USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 356 hydrogens (64 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 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 ASP N :NH3+ -179:sc= 0 (180deg=-0.000454) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.136 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0.0019) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 101 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC4 : rot 180:sc= 0 USER MOD Single : A 101 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF3 : rot -160:sc= 0 USER MOD Single : A 101 23Y OF4 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF6 : rot 31:sc= 0.00199 USER MOD Single : A 102 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC4 : rot 180:sc= 0 USER MOD Single : A 102 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF3 : rot -160:sc= 0 USER MOD Single : A 102 23Y OF4 : rot -30:sc= 0.374 USER MOD Single : A 102 23Y OF6 : rot 180:sc= 0.348 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 28.121 37.090 -13.919 1.00 0.00 N ATOM 2 CA ASP A 1 28.091 36.517 -12.550 1.00 0.00 C ATOM 3 C ASP A 1 29.444 36.770 -11.821 1.00 0.00 C ATOM 4 O ASP A 1 30.505 36.390 -12.326 1.00 0.00 O ATOM 5 CB ASP A 1 27.758 35.011 -12.633 1.00 0.00 C ATOM 6 CG ASP A 1 26.322 34.751 -13.057 1.00 0.00 C ATOM 7 OD1 ASP A 1 25.425 34.781 -12.193 1.00 0.00 O ATOM 8 OD2 ASP A 1 26.091 34.608 -14.274 1.00 0.00 O ATOM 0 H1 ASP A 1 27.205 36.927 -14.384 1.00 0.00 H new ATOM 0 H2 ASP A 1 28.304 38.112 -13.864 1.00 0.00 H new ATOM 0 H3 ASP A 1 28.875 36.633 -14.470 1.00 0.00 H new ATOM 0 HA ASP A 1 27.315 37.009 -11.964 1.00 0.00 H new ATOM 0 HB2 ASP A 1 28.434 34.532 -13.341 1.00 0.00 H new ATOM 0 HB3 ASP A 1 27.935 34.550 -11.661 1.00 0.00 H new ATOM 15 N ALA A 2 29.402 37.429 -10.651 1.00 0.00 N ATOM 16 CA ALA A 2 30.612 37.678 -9.829 1.00 0.00 C ATOM 17 C ALA A 2 30.950 36.489 -8.877 1.00 0.00 C ATOM 18 O ALA A 2 30.092 35.996 -8.135 1.00 0.00 O ATOM 19 CB ALA A 2 30.350 38.969 -9.034 1.00 0.00 C ATOM 0 H ALA A 2 28.543 37.802 -10.247 1.00 0.00 H new ATOM 0 HA ALA A 2 31.482 37.781 -10.477 1.00 0.00 H new ATOM 0 HB1 ALA A 2 31.216 39.195 -8.411 1.00 0.00 H new ATOM 0 HB2 ALA A 2 30.176 39.793 -9.726 1.00 0.00 H new ATOM 0 HB3 ALA A 2 29.473 38.835 -8.401 1.00 0.00 H new ATOM 25 N GLU A 3 32.222 36.063 -8.888 1.00 0.00 N ATOM 26 CA GLU A 3 32.727 34.993 -7.990 1.00 0.00 C ATOM 27 C GLU A 3 33.317 35.629 -6.690 1.00 0.00 C ATOM 28 O GLU A 3 34.313 36.361 -6.725 1.00 0.00 O ATOM 29 CB GLU A 3 33.756 34.168 -8.806 1.00 0.00 C ATOM 30 CG GLU A 3 34.165 32.816 -8.171 1.00 0.00 C ATOM 31 CD GLU A 3 35.211 32.072 -8.985 1.00 0.00 C ATOM 32 OE1 GLU A 3 34.827 31.354 -9.932 1.00 0.00 O ATOM 33 OE2 GLU A 3 36.415 32.195 -8.678 1.00 0.00 O ATOM 0 H GLU A 3 32.933 36.443 -9.513 1.00 0.00 H new ATOM 0 HA GLU A 3 31.937 34.322 -7.653 1.00 0.00 H new ATOM 0 HB2 GLU A 3 33.342 33.976 -9.796 1.00 0.00 H new ATOM 0 HB3 GLU A 3 34.653 34.772 -8.947 1.00 0.00 H new ATOM 0 HG2 GLU A 3 34.552 32.994 -7.168 1.00 0.00 H new ATOM 0 HG3 GLU A 3 33.280 32.188 -8.065 1.00 0.00 H new ATOM 40 N PHE A 4 32.680 35.359 -5.539 1.00 0.00 N ATOM 41 CA PHE A 4 33.126 35.902 -4.225 1.00 0.00 C ATOM 42 C PHE A 4 34.116 34.908 -3.544 1.00 0.00 C ATOM 43 O PHE A 4 33.767 33.759 -3.248 1.00 0.00 O ATOM 44 CB PHE A 4 31.900 36.194 -3.312 1.00 0.00 C ATOM 45 CG PHE A 4 31.027 37.393 -3.732 1.00 0.00 C ATOM 46 CD1 PHE A 4 31.313 38.680 -3.261 1.00 0.00 C ATOM 47 CD2 PHE A 4 29.937 37.203 -4.587 1.00 0.00 C ATOM 48 CE1 PHE A 4 30.518 39.760 -3.640 1.00 0.00 C ATOM 49 CE2 PHE A 4 29.145 38.284 -4.968 1.00 0.00 C ATOM 50 CZ PHE A 4 29.435 39.561 -4.493 1.00 0.00 C ATOM 0 H PHE A 4 31.851 34.767 -5.482 1.00 0.00 H new ATOM 0 HA PHE A 4 33.649 36.844 -4.389 1.00 0.00 H new ATOM 0 HB2 PHE A 4 31.272 35.303 -3.281 1.00 0.00 H new ATOM 0 HB3 PHE A 4 32.258 36.366 -2.297 1.00 0.00 H new ATOM 0 HD1 PHE A 4 32.153 38.837 -2.601 1.00 0.00 H new ATOM 0 HD2 PHE A 4 29.708 36.213 -4.954 1.00 0.00 H new ATOM 0 HE1 PHE A 4 30.741 40.751 -3.273 1.00 0.00 H new ATOM 0 HE2 PHE A 4 28.306 38.132 -5.631 1.00 0.00 H new ATOM 0 HZ PHE A 4 28.819 40.398 -4.787 1.00 0.00 H new ATOM 60 N ARG A 5 35.353 35.366 -3.281 1.00 0.00 N ATOM 61 CA ARG A 5 36.387 34.541 -2.604 1.00 0.00 C ATOM 62 C ARG A 5 36.300 34.741 -1.058 1.00 0.00 