USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 325 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 17 ASN : amide:sc= -15! C(o=-20!,f=-30!) USER MOD Set 1.2: A 26 LYS NZ :NH3+ -176:sc= -4.76! (180deg=-4.98!) USER MOD Single : A 1 THR N :NH3+ 157:sc= 0.158 (180deg=-0.189) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.109 USER MOD Single : A 7 SER OG : rot 98:sc= 1.03 USER MOD Single : A 8 MET CE :methyl -127:sc= -0.0138 (180deg=-0.476) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 ASN :FLIP amide:sc= -0.0626 F(o=-0.59,f=-0.063) USER MOD Single : A 14 SER OG : rot -33:sc= 0.564 USER MOD Single : A 15 THR OG1 : rot -76:sc= 0.942 USER MOD Single : A 21 TYR OH : rot 177:sc= -0.543! USER MOD Single : A 25 SER OG : rot 180:sc= -0.0663 USER MOD Single : A 30 HIS : no HD1:sc= -6.57! C(o=-6.6!,f=-12!) USER MOD Single : A 34 SER OG : rot 50:sc= 0.71 USER MOD Single : A 35 MET CE :methyl 165:sc= -1.01 (180deg=-1.91) USER MOD Single : A 38 SER OG : rot 66:sc= 0.821 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 17.738 8.488 -7.957 1.00 0.00 N ATOM 2 CA THR A 1 17.869 7.016 -7.808 1.00 0.00 C ATOM 3 C THR A 1 18.442 6.692 -6.422 1.00 0.00 C ATOM 4 O THR A 1 19.003 5.632 -6.200 1.00 0.00 O ATOM 5 CB THR A 1 18.801 6.492 -8.907 1.00 0.00 C ATOM 6 OG1 THR A 1 18.532 7.197 -10.115 1.00 0.00 O ATOM 7 CG2 THR A 1 18.565 4.993 -9.134 1.00 0.00 C ATOM 0 H1 THR A 1 17.733 8.736 -8.967 1.00 0.00 H new ATOM 0 H2 THR A 1 16.849 8.804 -7.519 1.00 0.00 H new ATOM 0 H3 THR A 1 18.540 8.957 -7.489 1.00 0.00 H new ATOM 0 HA THR A 1 16.894 6.538 -7.902 1.00 0.00 H new ATOM 0 HB THR A 1 19.836 6.645 -8.603 1.00 0.00 H new ATOM 0 HG1 THR A 1 19.125 6.870 -10.824 1.00 0.00 H new ATOM 0 HG21 THR A 1 19.233 4.634 -9.917 1.00 0.00 H new ATOM 0 HG22 THR A 1 18.763 4.449 -8.210 1.00 0.00 H new ATOM 0 HG23 THR A 1 17.531 4.829 -9.437 1.00 0.00 H new ATOM 17 N VAL A 2 18.299 7.591 -5.482 1.00 0.00 N ATOM 18 CA VAL A 2 18.831 7.335 -4.117 1.00 0.00 C ATOM 19 C VAL A 2 18.338 5.973 -3.625 1.00 0.00 C ATOM 20 O VAL A 2 19.033 5.280 -2.916 1.00 0.00 O ATOM 21 CB VAL A 2 18.358 8.435 -3.159 1.00 0.00 C ATOM 22 CG1 VAL A 2 19.049 8.266 -1.803 1.00 0.00 C ATOM 23 CG2 VAL A 2 18.713 9.810 -3.735 1.00 0.00 C ATOM 0 H VAL A 2 17.836 8.491 -5.605 1.00 0.00 H new ATOM 0 HA VAL A 2 19.921 7.336 -4.148 1.00 0.00 H new ATOM 0 HB VAL A 2 17.278 8.359 -3.034 1.00 0.00 H new ATOM 0 HG11 VAL A 2 18.712 9.048 -1.123 1.00 0.00 H new ATOM 0 HG12 VAL A 2 18.799 7.290 -1.386 1.00 0.00 H new ATOM 0 HG13 VAL A 2 20.129 8.339 -1.933 1.00 0.00 H new ATOM 0 HG21 VAL A 2 18.375 10.589 -3.051 1.00 0.00 H new ATOM 0 HG22 VAL A 2 19.793 9.883 -3.863 1.00 0.00 H new ATOM 0 HG23 VAL A 2 18.224 9.937 -4.701 1.00 0.00 H new ATOM 33 N PHE A 3 17.149 5.580 -3.995 1.00 0.00 N ATOM 34 CA PHE A 3 16.634 4.256 -3.537 1.00 0.00 C ATOM 35 C PHE A 3 17.659 3.173 -3.887 1.00 0.00 C ATOM 36 O PHE A 3 18.029 2.358 -3.060 1.00 0.00 O ATOM 37 CB PHE A 3 15.276 3.961 -4.203 1.00 0.00 C ATOM 38 CG PHE A 3 15.459 3.157 -5.472 1.00 0.00 C ATOM 39 CD1 PHE A 3 15.759 3.803 -6.677 1.00 0.00 C ATOM 40 CD2 PHE A 3 15.318 1.765 -5.442 1.00 0.00 C ATOM 41 CE1 PHE A 3 15.919 3.057 -7.851 1.00 0.00 C ATOM 42 CE2 PHE A 3 15.479 1.020 -6.614 1.00 0.00 C ATOM 43 CZ PHE A 3 15.778 1.664 -7.819 1.00 0.00 C ATOM 0 H PHE A 3 16.515 6.113 -4.590 1.00 0.00 H new ATOM 0 HA PHE A 3 16.486 4.269 -2.457 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.638 3.413 -3.510 1.00 0.00 H new ATOM 0 HB3 PHE A 3 14.768 4.898 -4.432 1.00 0.00 H new ATOM 0 HD1 PHE A 3 15.867 4.877 -6.701 1.00 0.00 H new ATOM 0 HD2 PHE A 3 15.085 1.266 -4.513 1.00 0.00 H new ATOM 0 HE1 PHE A 3 16.151 3.555 -8.781 1.00 0.00 H new ATOM 0 HE2 PHE A 3 15.372 -0.054 -6.589 1.00 0.00 H new ATOM 0 HZ PHE A 3 15.900 1.088 -8.724 1.00 0.00 H new ATOM 53 N ALA A 4 18.191 3.213 -5.078 1.00 0.00 N ATOM 54 CA ALA A 4 19.263 2.245 -5.439 1.00 0.00 C ATOM 55 C ALA A 4 20.424 2.420 -4.461 1.00 0.00 C ATOM 56 O ALA A 4 21.001 1.460 -3.983 1.00 0.00 O ATOM 57 CB ALA A 4 19.751 2.517 -6.864 1.00 0.00 C ATOM 0 H ALA A 4 17.931 3.871 -5.813 1.00 0.00 H new ATOM 0 HA ALA A 4 18.876 1.227 -5.387 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.535 1.805 -7.122 1.00 0.00 H new ATOM 0 HB2 ALA A 4 18.919 2.409 -7.560 1.00 0.00 H new ATOM 0 HB3 ALA A 4 20.146 3.531 -6.926 1.00 0.00 H new ATOM 63 N PHE A 5 20.720 3.644 -4.115 1.00 0.00 N ATOM 64 CA PHE A 5 21.788 3.909 -3.113 1.00 0.00 C ATOM 65 C PHE A 5 21.344 3.364 -1.758 1.00 0.00 C ATOM 66 O