USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 417 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 49 THR OG1 : rot 2:sc= 0.809 USER MOD Set 1.2: A 51 THR OG1 : rot 180:sc= -1.05 USER MOD Set 2.1: A 44 THR OG1 : rot 97:sc= 1.66 USER MOD Set 2.2: A 53 THR OG1 : rot -87:sc= 1.17 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -171:sc= 1.22 (180deg=1.02) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00291 USER MOD Single : A 4 LYS NZ :NH3+ -117:sc= -0.0258 (180deg=-0.985) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.0068) USER MOD Single : A 10 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00418) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.197 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -103:sc= -0.605 USER MOD Single : A 28 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0281) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.316 X(o=-0.32,f=-0.32) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.0299 X(o=-0.03,f=-0.033) USER MOD Single : A 37 ASN : amide:sc= -0.629 K(o=-0.63,f=-1.8!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.111 -10.861 3.107 1.00 54.33 N ATOM 2 CA MET A 1 -13.208 -10.120 2.496 1.00 70.32 C ATOM 3 C MET A 1 -13.008 -8.616 2.661 1.00 42.42 C ATOM 4 O MET A 1 -12.815 -8.123 3.773 1.00 30.31 O ATOM 5 CB MET A 1 -14.543 -10.539 3.115 1.00 23.30 C ATOM 6 CG MET A 1 -14.838 -12.024 2.976 1.00 65.40 C ATOM 7 SD MET A 1 -16.591 -12.404 3.159 1.00 72.24 S ATOM 8 CE MET A 1 -16.568 -13.400 4.648 1.00 41.44 C ATOM 0 H1 MET A 1 -12.187 -11.867 2.853 1.00 54.33 H new ATOM 0 H2 MET A 1 -11.204 -10.485 2.764 1.00 54.33 H new ATOM 0 H3 MET A 1 -12.158 -10.761 4.141 1.00 54.33 H new ATOM 0 HA MET A 1 -13.220 -10.352 1.431 1.00 70.32 H new ATOM 0 HB2 MET A 1 -14.543 -10.274 4.172 1.00 23.30 H new ATOM 0 HB3 MET A 1 -15.346 -9.972 2.645 1.00 23.30 H new ATOM 0 HG2 MET A 1 -14.495 -12.369 2.000 1.00 65.40 H new ATOM 0 HG3 MET A 1 -14.271 -12.575 3.726 1.00 65.40 H new ATOM 0 HE1 MET A 1 -17.583 -13.713 4.892 1.00 41.44 H new ATOM 0 HE2 MET A 1 -15.946 -14.280 4.487 1.00 41.44 H new ATOM 0 HE3 MET A 1 -16.161 -12.814 5.472 1.00 41.44 H new ATOM 18 N THR A 2 -13.053 -7.892 1.547 1.00 61.21 N ATOM 19 CA THR A 2 -12.875 -6.446 1.568 1.00 52.34 C ATOM 20 C THR A 2 -13.882 -5.781 2.500 1.00 42.10 C ATOM 21 O THR A 2 -15.084 -6.031 2.412 1.00 15.54 O ATOM 22 CB THR A 2 -13.020 -5.841 0.159 1.00 50.01 C ATOM 23 OG1 THR A 2 -12.272 -6.614 -0.786 1.00 75.32 O ATOM 24 CG2 THR A 2 -12.538 -4.398 0.137 1.00 4.31 C ATOM 0 H THR A 2 -13.211 -8.284 0.619 1.00 61.21 H new ATOM 0 HA THR A 2 -11.866 -6.258 1.934 1.00 52.34 H new ATOM 0 HB THR A 2 -14.075 -5.859 -0.113 1.00 50.01 H new ATOM 0 HG1 THR A 2 -12.371 -6.224 -1.679 1.00 75.32 H new ATOM 0 HG21 THR A 2 -12.650 -3.992 -0.868 1.00 4.31 H new ATOM 0 HG22 THR A 2 -13.130 -3.806 0.835 1.00 4.31 H new ATOM 0 HG23 THR A 2 -11.488 -4.361 0.428 1.00 4.31 H new ATOM 32 N PHE A 3 -13.384 -4.932 3.393 1.00 54.13 N ATOM 33 CA PHE A 3 -14.241 -4.232 4.343 1.00 1.40 C ATOM 34 C PHE A 3 -13.687 -2.844 4.654 1.00 22.51 C ATOM 35 O PHE A 3 -12.502 -2.577 4.454 1.00 13.10 O ATOM 36 CB PHE A 3 -14.376 -5.041 5.634 1.00 14.21 C ATOM 37 CG PHE A 3 -15.355 -6.175 5.531 1.00 72.14 C ATOM 38 CD1 PHE A 3 -14.938 -7.485 5.705 1.00 71.34 C ATOM 39 CD2 PHE A 3 -16.692 -5.932 5.261 1.00 35.14 C ATOM 40 CE1 PHE A 3 -15.836 -8.532 5.611 1.00 73.45 C ATOM 41 CE2 PHE A 3 -17.595 -6.974 5.167 1.00 64.13 C ATOM 42 CZ PHE A 3 -17.166 -8.275 5.341 1.00 4.10 C ATOM 0 H PHE A 3 -12.392 -4.712 3.479 1.00 54.13 H new ATOM 0 HA PHE A 3 -15.226 -4.118 3.890 1.00 1.40 H new ATOM 0 HB2 PHE A 3 -13.399 -5.439 5.908 1.00 14.21 H new ATOM 0 HB3 PHE A 3 -14.686 -4.376 6.440 1.00 14.21 H new ATOM 0 HD1 PHE A 3 -13.899 -7.691 5.917 1.00 71.34 H new ATOM 0 HD2 PHE A 3 -17.033 -4.917 5.122 1.00 35.14 H new ATOM 0 HE1 PHE A 3 -15.498 -9.549 5.748 1.00 73.45 H new ATOM 0 HE2 PHE A 3 -18.635 -6.771 4.958 1.00 64.13 H new ATOM 0 HZ PHE A 3 -17.870 -9.091 5.266 1.00 4.10 H new ATOM 52 N LYS A 4 -14.553 -1.964 5.144 1.00 74.43 N ATOM 53 CA LYS A 4 -14.153 -0.604 5.484 1.00 2.32 C ATOM 54 C LYS A 4 -14.475 -0.291 6.942 1.00 40.12 C ATOM 55 O LYS A 4 -15.360 -0.904 7.537 1.00 54.21 O ATOM 56 CB LYS A 4 -14.856 0.401 4.568 1.00 53.10 C ATOM 57 CG LYS A 4 -16.279 0.721 4.994 1.00 22.15 C ATOM 58 CD LYS A 4 -16.926 1.730 4.062 1.00 32.13 C ATOM 59 CE LYS A 4 -17.535 1.054 2.843 1.00 32.40 C ATOM 60 NZ LYS A 4 -16.564 0.962 1.718 1.00 0.13 N1+ ATOM 0 H LYS A 4 -15.538 -2.169 5.315 1.00 74.43 H new ATOM 0 HA LYS A 4 -13.075 -0.523 5.342 1.00 2.32 H new ATOM 0 HB2 LYS A 4 -14.277 1.324 4.543 1.00 53.10 H new ATOM 0 HB3 LYS A 4 -14.870 0.006 3.552 1.00 53.10 H new ATOM 0 HG2 LYS A 4 -16.870 -0.195 5.007 1.00 22.15 H new ATOM 0 HG3 LYS A 4 -16.276 1.113 6.011 1.00 22.15 H new ATOM 0 HD2 LYS A 4 -17.700 2.279 4.599 1.00 32.13 H new ATOM 0 HD3 LYS A 4 -16.182 2.459 3.741 1.00 32.13 H new ATOM 0 HE2 LYS A 4 -17.874 0.054 3.113 1.00 32.40 H new ATOM 0 HE3 LYS A 4 -18.414 1.612 2.520 1.00 32.40 H new ATOM 0 HZ1 LYS A 4 -16.915 1.515 0.910 1.00 0.13 H new ATOM 0 HZ2 LYS A 4 -15.644 1.339 2.022 1.00 0.13 H new ATOM 0 HZ3 LYS A 4 -16.454 -0.033 1.435 1.00 0.13 H new ATOM 74 N ALA A 5 -13.752 0.669 7.509 1.00 1.31 N ATOM 75 CA ALA A 5 -13.964 1.066 8.896 1.00 20.13 C ATOM 76 C ALA A 5 -13.828 2.576 9.062 1.00 72.10 C ATOM 77 O ALA A 5 -12.783 3.151 8.758 1.00 44.43 O ATOM 78 CB ALA A 5 -12.984 0.342 9.807 1.00 44.41 C ATOM 0 H ALA A 5 -13.015 1.186 7.030 1.00 1.31 H new ATOM 0 HA ALA A 5 -14.979 0.787 9.177 1.00 20.13 H new ATOM 0 HB1 ALA A 5 -13.153 0.648 10.840 1.00 44.41 H new ATOM 0 HB2 ALA A 5 -13.132 -0.734 9.718 1.00 44.41 H new ATOM 0 HB3 ALA A 5 -11.964 0.593 9.517 1.00 44.41 H new ATOM 84 N ILE A 6 -14.890 3.211 9.545 1.00 24.33 N ATOM 85 CA ILE A 6 -14.888 4.654 9.751 1.00 34.43 C ATOM 86 C ILE A 6 -14.550 5.002 11.197 1.00 71.15 C ATOM 87 O ILE A 6 -15.006 4.340 12.128 1.00 60.22 O ATOM 88 CB ILE A 6 -16.250 5.276 9.390 1.00 15.43 C ATOM 89 CG1 ILE A 6 -16.468 5.237 7.876 1.00 2.31 C ATOM 90 CG2 ILE A 6 -16.333 6.705 9.906 1.00 3.22 C ATOM 91 CD1 ILE A 6 -16.898 3.881 