USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=14 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 Set 1.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 17 SER OG : rot 105:sc= 1.25 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -114:sc= -2.05! (180deg=-4.05!) USER MOD Single : A 12 ASN : amide:sc= -0.0881 K(o=-0.088,f=-1.8!) USER MOD Single : A 15 GLN : amide:sc= -0.0373 K(o=-0.037,f=-1.9!) USER MOD Single : A 19 THR OG1 : rot -49:sc= 0.24 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+ -125:sc= 0 (180deg=-1.16) USER MOD Single : A 43 LYS NZ :NH3+ 161:sc= -0.453 (180deg=-1.99!) USER MOD Single : A 44 LYS NZ :NH3+ 173:sc= -0.549 (180deg=-0.63) USER MOD Single : A 46 THR OG1 : rot -66:sc= 1.08 USER MOD Single : A 47 SER OG : rot 51:sc= 0.194! USER MOD Single : A 48 LYS NZ :NH3+ 162:sc= -0.0176 (180deg=-0.189) USER MOD Single : A 50 SER OG : rot 70:sc= 0.428 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.415 -10.221 -2.514 1.00 0.00 N ATOM 2 CA ALA A 1 -5.599 -9.152 -3.156 1.00 0.00 C ATOM 3 C ALA A 1 -4.128 -9.333 -2.804 1.00 0.00 C ATOM 4 O ALA A 1 -3.465 -8.396 -2.361 1.00 0.00 O ATOM 5 CB ALA A 1 -6.067 -7.765 -2.700 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.417 -10.088 -2.760 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.096 -11.151 -2.852 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.303 -10.170 -1.481 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.726 -9.229 -4.236 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.458 -6.999 -3.181 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -7.112 -7.624 -2.977 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.964 -7.684 -1.618 1.00 0.00 H new ATOM 13 N GLU A 2 -3.623 -10.546 -3.003 1.00 0.00 N ATOM 14 CA GLU A 2 -2.228 -10.855 -2.707 1.00 0.00 C ATOM 15 C GLU A 2 -1.947 -10.660 -1.222 1.00 0.00 C ATOM 16 O GLU A 2 -2.838 -10.298 -0.455 1.00 0.00 O ATOM 17 CB GLU A 2 -1.309 -9.956 -3.529 1.00 0.00 C ATOM 18 CG GLU A 2 -1.711 -9.951 -5.002 1.00 0.00 C ATOM 19 CD GLU A 2 -1.286 -11.253 -5.668 1.00 0.00 C ATOM 20 OE1 GLU A 2 -0.128 -11.677 -5.465 1.00 0.00 O ATOM 21 OE2 GLU A 2 -2.110 -11.847 -6.395 1.00 0.00 O ATOM 0 H GLU A 2 -4.160 -11.333 -3.369 1.00 0.00 H new ATOM 0 HA GLU A 2 -2.038 -11.896 -2.968 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -1.345 -8.940 -3.137 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.279 -10.299 -3.432 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -2.790 -9.824 -5.092 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -1.247 -9.106 -5.510 1.00 0.00 H new ATOM 28 N GLY A 3 -0.702 -10.903 -0.824 1.00 0.00 N ATOM 29 CA GLY A 3 -0.301 -10.754 0.568 1.00 0.00 C ATOM 30 C GLY A 3 -0.520 -9.323 1.044 1.00 0.00 C ATOM 31 O GLY A 3 -0.452 -8.379 0.256 1.00 0.00 O ATOM 0 H GLY A 3 0.047 -11.204 -1.448 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.873 -11.441 1.191 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.750 -11.022 0.679 1.00 0.00 H new ATOM 35 N ASP A 4 -0.780 -9.168 2.339 1.00 0.00 N ATOM 36 CA ASP A 4 -1.006 -7.849 2.922 1.00 0.00 C ATOM 37 C ASP A 4 -0.337 -7.753 4.288 1.00 0.00 C ATOM 38 O ASP A 4 -0.996 -7.500 5.296 1.00 0.00 O ATOM 39 CB ASP A 4 -2.504 -7.585 3.056 1.00 0.00 C ATOM 40 CG ASP A 4 -2.806 -6.118 2.778 1.00 0.00 C ATOM 41 OD1 ASP A 4 -2.298 -5.586 1.769 1.00 0.00 O ATOM 42 OD2 ASP A 4 -3.550 -5.503 3.571 1.00 0.00 O ATOM 0 H ASP A 4 -0.839 -9.939 3.004 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.570 -7.097 2.264 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.056 -8.216 2.359 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.839 -7.849 4.059 1.00 0.00 H new ATOM 47 N ASP A 5 0.976 -7.955 4.312 1.00 0.00 N ATOM 48 CA ASP A 5 1.740 -7.891 5.551 1.00 0.00 C ATOM 49 C ASP A 5 3.219 -8.134 5.276 1.00 0.00 C ATOM 50 O ASP A 5 3.668 -9.279 5.218 1.00 0.00 O ATOM 51 CB ASP A 5 1.220 -8.926 6.543 1.00 0.00 C ATOM 52 CG ASP A 5 1.509 -8.480 7.971 1.00 0.00 C ATOM 53 OD1 ASP A 5 2.697 -8.292 8.306 1.00 0.00 O ATOM 54 OD2 ASP A 5 0.547 -8.319 8.750 1.00 0.00 O ATOM 0 H ASP A 5 1.534 -8.165 3.484 1.00 0.00 H new ATOM 0 HA ASP A 5 1.621 -6.896 5.980 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.147 -9.063 6.407 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.691 -9.891 6.353 1.00 0.00 H new ATOM 59 N PRO A 6 3.998 -7.054 5.103 1.00 0.00 N ATOM 60 CA PRO A 6 5.436 -7.148 4.831 1.00 0.00 C ATOM 61 C PRO A 6 6.250 -7.355 6.102 1.00 0.00 C ATOM 62 O PRO A 6 7.372 -7.861 6.057 1.00 0.00 O ATOM 63 CB PRO A 6 5.770 -5.810 4.187 1.00 0.00 C ATOM 64 CG PRO A 6 4.729 -4.848 4.670 1.00 0.00 C ATOM 65 CD PRO A 6 3.543 -5.654 5.154 1.00 0.00 C ATOM 0 HA PRO A 6 5.676 -8.003 4.199 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.769 -5.479 4.471 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.756 -5.886 3.100 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.125 -4.230 5.476 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.431 -4.173 3.867 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.256 -5.367 6.166 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.671 -5.497 4.518 1.00 0.00 H new ATOM 73 N ALA A 7 5.682 -6.959 7.237 1.00 0.00 N ATOM 74 CA ALA A 7 6.359 -7.100 8.521 1.00 0.00 C ATOM 75 C ALA A 7 7.699 -6.375 8.493 1.00 0.00 C ATOM 76 O ALA A 7 8.617 -6.720 