USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 367 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 23 MET CE :methyl 165:sc= -0.0384 (180deg=-0.357) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 27 GLN :FLIP amide:sc= -0.0475 F(o=-1.3!,f=-0.048) USER MOD Single : A 32 THR OG1 : rot -76:sc= 1.26 USER MOD Single : A 35 GLN : amide:sc= 0.679 K(o=0.68,f=-3!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -0.303 X(o=-0.3,f=-0.13) USER MOD Single : A 45 LYS NZ :NH3+ -166:sc= -0.0325 (180deg=-0.222) USER MOD Single : A 47 SER OG : rot 82:sc= 0.296 USER MOD Single : A 48 ASN : amide:sc= -0.07 X(o=-0.07,f=-0.062) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.41 X(o=-0.41,f=-0.092) USER MOD Single : A 56 SER OG : rot 77:sc= 0.275 USER MOD Single : A 59 THR OG1 : rot -78:sc= 0.525 USER MOD Single : A 103 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 23 1.199 -2.432 -1.713 1.00 0.00 N ATOM 19 CA MET A 23 0.488 -3.466 -2.505 1.00 0.00 C ATOM 20 C MET A 23 -0.374 -2.875 -3.647 1.00 0.00 C ATOM 21 O MET A 23 -0.143 -3.191 -4.810 1.00 0.00 O ATOM 22 CB MET A 23 -0.393 -4.329 -1.564 1.00 0.00 C ATOM 23 CG MET A 23 -1.140 -5.485 -2.254 1.00 0.00 C ATOM 24 SD MET A 23 -0.031 -6.705 -3.000 1.00 0.00 S ATOM 25 CE MET A 23 0.817 -7.354 -1.558 1.00 0.00 C ATOM 0 HA MET A 23 1.251 -4.083 -2.981 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.238 -4.742 -0.777 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.124 -3.681 -1.079 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.779 -5.983 -1.525 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.793 -5.078 -3.025 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.326 -8.281 -1.822 1.00 0.00 H new ATOM 0 HE2 MET A 23 1.549 -6.626 -1.208 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.093 -7.550 -0.767 1.00 0.00 H new ATOM 35 N LEU A 24 -1.336 -1.998 -3.292 1.00 0.00 N ATOM 36 CA LEU A 24 -2.289 -1.377 -4.257 1.00 0.00 C ATOM 37 C LEU A 24 -1.571 -0.562 -5.370 1.00 0.00 C ATOM 38 O LEU A 24 -2.007 -0.579 -6.533 1.00 0.00 O ATOM 39 CB LEU A 24 -3.344 -0.483 -3.521 1.00 0.00 C ATOM 40 CG LEU A 24 -2.814 0.776 -2.744 1.00 0.00 C ATOM 41 CD1 LEU A 24 -3.925 1.822 -2.532 1.00 0.00 C ATOM 42 CD2 LEU A 24 -2.159 0.410 -1.387 1.00 0.00 C ATOM 0 H LEU A 24 -1.480 -1.695 -2.329 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.808 -2.202 -4.745 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.069 -0.141 -4.260 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.883 -1.113 -2.813 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.040 1.212 -3.375 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.521 2.678 -1.991 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.305 2.150 -3.499 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.737 1.379 -1.955 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.811 1.318 -0.894 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.891 -0.090 -0.753 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.313 -0.256 -1.559 1.00 0.00 H new ATOM 54 N LEU A 25 -0.464 0.128 -5.001 1.00 0.00 N ATOM 55 CA LEU A 25 0.358 0.909 -5.954 1.00 0.00 C ATOM 56 C LEU A 25 1.046 -0.028 -6.958 1.00 0.00 C ATOM 57 O LEU A 25 1.006 0.216 -8.164 1.00 0.00 O ATOM 58 CB LEU A 25 1.433 1.777 -5.216 1.00 0.00 C ATOM 59 CG LEU A 25 0.956 3.121 -4.555 1.00 0.00 C ATOM 60 CD1 LEU A 25 0.327 4.070 -5.589 1.00 0.00 C ATOM 61 CD2 LEU A 25 0.010 2.893 -3.361 1.00 0.00 C ATOM 0 H LEU A 25 -0.119 0.158 -4.042 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.312 1.584 -6.487 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.885 1.162 -4.438 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.221 2.015 -5.931 1.00 0.00 H new ATOM 0 HG LEU A 25 1.851 3.601 -4.160 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.010 4.988 -5.094 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.061 4.308 -6.359 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.536 3.588 -6.048 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.288 3.855 -2.944 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.876 2.353 -3.696 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.523 2.309 -2.597 1.00 0.00 H new ATOM 73 N ASN A 26 1.649 -1.105 -6.423 1.00 0.00 N ATOM 74 CA ASN A 26 2.426 -2.088 -7.210 1.00 0.00 C ATOM 75 C ASN A 26 1.520 -2.847 -8.182 1.00 0.00 C ATOM 76 O ASN A 26 1.886 -3.057 -9.344 1.00 0.00 O ATOM 77 CB ASN A 26 3.142 -3.106 -6.284 1.00 0.00 C ATOM 78 CG ASN A 26 4.113 -2.481 -5.279 1.00 0.00 C ATOM 79 OD1 ASN A 26 4.657 -1.402 -5.503 1.00 0.00 O ATOM 80 ND2 ASN A 26 4.348 -3.163 -4.167 1.00 0.00 N ATOM 0 H ASN A 26 1.612 -1.322 -5.427 1.00 0.00 H new ATOM 0 HA ASN A 26 3.175 -1.531 -7.774 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.388 -3.672 -5.737 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.688 -3.818 -6.903 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.995 -2.795 -3.470 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.882 -4.056 -4.008 1.00 0.00 H new ATOM 87 N GLN A 27 0.332 -3.236 -7.677 1.00 0.00 N ATOM 88 CA GLN A 27 -0.662 -3.992 -8.438 1.00 0.00 C ATOM 89 C GLN A 27 -1.192 -3.173 -9.609 1.00 0.00 C ATOM 90 O GLN A 27 -1.149 -3.655 -10.741 1.00 0.00 O ATOM 91 CB GLN A 27 -1.821 -4.456 -7.542 1.00 0.00 C ATOM 92 CG GLN A 27 -1.453 -5.560 -6.525 1.00 0.00 C ATOM 93 CD GLN A 27 -2.661 -6.368 -6.055 1.00 0.00 C ATOM 94 OE1 GLN A 27 -3.609 -6.629 -6.959 1.00 0.00 O flip ATOM 95 NE2 GLN A 27 -2.720 -6.808 -4.909 1.00 0.00 N flip ATOM 0 H