USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 360 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 18 TYR OH : rot -101:sc= -0.558 USER MOD Set 1.2: A 40 SER OG : rot 99:sc= 1.07 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -168:sc= 0 (180deg=-0.156) USER MOD Single : A 2 ASN : amide:sc=-0.00812 K(o=-0.0081,f=-1.9!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 9 GLN : amide:sc= -0.0308 X(o=-0.031,f=-0.24) USER MOD Single : A 10 LYS NZ :NH3+ 179:sc= 0.154 (180deg=0.154) USER MOD Single : A 14 THR OG1 : rot -139:sc= -1.12 USER MOD Single : A 20 HIS : no HD1:sc=-0.00941 X(o=-0.0094,f=-0.0089) USER MOD Single : A 21 TYR OH : rot 180:sc= -1.19 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.466 K(o=-0.47,f=-1.4) USER MOD Single : A 32 THR OG1 : rot 171:sc= -0.368 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -54:sc= 0.162 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.939 0.198 -1.162 1.00 63.02 N ATOM 2 CA MET A 1 1.821 -0.730 -1.043 1.00 72.34 C ATOM 3 C MET A 1 1.887 -1.803 -2.126 1.00 41.21 C ATOM 4 O MET A 1 1.567 -2.965 -1.882 1.00 33.15 O ATOM 5 CB MET A 1 0.493 0.023 -1.136 1.00 53.34 C ATOM 6 CG MET A 1 -0.066 0.440 0.215 1.00 65.13 C ATOM 7 SD MET A 1 -0.861 -0.923 1.088 1.00 43.42 S ATOM 8 CE MET A 1 -0.263 -0.652 2.754 1.00 11.54 C ATOM 0 H1 MET A 1 2.991 0.790 -0.308 1.00 63.02 H new ATOM 0 H2 MET A 1 3.825 -0.337 -1.267 1.00 63.02 H new ATOM 0 H3 MET A 1 2.800 0.804 -1.995 1.00 63.02 H new ATOM 0 HA MET A 1 1.887 -1.216 -0.070 1.00 72.34 H new ATOM 0 HB2 MET A 1 0.631 0.911 -1.753 1.00 53.34 H new ATOM 0 HB3 MET A 1 -0.238 -0.607 -1.643 1.00 53.34 H new ATOM 0 HG2 MET A 1 0.740 0.839 0.830 1.00 65.13 H new ATOM 0 HG3 MET A 1 -0.787 1.245 0.073 1.00 65.13 H new ATOM 0 HE1 MET A 1 -0.669 -1.418 3.415 1.00 11.54 H new ATOM 0 HE2 MET A 1 0.826 -0.705 2.763 1.00 11.54 H new ATOM 0 HE3 MET A 1 -0.581 0.332 3.099 1.00 11.54 H new ATOM 18 N ASN A 2 2.305 -1.404 -3.323 1.00 53.02 N ATOM 19 CA ASN A 2 2.412 -2.332 -4.443 1.00 51.44 C ATOM 20 C ASN A 2 3.823 -2.322 -5.024 1.00 74.24 C ATOM 21 O ASN A 2 4.005 -2.322 -6.242 1.00 71.50 O ATOM 22 CB ASN A 2 1.398 -1.970 -5.531 1.00 21.02 C ATOM 23 CG ASN A 2 0.766 -3.195 -6.163 1.00 23.34 C ATOM 24 OD1 ASN A 2 1.428 -3.953 -6.872 1.00 25.12 O ATOM 25 ND2 ASN A 2 -0.522 -3.395 -5.908 1.00 4.15 N ATOM 0 H ASN A 2 2.575 -0.445 -3.542 1.00 53.02 H new ATOM 0 HA ASN A 2 2.197 -3.335 -4.074 1.00 51.44 H new ATOM 0 HB2 ASN A 2 0.617 -1.342 -5.102 1.00 21.02 H new ATOM 0 HB3 ASN A 2 1.892 -1.380 -6.303 1.00 21.02 H new ATOM 0 HD21 ASN A 2 -1.001 -4.203 -6.306 1.00 4.15 H new ATOM 0 HD22 ASN A 2 -1.032 -2.741 -5.315 1.00 4.15 H new ATOM 32 N LYS A 3 4.819 -2.315 -4.145 1.00 14.51 N ATOM 33 CA LYS A 3 6.214 -2.307 -4.568 1.00 72.14 C ATOM 34 C LYS A 3 6.923 -3.584 -4.128 1.00 51.20 C ATOM 35 O LYS A 3 7.735 -4.139 -4.867 1.00 73.51 O ATOM 36 CB LYS A 3 6.936 -1.086 -3.994 1.00 70.14 C ATOM 37 CG LYS A 3 7.973 -0.496 -4.934 1.00 5.24 C ATOM 38 CD LYS A 3 8.993 0.343 -4.182 1.00 25.33 C ATOM 39 CE LYS A 3 9.832 1.184 -5.131 1.00 50.44 C ATOM 40 NZ LYS A 3 11.290 1.016 -4.882 1.00 23.52 N ATOM 0 H LYS A 3 4.686 -2.315 -3.134 1.00 14.51 H new ATOM 0 HA LYS A 3 6.237 -2.256 -5.657 1.00 72.14 H new ATOM 0 HB2 LYS A 3 6.200 -0.320 -3.751 1.00 70.14 H new ATOM 0 HB3 LYS A 3 7.423 -1.368 -3.060 1.00 70.14 H new ATOM 0 HG2 LYS A 3 8.482 -1.300 -5.466 1.00 5.24 H new ATOM 0 HG3 LYS A 3 7.477 0.119 -5.685 1.00 5.24 H new ATOM 0 HD2 LYS A 3 8.479 0.994 -3.475 1.00 25.33 H new ATOM 0 HD3 LYS A 3 9.644 -0.309 -3.600 1.00 25.33 H new ATOM 0 HE2 LYS A 3 9.605 0.905 -6.160 1.00 50.44 H new ATOM 0 HE3 LYS A 3 9.563 2.234 -5.019 1.00 50.44 H new ATOM 0 HZ1 LYS A 3 11.826 1.606 -5.550 1.00 23.52 H new ATOM 0 HZ2 LYS A 3 11.512 1.306 -3.908 1.00 23.52 H new ATOM 0 HZ3 LYS A 3 11.552 0.018 -5.014 1.00 23.52 H new ATOM 54 N GLU A 4 6.609 -4.043 -2.921 1.00 21.43 N ATOM 55 CA GLU A 4 7.217 -5.255 -2.384 1.00 32.32 C ATOM 56 C GLU A 4 6.506 -6.499 -2.910 1.00 24.21 C ATOM 57 O GLU A 4 7.141 -7.512 -3.205 1.00 23.40 O ATOM 58 CB GLU A 4 7.175 -5.239 -0.854 1.00 74.13 C ATOM 59 CG GLU A 4 7.755 -3.975 -0.243 1.00 24.32 C ATOM 60 CD GLU A 4 9.075 -3.576 -0.873 1.00 44.40 C ATOM 61 OE1 GLU A 4 9.974 -4.439 -0.965 1.00 14.42 O ATOM 62 OE2 GLU A 4 9.211 -2.401 -1.274 1.00 55.10 O ATOM 0 H GLU A 4 5.938 -3.595 -2.297 1.00 21.43 H new ATOM 0 HA GLU A 4 8.256 -5.285 -2.711 1.00 32.32 H new ATOM 0 HB2 GLU A 4 6.141 -5.350 -0.526 1.00 74.13 H new ATOM 0 HB3 GLU A 4 7.724 -6.101 -0.475 1.00 74.13 H new ATOM 0 HG2 GLU A 4 7.041 -3.160 -0.358 1.00 24.32 H new ATOM 0 HG3 GLU A 4 7.898 -4.126 0.827 1.00 24.32 H new ATOM 69 N HIS A 5 5.185 -6.415 -3.024 1.00 52.13 N ATOM 70 CA HIS A 5 4.387 -7.533 -3.515 1.00 30.22 C ATOM 71 C HIS A 5 4.525 -7.677 -5.027 1.00 65.23 C ATOM 72 O HIS A 5 4.639 -8.788 -5.547 1.00 3.14 O ATOM 73 CB HIS A 5 2.917 -7.341 -3.142 1.00 12.34 C ATOM 74 CG HIS A 5 2.319 -8.518 -2.434 1.00 42.04 C ATOM 75 ND1 HIS A 5 2.760 -8.961 -1.205 1.00 42.13 N ATOM 76 CD2 HIS A 5 1.308 -9.345 -2.790 1.00 10.51 C ATOM 77 CE1 HIS A 5 2.047 -10.010 -0.836 1.00 63.11 C ATOM 78 NE2 HIS A 5 1.159 -10.263 -1.780 1.00 73.11 N ATOM 0 H HIS A 5 