9.236 1.00 0.00 O ATOM 77 CB ALA A 7 6.572 -8.577 8.840 1.00 0.00 C ATOM 0 H ALA A 7 4.755 -6.538 7.293 1.00 0.00 H new ATOM 0 HA ALA A 7 5.735 -6.655 9.297 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.078 -8.672 9.801 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.607 -9.082 8.886 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.183 -9.033 8.061 1.00 0.00 H new ATOM 83 N LYS A 8 7.797 -5.360 7.632 1.00 0.00 N ATOM 84 CA LYS A 8 8.992 -4.561 7.481 1.00 0.00 C ATOM 85 C LYS A 8 10.255 -5.393 7.614 1.00 0.00 C ATOM 86 O LYS A 8 10.888 -5.434 8.669 1.00 0.00 O ATOM 87 CB LYS A 8 9.007 -3.443 8.479 1.00 0.00 C ATOM 88 CG LYS A 8 8.236 -3.771 9.768 1.00 0.00 C ATOM 89 CD LYS A 8 8.455 -2.706 10.860 1.00 0.00 C ATOM 90 CE LYS A 8 8.529 -1.272 10.303 1.00 0.00 C ATOM 91 NZ LYS A 8 7.465 -1.022 9.287 1.00 0.00 N ATOM 0 H LYS A 8 7.034 -5.075 7.018 1.00 0.00 H new ATOM 0 HA LYS A 8 8.974 -4.145 6.474 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.040 -3.204 8.732 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.577 -2.552 8.023 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.172 -3.847 9.544 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.553 -4.744 10.142 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.643 -2.766 11.585 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.378 -2.929 11.396 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.428 -0.558 11.120 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.508 -1.106 9.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.903 -0.871 8.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.829 -1.843 9.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.921 -0.177 9.555 1.00 0.00 H new ATOM 105 N ALA A 9 10.607 -6.046 6.530 1.00 0.00 N ATOM 106 CA ALA A 9 11.797 -6.888 6.481 1.00 0.00 C ATOM 107 C ALA A 9 12.993 -6.077 6.001 1.00 0.00 C ATOM 108 O ALA A 9 14.084 -6.169 6.563 1.00 0.00 O ATOM 109 CB ALA A 9 11.560 -8.070 5.547 1.00 0.00 C ATOM 0 H ALA A 9 10.083 -6.014 5.656 1.00 0.00 H new ATOM 0 HA ALA A 9 12.005 -7.263 7.483 1.00 0.00 H new ATOM 0 HB1 ALA A 9 12.453 -8.694 5.516 1.00 0.00 H new ATOM 0 HB2 ALA A 9 10.719 -8.659 5.912 1.00 0.00 H new ATOM 0 HB3 ALA A 9 11.339 -7.703 4.545 1.00 0.00 H new ATOM 115 N ALA A 10 12.779 -5.278 4.960 1.00 0.00 N ATOM 116 CA ALA A 10 13.836 -4.441 4.403 1.00 0.00 C ATOM 117 C ALA A 10 14.050 -3.211 5.276 1.00 0.00 C ATOM 118 O ALA A 10 15.134 -2.627 5.285 1.00 0.00 O ATOM 119 CB ALA A 10 13.470 -4.012 2.985 1.00 0.00 C ATOM 0 H ALA A 10 11.881 -5.193 4.484 1.00 0.00 H new ATOM 0 HA ALA A 10 14.760 -5.018 4.374 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.265 -3.387 2.577 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.345 -4.895 2.359 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.538 -3.446 3.005 1.00 0.00 H new ATOM 125 N PHE A 11 13.012 -2.822 6.011 1.00 0.00 N ATOM 126 CA PHE A 11 13.087 -1.660 6.891 1.00 0.00 C ATOM 127 C PHE A 11 13.839 -2.013 8.169 1.00 0.00 C ATOM 128 O PHE A 11 14.844 -1.386 8.501 1.00 0.00 O ATOM 129 CB PHE A 11 11.682 -1.164 7.234 1.00 0.00 C ATOM 130 CG PHE A 11 11.404 0.231 6.704 1.00 0.00 C ATOM 131 CD1 PHE A 11 11.925 1.342 7.361 1.00 0.00 C ATOM 132 CD2 PHE A 11 10.627 0.411 5.563 1.00 0.00 C ATOM 133 CE1 PHE A 11 11.670 2.616 6.880 1.00 0.00 C ATOM 134 CE2 PHE A 11 10.375 1.687 5.088 1.00 0.00 C ATOM 135 CZ PHE A 11 10.896 2.788 5.746 1.00 0.00 C ATOM 0 H PHE A 11 12.108 -3.295 6.015 1.00 0.00 H new ATOM 0 HA PHE A 11 13.625 -0.867 6.372 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.947 -1.857 6.824 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.554 -1.168 8.317 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.529 1.211 8.247 1.00 0.00 H new ATOM 0 HD2 PHE A 11 10.220 -0.446 5.047 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.076 3.476 7.391 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.771 1.824 4.203 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.698 3.782 5.374 1.00 0.00 H new ATOM 145 N ASN A 12 13.346 -3.023 8.882 1.00 0.00 N ATOM 146 CA ASN A 12 13.977 -3.458 10.125 1.00 0.00 C ATOM 147 C ASN A 12 15.449 -3.769 9.887 1.00 0.00 C ATOM 148 O ASN A 12 16.313 -3.350 10.658 1.00 0.00 O ATOM 149 CB ASN A 12 13.264 -4.692 10.672 1.00 0.00 C ATOM 150 CG ASN A 12 13.645 -4.915 12.130 1.00 0.00 C ATOM 151 OD1 ASN A 12 13.990 -3.972 12.843 1.00 0.00 O ATOM 152 ND2 ASN A 12 13.583 -6.164 12.578 1.00 0.00 N ATOM 0 H ASN A 12 12.515 -3.554 8.621 1.00 0.00 H new ATOM 0 HA ASN A 12 13.901 -2.653 10.856 1.00 0.00 H new ATOM 0 HB2 ASN A 12 12.185 -4.566 10.586 1.00 0.00 H new ATOM 0 HB3 ASN A 12 13.531 -5.568 10.080 1.00 0.00 H new ATOM 0 HD21 ASN A 12 13.826 -6.371 13.547 1.00 0.00 H new ATOM 0 HD22 ASN A 12 13.292 -6.916 11.953 1.00 0.00 H new ATOM 159 N SER A 13 15.732 -4.500 8.811 1.00 0.00 N ATOM 160 CA SER A 13 17.108 -4.859 8.472 1.00 0.00 C ATOM 161 C SER A 13 17.928 -3.604 8.224 1.00 0.00 C ATOM 162 O SER A 13 19.141 -3.590 8.432 1.00 0.00 O ATOM 163 CB SER A 13 17.141 -5.744 7.228 1.00 0.00 C ATOM 164 OG SER A 13 18.237 -6.643 7.289 1.00 0.00 O ATOM 0 H SER A 13 15.030 -4.854 8.161 1.00 0.00 H new ATOM 0 HA SER A 13 17.535 -5.411 9.309 1.00 0.00 H new ATOM 0 HB2 SER A 13 16.209 -6.303 7.147 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.220 -5.124 6.335 1.00 0.00 