PHE A 5 21.902 2.416 -1.260 1.00 0.00 O ATOM 67 CB PHE A 5 22.032 5.420 -3.014 1.00 0.00 C ATOM 68 CG PHE A 5 23.438 5.680 -2.526 1.00 0.00 C ATOM 69 CD1 PHE A 5 24.536 5.245 -3.283 1.00 0.00 C ATOM 70 CD2 PHE A 5 23.645 6.359 -1.319 1.00 0.00 C ATOM 71 CE1 PHE A 5 25.838 5.491 -2.832 1.00 0.00 C ATOM 72 CE2 PHE A 5 24.947 6.604 -0.870 1.00 0.00 C ATOM 73 CZ PHE A 5 26.044 6.170 -1.626 1.00 0.00 C ATOM 0 H PHE A 5 20.263 4.477 -4.487 1.00 0.00 H new ATOM 0 HA PHE A 5 22.713 3.419 -3.417 1.00 0.00 H new ATOM 0 HB2 PHE A 5 21.883 5.886 -3.988 1.00 0.00 H new ATOM 0 HB3 PHE A 5 21.311 5.870 -2.331 1.00 0.00 H new ATOM 0 HD1 PHE A 5 24.377 4.720 -4.214 1.00 0.00 H new ATOM 0 HD2 PHE A 5 22.800 6.693 -0.735 1.00 0.00 H new ATOM 0 HE1 PHE A 5 26.684 5.157 -3.415 1.00 0.00 H new ATOM 0 HE2 PHE A 5 25.107 7.128 0.061 1.00 0.00 H new ATOM 0 HZ PHE A 5 27.049 6.360 -1.278 1.00 0.00 H new ATOM 83 N ALA A 6 20.320 3.937 -1.179 1.00 0.00 N ATOM 84 CA ALA A 6 19.801 3.441 0.132 1.00 0.00 C ATOM 85 C ALA A 6 19.806 1.911 0.151 1.00 0.00 C ATOM 86 O ALA A 6 20.081 1.294 1.164 1.00 0.00 O ATOM 87 CB ALA A 6 18.367 3.939 0.332 1.00 0.00 C ATOM 0 H ALA A 6 19.816 4.736 -1.563 1.00 0.00 H new ATOM 0 HA ALA A 6 20.440 3.815 0.932 1.00 0.00 H new ATOM 0 HB1 ALA A 6 17.987 3.578 1.288 1.00 0.00 H new ATOM 0 HB2 ALA A 6 18.356 5.029 0.325 1.00 0.00 H new ATOM 0 HB3 ALA A 6 17.736 3.565 -0.474 1.00 0.00 H new ATOM 93 N SER A 7 19.515 1.297 -0.960 1.00 0.00 N ATOM 94 CA SER A 7 19.516 -0.191 -1.018 1.00 0.00 C ATOM 95 C SER A 7 20.938 -0.704 -0.779 1.00 0.00 C ATOM 96 O SER A 7 21.209 -1.386 0.192 1.00 0.00 O ATOM 97 CB SER A 7 19.029 -0.636 -2.394 1.00 0.00 C ATOM 98 OG SER A 7 17.792 0.010 -2.682 1.00 0.00 O ATOM 0 H SER A 7 19.275 1.763 -1.835 1.00 0.00 H new ATOM 0 HA SER A 7 18.855 -0.595 -0.251 1.00 0.00 H new ATOM 0 HB2 SER A 7 19.769 -0.386 -3.154 1.00 0.00 H new ATOM 0 HB3 SER A 7 18.902 -1.718 -2.416 1.00 0.00 H new ATOM 0 HG SER A 7 17.957 0.799 -3.240 1.00 0.00 H new ATOM 104 N MET A 8 21.863 -0.322 -1.622 1.00 0.00 N ATOM 105 CA MET A 8 23.281 -0.724 -1.404 1.00 0.00 C ATOM 106 C MET A 8 23.717 -0.237 -0.028 1.00 0.00 C ATOM 107 O MET A 8 24.377 -0.931 0.711 1.00 0.00 O ATOM 108 CB MET A 8 24.165 -0.076 -2.471 1.00 0.00 C ATOM 109 CG MET A 8 24.410 -1.068 -3.607 1.00 0.00 C ATOM 110 SD MET A 8 25.584 -0.355 -4.786 1.00 0.00 S ATOM 111 CE MET A 8 24.458 0.836 -5.553 1.00 0.00 C ATOM 0 H MET A 8 21.696 0.250 -2.450 1.00 0.00 H new ATOM 0 HA MET A 8 23.375 -1.808 -1.468 1.00 0.00 H new ATOM 0 HB2 MET A 8 23.686 0.823 -2.857 1.00 0.00 H new ATOM 0 HB3 MET A 8 25.114 0.232 -2.033 1.00 0.00 H new ATOM 0 HG2 MET A 8 24.801 -2.004 -3.209 1.00 0.00 H new ATOM 0 HG3 MET A 8 23.471 -1.302 -4.109 1.00 0.00 H new ATOM 0 HE1 MET A 8 24.471 0.704 -6.635 1.00 0.00 H new ATOM 0 HE2 MET A 8 23.447 0.674 -5.179 1.00 0.00 H new ATOM 0 HE3 MET A 8 24.777 1.849 -5.307 1.00 0.00 H new ATOM 121 N LEU A 9 23.313 0.947 0.322 1.00 0.00 N ATOM 122 CA LEU A 9 23.648 1.500 1.658 1.00 0.00 C ATOM 123 C LEU A 9 23.241 0.486 2.726 1.00 0.00 C ATOM 124 O LEU A 9 24.055 0.034 3.503 1.00 0.00 O ATOM 125 CB LEU A 9 22.877 2.810 1.864 1.00 0.00 C ATOM 126 CG LEU A 9 23.801 3.880 2.454 1.00 0.00 C ATOM 127 CD1 LEU A 9 23.098 5.240 2.413 1.00 0.00 C ATOM 128 CD2 LEU A 9 24.141 3.528 3.905 1.00 0.00 C ATOM 0 H LEU A 9 22.757 1.564 -0.270 1.00 0.00 H new ATOM 0 HA LEU A 9 24.718 1.696 1.730 1.00 0.00 H new ATOM 0 HB2 LEU A 9 22.470 3.154 0.913 1.00 0.00 H new ATOM 0 HB3 LEU A 9 22.031 2.642 2.531 1.00 0.00 H new ATOM 0 HG LEU A 9 24.719 3.924 1.869 1.00 0.00 H new ATOM 0 HD11 LEU A 9 23.755 6.002 2.833 1.00 0.00 H new ATOM 0 HD12 LEU A 9 22.859 5.495 1.381 1.00 0.00 H new ATOM 0 HD13 LEU A 9 22.179 5.192 2.997 1.00 0.00 H new ATOM 0 HD21 LEU A 9 24.798 4.292 4.320 1.00 0.00 H new ATOM 0 HD22 LEU A 9 23.224 3.480 4.492 1.00 0.00 H new ATOM 0 HD23 LEU A 9 24.643 2.561 3.937 1.00 0.00 H new ATOM 140 N CYS A 10 21.993 0.111 2.760 1.00 0.00 N ATOM 141 CA CYS A 10 21.546 -0.888 3.770 1.00 0.00 C ATOM 142 C CYS A 10 22.374 -2.162 3.621 1.00 0.00 C ATOM 143 O CYS A 10 22.902 -2.685 4.582 1.00 0.00 O ATOM 144 CB CYS A 10 20.065 -1.213 3.554 1.00 0.00 C ATOM 145 SG CYS A 10 19.614 -2.668 4.533 1.00 0.00 S ATOM 0 H CYS A 10 21.264 0.452 2.133 1.00 0.00 H new ATOM 0 HA CYS A 10 21.682 -0.478 4.771 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.449 -0.362 3.844 1.00 0.00 H new ATOM 0 HB3 CYS A 10 19.873 -1.399 2.497 1.00 0.00 H new ATOM 0 HG CYS A 10 18.356 -2.941 4.350 1.00 0.00 