4.644 -5.584 -2.783 1.00 52.13 H new ATOM 0 HA HIS A 5 4.757 -8.444 -3.046 1.00 30.22 H new ATOM 0 HB2 HIS A 5 2.824 -6.460 -2.507 1.00 12.34 H new ATOM 0 HB3 HIS A 5 2.344 -7.143 -4.048 1.00 12.34 H new ATOM 0 HD2 HIS A 5 0.727 -9.292 -3.699 1.00 10.51 H new ATOM 0 HE1 HIS A 5 2.169 -10.566 0.082 1.00 63.11 H new ATOM 0 HE2 HIS A 5 0.473 -11.018 -1.762 1.00 73.11 H new ATOM 86 N ILE A 6 4.514 -6.548 -5.728 1.00 22.22 N ATOM 87 CA ILE A 6 4.639 -6.550 -7.180 1.00 52.50 C ATOM 88 C ILE A 6 5.919 -7.251 -7.621 1.00 72.13 C ATOM 89 O ILE A 6 5.982 -7.826 -8.709 1.00 53.41 O ATOM 90 CB ILE A 6 4.630 -5.118 -7.747 1.00 51.41 C ATOM 91 CG1 ILE A 6 4.267 -5.137 -9.233 1.00 42.35 C ATOM 92 CG2 ILE A 6 5.983 -4.456 -7.535 1.00 1.51 C ATOM 93 CD1 ILE A 6 4.241 -3.763 -9.867 1.00 20.14 C ATOM 0 H ILE A 6 4.420 -5.621 -5.314 1.00 22.22 H new ATOM 0 HA ILE A 6 3.778 -7.093 -7.570 1.00 52.50 H new ATOM 0 HB ILE A 6 3.876 -4.537 -7.216 1.00 51.41 H new ATOM 0 HG12 ILE A 6 4.985 -5.761 -9.766 1.00 42.35 H new ATOM 0 HG13 ILE A 6 3.289 -5.602 -9.354 1.00 42.35 H new ATOM 0 HG21 ILE A 6 5.961 -3.445 -7.941 1.00 1.51 H new ATOM 0 HG22 ILE A 6 6.204 -4.414 -6.469 1.00 1.51 H new ATOM 0 HG23 ILE A 6 6.755 -5.034 -8.043 1.00 1.51 H new ATOM 0 HD11 ILE A 6 3.976 -3.853 -10.921 1.00 20.14 H new ATOM 0 HD12 ILE A 6 3.503 -3.142 -9.359 1.00 20.14 H new ATOM 0 HD13 ILE A 6 5.225 -3.303 -9.778 1.00 20.14 H new ATOM 105 N LEU A 7 6.937 -7.202 -6.770 1.00 23.22 N ATOM 106 CA LEU A 7 8.217 -7.835 -7.070 1.00 51.03 C ATOM 107 C LEU A 7 8.033 -9.319 -7.370 1.00 23.32 C ATOM 108 O LEU A 7 8.867 -9.937 -8.032 1.00 12.30 O ATOM 109 CB LEU A 7 9.185 -7.655 -5.899 1.00 74.23 C ATOM 110 CG LEU A 7 10.498 -6.941 -6.218 1.00 44.20 C ATOM 111 CD1 LEU A 7 10.240 -5.490 -6.594 1.00 33.03 C ATOM 112 CD2 LEU A 7 11.452 -7.025 -5.035 1.00 60.41 C ATOM 0 H LEU A 7 6.902 -6.730 -5.866 1.00 23.22 H new ATOM 0 HA LEU A 7 8.634 -7.353 -7.954 1.00 51.03 H new ATOM 0 HB2 LEU A 7 8.674 -7.099 -5.113 1.00 74.23 H new ATOM 0 HB3 LEU A 7 9.419 -8.639 -5.493 1.00 74.23 H new ATOM 0 HG LEU A 7 10.962 -7.439 -7.070 1.00 44.20 H new ATOM 0 HD11 LEU A 7 11.187 -4.998 -6.818 1.00 33.03 H new ATOM 0 HD12 LEU A 7 9.595 -5.451 -7.471 1.00 33.03 H new ATOM 0 HD13 LEU A 7 9.754 -4.980 -5.763 1.00 33.03 H new ATOM 0 HD21 LEU A 7 12.382 -6.511 -5.280 1.00 60.41 H new ATOM 0 HD22 LEU A 7 10.995 -6.553 -4.165 1.00 60.41 H new ATOM 0 HD23 LEU A 7 11.663 -8.071 -4.812 1.00 60.41 H new ATOM 124 N ALA A 8 6.935 -9.885 -6.879 1.00 65.33 N ATOM 125 CA ALA A 8 6.640 -11.296 -7.098 1.00 2.20 C ATOM 126 C ALA A 8 5.899 -11.504 -8.414 1.00 44.15 C ATOM 127 O ALA A 8 5.935 -12.590 -8.991 1.00 60.35 O ATOM 128 CB ALA A 8 5.826 -11.851 -5.939 1.00 0.45 C ATOM 0 H ALA A 8 6.236 -9.388 -6.327 1.00 65.33 H new ATOM 0 HA ALA A 8 7.586 -11.835 -7.154 1.00 2.20 H new ATOM 0 HB1 ALA A 8 5.613 -12.905 -6.116 1.00 0.45 H new ATOM 0 HB2 ALA A 8 6.392 -11.745 -5.013 1.00 0.45 H new ATOM 0 HB3 ALA A 8 4.889 -11.300 -5.856 1.00 0.45 H new ATOM 134 N GLN A 9 5.229 -10.456 -8.883 1.00 32.32 N ATOM 135 CA GLN A 9 4.478 -10.526 -10.131 1.00 23.10 C ATOM 136 C GLN A 9 5.413 -10.738 -11.317 1.00 62.02 C ATOM 137 O GLN A 9 5.246 -11.679 -12.093 1.00 21.52 O ATOM 138 CB GLN A 9 3.662 -9.248 -10.332 1.00 32.31 C ATOM 139 CG GLN A 9 2.705 -8.952 -9.188 1.00 50.45 C ATOM 140 CD GLN A 9 1.588 -9.971 -9.082 1.00 62.34 C ATOM 141 OE1 GLN A 9 0.971 -10.340 -10.082 1.00 42.44 O ATOM 142 NE2 GLN A 9 1.322 -10.434 -7.867 1.00 22.14 N ATOM 0 H GLN A 9 5.191 -9.549 -8.418 1.00 32.32 H new ATOM 0 HA GLN A 9 3.799 -11.376 -10.070 1.00 23.10 H new ATOM 0 HB2 GLN A 9 4.344 -8.406 -10.451 1.00 32.31 H new ATOM 0 HB3 GLN A 9 3.093 -9.332 -11.258 1.00 32.31 H new ATOM 0 HG2 GLN A 9 3.261 -8.930 -8.251 1.00 50.45 H new ATOM 0 HG3 GLN A 9 2.275 -7.960 -9.327 1.00 50.45 H new ATOM 0 HE21 GLN A 9 1.858 -10.101 -7.066 1.00 22.14 H new ATOM 0 HE22 GLN A 9 0.582 -11.123 -7.735 1.00 22.14 H new ATOM 151 N LYS A 10 6.398 -9.856 -11.453 1.00 32.31 N ATOM 152 CA LYS A 10 7.361 -9.946 -12.544 1.00 20.21 C ATOM 153 C LYS A 10 8.278 -11.152 -12.362 1.00 50.52 C ATOM 154 O LYS A 10 9.024 -11.517 -13.270 1.00 4.43 O ATOM 155 CB LYS A 10 8.195 -8.665 -12.623 1.00 35.15 C ATOM 156 CG LYS A 10 9.610 -8.827 -12.097 1.00 63.40 C ATOM 157 CD LYS A 10 9.628 -9.013 -10.589 1.00 15.31 C ATOM 158 CE LYS A 10 10.902 -9.702 -10.127 1.00 2.35 C ATOM 159 NZ LYS A 10 11.413 -9.125 -8.852 1.00 65.13 N ATOM 0 H LYS A 10 6.550 -9.070 -10.821 1.00 32.31 H new ATOM 0 HA LYS A 10 6.807 -10.070 -13.475 1.00 20.21 H new ATOM 0 HB2 LYS A 10 8.238 -8.333 -13.660 1.00 35.15 H new ATOM 0 HB3 LYS A 10 7.694 -7.880 -12.057 1.00 35.15 H new ATOM 0 HG2 LYS A 10 10.081 -9.686 -12.576 1.00 63.40 H new ATOM 0 HG3 LYS A 10 10.200 -7.950 -12.363 1.00 63.40 H new ATOM 0 HD2 LYS A 10 9.541 -8.042 -10.101 1.00 15.31 H new ATOM 0 HD3 LYS A 10 8.763 -9.602 -10.284 1.00 15.31 H new ATOM 0 HE2 LYS A 10 10.711 -10.767 -9.993 1.00 2.35 H new ATOM 0 HE3 LYS A 10 11.666 -9.610 -10.899 1.00 2.35 H new ATOM 0 HZ1 LYS A 10 12.273 -9.633 -8.561 1.00 65.13 H new ATOM 0 HZ2 LYS A 10 11.635 -8.119 -8.991 1.00 65.13 H new ATOM 0 HZ3 LYS A 10 10.688 -9.221 -8.113 1.00 65.13 H new