H new ATOM 0 HG SER A 13 18.244 -7.205 6.486 1.00 0.00 H new ATOM 170 N LEU A 14 17.259 -2.548 7.774 1.00 0.00 N ATOM 171 CA LEU A 14 17.925 -1.285 7.494 1.00 0.00 C ATOM 172 C LEU A 14 18.522 -0.724 8.780 1.00 0.00 C ATOM 173 O LEU A 14 19.656 -0.245 8.795 1.00 0.00 O ATOM 174 CB LEU A 14 16.918 -0.299 6.887 1.00 0.00 C ATOM 175 CG LEU A 14 17.584 0.885 6.162 1.00 0.00 C ATOM 176 CD1 LEU A 14 18.695 1.529 7.003 1.00 0.00 C ATOM 177 CD2 LEU A 14 18.136 0.464 4.794 1.00 0.00 C ATOM 0 H LEU A 14 16.255 -2.544 7.596 1.00 0.00 H new ATOM 0 HA LEU A 14 18.732 -1.444 6.779 1.00 0.00 H new ATOM 0 HB2 LEU A 14 16.277 -0.832 6.185 1.00 0.00 H new ATOM 0 HB3 LEU A 14 16.274 0.085 7.678 1.00 0.00 H new ATOM 0 HG LEU A 14 16.805 1.632 6.010 1.00 0.00 H new ATOM 0 HD11 LEU A 14 19.135 2.359 6.450 1.00 0.00 H new ATOM 0 HD12 LEU A 14 18.275 1.898 7.939 1.00 0.00 H new ATOM 0 HD13 LEU A 14 19.465 0.788 7.218 1.00 0.00 H new ATOM 0 HD21 LEU A 14 18.599 1.323 4.309 1.00 0.00 H new ATOM 0 HD22 LEU A 14 18.879 -0.322 4.928 1.00 0.00 H new ATOM 0 HD23 LEU A 14 17.322 0.091 4.172 1.00 0.00 H new ATOM 189 N GLN A 15 17.748 -0.790 9.858 1.00 0.00 N ATOM 190 CA GLN A 15 18.191 -0.294 11.156 1.00 0.00 C ATOM 191 C GLN A 15 19.340 -1.146 11.679 1.00 0.00 C ATOM 192 O GLN A 15 20.291 -0.631 12.268 1.00 0.00 O ATOM 193 CB GLN A 15 17.021 -0.324 12.141 1.00 0.00 C ATOM 194 CG GLN A 15 17.459 0.032 13.561 1.00 0.00 C ATOM 195 CD GLN A 15 16.355 -0.307 14.554 1.00 0.00 C ATOM 196 OE1 GLN A 15 15.478 -1.123 14.268 1.00 0.00 O ATOM 197 NE2 GLN A 15 16.396 0.320 15.723 1.00 0.00 N ATOM 0 H GLN A 15 16.807 -1.184 9.858 1.00 0.00 H new ATOM 0 HA GLN A 15 18.542 0.732 11.047 1.00 0.00 H new ATOM 0 HB2 GLN A 15 16.253 0.376 11.812 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.570 -1.317 12.139 1.00 0.00 H new ATOM 0 HG2 GLN A 15 18.368 -0.513 13.816 1.00 0.00 H new ATOM 0 HG3 GLN A 15 17.697 1.094 13.620 1.00 0.00 H new ATOM 0 HE21 GLN A 15 17.141 0.989 15.917 1.00 0.00 H new ATOM 0 HE22 GLN A 15 15.682 0.133 16.427 1.00 0.00 H new ATOM 206 N ALA A 16 19.245 -2.451 11.460 1.00 0.00 N ATOM 207 CA ALA A 16 20.275 -3.383 11.907 1.00 0.00 C ATOM 208 C ALA A 16 21.341 -3.582 10.832 1.00 0.00 C ATOM 209 O ALA A 16 22.121 -4.531 10.894 1.00 0.00 O ATOM 210 CB ALA A 16 19.639 -4.723 12.255 1.00 0.00 C ATOM 0 H ALA A 16 18.463 -2.890 10.974 1.00 0.00 H new ATOM 0 HA ALA A 16 20.756 -2.963 12.791 1.00 0.00 H new ATOM 0 HB1 ALA A 16 20.411 -5.417 12.588 1.00 0.00 H new ATOM 0 HB2 ALA A 16 18.908 -4.583 13.052 1.00 0.00 H new ATOM 0 HB3 ALA A 16 19.142 -5.130 11.374 1.00 0.00 H new ATOM 216 N SER A 17 21.374 -2.686 9.848 1.00 0.00 N ATOM 217 CA SER A 17 22.352 -2.776 8.768 1.00 0.00 C ATOM 218 C SER A 17 22.883 -1.391 8.416 1.00 0.00 C ATOM 219 O SER A 17 22.699 -0.911 7.298 1.00 0.00 O ATOM 220 CB SER A 17 21.718 -3.417 7.538 1.00 0.00 C ATOM 221 OG SER A 17 21.293 -4.740 7.836 1.00 0.00 O ATOM 0 H SER A 17 20.737 -1.892 9.777 1.00 0.00 H new ATOM 0 HA SER A 17 23.183 -3.396 9.104 1.00 0.00 H new ATOM 0 HB2 SER A 17 20.868 -2.821 7.206 1.00 0.00 H new ATOM 0 HB3 SER A 17 22.435 -3.434 6.718 1.00 0.00 H new ATOM 0 HG SER A 17 20.318 -4.756 7.933 1.00 0.00 H new ATOM 227 N ALA A 18 23.542 -0.754 9.378 1.00 0.00 N ATOM 228 CA ALA A 18 24.102 0.579 9.170 1.00 0.00 C ATOM 229 C ALA A 18 25.500 0.501 8.557 1.00 0.00 C ATOM 230 O ALA A 18 26.114 1.531 8.275 1.00 0.00 O ATOM 231 CB ALA A 18 24.158 1.325 10.499 1.00 0.00 C ATOM 0 H ALA A 18 23.702 -1.138 10.309 1.00 0.00 H new ATOM 0 HA ALA A 18 23.458 1.117 8.475 1.00 0.00 H new ATOM 0 HB1 ALA A 18 24.576 2.319 10.341 1.00 0.00 H new ATOM 0 HB2 ALA A 18 23.152 1.415 10.908 1.00 0.00 H new ATOM 0 HB3 ALA A 18 24.786 0.774 11.199 1.00 0.00 H new ATOM 237 N THR A 19 26.006 -0.715 8.347 1.00 0.00 N ATOM 238 CA THR A 19 27.335 -0.898 7.762 1.00 0.00 C ATOM 239 C THR A 19 27.233 -1.113 6.255 1.00 0.00 C ATOM 240 O THR A 19 28.087 -1.760 5.649 1.00 0.00 O ATOM 241 CB THR A 19 28.053 -2.082 8.428 1.00 0.00 C ATOM 242 OG1 THR A 19 29.441 -2.026 8.134 1.00 0.00 O ATOM 243 CG2 THR A 19 27.484 -3.433 7.971 1.00 0.00 C ATOM 0 H THR A 19 25.519 -1.583 8.572 1.00 0.00 H new ATOM 0 HA THR A 19 27.918 0.006 7.940 1.00 0.00 H new ATOM 0 HB THR A 19 27.893 -2.002 9.503 1.00 0.00 H new ATOM 0 HG1 THR A 19 29.566 -1.898 7.171 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.022 -4.241 8.467 1.00 0.00 H new ATOM 0 HG22 THR A 19 26.427 -3.489 8.229 1.00 0.00 H new ATOM 0 HG23 THR A 19 27.599 -3.530 6.891 1.00 0.00 H new ATOM 251 N GLU A 20 26.180 -0.566 5.657 1.00 0.00 N ATOM 252 CA GLU A 20 25.956 -0.694 4.221 1.00 0.00 C ATOM 253 C GLU A 20 26.689 0.400 3.456 1.00 0.00 C ATOM 254 O GLU A 20 26.915 0.286 2.252 1.00 0.00 O ATOM 255 CB GLU A 20 24.456 -0.618 3.931 1.00 0.00 C ATOM 256 CG GLU A 20 24.049 -1.482 2.736 1.00 0.00 C ATOM 257 CD GLU A 20 22.651 -1.100 2.269 1.00 0.00 C ATOM 258 OE1 GLU A 20 21.860 -0.608 3.100 1.00 0.00 O ATOM 259 OE2 GLU A 20 22.350 -1.293 1.073 1.00 0.00 O ATOM 0 H GLU A 20 25.465 -0.028 6.147 1.00 0.00 H new ATOM 0 HA GLU A 20 26.345 -1.657 3.892 1.00 0.00 H new ATOM 0 HB2 GLU A 20 23.901 -0.938 4.813 1.00 0.00 H new ATOM 0 HB3 GLU A 20 24.178 0.418 3.738 1.00 0.00 H new ATOM 0 HG2 GLU A 20 24.762 -1.350 1.922 1.00 0.00 H new ATOM 0 HG3 GLU A 20 24.073 -2.536 3.014 1.00 0.00 H new ATOM 266 N TYR