 459 CA GLU A 32 -9.532 -4.627 -3.346 1.00 0.00 C ATOM 460 C GLU A 32 -8.137 -4.022 -3.255 1.00 0.00 C ATOM 461 O GLU A 32 -7.235 -4.449 -3.974 1.00 0.00 O ATOM 462 CB GLU A 32 -10.453 -3.735 -4.177 1.00 0.00 C ATOM 463 CG GLU A 32 -11.747 -4.450 -4.574 1.00 0.00 C ATOM 464 CD GLU A 32 -11.529 -5.755 -5.340 1.00 0.00 C ATOM 465 OE1 GLU A 32 -10.687 -5.788 -6.264 1.00 0.00 O ATOM 466 OE2 GLU A 32 -12.298 -6.715 -5.092 1.00 0.00 O ATOM 0 H GLU A 32 -10.909 -4.307 -1.801 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.470 -5.591 -3.850 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.696 -2.837 -3.609 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -9.928 -3.411 -5.076 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -12.324 -4.662 -3.673 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.348 -3.778 -5.186 1.00 0.00 H new ATOM 473 N ALA A 33 -7.926 -3.066 -2.344 1.00 0.00 N ATOM 474 CA ALA A 33 -6.602 -2.471 -2.186 1.00 0.00 C ATOM 475 C ALA A 33 -5.593 -3.538 -1.770 1.00 0.00 C ATOM 476 O ALA A 33 -4.443 -3.503 -2.207 1.00 0.00 O ATOM 477 CB ALA A 33 -6.620 -1.342 -1.159 1.00 0.00 C ATOM 0 H ALA A 33 -8.641 -2.696 -1.718 1.00 0.00 H new ATOM 0 HA ALA A 33 -6.306 -2.050 -3.147 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -5.619 -0.920 -1.065 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.312 -0.565 -1.484 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.941 -1.733 -0.194 1.00 0.00 H new ATOM 483 N TYR A 34 -6.016 -4.511 -0.959 1.00 0.00 N ATOM 484 CA TYR A 34 -5.136 -5.581 -0.519 1.00 0.00 C ATOM 485 C TYR A 34 -4.891 -6.571 -1.660 1.00 0.00 C ATOM 486 O TYR A 34 -3.792 -7.115 -1.763 1.00 0.00 O ATOM 487 CB TYR A 34 -5.701 -6.237 0.742 1.00 0.00 C ATOM 488 CG TYR A 34 -5.941 -5.291 1.909 1.00 0.00 C ATOM 489 CD1 TYR A 34 -5.203 -4.094 2.058 1.00 0.00 C ATOM 490 CD2 TYR A 34 -6.922 -5.612 2.859 1.00 0.00 C ATOM 491 CE1 TYR A 34 -5.470 -3.214 3.117 1.00 0.00 C ATOM 492 CE2 TYR A 34 -7.181 -4.744 3.935 1.00 0.00 C ATOM 493 CZ TYR A 34 -6.467 -3.534 4.063 1.00 0.00 C ATOM 494 OH TYR A 34 -6.723 -2.702 5.113 1.00 0.00 O ATOM 0 H TYR A 34 -6.967 -4.574 -0.596 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.161 -5.174 -0.251 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -6.643 -6.723 0.489 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -5.015 -7.020 1.064 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -4.425 -3.855 1.348 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -7.482 -6.531 2.764 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.913 -2.293 3.208 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -7.931 -5.005 4.667 1.00 0.00 H new ATOM 0 HH TYR A 34 -7.441 -3.080 5.662 1.00 0.00 H new ATOM 504 N ALA A 35 -5.865 -6.762 -2.560 1.00 0.00 N ATOM 505 CA ALA A 35 -5.715 -7.650 -3.710 1.00 0.00 C ATOM 506 C ALA A 35 -4.639 -7.039 -4.619 1.00 0.00 C ATOM 507 O ALA A 35 -3.755 -7.736 -5.127 1.00 0.00 O ATOM 508 CB ALA A 35 -7.053 -7.808 -4.445 1.00 0.00 C ATOM 0 H ALA A 35 -6.775 -6.304 -2.508 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.412 -8.649 -3.396 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.923 -8.473 -5.299 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.794 -8.231 -3.766 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.394 -6.833 -4.793 1.00 0.00 H new ATOM 514 N TYR A 36 -4.698 -5.719 -4.809 1.00 0.00 N ATOM 515 CA TYR A 36 -3.751 -4.970 -5.616 1.00 0.00 C ATOM 516 C TYR A 36 -2.372 -5.052 -4.949 1.00 0.00 C ATOM 517 O TYR A 36 -1.386 -5.413 -5.586 1.00 0.00 O ATOM 