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 Single : A 1 ALA N :NH3+ -171:sc= -0.0972 (180deg=-0.184) USER MOD Single : A 8 LYS NZ :NH3+ -112:sc= -1.79! (180deg=-3.18!) USER MOD Single : A 12 ASN : amide:sc= -0.115 X(o=-0.12,f=0.24) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.806 K(o=-0.81,f=-3.9!) USER MOD Single : A 17 SER OG : rot -99:sc= 1.08 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 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+ -153:sc= -1.04 (180deg=-1.85!) USER MOD Single : A 43 LYS NZ :NH3+ 156:sc= -0.409 (180deg=-1.95!) USER MOD Single : A 44 LYS NZ :NH3+ 159:sc= -0.511 (180deg=-1.61!) USER MOD Single : A 46 THR OG1 : rot -116:sc= 1.21 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= -0.0258 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 42.400 19.076 24.328 1.00 0.00 N ATOM 2 CA ALA A 1 43.197 17.857 24.010 1.00 0.00 C ATOM 3 C ALA A 1 43.206 16.898 25.199 1.00 0.00 C ATOM 4 O ALA A 1 43.536 15.722 25.051 1.00 0.00 O ATOM 5 CB ALA A 1 44.638 18.228 23.645 1.00 0.00 C ATOM 0 H1 ALA A 1 42.276 19.644 23.466 1.00 0.00 H new ATOM 0 H2 ALA A 1 41.468 18.796 24.695 1.00 0.00 H new ATOM 0 H3 ALA A 1 42.899 19.640 25.045 1.00 0.00 H new ATOM 0 HA ALA A 1 42.730 17.367 23.156 1.00 0.00 H new ATOM 0 HB1 ALA A 1 45.200 17.322 23.417 1.00 0.00 H new ATOM 0 HB2 ALA A 1 44.636 18.883 22.774 1.00 0.00 H new ATOM 0 HB3 ALA A 1 45.105 18.743 24.484 1.00 0.00 H new ATOM 13 N GLU A 2 42.845 17.403 26.380 1.00 0.00 N ATOM 14 CA GLU A 2 42.815 16.587 27.594 1.00 0.00 C ATOM 15 C GLU A 2 42.174 15.229 27.320 1.00 0.00 C ATOM 16 O GLU A 2 40.959 15.127 27.157 1.00 0.00 O ATOM 17 CB GLU A 2 42.035 17.314 28.685 1.00 0.00 C ATOM 18 CG GLU A 2 42.854 18.449 29.290 1.00 0.00 C ATOM 19 CD GLU A 2 42.159 19.784 29.058 1.00 0.00 C ATOM 20 OE1 GLU A 2 41.419 19.904 28.059 1.00 0.00 O ATOM 21 OE2 GLU A 2 42.356 20.708 29.874 1.00 0.00 O ATOM 0 H GLU A 2 42.569 18.375 26.521 1.00 0.00 H new ATOM 0 HA GLU A 2 43.841 16.424 27.925 1.00 0.00 H new ATOM 0 HB2 GLU A 2 41.110 17.712 28.269 1.00 0.00 H new ATOM 0 HB3 GLU A 2 41.755 16.608 29.467 1.00 0.00 H new ATOM 0 HG2 GLU A 2 42.987 18.281 30.359 1.00 0.00 H new ATOM 0 HG3 GLU A 2 43.849 18.467 28.844 1.00 0.00 H new ATOM 28 N GLY A 3 43.001 14.190 27.272 1.00 0.00 N ATOM 29 CA GLY A 3 42.518 12.840 27.021 1.00 0.00 C ATOM 30 C GLY A 3 43.617 11.818 27.277 1.00 0.00 C ATOM 31 O GLY A 3 44.645 11.814 26.600 1.00 0.00 O ATOM 0 H GLY A 3 44.010 14.259 27.404 1.00 0.00 H new ATOM 0 HA2 GLY A 3 41.662 12.630 27.663 1.00 0.00 H new ATOM 0 HA3 GLY A 3 42.172 12.758 25.991 1.00 0.00 H new ATOM 35 N ASP A 4 43.393 10.954 28.262 1.00 0.00 N ATOM 36 CA ASP A 4 44.363 9.924 28.614 1.00 0.00 C ATOM 37 C ASP A 4 43.755 8.539 28.435 1.00 0.00 C ATOM 38 O ASP A 4 43.586 7.797 29.402 1.00 0.00 O ATOM 39 CB ASP A 4 44.818 10.110 30.059 1.00 0.00 C ATOM 40 CG ASP A 4 45.820 9.029 30.442 1.00 0.00 C ATOM 41 OD1 ASP A 4 46.481 8.481 29.537 1.00 0.00 O ATOM 42 OD2 ASP A 4 45.942 8.732 31.650 1.00 0.00 O ATOM 0 H ASP A 4 42.547 10.947 28.831 1.00 0.00 H new ATOM 0 HA ASP A 4 45.225 10.015 27.953 1.00 0.00 H new ATOM 0 HB2 ASP A 4 45.270 11.094 30.181 1.00 0.00 H new ATOM 0 HB3 ASP A 4 43.957 10.070 30.726 1.00 0.00 H new ATOM 47 N ASP A 5 43.429 8.195 27.194 1.00 0.00 N ATOM 48 CA ASP A 5 42.843 6.898 26.885 1.00 0.00 C ATOM 49 C ASP A 5 42.661 6.743 25.379 1.00 0.00 C ATOM 50 O ASP A 5 42.322 7.699 24.684 1.00 0.00 O ATOM 51 CB ASP A 5 41.500 6.748 27.596 1.00 0.00 C ATOM 52 CG ASP A 5 41.109 5.279 27.681 1.00 0.00 C ATOM 53 OD1 ASP A 5 41.883 4.489 28.262 1.00 0.00 O ATOM 54 OD2 ASP A 5 40.029 4.919 27.167 1.00 0.00 O ATOM 0 H ASP A 5 43.562 8.800 26.383 1.00 0.00 H new ATOM 0 HA ASP A 5 43.518 6.117 27.235 1.00 0.00 H new ATOM 0 HB2 ASP A 5 41.561 7.174 28.598 1.00 0.00 H new ATOM 0 HB3 ASP A 5 40.732 7.305 27.059 1.00 0.00 H new ATOM 59 N PRO A 6 42.893 5.525 24.854 1.00 0.00 N ATOM 60 CA PRO A 6 42.761 5.235 23.421 1.00 0.00 C ATOM 61 C PRO A 6 41.326 4.905 23.013 1.00 0.00 C ATOM 62 O PRO A 6 41.090 4.373 21.929 1.00 0.00 O ATOM 63 CB PRO A 6 43.660 4.025 23.220 1.00 0.00 C ATOM 64 CG PRO A 6 43.743 3.343 24.551 1.00 0.00 C ATOM 65 CD PRO A 6 43.306 4.332 25.610 1.00 0.00 C ATOM 0 HA PRO A 6 43.034 6.096 22.811 1.00 0.00 H new ATOM 0 HB2 PRO A 6 43.249 3.356 22.464 1.00 0.00 H new ATOM 0 HB3 PRO A 6 44.649 4.327 22.875 1.00 0.00 H new ATOM 0 HG2 PRO A 6 43.104 2.460 24.567 1.00 0.00 H new ATOM 0 HG3 PRO A 6 44.761 3.004 24.743 1.00 0.00 H new ATOM 0 HD2 PRO A 6 42.484 3.937 26.207 1.00 0.00 H new ATOM 0 HD3 PRO A 6 44.119 4.561 26.299 1.00 0.00 H new ATOM 73 N ALA A 7 40.370 5.219 23.885 1.00 0.00 N ATOM 74 CA ALA A 7 38.957 4.951 23.616 1.00 0.00 C ATOM 75 C ALA A 7 38.583 5.355 22.191 1.00 0.00 C ATOM 76 O ALA A 7 37.672 4.782 21.595 1.00 0.00 O ATOM 77 CB ALA A 7 38.085 5.705 24.615 1.00 0.00 C ATOM 0 H ALA A 7 40.548 5.661 24.787 1.00 0.00 H new ATOM 0 HA ALA A 7 38.787 3.880 23.723 1.00 0.00 H new ATOM 0 HB1 ALA A 7 37.035 5.500 24.408 1.00 0.00 H new ATOM 0 HB2 ALA A 7 38.326 5.379 25.627 1.00 0.00 H new ATOM 0 HB3 ALA A 7 38.271 6.775 24.525 1.00 0.00 H new ATOM 83 N LYS A 8 39.292 6.344 21.650 1.00 0.00 N ATOM 84 CA LYS A 8 39.039 