A 21 27.053 1.457 4.162 1.00 0.00 N ATOM 267 CA TYR A 21 27.760 2.582 3.559 1.00 0.00 C ATOM 268 C TYR A 21 29.271 2.382 3.642 1.00 0.00 C ATOM 269 O TYR A 21 30.026 2.992 2.885 1.00 0.00 O ATOM 270 CB TYR A 21 27.370 3.879 4.263 1.00 0.00 C ATOM 271 CG TYR A 21 26.075 4.460 3.743 1.00 0.00 C ATOM 272 CD1 TYR A 21 26.073 5.241 2.598 1.00 0.00 C ATOM 273 CD2 TYR A 21 24.883 4.210 4.408 1.00 0.00 C ATOM 274 CE1 TYR A 21 24.884 5.772 2.123 1.00 0.00 C ATOM 275 CE2 TYR A 21 23.698 4.743 3.929 1.00 0.00 C ATOM 276 CZ TYR A 21 23.704 5.519 2.789 1.00 0.00 C ATOM 277 OH TYR A 21 22.525 6.047 2.316 1.00 0.00 O ATOM 0 H TYR A 21 26.871 1.563 5.160 1.00 0.00 H new ATOM 0 HA TYR A 21 27.477 2.641 2.508 1.00 0.00 H new ATOM 0 HB2 TYR A 21 27.276 3.692 5.333 1.00 0.00 H new ATOM 0 HB3 TYR A 21 28.168 4.610 4.136 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.998 5.436 2.076 1.00 0.00 H new ATOM 0 HD2 TYR A 21 24.879 3.600 5.299 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.882 6.383 1.232 1.00 0.00 H new ATOM 0 HE2 TYR A 21 22.770 4.551 4.448 1.00 0.00 H new ATOM 0 HH TYR A 21 21.787 5.773 2.899 1.00 0.00 H new ATOM 287 N ILE A 22 29.710 1.537 4.571 1.00 0.00 N ATOM 288 CA ILE A 22 31.137 1.275 4.751 1.00 0.00 C ATOM 289 C ILE A 22 31.612 0.134 3.841 1.00 0.00 C ATOM 290 O ILE A 22 32.814 -0.089 3.701 1.00 0.00 O ATOM 291 CB ILE A 22 31.416 0.940 6.227 1.00 0.00 C ATOM 292 CG1 ILE A 22 31.119 2.155 7.143 1.00 0.00 C ATOM 293 CG2 ILE A 22 32.859 0.447 6.428 1.00 0.00 C ATOM 294 CD1 ILE A 22 32.256 3.186 7.160 1.00 0.00 C ATOM 0 H ILE A 22 29.102 1.023 5.209 1.00 0.00 H new ATOM 0 HA ILE A 22 31.693 2.170 4.473 1.00 0.00 H new ATOM 0 HB ILE A 22 30.743 0.130 6.510 1.00 0.00 H new ATOM 0 HG12 ILE A 22 30.202 2.640 6.808 1.00 0.00 H new ATOM 0 HG13 ILE A 22 30.941 1.802 8.159 1.00 0.00 H new ATOM 0 HG21 ILE A 22 33.022 0.219 7.481 1.00 0.00 H new ATOM 0 HG22 ILE A 22 33.023 -0.451 5.833 1.00 0.00 H new ATOM 0 HG23 ILE A 22 33.556 1.223 6.112 1.00 0.00 H new ATOM 0 HD11 ILE A 22 31.988 4.012 7.819 1.00 0.00 H new ATOM 0 HD12 ILE A 22 33.169 2.714 7.522 1.00 0.00 H new ATOM 0 HD13 ILE A 22 32.419 3.565 6.151 1.00 0.00 H new ATOM 306 N GLY A 23 30.676 -0.586 3.222 1.00 0.00 N ATOM 307 CA GLY A 23 31.027 -1.692 2.334 1.00 0.00 C ATOM 308 C GLY A 23 31.674 -1.178 1.055 1.00 0.00 C ATOM 309 O GLY A 23 32.683 -1.717 0.599 1.00 0.00 O ATOM 0 H GLY A 23 29.674 -0.424 3.319 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.710 -2.371 2.845 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.133 -2.265 2.089 1.00 0.00 H new ATOM 313 N TYR A 24 31.092 -0.131 0.481 1.00 0.00 N ATOM 314 CA TYR A 24 31.616 0.458 -0.746 1.00 0.00 C ATOM 315 C TYR A 24 32.926 1.187 -0.468 1.00 0.00 C ATOM 316 O TYR A 24 33.750 1.362 -1.365 1.00 0.00 O ATOM 317 CB TYR A 24 30.592 1.423 -1.337 1.00 0.00 C ATOM 318 CG TYR A 24 29.211 0.806 -1.448 1.00 0.00 C ATOM 319 CD1 TYR A 24 28.951 -0.126 -2.443 1.00 0.00 C ATOM 320 CD2 TYR A 24 28.201 1.164 -0.561 1.00 0.00 C ATOM 321 CE1 TYR A 24 27.693 -0.697 -2.548 1.00 0.00 C ATOM 322 CE2 TYR A 24 26.945 0.589 -0.674 1.00 0.00 C ATOM 323 CZ TYR A 24 26.698 -0.337 -1.664 1.00 0.00 C ATOM 324 OH TYR A 24 25.449 -0.906 -1.772 1.00 0.00 O ATOM 0 H TYR A 24 30.257 0.328 0.846 1.00 0.00 H new ATOM 0 HA TYR A 24 31.809 -0.339 -1.464 1.00 0.00 H new ATOM 0 HB2 TYR A 24 30.538 2.317 -0.715 1.00 0.00 H new ATOM 0 HB3 TYR A 24 30.925 1.741 -2.325 1.00 0.00 H new ATOM 0 HD1 TYR A 24 29.730 -0.406 -3.136 1.00 0.00 H new ATOM 0 HD2 TYR A 24 28.395 1.889 0.215 1.00 0.00 H new ATOM 0 HE1 TYR A 24 27.492 -1.423 -3.322 1.00 0.00 H new ATOM 0 HE2 TYR A 24 26.160 0.867 0.014 1.00 0.00 H new ATOM 0 HH TYR A 24 24.864 -0.546 -1.073 1.00 0.00 H new ATOM 334 N ALA A 25 33.116 1.605 0.780 1.00 0.00 N ATOM 335 CA ALA A 25 34.331 2.309 1.177 1.00 0.00 C ATOM 336 C ALA A 25 35.536 1.382 1.071 1.00 0.00 C ATOM 337 O ALA A 25 36.653 1.828 0.810 1.00 0.00 O ATOM 338 CB ALA A 25 34.195 2.816 2.609 1.00 0.00 C ATOM 0 H ALA A 25 32.443 1.468 1.534 1.00 0.00 H new ATOM 0 HA ALA A 25 34.478 3.157 0.509 1.00 0.00 H new ATOM 0 HB1 ALA A 25 35.106 3.340 2.897 1.00 0.00 H new ATOM 0 HB2 ALA A 25 33.348 3.498 2.674 1.00 0.00 H new ATOM 0 HB3 ALA A 25 34.034 1.972 3.280 1.00 0.00 H new ATOM 344 N TRP A 26 35.300 0.090 1.276 1.00 0.00 N ATOM 345 CA TRP A 26 36.363 -0.904 1.204 1.00 0.00 C ATOM 346 C TRP A 26 37.054 -0.841 -0.152 1.00 0.00 C ATOM 347 O TRP A 26 38.227 -1.191 -0.279 1.00 0.00 O ATOM 348 CB TRP A 26 35.793 -2.303 1.437 1.00 0.00 C ATOM 349 CG TRP A 26 36.259 -2.909 2.724 1.00 0.00 C ATOM 350 CD1 TRP A 26 35.479 -3.268 3.787 1.00 0.00 C ATOM 351 CD2 TRP A 26 37.619 -3.233 3.092 1.00 0.00 C ATOM 352 NE1 TRP A 26 36.279 -3.779 4.771 1.00 0.00 N ATOM 353 CE2 TRP A 26 37.583 -3.775 4.384 1.00 0.00 C ATOM 354 CE3 TRP A 26 38.856 -3.116 2.457 1.00 0.00 C ATOM 355 CZ2 TRP A 26 38.730 -4.193 5.038 1.00 0.00 C ATOM 356 CZ3 TRP A 26 40.010 -3.533 3.106 1.00 0.00 C ATOM 357 CH2 TRP A 26 39.947 -4.066 4.387 1.00 0.00 C ATOM 0 H TRP A 26 34.380 -0.293 1.494 1.00 0.00 H new ATOM 0 HA TRP A 26 37.096 -0.687 1.981 1.00 0.00 H new ATOM 0 HB2 TRP A 26 34.704 -2.252 1.437 1.00 0.00 H new ATOM 0 HB3 TRP A 26 36.082 -2.951 0.609 1.00 0.00 H new ATOM 0 HD1 TRP A 26 34.405 -3.165 3.841 1.00 0.00 H new ATOM 0 HE1 TRP A 26 35.944 -4.117 5.673 1.00 