518 CB TYR A 36 -4.265 -3.527 -5.759 1.00 0.00 C ATOM 519 CG TYR A 36 -3.654 -2.772 -6.920 1.00 0.00 C ATOM 520 CD1 TYR A 36 -3.962 -3.180 -8.232 1.00 0.00 C ATOM 521 CD2 TYR A 36 -2.807 -1.667 -6.703 1.00 0.00 C ATOM 522 CE1 TYR A 36 -3.428 -2.494 -9.332 1.00 0.00 C ATOM 523 CE2 TYR A 36 -2.265 -0.971 -7.802 1.00 0.00 C ATOM 524 CZ TYR A 36 -2.577 -1.386 -9.118 1.00 0.00 C ATOM 525 OH TYR A 36 -2.053 -0.718 -10.182 1.00 0.00 O ATOM 0 H TYR A 36 -5.424 -5.135 -4.394 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.653 -5.383 -6.620 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.348 -3.548 -5.881 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -4.058 -2.985 -4.836 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.613 -4.026 -8.392 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -2.574 -1.354 -5.696 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.666 -2.810 -10.337 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -1.614 -0.124 -7.640 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.517 0.037 -9.862 1.00 0.00 H new ATOM 535 N ALA A 37 -2.305 -4.787 -3.641 1.00 0.00 N ATOM 536 CA ALA A 37 -1.079 -4.827 -2.854 1.00 0.00 C ATOM 537 C ALA A 37 -0.405 -6.208 -2.922 1.00 0.00 C ATOM 538 O ALA A 37 0.827 -6.293 -2.926 1.00 0.00 O ATOM 539 CB ALA A 37 -1.431 -4.477 -1.402 1.00 0.00 C ATOM 0 H ALA A 37 -3.125 -4.533 -3.091 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.369 -4.106 -3.260 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.527 -4.501 -0.793 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.868 -3.479 -1.364 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.148 -5.202 -1.016 1.00 0.00 H new ATOM 545 N ASP A 38 -1.189 -7.286 -2.979 1.00 0.00 N ATOM 546 CA ASP A 38 -0.716 -8.669 -3.050 1.00 0.00 C ATOM 547 C ASP A 38 0.002 -8.966 -4.371 1.00 0.00 C ATOM 548 O ASP A 38 1.020 -9.660 -4.368 1.00 0.00 O ATOM 549 CB ASP A 38 -1.907 -9.615 -2.872 1.00 0.00 C ATOM 550 CG ASP A 38 -1.477 -11.078 -2.847 1.00 0.00 C ATOM 551 OD1 ASP A 38 -0.948 -11.520 -1.803 1.00 0.00 O ATOM 552 OD2 ASP A 38 -1.782 -11.818 -3.810 1.00 0.00 O ATOM 0 H ASP A 38 -2.207 -7.217 -2.977 1.00 0.00 H new ATOM 0 HA ASP A 38 0.009 -8.822 -2.251 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.426 -9.374 -1.944 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -2.617 -9.460 -3.684 1.00 0.00 H new ATOM 557 N THR A 39 -0.454 -8.391 -5.491 1.00 0.00 N ATOM 558 CA THR A 39 0.173 -8.622 -6.795 1.00 0.00 C ATOM 559 C THR A 39 1.611 -8.084 -6.799 1.00 0.00 C ATOM 560 O THR A 39 2.507 -8.677 -7.401 1.00 0.00 O ATOM 561 CB THR A 39 -0.720 -8.046 -7.926 1.00 0.00 C ATOM 562 OG1 THR A 39 -0.720 -8.880 -9.062 1.00 0.00 O ATOM 563 CG2 THR A 39 -0.375 -6.655 -8.465 1.00 0.00 C ATOM 0 H THR A 39 -1.256 -7.762 -5.518 1.00 0.00 H new ATOM 0 HA THR A 39 0.254 -9.692 -6.988 1.00 0.00 H new ATOM 0 HB THR A 39 -1.679 -7.981 -7.412 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.293 -8.490 -9.755 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.082 -6.383 -9.249 1.00 0.00 H new ATOM 0 HG22 THR A 39 -0.432 -5.927 -7.656 1.00 0.00 H new ATOM 0 HG23 THR A 39 0.635 -6.664 -8.874 1.00 0.00 H new ATOM 571 N LEU A 40 1.844 -6.980 -6.087 1.00 0.00 N ATOM 572 CA LEU A 40 3.138 -6.314 -5.980 1.00 0.00 C ATOM 573 C LEU A 40 4.048 -6.946 -4.912 1.00 0.00 C ATOM 574 O LEU A 40 5.249 -6.686 -4.913 1.00 0.00 O ATOM 575 CB LEU A 40 2.875 -4.841 -5.621 1.00 0.00 C ATOM 576 CG LEU A 40 2.212 -3.985 -6.718 1.00 0.00 C ATOM 577 CD1 LEU A 40 1.531 -2.759 -6.094 1.00 0.00 C ATOM 