USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 377 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -113:sc= -2.12! (180deg=-5.05!) USER MOD Single : A 12 ASN : amide:sc= -1.21 K(o=-1.2,f=-3.5!) USER MOD Single : A 13 SER OG : rot -34:sc= -1.15 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 91:sc= 1.28 USER MOD Single : A 19 THR OG1 : rot -52:sc= 0.151 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -119:sc= 0 (180deg=-0.357) USER MOD Single : A 43 LYS NZ :NH3+ -173:sc= -0.279 (180deg=-0.364) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -112:sc= 1.01 USER MOD Single : A 47 SER OG : rot 105:sc= 0.842 USER MOD Single : A 48 LYS NZ :NH3+ -159:sc= -0.0166 (180deg=-0.145) USER MOD Single : A 50 SER OG : rot -38:sc= 0.0904 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 35.895 -29.168 -13.365 1.00 0.00 N ATOM 2 CA ALA A 1 36.421 -30.306 -14.169 1.00 0.00 C ATOM 3 C ALA A 1 35.538 -31.532 -13.980 1.00 0.00 C ATOM 4 O ALA A 1 35.605 -32.203 -12.950 1.00 0.00 O ATOM 5 CB ALA A 1 37.858 -30.645 -13.759 1.00 0.00 C ATOM 0 H1 ALA A 1 36.504 -28.336 -13.501 1.00 0.00 H new ATOM 0 H2 ALA A 1 34.928 -28.943 -13.674 1.00 0.00 H new ATOM 0 H3 ALA A 1 35.885 -29.429 -12.358 1.00 0.00 H new ATOM 0 HA ALA A 1 36.416 -30.011 -15.218 1.00 0.00 H new ATOM 0 HB1 ALA A 1 38.221 -31.479 -14.360 1.00 0.00 H new ATOM 0 HB2 ALA A 1 38.497 -29.777 -13.920 1.00 0.00 H new ATOM 0 HB3 ALA A 1 37.880 -30.921 -12.705 1.00 0.00 H new ATOM 13 N GLU A 2 34.712 -31.822 -14.980 1.00 0.00 N ATOM 14 CA GLU A 2 33.815 -32.972 -14.923 1.00 0.00 C ATOM 15 C GLU A 2 32.743 -32.762 -13.862 1.00 0.00 C ATOM 16 O GLU A 2 32.467 -33.656 -13.061 1.00 0.00 O ATOM 17 CB GLU A 2 34.611 -34.235 -14.613 1.00 0.00 C ATOM 18 CG GLU A 2 33.949 -35.469 -15.219 1.00 0.00 C ATOM 19 CD GLU A 2 34.877 -36.119 -16.236 1.00 0.00 C ATOM 20 OE1 GLU A 2 35.714 -36.953 -15.831 1.00 0.00 O ATOM 21 OE2 GLU A 2 34.768 -35.792 -17.436 1.00 0.00 O ATOM 0 H GLU A 2 34.645 -31.277 -15.840 1.00 0.00 H new ATOM 0 HA GLU A 2 33.328 -33.082 -15.892 1.00 0.00 H new ATOM 0 HB2 GLU A 2 35.624 -34.134 -15.003 1.00 0.00 H new ATOM 0 HB3 GLU A 2 34.696 -34.358 -13.533 1.00 0.00 H new ATOM 0 HG2 GLU A 2 33.704 -36.182 -14.432 1.00 0.00 H new ATOM 0 HG3 GLU A 2 33.011 -35.189 -15.699 1.00 0.00 H new ATOM 28 N GLY A 3 32.142 -31.577 -13.857 1.00 0.00 N ATOM 29 CA GLY A 3 31.100 -31.253 -12.891 1.00 0.00 C ATOM 30 C GLY A 3 30.663 -29.800 -13.028 1.00 0.00 C ATOM 31 O GLY A 3 31.182 -29.061 -13.864 1.00 0.00 O ATOM 0 H GLY A 3 32.359 -30.825 -14.511 1.00 0.00 H new ATOM 0 HA2 GLY A 3 30.243 -31.910 -13.040 1.00 0.00 H new ATOM 0 HA3 GLY A 3 31.467 -31.433 -11.880 1.00 0.00 H new ATOM 35 N ASP A 4 29.704 -29.399 -12.200 1.00 0.00 N ATOM 36 CA ASP A 4 29.189 -28.032 -12.223 1.00 0.00 C ATOM 37 C ASP A 4 28.762 -27.603 -10.825 1.00 0.00 C ATOM 38 O ASP A 4 27.613 -27.219 -10.609 1.00 0.00 O ATOM 39 CB ASP A 4 28.003 -27.939 -13.177 1.00 0.00 C ATOM 40 CG ASP A 4 27.897 -26.535 -13.754 1.00 0.00 C ATOM 41 OD1 ASP A 4 28.885 -25.775 -13.657 1.00 0.00 O ATOM 42 OD2 ASP A 4 26.829 -26.194 -14.303 1.00 0.00 O ATOM 0 H ASP A 4 29.266 -30.001 -11.503 1.00 0.00 H new ATOM 0 HA ASP A 4 29.980 -27.367 -12.568 1.00 0.00 H new ATOM 0 HB2 ASP A 4 28.119 -28.663 -13.984 1.00 0.00 H new ATOM 0 HB3 ASP A 4 27.083 -28.193 -12.650 1.00 0.00 H new ATOM 47 N ASP A 5 29.692 -27.671 -9.878 1.00 0.00 N ATOM 48 CA ASP A 5 29.412 -27.290 -8.500 1.00 0.00 C ATOM 49 C ASP A 5 30.656 -27.463 -7.635 1.00 0.00 C ATOM 50 O ASP A 5 30.977 -28.572 -7.211 1.00 0.00 O ATOM 51 CB ASP A 5 28.274 -28.143 -7.946 1.00 0.00 C ATOM 52 CG ASP A 5 27.601 -27.428 -6.783 1.00 0.00 C ATOM 53 OD1 ASP A 5 27.246 -26.240 -6.938 1.00 0.00 O ATOM 54 OD2 ASP A 5 27.428 -28.056 -5.717 1.00 0.00 O ATOM 0 H ASP A 5 30.648 -27.987 -10.041 1.00 0.00 H new ATOM 0 HA ASP A 5 29.117 -26.241 -8.482 1.00 0.00 H new ATOM 0 HB2 ASP A 5 27.544 -28.343 -8.731 1.00 0.00 H new ATOM 0 HB3 ASP A 5 28.660 -29.107 -7.616 1.00 0.00 H new ATOM 59 N PRO A 6 31.376 -26.361 -7.361 1.00 0.00 N ATOM 60 CA PRO A 6 32.592 -26.394 -6.540 1.00 0.00 C ATOM 61 C PRO A 6 32.280 -26.415 -5.048 1.00 0.00 C ATOM 62 O PRO A 6 33.111 -26.821 -4.236 1.00 0.00 O ATOM 63 CB PRO A 6 33.322 -25.114 -6.919 1.00 0.00 C ATOM 64 CG PRO A 6 32.268 -24.173 -7.417 1.00 0.00 C ATOM 65 CD PRO A 6 31.066 -24.997 -7.824 1.00 0.00 C ATOM 0 HA PRO A 6 33.179 -27.295 -6.720 1.00 0.00 H new ATOM 0 HB2 PRO A 6 33.846 -24.694 -6.060 1.00 0.00 H new ATOM 0 HB3 PRO A 6 34.071 -25.304 -7.688 1.00 0.00 H new ATOM 0 HG2 PRO A 6 31.996 -23.459 -6.640 1.00 0.00 H new ATOM 0 HG3 PRO A 6 32.640 -23.596 -8.264 1.00 0.00 H new ATOM 0 HD2 PRO A 6 30.153 -24.620 -7.363 1.00 0.00 H new ATOM 0 HD3 PRO A 6 30.914 -24.970 -8.903 1.00 0.00 H new ATOM 73 N ALA A 7 31.078 -25.967 -4.692 1.00 0.00 N ATOM 74 CA ALA A 7 30.652 -25.924 -3.294 1.00 0.00 C ATOM 75 C ALA A 7 31.364 -24.800 -2.540 1.00 0.00 C ATOM 76 O ALA A 7 31.192 -24.656 -1.329 1.00 0.00 O ATOM 77 CB ALA A 7 30.932 -27.263 -2.615 1.00 0.00 C ATOM 0 H ALA A 7 30.380 -25.628 -5.354 1.00 0.00 H new ATOM 0 HA ALA A 7 29.580 -25.729 -3.273 1.00 0.00 H new ATOM 0 HB1 ALA A 7 30.610 -27.218 -1.575 1.00 0.00 H new ATOM 0 HB2 ALA A 7 30.386 -28.053 -3.130 1.00 0.00 H new ATOM 0 HB3 ALA A 7 32.000 -27.475 -2.655 1.00 0.00 H new ATOM 83 N LYS A 8 32.159 -24.003 -3.253 1.00 0.00 N ATOM 84 CA LYS A 8 32.885 -22.900 -2.643 1.00 0.00 C ATOM 85 C LYS A 8 32.497 -21.592 -3.336 1.00 0.00 C ATOM 86 O LYS A 8 32.072 -20.636 -2.687 1.00 0.00 O ATOM 87 CB LYS A 8 34.400 -23.180 -2.741 1.00 0.00 C ATOM 88 CG LYS A 8 35.251 -21.915 -2.959 1.00 0.00 C ATOM 89 CD LYS A 8 36.721 -22.113 -2.532 1.00 0.00 C ATOM 90 CE LYS A 8 37.233 -23.546 -2.753 1.00 0.00 C ATOM 91 NZ LYS A 8 36.803 -24.086 -4.076 1.00 0.00 N ATOM 0 H LYS A 8 32.314 -24.105 -4.256 1.00 0.00 H new ATOM 0 HA LYS A 8 32.627 -22.804 -1.588 1.00 0.00 H new ATOM 0 HB2 LYS A 8 34.729 -23.675 -1.827 1.00 0.00 H new ATOM 0 HB3 LYS A 8 34.580 -23.874 -3.562 1.00 0.00 H new ATOM 0 HG2 LYS A 8 35.216 -21.634 -4.012 1.00 0.00 H new ATOM 0 HG3 LYS A 8 34.820 -21.089 -2.394 1.00 0.00 H new ATOM 0 HD2 LYS A 8 37.350 -21.420 -3.090 1.00 0.00 H new ATOM 0 HD3 LYS A 8 36.823 -21.857 -1.477 1.00 0.00 H new ATOM 0 HE2 LYS A 8 38.321 -23.558 -2.691 1.00 0.00 H new ATOM 0 HE3 LYS A 8 36.862 -24.192 -1.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 36.132 -24.867 -3.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 36.343 -23.332 -4.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 37.634 -24.435 -4.595 1.00 0.00 H new ATOM 105 N ALA A 9 32.645 -21.561 -4.658 1.00 0.00 N ATOM 106 CA ALA A 9 32.310 -20.376 -5.442 1.00 0.00 C ATOM 107 C ALA A 9 30.887 -19.925 -5.136 1.00 0.00 C ATOM 108 O ALA A 9 30.672 -18.827 -4.622 1.00 0.00 O ATOM 109 CB ALA A 9 32.451 -20.681 -6.930 1.00 0.00 C ATOM 0 H ALA A 9 32.995 -22.344 -5.209 1.00 0.00 H new ATOM 0 HA ALA A 9 32.997 -19.573 -5.175 1.00 0.00 H new ATOM 0 HB1 ALA A 9 32.199 -19.792 -7.509 1.00 0.00 H new ATOM 0 HB2 ALA A 9 33.478 -20.976 -7.145 1.00 0.00 H new ATOM 0 HB3 ALA A 9 31.776 -21.493 -7.200 1.00 0.00 H new ATOM 115 N ALA A 10 29.919 -20.778 -5.454 1.00 0.00 N ATOM 116 CA ALA A 10 28.514 -20.466 -5.211 1.00 0.00 C ATOM 117 C ALA A 10 28.299 -20.115 -3.744 1.00 0.00 C ATOM 118 O ALA A 10 27.758 -19.058 -3.421 1.00 0.00 O ATOM 119 CB ALA A 10 27.642 -21.657 -5.595 1.00 0.00 C ATOM 0 H ALA A 10 30.081 -21.690 -5.880 1.00 0.00 H new ATOM 0 HA ALA A 10 28.234 -19.608 -5.822 1.00 0.00 H new ATOM 0 HB1 ALA A 10 26.595 -21.416 -5.411 1.00 0.00 H new ATOM 0 HB2 ALA A 10 27.781 -21.884 -6.652 1.00 0.00 H new ATOM 0 HB3 ALA A 10 27.926 -22.523 -4.997 1.00 0.00 H new ATOM 125 N PHE A 11 28.731 -21.007 -2.860 1.00 0.00 N ATOM 126 CA PHE A 11 28.590 -20.792 -1.423 1.00 0.00 C ATOM 127 C PHE A 11 29.162 -19.434 -1.038 1.00 0.00 C ATOM 128 O PHE A 11 28.657 -18.769 -0.133 1.00 0.00 O ATOM 129 CB PHE A 11 29.312 -21.896 -0.658 1.00 0.00 C ATOM 130 CG PHE A 11 28.695 -22.165 0.701 1.00 0.00 C ATOM 131 CD1 PHE A 11 27.503 -22.874 0.793 1.00 0.00 C ATOM 132 CD2 PHE A 11 29.312 -21.707 1.862 1.00 0.00 C ATOM 133 CE1 PHE A 11 26.935 -23.121 2.031 1.00 0.00 C ATOM 134 CE2 PHE A 11 28.739 -21.958 3.098 1.00 0.00 C ATOM 135 CZ PHE A 11 27.552 -22.664 3.182 1.00 0.00 C ATOM 0 H PHE A 11 29.182 -21.886 -3.112 1.00 0.00 H new ATOM 0 HA PHE A 11 27.531 -20.815 -1.166 1.00 0.00 H new ATOM 0 HB2 PHE A 11 29.295 -22.812 -1.248 1.00 0.00 H new ATOM 0 HB3 PHE A 11 30.358 -21.619 -0.529 1.00 0.00 H new ATOM 0 HD1 PHE A 11 27.019 -23.233 -0.103 1.00 0.00 H new ATOM 0 HD2 PHE A 11 30.238 -21.155 1.799 1.00 0.00 H new ATOM 0 HE1 PHE A 11 26.008 -23.672 2.099 1.00 0.00 H new ATOM 0 HE2 PHE A 11 29.219 -21.602 3.997 1.00 0.00 H new ATOM 0 HZ PHE A 11 27.107 -22.858 4.147 1.00 0.00 H new ATOM 145 N ASN A 12 30.217 -19.026 -1.734 1.00 0.00 N ATOM 146 CA ASN A 12 30.861 -17.744 -1.472 1.00 0.00 C ATOM 147 C ASN A 12 30.007 -16.607 -2.018 1.00 0.00 C ATOM 148 O ASN A 12 29.907 -15.542 -1.408 1.00 0.00 O ATOM 149 CB ASN A 12 32.244 -17.712 -2.119 1.00 0.00 C ATOM 150 CG ASN A 12 32.923 -16.376 -1.847 1.00 0.00 C ATOM 151 OD1 ASN A 12 32.399 -15.319 -2.196 1.00 0.00 O ATOM 152 ND2 ASN A 12 34.094 -16.424 -1.220 1.00 0.00 N ATOM 0 H ASN A 12 30.645 -19.566 -2.486 1.00 0.00 H new ATOM 0 HA ASN A 12 30.969 -17.619 -0.395 1.00 0.00 H new ATOM 0 HB2 ASN A 12 32.855 -18.525 -1.727 1.00 0.00 H new ATOM 0 HB3 ASN A 12 32.154 -17.870 -3.194 1.00 0.00 H new ATOM 0 HD21 ASN A 12 34.596 -15.561 -1.010 1.00 0.00 H new ATOM 0 HD22 ASN A 12 34.491 -17.324 -0.949 1.00 0.00 H new ATOM 159 N SER A 13 29.390 -16.843 -3.170 1.00 0.00 N ATOM 160 CA SER A 13 28.540 -15.846 -3.809 1.00 0.00 C ATOM 161 C SER A 13 27.303 -15.577 -2.962 1.00 0.00 C ATOM 162 O SER A 13 26.726 -14.490 -3.013 1.00 0.00 O ATOM 163 CB SER A 13 28.117 -16.336 -5.188 1.00 0.00 C ATOM 164 OG SER A 13 28.920 -17.434 -5.594 1.00 0.00 O ATOM 0 H SER A 13 29.463 -17.722 -3.683 1.00 0.00 H new ATOM 0 HA SER A 13 29.106 -14.920 -3.909 1.00 0.00 H new ATOM 0 HB2 SER A 13 27.068 -16.632 -5.169 1.00 0.00 H new ATOM 0 HB3 SER A 13 28.206 -15.526 -5.911 1.00 0.00 H new ATOM 0 HG SER A 13 29.829 -17.321 -5.245 1.00 0.00 H new ATOM 170 N LEU A 14 26.891 -16.578 -2.191 1.00 0.00 N ATOM 171 CA LEU A 14 25.712 -16.455 -1.341 1.00 0.00 C ATOM 172 C LEU A 14 26.000 -15.550 -0.148 1.00 0.00 C ATOM 173 O LEU A 14 25.102 -14.882 0.366 1.00 0.00 O ATOM 174 CB LEU A 14 25.278 -17.840 -0.855 1.00 0.00 C ATOM 175 CG LEU A 14 24.141 -17.750 0.184 1.00 0.00 C ATOM 176 CD1 LEU A 14 22.904 -17.056 -0.403 1.00 0.00 C ATOM 177 CD2 LEU A 14 23.757 -19.138 0.719 1.00 0.00 C ATOM 0 H LEU A 14 27.356 -17.484 -2.137 1.00 0.00 H new ATOM 0 HA LEU A 14 24.907 -16.009 -1.925 1.00 0.00 H new ATOM 0 HB2 LEU A 14 24.948 -18.437 -1.705 1.00 0.00 H new ATOM 0 HB3 LEU A 14 26.132 -18.356 -0.416 1.00 0.00 H new ATOM 0 HG LEU A 14 24.515 -17.152 1.015 1.00 0.00 H new ATOM 0 HD11 LEU A 14 22.121 -17.008 0.353 1.00 0.00 H new ATOM 0 HD12 LEU A 14 23.168 -16.046 -0.717 1.00 0.00 H new ATOM 0 HD13 LEU A 14 22.544 -17.621 -1.263 1.00 0.00 H new ATOM 0 HD21 LEU A 14 22.953 -19.037 1.449 1.00 0.00 H new ATOM 0 HD22 LEU A 14 23.421 -19.766 -0.106 1.00 0.00 H new ATOM 0 HD23 LEU A 14 24.624 -19.597 1.195 1.00 0.00 H new ATOM 189 N GLN A 15 27.253 -15.535 0.294 1.00 0.00 N ATOM 190 CA GLN A 15 27.649 -14.712 1.436 1.00 0.00 C ATOM 191 C GLN A 15 28.069 -13.323 0.966 1.00 0.00 C ATOM 192 O GLN A 15 27.645 -12.314 1.531 1.00 0.00 O ATOM 193 CB GLN A 15 28.796 -15.389 2.209 1.00 0.00 C ATOM 194 CG GLN A 15 29.444 -14.453 3.246 1.00 0.00 C ATOM 195 CD GLN A 15 30.236 -15.251 4.289 1.00 0.00 C ATOM 196 OE1 GLN A 15 29.818 -15.347 5.443 1.00 0.00 O ATOM 197 NE2 GLN A 15 31.375 -15.825 3.896 1.00 0.00 N ATOM 0 H GLN A 15 28.010 -16.080 -0.118 1.00 0.00 H new ATOM 0 HA GLN A 15 26.795 -14.607 2.105 1.00 0.00 H new ATOM 0 HB2 GLN A 15 28.415 -16.276 2.714 1.00 0.00 H new ATOM 0 HB3 GLN A 15 29.556 -15.725 1.504 1.00 0.00 H new ATOM 0 HG2 GLN A 15 30.106 -13.749 2.742 1.00 0.00 H new ATOM 0 HG3 GLN A 15 28.672 -13.865 3.742 1.00 0.00 H new ATOM 0 HE21 GLN A 15 31.691 -15.724 2.931 1.00 0.00 H new ATOM 0 HE22 GLN A 15 31.930 -16.365 4.560 1.00 0.00 H new ATOM 206 N ALA A 16 28.901 -13.276 -0.068 1.00 0.00 N ATOM 207 CA ALA A 16 29.372 -12.005 -0.610 1.00 0.00 C ATOM 208 C ALA A 16 28.197 -11.109 -0.980 1.00 0.00 C ATOM 209 O ALA A 16 28.333 -9.889 -1.057 1.00 0.00 O ATOM 210 CB ALA A 16 30.250 -12.248 -1.834 1.00 0.00 C ATOM 0 H ALA A 16 29.263 -14.100 -0.547 1.00 0.00 H new ATOM 0 HA ALA A 16 29.962 -11.503 0.157 1.00 0.00 H new ATOM 0 HB1 ALA A 16 30.595 -11.293 -2.229 1.00 0.00 H new ATOM 0 HB2 ALA A 16 31.110 -12.855 -1.550 1.00 0.00 H new ATOM 0 HB3 ALA A 16 29.673 -12.770 -2.598 1.00 0.00 H new ATOM 216 N SER A 17 27.043 -11.724 -1.202 1.00 0.00 N ATOM 217 CA SER A 17 25.835 -10.988 -1.560 1.00 0.00 C ATOM 218 C SER A 17 25.451 -10.033 -0.436 1.00 0.00 C ATOM 219 O SER A 17 25.231 -8.844 -0.667 1.00 0.00 O ATOM 220 CB SER A 17 24.693 -11.961 -1.828 1.00 0.00 C ATOM 221 OG SER A 17 24.913 -12.656 -3.047 1.00 0.00 O ATOM 0 H SER A 17 26.917 -12.734 -1.140 1.00 0.00 H new ATOM 0 HA SER A 17 26.029 -10.410 -2.464 1.00 0.00 H new ATOM 0 HB2 SER A 17 24.612 -12.672 -1.006 1.00 0.00 H new ATOM 0 HB3 SER A 17 23.748 -11.419 -1.876 1.00 0.00 H new ATOM 0 HG SER A 17 25.405 -13.484 -2.867 1.00 0.00 H new ATOM 227 N ALA A 18 25.375 -10.560 0.782 1.00 0.00 N ATOM 228 CA ALA A 18 25.021 -9.752 1.945 1.00 0.00 C ATOM 229 C ALA A 18 26.043 -8.641 2.137 1.00 0.00 C ATOM 230 O ALA A 18 25.691 -7.511 2.478 1.00 0.00 O ATOM 231 CB ALA A 18 24.965 -10.627 3.194 1.00 0.00 C ATOM 0 H ALA A 18 25.554 -11.543 0.990 1.00 0.00 H new ATOM 0 HA ALA A 18 24.039 -9.308 1.780 1.00 0.00 H new ATOM 0 HB1 ALA A 18 24.700 -10.014 4.056 1.00 0.00 H new ATOM 0 HB2 ALA A 18 24.215 -11.407 3.059 1.00 0.00 H new ATOM 0 HB3 ALA A 18 25.940 -11.086 3.361 1.00 0.00 H new ATOM 237 N THR A 19 27.310 -8.970 1.911 1.00 0.00 N ATOM 238 CA THR A 19 28.392 -7.999 2.053 1.00 0.00 C ATOM 239 C THR A 19 28.757 -7.411 0.692 1.00 0.00 C ATOM 240 O THR A 19 29.899 -7.010 0.464 1.00 0.00 O ATOM 241 CB THR A 19 29.615 -8.658 2.708 1.00 0.00 C ATOM 242 OG1 THR A 19 30.482 -7.655 3.214 1.00 0.00 O ATOM 243 CG2 THR A 19 30.383 -9.559 1.728 1.00 0.00 C ATOM 0 H THR A 19 27.615 -9.902 1.629 1.00 0.00 H new ATOM 0 HA THR A 19 28.054 -7.187 2.697 1.00 0.00 H new ATOM 0 HB THR A 19 29.254 -9.289 3.520 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.681 -7.007 2.506 1.00 0.00 H new ATOM 0 HG21 THR A 19 31.239 -10.003 2.236 1.00 0.00 H new ATOM 0 HG22 THR A 19 29.725 -10.350 1.368 1.00 0.00 H new ATOM 0 HG23 THR A 19 30.731 -8.964 0.883 1.00 0.00 H new ATOM 251 N GLU A 20 27.781 -7.373 -0.212 1.00 0.00 N ATOM 252 CA GLU A 20 27.998 -6.847 -1.558 1.00 0.00 C ATOM 253 C GLU A 20 27.835 -5.335 -1.589 1.00 0.00 C ATOM 254 O GLU A 20 28.359 -4.659 -2.474 1.00 0.00 O ATOM 255 CB GLU A 20 27.015 -7.495 -2.531 1.00 0.00 C ATOM 256 CG GLU A 20 27.562 -7.526 -3.959 1.00 0.00 C ATOM 257 CD GLU A 20 26.430 -7.766 -4.949 1.00 0.00 C ATOM 258 OE1 GLU A 20 25.618 -8.685 -4.713 1.00 0.00 O ATOM 259 OE2 GLU A 20 26.356 -7.033 -5.958 1.00 0.00 O ATOM 0 H GLU A 20 26.831 -7.701 -0.037 1.00 0.00 H new ATOM 0 HA GLU A 20 29.019 -7.085 -1.857 1.00 0.00 H new ATOM 0 HB2 GLU A 20 26.797 -8.512 -2.204 1.00 0.00 H new ATOM 0 HB3 GLU A 20 26.073 -6.946 -2.515 1.00 0.00 H new ATOM 0 HG2 GLU A 20 28.060 -6.584 -4.186 1.00 0.00 H new ATOM 0 HG3 GLU A 20 28.310 -8.313 -4.053 1.00 0.00 H new ATOM 266 N TYR A 21 27.107 -4.813 -0.618 1.00 0.00 N ATOM 267 CA TYR A 21 26.869 -3.375 -0.521 1.00 0.00 C ATOM 268 C TYR A 21 27.967 -2.711 0.305 1.00 0.00 C ATOM 269 O TYR A 21 28.232 -1.518 0.162 1.00 0.00 O ATOM 270 CB TYR A 21 25.502 -3.109 0.108 1.00 0.00 C ATOM 271 CG TYR A 21 24.387 -3.080 -0.912 