ATOM 173 N GLU A 11 8.215 -11.765 -11.185 1.00 31.43 N ATOM 174 CA GLU A 11 9.040 -12.930 -10.886 1.00 72.10 C ATOM 175 C GLU A 11 8.302 -14.221 -11.227 1.00 71.52 C ATOM 176 O GLU A 11 8.921 -15.255 -11.481 1.00 12.00 O ATOM 177 CB GLU A 11 9.441 -12.934 -9.409 1.00 53.34 C ATOM 178 CG GLU A 11 10.843 -13.464 -9.161 1.00 12.34 C ATOM 179 CD GLU A 11 10.842 -14.811 -8.464 1.00 43.40 C ATOM 180 OE1 GLU A 11 10.553 -15.824 -9.134 1.00 62.21 O ATOM 181 OE2 GLU A 11 11.130 -14.851 -7.250 1.00 24.42 O ATOM 0 H GLU A 11 7.602 -11.475 -10.423 1.00 31.43 H new ATOM 0 HA GLU A 11 9.940 -12.873 -11.499 1.00 72.10 H new ATOM 0 HB2 GLU A 11 9.371 -11.918 -9.019 1.00 53.34 H new ATOM 0 HB3 GLU A 11 8.728 -13.540 -8.849 1.00 53.34 H new ATOM 0 HG2 GLU A 11 11.368 -13.552 -10.112 1.00 12.34 H new ATOM 0 HG3 GLU A 11 11.397 -12.746 -8.556 1.00 12.34 H new ATOM 188 N VAL A 12 6.974 -14.154 -11.230 1.00 63.35 N ATOM 189 CA VAL A 12 6.151 -15.317 -11.541 1.00 13.25 C ATOM 190 C VAL A 12 5.818 -15.374 -13.027 1.00 52.32 C ATOM 191 O VAL A 12 4.861 -16.033 -13.436 1.00 15.44 O ATOM 192 CB VAL A 12 4.840 -15.308 -10.732 1.00 52.30 C ATOM 193 CG1 VAL A 12 5.132 -15.373 -9.241 1.00 35.24 C ATOM 194 CG2 VAL A 12 4.015 -14.074 -11.069 1.00 23.53 C ATOM 0 H VAL A 12 6.446 -13.307 -11.021 1.00 63.35 H new ATOM 0 HA VAL A 12 6.732 -16.198 -11.269 1.00 13.25 H new ATOM 0 HB VAL A 12 4.260 -16.190 -11.003 1.00 52.30 H new ATOM 0 HG11 VAL A 12 4.194 -15.366 -8.686 1.00 35.24 H new ATOM 0 HG12 VAL A 12 5.679 -16.289 -9.017 1.00 35.24 H new ATOM 0 HG13 VAL A 12 5.733 -14.511 -8.950 1.00 35.24 H new ATOM 0 HG21 VAL A 12 3.092 -14.084 -10.489 1.00 23.53 H new ATOM 0 HG22 VAL A 12 4.586 -13.177 -10.828 1.00 23.53 H new ATOM 0 HG23 VAL A 12 3.775 -14.076 -12.132 1.00 23.53 H new ATOM 204 N LEU A 13 6.614 -14.680 -13.833 1.00 12.41 N ATOM 205 CA LEU A 13 6.405 -14.651 -15.276 1.00 54.14 C ATOM 206 C LEU A 13 7.732 -14.749 -16.021 1.00 61.11 C ATOM 207 O LEU A 13 8.795 -14.496 -15.454 1.00 5.41 O ATOM 208 CB LEU A 13 5.674 -13.369 -15.680 1.00 72.22 C ATOM 209 CG LEU A 13 6.140 -12.086 -14.992 1.00 53.31 C ATOM 210 CD1 LEU A 13 7.395 -11.547 -15.660 1.00 63.42 C ATOM 211 CD2 LEU A 13 5.034 -11.040 -15.009 1.00 42.01 C ATOM 0 H LEU A 13 7.410 -14.130 -13.511 1.00 12.41 H new ATOM 0 HA LEU A 13 5.793 -15.512 -15.547 1.00 54.14 H new ATOM 0 HB2 LEU A 13 5.779 -13.239 -16.757 1.00 72.22 H new ATOM 0 HB3 LEU A 13 4.611 -13.501 -15.477 1.00 72.22 H new ATOM 0 HG LEU A 13 6.377 -12.319 -13.954 1.00 53.31 H new ATOM 0 HD11 LEU A 13 7.712 -10.634 -15.156 1.00 63.42 H new ATOM 0 HD12 LEU A 13 8.189 -12.291 -15.596 1.00 63.42 H new ATOM 0 HD13 LEU A 13 7.185 -11.330 -16.707 1.00 63.42 H new ATOM 0 HD21 LEU A 13 5.383 -10.133 -14.515 1.00 42.01 H new ATOM 0 HD22 LEU A 13 4.766 -10.811 -16.040 1.00 42.01 H new ATOM 0 HD23 LEU A 13 4.160 -11.426 -14.484 1.00 42.01 H new ATOM 223 N THR A 14 7.663 -15.117 -17.297 1.00 5.12 N ATOM 224 CA THR A 14 8.859 -15.247 -18.120 1.00 20.50 C ATOM 225 C THR A 14 9.723 -13.994 -18.038 1.00 55.12 C ATOM 226 O THR A 14 9.269 -12.924 -17.633 1.00 13.34 O ATOM 227 CB THR A 14 8.500 -15.514 -19.594 1.00 31.31 C ATOM 228 OG1 THR A 14 7.141 -15.137 -19.843 1.00 43.42 O ATOM 229 CG2 THR A 14 8.695 -16.982 -19.941 1.00 63.42 C ATOM 0 H THR A 14 6.792 -15.330 -17.782 1.00 5.12 H new ATOM 0 HA THR A 14 9.419 -16.097 -17.730 1.00 20.50 H new ATOM 0 HB THR A 14 9.163 -14.917 -20.220 1.00 31.31 H new ATOM 0 HG1 THR A 14 6.717 -15.805 -20.421 1.00 43.42 H new ATOM 0 HG21 THR A 14 8.435 -17.146 -20.987 1.00 63.42 H new ATOM 0 HG22 THR A 14 9.736 -17.259 -19.778 1.00 63.42 H new ATOM 0 HG23 THR A 14 8.053 -17.594 -19.307 1.00 63.42 H new ATOM 237 N PRO A 15 10.998 -14.126 -18.433 1.00 13.04 N ATOM 238 CA PRO A 15 11.951 -13.013 -18.414 1.00 44.21 C ATOM 239 C PRO A 15 11.632 -11.958 -19.468 1.00 71.21 C ATOM 240 O PRO A 15 11.905 -10.773 -19.276 1.00 51.11 O ATOM 241 CB PRO A 15 13.290 -13.688 -18.722 1.00 4.23 C ATOM 242 CG PRO A 15 12.929 -14.918 -19.480 1.00 41.25 C ATOM 243 CD PRO A 15 11.607 -15.372 -18.928 1.00 34.05 C ATOM 0 HA PRO A 15 11.935 -12.479 -17.464 1.00 44.21 H new ATOM 0 HB2 PRO A 15 13.936 -13.036 -19.310 1.00 4.23 H new ATOM 0 HB3 PRO A 15 13.830 -13.931 -17.807 1.00 4.23 H new ATOM 0 HG2 PRO A 15 12.856 -14.711 -20.548 1.00 41.25 H new ATOM 0 HG3 PRO A 15 13.689 -15.690 -19.357 1.00 41.25 H new ATOM 0 HD2 PRO A 15 10.992 -15.843 -19.695 1.00 34.05 H new ATOM 0 HD3 PRO A 15 11.735 -16.102 -18.129 1.00 34.05 H new ATOM 251 N ILE A 16 11.052 -12.397 -20.580 1.00 44.35 N ATOM 252 CA ILE A 16 10.695 -11.489 -21.664 1.00 33.43 C ATOM 253 C ILE A 16 9.461 -10.668 -21.307 1.00 55.55 C ATOM 254 O ILE A 16 9.337 -9.510 -21.707 1.00 65.30 O ATOM 255 CB ILE A 16 10.428 -12.254 -22.974 1.00 32.14 C ATOM 256 CG1 ILE A 16 11.744 -12.538 -23.701 1.00 34.42 C ATOM 257 CG2 ILE A 16 9.483 -11.463 -23.866 1.00 4.40 C ATOM 258 CD1 ILE A 16 12.440 -11.292 -24.199 1.00 42.32 C ATOM 0 H ILE A 16 10.819 -13.375 -20.754 1.00 44.35 H new ATOM 0 HA ILE A 16 11.544 -10.821 -21.810 1.00 33.43 H new ATOM 0 HB ILE A 16 9.956 -13.206 -22.732 1.00 32.14 H new ATOM 0 HG12 ILE A 16 12.413 -13.074 -23.028 1.00 34.42 H new ATOM 0 HG13 