C ATOM 63 O ARG A 5 36.511 35.846 -0.547 1.00 0.00 O ATOM 64 CB ARG A 5 37.774 34.916 -3.199 1.00 0.00 C ATOM 65 CG ARG A 5 38.912 33.913 -2.866 1.00 0.00 C ATOM 66 CD ARG A 5 40.292 34.289 -3.449 1.00 0.00 C ATOM 67 NE ARG A 5 40.959 35.377 -2.675 1.00 0.00 N ATOM 68 CZ ARG A 5 41.859 35.211 -1.700 1.00 0.00 C ATOM 69 NH1 ARG A 5 42.278 34.044 -1.276 1.00 0.00 N ATOM 70 NH2 ARG A 5 42.353 36.272 -1.132 1.00 0.00 N ATOM 0 H ARG A 5 35.668 36.305 -3.525 1.00 0.00 H new ATOM 0 HA ARG A 5 36.226 33.477 -2.779 1.00 0.00 H new ATOM 0 HB2 ARG A 5 37.681 34.994 -4.282 1.00 0.00 H new ATOM 0 HB3 ARG A 5 38.058 35.902 -2.832 1.00 0.00 H new ATOM 0 HG2 ARG A 5 39.000 33.831 -1.783 1.00 0.00 H new ATOM 0 HG3 ARG A 5 38.631 32.928 -3.239 1.00 0.00 H new ATOM 0 HD2 ARG A 5 40.933 33.407 -3.457 1.00 0.00 H new ATOM 0 HD3 ARG A 5 40.172 34.605 -4.485 1.00 0.00 H new ATOM 0 HE ARG A 5 40.705 36.336 -2.912 1.00 0.00 H new ATOM 0 HH11 ARG A 5 41.914 33.188 -1.695 1.00 0.00 H new ATOM 0 HH12 ARG A 5 42.968 33.991 -0.527 1.00 0.00 H new ATOM 0 HH21 ARG A 5 42.052 37.199 -1.433 1.00 0.00 H new ATOM 0 HH22 ARG A 5 43.041 36.177 -0.385 1.00 0.00 H new ATOM 84 N HIS A 6 35.995 33.661 -0.323 1.00 0.00 N ATOM 85 CA HIS A 6 35.896 33.692 1.163 1.00 0.00 C ATOM 86 C HIS A 6 37.289 33.412 1.807 1.00 0.00 C ATOM 87 O HIS A 6 37.927 32.392 1.515 1.00 0.00 O ATOM 88 CB HIS A 6 34.841 32.647 1.626 1.00 0.00 C ATOM 89 CG HIS A 6 33.383 33.019 1.343 1.00 0.00 C ATOM 90 ND1 HIS A 6 32.603 33.772 2.211 1.00 0.00 N ATOM 91 CD2 HIS A 6 32.646 32.652 0.203 1.00 0.00 C ATOM 92 CE1 HIS A 6 31.434 33.793 1.494 1.00 0.00 C ATOM 93 NE2 HIS A 6 31.359 33.153 0.284 1.00 0.00 N ATOM 0 H HIS A 6 35.809 32.743 -0.728 1.00 0.00 H new ATOM 0 HA HIS A 6 35.577 34.682 1.489 1.00 0.00 H new ATOM 0 HB2 HIS A 6 35.057 31.696 1.138 1.00 0.00 H new ATOM 0 HB3 HIS A 6 34.957 32.489 2.698 1.00 0.00 H new ATOM 0 HD2 HIS A 6 33.029 32.064 -0.618 1.00 0.00 H new ATOM 0 HE1 HIS A 6 30.572 34.314 1.883 1.00 0.00 H new ATOM 0 HE2 HIS A 6 30.579 33.070 -0.368 1.00 0.00 H new ATOM 101 N ASP A 7 37.760 34.314 2.685 1.00 0.00 N ATOM 102 CA ASP A 7 39.046 34.136 3.413 1.00 0.00 C ATOM 103 C ASP A 7 38.917 33.206 4.669 1.00 0.00 C ATOM 104 O ASP A 7 37.968 33.291 5.454 1.00 0.00 O ATOM 105 CB ASP A 7 39.687 35.521 3.701 1.00 0.00 C ATOM 106 CG ASP A 7 38.951 36.463 4.651 1.00 0.00 C ATOM 107 OD1 ASP A 7 39.183 36.377 5.876 1.00 0.00 O ATOM 108 OD2 ASP A 7 38.156 37.298 4.172 1.00 0.00 O ATOM 0 H ASP A 7 37.273 35.180 2.914 1.00 0.00 H new ATOM 0 HA ASP A 7 39.738 33.594 2.768 1.00 0.00 H new ATOM 0 HB2 ASP A 7 40.685 35.351 4.105 1.00 0.00 H new ATOM 0 HB3 ASP A 7 39.812 36.036 2.749 1.00 0.00 H new ATOM 113 N SER A 8 39.895 32.301 4.849 1.00 0.00 N ATOM 114 CA SER A 8 39.893 31.321 5.978 1.00 0.00 C ATOM 115 C SER A 8 40.243 31.880 7.399 1.00 0.00 C ATOM 116 O SER A 8 39.738 31.359 8.396 1.00 0.00 O ATOM 117 CB SER A 8 40.840 30.153 5.606 1.00 0.00 C ATOM 118 OG SER A 8 40.389 29.462 4.439 1.00 0.00 O ATOM 0 H SER A 8 40.703 32.219 4.232 1.00 0.00 H new ATOM 0 HA SER A 8 38.857 31.001 6.087 1.00 0.00 H new ATOM 0 HB2 SER A 8 41.845 30.539 5.436 1.00 0.00 H new ATOM 0 HB3 SER A 8 40.904 29.455 6.441 1.00 0.00 H new ATOM 0 HG SER A 8 41.009 28.732 4.231 1.00 0.00 H new ATOM 124 N GLY A 9 41.120 32.892 7.497 1.00 0.00 N ATOM 125 CA GLY A 9 41.484 33.518 8.789 1.00 0.00 C ATOM 126 C GLY A 9 42.375 34.752 8.585 1.00 0.00 C ATOM 127 O GLY A 9 43.603 34.644 8.618 1.00 0.00 O ATOM 0 H GLY A 9 41.596 33.300 6.693 1.00 0.00 H new ATOM 0 HA2 GLY A 9 40.578 33.806 9.323 1.00 0.00 H new ATOM 0 HA3 GLY A 9 42.004 32.791 9.413 1.00 0.00 H new ATOM 131 N TYR A 10 41.746 35.916 8.370 1.00 0.00 N ATOM 132 CA TYR A 10 42.460 37.206 8.188 1.00 0.00 C ATOM 133 C TYR A 10 41.876 38.228 9.213 1.00 0.00 C ATOM 134 O TYR A 10 40.761 38.733 9.048 1.00 0.00 O ATOM 135 CB TYR A 10 42.320 37.638 6.701 1.00 0.00 C ATOM 136 CG TYR A 10 43.197 38.830 6.283 1.00 0.00 C ATOM 137 CD1 TYR A 10 44.496 38.624 5.804 1.00 0.00 C ATOM 138 CD2 TYR A 10 42.699 40.135 6.376 1.00 0.00 C ATOM 139 CE1 TYR A 10 45.287 39.708 5.433 1.00 0.00 C ATOM 140 CE2 TYR A 10 43.490 41.218 5.997 1.00 0.00 C ATOM 141 CZ TYR A 10 44.782 41.001 5.531 1.00 0.00 C ATOM 142 OH TYR A 10 45.573 42.059 5.196 1.00 0.00 O ATOM 0 H TYR A 10 40.731 35.999 8.316 1.00 0.00 H new ATOM 0 