578 CD2 LEU A 40 3.231 -3.541 -7.771 1.00 0.00 C ATOM 0 H LEU A 40 1.112 -6.512 -5.553 1.00 0.00 H new ATOM 0 HA LEU A 40 3.658 -6.415 -6.933 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.243 -4.812 -4.734 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.824 -4.378 -5.352 1.00 0.00 H new ATOM 0 HG LEU A 40 1.461 -4.600 -7.214 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.066 -2.162 -6.879 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.768 -3.087 -5.388 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.274 -2.156 -5.572 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.731 -2.939 -8.530 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.012 -2.948 -7.294 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.676 -4.419 -8.239 1.00 0.00 H new ATOM 590 N LYS A 41 3.519 -7.777 -4.007 1.00 0.00 N ATOM 591 CA LYS A 41 4.249 -8.420 -2.916 1.00 0.00 C ATOM 592 C LYS A 41 5.433 -9.279 -3.384 1.00 0.00 C ATOM 593 O LYS A 41 6.384 -9.435 -2.620 1.00 0.00 O ATOM 594 CB LYS A 41 3.237 -9.232 -2.071 1.00 0.00 C ATOM 595 CG LYS A 41 3.807 -9.685 -0.718 1.00 0.00 C ATOM 596 CD LYS A 41 3.016 -10.794 0.001 1.00 0.00 C ATOM 597 CE LYS A 41 2.150 -10.332 1.178 1.00 0.00 C ATOM 598 NZ LYS A 41 2.956 -9.965 2.364 1.00 0.00 N ATOM 0 H LYS A 41 2.530 -8.028 -4.018 1.00 0.00 H new ATOM 0 HA LYS A 41 4.710 -7.643 -2.306 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.348 -8.626 -1.899 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.921 -10.108 -2.637 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.828 -10.034 -0.873 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.863 -8.818 -0.059 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.374 -11.288 -0.728 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.721 -11.542 0.363 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.551 -9.475 0.870 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.454 -11.127 1.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 2.325 -9.660 3.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 3.508 -10.789 2.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.602 -9.188 2.118 1.00 0.00 H new ATOM 612 N GLN A 42 5.407 -9.839 -4.597 1.00 0.00 N ATOM 613 CA GLN A 42 6.510 -10.671 -5.066 1.00 0.00 C ATOM 614 C GLN A 42 7.778 -9.844 -5.295 1.00 0.00 C ATOM 615 O GLN A 42 8.796 -10.090 -4.652 1.00 0.00 O ATOM 616 CB GLN A 42 6.107 -11.433 -6.342 1.00 0.00 C ATOM 617 CG GLN A 42 7.173 -12.406 -6.875 1.00 0.00 C ATOM 618 CD GLN A 42 7.420 -13.571 -5.921 1.00 0.00 C ATOM 619 OE1 GLN A 42 6.485 -14.218 -5.465 1.00 0.00 O ATOM 620 NE2 GLN A 42 8.657 -13.856 -5.568 1.00 0.00 N ATOM 0 H GLN A 42 4.642 -9.731 -5.263 1.00 0.00 H new ATOM 0 HA GLN A 42 6.735 -11.400 -4.288 1.00 0.00 H new ATOM 0 HB2 GLN A 42 5.193 -11.992 -6.141 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.873 -10.709 -7.122 1.00 0.00 H new ATOM 0 HG2 GLN A 42 6.857 -12.793 -7.844 1.00 0.00 H new ATOM 0 HG3 GLN A 42 8.106 -11.867 -7.036 1.00 0.00 H new ATOM 0 HE21 GLN A 42 9.434 -13.316 -5.949 1.00 0.00 H new ATOM 0 HE22 GLN A 42 8.838 -14.617 -4.913 1.00 0.00 H new ATOM 629 N ASP A 43 7.719 -8.871 -6.204 1.00 0.00 N ATOM 630 CA ASP A 43 8.856 -8.025 -6.565 1.00 0.00 C ATOM 631 C ASP A 43 9.119 -6.864 -5.603 1.00 0.00 C ATOM 632 O ASP A 43 10.221 -6.318 -5.608 1.00 0.00 O ATOM 633 CB ASP A 43 8.628 -7.501 -7.990 1.00 0.00 C ATOM 634 CG ASP A 43 9.914 -7.028 -8.664 1.00 0.00 C ATOM 635 OD1 ASP A 43 10.292 -5.843 -8.534 1.00 0.00 O ATOM 636 OD2 ASP A 43 10.516 -7.806 -9.437 1.00 0.00 O ATOM 