0.00 H new ATOM 0 HE3 TRP A 26 38.915 -2.701 1.462 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 38.677 -4.609 6.033 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 40.965 -3.442 2.610 1.00 0.00 H new ATOM 0 HH2 TRP A 26 40.854 -4.384 4.880 1.00 0.00 H new ATOM 368 N ALA A 27 36.321 -0.390 -1.165 1.00 0.00 N ATOM 369 CA ALA A 27 36.863 -0.278 -2.515 1.00 0.00 C ATOM 370 C ALA A 27 37.841 0.888 -2.599 1.00 0.00 C ATOM 371 O ALA A 27 38.930 0.759 -3.159 1.00 0.00 O ATOM 372 CB ALA A 27 35.729 -0.078 -3.517 1.00 0.00 C ATOM 0 H ALA A 27 35.348 -0.096 -1.076 1.00 0.00 H new ATOM 0 HA ALA A 27 37.394 -1.199 -2.755 1.00 0.00 H new ATOM 0 HB1 ALA A 27 36.142 0.005 -4.522 1.00 0.00 H new ATOM 0 HB2 ALA A 27 35.050 -0.929 -3.473 1.00 0.00 H new ATOM 0 HB3 ALA A 27 35.184 0.834 -3.273 1.00 0.00 H new ATOM 378 N MET A 28 37.443 2.028 -2.044 1.00 0.00 N ATOM 379 CA MET A 28 38.281 3.222 -2.058 1.00 0.00 C ATOM 380 C MET A 28 39.468 3.049 -1.117 1.00 0.00 C ATOM 381 O MET A 28 40.580 3.483 -1.421 1.00 0.00 O ATOM 382 CB MET A 28 37.457 4.448 -1.637 1.00 0.00 C ATOM 383 CG MET A 28 37.076 5.350 -2.828 1.00 0.00 C ATOM 384 SD MET A 28 36.583 4.423 -4.296 1.00 0.00 S ATOM 385 CE MET A 28 35.362 5.536 -5.008 1.00 0.00 C ATOM 0 H MET A 28 36.544 2.150 -1.578 1.00 0.00 H new ATOM 0 HA MET A 28 38.655 3.372 -3.071 1.00 0.00 H new ATOM 0 HB2 MET A 28 36.549 4.115 -1.135 1.00 0.00 H new ATOM 0 HB3 MET A 28 38.026 5.031 -0.913 1.00 0.00 H new ATOM 0 HG2 MET A 28 36.259 6.007 -2.530 1.00 0.00 H new ATOM 0 HG3 MET A 28 37.924 5.988 -3.077 1.00 0.00 H new ATOM 0 HE1 MET A 28 34.964 5.101 -5.925 1.00 0.00 H new ATOM 0 HE2 MET A 28 34.550 5.689 -4.297 1.00 0.00 H new ATOM 0 HE3 MET A 28 35.831 6.493 -5.235 1.00 0.00 H new ATOM 395 N VAL A 29 39.226 2.418 0.025 1.00 0.00 N ATOM 396 CA VAL A 29 40.269 2.189 1.012 1.00 0.00 C ATOM 397 C VAL A 29 41.420 1.400 0.397 1.00 0.00 C ATOM 398 O VAL A 29 42.584 1.623 0.727 1.00 0.00 O ATOM 399 CB VAL A 29 39.686 1.433 2.203 1.00 0.00 C ATOM 400 CG1 VAL A 29 40.775 1.103 3.214 1.00 0.00 C ATOM 401 CG2 VAL A 29 38.575 2.247 2.860 1.00 0.00 C ATOM 0 H VAL A 29 38.311 2.055 0.290 1.00 0.00 H new ATOM 0 HA VAL A 29 40.656 3.150 1.351 1.00 0.00 H new ATOM 0 HB VAL A 29 39.260 0.497 1.841 1.00 0.00 H new ATOM 0 HG11 VAL A 29 40.339 0.564 4.055 1.00 0.00 H new ATOM 0 HG12 VAL A 29 41.535 0.482 2.740 1.00 0.00 H new ATOM 0 HG13 VAL A 29 41.231 2.026 3.571 1.00 0.00 H new ATOM 0 HG21 VAL A 29 38.171 1.693 3.707 1.00 0.00 H new ATOM 0 HG22 VAL A 29 38.978 3.198 3.207 1.00 0.00 H new ATOM 0 HG23 VAL A 29 37.782 2.432 2.135 1.00 0.00 H new ATOM 411 N VAL A 30 41.087 0.476 -0.500 1.00 0.00 N ATOM 412 CA VAL A 30 42.083 -0.346 -1.162 1.00 0.00 C ATOM 413 C VAL A 30 42.972 0.515 -2.053 1.00 0.00 C ATOM 414 O VAL A 30 44.171 0.263 -2.178 1.00 0.00 O ATOM 415 CB VAL A 30 41.376 -1.415 -1.987 1.00 0.00 C ATOM 416 CG1 VAL A 30 42.385 -2.249 -2.756 1.00 0.00 C ATOM 417 CG2 VAL A 30 40.522 -2.304 -1.089 1.00 0.00 C ATOM 0 H VAL A 30 40.127 0.281 -0.783 1.00 0.00 H new ATOM 0 HA VAL A 30 42.716 -0.825 -0.415 1.00 0.00 H new ATOM 0 HB VAL A 30 40.722 -0.919 -2.704 1.00 0.00 H new ATOM 0 HG11 VAL A 30 41.862 -3.007 -3.339 1.00 0.00 H new ATOM 0 HG12 VAL A 30 42.954 -1.605 -3.426 1.00 0.00 H new ATOM 0 HG13 VAL A 30 43.064 -2.735 -2.056 1.00 0.00 H new ATOM 0 HG21 VAL A 30 40.024 -3.062 -1.694 1.00 0.00 H new ATOM 0 HG22 VAL A 30 41.157 -2.791 -0.349 1.00 0.00 H new ATOM 0 HG23 VAL A 30 39.773 -1.696 -0.581 1.00 0.00 H new ATOM 427 N VAL A 31 42.378 1.531 -2.670 1.00 0.00 N ATOM 428 CA VAL A 31 43.109 2.431 -3.547 1.00 0.00 C ATOM 429 C VAL A 31 44.010 3.360 -2.744 1.00 0.00 C ATOM 430 O VAL A 31 44.961 3.932 -3.276 1.00 0.00 O ATOM 431 CB VAL A 31 42.118 3.241 -4.372 1.00 0.00 C ATOM 432 CG1 VAL A 31 42.848 4.225 -5.270 1.00 0.00 C ATOM 433 CG2 VAL A 31 41.236 2.315 -5.203 1.00 0.00 C ATOM 0 H VAL A 31 41.386 1.750 -2.576 1.00 0.00 H new ATOM 0 HA VAL A 31 43.742 1.842 -4.210 1.00 0.00 H new ATOM 0 HB VAL A 31 41.483 3.805 -3.689 1.00 0.00 H new ATOM 0 HG11 VAL A 31 42.123 4.794 -5.851 1.00 0.00 H new ATOM 0 HG12 VAL A 31 43.438 4.907 -4.658 1.00 0.00 H new ATOM 0 HG13 VAL A 31 43.508 3.681 -5.946 1.00 0.00 H new ATOM 0 HG21 VAL A 31 40.533 2.909 -5.787 1.00 0.00 H new ATOM 0 HG22 VAL A 31 41.859 1.726 -5.876 1.00 0.00 H new ATOM 0 HG23 VAL A 31 40.684 1.647 -4.541 1.00 0.00 H new ATOM 443 N ILE A 32 43.705 3.508 -1.462 1.00 0.00 N ATOM 444 CA ILE A 32 44.487 4.369 -0.582 1.00 0.00 C ATOM 445 C ILE A 32 45.556 3.557 0.140 1.00 0.00 C ATOM 446 O ILE A 32 46.721 3.949 0.185 1.00 0.00 O ATOM 447 CB ILE A 32 43.571 5.046 0.433 1.00 0.00 C ATOM 448 CG1 ILE A 32 42.506 5.876 -0.282 1.00 0.00 C ATOM 449 CG2 ILE A 32 44.376 5.922 1.387 1.00 0.00 C ATOM 450 CD1 ILE A 32 41.550 6.527 0.714 1.00 0.00 C ATOM 0 H ILE A 32 42.920 3.042 -1.006 1.00 0.00 H new ATOM 0 HA ILE A 32 44.977 5.134 -1.185 1.00 0.00 H new ATOM 0 HB ILE A 32 43.075 4.271 1.017 1.00 0.00 H new ATOM 0 HG12 ILE A 32 42.986 6.646 -0.885 1.00 0.00 H new ATOM 0 HG13 ILE A 32 41.944 5.240 -0.966 1.00 0.00 H new ATOM 0 HG21 ILE A 32 43.703 6.395 2.102 1.00 0.00 H new ATOM 0 HG22 ILE A 32 45.100 5.307 1.922 1.00 0.00 H new ATOM 0 HG23 ILE A 32 44.901 6.691 0.820 1.00 0.00 H new ATOM 0 HD11 ILE A 32 40.804 7.111 0.174 1.00 0.00 H new ATOM 0 HD12 ILE A 32 41.052 