6.824 20.299 1.00 0.00 C ATOM 85 C LYS A 8 38.959 5.657 19.322 1.00 0.00 C ATOM 86 O LYS A 8 38.230 5.712 18.332 1.00 0.00 O ATOM 87 CB LYS A 8 40.152 7.775 19.880 1.00 0.00 C ATOM 88 CG LYS A 8 41.494 7.045 19.764 1.00 0.00 C ATOM 89 CD LYS A 8 42.647 8.008 19.427 1.00 0.00 C ATOM 90 CE LYS A 8 42.541 9.351 20.166 1.00 0.00 C ATOM 91 NZ LYS A 8 42.213 9.161 21.609 1.00 0.00 N ATOM 0 H LYS A 8 40.049 6.829 22.132 1.00 0.00 H new ATOM 0 HA LYS A 8 38.085 7.351 20.286 1.00 0.00 H new ATOM 0 HB2 LYS A 8 39.901 8.233 18.923 1.00 0.00 H new ATOM 0 HB3 LYS A 8 40.236 8.582 20.607 1.00 0.00 H new ATOM 0 HG2 LYS A 8 41.711 6.534 20.702 1.00 0.00 H new ATOM 0 HG3 LYS A 8 41.424 6.279 18.992 1.00 0.00 H new ATOM 0 HD2 LYS A 8 43.595 7.534 19.680 1.00 0.00 H new ATOM 0 HD3 LYS A 8 42.659 8.190 18.352 1.00 0.00 H new ATOM 0 HE2 LYS A 8 43.483 9.892 20.075 1.00 0.00 H new ATOM 0 HE3 LYS A 8 41.773 9.966 19.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 41.255 9.519 21.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 42.257 8.149 21.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 42.898 9.683 22.192 1.00 0.00 H new ATOM 105 N ALA A 9 39.713 4.602 19.608 1.00 0.00 N ATOM 106 CA ALA A 9 39.728 3.417 18.756 1.00 0.00 C ATOM 107 C ALA A 9 38.318 2.869 18.588 1.00 0.00 C ATOM 108 O ALA A 9 37.986 2.289 17.554 1.00 0.00 O ATOM 109 CB ALA A 9 40.631 2.348 19.366 1.00 0.00 C ATOM 0 H ALA A 9 40.323 4.542 20.424 1.00 0.00 H new ATOM 0 HA ALA A 9 40.115 3.696 17.776 1.00 0.00 H new ATOM 0 HB1 ALA A 9 40.637 1.467 18.724 1.00 0.00 H new ATOM 0 HB2 ALA A 9 41.645 2.737 19.457 1.00 0.00 H new ATOM 0 HB3 ALA A 9 40.257 2.076 20.353 1.00 0.00 H new ATOM 115 N ALA A 10 37.490 3.056 19.612 1.00 0.00 N ATOM 116 CA ALA A 10 36.111 2.581 19.581 1.00 0.00 C ATOM 117 C ALA A 10 35.251 3.507 18.731 1.00 0.00 C ATOM 118 O ALA A 10 34.487 3.053 17.880 1.00 0.00 O ATOM 119 CB ALA A 10 35.552 2.508 20.999 1.00 0.00 C ATOM 0 H ALA A 10 37.751 3.534 20.475 1.00 0.00 H new ATOM 0 HA ALA A 10 36.095 1.585 19.140 1.00 0.00 H new ATOM 0 HB1 ALA A 10 34.522 2.152 20.966 1.00 0.00 H new ATOM 0 HB2 ALA A 10 36.155 1.821 21.593 1.00 0.00 H new ATOM 0 HB3 ALA A 10 35.580 3.499 21.452 1.00 0.00 H new ATOM 125 N PHE A 11 35.380 4.809 18.968 1.00 0.00 N ATOM 126 CA PHE A 11 34.613 5.802 18.222 1.00 0.00 C ATOM 127 C PHE A 11 34.790 5.589 16.725 1.00 0.00 C ATOM 128 O PHE A 11 33.827 5.649 15.961 1.00 0.00 O ATOM 129 CB PHE A 11 35.069 7.207 18.606 1.00 0.00 C ATOM 130 CG PHE A 11 34.128 8.287 18.106 1.00 0.00 C ATOM 131 CD1 PHE A 11 34.068 8.574 16.749 1.00 0.00 C ATOM 132 CD2 PHE A 11 33.321 8.994 18.995 1.00 0.00 C ATOM 133 CE1 PHE A 11 33.214 9.560 16.283 1.00 0.00 C ATOM 134 CE2 PHE A 11 32.468 9.979 18.523 1.00 0.00 C ATOM 135 CZ PHE A 11 32.415 10.261 17.169 1.00 0.00 C ATOM 0 H PHE A 11 36.008 5.201 19.670 1.00 0.00 H new ATOM 0 HA PHE A 11 33.558 5.689 18.470 1.00 0.00 H new ATOM 0 HB2 PHE A 11 35.149 7.274 19.691 1.00 0.00 H new ATOM 0 HB3 PHE A 11 36.066 7.384 18.202 1.00 0.00 H new ATOM 0 HD1 PHE A 11 34.689 8.027 16.055 1.00 0.00 H new ATOM 0 HD2 PHE A 11 33.360 8.774 20.052 1.00 0.00 H new ATOM 0 HE1 PHE A 11 33.172 9.782 15.227 1.00 0.00 H new ATOM 0 HE2 PHE A 11 31.844 10.527 19.213 1.00 0.00 H new ATOM 0 HZ PHE A 11 31.749 11.029 16.804 1.00 0.00 H new ATOM 145 N ASN A 12 36.027 5.337 16.309 1.00 0.00 N ATOM 146 CA ASN A 12 36.332 5.111 14.900 1.00 0.00 C ATOM 147 C ASN A 12 35.801 3.753 14.451 1.00 0.00 C ATOM 148 O ASN A 12 35.547 3.537 13.267 1.00 0.00 O ATOM 149 CB ASN A 12 37.839 5.183 14.671 1.00 0.00 C ATOM 150 CG ASN A 12 38.133 5.609 13.238 1.00 0.00 C ATOM 151 OD1 ASN A 12 37.454 5.185 12.302 1.00 0.00 O ATOM 152 ND2 ASN A 12 39.148 6.448 13.064 1.00 0.00 N ATOM 0 H ASN A 12 36.836 5.284 16.928 1.00 0.00 H new ATOM 0 HA ASN A 12 35.846 5.889 14.311 1.00 0.00 H new ATOM 0 HB2 ASN A 12 38.287 5.891 15.368 1.00 0.00 H new ATOM 0 HB3 ASN A 12 38.291 4.211 14.869 1.00 0.00 H new ATOM 0 HD21 ASN A 12 39.392 6.766 12.126 1.00 0.00 H new ATOM 0 HD22 ASN A 12 39.684 6.774 13.868 1.00 0.00 H new ATOM 159 N SER A 13 35.634 2.839 15.405 1.00 0.00 N ATOM 160 CA SER A 13 35.129 1.501 15.103 1.00 0.00 C ATOM 161 C SER A 13 33.623 1.542 14.898 1.00 0.00 C ATOM 162 O SER A 13 33.068 0.753 14.133 1.00 0.00 O ATOM 163 CB SER A 13 35.465 0.538 16.239 1.00 0.00 C ATOM 164 OG SER A 13 35.866 -0.721 15.722 1.00 0.00 O ATOM 0 H SER A 13 35.840 3.000 16.391 1.00 0.00 H new ATOM 0 HA SER A 13 35.606 1.151 14.187 1.00 0.00 H new ATOM 0 HB2 SER A 13 36.262 0.956 16.854 1.00 0.00 H new ATOM 0 HB3 SER A 13 34.597 0.412 16.886 1.00 0.00 H new ATOM 0 HG SER A 13 36.079 -1.326 16.463 1.00 0.00 H new ATOM 170 N LEU A 14 32.964 2.467 15.588 1.00 0.00 N ATOM 171 CA LEU A 14 31.517 2.611 15.484 1.00 0.00 C ATOM 172 C LEU A 14 31.149 3.198 14.129 1.00 0.00 C ATOM 173 O LEU A 14 30.169 2.787 13.506 1.00 0.00 O ATOM 174 CB LEU A 14 31.004 3.513 16.604 1.00 0.00 C ATOM 175 CG LEU A 14 29.477 3.712 16.509 1.00 0.00 C ATOM 176 CD1 LEU A 14 28.723 2.486 17.042 1.00 0.00 C ATOM 177 CD2 LEU A 14 29.021 4.969 17.268 1.00 0.00 C ATOM 0 H LEU A 14 33.409 3.128 16.225 1.00 0.00 H new ATOM 0 HA LEU A 14 31.053 1.629 15.580 1.00 0.00 H new ATOM 0 HB2 LEU A 