0 H ASP A 43 6.867 -8.645 -6.718 1.00 0.00 H new ATOM 0 HA ASP A 43 9.751 -8.644 -6.502 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.177 -8.289 -8.593 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.916 -6.676 -7.958 1.00 0.00 H new ATOM 641 N ASN A 44 8.149 -6.480 -4.762 1.00 0.00 N ATOM 642 CA ASN A 44 8.316 -5.365 -3.821 1.00 0.00 C ATOM 643 C ASN A 44 8.517 -5.834 -2.383 1.00 0.00 C ATOM 644 O ASN A 44 8.958 -5.033 -1.557 1.00 0.00 O ATOM 645 CB ASN A 44 7.174 -4.351 -3.915 1.00 0.00 C ATOM 646 CG ASN A 44 7.030 -3.717 -5.286 1.00 0.00 C ATOM 647 OD1 ASN A 44 7.560 -2.641 -5.540 1.00 0.00 O ATOM 648 ND2 ASN A 44 6.317 -4.374 -6.183 1.00 0.00 N ATOM 0 H ASN A 44 7.234 -6.929 -4.715 1.00 0.00 H new ATOM 0 HA ASN A 44 9.232 -4.857 -4.123 1.00 0.00 H new ATOM 0 HB2 ASN A 44 6.239 -4.846 -3.654 1.00 0.00 H new ATOM 0 HB3 ASN A 44 7.336 -3.566 -3.177 1.00 0.00 H new ATOM 0 HD21 ASN A 44 6.194 -3.988 -7.119 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.889 -5.267 -5.940 1.00 0.00 H new ATOM 655 N GLY A 45 8.242 -7.103 -2.065 1.00 0.00 N ATOM 656 CA GLY A 45 8.452 -7.625 -0.722 1.00 0.00 C ATOM 657 C GLY A 45 7.261 -7.463 0.210 1.00 0.00 C ATOM 658 O GLY A 45 6.118 -7.294 -0.223 1.00 0.00 O ATOM 0 H GLY A 45 7.872 -7.786 -2.726 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.701 -8.684 -0.792 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.313 -7.123 -0.281 1.00 0.00 H new ATOM 662 N GLU A 46 7.507 -7.633 1.511 1.00 0.00 N ATOM 663 CA GLU A 46 6.481 -7.511 2.539 1.00 0.00 C ATOM 664 C GLU A 46 5.893 -6.104 2.533 1.00 0.00 C ATOM 665 O GLU A 46 6.465 -5.155 1.983 1.00 0.00 O ATOM 666 CB GLU A 46 7.016 -7.794 3.948 1.00 0.00 C ATOM 667 CG GLU A 46 7.436 -9.240 4.202 1.00 0.00 C ATOM 668 CD GLU A 46 7.121 -9.648 5.638 1.00 0.00 C ATOM 669 OE1 GLU A 46 5.982 -10.113 5.872 1.00 0.00 O ATOM 670 OE2 GLU A 46 7.938 -9.372 6.549 1.00 0.00 O ATOM 0 H GLU A 46 8.431 -7.860 1.879 1.00 0.00 H new ATOM 0 HA GLU A 46 5.722 -8.256 2.300 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.872 -7.145 4.132 1.00 0.00 H new ATOM 0 HB3 GLU A 46 6.249 -7.522 4.673 1.00 0.00 H new ATOM 0 HG2 GLU A 46 6.917 -9.902 3.508 1.00 0.00 H new ATOM 0 HG3 GLU A 46 8.503 -9.353 4.012 1.00 0.00 H new ATOM 677 N TRP A 47 4.727 -5.987 3.162 1.00 0.00 N ATOM 678 CA TRP A 47 4.015 -4.736 3.245 1.00 0.00 C ATOM 679 C TRP A 47 3.244 -4.616 4.563 1.00 0.00 C ATOM 680 O TRP A 47 2.898 -5.622 5.194 1.00 0.00 O ATOM 681 CB TRP A 47 3.171 -4.620 1.974 1.00 0.00 C ATOM 682 CG TRP A 47 2.114 -5.637 1.656 1.00 0.00 C ATOM 683 CD1 TRP A 47 2.240 -6.618 0.733 1.00 0.00 C ATOM 684 CD2 TRP A 47 0.697 -5.605 2.009 1.00 0.00 C ATOM 685 NE1 TRP A 47 1.012 -7.204 0.500 1.00 0.00 N ATOM 686 CE2 TRP A 47 0.023 -6.613 1.257 1.00 0.00 C ATOM 687 CE3 TRP A 47 -0.104 -4.755 2.803 1.00 0.00 C ATOM 688 CZ2 TRP A 47 -1.363 -6.792 1.319 1.00 0.00 C ATOM 689 CZ3 TRP A 47 -1.502 -4.902 2.842 1.00 0.00 C ATOM 690 CH2 TRP A 47 -2.129 -5.933 2.122 1.00 0.00 C ATOM 0 H TRP A 47 4.257 -6.764 3.626 1.00 0.00 H new ATOM 0 HA TRP A 47 4.689 -3.880 3.278 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.680 -3.647 2.004 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.862 -4.603 1.131 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.164 -6.901 0.250 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.856 -7.975 -0.149 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.365 -3.979 3.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.838 -7.582 0.