HA TYR A 10 43.529 37.133 8.388 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.565 36.786 6.067 1.00 0.00 H new ATOM 0 HB3 TYR A 10 41.277 37.889 6.508 1.00 0.00 H new ATOM 0 HD1 TYR A 10 44.886 37.620 5.722 1.00 0.00 H new ATOM 0 HD2 TYR A 10 41.697 40.303 6.743 1.00 0.00 H new ATOM 0 HE1 TYR A 10 46.291 39.546 5.070 1.00 0.00 H new ATOM 0 HE2 TYR A 10 43.101 42.223 6.065 1.00 0.00 H new ATOM 0 HH TYR A 10 45.073 42.893 5.318 1.00 0.00 H new ATOM 152 N GLU A 11 42.645 38.520 10.272 1.00 0.00 N ATOM 153 CA GLU A 11 42.258 39.510 11.313 1.00 0.00 C ATOM 154 C GLU A 11 43.505 40.404 11.592 1.00 0.00 C ATOM 155 O GLU A 11 44.360 40.078 12.422 1.00 0.00 O ATOM 156 CB GLU A 11 41.735 38.802 12.596 1.00 0.00 C ATOM 157 CG GLU A 11 40.312 38.194 12.515 1.00 0.00 C ATOM 158 CD GLU A 11 39.868 37.520 13.807 1.00 0.00 C ATOM 159 OE1 GLU A 11 39.492 38.235 14.760 1.00 0.00 O ATOM 160 OE2 GLU A 11 39.879 36.273 13.863 1.00 0.00 O ATOM 0 H GLU A 11 43.552 38.084 10.440 1.00 0.00 H new ATOM 0 HA GLU A 11 41.434 40.133 10.967 1.00 0.00 H new ATOM 0 HB2 GLU A 11 42.433 38.006 12.855 1.00 0.00 H new ATOM 0 HB3 GLU A 11 41.753 39.521 13.415 1.00 0.00 H new ATOM 0 HG2 GLU A 11 39.602 38.982 12.262 1.00 0.00 H new ATOM 0 HG3 GLU A 11 40.282 37.466 11.705 1.00 0.00 H new ATOM 167 N VAL A 12 43.612 41.533 10.873 1.00 0.00 N ATOM 168 CA VAL A 12 44.701 42.537 11.076 1.00 0.00 C ATOM 169 C VAL A 12 44.053 43.950 10.921 1.00 0.00 C ATOM 170 O VAL A 12 43.748 44.392 9.809 1.00 0.00 O ATOM 171 CB VAL A 12 45.988 42.325 10.193 1.00 0.00 C ATOM 172 CG1 VAL A 12 46.833 41.106 10.629 1.00 0.00 C ATOM 173 CG2 VAL A 12 45.766 42.225 8.668 1.00 0.00 C ATOM 0 H VAL A 12 42.956 41.787 10.135 1.00 0.00 H new ATOM 0 HA VAL A 12 45.112 42.413 12.078 1.00 0.00 H new ATOM 0 HB VAL A 12 46.524 43.255 10.381 1.00 0.00 H new ATOM 0 HG11 VAL A 12 47.704 41.017 9.980 1.00 0.00 H new ATOM 0 HG12 VAL A 12 47.160 41.240 11.660 1.00 0.00 H new ATOM 0 HG13 VAL A 12 46.231 40.201 10.555 1.00 0.00 H new ATOM 0 HG21 VAL A 12 46.724 42.080 8.170 1.00 0.00 H new ATOM 0 HG22 VAL A 12 45.112 41.380 8.450 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.304 43.144 8.307 1.00 0.00 H new ATOM 183 N HIS A 13 43.800 44.646 12.046 1.00 0.00 N ATOM 184 CA HIS A 13 43.149 45.990 12.035 1.00 0.00 C ATOM 185 C HIS A 13 44.164 47.172 11.860 1.00 0.00 C ATOM 186 O HIS A 13 44.017 47.960 10.923 1.00 0.00 O ATOM 187 CB HIS A 13 42.234 46.081 13.291 1.00 0.00 C ATOM 188 CG HIS A 13 41.282 47.277 13.303 1.00 0.00 C ATOM 189 ND1 HIS A 13 41.575 48.485 13.922 1.00 0.00 N ATOM 190 CD2 HIS A 13 40.012 47.320 12.700 1.00 0.00 C ATOM 191 CE1 HIS A 13 40.427 49.171 13.616 1.00 0.00 C ATOM 192 NE2 HIS A 13 39.433 48.560 12.898 1.00 0.00 N ATOM 0 H HIS A 13 44.033 44.308 12.980 1.00 0.00 H new ATOM 0 HA HIS A 13 42.524 46.100 11.149 1.00 0.00 H new ATOM 0 HB2 HIS A 13 41.646 45.166 13.363 1.00 0.00 H new ATOM 0 HB3 HIS A 13 42.863 46.126 14.180 1.00 0.00 H new ATOM 0 HD2 HIS A 13 39.555 46.503 12.161 1.00 0.00 H new ATOM 0 HE1 HIS A 13 40.307 50.194 13.941 1.00 0.00 H new ATOM 0 HE2 HIS A 13 38.526 48.917 12.596 1.00 0.00 H new ATOM 200 N HIS A 14 45.169 47.304 12.748 1.00 0.00 N ATOM 201 CA HIS A 14 46.236 48.335 12.614 1.00 0.00 C ATOM 202 C HIS A 14 47.452 47.775 11.810 1.00 0.00 C ATOM 203 O HIS A 14 48.054 46.761 12.183 1.00 0.00 O ATOM 204 CB HIS A 14 46.694 48.824 14.017 1.00 0.00 C ATOM 205 CG HIS A 14 45.677 49.671 14.781 1.00 0.00 C ATOM 206 ND1 HIS A 14 45.558 51.046 14.634 1.00 0.00 N ATOM 207 CD2 HIS A 14 44.751 49.185 15.719 1.00 0.00 C ATOM 208 CE1 HIS A 14 44.532 51.269 15.519 1.00 0.00 C ATOM 209 NE2 HIS A 14 43.993 50.225 16.222 1.00 0.00 N ATOM 0 H HIS A 14 45.271 46.711 13.571 1.00 0.00 H new ATOM 0 HA HIS A 14 45.825 49.182 12.065 1.00 0.00 H new ATOM 0 HB2 HIS A 14 46.944 47.953 14.623 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.609 49.404 13.900 1.00 0.00 H new ATOM 0 HD2 HIS A 14 44.647 48.149 16.005 1.00 0.00 H new ATOM 0 HE1 HIS A 14 44.150 52.269 15.661 1.00 0.00 H new ATOM 0 HE2 HIS A 14 43.247 50.217 16.917 1.00 0.00 H new ATOM 217 N GLN A 15 47.842 48.476 10.733 1.00 0.00 N ATOM 218 CA GLN A 15 49.028 48.108 9.912 1.00 0.00 C ATOM 219 C GLN A 15 50.295 48.828 10.475 1.00 0.00 C ATOM 220 O GLN A 15 50.396 50.058 10.414 1.00 0.00 O ATOM 221 CB GLN A 15 48.789 48.485 8.416 1.00 