5.754 1.299 1.00 0.00 H new ATOM 0 HD13 ILE A 32 42.110 7.182 1.381 1.00 0.00 H new ATOM 462 N VAL A 33 45.151 2.423 0.703 1.00 0.00 N ATOM 463 CA VAL A 33 46.058 1.552 1.422 1.00 0.00 C ATOM 464 C VAL A 33 47.060 0.916 0.461 1.00 0.00 C ATOM 465 O VAL A 33 48.158 0.532 0.863 1.00 0.00 O ATOM 466 CB VAL A 33 45.238 0.480 2.128 1.00 0.00 C ATOM 467 CG1 VAL A 33 46.145 -0.553 2.769 1.00 0.00 C ATOM 468 CG2 VAL A 33 44.321 1.108 3.173 1.00 0.00 C ATOM 0 H VAL A 33 44.188 2.088 0.671 1.00 0.00 H new ATOM 0 HA VAL A 33 46.622 2.127 2.156 1.00 0.00 H new ATOM 0 HB VAL A 33 44.620 -0.022 1.384 1.00 0.00 H new ATOM 0 HG11 VAL A 33 45.539 -1.310 3.268 1.00 0.00 H new ATOM 0 HG12 VAL A 33 46.757 -1.026 2.001 1.00 0.00 H new ATOM 0 HG13 VAL A 33 46.792 -0.066 3.499 1.00 0.00 H new ATOM 0 HG21 VAL A 33 43.743 0.327 3.667 1.00 0.00 H new ATOM 0 HG22 VAL A 33 44.921 1.638 3.913 1.00 0.00 H new ATOM 0 HG23 VAL A 33 43.642 1.809 2.687 1.00 0.00 H new ATOM 478 N GLY A 34 46.673 0.802 -0.804 1.00 0.00 N ATOM 479 CA GLY A 34 47.537 0.205 -1.818 1.00 0.00 C ATOM 480 C GLY A 34 48.754 1.081 -2.084 1.00 0.00 C ATOM 481 O GLY A 34 49.890 0.613 -2.014 1.00 0.00 O ATOM 0 H GLY A 34 45.767 1.115 -1.153 1.00 0.00 H new ATOM 0 HA2 GLY A 34 47.860 -0.783 -1.489 1.00 0.00 H new ATOM 0 HA3 GLY A 34 46.976 0.065 -2.742 1.00 0.00 H new ATOM 485 N ALA A 35 48.515 2.355 -2.386 1.00 0.00 N ATOM 486 CA ALA A 35 49.601 3.297 -2.658 1.00 0.00 C ATOM 487 C ALA A 35 50.687 3.171 -1.595 1.00 0.00 C ATOM 488 O ALA A 35 51.864 3.415 -1.857 1.00 0.00 O ATOM 489 CB ALA A 35 49.059 4.723 -2.678 1.00 0.00 C ATOM 0 H ALA A 35 47.581 2.760 -2.449 1.00 0.00 H new ATOM 0 HA ALA A 35 50.032 3.064 -3.632 1.00 0.00 H new ATOM 0 HB1 ALA A 35 49.873 5.419 -2.881 1.00 0.00 H new ATOM 0 HB2 ALA A 35 48.302 4.813 -3.457 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.615 4.957 -1.711 1.00 0.00 H new ATOM 495 N THR A 36 50.274 2.776 -0.397 1.00 0.00 N ATOM 496 CA THR A 36 51.193 2.600 0.719 1.00 0.00 C ATOM 497 C THR A 36 52.027 1.337 0.515 1.00 0.00 C ATOM 498 O THR A 36 53.253 1.372 0.614 1.00 0.00 O ATOM 499 CB THR A 36 50.392 2.527 2.024 1.00 0.00 C ATOM 500 OG1 THR A 36 49.868 3.808 2.338 1.00 0.00 O ATOM 501 CG2 THR A 36 51.244 2.018 3.182 1.00 0.00 C ATOM 0 H THR A 36 49.300 2.570 -0.173 1.00 0.00 H new ATOM 0 HA THR A 36 51.876 3.448 0.774 1.00 0.00 H new ATOM 0 HB THR A 36 49.576 1.820 1.876 1.00 0.00 H new ATOM 0 HG1 THR A 36 49.355 3.756 3.172 1.00 0.00 H new ATOM 0 HG21 THR A 36 50.640 1.981 4.089 1.00 0.00 H new ATOM 0 HG22 THR A 36 51.613 1.019 2.950 1.00 0.00 H new ATOM 0 HG23 THR A 36 52.088 2.690 3.336 1.00 0.00 H new ATOM 509 N ILE A 37 51.359 0.224 0.224 1.00 0.00 N ATOM 510 CA ILE A 37 52.045 -1.043 0.002 1.00 0.00 C ATOM 511 C ILE A 37 53.150 -0.869 -1.029 1.00 0.00 C ATOM 512 O ILE A 37 54.216 -1.476 -0.921 1.00 0.00 O ATOM 513 CB ILE A 37 51.047 -2.092 -0.474 1.00 0.00 C ATOM 514 CG1 ILE A 37 49.886 -2.210 0.513 1.00 0.00 C ATOM 515 CG2 ILE A 37 51.731 -3.442 -0.660 1.00 0.00 C ATOM 516 CD1 ILE A 37 50.385 -2.445 1.937 1.00 0.00 C ATOM 0 H ILE A 37 50.344 0.175 0.137 1.00 0.00 H new ATOM 0 HA ILE A 37 52.492 -1.373 0.940 1.00 0.00 H new ATOM 0 HB ILE A 37 50.650 -1.775 -1.439 1.00 0.00 H new ATOM 0 HG12 ILE A 37 49.286 -1.300 0.482 1.00 0.00 H new ATOM 0 HG13 ILE A 37 49.235 -3.031 0.214 1.00 0.00 H new ATOM 0 HG21 ILE A 37 51.001 -4.176 -1.000 1.00 0.00 H new ATOM 0 HG22 ILE A 37 52.524 -3.349 -1.402 1.00 0.00 H new ATOM 0 HG23 ILE A 37 52.158 -3.767 0.289 1.00 0.00 H new ATOM 0 HD11 ILE A 37 49.533 -2.524 2.613 1.00 0.00 H new ATOM 0 HD12 ILE A 37 50.963 -3.368 1.972 1.00 0.00 H new ATOM 0 HD13 ILE A 37 51.015 -1.610 2.244 1.00 0.00 H new ATOM 528 N GLY A 38 52.892 -0.029 -2.026 1.00 0.00 N ATOM 529 CA GLY A 38 53.867 0.238 -3.077 1.00 0.00 C ATOM 530 C GLY A 38 55.191 0.667 -2.480 1.00 0.00 C ATOM 531 O GLY A 38 56.182 -0.061 -2.539 1.00 0.00 O ATOM 0 H GLY A 38 52.014 0.480 -2.128 1.00 0.00 H new ATOM 0 HA2 GLY A 38 54.009 -0.656 -3.685 1.00 0.00 H new ATOM 0 HA3 GLY A 38 53.491 1.018 -3.740 1.00 0.00 H new ATOM 535 N ILE A 39 55.196 1.860 -1.905 1.00 0.00 N ATOM 536 CA ILE A 39 56.390 2.413 -1.288 1.00 0.00 C ATOM 537 C ILE A 39 57.039 1.390 -0.357 1.00 0.00 C ATOM 538 O ILE A 39 58.257 1.213 -0.374 1.00 0.00 O ATOM 539 CB ILE A 39 56.022 3.681 -0.523 1.00 0.00 C ATOM 540 CG1 ILE A 39 55.447 4.735 -1.471 1.00 0.00 C ATOM 541 CG2 ILE A 39 57.234 4.233 0.202 1.00 0.00 C ATOM 542 CD1 ILE A 39 54.190 5.374 -0.892 1.00 0.00 C ATOM 0 H ILE A 39 54.378 2.468 -1.853 1.00 0.00 H new ATOM 0 HA ILE A 39 57.113 2.661 -2.065 1.00 0.00 H new ATOM 0 HB ILE A 39 55.260 3.426 0.214 1.00 0.00 H new ATOM 0 HG12 ILE A 39 56.195 5.505 -1.659 1.00 0.00 H new ATOM 0 HG13 ILE A 39 55.214 4.275 -2.431 1.00 0.00 H new ATOM 0 HG21 ILE A 39 56.954 5.137 0.742 1.00 0.00 H new ATOM 0 HG22 ILE A 39 57.606 3.489 0.907 1.00 0.00 H new ATOM 0 HG23 ILE A 39 58.014 4.470 -0.521 1.00 0.00 H new ATOM 0 HD11 ILE A 39 53.806 6.118 -1.589 1.00 0.00 H new ATOM 0 HD12 ILE A 39 53.434 4.606 -0.728 1.00 0.00 H new ATOM 0 HD13 ILE A 39 54.430 5.855 0.056 1.00 0.00 H new ATOM 554 N LYS A 40 56.224 0.714 0.448 1.00 0.00 N ATOM 555 CA LYS A 40 56.733 -0.294 1.372 1.00 0.00 C ATOM 556 C LYS A 40 57.587 -1.311 0.626 1.00 0.00 C ATOM 557 O LYS A 40 58.713 -1.602 1.026 1.00 0.00 O ATOM 