GLN A 27 0.041 -3.029 -6.722 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.165 -4.878 -8.833 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.208 -3.595 -6.998 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.629 -4.821 -8.177 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.726 -6.234 -6.977 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.970 -5.104 -5.661 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.980 -6.591 -4.241 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.509 -7.390 -4.626 1.00 0.00 H new ATOM 104 N LEU A 28 -1.668 -1.926 -9.327 1.00 0.00 N ATOM 105 CA LEU A 28 -2.188 -1.026 -10.375 1.00 0.00 C ATOM 106 C LEU A 28 -1.112 -0.781 -11.450 1.00 0.00 C ATOM 107 O LEU A 28 -1.391 -0.906 -12.636 1.00 0.00 O ATOM 108 CB LEU A 28 -2.650 0.326 -9.785 1.00 0.00 C ATOM 109 CG LEU A 28 -3.481 1.193 -10.778 1.00 0.00 C ATOM 110 CD1 LEU A 28 -4.827 0.531 -11.086 1.00 0.00 C ATOM 111 CD2 LEU A 28 -3.677 2.618 -10.270 1.00 0.00 C ATOM 0 H LEU A 28 -1.698 -1.532 -8.387 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.052 -1.513 -10.828 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.248 0.138 -8.893 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.774 0.892 -9.468 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.910 1.259 -11.704 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.389 1.155 -11.781 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.657 -0.448 -11.533 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.395 0.414 -10.163 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.261 3.185 -10.994 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.204 2.595 -9.316 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.705 3.093 -10.136 1.00 0.00 H new ATOM 123 N ARG A 29 0.121 -0.475 -10.986 1.00 0.00 N ATOM 124 CA ARG A 29 1.316 -0.265 -11.843 1.00 0.00 C ATOM 125 C ARG A 29 1.561 -1.456 -12.780 1.00 0.00 C ATOM 126 O ARG A 29 1.928 -1.276 -13.947 1.00 0.00 O ATOM 127 CB ARG A 29 2.560 -0.052 -10.931 1.00 0.00 C ATOM 128 CG ARG A 29 3.922 0.055 -11.657 1.00 0.00 C ATOM 129 CD ARG A 29 5.096 0.320 -10.696 1.00 0.00 C ATOM 130 NE ARG A 29 6.393 0.222 -11.386 1.00 0.00 N ATOM 131 CZ ARG A 29 7.599 0.373 -10.810 1.00 0.00 C ATOM 132 NH1 ARG A 29 7.715 0.689 -9.526 1.00 0.00 N ATOM 133 NH2 ARG A 29 8.693 0.202 -11.532 1.00 0.00 N ATOM 0 H ARG A 29 0.319 -0.365 -9.992 1.00 0.00 H new ATOM 0 HA ARG A 29 1.143 0.613 -12.465 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.408 0.857 -10.349 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.612 -0.879 -10.222 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.109 -0.869 -12.205 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.873 0.858 -12.393 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.991 1.312 -10.257 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.064 -0.397 -9.876 1.00 0.00 H new ATOM 0 HE ARG A 29 6.375 0.023 -12.386 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.880 0.822 -8.956 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.640 0.799 -9.109 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.619 -0.043 -12.519 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.611 0.315 -11.102 1.00 0.00 H new ATOM 147 N GLU A 30 1.350 -2.664 -12.240 1.00 0.00 N ATOM 148 CA GLU A 30 1.591 -3.920 -12.950 1.00 0.00 C ATOM 149 C GLU A 30 0.512 -4.149 -14.034 1.00 0.00 C ATOM 150 O GLU A 30 0.820 -4.568 -15.154 1.00 0.00 O ATOM 151 CB GLU A 30 1.621 -5.109 -11.933 1.00 0.00 C ATOM 152 CG GLU A 30 2.497 -6.301 -12.368 1.00 0.00 C ATOM 153 CD GLU A 30 3.986 -5.912 -12.484 1.00 0.00 C ATOM 154 OE1 GLU A 30 4.638 -5.717 -11.435 1.00 0.00 O ATOM 155 OE2 GLU A 30 4.508 -5.781 -13.613 1.00 0.00 O ATOM 0 H GLU A 30 1.004 -2.794 -11.289 1.00 0.00 H new ATOM 0 HA GLU A 30 2.559 -3.864 -13.448 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.982 -4.740 -10.973 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.602 -5.462 -11.776 1.00 0.00 H new ATOM 0 HG2 GLU A 30 2.389 -7.112 -11.648 1.00 0.00 H new ATOM 0 HG3 GLU A 30 2.145 -6.678 -13.328 1.00 0.00 H new ATOM 162 N ILE A 31 -0.755 -3.822 -13.689 1.00 0.00 N ATOM 163 CA ILE A 31 -1.944 -4.129 -14.529 1.00 0.00 C ATOM 164 C ILE A 31 -2.409 -2.911 -15.372 1.00 0.00 C ATOM 165 O ILE A 31 -3.405 -3.004 -16.095 1.00 0.00 O ATOM 166 CB ILE A 31 -3.121 -4.701 -13.633 1.00 0.00 C ATOM 167 CG1 ILE A 31 -3.652 -3.636 -12.620 1.00 0.00 C ATOM 168 CG2 ILE A 31 -2.659 -5.987 -12.891 1.00 0.00 C ATOM 169 CD1 ILE A 31 -4.633 -4.162 -11.569 1.00 0.00 C ATOM 0 H ILE A 31 -0.985 -3.338 -12.821 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.649 -4.897 -15.244 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.948 -4.955 -14.296 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.800 -3.191 -12.107 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.139 -2.838 -13.180 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.477 -6.368 -12.280 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.368 -6.743 -13.620 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.808 -5.752 -12.252 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.940 -3.345 -10.917 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.509 -4.579 -12.066 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.149 -4.938 -10.975 1.00 0.00 H new ATOM 181 N THR A 32 -1.679 -1.774 -15.282 1.00 0.00 N ATOM 182 CA THR A 32 -1.851 -0.617 -16.203 1.00 0.00 C ATOM 183 C THR A 32 -0.594 -0.466 -17.076 1.00 0.00 C ATOM 184 O THR A 