0.00 C ATOM 222 CG GLN A 15 47.830 47.592 7.578 1.00 0.00 C ATOM 223 CD GLN A 15 46.330 47.717 7.867 1.00 0.00 C ATOM 224 OE1 GLN A 15 45.769 46.999 8.685 1.00 0.00 O ATOM 225 NE2 GLN A 15 45.622 48.595 7.194 1.00 0.00 N ATOM 0 H GLN A 15 47.355 49.309 10.401 1.00 0.00 H new ATOM 0 HA GLN A 15 49.185 47.031 9.965 1.00 0.00 H new ATOM 0 HB2 GLN A 15 48.405 49.505 8.387 1.00 0.00 H new ATOM 0 HB3 GLN A 15 49.758 48.494 7.916 1.00 0.00 H new ATOM 0 HG2 GLN A 15 47.992 47.818 6.524 1.00 0.00 H new ATOM 0 HG3 GLN A 15 48.118 46.552 7.729 1.00 0.00 H new ATOM 0 HE21 GLN A 15 46.076 49.200 6.510 1.00 0.00 H new ATOM 0 HE22 GLN A 15 44.618 48.672 7.356 1.00 0.00 H new ATOM 234 N LYS A 16 51.287 48.070 10.984 1.00 0.00 N ATOM 235 CA LYS A 16 52.613 48.649 11.376 1.00 0.00 C ATOM 236 C LYS A 16 53.619 48.622 10.168 1.00 0.00 C ATOM 237 O LYS A 16 54.603 47.880 10.147 1.00 0.00 O ATOM 238 CB LYS A 16 53.125 47.945 12.669 1.00 0.00 C ATOM 239 CG LYS A 16 52.378 48.312 13.981 1.00 0.00 C ATOM 240 CD LYS A 16 52.934 47.552 15.210 1.00 0.00 C ATOM 241 CE LYS A 16 52.224 47.835 16.554 1.00 0.00 C ATOM 242 NZ LYS A 16 52.667 49.122 17.163 1.00 0.00 N ATOM 0 H LYS A 16 51.209 47.065 11.137 1.00 0.00 H new ATOM 0 HA LYS A 16 52.510 49.705 11.623 1.00 0.00 H new ATOM 0 HB2 LYS A 16 53.057 46.867 12.524 1.00 0.00 H new ATOM 0 HB3 LYS A 16 54.181 48.183 12.796 1.00 0.00 H new ATOM 0 HG2 LYS A 16 52.459 49.385 14.154 1.00 0.00 H new ATOM 0 HG3 LYS A 16 51.318 48.087 13.867 1.00 0.00 H new ATOM 0 HD2 LYS A 16 52.876 46.482 15.009 1.00 0.00 H new ATOM 0 HD3 LYS A 16 53.990 47.799 15.319 1.00 0.00 H new ATOM 0 HE2 LYS A 16 51.146 47.862 16.395 1.00 0.00 H new ATOM 0 HE3 LYS A 16 52.424 47.018 17.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 52.166 49.271 18.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 53.691 49.088 17.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 52.453 49.905 16.513 1.00 0.00 H new ATOM 256 N LEU A 17 53.325 49.467 9.165 1.00 0.00 N ATOM 257 CA LEU A 17 54.079 49.626 7.887 1.00 0.00 C ATOM 258 C LEU A 17 53.354 50.741 7.063 1.00 0.00 C ATOM 259 O LEU A 17 52.122 50.867 7.101 1.00 0.00 O ATOM 260 CB LEU A 17 54.367 48.323 7.061 1.00 0.00 C ATOM 261 CG LEU A 17 53.210 47.365 6.649 1.00 0.00 C ATOM 262 CD1 LEU A 17 52.400 47.850 5.431 1.00 0.00 C ATOM 263 CD2 LEU A 17 53.767 45.965 6.315 1.00 0.00 C ATOM 0 H LEU A 17 52.520 50.091 9.215 1.00 0.00 H new ATOM 0 HA LEU A 17 55.098 49.917 8.142 1.00 0.00 H new ATOM 0 HB2 LEU A 17 54.870 48.630 6.144 1.00 0.00 H new ATOM 0 HB3 LEU A 17 55.082 47.733 7.634 1.00 0.00 H new ATOM 0 HG LEU A 17 52.540 47.339 7.509 1.00 0.00 H new ATOM 0 HD11 LEU A 17 51.614 47.129 5.207 1.00 0.00 H new ATOM 0 HD12 LEU A 17 51.952 48.818 5.654 1.00 0.00 H new ATOM 0 HD13 LEU A 17 53.061 47.946 4.569 1.00 0.00 H new ATOM 0 HD21 LEU A 17 52.947 45.306 6.029 1.00 0.00 H new ATOM 0 HD22 LEU A 17 54.475 46.042 5.490 1.00 0.00 H new ATOM 0 HD23 LEU A 17 54.272 45.556 7.190 1.00 0.00 H new ATOM 275 N VAL A 18 54.106 51.562 6.304 1.00 0.00 N ATOM 276 CA VAL A 18 53.513 52.650 5.461 1.00 0.00 C ATOM 277 C VAL A 18 52.737 52.068 4.223 1.00 0.00 C ATOM 278 O VAL A 18 53.304 51.793 3.162 1.00 0.00 O ATOM 279 CB VAL A 18 54.591 53.759 5.187 1.00 0.00 C ATOM 280 CG1 VAL A 18 55.789 53.349 4.299 1.00 0.00 C ATOM 281 CG2 VAL A 18 53.986 55.066 4.626 1.00 0.00 C ATOM 0 H VAL A 18 55.123 51.503 6.249 1.00 0.00 H new ATOM 0 HA VAL A 18 52.722 53.174 5.997 1.00 0.00 H new ATOM 0 HB VAL A 18 54.989 53.924 6.188 1.00 0.00 H new ATOM 0 HG11 VAL A 18 56.463 54.198 4.183 1.00 0.00 H new ATOM 0 HG12 VAL A 18 56.323 52.523 4.768 1.00 0.00 H new ATOM 0 HG13 VAL A 18 55.426 53.037 3.320 1.00 0.00 H new ATOM 0 HG21 VAL A 18 54.781 55.792 4.458 1.00 0.00 H new ATOM 0 HG22 VAL A 18 53.480 54.857 3.683 1.00 0.00 H new ATOM 0 HG23 VAL A 18 53.270 55.471 5.341 1.00 0.00 H new ATOM 291 N PHE A 19 51.419 51.841 4.405 1.00 0.00 N ATOM 292 CA PHE A 19 50.552 51.197 3.386 1.00 0.00 C ATOM 293 C PHE A 19 50.108 52.237 2.313 1.00 0.00 C ATOM 294 O PHE A 19 49.491 53.261 2.631 1.00 0.00 O ATOM 295 CB PHE A 19 49.340 50.541 4.114 1.00 0.00 C ATOM 296 CG PHE A 19 48.501 49.580 3.247 1.00 0.00 C ATOM 297 CD1 PHE A 19 48.832 48.223 3.184 1.00 0.00 C ATOM 298 CD2 PHE A 19 47.411 50.054 2.504 1.00 0.00 C ATOM 299 CE1 PHE A 19 48.097 47.357 2.378 1.00 0.00 