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -2.097 -4.218 3.429 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.199 -6.064 2.187 1.00 0.00 H new ATOM 701 N THR A 48 3.006 -3.379 4.990 1.00 0.00 N ATOM 702 CA THR A 48 2.307 -2.982 6.211 1.00 0.00 C ATOM 703 C THR A 48 1.464 -1.748 5.897 1.00 0.00 C ATOM 704 O THR A 48 2.003 -0.708 5.501 1.00 0.00 O ATOM 705 CB THR A 48 3.300 -2.713 7.363 1.00 0.00 C ATOM 706 OG1 THR A 48 4.429 -1.974 6.929 1.00 0.00 O ATOM 707 CG2 THR A 48 3.813 -4.015 7.979 1.00 0.00 C ATOM 0 H THR A 48 3.318 -2.569 4.454 1.00 0.00 H new ATOM 0 HA THR A 48 1.659 -3.791 6.547 1.00 0.00 H new ATOM 0 HB THR A 48 2.743 -2.138 8.103 1.00 0.00 H new ATOM 0 HG1 THR A 48 4.140 -1.265 6.317 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.509 -3.786 8.786 1.00 0.00 H new ATOM 0 HG22 THR A 48 2.973 -4.586 8.375 1.00 0.00 H new ATOM 0 HG23 THR A 48 4.323 -4.603 7.216 1.00 0.00 H new ATOM 715 N VAL A 49 0.145 -1.855 6.052 1.00 0.00 N ATOM 716 CA VAL A 49 -0.770 -0.763 5.770 1.00 0.00 C ATOM 717 C VAL A 49 -1.062 0.007 7.054 1.00 0.00 C ATOM 718 O VAL A 49 -1.152 -0.590 8.126 1.00 0.00 O ATOM 719 CB VAL A 49 -2.040 -1.308 5.077 1.00 0.00 C ATOM 720 CG1 VAL A 49 -2.718 -2.482 5.807 1.00 0.00 C ATOM 721 CG2 VAL A 49 -3.079 -0.202 4.844 1.00 0.00 C ATOM 0 H VAL A 49 -0.315 -2.705 6.378 1.00 0.00 H new ATOM 0 HA VAL A 49 -0.318 -0.055 5.076 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.675 -1.692 4.124 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.599 -2.798 5.248 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.019 -3.315 5.884 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.016 -2.165 6.806 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.957 -0.625 4.355 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -3.370 0.231 5.801 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -2.649 0.574 4.210 1.00 0.00 H new ATOM 731 N ASP A 50 -1.195 1.330 6.956 1.00 0.00 N ATOM 732 CA ASP A 50 -1.509 2.212 8.075 1.00 0.00 C ATOM 733 C ASP A 50 -2.908 2.758 7.841 1.00 0.00 C ATOM 734 O ASP A 50 -3.287 3.004 6.691 1.00 0.00 O ATOM 735 CB ASP A 50 -0.498 3.347 8.289 1.00 0.00 C ATOM 736 CG ASP A 50 -0.185 3.423 9.785 1.00 0.00 C ATOM 737 OD1 ASP A 50 0.466 2.494 10.321 1.00 0.00 O ATOM 738 OD2 ASP A 50 -0.700 4.351 10.447 1.00 0.00 O ATOM 0 H ASP A 50 -1.084 1.828 6.073 1.00 0.00 H new ATOM 0 HA ASP A 50 -1.454 1.630 8.995 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.412 3.160 7.718 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -0.907 4.294 7.936 1.00 0.00 H new ATOM 743 N VAL A 51 -3.686 2.887 8.912 1.00 0.00 N ATOM 744 CA VAL A 51 -5.053 3.375 8.869 1.00 0.00 C ATOM 745 C VAL A 51 -5.069 4.877 9.132 1.00 0.00 C ATOM 746 O VAL A 51 -4.534 5.339 10.147 1.00 0.00 O ATOM 747 CB VAL A 51 -5.902 2.616 9.912 1.00 0.00 C ATOM 748 CG1 VAL A 51 -7.372 3.065 9.899 1.00 0.00 C ATOM 749 CG2 VAL A 51 -5.859 1.095 9.680 1.00 0.00 C ATOM 0 H VAL A 51 -3.373 2.649 9.853 1.00 0.00 H new ATOM 0 HA VAL A 51 -5.481 3.198 7.882 1.00 0.00 H new ATOM 0 HB VAL A 51 -5.462 2.853 10.881 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -7.930 2.504 10.649 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -7.429 4.130 10.125 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -7.800 2.880 8.914 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -6.468 0.595 10.433 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.249 0.867 8.688 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -4.830 0.745 9.754 1.00 0.00 H new ATOM 759 N ALA A 52 -5.686 5.620 8.218 1.00 0.00 N ATOM 760 CA ALA A 