32 -0.676 -0.210 -18.283 1.00 0.00 O ATOM 185 CB THR A 32 -2.112 0.740 -15.447 1.00 0.00 C ATOM 186 OG1 THR A 32 -1.025 1.038 -14.546 1.00 0.00 O ATOM 187 CG2 THR A 32 -3.447 0.721 -14.674 1.00 0.00 C ATOM 0 H THR A 32 -0.958 -1.630 -14.575 1.00 0.00 H new ATOM 0 HA THR A 32 -2.731 -0.826 -16.812 1.00 0.00 H new ATOM 0 HB THR A 32 -2.175 1.522 -16.204 1.00 0.00 H new ATOM 0 HG1 THR A 32 -1.093 0.469 -13.751 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.588 1.676 -14.167 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.269 0.556 -15.371 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.429 -0.082 -13.937 1.00 0.00 H new ATOM 195 N GLY A 33 0.564 -0.621 -16.424 1.00 0.00 N ATOM 196 CA GLY A 33 1.878 -0.469 -17.060 1.00 0.00 C ATOM 197 C GLY A 33 2.570 0.813 -16.618 1.00 0.00 C ATOM 198 O GLY A 33 3.774 0.981 -16.838 1.00 0.00 O ATOM 0 H GLY A 33 0.616 -0.857 -15.433 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.504 -1.326 -16.811 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.760 -0.464 -18.144 1.00 0.00 H new ATOM 202 N ILE A 34 1.792 1.715 -15.983 1.00 0.00 N ATOM 203 CA ILE A 34 2.254 3.047 -15.565 1.00 0.00 C ATOM 204 C ILE A 34 3.154 2.935 -14.321 1.00 0.00 C ATOM 205 O ILE A 34 2.681 2.608 -13.227 1.00 0.00 O ATOM 206 CB ILE A 34 1.033 3.999 -15.273 1.00 0.00 C ATOM 207 CG1 ILE A 34 0.110 4.088 -16.534 1.00 0.00 C ATOM 208 CG2 ILE A 34 1.504 5.410 -14.817 1.00 0.00 C ATOM 209 CD1 ILE A 34 -1.187 4.840 -16.321 1.00 0.00 C ATOM 0 H ILE A 34 0.817 1.533 -15.746 1.00 0.00 H new ATOM 0 HA ILE A 34 2.834 3.478 -16.381 1.00 0.00 H new ATOM 0 HB ILE A 34 0.458 3.575 -14.450 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.665 4.570 -17.339 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.123 3.077 -16.868 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.635 6.039 -14.625 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.095 5.319 -13.906 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.112 5.861 -15.601 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.759 4.849 -17.249 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.769 4.349 -15.541 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.968 5.864 -16.020 1.00 0.00 H new ATOM 221 N GLN A 35 4.457 3.200 -14.527 1.00 0.00 N ATOM 222 CA GLN A 35 5.486 3.143 -13.476 1.00 0.00 C ATOM 223 C GLN A 35 5.335 4.314 -12.485 1.00 0.00 C ATOM 224 O GLN A 35 5.624 4.152 -11.298 1.00 0.00 O ATOM 225 CB GLN A 35 6.903 3.163 -14.121 1.00 0.00 C ATOM 226 CG GLN A 35 7.129 2.114 -15.233 1.00 0.00 C ATOM 227 CD GLN A 35 7.023 0.664 -14.752 1.00 0.00 C ATOM 228 OE1 GLN A 35 8.011 0.067 -14.336 1.00 0.00 O ATOM 229 NE2 GLN A 35 5.829 0.087 -14.805 1.00 0.00 N ATOM 0 H GLN A 35 4.828 3.463 -15.440 1.00 0.00 H new ATOM 0 HA GLN A 35 5.357 2.214 -12.920 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.083 4.155 -14.536 1.00 0.00 H new ATOM 0 HB3 GLN A 35 7.645 3.006 -13.338 1.00 0.00 H new ATOM 0 HG2 GLN A 35 6.399 2.277 -16.026 1.00 0.00 H new ATOM 0 HG3 GLN A 35 8.115 2.270 -15.670 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.026 0.609 -15.156 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.715 -0.878 -14.495 1.00 0.00 H new ATOM 238 N ASP A 36 4.871 5.480 -12.996 1.00 0.00 N ATOM 239 CA ASP A 36 4.733 6.725 -12.206 1.00 0.00 C ATOM 240 C ASP A 36 3.695 6.566 -11.075 1.00 0.00 C ATOM 241 O ASP A 36 2.505 6.391 -11.370 1.00 0.00 O ATOM 242 CB ASP A 36 4.332 7.919 -13.117 1.00 0.00 C ATOM 243 CG ASP A 36 5.440 8.293 -14.118 1.00 0.00 C ATOM 244 OD1 ASP A 36 6.423 8.950 -13.713 1.00 0.00 O ATOM 245 OD2 ASP A 36 5.345 7.917 -15.307 1.00 0.00 O ATOM 0 H ASP A 36 4.582 5.583 -13.969 1.00 0.00 H new ATOM 0 HA ASP A 36 5.705 6.929 -11.757 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.423 7.666 -13.663 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.100 8.784 -12.496 1.00 0.00 H new ATOM 250 N PRO A 37 4.127 6.650 -9.755 1.00 0.00 N ATOM 251 CA PRO A 37 3.219 6.511 -8.579 1.00 0.00 C ATOM 252 C PRO A 37 2.141 7.609 -8.519 1.00 0.00 C ATOM 253 O PRO A 37 1.091 7.398 -7.901 1.00 0.00 O ATOM 254 CB PRO A 37 4.182 6.579 -7.354 1.00 0.00 C ATOM 255 CG PRO A 37 5.375 7.327 -7.869 1.00 0.00 C ATOM 256 CD PRO A 37 5.531 6.893 -9.311 1.00 0.00 C ATOM 0 HA PRO A 37 2.646 5.585 -8.619 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.721 7.095 -6.512 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.456 5.583 -7.006 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.224 8.404 -7.797 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.267 7.091 -7.289 1.00 0.00 H new ATOM 0 HD2 PRO A 37 6.014 7.663 -9.912 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.140 5.993 -9.396 1.00 0.00 H new ATOM 264 N SER A 38 2.407 8.762 -9.181 1.00 0.00 N ATOM 265 CA SER A 38 1.485 9.915 -9.230 1.00 0.00 C ATOM 266 C SER A 38 0.094 9.488 -9.739 1.00 0.00 C ATOM 267 O SER A 38 -0.909 9.644 -9.026 1.00 0.00 O ATOM 268 CB SER A 38 2.088 11.011 -10.145 1.00 0.00 C ATOM 269 OG SER A 38 3.396 11.352 -9.718 1.00 0.00 O ATOM 0 H SER A 38 3.273 8.915 -9.698 1.00 0.00 H new ATOM 0 HA SER A 38 1.359 10.313 -8.223 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.117 10.657 -11.176 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.452 11.896 -10.129 1.00 0.00 H new ATOM 0 HG SER A 38 3.763 12.044 -10.307 1.00 0.00 H new ATOM 275 N PHE A 39 0.091 8.833 -10.919 1.00 0.00 N ATOM 276 CA PHE A 39 -1.134 8.351 -11.593 1.00 0.00 C ATOM 277 C PHE A 39 -1.849 7.286 -10.768 1.00 0.00 C ATOM 278 O PHE