14 31.256 3.076 17.570 1.00 0.00 H new ATOM 0 HB3 LEU A 14 31.503 4.481 16.552 1.00 0.00 H new ATOM 0 HG LEU A 14 29.241 3.841 15.453 1.00 0.00 H new ATOM 0 HD11 LEU A 14 27.649 2.656 16.962 1.00 0.00 H new ATOM 0 HD12 LEU A 14 28.996 1.608 16.456 1.00 0.00 H new ATOM 0 HD13 LEU A 14 28.988 2.322 18.087 1.00 0.00 H new ATOM 0 HD21 LEU A 14 27.940 5.076 17.178 1.00 0.00 H new ATOM 0 HD22 LEU A 14 29.291 4.877 18.320 1.00 0.00 H new ATOM 0 HD23 LEU A 14 29.509 5.847 16.844 1.00 0.00 H new ATOM 189 N GLN A 15 31.947 4.158 13.673 1.00 0.00 N ATOM 190 CA GLN A 15 31.720 4.806 12.385 1.00 0.00 C ATOM 191 C GLN A 15 31.771 3.780 11.260 1.00 0.00 C ATOM 192 O GLN A 15 31.215 3.995 10.184 1.00 0.00 O ATOM 193 CB GLN A 15 32.783 5.874 12.159 1.00 0.00 C ATOM 194 CG GLN A 15 32.450 6.753 10.956 1.00 0.00 C ATOM 195 CD GLN A 15 31.353 7.747 11.314 1.00 0.00 C ATOM 196 OE1 GLN A 15 30.240 7.356 11.667 1.00 0.00 O ATOM 197 NE2 GLN A 15 31.667 9.033 11.224 1.00 0.00 N ATOM 0 H GLN A 15 32.761 4.506 14.179 1.00 0.00 H new ATOM 0 HA GLN A 15 30.733 5.269 12.390 1.00 0.00 H new ATOM 0 HB2 GLN A 15 32.871 6.495 13.051 1.00 0.00 H new ATOM 0 HB3 GLN A 15 33.751 5.398 12.005 1.00 0.00 H new ATOM 0 HG2 GLN A 15 33.342 7.288 10.630 1.00 0.00 H new ATOM 0 HG3 GLN A 15 32.128 6.131 10.121 1.00 0.00 H new ATOM 0 HE21 GLN A 15 32.603 9.310 10.927 1.00 0.00 H new ATOM 0 HE22 GLN A 15 30.973 9.745 11.452 1.00 0.00 H new ATOM 206 N ALA A 16 32.445 2.662 11.517 1.00 0.00 N ATOM 207 CA ALA A 16 32.578 1.595 10.529 1.00 0.00 C ATOM 208 C ALA A 16 31.298 0.763 10.424 1.00 0.00 C ATOM 209 O ALA A 16 31.248 -0.206 9.667 1.00 0.00 O ATOM 210 CB ALA A 16 33.747 0.689 10.901 1.00 0.00 C ATOM 0 H ALA A 16 32.909 2.471 12.405 1.00 0.00 H new ATOM 0 HA ALA A 16 32.761 2.058 9.560 1.00 0.00 H new ATOM 0 HB1 ALA A 16 33.842 -0.105 10.161 1.00 0.00 H new ATOM 0 HB2 ALA A 16 34.667 1.273 10.926 1.00 0.00 H new ATOM 0 HB3 ALA A 16 33.569 0.250 11.883 1.00 0.00 H new ATOM 216 N SER A 17 30.261 1.137 11.177 1.00 0.00 N ATOM 217 CA SER A 17 28.995 0.410 11.146 1.00 0.00 C ATOM 218 C SER A 17 28.037 1.043 10.141 1.00 0.00 C ATOM 219 O SER A 17 26.818 0.966 10.297 1.00 0.00 O ATOM 220 CB SER A 17 28.364 0.410 12.534 1.00 0.00 C ATOM 221 OG SER A 17 28.052 1.738 12.932 1.00 0.00 O ATOM 0 H SER A 17 30.275 1.935 11.812 1.00 0.00 H new ATOM 0 HA SER A 17 29.192 -0.617 10.839 1.00 0.00 H new ATOM 0 HB2 SER A 17 27.459 -0.198 12.530 1.00 0.00 H new ATOM 0 HB3 SER A 17 29.048 -0.041 13.252 1.00 0.00 H new ATOM 0 HG SER A 17 28.751 2.073 13.531 1.00 0.00 H new ATOM 227 N ALA A 18 28.596 1.660 9.106 1.00 0.00 N ATOM 228 CA ALA A 18 27.807 2.300 8.064 1.00 0.00 C ATOM 229 C ALA A 18 27.744 1.398 6.847 1.00 0.00 C ATOM 230 O ALA A 18 28.390 1.652 5.834 1.00 0.00 O ATOM 231 CB ALA A 18 28.424 3.638 7.683 1.00 0.00 C ATOM 0 H ALA A 18 29.604 1.730 8.967 1.00 0.00 H new ATOM 0 HA ALA A 18 26.798 2.473 8.439 1.00 0.00 H new ATOM 0 HB1 ALA A 18 27.824 4.106 6.903 1.00 0.00 H new ATOM 0 HB2 ALA A 18 28.453 4.288 8.558 1.00 0.00 H new ATOM 0 HB3 ALA A 18 29.438 3.480 7.315 1.00 0.00 H new ATOM 237 N THR A 19 26.975 0.332 6.968 1.00 0.00 N ATOM 238 CA THR A 19 26.823 -0.641 5.888 1.00 0.00 C ATOM 239 C THR A 19 26.526 0.047 4.563 1.00 0.00 C ATOM 240 O THR A 19 26.817 -0.492 3.495 1.00 0.00 O ATOM 241 CB THR A 19 25.721 -1.637 6.230 1.00 0.00 C ATOM 242 OG1 THR A 19 26.054 -2.339 7.417 1.00 0.00 O ATOM 243 CG2 THR A 19 25.493 -2.627 5.085 1.00 0.00 C ATOM 0 H THR A 19 26.440 0.112 7.808 1.00 0.00 H new ATOM 0 HA THR A 19 27.765 -1.178 5.781 1.00 0.00 H new ATOM 0 HB THR A 19 24.797 -1.079 6.385 1.00 0.00 H new ATOM 0 HG1 THR A 19 25.341 -2.976 7.631 1.00 0.00 H new ATOM 0 HG21 THR A 19 24.701 -3.324 5.359 1.00 0.00 H new ATOM 0 HG22 THR A 19 25.202 -2.083 4.186 1.00 0.00 H new ATOM 0 HG23 THR A 19 26.413 -3.180 4.893 1.00 0.00 H new ATOM 251 N GLU A 20 25.954 1.236 4.633 1.00 0.00 N ATOM 252 CA GLU A 20 25.623 1.998 3.433 1.00 0.00 C ATOM 253 C GLU A 20 26.879 2.607 2.813 1.00 0.00 C ATOM 254 O GLU A 20 26.844 3.111 1.690 1.00 0.00 O ATOM 255 CB GLU A 20 24.629 3.108 3.786 1.00 0.00 C ATOM 256 CG GLU A 20 23.492 3.232 2.765 1.00 0.00 C ATOM 257 CD GLU A 20 22.634 4.448 3.088 1.00 0.00 C ATOM 258 OE1 GLU A 20 23.193 5.468 3.541 1.00 0.00 O ATOM 259 OE2 GLU A 20 21.403 4.378 2.886 1.00 0.00 O ATOM 0 H GLU A 20 25.707 1.699 5.508 1.00 0.00 H new ATOM 0 HA GLU A 20 25.173 1.322 2.706 1.00 0.00 H new ATOM 0 HB2 GLU A 20 24.207 2.912 4.772 1.00 0.00 H new ATOM 0 HB3 GLU A 20 25.159 4.058 3.850 1.00 0.00 H new ATOM 0 HG2 GLU A 20 23.903 3.323 1.760 1.00 0.00 H new ATOM 0 HG3 GLU A 20 22.880 2.330 2.779 1.00 0.00 H new ATOM 266 N TYR A 21 27.980 2.568 3.552 1.00 0.00 N ATOM 267 CA TYR A 21 29.246 3.126 3.083 1.00 0.00 C ATOM 268 C TYR A 21 30.330 2.054 2.956 1.00 0.00 C ATOM 269 O TYR A 21 31.418 2.333 2.452 1.00 0.00 O ATOM 270 CB TYR A 21 29.716 4.210 4.044 1.00 0.00 C ATOM 271 CG TYR A 21 29.024 5.535 3.816 1.00 0.00 C ATOM 272 CD1 TYR A 21 29.461 6.382 2.811 1.00 0.00 C ATOM 273 CD2 TYR A 21 27.949 5.906 4.611 1.00 0.00 C ATOM 274 CE1 TYR A 21 28.826 7.596 2.602 1.00 0.00 C ATOM 275 CE2 TYR A 21 27.317 7.119 4.399 1.00 0.00 C ATOM 276 CZ TYR A 21 27.758 7.959 3.397 1.00 