52 -5.891 7.057 8.243 1.00 0.00 C ATOM 761 C ALA A 52 -7.327 7.249 7.735 1.00 0.00 C ATOM 762 O ALA A 52 -7.831 6.430 6.957 1.00 0.00 O ATOM 763 CB ALA A 52 -4.838 7.779 7.394 1.00 0.00 C ATOM 0 H ALA A 52 -6.084 5.197 7.379 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.773 7.491 9.236 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.016 8.854 7.431 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.844 7.562 7.785 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -4.905 7.435 6.362 1.00 0.00 H new ATOM 769 N ASP A 53 -7.991 8.328 8.151 1.00 0.00 N ATOM 770 CA ASP A 53 -9.376 8.653 7.788 1.00 0.00 C ATOM 771 C ASP A 53 -10.296 7.442 8.044 1.00 0.00 C ATOM 772 O ASP A 53 -11.141 7.116 7.214 1.00 0.00 O ATOM 773 CB ASP A 53 -9.489 9.163 6.333 1.00 0.00 C ATOM 774 CG ASP A 53 -8.931 10.558 6.089 1.00 0.00 C ATOM 775 OD1 ASP A 53 -9.416 11.522 6.727 1.00 0.00 O ATOM 776 OD2 ASP A 53 -8.126 10.726 5.141 1.00 0.00 O ATOM 0 H ASP A 53 -7.570 9.022 8.768 1.00 0.00 H new ATOM 0 HA ASP A 53 -9.707 9.472 8.427 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -8.971 8.462 5.678 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -10.539 9.154 6.042 1.00 0.00 H new ATOM 781 N GLN A 54 -10.121 6.736 9.171 1.00 0.00 N ATOM 782 CA GLN A 54 -10.883 5.543 9.593 1.00 0.00 C ATOM 783 C GLN A 54 -10.658 4.331 8.678 1.00 0.00 C ATOM 784 O GLN A 54 -11.182 3.248 8.939 1.00 0.00 O ATOM 785 CB GLN A 54 -12.397 5.827 9.684 1.00 0.00 C ATOM 786 CG GLN A 54 -12.765 7.051 10.539 1.00 0.00 C ATOM 787 CD GLN A 54 -14.187 7.539 10.291 1.00 0.00 C ATOM 788 OE1 GLN A 54 -14.953 7.801 11.217 1.00 0.00 O ATOM 789 NE2 GLN A 54 -14.564 7.734 9.037 1.00 0.00 N ATOM 0 H GLN A 54 -9.406 6.993 9.852 1.00 0.00 H new ATOM 0 HA GLN A 54 -10.499 5.300 10.584 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -12.788 5.972 8.677 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -12.895 4.949 10.096 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -12.651 6.799 11.593 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -12.066 7.860 10.327 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -13.925 7.515 8.273 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -15.493 8.103 8.835 1.00 0.00 H new ATOM 798 N GLY A 55 -9.858 4.480 7.627 1.00 0.00 N ATOM 799 CA GLY A 55 -9.542 3.470 6.640 1.00 0.00 C ATOM 800 C GLY A 55 -9.727 4.024 5.233 1.00 0.00 C ATOM 801 O GLY A 55 -9.170 3.439 4.310 1.00 0.00 O ATOM 0 H GLY A 55 -9.388 5.365 7.436 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -8.514 3.133 6.772 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -10.184 2.600 6.782 1.00 0.00 H new ATOM 805 N TYR A 56 -10.411 5.170 5.051 1.00 0.00 N ATOM 806 CA TYR A 56 -10.629 5.767 3.730 1.00 0.00 C ATOM 807 C TYR A 56 -9.306 6.160 3.056 1.00 0.00 C ATOM 808 O TYR A 56 -9.290 6.472 1.860 1.00 0.00 O ATOM 809 CB TYR A 56 -11.573 6.977 3.814 1.00 0.00 C ATOM 810 CG TYR A 56 -12.929 6.762 4.474 1.00 0.00 C ATOM 811 CD1 TYR A 56 -13.701 5.616 4.203 1.00 0.00 C ATOM 812 CD2 TYR A 56 -13.459 7.756 5.317 1.00 0.00 C ATOM 813 CE1 TYR A 56 -14.975 5.457 4.777 1.00 0.00 C ATOM 814 CE2 TYR A 56 -14.732 7.609 5.892 1.00 0.00 C ATOM 815 CZ TYR A 56 -15.496 6.451 5.629 1.00 0.00 C ATOM 816 OH TYR A 56 -16.737 6.306 6.169 1.00 0.00 O ATOM 0 H TYR A 56 -10.825 5.702 5.816 1.00 0.00 H new ATOM 0 HA TYR A 56 -11.103 5.005 3.111 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -11.057 7.770 4.355 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -11.745 7.341 2.801 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -13.311 