A 39 -3.076 7.208 -10.792 1.00 0.00 O ATOM 279 CB PHE A 39 -0.790 7.763 -12.994 1.00 0.00 C ATOM 280 CG PHE A 39 -0.606 8.811 -14.088 1.00 0.00 C ATOM 281 CD1 PHE A 39 0.238 9.903 -13.906 1.00 0.00 C ATOM 282 CD2 PHE A 39 -1.301 8.713 -15.296 1.00 0.00 C ATOM 283 CE1 PHE A 39 0.390 10.851 -14.893 1.00 0.00 C ATOM 284 CE2 PHE A 39 -1.150 9.665 -16.278 1.00 0.00 C ATOM 285 CZ PHE A 39 -0.302 10.732 -16.078 1.00 0.00 C ATOM 0 H PHE A 39 0.945 8.622 -11.435 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.798 9.208 -11.704 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.124 7.175 -12.913 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.584 7.079 -13.293 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.781 10.008 -12.978 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.966 7.878 -15.461 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.053 11.689 -14.738 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -1.696 9.576 -17.205 1.00 0.00 H new ATOM 0 HZ PHE A 39 -0.180 11.476 -16.851 1.00 0.00 H new ATOM 295 N LEU A 40 -1.055 6.484 -10.053 1.00 0.00 N ATOM 296 CA LEU A 40 -1.535 5.302 -9.345 1.00 0.00 C ATOM 297 C LEU A 40 -2.355 5.696 -8.106 1.00 0.00 C ATOM 298 O LEU A 40 -3.468 5.180 -7.902 1.00 0.00 O ATOM 299 CB LEU A 40 -0.338 4.387 -8.988 1.00 0.00 C ATOM 300 CG LEU A 40 0.624 4.029 -10.166 1.00 0.00 C ATOM 301 CD1 LEU A 40 1.827 3.207 -9.661 1.00 0.00 C ATOM 302 CD2 LEU A 40 -0.114 3.313 -11.328 1.00 0.00 C ATOM 0 H LEU A 40 -0.052 6.642 -9.951 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.206 4.741 -9.996 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.244 4.872 -8.204 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.727 3.460 -8.568 1.00 0.00 H new ATOM 0 HG LEU A 40 1.005 4.966 -10.573 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.483 2.970 -10.499 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.379 3.787 -8.921 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.471 2.283 -9.206 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.595 3.084 -12.123 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.559 2.388 -10.961 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.898 3.963 -11.717 1.00 0.00 H new ATOM 314 N HIS A 41 -1.809 6.641 -7.309 1.00 0.00 N ATOM 315 CA HIS A 41 -2.532 7.236 -6.171 1.00 0.00 C ATOM 316 C HIS A 41 -3.797 7.947 -6.670 1.00 0.00 C ATOM 317 O HIS A 41 -4.893 7.626 -6.222 1.00 0.00 O ATOM 318 CB HIS A 41 -1.666 8.256 -5.380 1.00 0.00 C ATOM 319 CG HIS A 41 -0.486 7.688 -4.614 1.00 0.00 C ATOM 320 ND1 HIS A 41 -0.610 7.075 -3.388 1.00 0.00 N ATOM 321 CD2 HIS A 41 0.844 7.692 -4.883 1.00 0.00 C ATOM 322 CE1 HIS A 41 0.580 6.730 -2.945 1.00 0.00 C ATOM 323 NE2 HIS A 41 1.483 7.095 -3.831 1.00 0.00 N ATOM 0 H HIS A 41 -0.866 7.007 -7.437 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.787 6.417 -5.498 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -1.291 9.002 -6.081 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -2.312 8.778 -4.674 1.00 0.00 H new ATOM 0 HD2 HIS A 41 1.314 8.094 -5.768 1.00 0.00 H new ATOM 0 HE1 HIS A 41 0.783 6.230 -2.009 1.00 0.00 H new ATOM 0 HE2 HIS A 41 2.490 6.956 -3.747 1.00 0.00 H new ATOM 332 N GLU A 42 -3.621 8.873 -7.636 1.00 0.00 N ATOM 333 CA GLU A 42 -4.714 9.735 -8.147 1.00 0.00 C ATOM 334 C GLU A 42 -5.873 8.916 -8.757 1.00 0.00 C ATOM 335 O GLU A 42 -7.031 9.352 -8.713 1.00 0.00 O ATOM 336 CB GLU A 42 -4.153 10.739 -9.182 1.00 0.00 C ATOM 337 CG GLU A 42 -3.158 11.763 -8.581 1.00 0.00 C ATOM 338 CD GLU A 42 -2.533 12.698 -9.627 1.00 0.00 C ATOM 339 OE1 GLU A 42 -1.797 12.205 -10.507 1.00 0.00 O ATOM 340 OE2 GLU A 42 -2.766 13.926 -9.574 1.00 0.00 O ATOM 0 H GLU A 42 -2.721 9.046 -8.084 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.126 10.281 -7.298 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.655 10.186 -9.978 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.983 11.278 -9.639 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.675 12.363 -7.832 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.363 11.225 -8.065 1.00 0.00 H new ATOM 347 N ALA A 43 -5.543 7.733 -9.318 1.00 0.00 N ATOM 348 CA ALA A 43 -6.541 6.787 -9.834 1.00 0.00 C ATOM 349 C ALA A 43 -7.323 6.152 -8.675 1.00 0.00 C ATOM 350 O ALA A 43 -8.553 6.167 -8.684 1.00 0.00 O ATOM 351 CB ALA A 43 -5.862 5.715 -10.691 1.00 0.00 C ATOM 0 H ALA A 43 -4.580 7.413 -9.423 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.248 7.328 -10.463 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.613 5.020 -11.067 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.353 6.189 -11.530 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -5.136 5.172 -10.086 1.00 0.00 H new ATOM 357 N LEU A 44 -6.576 5.638 -7.664 1.00 0.00 N ATOM 358 CA LEU A 44 -7.150 5.031 -6.428 1.00 0.00 C ATOM 359 C LEU A 44 -8.038 6.049 -5.661 1.00 0.00 C ATOM 360 O LEU A 44 -9.005 5.656 -4.997 1.00 0.00 O ATOM 361 CB LEU A 44 -5.996 4.444 -5.518 1.00 0.00 C ATOM 362 CG LEU A 44 -5.649 2.914 -5.710 1.00 0.00 C ATOM 363 CD1 LEU A 44 -6.745 2.013 -5.109 1.00 0.00 C ATOM 364 CD2 LEU A 44 -5.411 2.557 -7.181 1.00 0.00 C ATOM 0 H LEU A 44 -5.556 5.631 -7.680 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.799 4.204 -6.716 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.091 5.024 -5.700 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.271 4.602 -4.475 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.718 2.734 -5.172 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -6.478 