ILE A 16 11.548 -13.197 -24.547 1.00 34.42 H new ATOM 0 HG21 ILE A 16 9.304 -12.017 -24.788 1.00 4.40 H new ATOM 0 HG22 ILE A 16 8.537 -11.307 -23.347 1.00 4.40 H new ATOM 0 HG23 ILE A 16 9.930 -10.497 -24.104 1.00 4.40 H new ATOM 0 HD11 ILE A 16 13.365 -11.569 -24.704 1.00 42.32 H new ATOM 0 HD12 ILE A 16 11.789 -10.766 -24.897 1.00 42.32 H new ATOM 0 HD13 ILE A 16 12.668 -10.641 -23.355 1.00 42.32 H new ATOM 270 N GLU A 17 8.550 -11.274 -20.552 1.00 2.01 N ATOM 271 CA GLU A 17 7.326 -10.597 -20.141 1.00 72.00 C ATOM 272 C GLU A 17 7.609 -9.583 -19.036 1.00 61.22 C ATOM 273 O GLU A 17 7.027 -8.499 -19.010 1.00 12.34 O ATOM 274 CB GLU A 17 6.290 -11.616 -19.660 1.00 42.32 C ATOM 275 CG GLU A 17 5.388 -12.135 -20.767 1.00 14.31 C ATOM 276 CD GLU A 17 6.035 -13.240 -21.578 1.00 24.44 C ATOM 277 OE1 GLU A 17 5.451 -14.342 -21.650 1.00 42.14 O ATOM 278 OE2 GLU A 17 7.126 -13.005 -22.139 1.00 13.33 O ATOM 0 H GLU A 17 8.637 -12.232 -20.213 1.00 2.01 H new ATOM 0 HA GLU A 17 6.928 -10.065 -21.005 1.00 72.00 H new ATOM 0 HB2 GLU A 17 6.807 -12.458 -19.200 1.00 42.32 H new ATOM 0 HB3 GLU A 17 5.674 -11.158 -18.886 1.00 42.32 H new ATOM 0 HG2 GLU A 17 4.460 -12.505 -20.331 1.00 14.31 H new ATOM 0 HG3 GLU A 17 5.122 -11.311 -21.430 1.00 14.31 H new ATOM 285 N TYR A 18 8.507 -9.945 -18.126 1.00 54.41 N ATOM 286 CA TYR A 18 8.866 -9.069 -17.017 1.00 13.11 C ATOM 287 C TYR A 18 9.347 -7.714 -17.526 1.00 52.24 C ATOM 288 O TYR A 18 8.970 -6.670 -16.995 1.00 51.11 O ATOM 289 CB TYR A 18 9.952 -9.718 -16.158 1.00 20.31 C ATOM 290 CG TYR A 18 11.124 -8.807 -15.873 1.00 42.21 C ATOM 291 CD1 TYR A 18 11.028 -7.794 -14.927 1.00 32.14 C ATOM 292 CD2 TYR A 18 12.328 -8.957 -16.551 1.00 33.42 C ATOM 293 CE1 TYR A 18 12.096 -6.958 -14.663 1.00 71.33 C ATOM 294 CE2 TYR A 18 13.401 -8.127 -16.293 1.00 63.30 C ATOM 295 CZ TYR A 18 13.281 -7.129 -15.349 1.00 35.23 C ATOM 296 OH TYR A 18 14.347 -6.299 -15.090 1.00 63.41 O ATOM 0 H TYR A 18 8.999 -10.838 -18.135 1.00 54.41 H new ATOM 0 HA TYR A 18 7.975 -8.913 -16.408 1.00 13.11 H new ATOM 0 HB2 TYR A 18 9.513 -10.038 -15.213 1.00 20.31 H new ATOM 0 HB3 TYR A 18 10.314 -10.615 -16.661 1.00 20.31 H new ATOM 0 HD1 TYR A 18 10.102 -7.658 -14.388 1.00 32.14 H new ATOM 0 HD2 TYR A 18 12.426 -9.736 -17.292 1.00 33.42 H new ATOM 0 HE1 TYR A 18 12.004 -6.176 -13.924 1.00 71.33 H new ATOM 0 HE2 TYR A 18 14.330 -8.259 -16.828 1.00 63.30 H new ATOM 0 HH TYR A 18 14.404 -5.612 -15.787 1.00 63.41 H new ATOM 306 N GLU A 19 10.182 -7.740 -18.561 1.00 34.13 N ATOM 307 CA GLU A 19 10.715 -6.514 -19.142 1.00 52.15 C ATOM 308 C GLU A 19 9.588 -5.560 -19.529 1.00 70.42 C ATOM 309 O GLU A 19 9.703 -4.345 -19.364 1.00 24.50 O ATOM 310 CB GLU A 19 11.570 -6.835 -20.370 1.00 74.42 C ATOM 311 CG GLU A 19 12.944 -7.384 -20.028 1.00 24.31 C ATOM 312 CD GLU A 19 13.950 -7.175 -21.143 1.00 63.52 C ATOM 313 OE1 GLU A 19 14.864 -6.342 -20.969 1.00 22.24 O ATOM 314 OE2 GLU A 19 13.824 -7.844 -22.190 1.00 32.31 O ATOM 0 H GLU A 19 10.503 -8.596 -19.013 1.00 34.13 H new ATOM 0 HA GLU A 19 11.338 -6.028 -18.391 1.00 52.15 H new ATOM 0 HB2 GLU A 19 11.042 -7.560 -20.990 1.00 74.42 H new ATOM 0 HB3 GLU A 19 11.688 -5.931 -20.967 1.00 74.42 H new ATOM 0 HG2 GLU A 19 13.308 -6.902 -19.120 1.00 24.31 H new ATOM 0 HG3 GLU A 19 12.862 -8.449 -19.813 1.00 24.31 H new ATOM 321 N HIS A 20 8.498 -6.120 -20.046 1.00 3.24 N ATOM 322 CA HIS A 20 7.350 -5.320 -20.456 1.00 73.04 C ATOM 323 C HIS A 20 6.440 -5.026 -19.268 1.00 12.44 C ATOM 324 O HIS A 20 5.699 -4.042 -19.269 1.00 73.31 O ATOM 325 CB HIS A 20 6.562 -6.044 -21.549 1.00 44.53 C ATOM 326 CG HIS A 20 7.292 -6.131 -22.854 1.00 73.35 C ATOM 327 ND1 HIS A 20 7.473 -5.049 -23.690 1.00 32.13 N ATOM 328 CD2 HIS A 20 7.889 -7.181 -23.466 1.00 53.22 C ATOM 329 CE1 HIS A 20 8.148 -5.430 -24.760 1.00 10.45 C ATOM 330 NE2 HIS A 20 8.413 -6.719 -24.648 1.00 40.23 N ATOM 0 H HIS A 20 8.386 -7.124 -20.191 1.00 3.24 H new ATOM 0 HA HIS A 20 7.720 -4.374 -20.850 1.00 73.04 H new ATOM 0 HB2 HIS A 20 6.324 -7.051 -21.207 1.00 44.53 H new ATOM 0 HB3 HIS A 20 5.615 -5.528 -21.705 1.00 44.53 H new ATOM 0 HD2 HIS A 20 7.943 -8.193 -23.094 1.00 53.22 H new ATOM 0 HE1 HIS A 20 8.434 -4.795 -25.586 1.00 10.45 H new ATOM 0 HE2 HIS A 20 8.924 -7.280 -25.329 1.00 40.23 H new ATOM 338 N TYR A 21 6.501 -5.884 -18.256 1.00 14.34 N ATOM 339 CA TYR A 21 5.680 -5.717 -17.062 1.00 72.30 C ATOM 340 C TYR A 21 5.917 -4.352 -16.424 1.00 30.03 C ATOM 341 O TYR A 21 5.045 -3.811 -15.744 1.00 33.44 O ATOM 342 CB TYR A 21 5.982 -6.825 -16.051 1.00 41.31 C ATOM 343 CG TYR A 21 6.216 -6.315 -14.647 1.00 32.42 C ATOM 344 CD1 TYR A 21 5.187 -6.300 -13.713 1.00 3.54 C ATOM 345 CD2 TYR A 21 7.464 -5.849 -14.254 1.00 63.23 C ATOM 346 CE1 TYR A 21 5.396 -5.834 -12.429 1.00 32.55 C ATOM 347 CE2 TYR A 21 7.682 -5.384 -12.972 1.00 43.21 C ATOM 348 CZ TYR A 21 6.645 -5.378 -12.063 1.00 20.20 C ATOM 349 OH TYR A 21 6.858 -4.914 -10.785 1.00 72.01 O ATOM 0 H TYR A 21 7.110 -6.702 -18.238 1.00 14.34 H new ATOM 0 HA TYR A 21 4.633 -5.781 -17.360 1.00 72.30 H new ATOM 0 HB2 TYR A 21 5.151 -7.531 -16.039 1.00 41.31 H new ATOM 0 HB3 TYR A 21 6.863 -7.376 -16.380 1.00 41.31 H new ATOM 0 HD1 TYR A 21 4.208 -6.658 -13.995 1.00 3.54 H new ATOM 0 HD2 TYR A 21 8.278 -5.850 -14.963 1.00 63.23 H new ATOM 0 HE1 TYR A 21 4.585 -5.827 -11.716 1.00 32.55 H new ATOM 0 HE2 TYR A 21 8.659 -5.027 -12.683 1.00 43.21 H new ATOM 0 HH TYR A 21 7.792 -4.631 -10.691 1.00 72.01 H new ATOM 359 N VAL A 22 7.105 -3.799 -16.649 1.00 33.12 N ATOM 360 CA VAL A 22 7.458 -2.496 -16.098 1.00 62.22 C ATOM 361 C VAL A 22 6.914 -1.367 -16.966 1.00 14.14 C ATOM 362 O VAL A 22 6.788 -0.228 -16.515 1.00 33.10 O ATOM 363 CB VAL A 22 8.985 -2.338 -15.967 1.00 54.31 C ATOM 364 CG1 VAL A 22 9.334 -0.959 -15.428 1.00 41.34 C ATOM 365 CG2 VAL A 22 9.559 -3.429 -15.076 1.00 15.54 C ATOM 0 H VAL A 22 7.839 -4.233 -17.209 1.00 33.12 H new ATOM 0 HA VAL A 22 7.007 -2.438 -15.107 1.00 62.22 H new ATOM 0 HB VAL A 22 9.430 -2.438 -16.957 1.00 54.31 H new ATOM 0 HG11 VAL A 22 10.417 -0.865 -15.342 1.00 41.34 H new ATOM 0 HG12 VAL A 22 8.957 -0.196 -16.109 1.00 41.34 H new ATOM 0 HG13 VAL A 22 8.879 -0.826 -14.446 1.00 41.34 H new ATOM 0 HG21 VAL A 22 10.639 -3.302 -14.995 1.00 15.54 H new ATOM 0 HG22 VAL A 22 9.110 -3.363 -14.085 1.00 15.54 H new ATOM 0 HG23 VAL A 22 9.340 -4.405 -15.509 1.00 15.54 H new ATOM 375 N LYS A 23 6.591 -1.690 -18.213 1.00 50.24 N ATOM 376 CA LYS A 23 6.058 -0.704 -19.146 1.00 15.22 C ATOM 377 C LYS A 23 4.795 -0.054 -18.587 1.00 65.04 C ATOM 378 O LYS A 23 4.608 1.158 -18.699 1.00 75.24 O ATOM 379 CB LYS A 23 5.752 -1.360 -20.494 1.00 44.34 C ATOM 380 CG LYS A 23 6.976 -1.946 -21.176 1.00 63.23 C ATOM 381 CD LYS A 23 7.791 -0.873 -21.879 1.00 70.30 C ATOM 382 CE LYS A 23 8.800 -1.481 -22.842 1.00 12.52 C ATOM 383 NZ LYS A 23 9.904 -0.533 -23.158 1.00 63.13 N ATOM 0 H LYS A 23 6.689 -2.628 -18.602 1.00 50.24 H new ATOM 0 HA LYS A 23 6.812 0.070 -19.288 1.00 15.22 H new ATOM 0 HB2 LYS A 23 5.016 -2.150 -20.346 1.00 44.34 H new ATOM 0 HB3 LYS A 23 5.298 -0.621 -21.154 1.00 44.34 H new ATOM 0 HG2 LYS A 23 7.598 -2.451 -20.437 1.00 63.23 H new ATOM 0 HG3 LYS A 23 6.665 -2.700 -21.899 1.00 63.23 H new ATOM 0 HD2 LYS A 23 7.123 -0.206 -22.424 1.00 70.30 H new ATOM 0 HD3 LYS A 23 8.313 -0.267 -21.138 1.00 70.30 H new ATOM 0 HE2 LYS A 23 9.215 -2.390 -22.407 1.00 12.52 H new ATOM 0 HE3 LYS A 23 8.294 -1.770 -23.763 1.00 12.52 H new ATOM 0 HZ1 LYS A 23 10.571 -0.984 -23.817 1.00 63.13 H new ATOM 0 HZ2 LYS A 23 9.511 0.324 -23.596 1.00 63.13 H new ATOM 0 HZ3 LYS A 23 10.403 -0.277 -22.282 1.00 63.13 H new ATOM 397 N HIS A 24 3.934 -0.867 -17.985 1.00 33.04 N ATOM 398 CA HIS A 24 2.690 -0.370 -17.407 1.00 21.24 C ATOM 399 C HIS A 24 2.960 0.402 -16.119 1.00 31.35 C ATOM 400 O HIS A 24 2.288 1.391 -15.823 1.00 33.55 O ATOM 401 CB HIS A 24 1.733 -1.530 -17.129 1.00 40.21 C ATOM 402 CG HIS A 24 0.824 -1.290 -15.963 1.00 74.04 C ATOM 403 ND1 HIS A 24 0.004 -0.185 -15.863 1.00 23.42 N ATOM 404 CD2 HIS A 24 0.606 -2.021 -14.845 1.00 72.23 C ATOM 405 CE1 HIS A 24 -0.677 -0.247 -14.733 1.00 3.45 C ATOM 406 NE2 HIS A 24 -0.330 -1.351 -14.097 1.00 34.43 N ATOM 0 H HIS A 24 4.074 -1.872 -17.884 1.00 33.04 H new ATOM 0 HA HIS A 24 2.229 0.307 -18.126 1.00 21.24 H new ATOM 0 HB2 HIS A 24 1.130 -1.713 -18.018 1.00 40.21 H new ATOM 0 HB3 HIS A 24 2.314 -2.434 -16.946 1.00 40.21 H new ATOM 0 HD2 HIS A 24 1.080 -2.957 -14.589 1.00 72.23 H new ATOM 0 HE1 HIS A 24 -1.396 0.482 -14.388 1.00 3.45 H new ATOM 0 HE2 HIS A 24 -0.698 -1.656 -13.196 1.00 34.43 H new ATOM 414 N LEU A 25 3.946 -0.056 -15.356 1.00 24.42 N ATOM 415 CA LEU A 25 4.305 0.591 -14.098 1.00 71.44 C ATOM 416 C LEU A 25 4.536 2.085 -14.301 1.00 62.43 C ATOM 417 O LEU A 25 4.060 2.909 -13.521 1.00 33.12 O ATOM 418 CB LEU A 25 5.560 -0.056 -13.509 1.00 52.11 C ATOM 419 CG LEU A 25 5.327 -1.237 -12.566 1.00 73.15 C ATOM 420 CD1 LEU A 25 4.029 -1.950 -12.914 1.00 41.35 C ATOM 421 CD2 LEU A 25 6.500 -2.204 -12.623 1.00 63.20 C ATOM 0 H LEU A 25 4.512 -0.873 -15.586 1.00 24.42 H new ATOM 0 HA LEU A 25 3.476 0.462 -13.402 1.00 71.44 H new ATOM 0 HB2 LEU A 25 6.191 -0.393 -14.332 1.00 52.11 H new ATOM 0 HB3 LEU A 25 6.120 0.708 -12.970 1.00 52.11 H new ATOM 0 HG LEU A 25 5.246 -0.854 -11.549 1.00 73.15 H new ATOM 0 HD11 LEU A 25 3.880 -2.788 -12.233 1.00 41.35 H new ATOM 0 HD12 LEU A 25 3.195 -1.254 -12.821 1.00 41.35 H new ATOM 0 HD13 LEU A 25 4.080 -2.320 -13.938 1.00 41.35 H new ATOM 0 HD21 LEU A 25 6.317 -3.038 -11.946 1.00 63.20 H new ATOM 0 HD22 LEU A 25 6.612 -2.580 -13.640 1.00 63.20 H new ATOM 0 HD23 LEU A 25 7.412 -1.687 -12.324 1.00 63.20 H new ATOM 433 N PHE A 26 5.269 2.427 -15.356 1.00 30.22 N ATOM 434 CA PHE A 26 5.562 3.822 -15.663 1.00 25.14 C ATOM 435 C PHE A 26 4.292 4.667 -15.622 1.00 24.45 C ATOM 436 O PHE A 26 4.333 5.852 -15.290 1.00 34.53 O ATOM 437 CB PHE A 26 6.220 3.936 -17.039 1.00 61.04 C ATOM 438 CG PHE A 26 7.533 3.214 -17.138 1.00 64.22 C ATOM 439 CD1 PHE A 26 7.731 2.236 -18.099 1.00 74.44 C ATOM 440 CD2 PHE A 26 8.570 3.513 -16.269 1.00 65.24 C ATOM 441 CE1 PHE A 26 8.938 1.569 -18.193 1.00 50.33 C ATOM 442 CE2 PHE A 26 9.780 2.850 -16.359 1.00 1.32 C ATOM 443 CZ PHE A 26 9.964 1.876 -17.321 1.00 13.50 C ATOM 0 H PHE A 26 5.671 1.757 -16.012 1.00 30.22 H new ATOM 0 HA PHE A 26 6.251 4.197 -14.906 1.00 25.14 H new ATOM 0 HB2 PHE A 26 5.539 3.540 -17.792 1.00 