H new ATOM 151 N LEU A 11 22.476 -2.673 2.427 1.00 0.00 N ATOM 152 CA LEU A 11 23.254 -3.927 2.214 1.00 0.00 C ATOM 153 C LEU A 11 24.715 -3.700 2.614 1.00 0.00 C ATOM 154 O LEU A 11 25.208 -4.272 3.568 1.00 0.00 O ATOM 155 CB LEU A 11 23.187 -4.322 0.733 1.00 0.00 C ATOM 156 CG LEU A 11 23.487 -5.819 0.583 1.00 0.00 C ATOM 157 CD1 LEU A 11 22.199 -6.630 0.750 1.00 0.00 C ATOM 158 CD2 LEU A 11 24.075 -6.086 -0.804 1.00 0.00 C ATOM 0 H LEU A 11 22.054 -2.277 1.587 1.00 0.00 H new ATOM 0 HA LEU A 11 22.831 -4.724 2.825 1.00 0.00 H new ATOM 0 HB2 LEU A 11 22.199 -4.097 0.331 1.00 0.00 H new ATOM 0 HB3 LEU A 11 23.906 -3.738 0.158 1.00 0.00 H new ATOM 0 HG LEU A 11 24.202 -6.117 1.350 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.421 -7.692 0.642 1.00 0.00 H new ATOM 0 HD12 LEU A 11 21.779 -6.446 1.739 1.00 0.00 H new ATOM 0 HD13 LEU A 11 21.479 -6.331 -0.012 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.288 -7.150 -0.910 1.00 0.00 H new ATOM 0 HD22 LEU A 11 23.359 -5.781 -1.567 1.00 0.00 H new ATOM 0 HD23 LEU A 11 24.997 -5.518 -0.924 1.00 0.00 H new ATOM 170 N LEU A 12 25.419 -2.907 1.858 1.00 0.00 N ATOM 171 CA LEU A 12 26.864 -2.672 2.138 1.00 0.00 C ATOM 172 C LEU A 12 27.052 -2.240 3.593 1.00 0.00 C ATOM 173 O LEU A 12 28.024 -2.599 4.228 1.00 0.00 O ATOM 174 CB LEU A 12 27.388 -1.575 1.204 1.00 0.00 C ATOM 175 CG LEU A 12 27.816 -2.194 -0.133 1.00 0.00 C ATOM 176 CD1 LEU A 12 27.892 -1.107 -1.208 1.00 0.00 C ATOM 177 CD2 LEU A 12 29.191 -2.856 0.017 1.00 0.00 C ATOM 0 H LEU A 12 25.052 -2.406 1.049 1.00 0.00 H new ATOM 0 HA LEU A 12 27.418 -3.595 1.969 1.00 0.00 H new ATOM 0 HB2 LEU A 12 26.614 -0.826 1.037 1.00 0.00 H new ATOM 0 HB3 LEU A 12 28.233 -1.064 1.666 1.00 0.00 H new ATOM 0 HG LEU A 12 27.082 -2.944 -0.427 1.00 0.00 H new ATOM 0 HD11 LEU A 12 28.196 -1.553 -2.155 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.913 -0.641 -1.324 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.620 -0.352 -0.911 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.490 -3.294 -0.935 1.00 0.00 H new ATOM 0 HD22 LEU A 12 29.924 -2.108 0.318 1.00 0.00 H new ATOM 0 HD23 LEU A 12 29.138 -3.638 0.775 1.00 0.00 H new ATOM 189 N ASN A 13 26.152 -1.453 4.120 1.00 0.00 N ATOM 190 CA ASN A 13 26.313 -0.985 5.529 1.00 0.00 C ATOM 191 C ASN A 13 26.032 -2.136 6.483 1.00 0.00 C ATOM 192 O ASN A 13 26.717 -2.322 7.466 1.00 0.00 O ATOM 193 CB ASN A 13 25.337 0.152 5.834 1.00 0.00 C ATOM 194 CG ASN A 13 25.689 0.768 7.190 1.00 0.00 C ATOM 195 OD1 ASN A 13 26.835 1.367 7.343 1.00 0.00 O flip ATOM 196 ND2 ASN A 13 24.907 0.708 8.120 1.00 0.00 N flip ATOM 0 H ASN A 13 25.318 -1.115 3.640 1.00 0.00 H new ATOM 0 HA ASN A 13 27.334 -0.627 5.657 1.00 0.00 H new ATOM 0 HB2 ASN A 13 25.388 0.910 5.053 1.00 0.00 H new ATOM 0 HB3 ASN A 13 24.314 -0.224 5.847 1.00 0.00 H new ATOM 0 HD21 ASN A 13 24.009 0.239 8.002 1.00 0.00 H new ATOM 0 HD22 ASN A 13 25.149 1.127 9.018 1.00 0.00 H new ATOM 203 N SER A 14 25.004 -2.884 6.223 1.00 0.00 N ATOM 204 CA SER A 14 24.642 -3.998 7.136 1.00 0.00 C ATOM 205 C SER A 14 25.604 -5.163 6.917 1.00 0.00 C ATOM 206 O SER A 14 25.545 -6.161 7.611 1.00 0.00 O ATOM 207 CB SER A 14 23.207 -4.437 6.834 1.00 0.00 C ATOM 208 OG SER A 14 22.872 -5.573 7.626 1.00 0.00 O ATOM 0 H SER A 14 24.394 -2.772 5.413 1.00 0.00 H new ATOM 0 HA SER A 14 24.711 -3.672 8.174 1.00 0.00 H new ATOM 0 HB2 SER A 14 22.516 -3.620 7.043 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.106 -4.678 5.776 1.00 0.00 H new ATOM 0 HG SER A 14 23.672 -6.121 7.766 1.00 0.00 H new ATOM 214 N THR A 15 26.467 -5.064 5.949 1.00 0.00 N ATOM 215 CA THR A 15 27.404 -6.183 5.672 1.00 0.00 C ATOM 216 C THR A 15 28.836 -5.721 5.911 1.00 0.00 C ATOM 217 O THR A 15 29.400 -5.909 6.974 1.00 0.00 O ATOM 218 CB THR A 15 27.247 -6.609 4.211 1.00 0.00 C ATOM 219 OG1 THR A 15 27.308 -5.454 3.385 1.00 0.00 O ATOM 220 CG2 THR A 15 25.900 -7.305 4.016 1.00 0.00 C ATOM 0 H THR A 15 26.564 -4.254 5.336 1.00 0.00 H new ATOM 0 HA THR A 15 27.181 -7.022 6.331 1.00 0.00 H new ATOM 0 HB THR A 15 28.046 -7.300 3.943 1.00 0.00 H new ATOM 0 HG1 THR A 15 26.462 -4.963 3.447 1.00 0.00 H new ATOM 0 HG21 THR A 15 25.794 -7.606 2.974 1.00 0.00 H new ATOM 0 HG22 THR A 15 25.850 -8.186 4.655 1.00 0.00 H new ATOM 0 HG23 THR A 15 25.095 -6.619 4.280 1.00 0.00 H new ATOM 228 N VAL A 16 29.441 -5.186 4.901 1.00 0.00 N ATOM 229 CA VAL A 16 30.867 -4.782 4.999 1.00 0.00 C ATOM 230 C VAL A 16 30.947 -3.298 5.283 1.00 0.00 C ATOM 231 O VAL A 16 31.119 -2.496 4.388 1.00 