0.967 -5.257 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -6.839 2.216 -4.042 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.695 2.218 -5.602 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.176 1.496 -7.264 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -6.309 2.776 -7.758 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.579 3.145 -7.568 1.00 0.00 H new ATOM 376 N LYS A 45 -7.709 7.356 -5.779 1.00 0.00 N ATOM 377 CA LYS A 45 -8.518 8.453 -5.209 1.00 0.00 C ATOM 378 C LYS A 45 -9.825 8.612 -6.015 1.00 0.00 C ATOM 379 O LYS A 45 -10.925 8.608 -5.450 1.00 0.00 O ATOM 380 CB LYS A 45 -7.700 9.806 -5.180 1.00 0.00 C ATOM 381 CG LYS A 45 -6.900 10.133 -3.871 1.00 0.00 C ATOM 382 CD LYS A 45 -5.558 9.358 -3.664 1.00 0.00 C ATOM 383 CE LYS A 45 -5.720 7.922 -3.126 1.00 0.00 C ATOM 384 NZ LYS A 45 -6.375 7.886 -1.797 1.00 0.00 N ATOM 0 H LYS A 45 -6.876 7.677 -6.272 1.00 0.00 H new ATOM 0 HA LYS A 45 -8.771 8.203 -4.179 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.996 9.793 -6.012 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.395 10.625 -5.364 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.683 11.201 -3.861 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.546 9.932 -3.017 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.027 9.317 -4.615 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.931 9.922 -2.973 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.307 7.336 -3.833 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -4.740 7.450 -3.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.251 6.944 -1.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.945 8.603 -1.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -7.390 8.086 -1.905 1.00 0.00 H new ATOM 398 N ALA A 46 -9.683 8.712 -7.350 1.00 0.00 N ATOM 399 CA ALA A 46 -10.814 8.932 -8.284 1.00 0.00 C ATOM 400 C ALA A 46 -11.754 7.705 -8.373 1.00 0.00 C ATOM 401 O ALA A 46 -12.865 7.806 -8.902 1.00 0.00 O ATOM 402 CB ALA A 46 -10.273 9.292 -9.675 1.00 0.00 C ATOM 0 H ALA A 46 -8.779 8.643 -7.817 1.00 0.00 H new ATOM 0 HA ALA A 46 -11.408 9.758 -7.894 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -11.106 9.453 -10.359 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -9.677 10.202 -9.609 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -9.652 8.477 -10.046 1.00 0.00 H new ATOM 408 N SER A 47 -11.298 6.555 -7.857 1.00 0.00 N ATOM 409 CA SER A 47 -12.050 5.288 -7.900 1.00 0.00 C ATOM 410 C SER A 47 -12.672 4.931 -6.542 1.00 0.00 C ATOM 411 O SER A 47 -13.221 3.831 -6.406 1.00 0.00 O ATOM 412 CB SER A 47 -11.099 4.169 -8.337 1.00 0.00 C ATOM 413 OG SER A 47 -10.550 4.450 -9.603 1.00 0.00 O ATOM 0 H SER A 47 -10.392 6.475 -7.395 1.00 0.00 H new ATOM 0 HA SER A 47 -12.869 5.405 -8.609 1.00 0.00 H new ATOM 0 HB2 SER A 47 -10.299 4.058 -7.605 1.00 0.00 H new ATOM 0 HB3 SER A 47 -11.636 3.221 -8.370 1.00 0.00 H new ATOM 0 HG SER A 47 -9.797 5.069 -9.503 1.00 0.00 H new ATOM 419 N ASN A 48 -12.534 5.839 -5.535 1.00 0.00 N ATOM 420 CA ASN A 48 -13.015 5.633 -4.136 1.00 0.00 C ATOM 421 C ASN A 48 -12.153 4.559 -3.381 1.00 0.00 C ATOM 422 O ASN A 48 -12.323 4.341 -2.175 1.00 0.00 O ATOM 423 CB ASN A 48 -14.553 5.291 -4.134 1.00 0.00 C ATOM 424 CG ASN A 48 -15.179 5.103 -2.746 1.00 0.00 C ATOM 425 OD1 ASN A 48 -15.652 6.054 -2.120 1.00 0.00 O ATOM 426 ND2 ASN A 48 -15.208 3.868 -2.267 1.00 0.00 N ATOM 0 H ASN A 48 -12.082 6.743 -5.672 1.00 0.00 H new ATOM 0 HA ASN A 48 -12.887 6.563 -3.582 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -15.087 6.089 -4.651 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -14.707 4.379 -4.711 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -15.630 3.684 -1.357 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -14.808 3.101 -2.808 1.00 0.00 H new ATOM 433 N GLY A 49 -11.174 3.955 -4.089 1.00 0.00 N ATOM 434 CA GLY A 49 -10.344 2.870 -3.558 1.00 0.00 C ATOM 435 C GLY A 49 -10.443 1.593 -4.384 1.00 0.00 C ATOM 436 O GLY A 49 -9.700 0.640 -4.125 1.00 0.00 O ATOM 0 H GLY A 49 -10.942 4.213 -5.048 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -9.305 3.196 -3.525 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -10.644 2.658 -2.532 1.00 0.00 H new ATOM 440 N ASP A 50 -11.362 1.569 -5.379 1.00 0.00 N ATOM 441 CA ASP A 50 -11.580 0.391 -6.246 1.00 0.00 C ATOM 442 C ASP A 50 -10.491 0.324 -7.338 1.00 0.00 C ATOM 443 O ASP A 50 -10.513 1.102 -8.301 1.00 0.00 O ATOM 444 CB ASP A 50 -12.995 0.431 -6.879 1.00 0.00 C ATOM 445 CG ASP A 50 -13.382 -0.903 -7.536 1.00 0.00 C ATOM 446 OD1 ASP A 50 -13.825 -1.820 -6.811 1.00 0.00 O ATOM 447 OD2 ASP A 50 -13.213 -1.058 -8.758 1.00 0.00 O ATOM 0 H ASP A 50 -11.967 2.360 -5.600 1.00 0.00 H new ATOM 0 HA ASP A 50 -11.511 -0.509 -5.635 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -13.727 0.680 -6.110 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -13.034 1.225 -7.625 1.00 0.00 H new ATOM 452 N ILE A 51 -9.545 -0.616 -7.179 1.00 0.00 N ATOM 453 CA ILE A 51 -8.363 -0.719 -8.054 1.00 0.00 C ATOM 454 C ILE A 51 -8.746 -1.084 -9.518 1.00 0.00 C ATOM 455 O ILE A 51 -8.049 -0.692 -10.453 1.00 0.00 O ATOM 456 CB ILE A 51 -7.311 -1.728 -7.450 1.00 0.00 C ATOM 457 CG1 ILE A 51 -5.961 -1.687 -8.238 1.00 0.00 C ATOM 458 CG2 ILE A 51 -7.881 -3.167 -7.382 1.00 0.00 C ATOM 459 CD1 ILE A 51 -4.840 -2.500 -7.620 1.00 0.00 C ATOM 0 H ILE A 51 -9.576 -1.323 -6.445 1.00 0.00 H new ATOM 0 HA ILE A 51 -7.897 0.265 -8.098 1.00 0.00 H new ATOM 0 HB ILE A 51 -7.103 -1.409 -6.429 