0.00 C ATOM 277 OH TYR A 21 27.130 9.163 3.190 1.00 0.00 O ATOM 0 H TYR A 21 28.024 2.154 4.483 1.00 0.00 H new ATOM 0 HA TYR A 21 29.074 3.549 2.093 1.00 0.00 H new ATOM 0 HB2 TYR A 21 29.537 3.883 5.068 1.00 0.00 H new ATOM 0 HB3 TYR A 21 30.792 4.344 3.935 1.00 0.00 H new ATOM 0 HD1 TYR A 21 30.297 6.096 2.190 1.00 0.00 H new ATOM 0 HD2 TYR A 21 27.605 5.248 5.395 1.00 0.00 H new ATOM 0 HE1 TYR A 21 29.166 8.257 1.818 1.00 0.00 H new ATOM 0 HE2 TYR A 21 26.480 7.408 5.017 1.00 0.00 H new ATOM 0 HH TYR A 21 26.398 9.265 3.833 1.00 0.00 H new ATOM 287 N ILE A 22 30.045 0.833 3.403 1.00 0.00 N ATOM 288 CA ILE A 22 31.022 -0.250 3.316 1.00 0.00 C ATOM 289 C ILE A 22 30.854 -0.985 2.005 1.00 0.00 C ATOM 290 O ILE A 22 30.263 -2.063 1.943 1.00 0.00 O ATOM 291 CB ILE A 22 30.852 -1.244 4.465 1.00 0.00 C ATOM 292 CG1 ILE A 22 30.875 -0.541 5.861 1.00 0.00 C ATOM 293 CG2 ILE A 22 31.905 -2.362 4.372 1.00 0.00 C ATOM 294 CD1 ILE A 22 31.153 -1.530 6.999 1.00 0.00 C ATOM 0 H ILE A 22 29.155 0.570 3.825 1.00 0.00 H new ATOM 0 HA ILE A 22 32.017 0.191 3.378 1.00 0.00 H new ATOM 0 HB ILE A 22 29.866 -1.698 4.366 1.00 0.00 H new ATOM 0 HG12 ILE A 22 31.639 0.237 5.862 1.00 0.00 H new ATOM 0 HG13 ILE A 22 29.918 -0.049 6.035 1.00 0.00 H new ATOM 0 HG21 ILE A 22 31.768 -3.060 5.198 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.791 -2.892 3.426 1.00 0.00 H new ATOM 0 HG23 ILE A 22 32.903 -1.927 4.426 1.00 0.00 H new ATOM 0 HD11 ILE A 22 31.160 -0.998 7.950 1.00 0.00 H new ATOM 0 HD12 ILE A 22 30.375 -2.293 7.016 1.00 0.00 H new ATOM 0 HD13 ILE A 22 32.122 -2.003 6.841 1.00 0.00 H new ATOM 306 N GLY A 23 31.386 -0.388 0.964 1.00 0.00 N ATOM 307 CA GLY A 23 31.324 -0.956 -0.371 1.00 0.00 C ATOM 308 C GLY A 23 31.981 -0.018 -1.368 1.00 0.00 C ATOM 309 O GLY A 23 32.872 -0.412 -2.120 1.00 0.00 O ATOM 0 H GLY A 23 31.875 0.506 1.014 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.825 -1.924 -0.386 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.286 -1.130 -0.653 1.00 0.00 H new ATOM 313 N TYR A 24 31.539 1.230 -1.357 1.00 0.00 N ATOM 314 CA TYR A 24 32.078 2.251 -2.244 1.00 0.00 C ATOM 315 C TYR A 24 33.260 2.921 -1.562 1.00 0.00 C ATOM 316 O TYR A 24 34.261 3.249 -2.200 1.00 0.00 O ATOM 317 CB TYR A 24 30.985 3.262 -2.579 1.00 0.00 C ATOM 318 CG TYR A 24 29.639 2.588 -2.757 1.00 0.00 C ATOM 319 CD1 TYR A 24 29.397 1.836 -3.897 1.00 0.00 C ATOM 320 CD2 TYR A 24 28.649 2.702 -1.783 1.00 0.00 C ATOM 321 CE1 TYR A 24 28.176 1.205 -4.067 1.00 0.00 C ATOM 322 CE2 TYR A 24 27.432 2.067 -1.960 1.00 0.00 C ATOM 323 CZ TYR A 24 27.201 1.324 -3.100 1.00 0.00 C ATOM 324 OH TYR A 24 25.990 0.695 -3.271 1.00 0.00 O ATOM 0 H TYR A 24 30.801 1.563 -0.737 1.00 0.00 H new ATOM 0 HA TYR A 24 32.422 1.804 -3.177 1.00 0.00 H new ATOM 0 HB2 TYR A 24 30.919 4.004 -1.784 1.00 0.00 H new ATOM 0 HB3 TYR A 24 31.249 3.796 -3.492 1.00 0.00 H new ATOM 0 HD1 TYR A 24 30.162 1.742 -4.653 1.00 0.00 H new ATOM 0 HD2 TYR A 24 28.831 3.285 -0.892 1.00 0.00 H new ATOM 0 HE1 TYR A 24 27.988 0.621 -4.956 1.00 0.00 H new ATOM 0 HE2 TYR A 24 26.663 2.153 -1.206 1.00 0.00 H new ATOM 0 HH TYR A 24 25.415 0.878 -2.499 1.00 0.00 H new ATOM 334 N ALA A 25 33.149 3.074 -0.248 1.00 0.00 N ATOM 335 CA ALA A 25 34.215 3.649 0.559 1.00 0.00 C ATOM 336 C ALA A 25 35.139 2.535 1.052 1.00 0.00 C ATOM 337 O ALA A 25 36.207 2.797 1.605 1.00 0.00 O ATOM 338 CB ALA A 25 33.622 4.394 1.752 1.00 0.00 C ATOM 0 H ALA A 25 32.322 2.804 0.285 1.00 0.00 H new ATOM 0 HA ALA A 25 34.786 4.351 -0.048 1.00 0.00 H new ATOM 0 HB1 ALA A 25 34.427 4.821 2.351 1.00 0.00 H new ATOM 0 HB2 ALA A 25 32.972 5.193 1.395 1.00 0.00 H new ATOM 0 HB3 ALA A 25 33.044 3.701 2.363 1.00 0.00 H new ATOM 344 N TRP A 26 34.709 1.285 0.853 1.00 0.00 N ATOM 345 CA TRP A 26 35.456 0.119 1.263 1.00 0.00 C ATOM 346 C TRP A 26 36.373 -0.332 0.136 1.00 0.00 C ATOM 347 O TRP A 26 37.535 -0.676 0.362 1.00 0.00 O ATOM 348 CB TRP A 26 34.438 -0.943 1.631 1.00 0.00 C ATOM 349 CG TRP A 26 34.878 -2.324 1.363 1.00 0.00 C ATOM 350 CD1 TRP A 26 34.229 -3.197 0.582 1.00 0.00 C ATOM 351 CD2 TRP A 26 36.066 -2.981 1.835 1.00 0.00 C ATOM 352 NE1 TRP A 26 34.907 -4.368 0.585 1.00 0.00 N ATOM 353 CE2 TRP A 26 36.038 -4.279 1.331 1.00 0.00 C ATOM 354 CE3 TRP A 26 37.134 -2.606 2.643 1.00 0.00 C ATOM 355 CZ2 TRP A 26 37.031 -5.202 1.608 1.00 0.00 C ATOM 356 CZ3 TRP A 26 38.140 -3.519 2.927 1.00 0.00 C ATOM 357 CH2 TRP A 26 38.087 -4.810 2.414 1.00 0.00 C ATOM 0 H TRP A 26 33.823 1.065 0.398 1.00 0.00 H new ATOM 0 HA TRP A 26 36.098 0.326 2.119 1.00 0.00 H new ATOM 0 HB2 TRP A 26 34.199 -0.849 2.690 1.00 0.00 H new ATOM 0 HB3 TRP A 26 33.517 -0.754 1.079 1.00 0.00 H new ATOM 0 HD1 TRP A 26 33.316 -2.999 0.040 1.00 0.00 H new ATOM 0 HE1 TRP A 26 34.607 -5.209 0.091 1.00 0.00 H new ATOM 0 HE3 TRP A 26 37.180 -1.606 3.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 36.984 -6.203 1.