7.362 1.00 51.13 C ATOM 0 H ILE A 6 -15.763 2.749 9.801 1.00 24.33 H new ATOM 0 HA ILE A 6 -14.124 5.066 9.092 1.00 34.43 H new ATOM 0 HB ILE A 6 -17.037 4.692 9.867 1.00 15.43 H new ATOM 0 HG12 ILE A 6 -17.224 5.975 7.607 1.00 2.31 H new ATOM 0 HG13 ILE A 6 -15.544 5.530 7.376 1.00 2.31 H new ATOM 0 HG21 ILE A 6 -17.301 7.131 9.643 1.00 3.22 H new ATOM 0 HG22 ILE A 6 -16.218 6.708 10.990 1.00 3.22 H new ATOM 0 HG23 ILE A 6 -15.540 7.301 9.455 1.00 3.22 H new ATOM 0 HD11 ILE A 6 -17.034 3.928 6.282 1.00 51.13 H new ATOM 0 HD12 ILE A 6 -16.133 3.142 7.600 1.00 51.13 H new ATOM 0 HD13 ILE A 6 -17.838 3.594 7.834 1.00 51.13 H new ATOM 103 N ILE A 7 -13.748 6.047 11.376 1.00 50.01 N ATOM 104 CA ILE A 7 -13.351 6.485 12.708 1.00 1.52 C ATOM 105 C ILE A 7 -13.601 7.978 12.893 1.00 63.33 C ATOM 106 O ILE A 7 -13.232 8.789 12.045 1.00 42.53 O ATOM 107 CB ILE A 7 -11.865 6.188 12.979 1.00 44.14 C ATOM 108 CG1 ILE A 7 -11.102 6.044 11.660 1.00 11.24 C ATOM 109 CG2 ILE A 7 -11.722 4.928 13.820 1.00 33.25 C ATOM 110 CD1 ILE A 7 -9.610 6.248 11.800 1.00 73.35 C ATOM 0 H ILE A 7 -13.361 6.605 10.615 1.00 50.01 H new ATOM 0 HA ILE A 7 -13.960 5.926 13.418 1.00 1.52 H new ATOM 0 HB ILE A 7 -11.438 7.023 13.534 1.00 44.14 H new ATOM 0 HG12 ILE A 7 -11.288 5.052 11.249 1.00 11.24 H new ATOM 0 HG13 ILE A 7 -11.493 6.765 10.943 1.00 11.24 H new ATOM 0 HG21 ILE A 7 -10.666 4.731 14.003 1.00 33.25 H new ATOM 0 HG22 ILE A 7 -12.236 5.065 14.771 1.00 33.25 H new ATOM 0 HG23 ILE A 7 -12.162 4.084 13.289 1.00 33.25 H new ATOM 0 HD11 ILE A 7 -9.134 6.131 10.826 1.00 73.35 H new ATOM 0 HD12 ILE A 7 -9.414 7.250 12.182 1.00 73.35 H new ATOM 0 HD13 ILE A 7 -9.205 5.510 12.493 1.00 73.35 H new ATOM 122 N ASN A 8 -14.230 8.334 14.009 1.00 53.54 N ATOM 123 CA ASN A 8 -14.528 9.730 14.306 1.00 30.01 C ATOM 124 C ASN A 8 -14.573 9.968 15.812 1.00 23.03 C ATOM 125 O ASN A 8 -15.417 9.411 16.514 1.00 71.10 O ATOM 126 CB ASN A 8 -15.862 10.134 13.674 1.00 42.13 C ATOM 127 CG ASN A 8 -15.680 10.870 12.361 1.00 20.43 C ATOM 128 OD1 ASN A 8 -15.648 10.258 11.293 1.00 31.30 O ATOM 129 ND2 ASN A 8 -15.559 12.190 12.434 1.00 21.14 N ATOM 0 H ASN A 8 -14.543 7.675 14.722 1.00 53.54 H new ATOM 0 HA ASN A 8 -13.733 10.344 13.883 1.00 30.01 H new ATOM 0 HB2 ASN A 8 -16.467 9.243 13.507 1.00 42.13 H new ATOM 0 HB3 ASN A 8 -16.413 10.767 14.369 1.00 42.13 H new ATOM 0 HD21 ASN A 8 -15.434 12.738 11.583 1.00 21.14 H new ATOM 0 HD22 ASN A 8 -15.591 12.656 13.341 1.00 21.14 H new ATOM 136 N GLY A 9 -13.660 10.800 16.303 1.00 44.13 N ATOM 137 CA GLY A 9 -13.613 11.097 17.722 1.00 24.53 C ATOM 138 C GLY A 9 -14.177 12.466 18.047 1.00 72.14 C ATOM 139 O GLY A 9 -14.887 13.062 17.236 1.00 32.05 O ATOM 0 H GLY A 9 -12.952 11.274 15.743 1.00 44.13 H new ATOM 0 HA2 GLY A 9 -14.173 10.338 18.268 1.00 24.53 H new ATOM 0 HA3 GLY A 9 -12.581 11.041 18.068 1.00 24.53 H new ATOM 143 N LYS A 10 -13.863 12.967 19.237 1.00 72.13 N ATOM 144 CA LYS A 10 -14.344 14.274 19.668 1.00 72.05 C ATOM 145 C LYS A 10 -13.953 15.355 18.666 1.00 63.11 C ATOM 146 O LYS A 10 -14.801 16.112 18.190 1.00 65.33 O ATOM 147 CB LYS A 10 -13.780 14.617 21.049 1.00 32.44 C ATOM 148 CG LYS A 10 -14.642 15.592 21.833 1.00 32.32 C ATOM 149 CD LYS A 10 -13.959 16.033 23.116 1.00 62.24 C ATOM 150 CE LYS A 10 -14.905 16.820 24.010 1.00 15.44 C ATOM 151 NZ LYS A 10 -15.309 18.112 23.389 1.00 31.41 N1+ ATOM 0 H LYS A 10 -13.277 12.487 19.920 1.00 72.13 H new ATOM 0 HA LYS A 10 -15.432 14.232 19.726 1.00 72.05 H new ATOM 0 HB2 LYS A 10 -13.669 13.698 21.625 1.00 32.44 H new ATOM 0 HB3 LYS A 10 -12.783 15.041 20.930 1.00 32.44 H new ATOM 0 HG2 LYS A 10 -14.859 16.465 21.217 1.00 32.32 H new ATOM 0 HG3 LYS A 10 -15.598 15.124 22.071 1.00 32.32 H new ATOM 0 HD2 LYS A 10 -13.592 15.158 23.653 1.00 62.24 H new ATOM 0 HD3 LYS A 10 -13.091 16.646 22.875 1.00 62.24 H new ATOM 0 HE2 LYS A 10 -15.793 16.222 24.215 1.00 15.44 H new ATOM 0 HE3 LYS A 10 -14.423 17.013 24.968 1.00 15.44 H new ATOM 0 HZ1 LYS A 10 -15.926 18.634 24.043 1.00 31.41 H new ATOM 0 HZ2 LYS A 10 -14.462 18.679 23.186 1.00 31.41 H new ATOM 0 HZ3 LYS A 10 -15.822 17.926 22.503 1.00 31.41 H new ATOM 165 N THR A 11 -12.664 15.423 18.347 1.00 52.24 N ATOM 166 CA THR A 11 -12.162 16.411 17.400 1.00 53.11 C ATOM 167 C THR A 11 -11.100 15.808 16.488 1.00 63.12 C ATOM 168 O THR A 11 -10.221 16.513 15.991 1.00 32.44 O ATOM 169 CB THR A 11 -11.566 17.631 18.126 1.00 23.21 C ATOM 170 OG1 THR A 11 -12.288 17.883 19.337 1.00 41.44 O ATOM 171 CG2 THR A 11 -11.611 18.865 17.237 1.00 21.24 C ATOM 0 H THR A 11 -11.949 14.805 18.731 1.00 52.24 H new ATOM 0 HA THR A 11 -13.012 16.734 16.799 1.00 53.11 H new ATOM 0 HB THR A 11 -10.525 17.411 18.364 1.00 23.21 H new ATOM 0 HG1 THR A 11 -11.901 18.660 19.793 1.00 41.44 H new ATOM 0 HG21 THR A 11 -11.185 19.714 17.771 1.00 21.24 H new ATOM 0 HG22 THR A 11 -11.035 18.681 16.330 1.00 21.24 H new ATOM 0 HG23 THR A 11 -12.645 19.085 16.972 1.00 21.24 H new ATOM 179 N LEU A 12 -11.187 14.500 16.270 1.00 13.13 N ATOM 180 CA LEU A 12 -10.234 13.802 15.415 1.00 70.51 C ATOM 181 C LEU A 12 -10.943 13.128 14.245 1.00 2.31 C ATOM 182 O LEU A 12 -11.923 12.407 14.431 1.00 72.25 O ATOM 183 CB LEU A 12 -9.460 12.760 16.225 1.00 31.31 C ATOM 184 CG LEU A 12 -10.296 11.869 17.145 1.00 44.23 C ATOM 185 CD1 LEU A 12 -9.640 10.506 17.308 1.00 31.23 C ATOM 186 CD2 LEU A 12 -10.492 12.534 18.499 1.00 45.32 C ATOM 0 H LEU A 12 -11.908 13.902 16.674 1.00 13.13 H new ATOM 0 HA LEU A 12 -9.535 14.537 15.017 1.00 70.51 H new ATOM 0 HB2 LEU A 12 -8.915 12.121 15.531 1.00 31.31 H new ATOM 0 HB3 LEU A 12 -8.717 13.279 16.831 1.00 31.31 H new ATOM 0 HG LEU A 12 -11.275 11.726 16.688 1.00 44.23 H new ATOM 0 HD11 LEU A 12 -10.249 9.886 17.966 1.00 31.23 H new ATOM 0 HD12 LEU A 12 -9.553 10.025 16.334 1.00 31.23 H new ATOM 0 HD13 LEU A 12 -8.648 10.629 17.742 1.00 31.23 H new ATOM 0 HD21 LEU A 12 -11.089 11.885 19.140 1.00 45.32 H new ATOM 0 HD22 LEU A 12 -9.521 12.708 18.963 1.00 45.32 H new ATOM 0 HD23 LEU A 12 -11.007 13.486 18.366 1.00 45.32 H new ATOM 198 N LYS A 13 -10.440 13.367 13.038 1.00 52.41 N ATOM 199 CA LYS A 13 -11.022 12.781 11.837 1.00 33.25 C ATOM 