1.00 0.00 C ATOM 272 CD1 TYR A 21 24.178 -1.943 -1.676 1.00 0.00 C ATOM 273 CD2 TYR A 21 23.571 -4.188 -1.088 1.00 0.00 C ATOM 274 CE1 TYR A 21 23.156 -1.915 -2.611 1.00 0.00 C ATOM 275 CE2 TYR A 21 22.550 -4.155 -2.024 1.00 0.00 C ATOM 276 CZ TYR A 21 22.349 -3.020 -2.781 1.00 0.00 C ATOM 277 OH TYR A 21 21.335 -2.991 -3.710 1.00 0.00 O ATOM 0 H TYR A 21 26.667 -5.362 0.120 1.00 0.00 H new ATOM 0 HA TYR A 21 26.883 -2.950 -1.525 1.00 0.00 H new ATOM 0 HB2 TYR A 21 25.291 -3.880 0.849 1.00 0.00 H new ATOM 0 HB3 TYR A 21 25.529 -2.157 0.638 1.00 0.00 H new ATOM 0 HD1 TYR A 21 24.812 -1.079 -1.543 1.00 0.00 H new ATOM 0 HD2 TYR A 21 23.732 -5.076 -0.495 1.00 0.00 H new ATOM 0 HE1 TYR A 21 22.992 -1.029 -3.206 1.00 0.00 H new ATOM 0 HE2 TYR A 21 21.913 -5.016 -2.160 1.00 0.00 H new ATOM 0 HH TYR A 21 20.862 -3.849 -3.705 1.00 0.00 H new ATOM 287 N ILE A 22 28.599 -3.494 1.174 1.00 0.00 N ATOM 288 CA ILE A 22 29.670 -2.999 2.039 1.00 0.00 C ATOM 289 C ILE A 22 31.020 -3.089 1.317 1.00 0.00 C ATOM 290 O ILE A 22 31.828 -2.163 1.375 1.00 0.00 O ATOM 291 CB ILE A 22 29.685 -3.823 3.347 1.00 0.00 C ATOM 292 CG1 ILE A 22 28.468 -3.468 4.258 1.00 0.00 C ATOM 293 CG2 ILE A 22 31.027 -3.648 4.104 1.00 0.00 C ATOM 294 CD1 ILE A 22 27.134 -3.417 3.499 1.00 0.00 C ATOM 0 H ILE A 22 28.387 -4.484 1.300 1.00 0.00 H new ATOM 0 HA ILE A 22 29.492 -1.951 2.282 1.00 0.00 H new ATOM 0 HB ILE A 22 29.593 -4.875 3.075 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.395 -4.205 5.058 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.646 -2.502 4.730 1.00 0.00 H new ATOM 0 HG21 ILE A 22 31.008 -4.239 5.020 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.848 -3.985 3.471 1.00 0.00 H new ATOM 0 HG23 ILE A 22 31.169 -2.597 4.354 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.331 -3.165 4.191 1.00 0.00 H new ATOM 0 HD12 ILE A 22 27.189 -2.660 2.717 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.934 -4.390 3.049 1.00 0.00 H new ATOM 306 N GLY A 23 31.260 -4.213 0.651 1.00 0.00 N ATOM 307 CA GLY A 23 32.511 -4.448 -0.076 1.00 0.00 C ATOM 308 C GLY A 23 33.010 -3.195 -0.793 1.00 0.00 C ATOM 309 O GLY A 23 34.214 -2.986 -0.923 1.00 0.00 O ATOM 0 H GLY A 23 30.598 -4.987 0.597 1.00 0.00 H new ATOM 0 HA2 GLY A 23 33.274 -4.793 0.621 1.00 0.00 H new ATOM 0 HA3 GLY A 23 32.361 -5.245 -0.804 1.00 0.00 H new ATOM 313 N TYR A 24 32.084 -2.368 -1.267 1.00 0.00 N ATOM 314 CA TYR A 24 32.447 -1.145 -1.982 1.00 0.00 C ATOM 315 C TYR A 24 33.340 -0.256 -1.125 1.00 0.00 C ATOM 316 O TYR A 24 34.138 0.523 -1.648 1.00 0.00 O ATOM 317 CB TYR A 24 31.192 -0.375 -2.377 1.00 0.00 C ATOM 318 CG TYR A 24 30.561 -0.897 -3.652 1.00 0.00 C ATOM 319 CD1 TYR A 24 31.168 -0.648 -4.874 1.00 0.00 C ATOM 320 CD2 TYR A 24 29.375 -1.622 -3.610 1.00 0.00 C ATOM 321 CE1 TYR A 24 30.595 -1.119 -6.043 1.00 0.00 C ATOM 322 CE2 TYR A 24 28.809 -2.092 -4.782 1.00 0.00 C ATOM 323 CZ TYR A 24 29.419 -1.837 -5.992 1.00 0.00 C ATOM 324 OH TYR A 24 28.852 -2.304 -7.155 1.00 0.00 O ATOM 0 H TYR A 24 31.080 -2.519 -1.171 1.00 0.00 H new ATOM 0 HA TYR A 24 32.997 -1.431 -2.879 1.00 0.00 H new ATOM 0 HB2 TYR A 24 30.465 -0.433 -1.567 1.00 0.00 H new ATOM 0 HB3 TYR A 24 31.442 0.678 -2.505 1.00 0.00 H new ATOM 0 HD1 TYR A 24 32.089 -0.086 -4.914 1.00 0.00 H new ATOM 0 HD2 TYR A 24 28.896 -1.818 -2.662 1.00 0.00 H new ATOM 0 HE1 TYR A 24 31.069 -0.924 -6.994 1.00 0.00 H new ATOM 0 HE2 TYR A 24 27.890 -2.658 -4.749 1.00 0.00 H new ATOM 0 HH TYR A 24 28.028 -2.791 -6.945 1.00 0.00 H new ATOM 334 N ALA A 25 33.196 -0.364 0.190 1.00 0.00 N ATOM 335 CA ALA A 25 33.984 0.446 1.116 1.00 0.00 C ATOM 336 C ALA A 25 35.434 -0.031 1.187 1.00 0.00 C ATOM 337 O ALA A 25 36.262 0.599 1.845 1.00 0.00 O ATOM 338 CB ALA A 25 33.356 0.398 2.506 1.00 0.00 C ATOM 0 H ALA A 25 32.542 -1.004 0.641 1.00 0.00 H new ATOM 0 HA ALA A 25 33.986 1.471 0.747 1.00 0.00 H new ATOM 0 HB1 ALA A 25 33.947 1.003 3.193 1.00 0.00 H new ATOM 0 HB2 ALA A 25 32.340 0.789 2.460 1.00 0.00 H new ATOM 0 HB3 ALA A 25 33.332 -0.633 2.859 1.00 0.00 H new ATOM 344 N TRP A 26 35.745 -1.142 0.521 1.00 0.00 N ATOM 345 CA TRP A 26 37.098 -1.680 0.534 1.00 0.00 C ATOM 346 C TRP A 26 37.921 -1.119 -0.616 1.00 0.00 C ATOM 347 O TRP A 26 39.028 -0.622 -0.414 1.00 0.00 O ATOM 348 CB TRP A 26 37.046 -3.197 0.443 1.00 0.00 C ATOM 349 CG TRP A 26 37.282 -3.852 1.765 1.00 0.00 C ATOM 350 CD1 TRP A 26 36.339 -4.141 2.706 1.00 0.00 C ATOM 351 CD2 TRP A 26 38.544 -4.289 2.303 1.00 0.00 C ATOM 352 NE1 TRP A 26 36.948 -4.730 3.776 1.00 0.00 N ATOM 353 CE2 TRP A 26 38.290 -4.837 3.567 1.00 0.00 C ATOM 354 CE3 TRP A 26 39.859 -4.271 1.837 1.00 0.00 C ATOM 355 CZ2 TRP A 26 39.300 -5.357 4.360 1.00 0.00 C ATOM 356 CZ3 TRP A 26 40.877 -4.791 2.625 1.00 0.00 C ATOM 357 CH2 TRP A 26 40.599 -5.328 3.876 1.00 0.00 C ATOM 0 H TRP A 26 35.079 -1.683 -0.031 1.00 0.00 H new ATOM 0 HA TRP A 26 37.577 -1.386 1.468 1.00 0.00 H new ATOM 0 HB2 TRP A 26 36.074 -3.503 0.057 1.00 0.00 H new ATOM 0 HB3 TRP A 26 37.795 -3.542 -0.270 1.00 0.00 H new ATOM 0 HD1 TRP A 26 35.282 -3.937 2.619 1.00 0.00 H new ATOM 0 HE1 TRP A 26 36.465 -5.047 4.617 1.00 0.00 H new ATOM 0 HE3 TRP A 26 40.084 -3.854 0.867 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 39.081 -5.775 5.