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 38.970 -3.224 3.551 1.00 0.00 H new ATOM 0 HH2 TRP A 26 38.874 -5.512 2.645 1.00 0.00 H new ATOM 368 N ALA A 27 35.839 -0.339 -1.074 1.00 0.00 N ATOM 369 CA ALA A 27 36.602 -0.758 -2.234 1.00 0.00 C ATOM 370 C ALA A 27 37.718 0.240 -2.521 1.00 0.00 C ATOM 371 O ALA A 27 38.853 -0.148 -2.800 1.00 0.00 O ATOM 372 CB ALA A 27 35.679 -0.889 -3.446 1.00 0.00 C ATOM 0 H ALA A 27 34.879 -0.059 -1.277 1.00 0.00 H new ATOM 0 HA ALA A 27 37.052 -1.729 -2.029 1.00 0.00 H new ATOM 0 HB1 ALA A 27 36.260 -1.204 -4.313 1.00 0.00 H new ATOM 0 HB2 ALA A 27 34.907 -1.630 -3.237 1.00 0.00 H new ATOM 0 HB3 ALA A 27 35.211 0.074 -3.653 1.00 0.00 H new ATOM 378 N MET A 28 37.392 1.526 -2.442 1.00 0.00 N ATOM 379 CA MET A 28 38.372 2.579 -2.687 1.00 0.00 C ATOM 380 C MET A 28 39.430 2.562 -1.593 1.00 0.00 C ATOM 381 O MET A 28 40.609 2.810 -1.848 1.00 0.00 O ATOM 382 CB MET A 28 37.682 3.953 -2.718 1.00 0.00 C ATOM 383 CG MET A 28 37.555 4.526 -4.144 1.00 0.00 C ATOM 384 SD MET A 28 37.057 3.291 -5.360 1.00 0.00 S ATOM 385 CE MET A 28 37.832 3.944 -6.847 1.00 0.00 C ATOM 0 H MET A 28 36.458 1.864 -2.211 1.00 0.00 H new ATOM 0 HA MET A 28 38.846 2.400 -3.652 1.00 0.00 H new ATOM 0 HB2 MET A 28 36.689 3.866 -2.277 1.00 0.00 H new ATOM 0 HB3 MET A 28 38.246 4.652 -2.100 1.00 0.00 H new ATOM 0 HG2 MET A 28 36.827 5.337 -4.140 1.00 0.00 H new ATOM 0 HG3 MET A 28 38.511 4.957 -4.443 1.00 0.00 H new ATOM 0 HE1 MET A 28 37.614 3.287 -7.689 1.00 0.00 H new ATOM 0 HE2 MET A 28 37.441 4.940 -7.053 1.00 0.00 H new ATOM 0 HE3 MET A 28 38.911 4.000 -6.700 1.00 0.00 H new ATOM 395 N VAL A 29 38.997 2.267 -0.371 1.00 0.00 N ATOM 396 CA VAL A 29 39.899 2.212 0.775 1.00 0.00 C ATOM 397 C VAL A 29 41.089 1.303 0.455 1.00 0.00 C ATOM 398 O VAL A 29 42.236 1.639 0.754 1.00 0.00 O ATOM 399 CB VAL A 29 39.105 1.742 2.017 1.00 0.00 C ATOM 400 CG1 VAL A 29 39.754 0.559 2.746 1.00 0.00 C ATOM 401 CG2 VAL A 29 38.917 2.908 2.985 1.00 0.00 C ATOM 0 H VAL A 29 38.023 2.062 -0.148 1.00 0.00 H new ATOM 0 HA VAL A 29 40.306 3.199 0.995 1.00 0.00 H new ATOM 0 HB VAL A 29 38.139 1.391 1.653 1.00 0.00 H new ATOM 0 HG11 VAL A 29 39.144 0.283 3.606 1.00 0.00 H new ATOM 0 HG12 VAL A 29 39.829 -0.290 2.067 1.00 0.00 H new ATOM 0 HG13 VAL A 29 40.751 0.843 3.084 1.00 0.00 H new ATOM 0 HG21 VAL A 29 38.357 2.570 3.857 1.00 0.00 H new ATOM 0 HG22 VAL A 29 39.892 3.279 3.301 1.00 0.00 H new ATOM 0 HG23 VAL A 29 38.368 3.708 2.489 1.00 0.00 H new ATOM 411 N VAL A 30 40.806 0.157 -0.154 1.00 0.00 N ATOM 412 CA VAL A 30 41.840 -0.794 -0.517 1.00 0.00 C ATOM 413 C VAL A 30 42.850 -0.147 -1.459 1.00 0.00 C ATOM 414 O VAL A 30 44.006 -0.564 -1.522 1.00 0.00 O ATOM 415 CB VAL A 30 41.191 -2.005 -1.177 1.00 0.00 C ATOM 416 CG1 VAL A 30 42.251 -2.981 -1.656 1.00 0.00 C ATOM 417 CG2 VAL A 30 40.232 -2.692 -0.210 1.00 0.00 C ATOM 0 H VAL A 30 39.861 -0.134 -0.406 1.00 0.00 H new ATOM 0 HA VAL A 30 42.373 -1.113 0.379 1.00 0.00 H new ATOM 0 HB VAL A 30 40.622 -1.662 -2.041 1.00 0.00 H new ATOM 0 HG11 VAL A 30 41.770 -3.840 -2.125 1.00 0.00 H new ATOM 0 HG12 VAL A 30 42.899 -2.488 -2.381 1.00 0.00 H new ATOM 0 HG13 VAL A 30 42.846 -3.317 -0.807 1.00 0.00 H new ATOM 0 HG21 VAL A 30 39.778 -3.554 -0.699 1.00 0.00 H new ATOM 0 HG22 VAL A 30 40.780 -3.022 0.673 1.00 0.00 H new ATOM 0 HG23 VAL A 30 39.452 -1.992 0.088 1.00 0.00 H new ATOM 427 N VAL A 31 42.408 0.871 -2.190 1.00 0.00 N ATOM 428 CA VAL A 31 43.269 1.574 -3.128 1.00 0.00 C ATOM 429 C VAL A 31 44.070 2.666 -2.420 1.00 0.00 C ATOM 430 O VAL A 31 45.040 3.189 -2.969 1.00 0.00 O ATOM 431 CB VAL A 31 42.414 2.173 -4.239 1.00 0.00 C ATOM 432 CG1 VAL A 31 43.257 3.031 -5.171 1.00 0.00 C ATOM 433 CG2 VAL A 31 41.715 1.065 -5.023 1.00 0.00 C ATOM 0 H VAL A 31 41.453 1.227 -2.149 1.00 0.00 H new ATOM 0 HA VAL A 31 43.980 0.868 -3.557 1.00 0.00 H new ATOM 0 HB VAL A 31 41.658 2.811 -3.782 1.00 0.00 H new ATOM 0 HG11 VAL A 31 42.624 3.447 -5.955 1.00 0.00 H new ATOM 0 HG12 VAL A 31 43.714 3.843 -4.605 1.00 0.00 H new ATOM 0 HG13 VAL A 31 44.038 2.419 -5.622 1.00 0.00 H new ATOM 0 HG21 VAL A 31 41.108 1.506 -5.813 1.00 0.00 H new ATOM 0 HG22 VAL A 31 42.462 0.405 -5.465 1.00 0.00 H new ATOM 0 HG23 VAL A 31 41.076 0.492 -4.351 1.00 0.00 H new ATOM 443 N ILE A 32 43.664 3.008 -1.201 1.00 0.00 N ATOM 444 CA ILE A 32 44.350 4.039 -0.427 1.00 0.00 C ATOM 445 C ILE A 32 45.530 3.439 0.326 1.00 0.00 C ATOM 446 O ILE A 32 46.611 4.028 0.376 1.00 0.00 O ATOM 447 CB ILE A 32 43.376 4.694 0.549 1.00 0.00 C ATOM 448 CG1 ILE A 32 42.216 5.334 -0.213 1.00 0.00 C ATOM 449 CG2 ILE A 32 44.092 5.735 1.407 1.00 0.00 C ATOM 450 CD1 ILE A 32 41.284 6.102 0.722 1.00 0.00 C ATOM 0 H ILE A 32 42.864 2.587 -0.728 1.00 0.00 H new ATOM 0 HA ILE A 32 44.727 4.799 -1.111 1.00 0.00 H new ATOM 0 HB ILE A 32 42.977 3.924 1.210 1.00 0.00 H new ATOM 0 HG12 ILE A 32 42.608 6.010 -0.973 1.00 0.00 H new ATOM 0 HG13 ILE A 32 41.652 4.561 -0.735 1.00 0.00 H new ATOM 0 HG21 ILE A 32 43.381 6.190 2.096 1.00 0.00 H new ATOM 0 HG22 ILE A 32 44.889 5.254 1.974 1.00 0.00 H new ATOM 0 HG23 ILE A 32 44.518 6.505 0.764 1.00 0.00 H new ATOM 0 HD11 ILE A 32 40.472 6.543 0.144 1.00 0.00 H new ATOM 0 HD12 ILE A 32 40.872 5.420 1.466 1.00 0.00 H new ATOM 0 HD13 ILE A 32 41.842 6.892 1.224 1.00 0.00 H new ATOM 462 N VAL A 33 45.322 2.261 0.904 1.00 0.00 N ATOM 463 CA VAL A 33 46.359 1.573 1.643 1.00 0.00 C ATOM 464 C VAL A 33 47.329 0.913 0.671 1.00 0.00 C ATOM 465 O VAL A 33 48.535 0.881 0.910 1.00 0.00 O ATOM 466 CB VAL A 33 45.701 0.538 2.552 1.00 