200 C LYS A 13 -10.569 11.335 11.662 1.00 62.21 C ATOM 201 O LYS A 13 -9.668 10.868 12.358 1.00 61.54 O ATOM 202 CB LYS A 13 -10.633 13.601 10.605 1.00 15.33 C ATOM 203 CG LYS A 13 -11.614 14.715 10.281 1.00 21.25 C ATOM 204 CD LYS A 13 -11.645 15.767 11.378 1.00 30.31 C ATOM 205 CE LYS A 13 -12.724 16.807 11.122 1.00 3.24 C ATOM 206 NZ LYS A 13 -12.222 17.933 10.285 1.00 44.42 N1+ ATOM 0 H LYS A 13 -9.630 13.963 12.866 1.00 52.41 H new ATOM 0 HA LYS A 13 -12.106 12.792 11.946 1.00 33.25 H new ATOM 0 HB2 LYS A 13 -9.645 14.033 10.764 1.00 15.33 H new ATOM 0 HB3 LYS A 13 -10.555 12.935 9.745 1.00 15.33 H new ATOM 0 HG2 LYS A 13 -11.337 15.182 9.336 1.00 21.25 H new ATOM 0 HG3 LYS A 13 -12.612 14.296 10.149 1.00 21.25 H new ATOM 0 HD2 LYS A 13 -11.823 15.286 12.340 1.00 30.31 H new ATOM 0 HD3 LYS A 13 -10.673 16.257 11.441 1.00 30.31 H new ATOM 0 HE2 LYS A 13 -13.572 16.336 10.626 1.00 3.24 H new ATOM 0 HE3 LYS A 13 -13.087 17.196 12.074 1.00 3.24 H new ATOM 0 HZ1 LYS A 13 -12.987 18.621 10.133 1.00 44.42 H new ATOM 0 HZ2 LYS A 13 -11.429 18.399 10.770 1.00 44.42 H new ATOM 0 HZ3 LYS A 13 -11.899 17.566 9.367 1.00 44.42 H new ATOM 220 N GLY A 14 -11.198 10.631 10.725 1.00 52.12 N ATOM 221 CA GLY A 14 -10.844 9.246 10.475 1.00 23.22 C ATOM 222 C GLY A 14 -11.620 8.650 9.317 1.00 2.14 C ATOM 223 O GLY A 14 -12.821 8.879 9.184 1.00 65.40 O ATOM 0 H GLY A 14 -11.946 10.995 10.135 1.00 52.12 H new ATOM 0 HA2 GLY A 14 -9.776 9.179 10.266 1.00 23.22 H new ATOM 0 HA3 GLY A 14 -11.030 8.658 11.374 1.00 23.22 H new ATOM 227 N GLU A 15 -10.931 7.883 8.478 1.00 14.50 N ATOM 228 CA GLU A 15 -11.563 7.255 7.324 1.00 63.23 C ATOM 229 C GLU A 15 -10.565 6.391 6.560 1.00 22.40 C ATOM 230 O GLU A 15 -9.584 6.893 6.009 1.00 63.53 O ATOM 231 CB GLU A 15 -12.151 8.318 6.394 1.00 32.43 C ATOM 232 CG GLU A 15 -11.208 9.479 6.124 1.00 62.44 C ATOM 233 CD GLU A 15 -11.824 10.533 5.225 1.00 41.31 C ATOM 234 OE1 GLU A 15 -12.222 10.188 4.093 1.00 71.35 O ATOM 235 OE2 GLU A 15 -11.908 11.703 5.653 1.00 20.14 O1- ATOM 0 H GLU A 15 -9.936 7.682 8.576 1.00 14.50 H new ATOM 0 HA GLU A 15 -12.368 6.616 7.687 1.00 63.23 H new ATOM 0 HB2 GLU A 15 -12.420 7.851 5.446 1.00 32.43 H new ATOM 0 HB3 GLU A 15 -13.072 8.703 6.832 1.00 32.43 H new ATOM 0 HG2 GLU A 15 -10.921 9.937 7.071 1.00 62.44 H new ATOM 0 HG3 GLU A 15 -10.295 9.101 5.663 1.00 62.44 H new ATOM 242 N THR A 16 -10.820 5.086 6.530 1.00 22.52 N ATOM 243 CA THR A 16 -9.944 4.151 5.835 1.00 32.40 C ATOM 244 C THR A 16 -10.622 2.799 5.646 1.00 52.24 C ATOM 245 O THR A 16 -11.643 2.511 6.272 1.00 23.52 O ATOM 246 CB THR A 16 -8.622 3.948 6.599 1.00 13.15 C ATOM 247 OG1 THR A 16 -7.733 3.131 5.829 1.00 11.32 O ATOM 248 CG2 THR A 16 -8.872 3.298 7.951 1.00 11.44 C ATOM 0 H THR A 16 -11.627 4.653 6.979 1.00 22.52 H new ATOM 0 HA THR A 16 -9.728 4.585 4.859 1.00 32.40 H new ATOM 0 HB THR A 16 -8.168 4.926 6.762 1.00 13.15 H new ATOM 0 HG1 THR A 16 -6.894 3.008 6.320 1.00 11.32 H new ATOM 0 HG21 THR A 16 -7.924 3.165 8.472 1.00 11.44 H new ATOM 0 HG22 THR A 16 -9.526 3.935 8.546 1.00 11.44 H new ATOM 0 HG23 THR A 16 -9.346 2.327 7.806 1.00 11.44 H new ATOM 256 N THR A 17 -10.049 1.971 4.779 1.00 11.23 N ATOM 257 CA THR A 17 -10.598 0.649 4.507 1.00 14.12 C ATOM 258 C THR A 17 -9.508 -0.417 4.538 1.00 70.32 C ATOM 259 O THR A 17 -8.320 -0.108 4.441 1.00 33.44 O ATOM 260 CB THR A 17 -11.305 0.604 3.139 1.00 71.03 C ATOM 261 OG1 THR A 17 -10.335 0.621 2.086 1.00 44.12 O ATOM 262 CG2 THR A 17 -12.253 1.784 2.982 1.00 3.43 C ATOM 0 H THR A 17 -9.204 2.193 4.253 1.00 11.23 H new ATOM 0 HA THR A 17 -11.326 0.443 5.291 1.00 14.12 H new ATOM 0 HB THR A 17 -11.884 -0.318 3.083 1.00 71.03 H new ATOM 0 HG1 THR A 17 -10.792 0.590 1.220 1.00 44.12 H new ATOM 0 HG21 THR A 17 -12.741 1.732 2.009 1.00 3.43 H new ATOM 0 HG22 THR A 17 -13.007 1.752 3.768 1.00 3.43 H new ATOM 0 HG23 THR A 17 -11.691 2.715 3.056 1.00 3.43 H new ATOM 270 N THR A 18 -9.919 -1.674 4.672 1.00 13.41 N ATOM 271 CA THR A 18 -8.977 -2.785 4.716 1.00 41.41 C ATOM 272 C THR A 18 -9.705 -4.124 4.678 1.00 32.04 C ATOM 273 O THR A 18 -10.748 -4.291 5.308 1.00 23.54 O ATOM 274 CB THR A 18 -8.097 -2.727 5.979 1.00 61.12 C ATOM 275 OG1 THR A 18 -7.047 -3.696 5.889 1.00 4.23 O ATOM 276 CG2 THR A 18 -8.927 -2.984 7.228 1.00 2.15 C ATOM 0 H THR A 18 -10.898 -1.948 4.752 1.00 13.41 H new ATOM 0 HA THR A 18 -8.341 -2.695 3.836 1.00 41.41 H new ATOM 0 HB THR A 18 -7.664 -1.729 6.049 1.00 61.12 H new ATOM 0 HG1 THR A 18 -6.491 -3.652 6.695 1.00 4.23 H new ATOM 0 HG21 THR A 18 -8.285 -2.938 8.107 1.00 2.15 H new ATOM 0 HG22 THR A 18 -9.707 -2.227 7.309 1.00 2.15 H new ATOM 0 HG23 THR A 18 -9.385 -3.971 7.164 1.00 2.15 H new ATOM 284 N GLU A 19 -9.146 -5.076 3.936 1.00 1.30 N ATOM 285 CA GLU A 19 -9.744 -6.400 3.818 1.00 15.24 C ATOM 286 C GLU A 19 -9.595 -7.183 5.119 1.00 21.24 C ATOM 287 O GLU A 19 -8.602 -7.040 5.832 1.00 40.14 O ATOM 288 CB GLU A 19 -9.098 -7.175 2.667 1.00 74.51 C ATOM 289 CG GLU A 19 -9.071 -6.407 1.356 1.00 54.53 C ATOM 290 CD GLU A 19 -7.787 -5.623 1.165 1.00 32.41 C ATOM 291 OE1 GLU A 19 -7.598 -5.054 0.070 1.00 43.23 O ATOM 292 OE2 GLU A 19 -6.972 -5.579 2.110 1.00 72.43 O1- ATOM 0 H GLU A 19 -8.281 -4.954 3.409 1.00 1.30 H new ATOM 0 HA GLU A 19 -10.806 -6.273 3.610 1.00 15.24 H new ATOM 0 HB2 GLU A 19 -8.078 -7.439 2.945 1.00 74.51 H new ATOM 0 HB3 GLU A 19 -9.640 -8.109 2.520 1.00 74.51 H new ATOM 0 HG2 GLU A 19 -9.193 -7.105 0.528 1.00 54.53 H new ATOM 0 HG3 GLU A 19 -9.919 -5.722 1.323 1.00 54.53 H new ATOM 299 N ALA A 20 -10.589 -8.011 5.423 1.00 5.32 N ATOM 300 CA ALA A 20 -10.569 -8.817 6.637 1.00 41.31 C ATOM 301 C ALA A 20 -11.144 -10.206 6.383 1.00 71.33 C ATOM 302 O ALA A 20 -12.221 -10.347 5.802 1.00 30.03 O ATOM 303 CB ALA A 20 -11.340 -8.119 7.747 1.00 53.42 C ATOM 0 H ALA A 20 -11.419 -8.141 4.844 1.00 5.32 H new ATOM 0 HA ALA A 20 -9.531 -8.934 6.949 1.00 41.31 H new ATOM 0 HB1 ALA A 20 -11.317 -8.733 8.648 1.00 53.42 H new ATOM 0 HB2 ALA A 20 -10.883 -7.152 7.955 1.00 53.42 H new ATOM 0 HB3 ALA A 20 -12.374 -7.972 7.435 1.00 53.42 H new ATOM 309 N VAL A 21 -10.420 -11.231 6.821 1.00 31.14 N ATOM 310 CA VAL A 21 -10.858 -12.610 