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 41.894 -4.778 2.262 1.00 0.00 H new ATOM 0 HH2 TRP A 26 41.403 -5.727 4.477 1.00 0.00 H new ATOM 368 N ALA A 27 37.382 -1.210 -1.828 1.00 0.00 N ATOM 369 CA ALA A 27 38.078 -0.719 -3.013 1.00 0.00 C ATOM 370 C ALA A 27 38.603 0.693 -2.783 1.00 0.00 C ATOM 371 O ALA A 27 39.591 1.106 -3.393 1.00 0.00 O ATOM 372 CB ALA A 27 37.139 -0.736 -4.216 1.00 0.00 C ATOM 0 H ALA A 27 36.466 -1.619 -2.015 1.00 0.00 H new ATOM 0 HA ALA A 27 38.925 -1.375 -3.211 1.00 0.00 H new ATOM 0 HB1 ALA A 27 37.668 -0.368 -5.095 1.00 0.00 H new ATOM 0 HB2 ALA A 27 36.799 -1.755 -4.398 1.00 0.00 H new ATOM 0 HB3 ALA A 27 36.279 -0.097 -4.015 1.00 0.00 H new ATOM 378 N MET A 28 37.942 1.429 -1.894 1.00 0.00 N ATOM 379 CA MET A 28 38.347 2.795 -1.577 1.00 0.00 C ATOM 380 C MET A 28 39.558 2.772 -0.652 1.00 0.00 C ATOM 381 O MET A 28 40.521 3.511 -0.856 1.00 0.00 O ATOM 382 CB MET A 28 37.195 3.549 -0.903 1.00 0.00 C ATOM 383 CG MET A 28 36.461 4.494 -1.865 1.00 0.00 C ATOM 384 SD MET A 28 37.568 5.641 -2.703 1.00 0.00 S ATOM 385 CE MET A 28 36.885 5.619 -4.369 1.00 0.00 C ATOM 0 H MET A 28 37.124 1.102 -1.380 1.00 0.00 H new ATOM 0 HA MET A 28 38.609 3.307 -2.503 1.00 0.00 H new ATOM 0 HB2 MET A 28 36.485 2.830 -0.495 1.00 0.00 H new ATOM 0 HB3 MET A 28 37.585 4.124 -0.063 1.00 0.00 H new ATOM 0 HG2 MET A 28 35.927 3.903 -2.609 1.00 0.00 H new ATOM 0 HG3 MET A 28 35.713 5.060 -1.310 1.00 0.00 H new ATOM 0 HE1 MET A 28 37.465 6.283 -5.009 1.00 0.00 H new ATOM 0 HE2 MET A 28 36.927 4.605 -4.766 1.00 0.00 H new ATOM 0 HE3 MET A 28 35.849 5.955 -4.342 1.00 0.00 H new ATOM 395 N VAL A 29 39.505 1.917 0.364 1.00 0.00 N ATOM 396 CA VAL A 29 40.595 1.791 1.320 1.00 0.00 C ATOM 397 C VAL A 29 41.835 1.224 0.638 1.00 0.00 C ATOM 398 O VAL A 29 42.961 1.471 1.072 1.00 0.00 O ATOM 399 CB VAL A 29 40.163 0.883 2.466 1.00 0.00 C ATOM 400 CG1 VAL A 29 41.303 0.691 3.456 1.00 0.00 C ATOM 401 CG2 VAL A 29 38.938 1.458 3.169 1.00 0.00 C ATOM 0 H VAL A 29 38.714 1.299 0.545 1.00 0.00 H new ATOM 0 HA VAL A 29 40.840 2.777 1.715 1.00 0.00 H new ATOM 0 HB VAL A 29 39.900 -0.090 2.052 1.00 0.00 H new ATOM 0 HG11 VAL A 29 40.975 0.040 4.267 1.00 0.00 H new ATOM 0 HG12 VAL A 29 42.154 0.237 2.948 1.00 0.00 H new ATOM 0 HG13 VAL A 29 41.598 1.658 3.864 1.00 0.00 H new ATOM 0 HG21 VAL A 29 38.643 0.797 3.984 1.00 0.00 H new ATOM 0 HG22 VAL A 29 39.177 2.443 3.569 1.00 0.00 H new ATOM 0 HG23 VAL A 29 38.117 1.545 2.457 1.00 0.00 H new ATOM 411 N VAL A 30 41.622 0.466 -0.432 1.00 0.00 N ATOM 412 CA VAL A 30 42.711 -0.136 -1.179 1.00 0.00 C ATOM 413 C VAL A 30 43.444 0.926 -1.992 1.00 0.00 C ATOM 414 O VAL A 30 44.655 0.839 -2.196 1.00 0.00 O ATOM 415 CB VAL A 30 42.142 -1.214 -2.096 1.00 0.00 C ATOM 416 CG1 VAL A 30 43.227 -1.781 -2.998 1.00 0.00 C ATOM 417 CG2 VAL A 30 41.496 -2.326 -1.275 1.00 0.00 C ATOM 0 H VAL A 30 40.695 0.255 -0.801 1.00 0.00 H new ATOM 0 HA VAL A 30 43.426 -0.586 -0.490 1.00 0.00 H new ATOM 0 HB VAL A 30 41.378 -0.759 -2.726 1.00 0.00 H new ATOM 0 HG11 VAL A 30 42.799 -2.548 -3.644 1.00 0.00 H new ATOM 0 HG12 VAL A 30 43.645 -0.982 -3.611 1.00 0.00 H new ATOM 0 HG13 VAL A 30 44.016 -2.220 -2.387 1.00 0.00 H new ATOM 0 HG21 VAL A 30 41.095 -3.087 -1.945 1.00 0.00 H new ATOM 0 HG22 VAL A 30 42.243 -2.776 -0.620 1.00 0.00 H new ATOM 0 HG23 VAL A 30 40.688 -1.911 -0.672 1.00 0.00 H new ATOM 427 N VAL A 31 42.702 1.924 -2.457 1.00 0.00 N ATOM 428 CA VAL A 31 43.268 3.002 -3.251 1.00 0.00 C ATOM 429 C VAL A 31 43.991 4.009 -2.360 1.00 0.00 C ATOM 430 O VAL A 31 44.857 4.753 -2.823 1.00 0.00 O ATOM 431 CB VAL A 31 42.146 3.679 -4.034 1.00 0.00 C ATOM 432 CG1 VAL A 31 42.643 4.934 -4.734 1.00 0.00 C ATOM 433 CG2 VAL A 31 41.550 2.706 -5.049 1.00 0.00 C ATOM 0 H VAL A 31 41.698 2.007 -2.295 1.00 0.00 H new ATOM 0 HA VAL A 31 44.002 2.594 -3.947 1.00 0.00 H new ATOM 0 HB VAL A 31 41.370 3.974 -3.327 1.00 0.00 H new ATOM 0 HG11 VAL A 31 41.821 5.394 -5.283 1.00 0.00 H new ATOM 0 HG12 VAL A 31 43.023 5.638 -3.993 1.00 0.00 H new ATOM 0 HG13 VAL A 31 43.441 4.672 -5.428 1.00 0.00 H new ATOM 0 HG21 VAL A 31 40.751 3.200 -5.601 1.00 0.00 H new ATOM 0 HG22 VAL A 31 42.326 2.384 -5.744 1.00 0.00 H new ATOM 0 HG23 VAL A 31 41.147 1.838 -4.528 1.00 0.00 H new ATOM 443 N ILE A 32 43.634 4.027 -1.086 1.00 0.00 N ATOM 444 CA ILE A 32 44.247 4.944 -0.128 1.00 0.00 C ATOM 445 C ILE A 32 45.431 4.281 0.566 1.00 0.00 C ATOM 446 O ILE A 32 46.456 4.919 0.811 1.00 0.00 O ATOM 447 CB ILE A 32 43.215 5.376 0.909 1.00 0.00 C ATOM 448 CG1 ILE A 32 42.020 6.037 0.223 1.00 0.00 C ATOM 449 CG2 ILE A 32 43.838 6.326 1.928 1.00 0.00 C ATOM 450 CD1 ILE A 32 40.913 6.364 1.224 1.00 0.00 C ATOM 0 H ILE A 32 42.921 3.417 -0.687 1.00 0.00 H new ATOM 0 HA ILE A 32 44.606 5.821 -0.667 1.00 0.00 H new ATOM 0 HB ILE A 32 42.867 4.489 1.439 1.00 0.00 H new ATOM 0 HG12 ILE A 32 42.344 6.951 -0.275 1.00 0.00 H new ATOM 0 HG13 ILE A 32 41.630 5.374 -0.550 1.00 0.00 H new ATOM 0 HG21 ILE A 32 43.085 6.622 2.658 1.00 0.00 H new ATOM 0 HG22 ILE A 32 44.660 5.824 2.438 1.00 0.00 H new ATOM 0 HG23 ILE A 32 44.215 7.212 1.417 1.00 0.00 H new ATOM 0 HD11 ILE A 32 40.078 6.833 0.703 1.00 0.00 H new ATOM 0 HD12 ILE A 32 40.572 5.446 1.703 1.00 0.00 H new ATOM 0 HD13 ILE A 32 41.298 7.047 1.982 1.00 0.00 H new ATOM 462 N VAL A 33 45.284 2.999 0.884 