558 CB LYS A 40 55.575 -0.997 2.067 1.00 0.00 C ATOM 559 CG LYS A 40 55.786 -1.090 3.580 1.00 0.00 C ATOM 560 CD LYS A 40 55.117 0.068 4.333 1.00 0.00 C ATOM 561 CE LYS A 40 55.653 1.448 3.924 1.00 0.00 C ATOM 562 NZ LYS A 40 54.675 2.522 4.262 1.00 0.00 N ATOM 0 H LYS A 40 55.213 0.845 0.479 1.00 0.00 H new ATOM 0 HA LYS A 40 57.351 0.200 2.122 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.649 -0.459 1.862 1.00 0.00 H new ATOM 0 HB3 LYS A 40 55.459 -1.999 1.655 1.00 0.00 H new ATOM 0 HG2 LYS A 40 55.385 -2.036 3.943 1.00 0.00 H new ATOM 0 HG3 LYS A 40 56.854 -1.092 3.796 1.00 0.00 H new ATOM 0 HD2 LYS A 40 54.042 0.036 4.154 1.00 0.00 H new ATOM 0 HD3 LYS A 40 55.266 -0.069 5.404 1.00 0.00 H new ATOM 0 HE2 LYS A 40 56.599 1.640 4.431 1.00 0.00 H new ATOM 0 HE3 LYS A 40 55.857 1.460 2.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 54.459 3.076 3.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 53.801 2.093 4.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 55.083 3.147 4.986 1.00 0.00 H new ATOM 576 N LEU A 41 57.044 -1.848 -0.460 1.00 0.00 N ATOM 577 CA LEU A 41 57.753 -2.835 -1.267 1.00 0.00 C ATOM 578 C LEU A 41 59.084 -2.271 -1.754 1.00 0.00 C ATOM 579 O LEU A 41 60.030 -3.017 -2.009 1.00 0.00 O ATOM 580 CB LEU A 41 56.893 -3.239 -2.463 1.00 0.00 C ATOM 581 CG LEU A 41 55.894 -4.339 -2.089 1.00 0.00 C ATOM 582 CD1 LEU A 41 54.780 -4.421 -3.128 1.00 0.00 C ATOM 583 CD2 LEU A 41 56.587 -5.695 -1.943 1.00 0.00 C ATOM 0 H LEU A 41 56.112 -1.616 -0.803 1.00 0.00 H new ATOM 0 HA LEU A 41 57.951 -3.712 -0.651 1.00 0.00 H new ATOM 0 HB2 LEU A 41 56.354 -2.368 -2.836 1.00 0.00 H new ATOM 0 HB3 LEU A 41 57.534 -3.588 -3.272 1.00 0.00 H new ATOM 0 HG LEU A 41 55.458 -4.080 -1.124 1.00 0.00 H new ATOM 0 HD11 LEU A 41 54.079 -5.207 -2.848 1.00 0.00 H new ATOM 0 HD12 LEU A 41 54.256 -3.467 -3.175 1.00 0.00 H new ATOM 0 HD13 LEU A 41 55.209 -4.648 -4.104 1.00 0.00 H new ATOM 0 HD21 LEU A 41 55.850 -6.453 -1.677 1.00 0.00 H new ATOM 0 HD22 LEU A 41 57.061 -5.965 -2.887 1.00 0.00 H new ATOM 0 HD23 LEU A 41 57.344 -5.635 -1.161 1.00 0.00 H new ATOM 595 N PHE A 42 59.146 -0.950 -1.888 1.00 0.00 N ATOM 596 CA PHE A 42 60.355 -0.276 -2.353 1.00 0.00 C ATOM 597 C PHE A 42 61.437 -0.288 -1.281 1.00 0.00 C ATOM 598 O PHE A 42 62.608 -0.524 -1.574 1.00 0.00 O ATOM 599 CB PHE A 42 60.028 1.164 -2.734 1.00 0.00 C ATOM 600 CG PHE A 42 61.031 1.765 -3.688 1.00 0.00 C ATOM 601 CD1 PHE A 42 62.357 1.910 -3.309 1.00 0.00 C ATOM 602 CD2 PHE A 42 60.622 2.182 -4.945 1.00 0.00 C ATOM 603 CE1 PHE A 42 63.270 2.470 -4.187 1.00 0.00 C ATOM 604 CE2 PHE A 42 61.537 2.739 -5.822 1.00 0.00 C ATOM 605 CZ PHE A 42 62.861 2.884 -5.443 1.00 0.00 C ATOM 0 H PHE A 42 58.370 -0.322 -1.680 1.00 0.00 H new ATOM 0 HA PHE A 42 60.730 -0.812 -3.225 1.00 0.00 H new ATOM 0 HB2 PHE A 42 59.038 1.198 -3.188 1.00 0.00 H new ATOM 0 HB3 PHE A 42 59.985 1.772 -1.830 1.00 0.00 H new ATOM 0 HD1 PHE A 42 62.678 1.586 -2.330 1.00 0.00 H new ATOM 0 HD2 PHE A 42 59.589 2.072 -5.240 1.00 0.00 H new ATOM 0 HE1 PHE A 42 64.302 2.584 -3.891 1.00 0.00 H new ATOM 0 HE2 PHE A 42 61.218 3.061 -6.802 1.00 0.00 H new ATOM 0 HZ PHE A 42 63.574 3.320 -6.127 1.00 0.00 H new ATOM 615 N LYS A 43 61.046 -0.019 -0.040 1.00 0.00 N ATOM 616 CA LYS A 43 61.999 0.011 1.066 1.00 0.00 C ATOM 617 C LYS A 43 62.700 -1.335 1.222 1.00 0.00 C ATOM 618 O LYS A 43 63.738 -1.425 1.878 1.00 0.00 O ATOM 619 CB LYS A 43 61.289 0.375 2.367 1.00 0.00 C ATOM 620 CG LYS A 43 60.918 1.867 2.401 1.00 0.00 C ATOM 621 CD LYS A 43 62.038 2.758 2.972 1.00 0.00 C ATOM 622 CE LYS A 43 62.253 4.015 2.121 1.00 0.00 C ATOM 623 NZ LYS A 43 60.991 4.452 1.457 1.00 0.00 N ATOM 0 H LYS A 43 60.082 0.180 0.226 1.00 0.00 H new ATOM 0 HA LYS A 43 62.750 0.769 0.841 1.00 0.00 H new ATOM 0 HB2 LYS A 43 60.388 -0.229 2.473 1.00 0.00 H new ATOM 0 HB3 LYS A 43 61.933 0.139 3.214 1.00 0.00 H new ATOM 0 HG2 LYS A 43 60.679 2.198 1.391 1.00 0.00 H new ATOM 0 HG3 LYS A 43 60.017 1.997 3.001 1.00 0.00 H new ATOM 0 HD2 LYS A 43 61.788 3.048 3.992 1.00 0.00 H new ATOM 0 HD3 LYS A 43 62.966 2.189 3.021 1.00 0.00 H new ATOM 0 HE2 LYS A 43 62.631 4.821 2.750 1.00 0.00 H new ATOM 0 HE3 LYS A 43 63.013 3.817 1.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 61.079 5.446 1.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 60.816 3.860 0.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 60.197 4.355 2.122 1.00 0.00 H new ATOM 637 N LYS A 44 62.132 -2.385 0.631 1.00 0.00 N ATOM 638 CA LYS A 44 62.718 -3.717 0.729 1.00 0.00 C ATOM 639 C LYS A 44 63.678 -3.977 -0.426 1.00 0.00 C ATOM 640 O LYS A 44 64.840 -4.319 -0.209 1.00 0.00 O ATOM 641 CB LYS A 44 61.612 -4.776 0.745 1.00 0.00 C ATOM 642 CG LYS A 44 62.174 -6.191 0.917 1.00 0.00 C ATOM 643 CD LYS A 44 61.786 -7.085 -0.271 1.00 0.00 C ATOM 644 CE LYS A 44 61.832 -8.592 0.074 1.00 0.00 C ATOM 645 NZ LYS A 44 61.757 -8.836 1.545 1.00 0.00 N ATOM 0 H LYS A 44 61.273 -2.338 0.083 1.00 0.00 H new ATOM 0 HA LYS A 44 63.283 -3.775 1.660 1.00 0.00 H new ATOM 0 HB2 LYS A 44 60.916 -4.561 1.556 1.00 0.00 H new ATOM 0 HB3 LYS A 44 61.045 -4.722 -0.184 1.00 0.00 H new ATOM 0 HG2 LYS A 44 63.260 -6.147 1.004 1.00 0.00 H new ATOM 0 HG3 LYS A 44 61.797 -6.626 1.843 1.00 0.00 H new ATOM 0 HD2 LYS A 44 60.782 -6.824 -0.604 1.00 0.00 H new ATOM 0 HD3 LYS A 44 62.460 -6.887 -1.105 1.00 0.00 H new ATOM 0 HE2 LYS A 44 61.005 -9.102 -0.420 1.00 0.00 H new ATOM 0 HE3 LYS A 44 62.752 -9.025 -0.