6.641 1.00 60.33 C ATOM 311 C VAL A 21 -12.106 -12.901 7.467 1.00 54.12 C ATOM 312 O VAL A 21 -13.057 -13.513 6.979 1.00 12.20 O ATOM 313 CB VAL A 21 -9.752 -13.607 7.034 1.00 14.21 C ATOM 314 CG1 VAL A 21 -10.241 -15.038 6.873 1.00 72.30 C ATOM 315 CG2 VAL A 21 -8.499 -13.366 6.205 1.00 75.05 C ATOM 0 H VAL A 21 -9.527 -11.132 7.303 1.00 31.14 H new ATOM 0 HA VAL A 21 -11.088 -12.734 5.583 1.00 60.33 H new ATOM 0 HB VAL A 21 -9.502 -13.450 8.083 1.00 14.21 H new ATOM 0 HG11 VAL A 21 -9.446 -15.728 7.155 1.00 72.30 H new ATOM 0 HG12 VAL A 21 -11.107 -15.201 7.514 1.00 72.30 H new ATOM 0 HG13 VAL A 21 -10.521 -15.212 5.834 1.00 72.30 H new ATOM 0 HG21 VAL A 21 -7.728 -14.079 6.496 1.00 75.05 H new ATOM 0 HG22 VAL A 21 -8.732 -13.494 5.148 1.00 75.05 H new ATOM 0 HG23 VAL A 21 -8.139 -12.352 6.377 1.00 75.05 H new ATOM 325 N ASP A 22 -12.097 -12.459 8.720 1.00 21.41 N ATOM 326 CA ASP A 22 -13.229 -12.671 9.614 1.00 53.34 C ATOM 327 C ASP A 22 -13.441 -11.461 10.518 1.00 72.14 C ATOM 328 O ASP A 22 -12.730 -10.462 10.412 1.00 22.13 O ATOM 329 CB ASP A 22 -13.009 -13.925 10.462 1.00 33.12 C ATOM 330 CG ASP A 22 -12.918 -15.184 9.622 1.00 22.14 C ATOM 331 OD1 ASP A 22 -11.967 -15.966 9.827 1.00 55.43 O ATOM 332 OD2 ASP A 22 -13.800 -15.386 8.761 1.00 23.42 O1- ATOM 0 H ASP A 22 -11.318 -11.952 9.139 1.00 21.41 H new ATOM 0 HA ASP A 22 -14.122 -12.807 9.004 1.00 53.34 H new ATOM 0 HB2 ASP A 22 -12.093 -13.812 11.042 1.00 33.12 H new ATOM 0 HB3 ASP A 22 -13.827 -14.026 11.175 1.00 33.12 H new ATOM 337 N ALA A 23 -14.425 -11.558 11.407 1.00 70.44 N ATOM 338 CA ALA A 23 -14.730 -10.472 12.330 1.00 33.23 C ATOM 339 C ALA A 23 -13.581 -10.241 13.305 1.00 61.22 C ATOM 340 O ALA A 23 -13.454 -9.164 13.887 1.00 2.11 O ATOM 341 CB ALA A 23 -16.016 -10.768 13.087 1.00 15.02 C ATOM 0 H ALA A 23 -15.024 -12.377 11.507 1.00 70.44 H new ATOM 0 HA ALA A 23 -14.866 -9.561 11.747 1.00 33.23 H new ATOM 0 HB1 ALA A 23 -16.231 -9.949 13.773 1.00 15.02 H new ATOM 0 HB2 ALA A 23 -16.838 -10.875 12.380 1.00 15.02 H new ATOM 0 HB3 ALA A 23 -15.901 -11.693 13.652 1.00 15.02 H new ATOM 347 N ALA A 24 -12.745 -11.260 13.480 1.00 11.33 N ATOM 348 CA ALA A 24 -11.606 -11.167 14.384 1.00 2.34 C ATOM 349 C ALA A 24 -10.394 -10.567 13.680 1.00 25.32 C ATOM 350 O ALA A 24 -9.620 -9.820 14.280 1.00 1.02 O ATOM 351 CB ALA A 24 -11.266 -12.539 14.948 1.00 14.44 C ATOM 0 H ALA A 24 -12.836 -12.159 13.007 1.00 11.33 H new ATOM 0 HA ALA A 24 -11.880 -10.506 15.206 1.00 2.34 H new ATOM 0 HB1 ALA A 24 -10.413 -12.454 15.622 1.00 14.44 H new ATOM 0 HB2 ALA A 24 -12.124 -12.930 15.496 1.00 14.44 H new ATOM 0 HB3 ALA A 24 -11.017 -13.217 14.131 1.00 14.44 H new ATOM 357 N THR A 25 -10.232 -10.900 12.403 1.00 32.31 N ATOM 358 CA THR A 25 -9.113 -10.396 11.618 1.00 43.24 C ATOM 359 C THR A 25 -8.995 -8.881 11.738 1.00 13.41 C ATOM 360 O THR A 25 -7.906 -8.349 11.953 1.00 73.23 O ATOM 361 CB THR A 25 -9.256 -10.771 10.131 1.00 31.24 C ATOM 362 OG1 THR A 25 -9.258 -12.195 9.983 1.00 53.14 O ATOM 363 CG2 THR A 25 -8.123 -10.173 9.310 1.00 62.42 C ATOM 0 H THR A 25 -10.862 -11.517 11.891 1.00 32.31 H new ATOM 0 HA THR A 25 -8.212 -10.861 12.018 1.00 43.24 H new ATOM 0 HB THR A 25 -10.200 -10.366 9.767 1.00 31.24 H new ATOM 0 HG1 THR A 25 -8.384 -12.491 9.654 1.00 53.14 H new ATOM 0 HG21 THR A 25 -8.246 -10.452 8.263 1.00 62.42 H new ATOM 0 HG22 THR A 25 -8.142 -9.087 9.401 1.00 62.42 H new ATOM 0 HG23 THR A 25 -7.169 -10.551 9.677 1.00 62.42 H new ATOM 371 N ALA A 26 -10.122 -8.191 11.600 1.00 63.14 N ATOM 372 CA ALA A 26 -10.145 -6.737 11.697 1.00 13.33 C ATOM 373 C ALA A 26 -9.882 -6.277 13.127 1.00 72.14 C ATOM 374 O ALA A 26 -9.361 -5.186 13.352 1.00 44.40 O ATOM 375 CB ALA A 26 -11.478 -6.195 11.203 1.00 71.03 C ATOM 0 H ALA A 26 -11.032 -8.616 11.421 1.00 63.14 H new ATOM 0 HA ALA A 26 -9.349 -6.344 11.065 1.00 13.33 H new ATOM 0 HB1 ALA A 26 -11.480 -5.108 11.282 1.00 71.03 H new ATOM 0 HB2 ALA A 26 -11.625 -6.484 10.162 1.00 71.03 H new ATOM 0 HB3 ALA A 26 -12.285 -6.604 11.811 1.00 71.03 H new ATOM 381 N GLU A 27 -10.247 -7.118 14.090 1.00 12.13 N ATOM 382 CA GLU A 27 -10.052 -6.795 15.499 1.00 20.51 C ATOM 383 C GLU A 27 -8.590 -6.972 15.900 1.00 41.13 C ATOM 384 O GLU A 27 -8.055 -6.200 16.696 1.00 13.20 O ATOM 385 CB GLU A 27 -10.943 -7.679 16.375 1.00 71.14 C ATOM 386 CG GLU A 27 -10.522 -7.709 17.835 1.00 52.10 C ATOM 387 CD GLU A 27 -11.683 -7.979 18.771 1.00 61.20 C ATOM 388 OE1 GLU A 27 -12.772 -7.411 18.544 1.00 65.13 O ATOM 389 OE2 GLU A 27 -11.504 -8.757 19.731 1.00 64.23 O1- ATOM 0 H GLU A 27 -10.679 -8.027 13.921 1.00 12.13 H new ATOM 0 HA GLU A 27 -10.328 -5.751 15.648 1.00 20.51 H new ATOM 0 HB2 GLU A 27 -11.971 -7.323 16.309 1.00 71.14 H new ATOM 0 HB3 GLU A 27 -10.932 -8.695 15.981 1.00 71.14 H new ATOM 0 HG2 GLU A 27 -9.762 -8.477 17.974 1.00 52.10 H new ATOM 0 HG3 GLU A 27 -10.063 -6.755 18.097 1.00 52.10 H new ATOM 396 N LYS A 28 -7.949 -7.994 15.343 1.00 13.41 N ATOM 397 CA LYS A 28 -6.550 -8.274 15.640 1.00 75.42 C ATOM 398 C LYS A 28 -5.646 -7.180 15.081 1.00 11.53 C ATOM 399 O LYS A 28 -4.589 -6.887 15.641 1.00 51.34 O ATOM 400 CB LYS A 28 -6.145 -9.631 15.059 1.00 40.34 C ATOM 401 CG LYS A 28 -6.856 -10.806 15.706 1.00 71.24 C ATOM 402 CD LYS A 28 -6.539 -10.902 17.189 1.00 62.53 C ATOM 403 CE LYS A 28 -7.150 -12.149 17.810 1.00 52.04 C ATOM 404 NZ LYS A 28 -6.416 -13.382 17.415 1.00 2.51 N1+ ATOM 0 H LYS A 28 -8.377 -8.643 14.683 1.00 13.41 H new ATOM 0 HA LYS A 28 -6.433 -8.300 16.723 1.00 75.42 H new ATOM 0 HB2 LYS A 28 -6.353 -9.635 13.989 1.00 40.34 H new ATOM 0 HB3 LYS A 28 -5.069 -9.760 15.175 1.00 40.34 H new ATOM 0 HG2 LYS A 28 -7.932 -10.701 15.569 1.00 71.24 H new ATOM 0 HG3 LYS A 28 -6.560 -11.730 15.209 1.00 71.24 H new ATOM 0 HD2 LYS A 28 -5.458 -10.916 17.331 1.00 62.53 H new ATOM 0 HD3 LYS A 28 -6.917 -10.017 17.701 1.00 62.53 H new ATOM 0 HE2 LYS A 28 -7.143 -12.055 18.896 1.00 52.04 H new ATOM 0 HE3 LYS A 28 -8.193 -12.233 17.504 1.00 52.04 H new ATOM 0 HZ1 LYS A 28 -6.810 -14.199 17.924 1.00 2.51 H new ATOM 0 HZ2 LYS A 28 -6.515 -13.532 16.391 1.00 2.51 H new ATOM 0 HZ3 LYS A 28 -5.409 -13.278 17.653 1.00 2.51 H new