C ATOM 300 CE2 PHE A 19 46.670 49.183 1.709 1.00 0.00 C ATOM 301 CZ PHE A 19 47.014 47.836 1.647 1.00 0.00 C ATOM 0 H PHE A 19 50.923 52.097 5.259 1.00 0.00 H new ATOM 0 HA PHE A 19 51.100 50.419 2.854 1.00 0.00 H new ATOM 0 HB2 PHE A 19 49.709 49.995 4.982 1.00 0.00 H new ATOM 0 HB3 PHE A 19 48.689 51.331 4.488 1.00 0.00 H new ATOM 0 HD1 PHE A 19 49.661 47.845 3.763 1.00 0.00 H new ATOM 0 HD2 PHE A 19 47.144 51.100 2.548 1.00 0.00 H new ATOM 0 HE1 PHE A 19 48.368 46.313 2.320 1.00 0.00 H new ATOM 0 HE2 PHE A 19 45.829 49.553 1.141 1.00 0.00 H new ATOM 0 HZ PHE A 19 46.439 47.161 1.030 1.00 0.00 H new ATOM 311 N PHE A 20 50.395 51.943 1.040 1.00 0.00 N ATOM 312 CA PHE A 20 49.969 52.802 -0.095 1.00 0.00 C ATOM 313 C PHE A 20 48.624 52.257 -0.654 1.00 0.00 C ATOM 314 O PHE A 20 48.565 51.133 -1.168 1.00 0.00 O ATOM 315 CB PHE A 20 51.069 52.838 -1.193 1.00 0.00 C ATOM 316 CG PHE A 20 52.385 53.537 -0.805 1.00 0.00 C ATOM 317 CD1 PHE A 20 52.545 54.913 -1.002 1.00 0.00 C ATOM 318 CD2 PHE A 20 53.435 52.796 -0.252 1.00 0.00 C ATOM 319 CE1 PHE A 20 53.738 55.538 -0.647 1.00 0.00 C ATOM 320 CE2 PHE A 20 54.626 53.423 0.105 1.00 0.00 C ATOM 321 CZ PHE A 20 54.778 54.793 -0.094 1.00 0.00 C ATOM 0 H PHE A 20 50.922 51.116 0.759 1.00 0.00 H new ATOM 0 HA PHE A 20 49.823 53.827 0.247 1.00 0.00 H new ATOM 0 HB2 PHE A 20 51.297 51.813 -1.485 1.00 0.00 H new ATOM 0 HB3 PHE A 20 50.661 53.337 -2.072 1.00 0.00 H new ATOM 0 HD1 PHE A 20 51.741 55.492 -1.431 1.00 0.00 H new ATOM 0 HD2 PHE A 20 53.321 51.733 -0.101 1.00 0.00 H new ATOM 0 HE1 PHE A 20 53.857 56.600 -0.800 1.00 0.00 H new ATOM 0 HE2 PHE A 20 55.432 52.847 0.536 1.00 0.00 H new ATOM 0 HZ PHE A 20 55.703 55.279 0.181 1.00 0.00 H new ATOM 331 N ALA A 21 47.545 53.056 -0.581 1.00 0.00 N ATOM 332 CA ALA A 21 46.238 52.683 -1.186 1.00 0.00 C ATOM 333 C ALA A 21 46.166 52.951 -2.733 1.00 0.00 C ATOM 334 O ALA A 21 45.431 53.813 -3.222 1.00 0.00 O ATOM 335 CB ALA A 21 45.163 53.397 -0.344 1.00 0.00 C ATOM 0 H ALA A 21 47.544 53.962 -0.113 1.00 0.00 H new ATOM 0 HA ALA A 21 46.074 51.606 -1.148 1.00 0.00 H new ATOM 0 HB1 ALA A 21 44.175 53.162 -0.740 1.00 0.00 H new ATOM 0 HB2 ALA A 21 45.229 53.061 0.691 1.00 0.00 H new ATOM 0 HB3 ALA A 21 45.324 54.474 -0.386 1.00 0.00 H new ATOM 341 N GLU A 22 46.948 52.159 -3.484 1.00 0.00 N ATOM 342 CA GLU A 22 47.032 52.201 -4.969 1.00 0.00 C ATOM 343 C GLU A 22 47.532 50.813 -5.491 1.00 0.00 C ATOM 344 O GLU A 22 48.339 50.131 -4.843 1.00 0.00 O ATOM 345 CB GLU A 22 47.865 53.406 -5.511 1.00 0.00 C ATOM 346 CG GLU A 22 49.356 53.545 -5.095 1.00 0.00 C ATOM 347 CD GLU A 22 50.059 54.751 -5.709 1.00 0.00 C ATOM 348 OE1 GLU A 22 50.408 54.694 -6.907 1.00 0.00 O ATOM 349 OE2 GLU A 22 50.276 55.750 -4.992 1.00 0.00 O ATOM 0 H GLU A 22 47.558 51.451 -3.074 1.00 0.00 H new ATOM 0 HA GLU A 22 46.033 52.381 -5.367 1.00 0.00 H new ATOM 0 HB2 GLU A 22 47.831 53.365 -6.600 1.00 0.00 H new ATOM 0 HB3 GLU A 22 47.354 54.320 -5.210 1.00 0.00 H new ATOM 0 HG2 GLU A 22 49.415 53.617 -4.009 1.00 0.00 H new ATOM 0 HG3 GLU A 22 49.890 52.640 -5.384 1.00 0.00 H new ATOM 356 N ASP A 23 47.058 50.388 -6.681 1.00 0.00 N ATOM 357 CA ASP A 23 47.469 49.093 -7.299 1.00 0.00 C ATOM 358 C ASP A 23 48.929 49.171 -7.878 1.00 0.00 C ATOM 359 O ASP A 23 49.165 49.500 -9.045 1.00 0.00 O ATOM 360 CB ASP A 23 46.364 48.695 -8.314 1.00 0.00 C ATOM 361 CG ASP A 23 46.453 47.255 -8.827 1.00 0.00 C ATOM 362 OD1 ASP A 23 46.063 46.331 -8.082 1.00 0.00 O ATOM 363 OD2 ASP A 23 46.905 47.047 -9.972 1.00 0.00 O ATOM 0 H ASP A 23 46.389 50.918 -7.240 1.00 0.00 H new ATOM 0 HA ASP A 23 47.540 48.293 -6.563 1.00 0.00 H new ATOM 0 HB2 ASP A 23 45.391 48.840 -7.845 1.00 0.00 H new ATOM 0 HB3 ASP A 23 46.411 49.373 -9.166 1.00 0.00 H new ATOM 368 N VAL A 24 49.913 48.893 -7.003 1.00 0.00 N ATOM 369 CA VAL A 24 51.362 48.968 -7.336 1.00 0.00 C ATOM 370 C VAL A 24 51.871 47.524 -7.659 1.00 0.00 C ATOM 371 O VAL A 24 52.125 46.707 -6.768 1.00 0.00 O ATOM 372 CB VAL A 24 52.137 49.777 -6.234 1.00 0.00 C ATOM 373 CG1 VAL A 24 52.227 49.133 -4.830 1.00 0.00 C ATOM 374 CG2 VAL A 24 53.561 50.175 -6.682 1.00 0.00 C ATOM 0 H VAL A 24 49.733 48.608 -6.040 1.00 0.00 H new ATOM 0 HA VAL A 24 51.557 49.545 -8.240 1.00 0.00 H new ATOM 0 HB VAL A 24 51.502 50.656 -6.125 1.00 0.00 H new ATOM 0 HG11 VAL A 24 52.786 49.790 -4.163 1.00 