1.00 0.00 N ATOM 463 CA VAL A 33 46.323 2.243 1.551 1.00 0.00 C ATOM 464 C VAL A 33 47.339 1.723 0.538 1.00 0.00 C ATOM 465 O VAL A 33 48.499 1.484 0.874 1.00 0.00 O ATOM 466 CB VAL A 33 45.666 1.088 2.304 1.00 0.00 C ATOM 467 CG1 VAL A 33 46.704 0.096 2.801 1.00 0.00 C ATOM 468 CG2 VAL A 33 44.836 1.616 3.470 1.00 0.00 C ATOM 0 H VAL A 33 44.441 2.461 0.684 1.00 0.00 H new ATOM 0 HA VAL A 33 46.859 2.882 2.253 1.00 0.00 H new ATOM 0 HB VAL A 33 45.006 0.567 1.610 1.00 0.00 H new ATOM 0 HG11 VAL A 33 46.207 -0.715 3.333 1.00 0.00 H new ATOM 0 HG12 VAL A 33 47.254 -0.310 1.952 1.00 0.00 H new ATOM 0 HG13 VAL A 33 47.397 0.601 3.474 1.00 0.00 H new ATOM 0 HG21 VAL A 33 44.375 0.780 3.996 1.00 0.00 H new ATOM 0 HG22 VAL A 33 45.481 2.165 4.156 1.00 0.00 H new ATOM 0 HG23 VAL A 33 44.059 2.280 3.092 1.00 0.00 H new ATOM 478 N GLY A 34 46.895 1.539 -0.701 1.00 0.00 N ATOM 479 CA GLY A 34 47.765 1.035 -1.758 1.00 0.00 C ATOM 480 C GLY A 34 48.912 1.998 -2.034 1.00 0.00 C ATOM 481 O GLY A 34 50.071 1.590 -2.102 1.00 0.00 O ATOM 0 H GLY A 34 45.938 1.731 -0.998 1.00 0.00 H new ATOM 0 HA2 GLY A 34 48.165 0.062 -1.471 1.00 0.00 H new ATOM 0 HA3 GLY A 34 47.185 0.885 -2.669 1.00 0.00 H new ATOM 485 N ALA A 35 48.589 3.281 -2.188 1.00 0.00 N ATOM 486 CA ALA A 35 49.605 4.299 -2.452 1.00 0.00 C ATOM 487 C ALA A 35 50.761 4.158 -1.467 1.00 0.00 C ATOM 488 O ALA A 35 51.896 4.527 -1.767 1.00 0.00 O ATOM 489 CB ALA A 35 48.992 5.693 -2.340 1.00 0.00 C ATOM 0 H ALA A 35 47.636 3.640 -2.135 1.00 0.00 H new ATOM 0 HA ALA A 35 49.986 4.159 -3.464 1.00 0.00 H new ATOM 0 HB1 ALA A 35 49.757 6.444 -2.538 1.00 0.00 H new ATOM 0 HB2 ALA A 35 48.186 5.795 -3.067 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.595 5.836 -1.335 1.00 0.00 H new ATOM 495 N THR A 36 50.460 3.617 -0.292 1.00 0.00 N ATOM 496 CA THR A 36 51.460 3.414 0.750 1.00 0.00 C ATOM 497 C THR A 36 52.223 2.112 0.506 1.00 0.00 C ATOM 498 O THR A 36 53.453 2.106 0.462 1.00 0.00 O ATOM 499 CB THR A 36 50.765 3.405 2.118 1.00 0.00 C ATOM 500 OG1 THR A 36 50.385 4.726 2.472 1.00 0.00 O ATOM 501 CG2 THR A 36 51.659 2.818 3.206 1.00 0.00 C ATOM 0 H THR A 36 49.522 3.308 -0.036 1.00 0.00 H new ATOM 0 HA THR A 36 52.185 4.228 0.730 1.00 0.00 H new ATOM 0 HB THR A 36 49.881 2.773 2.037 1.00 0.00 H new ATOM 0 HG1 THR A 36 49.940 4.716 3.345 1.00 0.00 H new ATOM 0 HG21 THR A 36 51.129 2.830 4.158 1.00 0.00 H new ATOM 0 HG22 THR A 36 51.919 1.791 2.949 1.00 0.00 H new ATOM 0 HG23 THR A 36 52.569 3.413 3.289 1.00 0.00 H new ATOM 509 N ILE A 37 51.494 1.010 0.346 1.00 0.00 N ATOM 510 CA ILE A 37 52.122 -0.285 0.107 1.00 0.00 C ATOM 511 C ILE A 37 53.068 -0.191 -1.082 1.00 0.00 C ATOM 512 O ILE A 37 54.058 -0.919 -1.162 1.00 0.00 O ATOM 513 CB ILE A 37 51.060 -1.349 -0.148 1.00 0.00 C ATOM 514 CG1 ILE A 37 50.138 -1.475 1.056 1.00 0.00 C ATOM 515 CG2 ILE A 37 51.709 -2.694 -0.463 1.00 0.00 C ATOM 516 CD1 ILE A 37 49.041 -2.506 0.807 1.00 0.00 C ATOM 0 H ILE A 37 50.475 0.988 0.377 1.00 0.00 H new ATOM 0 HA ILE A 37 52.692 -0.569 0.992 1.00 0.00 H new ATOM 0 HB ILE A 37 50.468 -1.044 -1.011 1.00 0.00 H new ATOM 0 HG12 ILE A 37 50.718 -1.762 1.933 1.00 0.00 H new ATOM 0 HG13 ILE A 37 49.688 -0.507 1.275 1.00 0.00 H new ATOM 0 HG21 ILE A 37 50.934 -3.439 -0.642 1.00 0.00 H new ATOM 0 HG22 ILE A 37 52.332 -2.598 -1.352 1.00 0.00 H new ATOM 0 HG23 ILE A 37 52.325 -3.007 0.380 1.00 0.00 H new ATOM 0 HD11 ILE A 37 48.399 -2.573 1.685 1.00 0.00 H new ATOM 0 HD12 ILE A 37 48.447 -2.204 -0.055 1.00 0.00 H new ATOM 0 HD13 ILE A 37 49.493 -3.479 0.613 1.00 0.00 H new ATOM 528 N GLY A 38 52.762 0.720 -2.001 1.00 0.00 N ATOM 529 CA GLY A 38 53.590 0.925 -3.183 1.00 0.00 C ATOM 530 C GLY A 38 55.016 1.223 -2.775 1.00 0.00 C ATOM 531 O GLY A 38 55.963 0.601 -3.256 1.00 0.00 O ATOM 0 H GLY A 38 51.945 1.329 -1.949 1.00 0.00 H new ATOM 0 HA2 GLY A 38 53.562 0.037 -3.814 1.00 0.00 H new ATOM 0 HA3 GLY A 38 53.193 1.749 -3.776 1.00 0.00 H new ATOM 535 N ILE A 39 55.154 2.189 -1.884 1.00 0.00 N ATOM 536 CA ILE A 39 56.452 2.602 -1.391 1.00 0.00 C ATOM 537 C ILE A 39 57.064 1.514 -0.514 1.00 0.00 C ATOM 538 O ILE A 39 58.177 1.058 -0.772 1.00 0.00 O ATOM 539 CB ILE A 39 56.294 3.906 -0.617 1.00 0.00 C ATOM 540 CG1 ILE A 39 55.783 5.011 -1.540 1.00 0.00 C ATOM 541 CG2 ILE A 39 57.613 4.323 0.004 1.00 0.00 C ATOM 542 CD1 ILE A 39 54.714 5.857 -0.859 1.00 0.00 C ATOM 0 H ILE A 39 54.371 2.706 -1.484 1.00 0.00 H new ATOM 0 HA ILE A 39 57.129 2.764 -2.230 1.00 0.00 H new ATOM 0 HB ILE A 39 55.569 3.744 0.180 1.00 0.00 H new ATOM 0 HG12 ILE A 39 56.615 5.648 -1.842 1.00 0.00 H new ATOM 0 HG13 ILE A 39 55.374 4.568 -2.448 1.00 0.00 H new ATOM 0 HG21 ILE A 39 57.479 5.256 0.552 1.00 0.00 H new ATOM 0 HG22 ILE A 39 57.955 3.546 0.688 1.00 0.00 H new ATOM 0 HG23 ILE A 39 58.355 4.467 -0.781 1.00 0.00 H new ATOM 0 HD11 ILE A 39 54.373 6.633 -1.544 1.00 0.00 H new ATOM 0 HD12 ILE A 39 53.872 5.224 -0.580 1.00 0.00 H new ATOM 0 HD13 ILE A 39 55.131 6.320 0.035 1.00 0.00 H new ATOM 554 N LYS A 40 56.339 1.096 0.523 1.00 0.00 N ATOM 555 CA LYS A 40 56.831 0.056 1.428 1.00 0.00 C ATOM 556 C LYS A 40 57.376 -1.124 0.633 1.00 0.00 C ATOM 557 O LYS A 40 58.352 -1.757 1.034 1.00 0.00 O ATOM 558 CB LYS A 40 55.715 -0.415 2.357 1.00 0.00 C ATOM 559 CG LYS A 40 56.108 -0.307 3.835 1.00 0.00 C ATOM 560 CD LYS A 40 55.675 1.030 4.457 1.00 0.00 C ATOM 561 CE LYS A 40 56.266 2.252 3.738 1.00 0.00 C ATOM 562 NZ LYS A 40 55.456 3.473 4.006 1.00 0.00 N ATOM 0 H LYS A 40 55.415 1.458 0.757 1.00 0.00 H new ATOM 0 HA LYS A 40 57.635 0.478 2.030 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.819 0.179 2.177 1.00 0.00 H new ATOM 0 HB3 LYS A 40 55.463 -1.450 2.124 1.00 0.00 H new ATOM 0 HG2 LYS A 40 55.654 -1.128 4.390 1.00 0.00 H new ATOM 0 HG3 LYS A 40 57.188 -0.417 3.930 1.00 0.00 H new ATOM 0 HD2 LYS A 40 54.587 1.097 4.438 1.00 0.00 H new ATOM 0 HD3 LYS A 40 55.978 1.051 5.504 1.00 0.00 H new ATOM 0 HE2 LYS A 40 57.292 2.412 4.069 1.00 0.00 H new ATOM 0 HE3 LYS A 40 56.303 2.064 2.