ATOM 418 N VAL A 29 -6.069 -6.577 13.974 1.00 20.31 N ATOM 419 CA VAL A 29 -5.299 -5.513 13.341 1.00 31.12 C ATOM 420 C VAL A 29 -5.607 -4.160 13.973 1.00 21.11 C ATOM 421 O VAL A 29 -4.760 -3.267 14.001 1.00 45.34 O ATOM 422 CB VAL A 29 -5.582 -5.437 11.829 1.00 31.52 C ATOM 423 CG1 VAL A 29 -7.028 -5.037 11.576 1.00 21.12 C ATOM 424 CG2 VAL A 29 -4.626 -4.465 11.156 1.00 22.55 C ATOM 0 H VAL A 29 -6.941 -6.807 13.497 1.00 20.31 H new ATOM 0 HA VAL A 29 -4.246 -5.751 13.494 1.00 31.12 H new ATOM 0 HB VAL A 29 -5.422 -6.425 11.397 1.00 31.52 H new ATOM 0 HG11 VAL A 29 -7.210 -4.988 10.502 1.00 21.12 H new ATOM 0 HG12 VAL A 29 -7.693 -5.775 12.023 1.00 21.12 H new ATOM 0 HG13 VAL A 29 -7.218 -4.060 12.021 1.00 21.12 H new ATOM 0 HG21 VAL A 29 -4.841 -4.424 10.088 1.00 22.55 H new ATOM 0 HG22 VAL A 29 -4.751 -3.473 11.589 1.00 22.55 H new ATOM 0 HG23 VAL A 29 -3.600 -4.800 11.307 1.00 22.55 H new ATOM 434 N PHE A 30 -6.827 -4.015 14.481 1.00 40.52 N ATOM 435 CA PHE A 30 -7.249 -2.770 15.112 1.00 51.54 C ATOM 436 C PHE A 30 -6.622 -2.623 16.496 1.00 75.41 C ATOM 437 O PHE A 30 -6.309 -1.516 16.934 1.00 44.42 O ATOM 438 CB PHE A 30 -8.774 -2.722 15.223 1.00 13.42 C ATOM 439 CG PHE A 30 -9.422 -1.831 14.202 1.00 71.25 C ATOM 440 CD1 PHE A 30 -9.059 -0.498 14.097 1.00 40.22 C ATOM 441 CD2 PHE A 30 -10.393 -2.327 13.347 1.00 12.40 C ATOM 442 CE1 PHE A 30 -9.653 0.324 13.157 1.00 13.41 C ATOM 443 CE2 PHE A 30 -10.989 -1.509 12.406 1.00 65.12 C ATOM 444 CZ PHE A 30 -10.620 -0.182 12.311 1.00 53.43 C ATOM 0 H PHE A 30 -7.540 -4.744 14.468 1.00 40.52 H new ATOM 0 HA PHE A 30 -6.911 -1.942 14.489 1.00 51.54 H new ATOM 0 HB2 PHE A 30 -9.170 -3.732 15.116 1.00 13.42 H new ATOM 0 HB3 PHE A 30 -9.047 -2.377 16.220 1.00 13.42 H new ATOM 0 HD1 PHE A 30 -8.304 -0.097 14.757 1.00 40.22 H new ATOM 0 HD2 PHE A 30 -10.687 -3.364 13.417 1.00 12.40 H new ATOM 0 HE1 PHE A 30 -9.361 1.361 13.085 1.00 13.41 H new ATOM 0 HE2 PHE A 30 -11.744 -1.908 11.745 1.00 65.12 H new ATOM 0 HZ PHE A 30 -11.086 0.459 11.577 1.00 53.43 H new ATOM 454 N LYS A 31 -6.443 -3.748 17.180 1.00 50.12 N ATOM 455 CA LYS A 31 -5.853 -3.747 18.514 1.00 43.21 C ATOM 456 C LYS A 31 -4.541 -2.969 18.528 1.00 22.14 C ATOM 457 O LYS A 31 -4.180 -2.362 19.536 1.00 12.10 O ATOM 458 CB LYS A 31 -5.613 -5.181 18.989 1.00 74.23 C ATOM 459 CG LYS A 31 -4.414 -5.846 18.335 1.00 72.11 C ATOM 460 CD LYS A 31 -3.157 -5.674 19.170 1.00 23.52 C ATOM 461 CE LYS A 31 -2.158 -6.792 18.912 1.00 2.31 C ATOM 462 NZ LYS A 31 -1.181 -6.931 20.027 1.00 3.21 N1+ ATOM 0 H LYS A 31 -6.698 -4.672 16.833 1.00 50.12 H new ATOM 0 HA LYS A 31 -6.552 -3.258 19.193 1.00 43.21 H new ATOM 0 HB2 LYS A 31 -5.471 -5.178 20.070 1.00 74.23 H new ATOM 0 HB3 LYS A 31 -6.503 -5.776 18.786 1.00 74.23 H new ATOM 0 HG2 LYS A 31 -4.617 -6.908 18.196 1.00 72.11 H new ATOM 0 HG3 LYS A 31 -4.255 -5.419 17.345 1.00 72.11 H new ATOM 0 HD2 LYS A 31 -2.696 -4.713 18.942 1.00 23.52 H new ATOM 0 HD3 LYS A 31 -3.421 -5.658 20.227 1.00 23.52 H new ATOM 0 HE2 LYS A 31 -2.692 -7.733 18.778 1.00 2.31 H new ATOM 0 HE3 LYS A 31 -1.623 -6.594 17.983 1.00 2.31 H new ATOM 0 HZ1 LYS A 31 -0.518 -7.703 19.813 1.00 3.21 H new ATOM 0 HZ2 LYS A 31 -0.653 -6.042 20.139 1.00 3.21 H new ATOM 0 HZ3 LYS A 31 -1.689 -7.145 20.909 1.00 3.21 H new ATOM 476 N GLN A 32 -3.833 -2.991 17.403 1.00 74.44 N ATOM 477 CA GLN A 32 -2.561 -2.287 17.287 1.00 71.41 C ATOM 478 C GLN A 32 -2.777 -0.843 16.845 1.00 34.53 C ATOM 479 O GLN A 32 -2.029 0.054 17.235 1.00 74.42 O ATOM 480 CB GLN A 32 -1.645 -3.005 16.295 1.00 63.33 C ATOM 481 CG GLN A 32 -0.197 -2.547 16.362 1.00 50.55 C ATOM 482 CD GLN A 32 0.377 -2.632 17.762 1.00 32.25 C ATOM 483 OE1 GLN A 32 0.571 -1.616 18.429 1.00 41.13 O ATOM 484 NE2 GLN A 32 0.653 -3.849 18.216 1.00 41.40 N ATOM 0 H GLN A 32 -4.118 -3.488 16.559 1.00 74.44 H new ATOM 0 HA GLN A 32 -2.087 -2.281 18.269 1.00 71.41 H new ATOM 0 HB2 GLN A 32 -1.687 -4.077 16.485 1.00 63.33 H new ATOM 0 HB3 GLN A 32 -2.021 -2.845 15.285 1.00 63.33 H new ATOM 0 HG2 GLN A 32 0.405 -3.158 15.689 1.00 50.55 H new ATOM 0 HG3 GLN A 32 -0.128 -1.519 16.007 1.00 50.55 H new ATOM 0 HE21 GLN A 32 0.476 -4.664 17.629 1.00 41.40 H new ATOM 0 HE22 GLN A 32 1.042 -3.968 19.152 1.00 41.40 H new ATOM 493 N TYR A 33 -3.803 -0.626 16.030 1.00 74.02 N ATOM 494 CA TYR A 33 -4.115 0.708 15.533 1.00 35.31 C ATOM 495 C TYR A 33 -4.614 1.607 16.661 1.00 72.35 C ATOM 496 O TYR A 33 -4.129 2.724 16.841 1.00 4.44 O ATOM 497 CB TYR A 33 -5.166 0.630 14.425 1.00 61.32 C ATOM 498 CG TYR A 33 -4.578 0.451 13.044 1.00 42.35 C ATOM 499 CD1 TYR A 33 -3.545 -0.451 12.819 1.00 32.34 C ATOM 500 CD2 TYR A 33 -5.055 1.184 11.964 1.00 31.34 C ATOM 501 CE1 TYR A 33 -3.004 -0.617 11.559 1.00 21.04 C ATOM 502 CE2 TYR A 33 -4.521 1.023 10.700 1.00 31.12 C ATOM 503 CZ TYR A 33 -3.495 0.121 10.502 1.00 64.22 C ATOM 504 OH TYR A 33 -2.960 -0.041 9.245 1.00 14.15 O ATOM 0 H TYR A 33 -4.433 -1.357 15.700 1.00 74.02 H new ATOM 0 HA TYR A 33 -3.200 1.139 15.127 1.00 35.31 H new ATOM 0 HB2 TYR A 33 -5.841 -0.200 14.634 1.00 61.32 H new ATOM 0 HB3 TYR A 33 -5.766 1.540 14.440 1.00 61.32 H new ATOM 0 HD1 TYR A 33 -3.159 -1.032 13.643 1.00 32.34 H new ATOM 0 HD2 TYR A 33 -5.857 1.892 12.115 1.00 31.34 H new ATOM 0 HE1 TYR A 33 -2.200 -1.321 11.402 1.00 21.04 H new ATOM 0 HE2 TYR A 33 -4.904 1.600 9.871 1.00 31.12 H new ATOM 0 HH TYR A 33 -3.420 0.552 8.615 1.00 14.15 H new ATOM 514 N PHE A 34 -5.587 1.110 17.418 1.00 54.12 N ATOM 515 CA PHE A 34 -6.153 1.866 18.528 1.00 70.20 C ATOM 516 C PHE A 34 -5.057 2.345 19.475 1.00 12.23 C ATOM 517 O PHE A 34 -5.138 3.439 20.033 1.00 4.21 O ATOM 518 CB PHE A 34 -7.165 1.010 19.292 1.00 75.32 C ATOM 519 CG PHE A 34 -8.455 1.723 19.583 1.00 40.04 C ATOM 520 CD1 PHE A 34 -9.637 1.315 18.986 1.00 71.45 C ATOM 521 CD2 PHE A 34 -8.485 2.801 20.453 1.00 24.52 C ATOM 522 CE1 PHE A 34 -10.826 1.968 19.252 1.00 2.34 C ATOM 523 CE2 PHE A 34 -9.671 3.458 20.723 1.00 73.32 C ATOM 524 CZ PHE A 34 -10.843 3.041 20.120 1.00 32.30 C ATOM 0 H PHE A 34 -5.999 0.187 17.282 1.00 54.12 H new ATOM 0 HA PHE A 34 -6.662 2.739 18.119 1.00 70.20 H new ATOM 0 HB2 PHE A 34 -7.378 0.111 18.714 1.00 