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 61.672 -9.857 1.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 62.619 -8.476 2.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 60.928 -8.346 1.936 1.00 0.00 H new ATOM 659 N PHE A 45 63.192 -3.820 -1.654 1.00 0.00 N ATOM 660 CA PHE A 45 64.019 -4.047 -2.830 1.00 0.00 C ATOM 661 C PHE A 45 64.878 -2.832 -3.139 1.00 0.00 C ATOM 662 O PHE A 45 66.072 -2.970 -3.397 1.00 0.00 O ATOM 663 CB PHE A 45 63.155 -4.373 -4.042 1.00 0.00 C ATOM 664 CG PHE A 45 62.968 -5.866 -4.241 1.00 0.00 C ATOM 665 CD1 PHE A 45 64.027 -6.639 -4.715 1.00 0.00 C ATOM 666 CD2 PHE A 45 61.748 -6.475 -3.957 1.00 0.00 C ATOM 667 CE1 PHE A 45 63.862 -8.001 -4.901 1.00 0.00 C ATOM 668 CE2 PHE A 45 61.593 -7.838 -4.146 1.00 0.00 C ATOM 669 CZ PHE A 45 62.647 -8.599 -4.617 1.00 0.00 C ATOM 0 H PHE A 45 62.233 -3.538 -1.858 1.00 0.00 H new ATOM 0 HA PHE A 45 64.670 -4.894 -2.612 1.00 0.00 H new ATOM 0 HB2 PHE A 45 62.180 -3.901 -3.926 1.00 0.00 H new ATOM 0 HB3 PHE A 45 63.612 -3.946 -4.935 1.00 0.00 H new ATOM 0 HD1 PHE A 45 64.977 -6.175 -4.937 1.00 0.00 H new ATOM 0 HD2 PHE A 45 60.922 -5.884 -3.589 1.00 0.00 H new ATOM 0 HE1 PHE A 45 64.683 -8.598 -5.269 1.00 0.00 H new ATOM 0 HE2 PHE A 45 60.646 -8.308 -3.925 1.00 0.00 H new ATOM 0 HZ PHE A 45 62.522 -9.662 -4.763 1.00 0.00 H new ATOM 679 N THR A 46 64.276 -1.644 -3.108 1.00 0.00 N ATOM 680 CA THR A 46 64.997 -0.396 -3.379 1.00 0.00 C ATOM 681 C THR A 46 66.013 -0.572 -4.511 1.00 0.00 C ATOM 682 O THR A 46 67.151 -0.115 -4.419 1.00 0.00 O ATOM 683 CB THR A 46 65.693 0.082 -2.105 1.00 0.00 C ATOM 684 OG1 THR A 46 66.658 1.077 -2.409 1.00 0.00 O ATOM 685 CG2 THR A 46 66.353 -1.088 -1.380 1.00 0.00 C ATOM 0 H THR A 46 63.286 -1.517 -2.897 1.00 0.00 H new ATOM 0 HA THR A 46 64.275 0.355 -3.700 1.00 0.00 H new ATOM 0 HB THR A 46 64.939 0.516 -1.448 1.00 0.00 H new ATOM 0 HG1 THR A 46 67.384 0.679 -2.933 1.00 0.00 H new ATOM 0 HG21 THR A 46 66.843 -0.726 -0.476 1.00 0.00 H new ATOM 0 HG22 THR A 46 65.595 -1.824 -1.112 1.00 0.00 H new ATOM 0 HG23 THR A 46 67.093 -1.550 -2.033 1.00 0.00 H new ATOM 693 N SER A 47 65.588 -1.240 -5.580 1.00 0.00 N ATOM 694 CA SER A 47 66.454 -1.480 -6.731 1.00 0.00 C ATOM 695 C SER A 47 67.797 -2.049 -6.286 1.00 0.00 C ATOM 696 O SER A 47 68.833 -1.402 -6.427 1.00 0.00 O ATOM 697 CB SER A 47 66.669 -0.178 -7.497 1.00 0.00 C ATOM 698 OG SER A 47 66.833 0.906 -6.593 1.00 0.00 O ATOM 0 H SER A 47 64.648 -1.625 -5.673 1.00 0.00 H new ATOM 0 HA SER A 47 65.970 -2.207 -7.383 1.00 0.00 H new ATOM 0 HB2 SER A 47 67.549 -0.265 -8.135 1.00 0.00 H new ATOM 0 HB3 SER A 47 65.818 0.011 -8.152 1.00 0.00 H new ATOM 0 HG SER A 47 67.519 0.679 -5.931 1.00 0.00 H new ATOM 704 N LYS A 48 67.772 -3.264 -5.745 1.00 0.00 N ATOM 705 CA LYS A 48 68.984 -3.924 -5.273 1.00 0.00 C ATOM 706 C LYS A 48 70.075 -3.869 -6.336 1.00 0.00 C ATOM 707 O LYS A 48 71.222 -3.527 -6.045 1.00 0.00 O ATOM 708 CB LYS A 48 68.686 -5.381 -4.915 1.00 0.00 C ATOM 709 CG LYS A 48 68.065 -5.516 -3.524 1.00 0.00 C ATOM 710 CD LYS A 48 69.141 -5.652 -2.447 1.00 0.00 C ATOM 711 CE LYS A 48 68.610 -6.396 -1.226 1.00 0.00 C ATOM 712 NZ LYS A 48 68.435 -7.849 -1.513 1.00 0.00 N ATOM 0 H LYS A 48 66.921 -3.813 -5.623 1.00 0.00 H new ATOM 0 HA LYS A 48 69.334 -3.400 -4.384 1.00 0.00 H new ATOM 0 HB2 LYS A 48 68.009 -5.805 -5.657 1.00 0.00 H new ATOM 0 HB3 LYS A 48 69.608 -5.960 -4.958 1.00 0.00 H new ATOM 0 HG2 LYS A 48 67.445 -4.644 -3.314 1.00 0.00 H new ATOM 0 HG3 LYS A 48 67.410 -6.387 -3.499 1.00 0.00 H new ATOM 0 HD2 LYS A 48 70.001 -6.183 -2.854 1.00 0.00 H new ATOM 0 HD3 LYS A 48 69.489 -4.663 -2.150 1.00 0.00 H new ATOM 0 HE2 LYS A 48 69.299 -6.268 -0.391 1.00 0.00 H new ATOM 0 HE3 LYS A 48 67.656 -5.966 -0.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 68.373 -8.375 -0.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 67.562 -7.992 -2.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 69.248 -8.195 -2.061 1.00 0.00 H new ATOM 726 N ALA A 49 69.715 -4.217 -7.570 1.00 0.00 N ATOM 727 CA ALA A 49 70.655 -4.221 -8.686 1.00 0.00 C ATOM 728 C ALA A 49 71.574 -3.000 -8.640 1.00 0.00 C ATOM 729 O ALA A 49 72.689 -3.072 -8.120 1.00 0.00 O ATOM 730 CB ALA A 49 69.891 -4.249 -10.006 1.00 0.00 C ATOM 0 H ALA A 49 68.769 -4.502 -7.822 1.00 0.00 H new ATOM 0 HA ALA A 49 71.275 -5.114 -8.606 1.00 0.00 H new ATOM 0 HB1 ALA A 49 70.598 -4.252 -10.836 1.00 0.00 H new ATOM 0 HB2 ALA A 49 69.275 -5.147 -10.051 1.00 0.00 H new ATOM 0 HB3 ALA A 49 69.253 -3.368 -10.076 1.00 0.00 H new ATOM 736 N SER A 50 71.104 -1.884 -9.187 1.00 0.00 N ATOM 737 CA SER A 50 71.882 -0.655 -9.209 1.00 0.00 C ATOM 738 C SER A 50 71.731 0.094 -7.891 1.00 0.00 C ATOM 739 O SER A 50 71.755 1.342 -7.908 1.00 0.00 O ATOM 740 CB SER A 50 71.425 0.227 -10.365 1.00 0.00 C ATOM 741 OG SER A 50 70.207 0.881 -10.036 1.00 0.00 O ATOM 742 OXT SER A 50 71.589 -0.571 -6.842 1.00 0.00 O ATOM 0 H SER A 50 70.185 -1.807 -9.622 1.00 0.00 H new ATOM 0 HA SER A 50 72.933 -0.909 -9.346 1.00 0.00 H new ATOM 0 HB2 SER A 50 72.193 0.967 -10.592 1.00 0.00 H new ATOM 0 HB3 SER A 50 71.290 -0.378 -11.261 1.00 0.00 H new ATOM 0 HG SER A 50 70.374 1.556 -9.346 1.00 0.00 H new TER 748 SER A 50