4.851 3.548 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -12.880 8.643 5.525 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -15.555 4.571 4.564 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -15.126 8.382 6.535 1.00 0.00 H new ATOM 0 HH TYR A 56 -16.941 7.081 6.733 1.00 0.00 H new ATOM 826 N THR A 57 -8.207 6.169 3.813 1.00 0.00 N ATOM 827 CA THR A 57 -6.860 6.473 3.389 1.00 0.00 C ATOM 828 C THR A 57 -6.009 5.313 3.904 1.00 0.00 C ATOM 829 O THR A 57 -5.722 5.218 5.097 1.00 0.00 O ATOM 830 CB THR A 57 -6.415 7.839 3.926 1.00 0.00 C ATOM 831 OG1 THR A 57 -7.310 8.838 3.474 1.00 0.00 O ATOM 832 CG2 THR A 57 -5.010 8.177 3.419 1.00 0.00 C ATOM 0 H THR A 57 -8.250 5.947 4.808 1.00 0.00 H new ATOM 0 HA THR A 57 -6.766 6.560 2.307 1.00 0.00 H new ATOM 0 HB THR A 57 -6.410 7.800 5.015 1.00 0.00 H new ATOM 0 HG1 THR A 57 -7.648 9.345 4.241 1.00 0.00 H new ATOM 0 HG21 THR A 57 -4.707 9.149 3.808 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.308 7.415 3.758 1.00 0.00 H new ATOM 0 HG23 THR A 57 -5.014 8.207 2.329 1.00 0.00 H new ATOM 840 N LEU A 58 -5.660 4.387 3.013 1.00 0.00 N ATOM 841 CA LEU A 58 -4.846 3.221 3.328 1.00 0.00 C ATOM 842 C LEU A 58 -3.417 3.551 2.961 1.00 0.00 C ATOM 843 O LEU A 58 -3.124 3.721 1.776 1.00 0.00 O ATOM 844 CB LEU A 58 -5.335 1.990 2.545 1.00 0.00 C ATOM 845 CG LEU A 58 -6.715 1.491 2.997 1.00 0.00 C ATOM 846 CD1 LEU A 58 -7.098 0.244 2.193 1.00 0.00 C ATOM 847 CD2 LEU A 58 -6.714 1.177 4.496 1.00 0.00 C ATOM 0 H LEU A 58 -5.942 4.430 2.034 1.00 0.00 H new ATOM 0 HA LEU A 58 -4.921 2.981 4.389 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.375 2.235 1.484 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.610 1.184 2.659 1.00 0.00 H new ATOM 0 HG LEU A 58 -7.450 2.276 2.816 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.078 -0.110 2.515 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.132 0.491 1.132 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -6.357 -0.538 2.360 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -7.701 0.825 4.795 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -5.975 0.404 4.705 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -6.465 2.078 5.056 1.00 0.00 H new ATOM 859 N ASN A 59 -2.525 3.675 3.943 1.00 0.00 N ATOM 860 CA ASN A 59 -1.136 3.991 3.631 1.00 0.00 C ATOM 861 C ASN A 59 -0.383 2.681 3.550 1.00 0.00 C ATOM 862 O ASN A 59 0.099 2.172 4.561 1.00 0.00 O ATOM 863 CB ASN A 59 -0.553 4.998 4.623 1.00 0.00 C ATOM 864 CG ASN A 59 -1.339 6.297 4.573 1.00 0.00 C ATOM 865 OD1 ASN A 59 -1.744 6.744 3.499 1.00 0.00 O ATOM 866 ND2 ASN A 59 -1.601 6.894 5.721 1.00 0.00 N ATOM 0 H ASN A 59 -2.733 3.565 4.935 1.00 0.00 H new ATOM 0 HA ASN A 59 -1.048 4.495 2.669 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -0.582 4.585 5.631 1.00 0.00 H new ATOM 0 HB3 ASN A 59 0.494 5.188 4.387 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -2.154 7.751 5.736 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -1.251 6.498 6.593 1.00 0.00 H new ATOM 873 N ILE A 60 -0.320 2.117 2.348 1.00 0.00 N ATOM 874 CA ILE A 60 0.305 0.843 2.039 1.00 0.00 C ATOM 875 C ILE A 60 1.795 1.073 1.707 1.00 0.00 C ATOM 876 O ILE A 60 2.162 1.514 0.615 1.00 0.00 O ATOM 877 CB ILE A 60 -0.548 0.137 0.938 1.00 0.00 C ATOM 878 CG1 ILE A 60 -2.073 0.299 1.177 1.00 0.00 C ATOM 879 CG2 ILE A 60 -0.236 -1.360 0.856 1.00 0.00 C ATOM 880 CD1 ILE A 60 -3.004 -0.596 0.348 1.00 0.00 C ATOM 0 H ILE A 60 -0.725 2.561 1.524 1.00 0.00 H new ATOM 0 HA ILE A 60 0.319 0.156 2.885 