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -6.137 -2.048 -9.251 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -5.636 -0.650 -8.321 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -7.130 -3.836 -6.961 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -8.770 -3.177 -6.752 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -8.144 -3.502 -8.385 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -3.944 -2.411 -8.235 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -4.630 -2.127 -6.617 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -5.139 -3.547 -7.563 1.00 0.00 H new ATOM 471 N THR A 52 -9.886 -1.784 -9.702 1.00 0.00 N ATOM 472 CA THR A 52 -10.408 -2.159 -11.035 1.00 0.00 C ATOM 473 C THR A 52 -10.828 -0.901 -11.831 1.00 0.00 C ATOM 474 O THR A 52 -10.456 -0.735 -13.013 1.00 0.00 O ATOM 475 CB THR A 52 -11.621 -3.135 -10.891 1.00 0.00 C ATOM 476 OG1 THR A 52 -11.240 -4.258 -10.078 1.00 0.00 O ATOM 477 CG2 THR A 52 -12.133 -3.641 -12.252 1.00 0.00 C ATOM 0 H THR A 52 -10.471 -2.105 -8.931 1.00 0.00 H new ATOM 0 HA THR A 52 -9.613 -2.665 -11.582 1.00 0.00 H new ATOM 0 HB THR A 52 -12.432 -2.579 -10.421 1.00 0.00 H new ATOM 0 HG1 THR A 52 -12.001 -4.869 -9.986 1.00 0.00 H new ATOM 0 HG21 THR A 52 -12.975 -4.315 -12.096 1.00 0.00 H new ATOM 0 HG22 THR A 52 -12.454 -2.794 -12.858 1.00 0.00 H new ATOM 0 HG23 THR A 52 -11.333 -4.173 -12.767 1.00 0.00 H new ATOM 485 N GLN A 53 -11.587 -0.012 -11.154 1.00 0.00 N ATOM 486 CA GLN A 53 -11.983 1.293 -11.704 1.00 0.00 C ATOM 487 C GLN A 53 -10.751 2.143 -12.012 1.00 0.00 C ATOM 488 O GLN A 53 -10.718 2.803 -13.038 1.00 0.00 O ATOM 489 CB GLN A 53 -12.944 2.044 -10.731 1.00 0.00 C ATOM 490 CG GLN A 53 -14.396 1.515 -10.724 1.00 0.00 C ATOM 491 CD GLN A 53 -15.130 1.795 -12.037 1.00 0.00 C ATOM 492 OE1 GLN A 53 -15.791 2.826 -12.193 1.00 0.00 O ATOM 493 NE2 GLN A 53 -14.998 0.902 -13.003 1.00 0.00 N ATOM 0 H GLN A 53 -11.940 -0.183 -10.212 1.00 0.00 H new ATOM 0 HA GLN A 53 -12.521 1.117 -12.636 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -12.542 1.976 -9.720 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -12.958 3.101 -10.999 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -14.387 0.441 -10.539 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -14.943 1.975 -9.901 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -14.446 0.059 -12.846 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -15.448 1.056 -13.905 1.00 0.00 H new ATOM 502 N ALA A 54 -9.743 2.077 -11.128 1.00 0.00 N ATOM 503 CA ALA A 54 -8.473 2.807 -11.287 1.00 0.00 C ATOM 504 C ALA A 54 -7.747 2.417 -12.586 1.00 0.00 C ATOM 505 O ALA A 54 -7.220 3.295 -13.295 1.00 0.00 O ATOM 506 CB ALA A 54 -7.596 2.568 -10.057 1.00 0.00 C ATOM 0 H ALA A 54 -9.785 1.514 -10.279 1.00 0.00 H new ATOM 0 HA ALA A 54 -8.689 3.872 -11.367 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.655 3.107 -10.171 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -8.113 2.925 -9.166 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -7.394 1.502 -9.956 1.00 0.00 H new ATOM 512 N VAL A 55 -7.751 1.098 -12.900 1.00 0.00 N ATOM 513 CA VAL A 55 -7.222 0.577 -14.181 1.00 0.00 C ATOM 514 C VAL A 55 -7.984 1.208 -15.349 1.00 0.00 C ATOM 515 O VAL A 55 -7.367 1.747 -16.269 1.00 0.00 O ATOM 516 CB VAL A 55 -7.319 -0.995 -14.293 1.00 0.00 C ATOM 517 CG1 VAL A 55 -6.775 -1.530 -15.651 1.00 0.00 C ATOM 518 CG2 VAL A 55 -6.618 -1.677 -13.119 1.00 0.00 C ATOM 0 H VAL A 55 -8.116 0.375 -12.280 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.166 0.844 -14.217 1.00 0.00 H new ATOM 0 HB VAL A 55 -8.379 -1.246 -14.253 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -6.865 -2.616 -15.676 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -7.352 -1.099 -16.469 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -5.727 -1.250 -15.759 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.702 -2.759 -13.224 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.566 -1.394 -13.109 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -7.086 -1.366 -12.185 1.00 0.00 H new ATOM 528 N SER A 56 -9.334 1.158 -15.262 1.00 0.00 N ATOM 529 CA SER A 56 -10.245 1.685 -16.301 1.00 0.00 C ATOM 530 C SER A 56 -9.976 3.181 -16.584 1.00 0.00 C ATOM 531 O SER A 56 -9.907 3.603 -17.746 1.00 0.00 O ATOM 532 CB SER A 56 -11.716 1.465 -15.854 1.00 0.00 C ATOM 533 OG SER A 56 -11.955 0.097 -15.570 1.00 0.00 O ATOM 0 H SER A 56 -9.822 0.749 -14.465 1.00 0.00 H new ATOM 0 HA SER A 56 -10.064 1.145 -17.230 1.00 0.00 H new ATOM 0 HB2 SER A 56 -11.926 2.067 -14.970 1.00 0.00 H new ATOM 0 HB3 SER A 56 -12.394 1.802 -16.638 1.00 0.00 H new ATOM 0 HG SER A 56 -11.566 -0.129 -14.700 1.00 0.00 H new ATOM 539 N LEU A 57 -9.747 3.946 -15.503 1.00 0.00 N ATOM 540 CA LEU A 57 -9.578 5.412 -15.558 1.00 0.00 C ATOM 541 C LEU A 57 -8.212 5.810 -16.138 1.00 0.00 C ATOM 542 O LEU A 57 -8.083 6.876 -16.750 1.00 0.00 O ATOM 543 CB LEU A 57 -9.787 6.028 -14.148 1.00 0.00 C ATOM 544 CG LEU A 57 -11.218 5.842 -13.540 1.00 0.00 C ATOM 545 CD1 LEU A 57 -11.293 6.335 -12.083 1.00 0.00 C ATOM 546 CD2 LEU A 57 -12.306 6.509 -14.414 1.00 0.00 C ATOM 0 H LEU A 57 -9.673 3.564 -14.560 1.00 0.00 H new ATOM 0 HA LEU A 57 -10.337 5.811 -16.231 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -9.061 5.587 -13.466 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -9.568 7.095 -14.200 1.00 0.00 H new ATOM 0 HG LEU A 57 -11.417 4.770 -13.531 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -12.303 6.187 -11.700 