75.32 H new ATOM 0 HB3 PHE A 34 -6.718 0.686 20.232 1.00 75.32 H new ATOM 0 HD1 PHE A 34 -9.629 0.477 18.305 1.00 71.45 H new ATOM 0 HD2 PHE A 34 -7.572 3.132 20.925 1.00 24.52 H new ATOM 0 HE1 PHE A 34 -11.741 1.639 18.781 1.00 2.34 H new ATOM 0 HE2 PHE A 34 -9.682 4.296 21.404 1.00 73.32 H new ATOM 0 HZ PHE A 34 -11.770 3.554 20.328 1.00 32.30 H new ATOM 534 N ASN A 35 -4.033 1.518 19.652 1.00 74.45 N ATOM 535 CA ASN A 35 -2.920 1.855 20.532 1.00 21.43 C ATOM 536 C ASN A 35 -2.274 3.172 20.111 1.00 11.32 C ATOM 537 O ASN A 35 -1.663 3.864 20.926 1.00 50.20 O ATOM 538 CB ASN A 35 -1.877 0.736 20.523 1.00 33.32 C ATOM 539 CG ASN A 35 -0.665 1.068 21.371 1.00 52.43 C ATOM 540 OD1 ASN A 35 -0.793 1.452 22.534 1.00 61.33 O ATOM 541 ND2 ASN A 35 0.521 0.922 20.791 1.00 62.23 N ATOM 0 H ASN A 35 -3.950 0.609 19.197 1.00 74.45 H new ATOM 0 HA ASN A 35 -3.311 1.969 21.543 1.00 21.43 H new ATOM 0 HB2 ASN A 35 -2.332 -0.184 20.889 1.00 33.32 H new ATOM 0 HB3 ASN A 35 -1.559 0.548 19.498 1.00 33.32 H new ATOM 0 HD21 ASN A 35 1.373 1.131 21.312 1.00 62.23 H new ATOM 0 HD22 ASN A 35 0.580 0.601 19.825 1.00 62.23 H new ATOM 548 N ASP A 36 -2.413 3.511 18.835 1.00 62.32 N ATOM 549 CA ASP A 36 -1.844 4.745 18.305 1.00 21.14 C ATOM 550 C ASP A 36 -2.536 5.964 18.906 1.00 22.02 C ATOM 551 O ASP A 36 -1.940 7.034 19.022 1.00 2.42 O ATOM 552 CB ASP A 36 -1.965 4.774 16.781 1.00 61.34 C ATOM 553 CG ASP A 36 -1.315 3.572 16.125 1.00 0.33 C ATOM 554 OD1 ASP A 36 -0.504 2.897 16.793 1.00 64.02 O ATOM 555 OD2 ASP A 36 -1.618 3.305 14.944 1.00 65.12 O1- ATOM 0 H ASP A 36 -2.915 2.949 18.148 1.00 62.32 H new ATOM 0 HA ASP A 36 -0.789 4.777 18.578 1.00 21.14 H new ATOM 0 HB2 ASP A 36 -3.019 4.810 16.504 1.00 61.34 H new ATOM 0 HB3 ASP A 36 -1.504 5.685 16.400 1.00 61.34 H new ATOM 560 N ASN A 37 -3.798 5.794 19.287 1.00 4.40 N ATOM 561 CA ASN A 37 -4.572 6.881 19.875 1.00 42.21 C ATOM 562 C ASN A 37 -4.403 6.911 21.391 1.00 43.41 C ATOM 563 O ASN A 37 -4.637 7.935 22.032 1.00 10.41 O ATOM 564 CB ASN A 37 -6.053 6.732 19.519 1.00 32.10 C ATOM 565 CG ASN A 37 -6.258 6.173 18.124 1.00 30.40 C ATOM 566 OD1 ASN A 37 -6.701 5.037 17.957 1.00 14.11 O ATOM 567 ND2 ASN A 37 -5.936 6.973 17.113 1.00 74.31 N ATOM 0 H ASN A 37 -4.306 4.914 19.199 1.00 4.40 H new ATOM 0 HA ASN A 37 -4.200 7.821 19.467 1.00 42.21 H new ATOM 0 HB2 ASN A 37 -6.534 6.076 20.245 1.00 32.10 H new ATOM 0 HB3 ASN A 37 -6.542 7.703 19.594 1.00 32.10 H new ATOM 0 HD21 ASN A 37 -6.053 6.652 16.152 1.00 74.31 H new ATOM 0 HD22 ASN A 37 -5.572 7.908 17.298 1.00 74.31 H new ATOM 574 N GLY A 38 -3.994 5.780 21.958 1.00 50.50 N ATOM 575 CA GLY A 38 -3.800 5.699 23.394 1.00 45.35 C ATOM 576 C GLY A 38 -5.110 5.697 24.157 1.00 30.52 C ATOM 577 O GLY A 38 -5.139 5.981 25.356 1.00 75.43 O ATOM 0 H GLY A 38 -3.794 4.919 21.449 1.00 50.50 H new ATOM 0 HA2 GLY A 38 -3.243 4.793 23.632 1.00 45.35 H new ATOM 0 HA3 GLY A 38 -3.192 6.542 23.724 1.00 45.35 H new ATOM 581 N LEU A 39 -6.197 5.379 23.463 1.00 25.11 N ATOM 582 CA LEU A 39 -7.517 5.344 24.082 1.00 40.11 C ATOM 583 C LEU A 39 -8.156 3.968 23.924 1.00 75.11 C ATOM 584 O LEU A 39 -7.626 3.103 23.227 1.00 62.22 O ATOM 585 CB LEU A 39 -8.420 6.413 23.465 1.00 53.20 C ATOM 586 CG LEU A 39 -8.396 7.785 24.141 1.00 5.44 C ATOM 587 CD1 LEU A 39 -8.832 7.672 25.593 1.00 62.31 C ATOM 588 CD2 LEU A 39 -7.009 8.402 24.044 1.00 34.32 C ATOM 0 H LEU A 39 -6.190 5.142 22.471 1.00 25.11 H new ATOM 0 HA LEU A 39 -7.398 5.549 25.146 1.00 40.11 H new ATOM 0 HB2 LEU A 39 -8.137 6.540 22.420 1.00 53.20 H new ATOM 0 HB3 LEU A 39 -9.445 6.043 23.475 1.00 53.20 H new ATOM 0 HG LEU A 39 -9.099 8.437 23.623 1.00 5.44 H new ATOM 0 HD11 LEU A 39 -8.809 8.658 26.058 1.00 62.31 H new ATOM 0 HD12 LEU A 39 -9.845 7.273 25.639 1.00 62.31 H new ATOM 0 HD13 LEU A 39 -8.155 7.004 26.125 1.00 62.31 H new ATOM 0 HD21 LEU A 39 -7.010 9.378 24.530 1.00 34.32 H new ATOM 0 HD22 LEU A 39 -6.286 7.752 24.537 1.00 34.32 H new ATOM 0 HD23 LEU A 39 -6.735 8.519 22.995 1.00 34.32 H new ATOM 600 N ASP A 40 -9.299 3.774 24.573 1.00 43.32 N ATOM 601 CA ASP A 40 -10.013 2.505 24.501 1.00 44.34 C ATOM 602 C ASP A 40 -11.461 2.719 24.071 1.00 52.01 C ATOM 603 O ASP A 40 -12.220 3.420 24.739 1.00 74.15 O ATOM 604 CB ASP A 40 -9.970 1.794 25.855 1.00 71.15 C ATOM 605 CG ASP A 40 -10.263 2.731 27.010 1.00 11.14 C ATOM 606 OD1 ASP A 40 -9.343 3.469 27.424 1.00 71.55 O ATOM 607 OD2 ASP A 40 -11.411 2.727 27.500 1.00 2.32 O1- ATOM 0 H ASP A 40 -9.751 4.480 25.155 1.00 43.32 H new ATOM 0 HA ASP A 40 -9.520 1.881 23.755 1.00 44.34 H new ATOM 0 HB2 ASP A 40 -10.695 0.980 25.858 1.00 71.15 H new ATOM 0 HB3 ASP A 40 -8.987 1.345 25.995 1.00 71.15 H new ATOM 612 N GLY A 41 -11.836 2.111 22.950 1.00 70.31 N ATOM 613 CA GLY A 41 -13.191 2.249 22.449 1.00 3.21 C ATOM 614 C GLY A 41 -13.783 0.926 22.005 1.00 41.40 C ATOM 615 O GLY A 41 -13.487 -0.119 22.585 1.00 24.11 O ATOM 0 H GLY A 41 -11.226 1.525 22.380 1.00 70.31 H new ATOM 0 HA2 GLY A 41 -13.820 2.682 23.227 1.00 3.21 H new ATOM 0 HA3 GLY A 41 -13.196 2.945 21.610 1.00 3.21 H new ATOM 619 N GLU A 42 -14.621 0.970 20.974 1.00 65.25 N ATOM 620 CA GLU A 42 -15.257 -0.235 20.455 1.00 61.41 C ATOM 621 C GLU A 42 -15.591 -0.079 18.974 1.00 72.24 C ATOM 622 O GLU A 42 -15.773 1.035 18.482 1.00 50.54 O ATOM 623 CB GLU A 42 -16.528 -0.549 21.246 1.00 41.45 C ATOM 624 CG GLU A 42 -17.555 0.571 21.217 1.00 12.05 C ATOM 625 CD GLU A 42 -17.267 1.652 22.240 1.00 53.55 C ATOM 626 OE1 GLU A 42 -17.278 2.843 21.863 1.00 75.21 O ATOM 627 OE2 GLU A 42 -17.030 1.309 23.417 1.00 40.42 O1- ATOM 0 H GLU A 42 -14.875 1.827 20.482 1.00 65.25 H new ATOM 0 HA GLU A 42 -14.556 -1.062 20.566 1.00 61.41 H new ATOM 0 HB2 GLU A 42 -16.981 -1.456 20.845 1.00 41.45 H new ATOM 0 HB3 GLU A 42 -16.259 -0.758 22.282 1.00 41.45 H new ATOM 0 HG2 GLU A 42 -17.576 1.014 20.221 1.00 12.05 H new ATOM 0 HG3 GLU A 42 -18.546 0.156 21.402 1.00 12.05 H new ATOM 634 N TRP A 43 -15.671 -1.202 18.270 1.00 2.13 N ATOM 635 CA TRP A 43 -15.983 -1.191 16.846 1.00 32.13 C ATOM 636 C TRP A 43 -17.126 -2.150 16.531 1.00 65.54 C ATOM 637 O TRP A 43 -17.146 -3.286 17.006 1.00 34.44 O ATOM 638 CB TRP A 43 -14.746 -1.567 16.028 1.00 2.11 C ATOM 639 CG TRP A 43 -14.402 -3.024 16.109 1.00 72.11 C ATOM 640 CD1 TRP A 43 -13.832 -3.674 17.166 1.00 11.22 C ATOM 641 CD2 TRP A 43 -14.603 -4.010 15.090 1.00 31.04 C ATOM 642 NE1 TRP A 43 -13.667 -5.005 16.866 1.00 34.11 N ATOM 643 CE2 TRP A 43 -14.133 -5.236 15.599 1.00 63.20 C ATOM 644 CE3 TRP A 43 -15.136 -3.976 13.799 1.00 0.43 C ATOM 645 CZ2 TRP A 43 -14.180 -6.415 14.860 1.00 22.25 C ATOM 646 CZ3 TRP A 43 -15.182 -5.147 13.066 1.00 32.11 C ATOM 647 CH2 TRP A 43 -14.707 -6.353 13.598 1.00 52.11 C ATOM 0 H TRP A 43 -15.524 -2.132 18.662 1.00 2.13 H new ATOM 0 HA TRP A 43 -16.295 -0.182 16.577 1.00 32.13 H new ATOM 0 HB2 TRP A 43 -14.913 -1.298 14.985 1.00 2.11 H new ATOM 0 HB3 TRP A 43 -13.896 -0.980 16.377 1.00 2.11 H new ATOM 0 HD1 TRP A 43 -13.552 -3.210 18.100 1.00 11.22 H new ATOM 0 HE1 TRP A 43 -13.263 -5.707 17.486 1.00 34.11 H new ATOM 0 HE3 TRP A 43 -15.506 -3.051 13.381 1.00 0.43 H new ATOM 0 HZ2 TRP A 43 -13.814 -7.346 15.268 1.00 22.25 H new ATOM 0 HZ3 TRP A 43 -15.591 -5.132 12.067 1.00 32.11 H new ATOM 0 HH2 TRP A 43 -14.758 -7.251 13.001 1.00 52.11 H new ATOM 658 N THR A 44 -18.078 -1.686 15.728 1.00 35.22 N ATOM 659 CA THR A 44 -19.225 -2.502 15.351 1.00 12.12 C ATOM 660 C THR A 44 -18.931 -3.318 14.097 1.00 1.10 C ATOM 661 O THR A 44 -17.918 -3.107 13.431 1.00 62.10 O ATOM 662 CB THR A 44 -20.475 -1.635 15.104 1.00 1.54 C ATOM 663 OG1 THR A 44 -20.313 -0.872 13.903 1.00 5.13 O ATOM 664 CG2 THR A 44 -20.723 -0.698 16.277 1.00 1.40 C ATOM 0 H THR A 44 -18.077 -0.749 15.326 1.00 35.22 H new ATOM 0 HA THR A 44 -19.419 -3.178 16.184 1.00 12.12 H new ATOM 0 HB THR A 44 -21.335 -2.297 15.000 1.00 1.54 H new ATOM 0 HG1 THR A 44 -20.751 -1.336 13.159 1.00 5.13 H new ATOM 0 HG21 THR A 44 -21.610 -0.096 16.080 1.00 1.40 H new ATOM 0 HG22 THR A 44 -20.875 -1.283 17.184 1.00 1.40 H new ATOM 0 HG23 THR A 44 -19.862 -0.043 16.408 1.00 1.40 H new ATOM 672 N TYR A 45 -19.824 -4.249 13.780 1.00 71.21 N ATOM 673 CA TYR A 45 -19.659 -5.098 12.606 1.00 50.22 C ATOM 674 C TYR A 45 -20.925 -5.102 11.754 1.00 11.11 C ATOM 675 O TYR A 45 -21.950 -5.659 12.147 1.00 32.41 O ATOM 676 CB TYR A 45 -19.312 -6.526 13.029 1.00 42.23 C ATOM 677 CG TYR A 45 -20.141 -7.034 14.187 1.00 1.03 C ATOM 678 CD1 TYR A 45 -21.282 -7.796 13.968 1.00 2.14 C ATOM 679 CD2 TYR A 45 -19.784 -6.751 15.500 1.00 73.12 C ATOM 680 CE1 TYR A 45 -22.043 -8.262 15.023 1.00 22.15 C ATOM 681 CE2 TYR A 45 -20.539 -7.213 16.560 1.00 63.35 C ATOM 682 CZ TYR A 45 -21.667 -7.968 16.317 1.00 2.03 C ATOM 683 OH TYR A 45 -22.422 -8.429 17.371 1.00 74.15 O ATOM 0 H TYR A 45 -20.669 -4.435 14.320 1.00 71.21 H new ATOM 0 HA TYR A 45 -18.842 -4.694 12.009 1.00 50.22 H new ATOM 0 HB2 TYR A 45 -19.448 -7.191 12.176 1.00 42.23 H new ATOM 0 HB3 TYR A 45 -18.258 -6.569 13.302 1.00 42.23 H new ATOM 0 HD1 TYR A 45 -21.579 -8.028 12.956 1.00 2.14 H new ATOM 0 HD2 TYR A 45 -18.901 -6.160 15.695 1.00 73.12 H new ATOM 0 HE1 TYR A 45 -22.927 -8.853 14.835 1.00 22.15 H new ATOM 0 HE2 TYR A 45 -20.247 -6.984 17.574 1.00 63.35 H new ATOM 0 HH TYR A 45 -22.020 -8.135 18.215 1.00 74.15 H new ATOM 693 N ASP A 46 -20.845 -4.476 10.585 1.00 55.01 N ATOM 694 CA ASP A 46 -21.982 -4.407 9.675 1.00 30.22 C ATOM 695 C ASP A 46 -21.627 -5.001 8.316 1.00 24.40 C ATOM 696 O ASP A 46 -21.150 -4.297 7.425 1.00 75.35 O ATOM 697 CB ASP A 46 -22.442 -2.958 9.508 1.00 4.11 C ATOM 698 CG ASP A 46 -22.515 -2.218 10.829 1.00 63.30 C ATOM 699 OD1 ASP A 46 -21.450 -1.822 11.348 1.00 43.02 O ATOM 700 OD2 ASP A 46 -23.638 -2.033 11.343 1.00 32.51 O1- ATOM 0 H ASP A 46 -20.004 -4.009 10.245 1.00 55.01 H new ATOM 0 HA ASP A 46 -22.796 -4.991 10.105 1.00 30.22 H new ATOM 0 HB2 ASP A 46 -21.756 -2.437 8.840 1.00 4.11 H new ATOM 0 HB3 ASP A 46 -23.423 -2.944 9.032 1.00 4.11 H new ATOM 705 N ASP A 47 -21.860 -6.300 8.164 1.00 64.35 N ATOM 706 CA ASP A 47 -21.565 -6.989 6.914 1.00 64.05 C ATOM 707 C ASP A 47 -22.601 -6.647 5.847 1.00 73.54 C ATOM 708 O ASP A 47 -22.325 -6.731 4.651 1.00 11.45 O ATOM 709 CB ASP A 47 -21.525 -8.502 7.137 1.00 74.42 C ATOM 710 CG ASP A 47 -20.348 -9.158 6.444 1.00 32.32 C ATOM 711 OD1 ASP A 47 -20.172 -8.932 5.228 1.00 63.11 O ATOM 712 OD2 ASP A 47 -19.600 -9.898 7.118 1.00 50.20 O1- ATOM 0 H ASP A 47 -22.253 -6.897 8.892 1.00 64.35 H new ATOM 0 HA ASP A 47 -20.587 -6.655 6.566 1.00 64.05 H new ATOM 0 HB2 ASP A 47 -21.474 -8.708 8.206 1.00 74.42 H new ATOM 0 HB3 ASP A 47 -22.451 -8.945 6.771 1.00 74.42 H new ATOM 717 N ALA A 48 -23.793 -6.262 6.289 1.00 23.23 N ATOM 718 CA ALA A 48 -24.870 -5.906 5.373 1.00 0.22 C ATOM 719 C ALA A 48 -24.413 -4.850 4.373 1.00 50.12 C ATOM 720 O ALA A 48 -24.868 -4.824 3.229 1.00 14.31 O ATOM 721 CB ALA A 48 -26.082 -5.412 6.149 1.00 22.11 C ATOM 0 H ALA A 48 -24.038 -6.188 7.276 1.00 23.23 H new ATOM 0 HA ALA A 48 -25.150 -6.800 4.815 1.00 0.22 H new ATOM 0 HB1 ALA A 48 -26.878 -5.150 5.452 1.00 22.11 H new ATOM 0 HB2 ALA A 48 -26.430 -6.198 6.819 1.00 22.11 H new ATOM 0 HB3 ALA A 48 -25.807 -4.534 6.733 1.00 22.11 H new ATOM 727 N THR A 49 -23.510 -3.978 4.811 1.00 50.11 N ATOM 728 CA THR A 49 -22.992 -2.918 3.954 1.00 53.35 C ATOM 729 C THR A 49 -21.471 -2.970 3.873 1.00 32.51 C ATOM 730 O THR A 49 -20.852 -2.209 3.129 1.00 1.35 O ATOM 731 CB THR A 49 -23.421 -1.528 4.460 1.00 71.34 C ATOM 732 OG1 THR A 49 -22.711 -0.508 3.749 1.00 40.24 O ATOM 733 CG2 THR A 49 -23.157 -1.390 5.952 1.00 70.23 C ATOM 0 H THR A 49 -23.122 -3.985 5.754 1.00 50.11 H new ATOM 0 HA THR A 49 -23.411 -3.081 2.961 1.00 53.35 H new ATOM 0 HB THR A 49 -24.491 -1.416 4.284 1.00 71.34 H new ATOM 0 HG1 THR A 49 -22.132 -0.922 3.075 1.00 40.24 H new ATOM 0 HG21 THR A 49 -23.468 -0.400 6.286 1.00 70.23 H new ATOM 0 HG22 THR A 49 -23.721 -2.150 6.493 1.00 70.23 H new ATOM 0 HG23 THR A 49 -22.093 -1.521 6.147 1.00 70.23 H new ATOM 741 N LYS A 50 -20.873 -3.873 4.643 1.00 1.54 N ATOM 742 CA LYS A 50 -19.423 -4.027 4.657 1.00 53.32 C ATOM 743 C LYS A 50 -18.747 -2.765 5.185 1.00 12.34 C ATOM 744 O LYS A 50 -17.847 -2.217 4.548 1.00 63.21 O ATOM 745 CB LYS A 50 -18.909 -4.343 3.251 1.00 21.43 C ATOM 746 CG LYS A 50 -19.658 -5.476 2.570 1.00 41.35 C ATOM 747 