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 55.078 3.843 3.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 54.668 3.234 4.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 56.055 4.196 4.454 1.00 0.00 H new ATOM 576 N LEU A 41 56.741 -1.412 -0.498 1.00 0.00 N ATOM 577 CA LEU A 41 57.165 -2.514 -1.353 1.00 0.00 C ATOM 578 C LEU A 41 58.591 -2.283 -1.843 1.00 0.00 C ATOM 579 O LEU A 41 59.379 -3.222 -1.956 1.00 0.00 O ATOM 580 CB LEU A 41 56.219 -2.641 -2.545 1.00 0.00 C ATOM 581 CG LEU A 41 55.027 -3.546 -2.222 1.00 0.00 C ATOM 582 CD1 LEU A 41 54.104 -3.663 -3.431 1.00 0.00 C ATOM 583 CD2 LEU A 41 55.485 -4.934 -1.767 1.00 0.00 C ATOM 0 H LEU A 41 55.931 -0.898 -0.844 1.00 0.00 H new ATOM 0 HA LEU A 41 57.138 -3.438 -0.775 1.00 0.00 H new ATOM 0 HB2 LEU A 41 55.860 -1.653 -2.832 1.00 0.00 H new ATOM 0 HB3 LEU A 41 56.762 -3.044 -3.400 1.00 0.00 H new ATOM 0 HG LEU A 41 54.477 -3.089 -1.400 1.00 0.00 H new ATOM 0 HD11 LEU A 41 53.262 -4.310 -3.185 1.00 0.00 H new ATOM 0 HD12 LEU A 41 53.735 -2.674 -3.704 1.00 0.00 H new ATOM 0 HD13 LEU A 41 54.655 -4.089 -4.270 1.00 0.00 H new ATOM 0 HD21 LEU A 41 54.614 -5.550 -1.546 1.00 0.00 H new ATOM 0 HD22 LEU A 41 56.069 -5.402 -2.559 1.00 0.00 H new ATOM 0 HD23 LEU A 41 56.099 -4.839 -0.871 1.00 0.00 H new ATOM 595 N PHE A 42 58.915 -1.025 -2.133 1.00 0.00 N ATOM 596 CA PHE A 42 60.245 -0.663 -2.615 1.00 0.00 C ATOM 597 C PHE A 42 61.295 -0.910 -1.538 1.00 0.00 C ATOM 598 O PHE A 42 62.291 -1.593 -1.774 1.00 0.00 O ATOM 599 CB PHE A 42 60.264 0.805 -3.030 1.00 0.00 C ATOM 600 CG PHE A 42 61.579 1.224 -3.639 1.00 0.00 C ATOM 601 CD1 PHE A 42 61.893 0.852 -4.935 1.00 0.00 C ATOM 602 CD2 PHE A 42 62.475 1.979 -2.900 1.00 0.00 C ATOM 603 CE1 PHE A 42 63.102 1.236 -5.493 1.00 0.00 C ATOM 604 CE2 PHE A 42 63.683 2.362 -3.456 1.00 0.00 C ATOM 605 CZ PHE A 42 63.997 1.991 -4.753 1.00 0.00 C ATOM 0 H PHE A 42 58.273 -0.238 -2.042 1.00 0.00 H new ATOM 0 HA PHE A 42 60.481 -1.286 -3.478 1.00 0.00 H new ATOM 0 HB2 PHE A 42 59.463 0.985 -3.747 1.00 0.00 H new ATOM 0 HB3 PHE A 42 60.058 1.427 -2.159 1.00 0.00 H new ATOM 0 HD1 PHE A 42 61.196 0.262 -5.511 1.00 0.00 H new ATOM 0 HD2 PHE A 42 62.231 2.269 -1.889 1.00 0.00 H new ATOM 0 HE1 PHE A 42 63.346 0.947 -6.504 1.00 0.00 H new ATOM 0 HE2 PHE A 42 64.381 2.950 -2.879 1.00 0.00 H new ATOM 0 HZ PHE A 42 64.939 2.290 -5.187 1.00 0.00 H new ATOM 615 N LYS A 43 61.069 -0.343 -0.359 1.00 0.00 N ATOM 616 CA LYS A 43 61.992 -0.485 0.760 1.00 0.00 C ATOM 617 C LYS A 43 62.330 -1.951 1.020 1.00 0.00 C ATOM 618 O LYS A 43 63.372 -2.265 1.596 1.00 0.00 O ATOM 619 CB LYS A 43 61.368 0.139 1.992 1.00 0.00 C ATOM 620 CG LYS A 43 61.311 1.654 1.821 1.00 0.00 C ATOM 621 CD LYS A 43 62.289 2.379 2.766 1.00 0.00 C ATOM 622 CE LYS A 43 62.395 3.882 2.474 1.00 0.00 C ATOM 623 NZ LYS A 43 61.872 4.229 1.119 1.00 0.00 N ATOM 0 H LYS A 43 60.247 0.224 -0.153 1.00 0.00 H new ATOM 0 HA LYS A 43 62.924 0.025 0.516 1.00 0.00 H new ATOM 0 HB2 LYS A 43 60.365 -0.258 2.146 1.00 0.00 H new ATOM 0 HB3 LYS A 43 61.951 -0.116 2.877 1.00 0.00 H new ATOM 0 HG2 LYS A 43 61.547 1.911 0.788 1.00 0.00 H new ATOM 0 HG3 LYS A 43 60.296 2.003 2.013 1.00 0.00 H new ATOM 0 HD2 LYS A 43 61.964 2.236 3.797 1.00 0.00 H new ATOM 0 HD3 LYS A 43 63.276 1.926 2.677 1.00 0.00 H new ATOM 0 HE2 LYS A 43 61.840 4.438 3.230 1.00 0.00 H new ATOM 0 HE3 LYS A 43 63.437 4.193 2.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 62.070 5.230 0.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 62.336 3.632 0.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 60.845 4.067 1.091 1.00 0.00 H new ATOM 637 N LYS A 44 61.439 -2.843 0.601 1.00 0.00 N ATOM 638 CA LYS A 44 61.628 -4.278 0.793 1.00 0.00 C ATOM 639 C LYS A 44 62.376 -4.880 -0.398 1.00 0.00 C ATOM 640 O LYS A 44 63.526 -5.299 -0.276 1.00 0.00 O ATOM 641 CB LYS A 44 60.245 -4.924 0.993 1.00 0.00 C ATOM 642 CG LYS A 44 60.134 -6.367 0.469 1.00 0.00 C ATOM 643 CD LYS A 44 61.243 -7.294 1.046 1.00 0.00 C ATOM 644 CE LYS A 44 61.475 -7.037 2.537 1.00 0.00 C ATOM 645 NZ LYS A 44 60.331 -7.531 3.354 1.00 0.00 N ATOM 0 H LYS A 44 60.573 -2.596 0.123 1.00 0.00 H new ATOM 0 HA LYS A 44 62.238 -4.470 1.676 1.00 0.00 H new ATOM 0 HB2 LYS A 44 60.005 -4.917 2.056 1.00 0.00 H new ATOM 0 HB3 LYS A 44 59.495 -4.310 0.493 1.00 0.00 H new ATOM 0 HG2 LYS A 44 59.155 -6.771 0.728 1.00 0.00 H new ATOM 0 HG3 LYS A 44 60.198 -6.362 -0.619 1.00 0.00 H new ATOM 0 HD2 LYS A 44 60.961 -8.336 0.896 1.00 0.00 H new ATOM 0 HD3 LYS A 44 62.173 -7.133 0.500 1.00 0.00 H new ATOM 0 HE2 LYS A 44 62.393 -7.531 2.855 1.00 0.00 H new ATOM 0 HE3 LYS A 44 61.613 -5.969 2.