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -10.588 5.772 -11.472 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -11.042 7.395 -12.044 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -13.284 6.357 -13.957 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -12.105 7.577 -14.493 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -12.297 6.064 -15.409 1.00 0.00 H new ATOM 558 N LEU A 58 -7.199 4.954 -15.932 1.00 0.00 N ATOM 559 CA LEU A 58 -5.847 5.188 -16.476 1.00 0.00 C ATOM 560 C LEU A 58 -5.704 4.704 -17.932 1.00 0.00 C ATOM 561 O LEU A 58 -4.964 5.303 -18.705 1.00 0.00 O ATOM 562 CB LEU A 58 -4.774 4.525 -15.576 1.00 0.00 C ATOM 563 CG LEU A 58 -4.583 5.160 -14.159 1.00 0.00 C ATOM 564 CD1 LEU A 58 -3.471 4.436 -13.366 1.00 0.00 C ATOM 565 CD2 LEU A 58 -4.308 6.685 -14.251 1.00 0.00 C ATOM 0 H LEU A 58 -7.288 4.093 -15.393 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.690 6.267 -16.481 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.033 3.474 -15.450 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -3.818 4.557 -16.099 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.518 5.029 -13.614 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.362 4.900 -12.386 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.737 3.386 -13.243 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -2.529 4.511 -13.909 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -4.180 7.093 -13.248 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.401 6.857 -14.831 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.149 7.178 -14.739 1.00 0.00 H new ATOM 577 N THR A 59 -6.414 3.632 -18.311 1.00 0.00 N ATOM 578 CA THR A 59 -6.248 3.008 -19.643 1.00 0.00 C ATOM 579 C THR A 59 -7.002 3.773 -20.750 1.00 0.00 C ATOM 580 O THR A 59 -6.668 3.630 -21.928 1.00 0.00 O ATOM 581 CB THR A 59 -6.683 1.501 -19.630 1.00 0.00 C ATOM 582 OG1 THR A 59 -8.021 1.373 -19.119 1.00 0.00 O ATOM 583 CG2 THR A 59 -5.719 0.628 -18.799 1.00 0.00 C ATOM 0 H THR A 59 -7.109 3.176 -17.720 1.00 0.00 H new ATOM 0 HA THR A 59 -5.184 3.060 -19.874 1.00 0.00 H new ATOM 0 HB THR A 59 -6.650 1.145 -20.660 1.00 0.00 H new ATOM 0 HG1 THR A 59 -8.006 1.439 -18.141 1.00 0.00 H new ATOM 0 HG21 THR A 59 -6.058 -0.408 -18.817 1.00 0.00 H new ATOM 0 HG22 THR A 59 -4.716 0.689 -19.222 1.00 0.00 H new ATOM 0 HG23 THR A 59 -5.700 0.985 -17.769 1.00 0.00 H new ATOM 1203 N ASP A 101 -22.047 28.795 -10.059 1.00 0.00 N ATOM 1204 CA ASP A 101 -21.672 29.930 -10.927 1.00 0.00 C ATOM 1205 C ASP A 101 -20.853 30.985 -10.163 1.00 0.00 C ATOM 1206 O ASP A 101 -19.762 31.350 -10.605 1.00 0.00 O ATOM 1207 CB ASP A 101 -22.936 30.582 -11.554 1.00 0.00 C ATOM 1208 CG ASP A 101 -23.703 29.640 -12.498 1.00 0.00 C ATOM 1209 OD1 ASP A 101 -24.309 28.670 -12.005 1.00 0.00 O ATOM 1210 OD2 ASP A 101 -23.704 29.859 -13.727 1.00 0.00 O ATOM 0 HA ASP A 101 -21.044 29.535 -11.726 1.00 0.00 H new ATOM 0 HB2 ASP A 101 -23.603 30.906 -10.755 1.00 0.00 H new ATOM 0 HB3 ASP A 101 -22.640 31.475 -12.105 1.00 0.00 H new ATOM 1215 N LEU A 102 -21.365 31.428 -8.992 1.00 0.00 N ATOM 1216 CA LEU A 102 -20.703 32.492 -8.186 1.00 0.00 C ATOM 1217 C LEU A 102 -19.474 31.959 -7.411 1.00 0.00 C ATOM 1218 O LEU A 102 -18.593 32.747 -7.065 1.00 0.00 O ATOM 1219 CB LEU A 102 -21.722 33.282 -7.271 1.00 0.00 C ATOM 1220 CG LEU A 102 -22.301 32.642 -5.942 1.00 0.00 C ATOM 1221 CD1 LEU A 102 -22.768 31.190 -6.140 1.00 0.00 C ATOM 1222 CD2 LEU A 102 -21.329 32.780 -4.733 1.00 0.00 C ATOM 0 H LEU A 102 -22.228 31.071 -8.582 1.00 0.00 H new ATOM 0 HA LEU A 102 -20.316 33.226 -8.893 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -21.237 34.217 -6.989 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -22.576 33.542 -7.897 1.00 0.00 H new ATOM 0 HG LEU A 102 -23.188 33.226 -5.695 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -23.155 30.801 -5.198 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -23.553 31.160 -6.895 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -21.927 30.579 -6.467 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -21.778 32.324 -3.851 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -20.389 32.278 -4.962 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -21.138 33.835 -4.538 1.00 0.00 H new ATOM 1234 N GLN A 103 -19.408 30.628 -7.145 1.00 0.00 N ATOM 1235 CA GLN A 103 -18.180 29.988 -6.596 1.00 0.00 C ATOM 1236 C GLN A 103 -17.031 30.182 -7.595 1.00 0.00 C ATOM 1237 O GLN A 103 -15.992 30.760 -7.262 1.00 0.00 O ATOM 1238 CB GLN A 103 -18.361 28.457 -6.309 1.00 0.00 C ATOM 1239 CG GLN A 103 -19.017 28.080 -4.968 1.00 0.00 C ATOM 1240 CD GLN A 103 -20.456 28.544 -4.838 1.00 0.00 C ATOM 1241 OE1 GLN A 103 -20.715 29.632 -4.336 1.00 0.00 O ATOM 1242 NE2 GLN A 103 -21.393 27.734 -5.304 1.00 0.00 N ATOM 0 H GLN A 103 -20.182 29.982 -7.299 1.00 0.00 H new ATOM 0 HA GLN A 103 -17.962 30.467 -5.642 1.00 0.00 H new ATOM 0 HB2 GLN A 103 -18.959 28.028 -7.113 1.00 0.00 H new ATOM 0 HB3 GLN A 103 -17.380 27.984 -6.353 1.00 0.00 H new ATOM 0 HG2 GLN A 103 -18.982 26.997 -4.849 1.00 0.00 H new ATOM 0 HG3 GLN A 103 -18.432 28.509 -4.155 1.00 0.00 H new ATOM 0 HE21 GLN A 103 -21.134 26.837 -5.714 1.00 0.00 H new ATOM 0 HE22 GLN A 103 -22.375 28.007 -5.253 1.00 0.00 H new ATOM 1251 N ALA A 104 -17.283 29.722 -8.836 1.00 0.00 N ATOM 1252 CA ALA A 104 -16.318 29.774 -9.942 1.00 0.00 C ATOM 1253 C ALA A 104 -15.976 31.226 -10.330 1.00 0.00 C ATOM 1254 O ALA A 104 -14.829 31.518 -10.678 1.00 0.00 O ATOM 1255 CB ALA A 104 -16.880 28.996 -11.145 