0.00 C ATOM 467 CG1 VAL A 33 46.737 -0.376 3.177 1.00 0.00 C ATOM 468 CG2 VAL A 33 44.877 1.229 3.634 1.00 0.00 C ATOM 0 H VAL A 33 44.432 1.763 0.870 1.00 0.00 H new ATOM 0 HA VAL A 33 46.924 2.276 2.255 1.00 0.00 H new ATOM 0 HB VAL A 33 45.036 -0.074 1.943 1.00 0.00 H new ATOM 0 HG11 VAL A 33 46.240 -1.103 3.819 1.00 0.00 H new ATOM 0 HG12 VAL A 33 47.282 -0.899 2.391 1.00 0.00 H new ATOM 0 HG13 VAL A 33 47.434 0.216 3.770 1.00 0.00 H new ATOM 0 HG21 VAL A 33 44.414 0.478 4.274 1.00 0.00 H new ATOM 0 HG22 VAL A 33 45.526 1.867 4.234 1.00 0.00 H new ATOM 0 HG23 VAL A 33 44.101 1.837 3.168 1.00 0.00 H new ATOM 478 N GLY A 34 46.798 0.399 -0.433 1.00 0.00 N ATOM 479 CA GLY A 34 47.625 -0.250 -1.446 1.00 0.00 C ATOM 480 C GLY A 34 48.756 0.673 -1.870 1.00 0.00 C ATOM 481 O GLY A 34 49.834 0.217 -2.250 1.00 0.00 O ATOM 0 H GLY A 34 45.801 0.419 -0.650 1.00 0.00 H new ATOM 0 HA2 GLY A 34 48.034 -1.180 -1.051 1.00 0.00 H new ATOM 0 HA3 GLY A 34 47.015 -0.511 -2.311 1.00 0.00 H new ATOM 485 N ALA A 35 48.506 1.978 -1.793 1.00 0.00 N ATOM 486 CA ALA A 35 49.507 2.972 -2.159 1.00 0.00 C ATOM 487 C ALA A 35 50.732 2.827 -1.265 1.00 0.00 C ATOM 488 O ALA A 35 51.850 3.147 -1.668 1.00 0.00 O ATOM 489 CB ALA A 35 48.922 4.374 -2.022 1.00 0.00 C ATOM 0 H ALA A 35 47.618 2.370 -1.480 1.00 0.00 H new ATOM 0 HA ALA A 35 49.804 2.813 -3.196 1.00 0.00 H new ATOM 0 HB1 ALA A 35 49.676 5.111 -2.297 1.00 0.00 H new ATOM 0 HB2 ALA A 35 48.059 4.474 -2.680 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.612 4.540 -0.990 1.00 0.00 H new ATOM 495 N THR A 36 50.512 2.335 -0.047 1.00 0.00 N ATOM 496 CA THR A 36 51.598 2.137 0.907 1.00 0.00 C ATOM 497 C THR A 36 52.480 0.976 0.456 1.00 0.00 C ATOM 498 O THR A 36 53.698 0.997 0.635 1.00 0.00 O ATOM 499 CB THR A 36 51.017 1.890 2.313 1.00 0.00 C ATOM 500 OG1 THR A 36 51.930 2.351 3.297 1.00 0.00 O ATOM 501 CG2 THR A 36 50.697 0.410 2.561 1.00 0.00 C ATOM 0 H THR A 36 49.591 2.067 0.301 1.00 0.00 H new ATOM 0 HA THR A 36 52.218 3.033 0.949 1.00 0.00 H new ATOM 0 HB THR A 36 50.080 2.443 2.379 1.00 0.00 H new ATOM 0 HG1 THR A 36 51.556 2.194 4.189 1.00 0.00 H new ATOM 0 HG21 THR A 36 50.290 0.289 3.565 1.00 0.00 H new ATOM 0 HG22 THR A 36 49.965 0.069 1.829 1.00 0.00 H new ATOM 0 HG23 THR A 36 51.608 -0.180 2.465 1.00 0.00 H new ATOM 509 N ILE A 37 51.849 -0.035 -0.132 1.00 0.00 N ATOM 510 CA ILE A 37 52.561 -1.211 -0.618 1.00 0.00 C ATOM 511 C ILE A 37 53.546 -0.813 -1.712 1.00 0.00 C ATOM 512 O ILE A 37 54.559 -1.482 -1.922 1.00 0.00 O ATOM 513 CB ILE A 37 51.562 -2.238 -1.151 1.00 0.00 C ATOM 514 CG1 ILE A 37 50.634 -2.705 -0.031 1.00 0.00 C ATOM 515 CG2 ILE A 37 52.286 -3.429 -1.774 1.00 0.00 C ATOM 516 CD1 ILE A 37 49.732 -3.852 -0.485 1.00 0.00 C ATOM 0 H ILE A 37 50.841 -0.063 -0.284 1.00 0.00 H new ATOM 0 HA ILE A 37 53.119 -1.656 0.206 1.00 0.00 H new ATOM 0 HB ILE A 37 50.963 -1.761 -1.927 1.00 0.00 H new ATOM 0 HG12 ILE A 37 51.229 -3.026 0.824 1.00 0.00 H new ATOM 0 HG13 ILE A 37 50.019 -1.870 0.304 1.00 0.00 H new ATOM 0 HG21 ILE A 37 51.554 -4.146 -2.146 1.00 0.00 H new ATOM 0 HG22 ILE A 37 52.909 -3.085 -2.600 1.00 0.00 H new ATOM 0 HG23 ILE A 37 52.913 -3.908 -1.022 1.00 0.00 H new ATOM 0 HD11 ILE A 37 49.087 -4.156 0.339 1.00 0.00 H new ATOM 0 HD12 ILE A 37 49.118 -3.522 -1.323 1.00 0.00 H new ATOM 0 HD13 ILE A 37 50.346 -4.697 -0.795 1.00 0.00 H new ATOM 528 N GLY A 38 53.246 0.281 -2.404 1.00 0.00 N ATOM 529 CA GLY A 38 54.106 0.774 -3.475 1.00 0.00 C ATOM 530 C GLY A 38 55.361 1.413 -2.903 1.00 0.00 C ATOM 531 O GLY A 38 56.424 1.384 -3.522 1.00 0.00 O ATOM 0 H GLY A 38 52.412 0.845 -2.242 1.00 0.00 H new ATOM 0 HA2 GLY A 38 54.379 -0.048 -4.137 1.00 0.00 H new ATOM 0 HA3 GLY A 38 53.563 1.502 -4.078 1.00 0.00 H new ATOM 535 N ILE A 39 55.233 1.982 -1.712 1.00 0.00 N ATOM 536 CA ILE A 39 56.363 2.620 -1.046 1.00 0.00 C ATOM 537 C ILE A 39 57.063 1.607 -0.162 1.00 0.00 C ATOM 538 O ILE A 39 58.291 1.545 -0.110 1.00 0.00 O ATOM 539 CB ILE A 39 55.909 3.812 -0.202 1.00 0.00 C ATOM 540 CG1 ILE A 39 54.697 4.523 -0.806 1.00 0.00 C ATOM 541 CG2 ILE A 39 57.042 4.806 -0.028 1.00 0.00 C ATOM 542 CD1 ILE A 39 54.892 4.871 -2.280 1.00 0.00 C ATOM 0 H ILE A 39 54.359 2.015 -1.187 1.00 0.00 H new ATOM 0 HA ILE A 39 57.049 2.987 -1.809 1.00 0.00 H new ATOM 0 HB ILE A 39 55.616 3.414 0.770 1.00 0.00 H new ATOM 0 HG12 ILE A 39 53.818 3.887 -0.700 1.00 0.00 H new ATOM 0 HG13 ILE A 39 54.499 5.436 -0.244 1.00 0.00 H new ATOM 0 HG21 ILE A 39 56.699 5.647 0.575 1.00 0.00 H new ATOM 0 HG22 ILE A 39 57.880 4.319 0.471 1.00 0.00 H new ATOM 0 HG23 ILE A 39 57.362 5.167 -1.005 1.00 0.00 H new ATOM 0 HD11 ILE A 39 54.001 5.374 -2.656 1.00 0.00 H new ATOM 0 HD12 ILE A 39 55.753 5.530 -2.387 1.00 0.00 H new ATOM 0 HD13 ILE A 39 55.061 3.958 -2.850 1.00 0.00 H new ATOM 554 N LYS A 40 56.262 0.809 0.530 1.00 0.00 N ATOM 555 CA LYS A 40 56.779 -0.217 1.416 1.00 0.00 C ATOM 556 C LYS A 40 57.671 -1.171 0.635 1.00 0.00 C ATOM 557 O LYS A 40 58.739 -1.566 1.103 1.00 0.00 O ATOM 558 CB LYS A 40 55.613 -0.971 2.045 1.00 0.00 C ATOM 559 CG LYS A 40 55.968 -1.475 3.435 1.00 0.00 C ATOM 560 CD LYS A 40 55.304 -0.613 4.508 1.00 0.00 C ATOM 561 CE LYS A 40 56.158 0.607 4.873 1.00 0.00 C ATOM 562 NZ LYS A 40 57.604 0.258 4.954 1.00 0.00 N ATOM 0 H LYS A 40 55.244 0.856 0.492 1.00 0.00 H new ATOM 0 HA LYS A 40 57.373 0.243 2.206 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.743 -0.317 2.104 1.00 0.00 H new ATOM 0 HB3 LYS A 40 55.336 -1.813 1.410 1.00 0.00 H new ATOM 0 HG2 LYS A 40 55.648 -2.511 3.544 1.00 0.00 H new ATOM 0 HG3 LYS A 40 57.050 -1.460 3.567 1.00 0.00 H new ATOM 0 HD2 LYS A 40 54.329 -0.280 4.153 1.00 0.00 H new ATOM 0 HD3 LYS A 40 55.130 -1.214 5.400 1.00 0.00 H new ATOM 0 HE2 LYS A 40 56.013 1.390 4.128 1.00 0.00 H new ATOM 0 HE3 LYS A 40 55.826 1.011 5.