0.00 O ATOM 232 CB VAL A 16 31.555 -5.076 3.666 1.00 0.00 C ATOM 233 CG1 VAL A 16 33.014 -5.484 3.900 1.00 0.00 C ATOM 234 CG2 VAL A 16 30.824 -6.211 2.938 1.00 0.00 C ATOM 0 H VAL A 16 29.006 -5.007 3.996 1.00 0.00 H new ATOM 0 HA VAL A 16 31.356 -5.334 5.801 1.00 0.00 H new ATOM 0 HB VAL A 16 31.527 -4.173 3.056 1.00 0.00 H new ATOM 0 HG11 VAL A 16 33.492 -5.691 2.942 1.00 0.00 H new ATOM 0 HG12 VAL A 16 33.542 -4.674 4.402 1.00 0.00 H new ATOM 0 HG13 VAL A 16 33.046 -6.378 4.522 1.00 0.00 H new ATOM 0 HG21 VAL A 16 31.321 -6.414 1.989 1.00 0.00 H new ATOM 0 HG22 VAL A 16 30.840 -7.109 3.555 1.00 0.00 H new ATOM 0 HG23 VAL A 16 29.791 -5.918 2.751 1.00 0.00 H new ATOM 244 N ASN A 17 30.819 -2.909 6.508 1.00 0.00 N ATOM 245 CA ASN A 17 30.880 -1.462 6.803 1.00 0.00 C ATOM 246 C ASN A 17 31.241 -1.222 8.254 1.00 0.00 C ATOM 247 O ASN A 17 32.151 -0.475 8.539 1.00 0.00 O ATOM 248 CB ASN A 17 29.528 -0.830 6.473 1.00 0.00 C ATOM 249 CG ASN A 17 29.678 0.016 5.213 1.00 0.00 C ATOM 250 OD1 ASN A 17 28.878 -0.049 4.300 1.00 0.00 O ATOM 251 ND2 ASN A 17 30.706 0.779 5.101 1.00 0.00 N ATOM 0 H ASN A 17 30.676 -3.521 7.312 1.00 0.00 H new ATOM 0 HA ASN A 17 31.656 -1.003 6.191 1.00 0.00 H new ATOM 0 HB2 ASN A 17 28.776 -1.604 6.321 1.00 0.00 H new ATOM 0 HB3 ASN A 17 29.186 -0.213 7.304 1.00 0.00 H new ATOM 0 HD21 ASN A 17 30.846 1.324 4.251 1.00 0.00 H new ATOM 0 HD22 ASN A 17 31.382 0.839 5.863 1.00 0.00 H new ATOM 258 N PRO A 18 30.551 -1.834 9.169 1.00 0.00 N ATOM 259 CA PRO A 18 30.830 -1.640 10.613 1.00 0.00 C ATOM 260 C PRO A 18 32.203 -2.185 10.972 1.00 0.00 C ATOM 261 O PRO A 18 32.392 -2.808 12.002 1.00 0.00 O ATOM 262 CB PRO A 18 29.730 -2.417 11.338 1.00 0.00 C ATOM 263 CG PRO A 18 28.776 -2.904 10.297 1.00 0.00 C ATOM 264 CD PRO A 18 29.458 -2.782 8.938 1.00 0.00 C ATOM 0 HA PRO A 18 30.834 -0.586 10.891 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.152 -3.254 11.895 1.00 0.00 H new ATOM 0 HB3 PRO A 18 29.220 -1.779 12.060 1.00 0.00 H new ATOM 0 HG2 PRO A 18 28.496 -3.939 10.491 1.00 0.00 H new ATOM 0 HG3 PRO A 18 27.858 -2.317 10.317 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.833 -3.745 8.592 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.768 -2.417 8.177 1.00 0.00 H new ATOM 272 N ILE A 19 33.150 -2.002 10.097 1.00 0.00 N ATOM 273 CA ILE A 19 34.498 -2.550 10.336 1.00 0.00 C ATOM 274 C ILE A 19 35.538 -1.444 10.140 1.00 0.00 C ATOM 275 O ILE A 19 36.072 -0.907 11.092 1.00 0.00 O ATOM 276 CB ILE A 19 34.773 -3.708 9.362 1.00 0.00 C ATOM 277 CG1 ILE A 19 33.552 -4.639 9.300 1.00 0.00 C ATOM 278 CG2 ILE A 19 35.988 -4.511 9.842 1.00 0.00 C ATOM 279 CD1 ILE A 19 33.017 -4.699 7.870 1.00 0.00 C ATOM 0 H ILE A 19 33.040 -1.491 9.221 1.00 0.00 H new ATOM 0 HA ILE A 19 34.560 -2.927 11.357 1.00 0.00 H new ATOM 0 HB ILE A 19 34.971 -3.297 8.372 1.00 0.00 H new ATOM 0 HG12 ILE A 19 33.828 -5.638 9.637 1.00 0.00 H new ATOM 0 HG13 ILE A 19 32.774 -4.279 9.974 1.00 0.00 H new ATOM 0 HG21 ILE A 19 36.179 -5.330 9.149 1.00 0.00 H new ATOM 0 HG22 ILE A 19 36.861 -3.860 9.884 1.00 0.00 H new ATOM 0 HG23 ILE A 19 35.788 -4.914 10.835 1.00 0.00 H new ATOM 0 HD11 ILE A 19 32.152 -5.361 7.833 1.00 0.00 H new ATOM 0 HD12 ILE A 19 32.724 -3.699 7.549 1.00 0.00 H new ATOM 0 HD13 ILE A 19 33.794 -5.080 7.207 1.00 0.00 H new ATOM 291 N ILE A 20 35.817 -1.094 8.912 1.00 0.00 N ATOM 292 CA ILE A 20 36.812 -0.017 8.642 1.00 0.00 C ATOM 293 C ILE A 20 36.137 1.080 7.820 1.00 0.00 C ATOM 294 O ILE A 20 35.926 2.179 8.292 1.00 0.00 O ATOM 295 CB ILE A 20 38.012 -0.583 7.862 1.00 0.00 C ATOM 296 CG1 ILE A 20 38.051 -2.113 7.975 1.00 0.00 C ATOM 297 CG2 ILE A 20 39.308 -0.012 8.437 1.00 0.00 C ATOM 298 CD1 ILE A 20 37.204 -2.734 6.864 1.00 0.00 C ATOM 0 H ILE A 20 35.396 -1.510 8.081 1.00 0.00 H new ATOM 0 HA ILE A 20 37.172 0.390 9.587 1.00 0.00 H new ATOM 0 HB ILE A 20 37.909 -0.303 6.814 1.00 0.00 H new ATOM 0 HG12 ILE A 20 39.080 -2.466 7.902 1.00 0.00 H new ATOM 0 HG13 ILE A 20 37.675 -2.425 8.949 1.00 0.00 H new ATOM 0 HG21 ILE A 20 40.158 -0.412 7.885 1.00 0.00 H new ATOM 0 HG22 ILE A 20 39.297 1.074 8.349 1.00 0.00 H new ATOM 0 HG23 ILE A 20 39.394 -0.290 9.487 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.234 -3.820 6.948 1.00 0.00 H new ATOM 0 HD12 ILE A 20 36.173 -2.391 6.957 1.00 0.00 H new ATOM 0 HD13 ILE A 20 37.600 -2.434 5.894 1.00 0.00 H new ATOM 310 N TYR A 21 35.752 0.778 6.608 1.00 0.00 N ATOM 311 CA TYR A 21 35.045 1.793 5.777 1.00 0.00 C ATOM 312 C TYR A 21 33.644 2.015 6.351 1.00 0.00 C ATOM 