0.00 H new ATOM 0 HG12 VAL A 24 51.223 48.983 -4.434 1.00 0.00 H new ATOM 0 HG13 VAL A 24 52.736 48.172 -4.903 1.00 0.00 H new ATOM 0 HG21 VAL A 24 54.051 50.732 -5.883 1.00 0.00 H new ATOM 0 HG22 VAL A 24 54.137 49.277 -6.905 1.00 0.00 H new ATOM 0 HG23 VAL A 24 53.501 50.798 -7.574 1.00 0.00 H new ATOM 384 N GLY A 25 51.973 47.206 -8.958 1.00 0.00 N ATOM 385 CA GLY A 25 52.299 45.830 -9.410 1.00 0.00 C ATOM 386 C GLY A 25 52.509 45.745 -10.930 1.00 0.00 C ATOM 387 O GLY A 25 51.616 45.331 -11.670 1.00 0.00 O ATOM 0 H GLY A 25 51.837 47.874 -9.717 1.00 0.00 H new ATOM 0 HA2 GLY A 25 53.201 45.488 -8.902 1.00 0.00 H new ATOM 0 HA3 GLY A 25 51.494 45.155 -9.119 1.00 0.00 H new ATOM 391 N SER A 26 53.706 46.141 -11.375 1.00 0.00 N ATOM 392 CA SER A 26 54.114 46.095 -12.807 1.00 0.00 C ATOM 393 C SER A 26 55.393 45.211 -13.000 1.00 0.00 C ATOM 394 O SER A 26 56.073 44.833 -12.035 1.00 0.00 O ATOM 395 CB SER A 26 54.291 47.574 -13.241 1.00 0.00 C ATOM 396 OG SER A 26 54.615 47.672 -14.628 1.00 0.00 O ATOM 0 H SER A 26 54.432 46.506 -10.759 1.00 0.00 H new ATOM 0 HA SER A 26 53.368 45.618 -13.442 1.00 0.00 H new ATOM 0 HB2 SER A 26 53.373 48.127 -13.040 1.00 0.00 H new ATOM 0 HB3 SER A 26 55.079 48.038 -12.648 1.00 0.00 H new ATOM 0 HG SER A 26 54.719 48.615 -14.874 1.00 0.00 H new ATOM 402 N ASN A 27 55.752 44.893 -14.261 1.00 0.00 N ATOM 403 CA ASN A 27 57.013 44.153 -14.582 1.00 0.00 C ATOM 404 C ASN A 27 58.282 45.046 -14.334 1.00 0.00 C ATOM 405 O ASN A 27 58.746 45.785 -15.206 1.00 0.00 O ATOM 406 CB ASN A 27 56.951 43.580 -16.026 1.00 0.00 C ATOM 407 CG ASN A 27 55.955 42.433 -16.245 1.00 0.00 C ATOM 408 OD1 ASN A 27 54.798 42.637 -16.591 1.00 0.00 O ATOM 409 ND2 ASN A 27 56.359 41.197 -16.058 1.00 0.00 N ATOM 0 H ASN A 27 55.194 45.132 -15.080 1.00 0.00 H new ATOM 0 HA ASN A 27 57.104 43.306 -13.903 1.00 0.00 H new ATOM 0 HB2 ASN A 27 56.698 44.391 -16.709 1.00 0.00 H new ATOM 0 HB3 ASN A 27 57.946 43.230 -16.301 1.00 0.00 H new ATOM 0 HD21 ASN A 27 55.712 40.422 -16.201 1.00 0.00 H new ATOM 0 HD22 ASN A 27 57.320 41.013 -15.770 1.00 0.00 H new ATOM 416 N LYS A 28 58.792 44.980 -13.092 1.00 0.00 N ATOM 417 CA LYS A 28 59.842 45.900 -12.568 1.00 0.00 C ATOM 418 C LYS A 28 61.176 45.123 -12.297 1.00 0.00 C ATOM 419 O LYS A 28 62.189 45.424 -12.932 1.00 0.00 O ATOM 420 CB LYS A 28 59.213 46.635 -11.340 1.00 0.00 C ATOM 421 CG LYS A 28 60.009 47.802 -10.697 1.00 0.00 C ATOM 422 CD LYS A 28 59.902 49.149 -11.454 1.00 0.00 C ATOM 423 CE LYS A 28 60.703 50.317 -10.832 1.00 0.00 C ATOM 424 NZ LYS A 28 60.018 50.913 -9.647 1.00 0.00 N ATOM 0 H LYS A 28 58.491 44.284 -12.410 1.00 0.00 H new ATOM 0 HA LYS A 28 60.145 46.661 -13.287 1.00 0.00 H new ATOM 0 HB2 LYS A 28 58.242 47.023 -11.646 1.00 0.00 H new ATOM 0 HB3 LYS A 28 59.029 45.891 -10.565 1.00 0.00 H new ATOM 0 HG2 LYS A 28 59.657 47.945 -9.675 1.00 0.00 H new ATOM 0 HG3 LYS A 28 61.059 47.517 -10.635 1.00 0.00 H new ATOM 0 HD2 LYS A 28 60.243 49.000 -12.479 1.00 0.00 H new ATOM 0 HD3 LYS A 28 58.852 49.436 -11.506 1.00 0.00 H new ATOM 0 HE2 LYS A 28 61.689 49.960 -10.536 1.00 0.00 H new ATOM 0 HE3 LYS A 28 60.857 51.090 -11.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 60.595 51.691 -9.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 59.087 51.279 -9.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 59.894 50.185 -8.915 1.00 0.00 H new ATOM 438 N GLY A 29 61.187 44.124 -11.387 1.00 0.00 N ATOM 439 CA GLY A 29 62.368 43.244 -11.171 1.00 0.00 C ATOM 440 C GLY A 29 62.381 41.985 -12.057 1.00 0.00 C ATOM 441 O GLY A 29 61.884 40.931 -11.654 1.00 0.00 O ATOM 0 H GLY A 29 60.392 43.903 -10.787 1.00 0.00 H new ATOM 0 HA2 GLY A 29 63.275 43.818 -11.360 1.00 0.00 H new ATOM 0 HA3 GLY A 29 62.395 42.940 -10.125 1.00 0.00 H new ATOM 445 N ALA A 30 62.968 42.105 -13.256 1.00 0.00 N ATOM 446 CA ALA A 30 63.094 40.976 -14.209 1.00 0.00 C ATOM 447 C ALA A 30 64.388 40.141 -13.973 1.00 0.00 C ATOM 448 O ALA A 30 65.504 40.671 -13.969 1.00 0.00 O ATOM 449 CB ALA A 30 63.073 41.573 -15.627 1.00 0.00 C ATOM 0 H ALA A 30 63.369 42.978 -13.598 1.00 0.00 H new ATOM 0 HA ALA A 30 62.266 40.282 -14.065 1.00 0.00 H new ATOM 0 HB1 ALA A 30 63.164 40.772 -16.360 1.00 0.00 H new ATOM 0 HB2 ALA A 30 62.134 42.104 -15.784 1.00 0.00 H new ATOM 0 HB3 ALA A 30 63.906 42.266 -15.742 1.00 0.00 H new ATOM 455 N