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 58.082 0.909 5.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 57.707 -0.718 5.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 58.034 0.339 4.011 1.00 0.00 H new ATOM 576 N LEU A 41 57.228 -1.530 -0.564 1.00 0.00 N ATOM 577 CA LEU A 41 57.984 -2.431 -1.427 1.00 0.00 C ATOM 578 C LEU A 41 59.310 -1.791 -1.827 1.00 0.00 C ATOM 579 O LEU A 41 60.349 -2.452 -1.852 1.00 0.00 O ATOM 580 CB LEU A 41 57.166 -2.758 -2.675 1.00 0.00 C ATOM 581 CG LEU A 41 56.189 -3.909 -2.424 1.00 0.00 C ATOM 582 CD1 LEU A 41 55.411 -4.231 -3.697 1.00 0.00 C ATOM 583 CD2 LEU A 41 56.912 -5.159 -1.913 1.00 0.00 C ATOM 0 H LEU A 41 56.345 -1.210 -0.962 1.00 0.00 H new ATOM 0 HA LEU A 41 58.191 -3.352 -0.882 1.00 0.00 H new ATOM 0 HB2 LEU A 41 56.613 -1.873 -2.990 1.00 0.00 H new ATOM 0 HB3 LEU A 41 57.838 -3.022 -3.492 1.00 0.00 H new ATOM 0 HG LEU A 41 55.490 -3.589 -1.651 1.00 0.00 H new ATOM 0 HD11 LEU A 41 54.720 -5.052 -3.503 1.00 0.00 H new ATOM 0 HD12 LEU A 41 54.850 -3.351 -4.013 1.00 0.00 H new ATOM 0 HD13 LEU A 41 56.106 -4.520 -4.485 1.00 0.00 H new ATOM 0 HD21 LEU A 41 56.187 -5.956 -1.746 1.00 0.00 H new ATOM 0 HD22 LEU A 41 57.644 -5.484 -2.652 1.00 0.00 H new ATOM 0 HD23 LEU A 41 57.420 -4.928 -0.977 1.00 0.00 H new ATOM 595 N PHE A 42 59.267 -0.499 -2.145 1.00 0.00 N ATOM 596 CA PHE A 42 60.458 0.242 -2.549 1.00 0.00 C ATOM 597 C PHE A 42 61.517 0.212 -1.454 1.00 0.00 C ATOM 598 O PHE A 42 62.713 0.256 -1.737 1.00 0.00 O ATOM 599 CB PHE A 42 60.082 1.687 -2.858 1.00 0.00 C ATOM 600 CG PHE A 42 61.062 2.363 -3.787 1.00 0.00 C ATOM 601 CD1 PHE A 42 62.304 2.755 -3.318 1.00 0.00 C ATOM 602 CD2 PHE A 42 60.718 2.593 -5.109 1.00 0.00 C ATOM 603 CE1 PHE A 42 63.201 3.377 -4.169 1.00 0.00 C ATOM 604 CE2 PHE A 42 61.616 3.214 -5.960 1.00 0.00 C ATOM 605 CZ PHE A 42 62.858 3.607 -5.491 1.00 0.00 C ATOM 0 H PHE A 42 58.413 0.059 -2.130 1.00 0.00 H new ATOM 0 HA PHE A 42 60.871 -0.231 -3.440 1.00 0.00 H new ATOM 0 HB2 PHE A 42 59.089 1.711 -3.306 1.00 0.00 H new ATOM 0 HB3 PHE A 42 60.025 2.250 -1.926 1.00 0.00 H new ATOM 0 HD1 PHE A 42 62.573 2.575 -2.288 1.00 0.00 H new ATOM 0 HD2 PHE A 42 59.749 2.288 -5.476 1.00 0.00 H new ATOM 0 HE1 PHE A 42 64.169 3.683 -3.802 1.00 0.00 H new ATOM 0 HE2 PHE A 42 61.348 3.392 -6.991 1.00 0.00 H new ATOM 0 HZ PHE A 42 63.558 4.092 -6.155 1.00 0.00 H new ATOM 615 N LYS A 43 61.074 0.158 -0.203 1.00 0.00 N ATOM 616 CA LYS A 43 61.993 0.145 0.933 1.00 0.00 C ATOM 617 C LYS A 43 62.541 -1.256 1.201 1.00 0.00 C ATOM 618 O LYS A 43 63.355 -1.441 2.106 1.00 0.00 O ATOM 619 CB LYS A 43 61.283 0.665 2.178 1.00 0.00 C ATOM 620 CG LYS A 43 60.909 2.146 2.012 1.00 0.00 C ATOM 621 CD LYS A 43 61.976 3.105 2.572 1.00 0.00 C ATOM 622 CE LYS A 43 62.189 4.322 1.663 1.00 0.00 C ATOM 623 NZ LYS A 43 60.982 4.617 0.835 1.00 0.00 N ATOM 0 H LYS A 43 60.087 0.123 0.052 1.00 0.00 H new ATOM 0 HA LYS A 43 62.834 0.793 0.688 1.00 0.00 H new ATOM 0 HB2 LYS A 43 60.384 0.076 2.363 1.00 0.00 H new ATOM 0 HB3 LYS A 43 61.928 0.543 3.048 1.00 0.00 H new ATOM 0 HG2 LYS A 43 60.756 2.360 0.954 1.00 0.00 H new ATOM 0 HG3 LYS A 43 59.960 2.334 2.515 1.00 0.00 H new ATOM 0 HD2 LYS A 43 61.676 3.442 3.564 1.00 0.00 H new ATOM 0 HD3 LYS A 43 62.919 2.570 2.689 1.00 0.00 H new ATOM 0 HE2 LYS A 43 62.432 5.192 2.273 1.00 0.00 H new ATOM 0 HE3 LYS A 43 63.042 4.142 1.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 60.988 5.619 0.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 60.992 4.022 -0.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 60.124 4.416 1.388 1.00 0.00 H new ATOM 637 N LYS A 44 62.094 -2.246 0.429 1.00 0.00 N ATOM 638 CA LYS A 44 62.550 -3.620 0.617 1.00 0.00 C ATOM 639 C LYS A 44 63.529 -4.022 -0.480 1.00 0.00 C ATOM 640 O LYS A 44 64.635 -4.483 -0.200 1.00 0.00 O ATOM 641 CB LYS A 44 61.347 -4.561 0.619 1.00 0.00 C ATOM 642 CG LYS A 44 61.755 -6.014 0.859 1.00 0.00 C ATOM 643 CD LYS A 44 61.378 -6.894 -0.347 1.00 0.00 C ATOM 644 CE LYS A 44 60.902 -8.302 0.069 1.00 0.00 C ATOM 645 NZ LYS A 44 60.134 -8.272 1.348 1.00 0.00 N ATOM 0 H LYS A 44 61.421 -2.122 -0.327 1.00 0.00 H new ATOM 0 HA LYS A 44 63.067 -3.689 1.574 1.00 0.00 H new ATOM 0 HB2 LYS A 44 60.645 -4.250 1.392 1.00 0.00 H new ATOM 0 HB3 LYS A 44 60.825 -4.484 -0.335 1.00 0.00 H new ATOM 0 HG2 LYS A 44 62.829 -6.071 1.034 1.00 0.00 H new ATOM 0 HG3 LYS A 44 61.265 -6.390 1.757 1.00 0.00 H new ATOM 0 HD2 LYS A 44 60.590 -6.403 -0.918 1.00 0.00 H new ATOM 0 HD3 LYS A 44 62.240 -6.987 -1.008 1.00 0.00 H new ATOM 0 HE2 LYS A 44 60.278 -8.723 -0.720 1.00 0.00 H new ATOM 0 HE3 LYS A 44 61.764 -8.960 0.