313 O TYR A 21 32.664 1.916 5.648 1.00 0.00 O ATOM 314 CB TYR A 21 34.955 1.323 4.313 1.00 0.00 C ATOM 315 CG TYR A 21 35.292 -0.143 4.209 1.00 0.00 C ATOM 316 CD1 TYR A 21 34.315 -1.102 4.483 1.00 0.00 C ATOM 317 CD2 TYR A 21 36.575 -0.542 3.816 1.00 0.00 C ATOM 318 CE1 TYR A 21 34.617 -2.460 4.364 1.00 0.00 C ATOM 319 CE2 TYR A 21 36.877 -1.901 3.690 1.00 0.00 C ATOM 320 CZ TYR A 21 35.898 -2.861 3.966 1.00 0.00 C ATOM 321 OH TYR A 21 36.186 -4.200 3.826 1.00 0.00 O ATOM 0 H TYR A 21 35.897 -0.126 6.159 1.00 0.00 H new ATOM 0 HA TYR A 21 35.601 2.730 5.797 1.00 0.00 H new ATOM 0 HB2 TYR A 21 33.950 1.500 3.929 1.00 0.00 H new ATOM 0 HB3 TYR A 21 35.639 1.905 3.695 1.00 0.00 H new ATOM 0 HD1 TYR A 21 33.326 -0.793 4.787 1.00 0.00 H new ATOM 0 HD2 TYR A 21 37.332 0.200 3.610 1.00 0.00 H new ATOM 0 HE1 TYR A 21 33.862 -3.202 4.579 1.00 0.00 H new ATOM 0 HE2 TYR A 21 37.865 -2.209 3.380 1.00 0.00 H new ATOM 0 HH TYR A 21 37.103 -4.305 3.497 1.00 0.00 H new ATOM 331 N ALA A 22 33.559 2.282 7.635 1.00 0.00 N ATOM 332 CA ALA A 22 32.243 2.490 8.316 1.00 0.00 C ATOM 333 C ALA A 22 31.176 2.948 7.325 1.00 0.00 C ATOM 334 O ALA A 22 30.189 2.271 7.114 1.00 0.00 O ATOM 335 CB ALA A 22 32.404 3.553 9.404 1.00 0.00 C ATOM 0 H ALA A 22 34.367 2.366 8.251 1.00 0.00 H new ATOM 0 HA ALA A 22 31.927 1.542 8.751 1.00 0.00 H new ATOM 0 HB1 ALA A 22 31.448 3.709 9.904 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.144 3.220 10.132 1.00 0.00 H new ATOM 0 HB3 ALA A 22 32.735 4.488 8.953 1.00 0.00 H new ATOM 341 N LEU A 23 31.361 4.090 6.722 1.00 0.00 N ATOM 342 CA LEU A 23 30.350 4.601 5.757 1.00 0.00 C ATOM 343 C LEU A 23 31.018 5.608 4.835 1.00 0.00 C ATOM 344 O LEU A 23 31.292 5.331 3.689 1.00 0.00 O ATOM 345 CB LEU A 23 29.213 5.299 6.516 1.00 0.00 C ATOM 346 CG LEU A 23 28.074 4.311 6.784 1.00 0.00 C ATOM 347 CD1 LEU A 23 27.010 4.975 7.664 1.00 0.00 C ATOM 348 CD2 LEU A 23 27.436 3.883 5.458 1.00 0.00 C ATOM 0 H LEU A 23 32.173 4.693 6.857 1.00 0.00 H new ATOM 0 HA LEU A 23 29.944 3.770 5.181 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.587 5.699 7.458 1.00 0.00 H new ATOM 0 HB3 LEU A 23 28.843 6.144 5.935 1.00 0.00 H new ATOM 0 HG LEU A 23 28.476 3.436 7.294 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.201 4.269 7.852 1.00 0.00 H new ATOM 0 HD12 LEU A 23 27.457 5.276 8.611 1.00 0.00 H new ATOM 0 HD13 LEU A 23 26.613 5.853 7.155 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.626 3.180 5.654 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.040 4.759 4.945 1.00 0.00 H new ATOM 0 HD23 LEU A 23 28.188 3.405 4.830 1.00 0.00 H new ATOM 360 N ARG A 24 31.299 6.775 5.335 1.00 0.00 N ATOM 361 CA ARG A 24 31.968 7.799 4.491 1.00 0.00 C ATOM 362 C ARG A 24 33.257 7.207 3.929 1.00 0.00 C ATOM 363 O ARG A 24 33.615 7.435 2.790 1.00 0.00 O ATOM 364 CB ARG A 24 32.297 9.034 5.336 1.00 0.00 C ATOM 365 CG ARG A 24 32.768 8.604 6.732 1.00 0.00 C ATOM 366 CD ARG A 24 33.529 9.757 7.394 1.00 0.00 C ATOM 367 NE ARG A 24 32.862 11.048 7.055 1.00 0.00 N ATOM 368 CZ ARG A 24 31.826 11.460 7.739 1.00 0.00 C ATOM 369 NH1 ARG A 24 31.360 10.743 8.726 1.00 0.00 N ATOM 370 NH2 ARG A 24 31.254 12.585 7.427 1.00 0.00 N ATOM 0 H ARG A 24 31.095 7.065 6.291 1.00 0.00 H new ATOM 0 HA ARG A 24 31.307 8.093 3.676 1.00 0.00 H new ATOM 0 HB2 ARG A 24 33.073 9.623 4.847 1.00 0.00 H new ATOM 0 HB3 ARG A 24 31.417 9.672 5.420 1.00 0.00 H new ATOM 0 HG2 ARG A 24 31.912 8.320 7.345 1.00 0.00 H new ATOM 0 HG3 ARG A 24 33.410 7.727 6.656 1.00 0.00 H new ATOM 0 HD2 ARG A 24 33.552 9.619 8.475 1.00 0.00 H new ATOM 0 HD3 ARG A 24 34.564 9.768 7.052 1.00 0.00 H new ATOM 0 HE ARG A 24 33.217 11.614 6.284 1.00 0.00 H new ATOM 0 HH11 ARG A 24 31.804 9.857 8.967 1.00 0.00 H new ATOM 0 HH12 ARG A 24 30.552 11.069 9.256 1.00 0.00 H new ATOM 0 HH21 ARG A 24 31.613 13.142 6.652 1.00 0.00 H new ATOM 0 HH22 ARG A 24 30.446 12.911 7.957 1.00 0.00 H new ATOM 384 N SER A 25 33.962 6.464 4.731 1.00 0.00 N ATOM 385 CA SER A 25 35.245 5.876 4.274 1.00 0.00 C ATOM 386 C SER A 25 34.984 4.764 3.258 1.00 0.00 C ATOM 387 O SER A 25 35.902 4.264 2.639 1.00 0.00 O ATOM 388 CB SER A 25 35.985 5.307 5.479 1.00 0.00 C ATOM 389 OG SER A 25 35.035 4.963 6.486 1.00 0.00 O ATOM 0 H SER A 25 33.701 6.238 5.691 1.00 0.00 H new ATOM 0 HA SER A 25 35.849 6.649 3.798 1.00 0.00 H new ATOM 0 HB2 SER A 25 36.560 4.428 5.187 1.00 0.00 H new ATOM 0 HB3 SER A 25 36.695 6.039 5.865 1.00 0.00 H new ATOM 0 HG SER A 25 35.502 4.594 7.264 1.00 0.00 H new ATOM 395 N LYS A 26 33.746 4.385 