CD LYS A 50 -20.660 -4.951 1.555 1.00 45.41 C ATOM 748 CE LYS A 50 -20.971 -5.990 0.490 1.00 51.13 C ATOM 749 NZ LYS A 50 -22.145 -5.601 -0.339 1.00 23.15 N1+ ATOM 0 H LYS A 50 -21.370 -4.510 5.266 1.00 1.54 H new ATOM 0 HA LYS A 50 -19.177 -4.855 5.322 1.00 53.32 H new ATOM 0 HB2 LYS A 50 -18.985 -3.447 2.635 1.00 21.43 H new ATOM 0 HB3 LYS A 50 -17.852 -4.601 3.309 1.00 21.43 H new ATOM 0 HG2 LYS A 50 -18.947 -6.136 2.073 1.00 41.35 H new ATOM 0 HG3 LYS A 50 -20.177 -6.073 3.320 1.00 41.35 H new ATOM 0 HD2 LYS A 50 -21.580 -4.665 2.065 1.00 45.41 H new ATOM 0 HD3 LYS A 50 -20.264 -4.052 1.083 1.00 45.41 H new ATOM 0 HE2 LYS A 50 -20.101 -6.123 -0.153 1.00 51.13 H new ATOM 0 HE3 LYS A 50 -21.165 -6.951 0.966 1.00 51.13 H new ATOM 0 HZ1 LYS A 50 -22.324 -6.335 -1.053 1.00 23.15 H new ATOM 0 HZ2 LYS A 50 -22.982 -5.499 0.270 1.00 23.15 H new ATOM 0 HZ3 LYS A 50 -21.950 -4.697 -0.814 1.00 23.15 H new ATOM 763 N THR A 51 -19.187 -2.308 6.353 1.00 31.20 N ATOM 764 CA THR A 51 -18.624 -1.112 6.967 1.00 61.12 C ATOM 765 C THR A 51 -18.627 -1.220 8.487 1.00 62.14 C ATOM 766 O THR A 51 -19.560 -1.764 9.079 1.00 73.43 O ATOM 767 CB THR A 51 -19.403 0.151 6.551 1.00 32.52 C ATOM 768 OG1 THR A 51 -19.245 0.384 5.147 1.00 53.45 O ATOM 769 CG2 THR A 51 -18.919 1.365 7.330 1.00 12.04 C ATOM 0 H THR A 51 -19.932 -2.748 6.893 1.00 31.20 H new ATOM 0 HA THR A 51 -17.596 -1.029 6.615 1.00 61.12 H new ATOM 0 HB THR A 51 -20.458 -0.008 6.775 1.00 32.52 H new ATOM 0 HG1 THR A 51 -19.744 1.187 4.890 1.00 53.45 H new ATOM 0 HG21 THR A 51 -19.483 2.245 7.020 1.00 12.04 H new ATOM 0 HG22 THR A 51 -19.068 1.196 8.396 1.00 12.04 H new ATOM 0 HG23 THR A 51 -17.859 1.525 7.132 1.00 12.04 H new ATOM 777 N PHE A 52 -17.579 -0.697 9.115 1.00 14.34 N ATOM 778 CA PHE A 52 -17.461 -0.735 10.568 1.00 35.52 C ATOM 779 C PHE A 52 -17.487 0.674 11.153 1.00 4.13 C ATOM 780 O PHE A 52 -16.744 1.554 10.717 1.00 71.20 O ATOM 781 CB PHE A 52 -16.170 -1.446 10.978 1.00 0.25 C ATOM 782 CG PHE A 52 -16.010 -2.805 10.358 1.00 60.12 C ATOM 783 CD1 PHE A 52 -17.073 -3.692 10.320 1.00 10.24 C ATOM 784 CD2 PHE A 52 -14.797 -3.194 9.813 1.00 61.13 C ATOM 785 CE1 PHE A 52 -16.931 -4.943 9.750 1.00 62.42 C ATOM 786 CE2 PHE A 52 -14.649 -4.444 9.241 1.00 33.12 C ATOM 787 CZ PHE A 52 -15.716 -5.320 9.211 1.00 13.01 C ATOM 0 H PHE A 52 -16.799 -0.242 8.640 1.00 14.34 H new ATOM 0 HA PHE A 52 -18.313 -1.289 10.962 1.00 35.52 H new ATOM 0 HB2 PHE A 52 -15.319 -0.826 10.698 1.00 0.25 H new ATOM 0 HB3 PHE A 52 -16.149 -1.546 12.063 1.00 0.25 H new ATOM 0 HD1 PHE A 52 -18.025 -3.403 10.741 1.00 10.24 H new ATOM 0 HD2 PHE A 52 -13.958 -2.514 9.835 1.00 61.13 H new ATOM 0 HE1 PHE A 52 -17.768 -5.625 9.726 1.00 62.42 H new ATOM 0 HE2 PHE A 52 -13.699 -4.735 8.818 1.00 33.12 H new ATOM 0 HZ PHE A 52 -15.601 -6.298 8.767 1.00 13.01 H new ATOM 797 N THR A 53 -18.349 0.881 12.144 1.00 25.50 N ATOM 798 CA THR A 53 -18.474 2.182 12.788 1.00 23.23 C ATOM 799 C THR A 53 -17.606 2.263 14.038 1.00 64.43 C ATOM 800 O THR A 53 -17.716 1.429 14.937 1.00 53.21 O ATOM 801 CB THR A 53 -19.936 2.481 13.172 1.00 3.34 C ATOM 802 OG1 THR A 53 -20.306 1.714 14.323 1.00 44.32 O ATOM 803 CG2 THR A 53 -20.875 2.159 12.019 1.00 1.21 C ATOM 0 H THR A 53 -18.971 0.164 12.518 1.00 25.50 H new ATOM 0 HA THR A 53 -18.136 2.925 12.066 1.00 23.23 H new ATOM 0 HB THR A 53 -20.019 3.543 13.401 1.00 3.34 H new ATOM 0 HG1 THR A 53 -20.629 0.834 14.039 1.00 44.32 H new ATOM 0 HG21 THR A 53 -21.901 2.378 12.314 1.00 1.21 H new ATOM 0 HG22 THR A 53 -20.609 2.765 11.153 1.00 1.21 H new ATOM 0 HG23 THR A 53 -20.788 1.103 11.763 1.00 1.21 H new ATOM 811 N VAL A 54 -16.742 3.272 14.089 1.00 50.04 N ATOM 812 CA VAL A 54 -15.856 3.463 15.231 1.00 0.11 C ATOM 813 C VAL A 54 -15.835 4.922 15.673 1.00 5.22 C ATOM 814 O VAL A 54 -15.923 5.834 14.850 1.00 64.20 O ATOM 815 CB VAL A 54 -14.418 3.016 14.906 1.00 41.40 C ATOM 816 CG1 VAL A 54 -13.507 3.235 16.104 1.00 55.03 C ATOM 817 CG2 VAL A 54 -14.400 1.558 14.471 1.00 22.45 C ATOM 0 H VAL A 54 -16.637 3.970 13.352 1.00 50.04 H new ATOM 0 HA VAL A 54 -16.246 2.847 16.041 1.00 0.11 H new ATOM 0 HB VAL A 54 -14.045 3.623 14.081 1.00 41.40 H new ATOM 0 HG11 VAL A 54 -12.496 2.913 15.856 1.00 55.03 H new ATOM 0 HG12 VAL A 54 -13.498 4.293 16.365 1.00 55.03 H new ATOM 0 HG13 VAL A 54 -13.874 2.655 16.951 1.00 55.03 H new ATOM 0 HG21 VAL A 54 -13.377 1.258 14.245 1.00 22.45 H new ATOM 0 HG22 VAL A 54 -14.792 0.934 15.274 1.00 22.45 H new ATOM 0 HG23 VAL A 54 -15.018 1.436 13.582 1.00 22.45 H new ATOM 827 N THR A 55 -15.717 5.137 16.980 1.00 24.12 N ATOM 828 CA THR A 55 -15.685 6.485 17.532 1.00 51.40 C ATOM 829 C THR A 55 -14.843 6.539 18.802 1.00 1.44 C ATOM 830 O THR A 55 -14.882 5.622 19.622 1.00 14.42 O ATOM 831 CB THR A 55 -17.103 6.996 17.849 1.00 32.05 C ATOM 832 OG1 THR A 55 -17.845 5.986 18.542 1.00 2.33 O ATOM 833 CG2 THR A 55 -17.835 7.385 16.573 1.00 20.14 C ATOM 0 H THR A 55 -15.642 4.394 17.675 1.00 24.12 H new ATOM 0 HA THR A 55 -15.236 7.126 16.773 1.00 51.40 H new ATOM 0 HB THR A 55 -17.014 7.879 18.482 1.00 32.05 H new ATOM 0 HG1 THR A 55 -18.745 6.320 18.741 1.00 2.33 H new ATOM 0 HG21 THR A 55 -18.834 7.743 16.821 1.00 20.14 H new ATOM 0 HG22 THR A 55 -17.283 8.175 16.063 1.00 20.14 H new ATOM 0 HG23 THR A 55 -17.913 6.516 15.919 1.00 20.14 H new ATOM 841 N GLU A 56 -14.083 7.619 18.957 1.00 31.22 N ATOM 842 CA GLU A 56 -13.231 7.790 20.128 1.00 32.51 C ATOM 843 C GLU A 56 -13.894 8.706 21.154 1.00 42.31 C ATOM 844 O GLU A 56 -14.917 9.329 20.873 1.00 65.50 O ATOM 845 CB GLU A 56 -11.873 8.364 19.719 1.00 43.41 C ATOM 846 CG GLU A 56 -10.958 8.660 20.895 1.00 11.32 C ATOM 847 CD GLU A 56 -10.985 7.566 21.945 1.00 22.31 C ATOM 848 OE1 GLU A 56 -11.280 7.878 23.118 1.00 40.24 O ATOM 849 OE2 GLU A 56 -10.711 6.400 21.595 1.00 43.53 O1- ATOM 0 H GLU A 56 -14.040 8.387 18.287 1.00 31.22 H new ATOM 0 HA GLU A 56 -13.082 6.811 20.583 1.00 32.51 H new ATOM 0 HB2 GLU A 56 -11.376 7.660 19.052 1.00 43.41 H new ATOM 0 HB3 GLU A 56 -12.032 9.282 19.153 1.00 43.41 H new ATOM 0 HG2 GLU A 56 -9.937 8.786 20.534 1.00 11.32 H new ATOM 0 HG3 GLU A 56 -11.254 9.604 21.352 1.00 11.32 H new