61.04 H new ATOM 0 HB3 PHE A 26 6.375 4.989 -17.272 1.00 61.04 H new ATOM 0 HD1 PHE A 26 6.932 1.992 -18.783 1.00 74.44 H new ATOM 0 HD2 PHE A 26 8.432 4.272 -15.513 1.00 65.24 H new ATOM 0 HE1 PHE A 26 9.079 0.809 -18.947 1.00 50.33 H new ATOM 0 HE2 PHE A 26 10.581 3.094 -15.677 1.00 1.32 H new ATOM 0 HZ PHE A 26 10.908 1.356 -17.391 1.00 13.50 H new ATOM 453 N ASP A 27 3.167 4.048 -15.962 1.00 11.44 N ATOM 454 CA ASP A 27 1.884 4.742 -15.964 1.00 1.14 C ATOM 455 C ASP A 27 1.680 5.511 -14.662 1.00 1.11 C ATOM 456 O ASP A 27 1.364 6.701 -14.676 1.00 12.01 O ATOM 457 CB ASP A 27 0.742 3.746 -16.166 1.00 74.41 C ATOM 458 CG ASP A 27 -0.567 4.428 -16.513 1.00 61.23 C ATOM 459 OD1 ASP A 27 -0.818 4.653 -17.716 1.00 11.21 O ATOM 460 OD2 ASP A 27 -1.340 4.736 -15.583 1.00 33.44 O ATOM 0 H ASP A 27 3.117 3.068 -16.240 1.00 11.44 H new ATOM 0 HA ASP A 27 1.885 5.454 -16.789 1.00 1.14 H new ATOM 0 HB2 ASP A 27 1.008 3.050 -16.962 1.00 74.41 H new ATOM 0 HB3 ASP A 27 0.612 3.158 -15.258 1.00 74.41 H new ATOM 465 N ILE A 28 1.862 4.823 -13.540 1.00 2.43 N ATOM 466 CA ILE A 28 1.698 5.442 -12.230 1.00 61.01 C ATOM 467 C ILE A 28 3.047 5.819 -11.627 1.00 62.32 C ATOM 468 O ILE A 28 3.148 6.763 -10.846 1.00 15.45 O ATOM 469 CB ILE A 28 0.956 4.509 -11.256 1.00 34.33 C ATOM 470 CG1 ILE A 28 1.878 3.378 -10.795 1.00 41.13 C ATOM 471 CG2 ILE A 28 -0.296 3.945 -11.912 1.00 65.42 C ATOM 472 CD1 ILE A 28 1.189 2.354 -9.921 1.00 72.23 C ATOM 0 H ILE A 28 2.123 3.837 -13.511 1.00 2.43 H new ATOM 0 HA ILE A 28 1.105 6.344 -12.379 1.00 61.01 H new ATOM 0 HB ILE A 28 0.656 5.086 -10.382 1.00 34.33 H new ATOM 0 HG12 ILE A 28 2.291 2.877 -11.671 1.00 41.13 H new ATOM 0 HG13 ILE A 28 2.718 3.805 -10.247 1.00 41.13 H new ATOM 0 HG21 ILE A 28 -0.809 3.287 -11.211 1.00 65.42 H new ATOM 0 HG22 ILE A 28 -0.959 4.763 -12.194 1.00 65.42 H new ATOM 0 HG23 ILE A 28 -0.018 3.380 -12.802 1.00 65.42 H new ATOM 0 HD11 ILE A 28 1.903 1.583 -9.632 1.00 72.23 H new ATOM 0 HD12 ILE A 28 0.800 2.841 -9.027 1.00 72.23 H new ATOM 0 HD13 ILE A 28 0.367 1.899 -10.473 1.00 72.23 H new ATOM 484 N GLY A 29 4.084 5.073 -11.998 1.00 0.40 N ATOM 485 CA GLY A 29 5.414 5.346 -11.486 1.00 22.33 C ATOM 486 C GLY A 29 5.813 4.396 -10.373 1.00 52.05 C ATOM 487 O GLY A 29 6.658 4.725 -9.542 1.00 33.14 O ATOM 0 H GLY A 29 4.026 4.285 -12.643 1.00 0.40 H new ATOM 0 HA2 GLY A 29 6.136 5.271 -12.299 1.00 22.33 H new ATOM 0 HA3 GLY A 29 5.455 6.371 -11.117 1.00 22.33 H new ATOM 491 N GLU A 30 5.202 3.215 -10.358 1.00 12.40 N ATOM 492 CA GLU A 30 5.497 2.217 -9.337 1.00 72.22 C ATOM 493 C GLU A 30 6.984 1.875 -9.324 1.00 1.20 C ATOM 494 O GLU A 30 7.685 2.144 -8.348 1.00 14.13 O ATOM 495 CB GLU A 30 4.674 0.950 -9.579 1.00 35.23 C ATOM 496 CG GLU A 30 3.858 0.515 -8.373 1.00 13.12 C ATOM 497 CD GLU A 30 4.714 0.278 -7.144 1.00 30.30 C ATOM 498 OE1 GLU A 30 4.249 0.591 -6.028 1.00 52.00 O ATOM 499 OE2 GLU A 30 5.848 -0.221 -7.298 1.00 4.31 O ATOM 0 H GLU A 30 4.501 2.927 -11.040 1.00 12.40 H new ATOM 0 HA GLU A 30 5.230 2.637 -8.367 1.00 72.22 H new ATOM 0 HB2 GLU A 30 4.002 1.119 -10.420 1.00 35.23 H new ATOM 0 HB3 GLU A 30 5.345 0.140 -9.865 1.00 35.23 H new ATOM 0 HG2 GLU A 30 3.112 1.277 -8.150 1.00 13.12 H new ATOM 0 HG3 GLU A 30 3.317 -0.399 -8.616 1.00 13.12 H new ATOM 506 N ILE A 31 7.458 1.281 -10.414 1.00 22.03 N ATOM 507 CA ILE A 31 8.861 0.903 -10.528 1.00 3.11 C ATOM 508 C ILE A 31 9.579 1.760 -11.566 1.00 34.51 C ATOM 509 O ILE A 31 9.083 1.955 -12.676 1.00 63.55 O ATOM 510 CB ILE A 31 9.015 -0.581 -10.909 1.00 24.35 C ATOM 511 CG1 ILE A 31 8.368 -1.472 -9.847 1.00 31.54 C ATOM 512 CG2 ILE A 31 10.485 -0.934 -11.079 1.00 64.45 C ATOM 513 CD1 ILE A 31 8.932 -1.265 -8.458 1.00 73.44 C ATOM 0 H ILE A 31 6.891 1.051 -11.230 1.00 22.03 H new ATOM 0 HA ILE A 31 9.312 1.067 -9.550 1.00 3.11 H new ATOM 0 HB ILE A 31 8.508 -0.752 -11.859 1.00 24.35 H new ATOM 0 HG12 ILE A 31 7.295 -1.279 -9.827 1.00 31.54 H new ATOM 0 HG13 ILE A 31 8.499 -2.516 -10.132 1.00 31.54 H new ATOM 0 HG21 ILE A 31 10.578 -1.986 -11.348 1.00 64.45 H new ATOM 0 HG22 ILE A 31 10.918 -0.318 -11.867 1.00 64.45 H new ATOM 0 HG23 ILE A 31 11.014 -0.751 -10.144 1.00 64.45 H new ATOM 0 HD11 ILE A 31 8.426 -1.929 -7.757 1.00 73.44 H new ATOM 0 HD12 ILE A 31 9.999 -1.486 -8.462 1.00 73.44 H new ATOM 0 HD13 ILE A 31 8.777 -0.230 -8.153 1.00 73.44 H new ATOM 525 N THR A 32 10.750 2.268 -11.198 1.00 4.41 N ATOM 526 CA THR A 32 11.537 3.104 -12.097 1.00 21.54 C ATOM 527 C THR A 32 12.392 2.254 -13.030 1.00 21.45 C ATOM 528 O THR A 32 12.596 1.063 -12.790 1.00 54.12 O ATOM 529 CB THR A 32 12.452 4.065 -11.314 1.00 34.31 C ATOM 530 OG1 THR A 32 13.485 3.327 -10.652 1.00 10.35 O ATOM 531 CG2 THR A 32 11.653 4.859 -10.291 1.00 60.13 C ATOM 0 H THR A 32 11.175 2.116 -10.283 1.00 4.41 H new ATOM 0 HA THR A 32 10.830 3.687 -12.687 1.00 21.54 H new ATOM 0 HB THR A 32 12.901 4.762 -12.021 1.00 34.31 H new ATOM 0 HG1 THR A 32 14.144 3.949 -10.279 1.00 10.35 H new ATOM 0 HG21 THR A 32 12.320 5.531 -9.750 1.00 60.13 H new ATOM 0 HG22 THR A 32 10.886 5.442 -10.801 1.00 60.13 H new ATOM 0 HG23 THR A 32 11.180 4.174 -9.588 1.00 60.13 H new ATOM 539 N LYS A 33 12.892 2.872 -14.094 1.00 52.01 N ATOM 540 