3.043 1.00 0.00 N ATOM 396 CA LYS A 26 33.479 3.330 2.019 1.00 0.00 C ATOM 397 C LYS A 26 34.183 3.714 0.740 1.00 0.00 C ATOM 398 O LYS A 26 34.608 2.872 -0.024 1.00 0.00 O ATOM 399 CB LYS A 26 31.984 3.202 1.736 1.00 0.00 C ATOM 400 CG LYS A 26 31.430 2.011 2.506 1.00 0.00 C ATOM 401 CD LYS A 26 31.484 0.756 1.639 1.00 0.00 C ATOM 402 CE LYS A 26 31.647 -0.461 2.551 1.00 0.00 C ATOM 403 NZ LYS A 26 30.359 -1.207 2.638 1.00 0.00 N ATOM 0 H LYS A 26 32.925 4.753 3.523 1.00 0.00 H new ATOM 0 HA LYS A 26 33.843 2.375 2.397 1.00 0.00 H new ATOM 0 HB2 LYS A 26 31.466 4.114 2.032 1.00 0.00 H new ATOM 0 HB3 LYS A 26 31.814 3.071 0.667 1.00 0.00 H new ATOM 0 HG2 LYS A 26 32.007 1.858 3.418 1.00 0.00 H new ATOM 0 HG3 LYS A 26 30.402 2.210 2.808 1.00 0.00 H new ATOM 0 HD2 LYS A 26 30.573 0.666 1.047 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.316 0.817 0.937 1.00 0.00 H new ATOM 0 HE2 LYS A 26 32.430 -1.114 2.164 1.00 0.00 H new ATOM 0 HE3 LYS A 26 31.960 -0.142 3.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 30.458 -1.993 3.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 29.607 -0.565 2.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 30.112 -1.584 1.701 1.00 0.00 H new ATOM 417 N ASP A 27 34.348 4.977 0.517 1.00 0.00 N ATOM 418 CA ASP A 27 35.077 5.404 -0.701 1.00 0.00 C ATOM 419 C ASP A 27 36.441 4.722 -0.722 1.00 0.00 C ATOM 420 O ASP A 27 36.909 4.281 -1.751 1.00 0.00 O ATOM 421 CB ASP A 27 35.258 6.919 -0.706 1.00 0.00 C ATOM 422 CG ASP A 27 35.426 7.392 -2.145 1.00 0.00 C ATOM 423 OD1 ASP A 27 34.639 6.982 -2.980 1.00 0.00 O ATOM 424 OD2 ASP A 27 36.339 8.155 -2.396 1.00 0.00 O ATOM 0 H ASP A 27 34.014 5.730 1.118 1.00 0.00 H new ATOM 0 HA ASP A 27 34.505 5.121 -1.584 1.00 0.00 H new ATOM 0 HB2 ASP A 27 34.395 7.403 -0.249 1.00 0.00 H new ATOM 0 HB3 ASP A 27 36.130 7.196 -0.114 1.00 0.00 H new ATOM 429 N LEU A 28 37.050 4.576 0.421 1.00 0.00 N ATOM 430 CA LEU A 28 38.356 3.864 0.491 1.00 0.00 C ATOM 431 C LEU A 28 38.131 2.363 0.308 1.00 0.00 C ATOM 432 O LEU A 28 39.064 1.602 0.203 1.00 0.00 O ATOM 433 CB LEU A 28 39.007 4.117 1.858 1.00 0.00 C ATOM 434 CG LEU A 28 40.213 5.055 1.701 1.00 0.00 C ATOM 435 CD1 LEU A 28 39.910 6.400 2.364 1.00 0.00 C ATOM 436 CD2 LEU A 28 41.438 4.428 2.377 1.00 0.00 C ATOM 0 H LEU A 28 36.698 4.921 1.314 1.00 0.00 H new ATOM 0 HA LEU A 28 39.011 4.234 -0.298 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.280 4.557 2.540 1.00 0.00 H new ATOM 0 HB3 LEU A 28 39.326 3.172 2.298 1.00 0.00 H new ATOM 0 HG LEU A 28 40.413 5.208 0.640 1.00 0.00 H new ATOM 0 HD11 LEU A 28 40.768 7.063 2.251 1.00 0.00 H new ATOM 0 HD12 LEU A 28 39.038 6.851 1.890 1.00 0.00 H new ATOM 0 HD13 LEU A 28 39.708 6.246 3.424 1.00 0.00 H new ATOM 0 HD21 LEU A 28 42.295 5.093 2.266 1.00 0.00 H new ATOM 0 HD22 LEU A 28 41.231 4.276 3.436 1.00 0.00 H new ATOM 0 HD23 LEU A 28 41.660 3.469 1.910 1.00 0.00 H new ATOM 448 N ARG A 29 36.905 1.922 0.292 1.00 0.00 N ATOM 449 CA ARG A 29 36.646 0.462 0.141 1.00 0.00 C ATOM 450 C ARG A 29 36.609 0.119 -1.342 1.00 0.00 C ATOM 451 O ARG A 29 37.385 -0.682 -1.823 1.00 0.00 O ATOM 452 CB ARG A 29 35.311 0.108 0.815 1.00 0.00 C ATOM 453 CG ARG A 29 34.668 -1.141 0.184 1.00 0.00 C ATOM 454 CD ARG A 29 35.193 -2.405 0.872 1.00 0.00 C ATOM 455 NE ARG A 29 35.369 -3.481 -0.149 1.00 0.00 N ATOM 456 CZ ARG A 29 35.667 -4.705 0.215 1.00 0.00 C ATOM 457 NH1 ARG A 29 35.866 -4.994 1.475 1.00 0.00 N ATOM 458 NH2 ARG A 29 35.770 -5.639 -0.691 1.00 0.00 N ATOM 0 H ARG A 29 36.073 2.506 0.377 1.00 0.00 H new ATOM 0 HA ARG A 29 37.438 -0.115 0.619 1.00 0.00 H new ATOM 0 HB2 ARG A 29 35.475 -0.065 1.879 1.00 0.00 H new ATOM 0 HB3 ARG A 29 34.626 0.952 0.731 1.00 0.00 H new ATOM 0 HG2 ARG A 29 33.583 -1.089 0.279 1.00 0.00 H new ATOM 0 HG3 ARG A 29 34.893 -1.177 -0.882 1.00 0.00 H new ATOM 0 HD2 ARG A 29 36.142 -2.197 1.366 1.00 0.00 H new ATOM 0 HD3 ARG A 29 34.496 -2.730 1.644 1.00 0.00 H new ATOM 0 HE ARG A 29 35.256 -3.262 -1.139 1.00 0.00 H new ATOM 0 HH11 ARG A 29 35.790 -4.264 2.184 1.00 0.00 H new ATOM 0 HH12 ARG A 29 36.097 -5.949 1.749 1.00 0.00 H new ATOM 0 HH21 ARG A 29 35.619 -5.414 -1.674 1.00 0.00 H new ATOM 0 HH22 ARG A 29 36.002 -6.593 -0.416 1.00 0.00 H new ATOM 472 N HIS A 30 35.698 0.695 -2.066 1.00 0.00 N ATOM 473 CA HIS A 30 35.605 0.369 -3.509 1.00 0.00 C ATOM 474 C HIS A 30 36.760 1.044 -4.244 1.00 0.00 C ATOM 475 O HIS A 30 37.541 0.389 -4.900 1.00 0.00 O ATOM 476 CB HIS A 30 34.262 0.840 -4.069 1.00 0.00 C ATOM 477 CG HIS A 30 34.209 2.344 -4.085 