ILE A 31 64.224 38.824 -13.778 1.00 0.00 N ATOM 456 CA ILE A 31 65.362 37.874 -13.596 1.00 0.00 C ATOM 457 C ILE A 31 65.014 36.674 -14.544 1.00 0.00 C ATOM 458 O ILE A 31 64.168 35.838 -14.209 1.00 0.00 O ATOM 459 CB ILE A 31 65.576 37.492 -12.079 1.00 0.00 C ATOM 460 CG1 ILE A 31 65.822 38.707 -11.121 1.00 0.00 C ATOM 461 CG2 ILE A 31 66.750 36.491 -11.905 1.00 0.00 C ATOM 462 CD1 ILE A 31 65.427 38.492 -9.648 1.00 0.00 C ATOM 0 H ILE A 31 63.308 38.377 -13.740 1.00 0.00 H new ATOM 0 HA ILE A 31 66.330 38.297 -13.864 1.00 0.00 H new ATOM 0 HB ILE A 31 64.628 37.038 -11.790 1.00 0.00 H new ATOM 0 HG12 ILE A 31 66.880 38.967 -11.159 1.00 0.00 H new ATOM 0 HG13 ILE A 31 65.269 39.565 -11.504 1.00 0.00 H new ATOM 0 HG21 ILE A 31 66.869 36.250 -10.849 1.00 0.00 H new ATOM 0 HG22 ILE A 31 66.537 35.580 -12.463 1.00 0.00 H new ATOM 0 HG23 ILE A 31 67.670 36.940 -12.281 1.00 0.00 H new ATOM 0 HD11 ILE A 31 65.641 39.396 -9.078 1.00 0.00 H new ATOM 0 HD12 ILE A 31 64.362 38.267 -9.586 1.00 0.00 H new ATOM 0 HD13 ILE A 31 65.998 37.660 -9.236 1.00 0.00 H new ATOM 474 N ILE A 32 65.622 36.611 -15.748 1.00 0.00 N ATOM 475 CA ILE A 32 65.338 35.531 -16.750 1.00 0.00 C ATOM 476 C ILE A 32 66.131 34.215 -16.425 1.00 0.00 C ATOM 477 O ILE A 32 67.304 34.250 -16.039 1.00 0.00 O ATOM 478 CB ILE A 32 65.505 36.068 -18.223 1.00 0.00 C ATOM 479 CG1 ILE A 32 64.939 35.134 -19.338 1.00 0.00 C ATOM 480 CG2 ILE A 32 66.958 36.447 -18.612 1.00 0.00 C ATOM 481 CD1 ILE A 32 63.406 35.019 -19.403 1.00 0.00 C ATOM 0 H ILE A 32 66.315 37.291 -16.061 1.00 0.00 H new ATOM 0 HA ILE A 32 64.291 35.240 -16.672 1.00 0.00 H new ATOM 0 HB ILE A 32 64.896 36.971 -18.183 1.00 0.00 H new ATOM 0 HG12 ILE A 32 65.298 35.492 -20.303 1.00 0.00 H new ATOM 0 HG13 ILE A 32 65.353 34.136 -19.194 1.00 0.00 H new ATOM 0 HG21 ILE A 32 66.977 36.806 -19.641 1.00 0.00 H new ATOM 0 HG22 ILE A 32 67.320 37.232 -17.947 1.00 0.00 H new ATOM 0 HG23 ILE A 32 67.599 35.570 -18.521 1.00 0.00 H new ATOM 0 HD11 ILE A 32 63.126 34.346 -20.213 1.00 0.00 H new ATOM 0 HD12 ILE A 32 63.030 34.626 -18.458 1.00 0.00 H new ATOM 0 HD13 ILE A 32 62.975 36.004 -19.584 1.00 0.00 H new ATOM 493 N GLY A 33 65.471 33.054 -16.587 1.00 0.00 N ATOM 494 CA GLY A 33 66.100 31.729 -16.332 1.00 0.00 C ATOM 495 C GLY A 33 66.846 31.138 -17.544 1.00 0.00 C ATOM 496 O GLY A 33 68.071 31.233 -17.631 1.00 0.00 O ATOM 0 H GLY A 33 64.500 32.998 -16.894 1.00 0.00 H new ATOM 0 HA2 GLY A 33 66.799 31.826 -15.501 1.00 0.00 H new ATOM 0 HA3 GLY A 33 65.327 31.027 -16.018 1.00 0.00 H new ATOM 500 N LEU A 34 66.098 30.523 -18.473 1.00 0.00 N ATOM 501 CA LEU A 34 66.669 29.965 -19.729 1.00 0.00 C ATOM 502 C LEU A 34 66.601 31.050 -20.853 1.00 0.00 C ATOM 503 O LEU A 34 65.518 31.508 -21.233 1.00 0.00 O ATOM 504 CB LEU A 34 65.925 28.661 -20.150 1.00 0.00 C ATOM 505 CG LEU A 34 66.204 27.368 -19.329 1.00 0.00 C ATOM 506 CD1 LEU A 34 65.450 27.311 -17.987 1.00 0.00 C ATOM 507 CD2 LEU A 34 65.824 26.117 -20.144 1.00 0.00 C ATOM 0 H LEU A 34 65.090 30.394 -18.386 1.00 0.00 H new ATOM 0 HA LEU A 34 67.712 29.697 -19.562 1.00 0.00 H new ATOM 0 HB2 LEU A 34 64.854 28.859 -20.109 1.00 0.00 H new ATOM 0 HB3 LEU A 34 66.172 28.456 -21.192 1.00 0.00 H new ATOM 0 HG LEU A 34 67.272 27.390 -19.113 1.00 0.00 H new ATOM 0 HD11 LEU A 34 65.694 26.382 -17.472 1.00 0.00 H new ATOM 0 HD12 LEU A 34 65.745 28.158 -17.368 1.00 0.00 H new ATOM 0 HD13 LEU A 34 64.376 27.353 -18.171 1.00 0.00 H new ATOM 0 HD21 LEU A 34 66.026 25.223 -19.554 1.00 0.00 H new ATOM 0 HD22 LEU A 34 64.764 26.154 -20.395 1.00 0.00 H new ATOM 0 HD23 LEU A 34 66.413 26.087 -21.061 1.00 0.00 H new ATOM 519 N MET A 35 67.767 31.446 -21.393 1.00 0.00 N ATOM 520 CA MET A 35 67.852 32.433 -22.503 1.00 0.00 C ATOM 521 C MET A 35 67.832 31.683 -23.874 1.00 0.00 C ATOM 522 O MET A 35 68.771 30.956 -24.214 1.00 0.00 O ATOM 523 CB MET A 35 69.129 33.288 -22.273 1.00 0.00 C ATOM 524 CG MET A 35 69.219 34.603 -23.075 1.00 0.00 C ATOM 525 SD MET A 35 69.400 34.303 -24.846 1.00 0.00 S ATOM 526 CE MET A 35 69.542 36.005 -25.420 1.00 0.00 C ATOM 0 H MET A 35 68.674 31.099 -21.081 1.00 0.00 H new ATOM 0 HA MET A 35 66.996 33.108 -22.522 1.00 0.00 H new ATOM 0 HB2 MET A 35 69.195 33.528 -21.212 1.00 0.00 H new ATOM 0 HB3 MET A 35 69.999 32.678 -22.516 1.00 0.00 H new ATOM 0 HG2 MET A 35 68.323 35.198 -22.898 