CA LYS A 33 13.727 2.173 -15.063 1.00 44.34 C ATOM 541 C LYS A 33 14.931 1.531 -14.381 1.00 41.22 C ATOM 542 O LYS A 33 15.425 0.494 -14.822 1.00 42.24 O ATOM 543 CB LYS A 33 14.200 3.140 -16.151 1.00 40.41 C ATOM 544 CG LYS A 33 13.125 3.486 -17.167 1.00 71.41 C ATOM 545 CD LYS A 33 12.359 4.735 -16.766 1.00 3.31 C ATOM 546 CE LYS A 33 13.275 5.947 -16.682 1.00 51.02 C ATOM 547 NZ LYS A 33 12.763 7.086 -17.494 1.00 1.05 N ATOM 0 H LYS A 33 12.733 3.857 -14.307 1.00 52.01 H new ATOM 0 HA LYS A 33 13.128 1.386 -15.520 1.00 44.34 H new ATOM 0 HB2 LYS A 33 14.553 4.058 -15.681 1.00 40.41 H new ATOM 0 HB3 LYS A 33 15.051 2.701 -16.671 1.00 40.41 H new ATOM 0 HG2 LYS A 33 13.583 3.637 -18.145 1.00 71.41 H new ATOM 0 HG3 LYS A 33 12.433 2.650 -17.265 1.00 71.41 H new ATOM 0 HD2 LYS A 33 11.567 4.926 -17.490 1.00 3.31 H new ATOM 0 HD3 LYS A 33 11.877 4.574 -15.802 1.00 3.31 H new ATOM 0 HE2 LYS A 33 13.372 6.257 -15.642 1.00 51.02 H new ATOM 0 HE3 LYS A 33 14.272 5.674 -17.028 1.00 51.02 H new ATOM 0 HZ1 LYS A 33 13.415 7.892 -17.411 1.00 1.05 H new ATOM 0 HZ2 LYS A 33 12.694 6.798 -18.491 1.00 1.05 H new ATOM 0 HZ3 LYS A 33 11.822 7.364 -17.148 1.00 1.05 H new ATOM 561 N GLU A 34 15.397 2.154 -13.303 1.00 34.01 N ATOM 562 CA GLU A 34 16.542 1.641 -12.560 1.00 41.54 C ATOM 563 C GLU A 34 16.372 0.156 -12.255 1.00 10.14 C ATOM 564 O GLU A 34 17.340 -0.605 -12.259 1.00 62.31 O ATOM 565 CB GLU A 34 16.725 2.424 -11.258 1.00 65.32 C ATOM 566 CG GLU A 34 17.550 1.687 -10.216 1.00 70.43 C ATOM 567 CD GLU A 34 18.444 2.614 -9.417 1.00 1.33 C ATOM 568 OE1 GLU A 34 19.681 2.475 -9.515 1.00 44.32 O ATOM 569 OE2 GLU A 34 17.907 3.478 -8.693 1.00 2.42 O ATOM 0 H GLU A 34 15.000 3.014 -12.925 1.00 34.01 H new ATOM 0 HA GLU A 34 17.430 1.767 -13.179 1.00 41.54 H new ATOM 0 HB2 GLU A 34 17.204 3.377 -11.481 1.00 65.32 H new ATOM 0 HB3 GLU A 34 15.745 2.651 -10.839 1.00 65.32 H new ATOM 0 HG2 GLU A 34 16.882 1.158 -9.537 1.00 70.43 H new ATOM 0 HG3 GLU A 34 18.163 0.934 -10.710 1.00 70.43 H new ATOM 576 N LEU A 35 15.135 -0.249 -11.989 1.00 21.02 N ATOM 577 CA LEU A 35 14.836 -1.643 -11.680 1.00 24.10 C ATOM 578 C LEU A 35 14.739 -2.474 -12.955 1.00 71.51 C ATOM 579 O LEU A 35 15.352 -3.536 -13.064 1.00 62.53 O ATOM 580 CB LEU A 35 13.529 -1.743 -10.891 1.00 44.34 C ATOM 581 CG LEU A 35 13.613 -2.453 -9.540 1.00 3.21 C ATOM 582 CD1 LEU A 35 14.350 -1.589 -8.528 1.00 21.21 C ATOM 583 CD2 LEU A 35 12.221 -2.801 -9.033 1.00 64.42 C ATOM 0 H LEU A 35 14.323 0.368 -11.981 1.00 21.02 H new ATOM 0 HA LEU A 35 15.650 -2.037 -11.072 1.00 24.10 H new ATOM 0 HB2 LEU A 35 13.150 -0.735 -10.726 1.00 44.34 H new ATOM 0 HB3 LEU A 35 12.795 -2.263 -11.507 1.00 44.34 H new ATOM 0 HG LEU A 35 14.172 -3.379 -9.672 1.00 3.21 H new ATOM 0 HD11 LEU A 35 14.400 -2.111 -7.572 1.00 21.21 H new ATOM 0 HD12 LEU A 35 15.360 -1.390 -8.886 1.00 21.21 H new ATOM 0 HD13 LEU A 35 13.819 -0.646 -8.399 1.00 21.21 H new ATOM 0 HD21 LEU A 35 12.300 -3.306 -8.070 1.00 64.42 H new ATOM 0 HD22 LEU A 35 11.637 -1.888 -8.917 1.00 64.42 H new ATOM 0 HD23 LEU A 35 11.727 -3.459 -9.748 1.00 64.42 H new ATOM 595 N TYR A 36 13.966 -1.983 -13.917 1.00 61.44 N ATOM 596 CA TYR A 36 13.788 -2.681 -15.185 1.00 41.04 C ATOM 597 C TYR A 36 15.136 -3.033 -15.807 1.00 70.13 C ATOM 598 O TYR A 36 15.294 -4.092 -16.415 1.00 72.41 O ATOM 599 CB TYR A 36 12.976 -1.821 -16.155 1.00 34.01 C ATOM 600 CG TYR A 36 13.201 -2.170 -17.609 1.00 31.13 C ATOM 601 CD1 TYR A 36 13.004 -3.466 -18.071 1.00 0.32 C ATOM 602 CD2 TYR A 36 13.612 -1.205 -18.520 1.00 35.11 C ATOM 603 CE1 TYR A 36 13.209 -3.790 -19.398 1.00 3.30 C ATOM 604 CE2 TYR A 36 13.818 -1.520 -19.849 1.00 52.41 C ATOM 605 CZ TYR A 36 13.616 -2.813 -20.283 1.00 74.13 C ATOM 606 OH TYR A 36 13.821 -3.131 -21.606 1.00 44.33 O ATOM 0 H TYR A 36 13.453 -1.105 -13.843 1.00 61.44 H new ATOM 0 HA TYR A 36 13.246 -3.606 -14.988 1.00 41.04 H new ATOM 0 HB2 TYR A 36 11.916 -1.930 -15.924 1.00 34.01 H new ATOM 0 HB3 TYR A 36 13.230 -0.773 -15.998 1.00 34.01 H new ATOM 0 HD1 TYR A 36 12.685 -4.233 -17.381 1.00 0.32 H new ATOM 0 HD2 TYR A 36 13.773 -0.192 -18.183 1.00 35.11 H new ATOM 0 HE1 TYR A 36 13.052 -4.802 -19.741 1.00 3.30 H new ATOM 0 HE2 TYR A 36 14.136 -0.757 -20.545 1.00 52.41 H new ATOM 0 HH TYR A 36 14.104 -2.330 -22.095 1.00 44.33 H new ATOM 616 N ILE A 37 16.105 -2.137 -15.650 1.00 73.40 N ATOM 617 CA ILE A 37 17.440 -2.353 -16.194 1.00 33.31 C ATOM 618 C ILE A 37 18.273 -3.236 -15.271 1.00 62.02 C ATOM 619 O ILE A 37 18.819 -4.253 -15.697 1.00 25.24 O ATOM 620 CB ILE A 37 18.179 -1.021 -16.417 1.00 0.22 C ATOM 621 CG1 ILE A 37 17.562 -0.261 -17.593 1.00 3.21 C ATOM 622 CG2 ILE A 37 19.660 -1.271 -16.659 1.00 1.21 C ATOM 623 CD1 ILE A 37 16.973 1.077 -17.205 1.00 43.54 C ATOM 0 H ILE A 37 15.990 -1.255 -15.151 1.00 73.40 H new ATOM 0 HA ILE A 37 17.313 -2.853 -17.154 1.00 33.31 H new ATOM 0 HB ILE A 37 18.076 -0.410 -15.520 1.00 0.22 H new ATOM 0 HG12 ILE A 37 18.325 -0.106 -18.355 1.00 3.21 H new ATOM 0 HG13 ILE A 37 16.782 -0.875 -18.043 1.00 3.21 H new ATOM 0 HG21 ILE A 37 20.169 -0.320 -16.815 1.00 1.21 H new ATOM 0 HG22 ILE A 37 20.090 -1.775 -15.793 1.00 1.21 H new ATOM 0 HG23 ILE A 37 19.784 -1.898 -17.542 