1.00 0.00 C ATOM 478 ND1 HIS A 30 34.327 3.065 -5.265 1.00 0.00 N ATOM 479 CD2 HIS A 30 34.072 3.278 -3.080 1.00 0.00 C ATOM 480 CE1 HIS A 30 34.259 4.371 -4.952 1.00 0.00 C ATOM 481 NE2 HIS A 30 34.106 4.558 -3.640 1.00 0.00 N ATOM 0 H HIS A 30 35.018 1.373 -1.724 1.00 0.00 H new ATOM 0 HA HIS A 30 35.670 -0.710 -3.649 1.00 0.00 H new ATOM 0 HB2 HIS A 30 34.124 0.452 -5.078 1.00 0.00 H new ATOM 0 HB3 HIS A 30 33.447 0.446 -3.462 1.00 0.00 H new ATOM 0 HD2 HIS A 30 33.957 3.056 -2.029 1.00 0.00 H new ATOM 0 HE1 HIS A 30 34.321 5.171 -5.675 1.00 0.00 H new ATOM 0 HE2 HIS A 30 34.030 5.449 -3.149 1.00 0.00 H new ATOM 490 N ALA A 31 36.916 2.336 -4.094 1.00 0.00 N ATOM 491 CA ALA A 31 38.067 3.026 -4.747 1.00 0.00 C ATOM 492 C ALA A 31 39.326 2.204 -4.495 1.00 0.00 C ATOM 493 O ALA A 31 40.120 1.973 -5.369 1.00 0.00 O ATOM 494 CB ALA A 31 38.241 4.427 -4.159 1.00 0.00 C ATOM 0 H ALA A 31 36.299 2.939 -3.550 1.00 0.00 H new ATOM 0 HA ALA A 31 37.884 3.119 -5.818 1.00 0.00 H new ATOM 0 HB1 ALA A 31 39.083 4.922 -4.642 1.00 0.00 H new ATOM 0 HB2 ALA A 31 37.334 5.007 -4.327 1.00 0.00 H new ATOM 0 HB3 ALA A 31 38.430 4.351 -3.088 1.00 0.00 H new ATOM 500 N PHE A 32 39.438 1.643 -3.343 1.00 0.00 N ATOM 501 CA PHE A 32 40.555 0.703 -3.083 1.00 0.00 C ATOM 502 C PHE A 32 40.342 -0.541 -3.948 1.00 0.00 C ATOM 503 O PHE A 32 41.090 -0.819 -4.867 1.00 0.00 O ATOM 504 CB PHE A 32 40.492 0.349 -1.604 1.00 0.00 C ATOM 505 CG PHE A 32 41.411 -0.798 -1.232 1.00 0.00 C ATOM 506 CD1 PHE A 32 42.739 -0.821 -1.671 1.00 0.00 C ATOM 507 CD2 PHE A 32 40.930 -1.832 -0.417 1.00 0.00 C ATOM 508 CE1 PHE A 32 43.584 -1.873 -1.298 1.00 0.00 C ATOM 509 CE2 PHE A 32 41.774 -2.885 -0.045 1.00 0.00 C ATOM 510 CZ PHE A 32 43.102 -2.905 -0.486 1.00 0.00 C ATOM 0 H PHE A 32 38.803 1.791 -2.559 1.00 0.00 H new ATOM 0 HA PHE A 32 41.528 1.132 -3.324 1.00 0.00 H new ATOM 0 HB2 PHE A 32 40.757 1.226 -1.014 1.00 0.00 H new ATOM 0 HB3 PHE A 32 39.467 0.086 -1.342 1.00 0.00 H new ATOM 0 HD1 PHE A 32 43.113 -0.026 -2.299 1.00 0.00 H new ATOM 0 HD2 PHE A 32 39.906 -1.816 -0.075 1.00 0.00 H new ATOM 0 HE1 PHE A 32 44.609 -1.888 -1.638 1.00 0.00 H new ATOM 0 HE2 PHE A 32 41.401 -3.681 0.582 1.00 0.00 H new ATOM 0 HZ PHE A 32 43.754 -3.717 -0.200 1.00 0.00 H new ATOM 520 N ARG A 33 39.297 -1.265 -3.685 1.00 0.00 N ATOM 521 CA ARG A 33 38.989 -2.475 -4.497 1.00 0.00 C ATOM 522 C ARG A 33 38.429 -2.068 -5.858 1.00 0.00 C ATOM 523 O ARG A 33 37.388 -2.537 -6.282 1.00 0.00 O ATOM 524 CB ARG A 33 37.972 -3.321 -3.736 1.00 0.00 C ATOM 525 CG ARG A 33 38.473 -3.549 -2.306 1.00 0.00 C ATOM 526 CD ARG A 33 39.358 -4.806 -2.235 1.00 0.00 C ATOM 527 NE ARG A 33 40.104 -4.999 -3.521 1.00 0.00 N ATOM 528 CZ ARG A 33 41.292 -4.466 -3.693 1.00 0.00 C ATOM 529 NH1 ARG A 33 41.786 -3.668 -2.789 1.00 0.00 N ATOM 530 NH2 ARG A 33 41.959 -4.705 -4.789 1.00 0.00 N ATOM 0 H ARG A 33 38.634 -1.071 -2.935 1.00 0.00 H new ATOM 0 HA ARG A 33 39.898 -3.052 -4.665 1.00 0.00 H new ATOM 0 HB2 ARG A 33 37.004 -2.820 -3.719 1.00 0.00 H new ATOM 0 HB3 ARG A 33 37.827 -4.277 -4.240 1.00 0.00 H new ATOM 0 HG2 ARG A 33 39.039 -2.680 -1.971 1.00 0.00 H new ATOM 0 HG3 ARG A 33 37.624 -3.657 -1.631 1.00 0.00 H new ATOM 0 HD2 ARG A 33 40.064 -4.715 -1.409 1.00 0.00 H new ATOM 0 HD3 ARG A 33 38.741 -5.681 -2.031 1.00 0.00 H new ATOM 0 HE ARG A 33 39.685 -5.550 -4.270 1.00 0.00 H new ATOM 0 HH11 ARG A 33 41.250 -3.457 -1.947 1.00 0.00 H new ATOM 0 HH12 ARG A 33 42.709 -3.254 -2.923 1.00 0.00 H new ATOM 0 HH21 ARG A 33 41.558 -5.305 -5.510 1.00 0.00 H new ATOM 0 HH22 ARG A 33 42.882 -4.292 -4.925 1.00 0.00 H new ATOM 544 N SER A 34 39.133 -1.221 -6.551 1.00 0.00 N ATOM 545 CA SER A 34 38.696 -0.780 -7.905 1.00 0.00 C ATOM 546 C SER A 34 39.715 0.229 -8.437 1.00 0.00 C ATOM 547 O SER A 34 39.882 0.396 -9.630 1.00 0.00 O ATOM 548 CB SER A 34 37.329 -0.099 -7.809 1.00 0.00 C ATOM 549 OG SER A 34 36.301 -1.086 -7.734 1.00 0.00 O ATOM 0 H SER A 34 40.009 -0.807 -6.232 1.00 0.00 H new ATOM 0 HA SER A 34 38.625 -1.641 -8.569 1.00 0.00 H new ATOM 0 HB2 SER A 34 37.294 0.544 -6.929 1.00 0.00 H new ATOM 0 HB3 SER A 34 37.169 0.540 -8.677 1.00 0.00 H new ATOM 0 HG SER A 34 36.523 -1.737 -7.036 1.00 0.00 H new ATOM 555 N MET A 35 40.326 0.966 -7.551 1.00 0.00 N ATOM 556 CA MET A 35 41.260 2.050 -7.969 1.00 0.00 C ATOM 557 C MET A 35 42.577 1.923 -7.208 1.00 0.00 C ATOM 558 O MET A 35 43.638 1.836 -7.800 1.00 0.00 O ATOM 559 CB MET A 35 40.634 3.413 -7.640 1.00 0.00 C ATOM 560 CG MET A 35 39.245 3.528 -8.282 1.00 0.00 C