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.278 0.626 0.002 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -2.273 0.112 2.232 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -2.339 1.338 0.982 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.849 -1.817 0.079 1.00 0.00 H new ATOM 0 HG22 ILE A 60 0.818 -1.499 0.616 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -0.455 -1.830 1.815 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -4.041 -0.384 0.610 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -2.850 -0.398 -0.713 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -2.783 -1.643 0.557 1.00 0.00 H new ATOM 892 N GLN A 61 2.663 0.776 2.679 1.00 0.00 N ATOM 893 CA GLN A 61 4.117 0.901 2.617 1.00 0.00 C ATOM 894 C GLN A 61 4.810 -0.447 2.424 1.00 0.00 C ATOM 895 O GLN A 61 4.393 -1.435 3.035 1.00 0.00 O ATOM 896 CB GLN A 61 4.652 1.551 3.897 1.00 0.00 C ATOM 897 CG GLN A 61 4.254 3.029 4.021 1.00 0.00 C ATOM 898 CD GLN A 61 4.988 3.779 5.124 1.00 0.00 C ATOM 899 OE1 GLN A 61 6.257 3.476 5.349 1.00 0.00 O flip ATOM 900 NE2 GLN A 61 4.428 4.694 5.726 1.00 0.00 N flip ATOM 0 H GLN A 61 2.348 0.421 3.582 1.00 0.00 H new ATOM 0 HA GLN A 61 4.339 1.526 1.752 1.00 0.00 H new ATOM 0 HB2 GLN A 61 4.277 1.004 4.762 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.739 1.469 3.915 1.00 0.00 H new ATOM 0 HG2 GLN A 61 4.443 3.526 3.070 1.00 0.00 H new ATOM 0 HG3 GLN A 61 3.182 3.091 4.205 1.00 0.00 H new ATOM 0 HE21 GLN A 61 3.449 4.907 5.534 1.00 0.00 H new ATOM 0 HE22 GLN A 61 4.943 5.240 6.417 1.00 0.00 H new ATOM 909 N PHE A 62 5.821 -0.491 1.547 1.00 0.00 N ATOM 910 CA PHE A 62 6.613 -1.685 1.250 1.00 0.00 C ATOM 911 C PHE A 62 7.920 -1.709 2.034 1.00 0.00 C ATOM 912 O PHE A 62 8.631 -0.698 2.104 1.00 0.00 O ATOM 913 CB PHE A 62 7.012 -1.707 -0.231 1.00 0.00 C ATOM 914 CG PHE A 62 5.928 -2.244 -1.118 1.00 0.00 C ATOM 915 CD1 PHE A 62 5.643 -3.620 -1.078 1.00 0.00 C ATOM 916 CD2 PHE A 62 5.179 -1.387 -1.943 1.00 0.00 C ATOM 917 CE1 PHE A 62 4.602 -4.134 -1.858 1.00 0.00 C ATOM 918 CE2 PHE A 62 4.138 -1.905 -2.725 1.00 0.00 C ATOM 919 CZ PHE A 62 3.853 -3.276 -2.678 1.00 0.00 C ATOM 0 H PHE A 62 6.116 0.326 1.012 1.00 0.00 H new ATOM 0 HA PHE A 62 5.988 -2.537 1.519 1.00 0.00 H new ATOM 0 HB2 PHE A 62 7.267 -0.696 -0.549 1.00 0.00 H new ATOM 0 HB3 PHE A 62 7.908 -2.315 -0.352 1.00 0.00 H new ATOM 0 HD1 PHE A 62 6.225 -4.277 -0.448 1.00 0.00 H new ATOM 0 HD2 PHE A 62 5.405 -0.331 -1.974 1.00 0.00 H new ATOM 0 HE1 PHE A 62 4.375 -5.189 -1.829 1.00 0.00 H new ATOM 0 HE2 PHE A 62 3.559 -1.251 -3.360 1.00 0.00 H new ATOM 0 HZ PHE A 62 3.049 -3.676 -3.278 1.00 0.00 H new ATOM 929 N ALA A 63 8.280 -2.885 2.548 1.00 0.00 N ATOM 930 CA ALA A 63 9.515 -3.086 3.295 1.00 0.00 C ATOM 931 C ALA A 63 10.681 -3.448 2.362 1.00 0.00 C ATOM 932 O ALA A 63 11.836 -3.289 2.760 1.00 0.00 O ATOM 933 CB ALA A 63 9.328 -4.223 4.300 1.00 0.00 C ATOM 0 H ALA A 63 7.716 -3.730 2.455 1.00 0.00 H new ATOM 0 HA ALA A 63 9.749 -2.153 3.808 1.00 0.00 H new ATOM 0 HB1 ALA A 63 10.253 -4.372 4.857 1.00 0.00 H new ATOM 0 HB2 ALA A 63 8.524 -3.969 4.991 1.00 0.00 H new ATOM 0 HB3 ALA A 63 9.073 -5.140 3.769 1.00 0.00 H new ATOM 939 N GLY A 64 10.411 -3.852 1.117 1.00 0.00 N ATOM 940 CA GLY A 64 11.434 -4.252 0.159 1.00 0.00 C ATOM 941 C GLY A 64 11.742 -5.736 0.368 1.00 0.00 C ATOM 942 O GLY A 64 11.335 -6.329 1.372 1.00 0.00 O ATOM 0 H GLY A 64 9.463 -3.909 0.746 1.00 0.00 H new ATOM 0 HA2 GLY A 64 11.088 -4.077 -0.860 1.00 0.00 H new ATOM 0 HA3 GLY A 64 12.336 -3.655 0.296 1.00 0.00 H new