1.00 1.21 H new ATOM 0 HD11 ILE A 37 16.554 1.560 -18.088 1.00 43.54 H new ATOM 0 HD12 ILE A 37 16.187 0.928 -16.465 1.00 43.54 H new ATOM 0 HD13 ILE A 37 17.754 1.709 -16.782 1.00 43.54 H new ATOM 635 N GLU A 38 18.364 -2.840 -14.005 1.00 43.14 N ATOM 636 CA GLU A 38 19.131 -3.596 -13.022 1.00 74.42 C ATOM 637 C GLU A 38 18.726 -5.068 -13.032 1.00 51.21 C ATOM 638 O GLU A 38 19.554 -5.950 -13.263 1.00 3.21 O ATOM 639 CB GLU A 38 18.928 -3.010 -11.624 1.00 11.24 C ATOM 640 CG GLU A 38 19.810 -1.807 -11.335 1.00 12.34 C ATOM 641 CD GLU A 38 21.203 -2.200 -10.884 1.00 44.31 C ATOM 642 OE1 GLU A 38 22.181 -1.699 -11.478 1.00 64.10 O ATOM 643 OE2 GLU A 38 21.316 -3.007 -9.939 1.00 22.44 O ATOM 0 H GLU A 38 17.916 -2.001 -13.637 1.00 43.14 H new ATOM 0 HA GLU A 38 20.186 -3.525 -13.288 1.00 74.42 H new ATOM 0 HB2 GLU A 38 17.884 -2.720 -11.509 1.00 11.24 H new ATOM 0 HB3 GLU A 38 19.128 -3.783 -10.882 1.00 11.24 H new ATOM 0 HG2 GLU A 38 19.883 -1.191 -12.231 1.00 12.34 H new ATOM 0 HG3 GLU A 38 19.342 -1.195 -10.564 1.00 12.34 H new ATOM 650 N LEU A 39 17.447 -5.325 -12.780 1.00 24.15 N ATOM 651 CA LEU A 39 16.931 -6.689 -12.758 1.00 63.45 C ATOM 652 C LEU A 39 17.173 -7.384 -14.095 1.00 53.30 C ATOM 653 O LEU A 39 17.443 -8.584 -14.143 1.00 2.43 O ATOM 654 CB LEU A 39 15.436 -6.685 -12.436 1.00 20.12 C ATOM 655 CG LEU A 39 15.069 -6.598 -10.954 1.00 24.31 C ATOM 656 CD1 LEU A 39 15.686 -5.359 -10.323 1.00 71.41 C ATOM 657 CD2 LEU A 39 13.558 -6.593 -10.778 1.00 11.22 C ATOM 0 H LEU A 39 16.749 -4.607 -12.588 1.00 24.15 H new ATOM 0 HA LEU A 39 17.462 -7.240 -11.981 1.00 63.45 H new ATOM 0 HB2 LEU A 39 14.975 -5.844 -12.954 1.00 20.12 H new ATOM 0 HB3 LEU A 39 14.994 -7.593 -12.847 1.00 20.12 H new ATOM 0 HG LEU A 39 15.470 -7.476 -10.448 1.00 24.31 H new ATOM 0 HD11 LEU A 39 15.414 -5.314 -9.268 1.00 71.41 H new ATOM 0 HD12 LEU A 39 16.771 -5.405 -10.416 1.00 71.41 H new ATOM 0 HD13 LEU A 39 15.316 -4.469 -10.832 1.00 71.41 H new ATOM 0 HD21 LEU A 39 13.315 -6.531 -9.717 1.00 11.22 H new ATOM 0 HD22 LEU A 39 13.134 -5.734 -11.298 1.00 11.22 H new ATOM 0 HD23 LEU A 39 13.140 -7.511 -11.192 1.00 11.22 H new ATOM 669 N SER A 40 17.075 -6.620 -15.179 1.00 30.23 N ATOM 670 CA SER A 40 17.281 -7.162 -16.517 1.00 22.23 C ATOM 671 C SER A 40 18.683 -7.748 -16.655 1.00 70.14 C ATOM 672 O SER A 40 18.856 -8.966 -16.708 1.00 44.31 O ATOM 673 CB SER A 40 17.065 -6.074 -17.570 1.00 14.32 C ATOM 674 OG SER A 40 15.745 -6.117 -18.084 1.00 12.11 O ATOM 0 H SER A 40 16.854 -5.624 -15.157 1.00 30.23 H new ATOM 0 HA SER A 40 16.555 -7.959 -16.675 1.00 22.23 H new ATOM 0 HB2 SER A 40 17.256 -5.095 -17.130 1.00 14.32 H new ATOM 0 HB3 SER A 40 17.780 -6.203 -18.383 1.00 14.32 H new ATOM 0 HG SER A 40 15.199 -5.436 -17.640 1.00 12.11 H new ATOM 680 N SER A 41 19.681 -6.872 -16.714 1.00 13.20 N ATOM 681 CA SER A 41 21.068 -7.301 -16.850 1.00 53.35 C ATOM 682 C SER A 41 21.281 -8.039 -18.168 1.00 72.43 C ATOM 683 O SER A 41 22.025 -9.018 -18.231 1.00 20.13 O ATOM 684 CB SER A 41 21.463 -8.201 -15.678 1.00 40.14 C ATOM 685 OG SER A 41 22.871 -8.337 -15.592 1.00 51.00 O ATOM 0 H SER A 41 19.555 -5.861 -16.670 1.00 13.20 H new ATOM 0 HA SER A 41 21.700 -6.413 -16.845 1.00 53.35 H new ATOM 0 HB2 SER A 41 21.077 -7.783 -14.748 1.00 40.14 H new ATOM 0 HB3 SER A 41 21.006 -9.183 -15.799 1.00 40.14 H new ATOM 0 HG SER A 41 23.223 -8.649 -16.452 1.00 51.00 H new ATOM 691 N ASP A 42 20.622 -7.563 -19.219 1.00 70.40 N ATOM 692 CA ASP A 42 20.739 -8.177 -20.537 1.00 11.12 C ATOM 693 C ASP A 42 21.053 -7.128 -21.599 1.00 15.42 C ATOM 694 O ASP A 42 21.025 -5.926 -21.327 1.00 70.43 O ATOM 695 CB ASP A 42 19.448 -8.914 -20.896 1.00 71.11 C ATOM 696 CG ASP A 42 19.704 -10.329 -21.377 1.00 53.35 C ATOM 697 OD1 ASP A 42 18.919 -11.230 -21.015 1.00 21.33 O ATOM 698 OD2 ASP A 42 20.688 -10.534 -22.118 1.00 30.12 O ATOM 0 H ASP A 42 20.001 -6.754 -19.184 1.00 70.40 H new ATOM 0 HA ASP A 42 21.560 -8.893 -20.506 1.00 11.12 H new ATOM 0 HB2 ASP A 42 18.795 -8.942 -20.024 1.00 71.11 H new ATOM 0 HB3 ASP A 42 18.920 -8.359 -21.672 1.00 71.11 H new ATOM 703 N LEU A 43 21.352 -7.589 -22.808 1.00 54.53 N ATOM 704 CA LEU A 43 21.672 -6.690 -23.912 1.00 12.11 C ATOM 705 C LEU A 43 20.652 -6.825 -25.038 1.00 32.31 C ATOM 706 O LEU A 43 19.556 -6.268 -24.967 1.00 65.33 O ATOM 707 CB LEU A 43 23.076 -6.983 -24.443 1.00 3.53 C ATOM 708 CG LEU A 43 24.088 -5.842 -24.328 1.00 24.11 C ATOM 709 CD1 LEU A 43 24.822 -5.911 -22.998 1.00 20.44 C ATOM 710 CD2 LEU A 43 25.075 -5.886 -25.486 1.00 13.31 C ATOM 0 H LEU A 43 21.380 -8.580 -23.049 1.00 54.53 H new ATOM 0 HA LEU A 43 21.638 -5.667 -23.537 1.00 12.11 H new ATOM 0 HB2 LEU A 43 23.471 -7.848 -23.910 1.00 3.53 H new ATOM 0 HB3 LEU A 43 22.994 -7.265 -25.493 1.00 3.53 H new ATOM 0 HG LEU A 43 23.547 -4.897 -24.373 1.00 24.11 H new ATOM 0 HD11 LEU A 43 25.538 -5.091 -22.934 1.00 20.44 H new ATOM 0 HD12 LEU A 43 24.104 -5.830 -22.182 1.00 20.44 H new ATOM 0 HD13 LEU A 43 25.351 -6.861 -22.923 1.00 20.44 H new ATOM 0 HD21 LEU A 43 25.788 -5.067 -25.388 1.00 13.31 H new ATOM 0 HD22 LEU A 43 25.610 -6.836 -25.473 1.00 13.31 H new ATOM 0 HD23 LEU A 43 24.535 -5.787 -26.428 1.00 13.31 H new TER 722 LEU A 43