1.00 0.00 C ATOM 0 H ALA A 104 -18.174 29.300 -9.097 1.00 0.00 H new ATOM 0 HA ALA A 104 -15.388 29.308 -9.616 1.00 0.00 H new ATOM 0 HB1 ALA A 104 -16.166 29.033 -11.968 1.00 0.00 H new ATOM 0 HB2 ALA A 104 -17.051 27.958 -10.859 1.00 0.00 H new ATOM 0 HB3 ALA A 104 -17.821 29.445 -11.461 1.00 0.00 H new ATOM 1261 N ALA A 105 -16.976 32.124 -10.237 1.00 0.00 N ATOM 1262 CA ALA A 105 -16.835 33.538 -10.626 1.00 0.00 C ATOM 1263 C ALA A 105 -15.913 34.301 -9.652 1.00 0.00 C ATOM 1264 O ALA A 105 -14.899 34.874 -10.075 1.00 0.00 O ATOM 1265 CB ALA A 105 -18.215 34.209 -10.719 1.00 0.00 C ATOM 0 H ALA A 105 -17.905 31.887 -9.889 1.00 0.00 H new ATOM 0 HA ALA A 105 -16.368 33.572 -11.610 1.00 0.00 H new ATOM 0 HB1 ALA A 105 -18.093 35.253 -11.007 1.00 0.00 H new ATOM 0 HB2 ALA A 105 -18.820 33.695 -11.466 1.00 0.00 H new ATOM 0 HB3 ALA A 105 -18.712 34.156 -9.750 1.00 0.00 H new ATOM 1271 N ILE A 106 -16.262 34.269 -8.345 1.00 0.00 N ATOM 1272 CA ILE A 106 -15.507 34.977 -7.286 1.00 0.00 C ATOM 1273 C ILE A 106 -14.080 34.393 -7.160 1.00 0.00 C ATOM 1274 O ILE A 106 -13.120 35.149 -7.010 1.00 0.00 O ATOM 1275 CB ILE A 106 -16.250 34.906 -5.889 1.00 0.00 C ATOM 1276 CG1 ILE A 106 -17.684 35.543 -5.972 1.00 0.00 C ATOM 1277 CG2 ILE A 106 -15.418 35.575 -4.754 1.00 0.00 C ATOM 1278 CD1 ILE A 106 -17.723 37.044 -6.244 1.00 0.00 C ATOM 0 H ILE A 106 -17.071 33.754 -7.996 1.00 0.00 H new ATOM 0 HA ILE A 106 -15.441 36.026 -7.575 1.00 0.00 H new ATOM 0 HB ILE A 106 -16.359 33.850 -5.641 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -18.243 35.035 -6.758 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -18.204 35.348 -5.034 1.00 0.00 H new ATOM 0 HG21 ILE A 106 -15.964 35.504 -3.813 1.00 0.00 H new ATOM 0 HG22 ILE A 106 -14.459 35.065 -4.657 1.00 0.00 H new ATOM 0 HG23 ILE A 106 -15.248 36.624 -4.997 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -18.759 37.380 -6.281 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -17.199 37.572 -5.447 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -17.239 37.254 -7.198 1.00 0.00 H new ATOM 1290 N ALA A 107 -13.965 33.045 -7.254 1.00 0.00 N ATOM 1291 CA ALA A 107 -12.671 32.329 -7.149 1.00 0.00 C ATOM 1292 C ALA A 107 -11.723 32.700 -8.303 1.00 0.00 C ATOM 1293 O ALA A 107 -10.561 33.024 -8.065 1.00 0.00 O ATOM 1294 CB ALA A 107 -12.893 30.809 -7.094 1.00 0.00 C ATOM 0 H ALA A 107 -14.763 32.427 -7.404 1.00 0.00 H new ATOM 0 HA ALA A 107 -12.196 32.643 -6.219 1.00 0.00 H new ATOM 0 HB1 ALA A 107 -11.930 30.303 -7.017 1.00 0.00 H new ATOM 0 HB2 ALA A 107 -13.503 30.562 -6.225 1.00 0.00 H new ATOM 0 HB3 ALA A 107 -13.403 30.483 -8.000 1.00 0.00 H new ATOM 1300 N LEU A 108 -12.241 32.688 -9.550 1.00 0.00 N ATOM 1301 CA LEU A 108 -11.442 33.034 -10.755 1.00 0.00 C ATOM 1302 C LEU A 108 -11.025 34.521 -10.719 1.00 0.00 C ATOM 1303 O LEU A 108 -9.950 34.891 -11.211 1.00 0.00 O ATOM 1304 CB LEU A 108 -12.238 32.709 -12.051 1.00 0.00 C ATOM 1305 CG LEU A 108 -11.488 32.937 -13.411 1.00 0.00 C ATOM 1306 CD1 LEU A 108 -10.211 32.062 -13.516 1.00 0.00 C ATOM 1307 CD2 LEU A 108 -12.431 32.699 -14.615 1.00 0.00 C ATOM 0 H LEU A 108 -13.210 32.443 -9.753 1.00 0.00 H new ATOM 0 HA LEU A 108 -10.536 32.428 -10.756 1.00 0.00 H new ATOM 0 HB2 LEU A 108 -12.552 31.666 -12.006 1.00 0.00 H new ATOM 0 HB3 LEU A 108 -13.144 33.315 -12.056 1.00 0.00 H new ATOM 0 HG LEU A 108 -11.169 33.979 -13.436 1.00 0.00 H new ATOM 0 HD11 LEU A 108 -9.720 32.248 -14.471 1.00 0.00 H new ATOM 0 HD12 LEU A 108 -9.530 32.313 -12.703 1.00 0.00 H new ATOM 0 HD13 LEU A 108 -10.485 31.009 -13.448 1.00 0.00 H new ATOM 0 HD21 LEU A 108 -11.884 32.864 -15.543 1.00 0.00 H new ATOM 0 HD22 LEU A 108 -12.802 31.674 -14.590 1.00 0.00 H new ATOM 0 HD23 LEU A 108 -13.272 33.391 -14.561 1.00 0.00 H new ATOM 1319 N SER A 109 -11.889 35.355 -10.110 1.00 0.00 N ATOM 1320 CA SER A 109 -11.617 36.784 -9.882 1.00 0.00 C ATOM 1321 C SER A 109 -10.545 36.972 -8.785 1.00 0.00 C ATOM 1322 O SER A 109 -9.738 37.904 -8.853 1.00 0.00 O ATOM 1323 CB SER A 109 -12.932 37.501 -9.500 1.00 0.00 C ATOM 1324 OG SER A 109 -12.760 38.907 -9.393 1.00 0.00 O ATOM 0 H SER A 109 -12.799 35.054 -9.761 1.00 0.00 H new ATOM 0 HA SER A 109 -11.226 37.224 -10.799 1.00 0.00 H new ATOM 0 HB2 SER A 109 -13.694 37.285 -10.249 1.00 0.00 H new ATOM 0 HB3 SER A 109 -13.297 37.107 -8.552 1.00 0.00 H new ATOM 0 HG SER A 109 -13.614 39.324 -9.152 1.00 0.00 H new ATOM 1330 N LEU A 110 -10.541 36.066 -7.790 1.00 0.00 N ATOM 1331 CA LEU A 110 -9.610 36.105 -6.644 1.00 0.00 C ATOM 1332 C LEU A 110 -8.181 35.738 -7.081 1.00 0.00 C ATOM 1333 O LEU A 110 -7.214 36.406 -6.688 1.00 0.00 O ATOM 1334 CB LEU A 110 -10.119 35.164 -5.518 1.00 0.00 C ATOM 1335 CG LEU A 110 -9.249 35.080 -4.219 1.00 0.00 C ATOM 1336 CD1 LEU A 110 -9.005 36.473 -3.589 1.00 0.00 C ATOM 1337 CD2 LEU A 110 -9.881 34.114 -3.191 1.00 0.00 C ATOM 0 H LEU A 110 -11.189 35.279 -7.757 1.00 0.00 H new ATOM 0 HA LEU A 110 -9.576 37.122 -6.253 1.00 0.00 H new ATOM 0 HB2 LEU A 110 -11.122 35.485 -5.235 1.00 0.00 H new ATOM 0 HB3 LEU A 110 -10.211 34.159 -5.931 1.00 0.00 H new ATOM 0 HG LEU A 110 -8.276 34.684 -4.511 1.00 0.00 H new ATOM 0 HD11 LEU A 110 -8.397 36.365 -2.691 1.00 0.00 H new ATOM 0 HD12 LEU A 110 -8.485 37.110 -4.304 1.00 0.00 H new ATOM 0 HD13 LEU A 110 -9.961 36.927 -3.328 1.00 0.00 H new ATOM 0 HD21 LEU A 110 -9.257 34.074 -2.298 1.00 0.00 H new ATOM 0 HD22 LEU A 110 -10.876 34.468 -2.923 1.00 0.00 H new ATOM 0 HD23 LEU A 110 -9.956 33.118 -3.626 1.00 0.00 H new