ATOM 561 SD MET A 35 39.323 4.636 -9.712 1.00 0.00 S ATOM 562 CE MET A 35 40.486 3.670 -10.705 1.00 0.00 C ATOM 0 H MET A 35 40.216 0.862 -6.542 1.00 0.00 H new ATOM 0 HA MET A 35 41.445 1.967 -9.040 1.00 0.00 H new ATOM 0 HB2 MET A 35 40.554 3.533 -6.560 1.00 0.00 H new ATOM 0 HB3 MET A 35 41.278 4.214 -8.003 1.00 0.00 H new ATOM 0 HG2 MET A 35 38.894 2.543 -8.591 1.00 0.00 H new ATOM 0 HG3 MET A 35 38.528 3.908 -7.554 1.00 0.00 H new ATOM 0 HE1 MET A 35 40.473 4.031 -11.734 1.00 0.00 H new ATOM 0 HE2 MET A 35 41.490 3.777 -10.295 1.00 0.00 H new ATOM 0 HE3 MET A 35 40.196 2.619 -10.685 1.00 0.00 H new ATOM 572 N PHE A 36 42.532 1.977 -5.906 1.00 0.00 N ATOM 573 CA PHE A 36 43.796 1.924 -5.125 1.00 0.00 C ATOM 574 C PHE A 36 44.222 0.470 -4.958 1.00 0.00 C ATOM 575 O PHE A 36 43.534 -0.317 -4.347 1.00 0.00 O ATOM 576 CB PHE A 36 43.609 2.570 -3.747 1.00 0.00 C ATOM 577 CG PHE A 36 44.897 3.260 -3.362 1.00 0.00 C ATOM 578 CD1 PHE A 36 45.189 4.534 -3.868 1.00 0.00 C ATOM 579 CD2 PHE A 36 45.809 2.622 -2.512 1.00 0.00 C ATOM 580 CE1 PHE A 36 46.388 5.167 -3.524 1.00 0.00 C ATOM 581 CE2 PHE A 36 47.007 3.257 -2.167 1.00 0.00 C ATOM 582 CZ PHE A 36 47.297 4.529 -2.673 1.00 0.00 C ATOM 0 H PHE A 36 41.679 2.055 -5.353 1.00 0.00 H new ATOM 0 HA PHE A 36 44.567 2.477 -5.662 1.00 0.00 H new ATOM 0 HB2 PHE A 36 42.788 3.287 -3.773 1.00 0.00 H new ATOM 0 HB3 PHE A 36 43.348 1.814 -3.006 1.00 0.00 H new ATOM 0 HD1 PHE A 36 44.487 5.028 -4.524 1.00 0.00 H new ATOM 0 HD2 PHE A 36 45.587 1.639 -2.123 1.00 0.00 H new ATOM 0 HE1 PHE A 36 46.612 6.148 -3.915 1.00 0.00 H new ATOM 0 HE2 PHE A 36 47.709 2.765 -1.510 1.00 0.00 H new ATOM 0 HZ PHE A 36 48.222 5.018 -2.407 1.00 0.00 H new ATOM 592 N PRO A 37 45.355 0.112 -5.492 1.00 0.00 N ATOM 593 CA PRO A 37 45.891 -1.267 -5.388 1.00 0.00 C ATOM 594 C PRO A 37 46.730 -1.438 -4.131 1.00 0.00 C ATOM 595 O PRO A 37 46.753 -2.487 -3.519 1.00 0.00 O ATOM 596 CB PRO A 37 46.778 -1.351 -6.617 1.00 0.00 C ATOM 597 CG PRO A 37 47.391 0.004 -6.676 1.00 0.00 C ATOM 598 CD PRO A 37 46.280 0.976 -6.255 1.00 0.00 C ATOM 0 HA PRO A 37 45.115 -2.030 -5.335 1.00 0.00 H new ATOM 0 HB2 PRO A 37 47.532 -2.132 -6.519 1.00 0.00 H new ATOM 0 HB3 PRO A 37 46.203 -1.574 -7.516 1.00 0.00 H new ATOM 0 HG2 PRO A 37 48.249 0.076 -6.008 1.00 0.00 H new ATOM 0 HG3 PRO A 37 47.749 0.229 -7.680 1.00 0.00 H new ATOM 0 HD2 PRO A 37 46.667 1.792 -5.644 1.00 0.00 H new ATOM 0 HD3 PRO A 37 45.791 1.428 -7.118 1.00 0.00 H new ATOM 606 N SER A 38 47.474 -0.421 -3.779 1.00 0.00 N ATOM 607 CA SER A 38 48.375 -0.534 -2.608 1.00 0.00 C ATOM 608 C SER A 38 49.284 -1.745 -2.824 1.00 0.00 C ATOM 609 O SER A 38 49.649 -2.453 -1.903 1.00 0.00 O ATOM 610 CB SER A 38 47.516 -0.712 -1.364 1.00 0.00 C ATOM 611 OG SER A 38 47.496 0.507 -0.629 1.00 0.00 O ATOM 0 H SER A 38 47.492 0.480 -4.256 1.00 0.00 H new ATOM 0 HA SER A 38 48.993 0.356 -2.486 1.00 0.00 H new ATOM 0 HB2 SER A 38 46.502 -0.997 -1.646 1.00 0.00 H new ATOM 0 HB3 SER A 38 47.913 -1.517 -0.745 1.00 0.00 H new ATOM 0 HG SER A 38 47.034 1.196 -1.151 1.00 0.00 H new ATOM 617 N ALA A 39 49.623 -2.004 -4.060 1.00 0.00 N ATOM 618 CA ALA A 39 50.474 -3.180 -4.374 1.00 0.00 C ATOM 619 C ALA A 39 51.846 -2.995 -3.728 1.00 0.00 C ATOM 620 O ALA A 39 52.522 -3.952 -3.396 1.00 0.00 O ATOM 621 CB ALA A 39 50.631 -3.311 -5.891 1.00 0.00 C ATOM 0 H ALA A 39 49.343 -1.446 -4.867 1.00 0.00 H new ATOM 0 HA ALA A 39 50.007 -4.084 -3.984 1.00 0.00 H new ATOM 0 HB1 ALA A 39 51.256 -4.175 -6.119 1.00 0.00 H new ATOM 0 HB2 ALA A 39 49.650 -3.442 -6.348 1.00 0.00 H new ATOM 0 HB3 ALA A 39 51.099 -2.410 -6.288 1.00 0.00 H new ATOM 627 N GLU A 40 52.251 -1.770 -3.535 1.00 0.00 N ATOM 628 CA GLU A 40 53.568 -1.501 -2.897 1.00 0.00 C ATOM 629 C GLU A 40 53.337 -0.957 -1.491 1.00 0.00 C ATOM 630 O GLU A 40 52.402 -0.202 -1.315 1.00 0.00 O ATOM 631 CB GLU A 40 54.338 -0.465 -3.720 1.00 0.00 C ATOM 632 CG GLU A 40 54.720 -1.065 -5.077 1.00 0.00 C ATOM 633 CD GLU A 40 56.238 -1.212 -5.167 1.00 0.00 C ATOM 634 OE1 GLU A 40 56.827 -1.715 -4.228 1.00 0.00 O ATOM 635 OE2 GLU A 40 56.790 -0.817 -6.174 1.00 0.00 O ATOM 636 OXT GLU A 40 54.098 -1.299 -0.613 1.00 0.00 O ATOM 0 H GLU A 40 51.721 -0.938 -3.794 1.00 0.00 H new ATOM 0 HA GLU A 40 54.146 -2.424 -2.849 1.00 0.00 H new ATOM 0 HB2 GLU A 40 53.727 0.426 -3.864 1.00 0.00 H new ATOM 0 HB3 GLU A 40 55.234 -0.153 -3.184 1.00 0.00 H new ATOM 0 HG2 GLU A 40 54.243 -2.037 -5.203 1.00 0.00 H new ATOM 0 HG3 GLU A 40 54.359 -0.426 -5.883 1.00 0.00 H new TER 643 GLU A 40