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 59.542 -9.124 1.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 60.796 -8.244 2.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 59.528 -7.427 1.369 1.00 0.00 H new ATOM 659 N PHE A 45 63.114 -3.846 -1.728 1.00 0.00 N ATOM 660 CA PHE A 45 63.945 -4.189 -2.872 1.00 0.00 C ATOM 661 C PHE A 45 65.267 -3.438 -2.817 1.00 0.00 C ATOM 662 O PHE A 45 66.306 -3.957 -3.226 1.00 0.00 O ATOM 663 CB PHE A 45 63.211 -3.827 -4.156 1.00 0.00 C ATOM 664 CG PHE A 45 62.351 -4.961 -4.690 1.00 0.00 C ATOM 665 CD1 PHE A 45 62.936 -6.001 -5.409 1.00 0.00 C ATOM 666 CD2 PHE A 45 60.977 -4.971 -4.467 1.00 0.00 C ATOM 667 CE1 PHE A 45 62.152 -7.035 -5.896 1.00 0.00 C ATOM 668 CE2 PHE A 45 60.200 -6.008 -4.957 1.00 0.00 C ATOM 669 CZ PHE A 45 60.787 -7.038 -5.670 1.00 0.00 C ATOM 0 H PHE A 45 62.200 -3.465 -1.973 1.00 0.00 H new ATOM 0 HA PHE A 45 64.149 -5.259 -2.849 1.00 0.00 H new ATOM 0 HB2 PHE A 45 62.582 -2.956 -3.975 1.00 0.00 H new ATOM 0 HB3 PHE A 45 63.939 -3.542 -4.916 1.00 0.00 H new ATOM 0 HD1 PHE A 45 64.001 -6.002 -5.587 1.00 0.00 H new ATOM 0 HD2 PHE A 45 60.516 -4.168 -3.911 1.00 0.00 H new ATOM 0 HE1 PHE A 45 62.608 -7.840 -6.453 1.00 0.00 H new ATOM 0 HE2 PHE A 45 59.134 -6.012 -4.782 1.00 0.00 H new ATOM 0 HZ PHE A 45 60.179 -7.845 -6.051 1.00 0.00 H new ATOM 679 N THR A 46 65.218 -2.210 -2.320 1.00 0.00 N ATOM 680 CA THR A 46 66.401 -1.375 -2.221 1.00 0.00 C ATOM 681 C THR A 46 67.166 -1.649 -0.927 1.00 0.00 C ATOM 682 O THR A 46 68.111 -0.933 -0.596 1.00 0.00 O ATOM 683 CB THR A 46 65.977 0.083 -2.289 1.00 0.00 C ATOM 684 OG1 THR A 46 65.203 0.419 -1.147 1.00 0.00 O ATOM 685 CG2 THR A 46 65.175 0.348 -3.562 1.00 0.00 C ATOM 0 H THR A 46 64.364 -1.770 -1.978 1.00 0.00 H new ATOM 0 HA THR A 46 67.071 -1.606 -3.049 1.00 0.00 H new ATOM 0 HB THR A 46 66.872 0.704 -2.307 1.00 0.00 H new ATOM 0 HG1 THR A 46 64.294 0.655 -1.426 1.00 0.00 H new ATOM 0 HG21 THR A 46 64.880 1.397 -3.594 1.00 0.00 H new ATOM 0 HG22 THR A 46 65.788 0.117 -4.433 1.00 0.00 H new ATOM 0 HG23 THR A 46 64.284 -0.280 -3.568 1.00 0.00 H new ATOM 693 N SER A 47 66.766 -2.693 -0.201 1.00 0.00 N ATOM 694 CA SER A 47 67.428 -3.057 1.047 1.00 0.00 C ATOM 695 C SER A 47 68.599 -3.988 0.764 1.00 0.00 C ATOM 696 O SER A 47 69.640 -3.912 1.417 1.00 0.00 O ATOM 697 CB SER A 47 66.438 -3.741 1.982 1.00 0.00 C ATOM 698 OG SER A 47 66.909 -3.693 3.321 1.00 0.00 O ATOM 0 H SER A 47 65.987 -3.300 -0.457 1.00 0.00 H new ATOM 0 HA SER A 47 67.801 -2.151 1.525 1.00 0.00 H new ATOM 0 HB2 SER A 47 65.466 -3.252 1.914 1.00 0.00 H new ATOM 0 HB3 SER A 47 66.296 -4.778 1.676 1.00 0.00 H new ATOM 0 HG SER A 47 66.263 -4.134 3.911 1.00 0.00 H new ATOM 704 N LYS A 48 68.419 -4.871 -0.217 1.00 0.00 N ATOM 705 CA LYS A 48 69.450 -5.828 -0.601 1.00 0.00 C ATOM 706 C LYS A 48 70.799 -5.138 -0.758 1.00 0.00 C ATOM 707 O LYS A 48 71.782 -5.518 -0.120 1.00 0.00 O ATOM 708 CB LYS A 48 69.072 -6.501 -1.925 1.00 0.00 C ATOM 709 CG LYS A 48 68.115 -7.685 -1.741 1.00 0.00 C ATOM 710 CD LYS A 48 67.939 -8.445 -3.049 1.00 0.00 C ATOM 711 CE LYS A 48 67.496 -7.515 -4.176 1.00 0.00 C ATOM 712 NZ LYS A 48 66.624 -8.227 -5.155 1.00 0.00 N ATOM 0 H LYS A 48 67.560 -4.942 -0.763 1.00 0.00 H new ATOM 0 HA LYS A 48 69.526 -6.578 0.186 1.00 0.00 H new ATOM 0 HB2 LYS A 48 68.609 -5.765 -2.582 1.00 0.00 H new ATOM 0 HB3 LYS A 48 69.978 -6.847 -2.423 1.00 0.00 H new ATOM 0 HG2 LYS A 48 68.502 -8.356 -0.974 1.00 0.00 H new ATOM 0 HG3 LYS A 48 67.147 -7.326 -1.391 1.00 0.00 H new ATOM 0 HD2 LYS A 48 68.878 -8.928 -3.321 1.00 0.00 H new ATOM 0 HD3 LYS A 48 67.201 -9.236 -2.916 1.00 0.00 H new ATOM 0 HE2 LYS A 48 66.958 -6.664 -3.758 1.00 0.00 H new ATOM 0 HE3 LYS A 48 68.372 -7.118 -4.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 66.339 -7.569 -5.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 67.147 -9.024 -5.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 65.777 -8.585 -4.669 1.00 0.00 H new ATOM 726 N ALA A 49 70.841 -4.128 -1.618 1.00 0.00 N ATOM 727 CA ALA A 49 72.067 -3.388 -1.874 1.00 0.00 C ATOM 728 C ALA A 49 73.173 -4.332 -2.331 1.00 0.00 C ATOM 729 O ALA A 49 72.948 -5.528 -2.501 1.00 0.00 O ATOM 730 CB ALA A 49 72.501 -2.639 -0.617 1.00 0.00 C ATOM 0 H ALA A 49 70.035 -3.803 -2.152 1.00 0.00 H new ATOM 0 HA ALA A 49 71.877 -2.665 -2.668 1.00 0.00 H new ATOM 0 HB1 ALA A 49 73.420 -2.089 -0.820 1.00 0.00 H new ATOM 0 HB2 ALA A 49 71.718 -1.941 -0.321 1.00 0.00 H new ATOM 0 HB3 ALA A 49 72.676 -3.352 0.189 1.00 0.00 H new ATOM 736 N SER A 50 74.368 -3.784 -2.532 1.00 0.00 N ATOM 737 CA SER A 50 75.511 -4.578 -2.974 1.00 0.00 C ATOM 738 C SER A 50 75.237 -5.180 -4.345 1.00 0.00 C ATOM 739 O SER A 50 74.055 -5.243 -4.743 1.00 0.00 O ATOM 740 CB SER A 50 75.800 -5.686 -1.969 1.00 0.00 C ATOM 741 OG SER A 50 76.553 -6.723 -2.583 1.00 0.00 O ATOM 742 OXT SER A 50 76.206 -5.592 -5.019 1.00 0.00 O ATOM 0 H SER A 50 74.570 -2.794 -2.396 1.00 0.00 H new ATOM 0 HA SER A 50 76.382 -3.926 -3.043 1.00 0.00 H new ATOM 0 HB2 SER A 50 76.350 -5.282 -1.119 1.00 0.00 H new ATOM 0 HB3 SER A 50 74.864 -6.088 -1.581 1.00 0.00 H new ATOM 0 HG SER A 50 76.734 -7.428 -1.927 1.00 0.00 H new TER 748 SER A 50