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 60.516 -7.343 4.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 59.461 -7.041 3.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 60.217 -8.554 3.208 1.00 0.00 H new ATOM 659 N PHE A 45 61.705 -4.925 -1.539 1.00 0.00 N ATOM 660 CA PHE A 45 62.273 -5.477 -2.762 1.00 0.00 C ATOM 661 C PHE A 45 63.679 -4.955 -3.012 1.00 0.00 C ATOM 662 O PHE A 45 64.487 -5.615 -3.666 1.00 0.00 O ATOM 663 CB PHE A 45 61.383 -5.101 -3.933 1.00 0.00 C ATOM 664 CG PHE A 45 60.289 -6.123 -4.186 1.00 0.00 C ATOM 665 CD1 PHE A 45 60.522 -7.213 -5.022 1.00 0.00 C ATOM 666 CD2 PHE A 45 59.047 -5.976 -3.581 1.00 0.00 C ATOM 667 CE1 PHE A 45 59.517 -8.140 -5.246 1.00 0.00 C ATOM 668 CE2 PHE A 45 58.048 -6.907 -3.809 1.00 0.00 C ATOM 669 CZ PHE A 45 58.282 -7.987 -4.641 1.00 0.00 C ATOM 0 H PHE A 45 60.751 -4.580 -1.644 1.00 0.00 H new ATOM 0 HA PHE A 45 62.330 -6.560 -2.654 1.00 0.00 H new ATOM 0 HB2 PHE A 45 60.930 -4.128 -3.742 1.00 0.00 H new ATOM 0 HB3 PHE A 45 61.993 -4.998 -4.830 1.00 0.00 H new ATOM 0 HD1 PHE A 45 61.485 -7.335 -5.495 1.00 0.00 H new ATOM 0 HD2 PHE A 45 58.860 -5.134 -2.931 1.00 0.00 H new ATOM 0 HE1 PHE A 45 59.698 -8.984 -5.895 1.00 0.00 H new ATOM 0 HE2 PHE A 45 57.084 -6.790 -3.336 1.00 0.00 H new ATOM 0 HZ PHE A 45 57.501 -8.711 -4.818 1.00 0.00 H new ATOM 679 N THR A 46 63.965 -3.765 -2.510 1.00 0.00 N ATOM 680 CA THR A 46 65.266 -3.153 -2.702 1.00 0.00 C ATOM 681 C THR A 46 66.234 -3.571 -1.600 1.00 0.00 C ATOM 682 O THR A 46 67.451 -3.501 -1.774 1.00 0.00 O ATOM 683 CB THR A 46 65.097 -1.644 -2.728 1.00 0.00 C ATOM 684 OG1 THR A 46 64.660 -1.179 -1.461 1.00 0.00 O ATOM 685 CG2 THR A 46 64.098 -1.240 -3.812 1.00 0.00 C ATOM 0 H THR A 46 63.311 -3.204 -1.965 1.00 0.00 H new ATOM 0 HA THR A 46 65.688 -3.489 -3.649 1.00 0.00 H new ATOM 0 HB THR A 46 66.061 -1.189 -2.956 1.00 0.00 H new ATOM 0 HG1 THR A 46 63.741 -0.847 -1.534 1.00 0.00 H new ATOM 0 HG21 THR A 46 63.987 -0.156 -3.819 1.00 0.00 H new ATOM 0 HG22 THR A 46 64.461 -1.574 -4.784 1.00 0.00 H new ATOM 0 HG23 THR A 46 63.132 -1.702 -3.607 1.00 0.00 H new ATOM 693 N SER A 47 65.692 -4.007 -0.467 1.00 0.00 N ATOM 694 CA SER A 47 66.515 -4.438 0.659 1.00 0.00 C ATOM 695 C SER A 47 66.873 -5.913 0.526 1.00 0.00 C ATOM 696 O SER A 47 67.899 -6.361 1.041 1.00 0.00 O ATOM 697 CB SER A 47 65.769 -4.202 1.967 1.00 0.00 C ATOM 698 OG SER A 47 65.963 -2.867 2.413 1.00 0.00 O ATOM 0 H SER A 47 64.687 -4.071 -0.304 1.00 0.00 H new ATOM 0 HA SER A 47 67.436 -3.855 0.660 1.00 0.00 H new ATOM 0 HB2 SER A 47 64.705 -4.394 1.826 1.00 0.00 H new ATOM 0 HB3 SER A 47 66.122 -4.901 2.726 1.00 0.00 H new ATOM 0 HG SER A 47 65.150 -2.345 2.248 1.00 0.00 H new ATOM 704 N LYS A 48 66.019 -6.671 -0.160 1.00 0.00 N ATOM 705 CA LYS A 48 66.236 -8.101 -0.356 1.00 0.00 C ATOM 706 C LYS A 48 67.678 -8.387 -0.762 1.00 0.00 C ATOM 707 O LYS A 48 68.391 -9.119 -0.075 1.00 0.00 O ATOM 708 CB LYS A 48 65.283 -8.635 -1.431 1.00 0.00 C ATOM 709 CG LYS A 48 63.929 -9.051 -0.852 1.00 0.00 C ATOM 710 CD LYS A 48 63.965 -10.486 -0.330 1.00 0.00 C ATOM 711 CE LYS A 48 63.189 -11.425 -1.249 1.00 0.00 C ATOM 712 NZ LYS A 48 61.726 -11.154 -1.187 1.00 0.00 N ATOM 0 H LYS A 48 65.166 -6.315 -0.591 1.00 0.00 H new ATOM 0 HA LYS A 48 66.037 -8.605 0.590 1.00 0.00 H new ATOM 0 HB2 LYS A 48 65.131 -7.869 -2.191 1.00 0.00 H new ATOM 0 HB3 LYS A 48 65.742 -9.490 -1.928 1.00 0.00 H new ATOM 0 HG2 LYS A 48 63.654 -8.374 -0.043 1.00 0.00 H new ATOM 0 HG3 LYS A 48 63.160 -8.960 -1.619 1.00 0.00 H new ATOM 0 HD2 LYS A 48 64.999 -10.822 -0.251 1.00 0.00 H new ATOM 0 HD3 LYS A 48 63.541 -10.522 0.674 1.00 0.00 H new ATOM 0 HE2 LYS A 48 63.540 -11.307 -2.274 1.00 0.00 H new ATOM 0 HE3 LYS A 48 63.382 -12.459 -0.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 61.204 -11.991 -1.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 61.454 -10.939 -0.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 61.497 -10.342 -1.795 1.00 0.00 H new ATOM 726 N ALA A 49 68.103 -7.812 -1.881 1.00 0.00 N ATOM 727 CA ALA A 49 69.460 -8.014 -2.377 1.00 0.00 C ATOM 728 C ALA A 49 69.751 -9.502 -2.525 1.00 0.00 C ATOM 729 O ALA A 49 70.502 -10.080 -1.740 1.00 0.00 O ATOM 730 CB ALA A 49 70.464 -7.379 -1.420 1.00 0.00 C ATOM 0 H ALA A 49 67.528 -7.202 -2.462 1.00 0.00 H new ATOM 0 HA ALA A 49 69.551 -7.540 -3.354 1.00 0.00 H new ATOM 0 HB1 ALA A 49 71.475 -7.534 -1.797 1.00 0.00 H new ATOM 0 HB2 ALA A 49 70.266 -6.310 -1.342 1.00 0.00 H new ATOM 0 HB3 ALA A 49 70.370 -7.838 -0.436 1.00 0.00 H new ATOM 736 N SER A 50 69.151 -10.118 -3.539 1.00 0.00 N ATOM 737 CA SER A 50 69.343 -11.540 -3.795 1.00 0.00 C ATOM 738 C SER A 50 68.604 -11.955 -5.060 1.00 0.00 C ATOM 739 O SER A 50 67.818 -11.138 -5.585 1.00 0.00 O ATOM 740 CB SER A 50 68.841 -12.358 -2.610 1.00 0.00 C ATOM 741 OG SER A 50 69.393 -13.667 -2.642 1.00 0.00 O ATOM 742 OXT SER A 50 68.811 -13.096 -5.524 1.00 0.00 O ATOM 0 H SER A 50 68.527 -9.653 -4.198 1.00 0.00 H new ATOM 0 HA SER A 50 70.408 -11.728 -3.932 1.00 0.00 H new ATOM 0 HB2 SER A 50 69.114 -11.864 -1.677 1.00 0.00 H new ATOM 0 HB3 SER A 50 67.753 -12.415 -2.634 1.00 0.00 H new ATOM 0 HG SER A 50 69.434 -13.982 -3.569 1.00 0.00 H new TER 748 SER A 50