1.00 0.00 H new ATOM 0 HG3 MET A 35 70.066 35.188 -22.718 1.00 0.00 H new ATOM 0 HE1 MET A 35 69.662 36.015 -26.503 1.00 0.00 H new ATOM 0 HE2 MET A 35 68.642 36.557 -25.149 1.00 0.00 H new ATOM 0 HE3 MET A 35 70.409 36.475 -24.955 1.00 0.00 H new ATOM 536 N VAL A 36 66.755 31.867 -24.656 1.00 0.00 N ATOM 537 CA VAL A 36 66.627 31.267 -26.019 1.00 0.00 C ATOM 538 C VAL A 36 66.929 32.418 -27.032 1.00 0.00 C ATOM 539 O VAL A 36 66.105 33.314 -27.242 1.00 0.00 O ATOM 540 CB VAL A 36 65.230 30.580 -26.221 1.00 0.00 C ATOM 541 CG1 VAL A 36 65.042 29.974 -27.634 1.00 0.00 C ATOM 542 CG2 VAL A 36 64.939 29.443 -25.209 1.00 0.00 C ATOM 0 H VAL A 36 65.950 32.428 -24.376 1.00 0.00 H new ATOM 0 HA VAL A 36 67.336 30.454 -26.176 1.00 0.00 H new ATOM 0 HB VAL A 36 64.534 31.404 -26.064 1.00 0.00 H new ATOM 0 HG11 VAL A 36 64.056 29.515 -27.705 1.00 0.00 H new ATOM 0 HG12 VAL A 36 65.131 30.761 -28.382 1.00 0.00 H new ATOM 0 HG13 VAL A 36 65.807 29.218 -27.810 1.00 0.00 H new ATOM 0 HG21 VAL A 36 63.956 29.018 -25.412 1.00 0.00 H new ATOM 0 HG22 VAL A 36 65.698 28.666 -25.306 1.00 0.00 H new ATOM 0 HG23 VAL A 36 64.958 29.844 -24.196 1.00 0.00 H new ATOM 552 N GLY A 37 68.128 32.399 -27.631 1.00 0.00 N ATOM 553 CA GLY A 37 68.566 33.470 -28.559 1.00 0.00 C ATOM 554 C GLY A 37 69.847 33.089 -29.315 1.00 0.00 C ATOM 555 O GLY A 37 69.779 32.525 -30.408 1.00 0.00 O ATOM 0 H GLY A 37 68.816 31.658 -27.495 1.00 0.00 H new ATOM 0 HA2 GLY A 37 67.771 33.677 -29.275 1.00 0.00 H new ATOM 0 HA3 GLY A 37 68.736 34.389 -27.998 1.00 0.00 H new ATOM 559 N GLY A 38 71.007 33.389 -28.721 1.00 0.00 N ATOM 560 CA GLY A 38 72.316 33.029 -29.319 1.00 0.00 C ATOM 561 C GLY A 38 73.492 33.384 -28.395 1.00 0.00 C ATOM 562 O GLY A 38 74.078 34.459 -28.527 1.00 0.00 O ATOM 0 H GLY A 38 71.076 33.879 -27.829 1.00 0.00 H new ATOM 0 HA2 GLY A 38 72.334 31.961 -29.534 1.00 0.00 H new ATOM 0 HA3 GLY A 38 72.434 33.547 -30.271 1.00 0.00 H new ATOM 566 N VAL A 39 73.820 32.476 -27.465 1.00 0.00 N ATOM 567 CA VAL A 39 74.981 32.632 -26.536 1.00 0.00 C ATOM 568 C VAL A 39 75.637 31.222 -26.368 1.00 0.00 C ATOM 569 O VAL A 39 75.051 30.326 -25.752 1.00 0.00 O ATOM 570 CB VAL A 39 74.647 33.329 -25.163 1.00 0.00 C ATOM 571 CG1 VAL A 39 74.369 34.844 -25.297 1.00 0.00 C ATOM 572 CG2 VAL A 39 73.509 32.703 -24.320 1.00 0.00 C ATOM 0 H VAL A 39 73.299 31.611 -27.325 1.00 0.00 H new ATOM 0 HA VAL A 39 75.688 33.332 -26.980 1.00 0.00 H new ATOM 0 HB VAL A 39 75.574 33.153 -24.617 1.00 0.00 H new ATOM 0 HG11 VAL A 39 74.146 35.261 -24.315 1.00 0.00 H new ATOM 0 HG12 VAL A 39 75.247 35.340 -25.711 1.00 0.00 H new ATOM 0 HG13 VAL A 39 73.518 35.001 -25.959 1.00 0.00 H new ATOM 0 HG21 VAL A 39 73.380 33.275 -23.401 1.00 0.00 H new ATOM 0 HG22 VAL A 39 72.581 32.720 -24.892 1.00 0.00 H new ATOM 0 HG23 VAL A 39 73.764 31.673 -24.072 1.00 0.00 H new ATOM 582 N VAL A 40 76.833 31.015 -26.944 1.00 0.00 N ATOM 583 CA VAL A 40 77.606 29.747 -26.801 1.00 0.00 C ATOM 584 C VAL A 40 79.106 30.122 -26.667 1.00 0.00 C ATOM 585 O VAL A 40 79.704 30.691 -27.612 1.00 0.00 O ATOM 586 CB VAL A 40 77.331 28.651 -27.896 1.00 0.00 C ATOM 587 CG1 VAL A 40 75.947 27.979 -27.755 1.00 0.00 C ATOM 588 CG2 VAL A 40 77.516 29.089 -29.368 1.00 0.00 C ATOM 589 OXT VAL A 40 79.692 29.851 -25.594 1.00 0.00 O ATOM 0 H VAL A 40 77.299 31.714 -27.523 1.00 0.00 H new ATOM 0 HA VAL A 40 77.257 29.243 -25.900 1.00 0.00 H new ATOM 0 HB VAL A 40 78.123 27.934 -27.680 1.00 0.00 H new ATOM 0 HG11 VAL A 40 75.822 27.234 -28.541 1.00 0.00 H new ATOM 0 HG12 VAL A 40 75.875 27.495 -26.781 1.00 0.00 H new ATOM 0 HG13 VAL A 40 75.165 28.734 -27.843 1.00 0.00 H new ATOM 0 HG21 VAL A 40 77.298 28.249 -30.028 1.00 0.00 H new ATOM 0 HG22 VAL A 40 76.836 29.911 -29.591 1.00 0.00 H new ATOM 0 HG23 VAL A 40 78.544 29.416 -29.524 1.00 0.00 H new TER 599 VAL A 40 HETATM 600 CG1 23Y A 101 49.602 41.598 2.236 1.00 0.00 C HETATM 601 CG9 23Y A 101 50.978 41.352 2.365 1.00 0.00 C HETATM 602 CG8 23Y A 101 51.451 40.055 2.532 1.00 0.00 C HETATM 603 OG2 23Y A 101 49.012 42.824 2.077 1.00 0.00 O HETATM 604 CG3 23Y A 101 47.607 42.581 1.785 1.00 0.00 C HETATM 605 CG5 23Y A 101 48.682 40.513 2.291 1.00 0.00 C HETATM 606 CG6 23Y A 101 49.154 39.166 2.502 1.00 0.00 C HETATM 607 CG7 23Y A 101 50.546 38.981 2.597 1.00 0.00 C HETATM 608 CG4 23Y A 101 47.273 41.106 2.195 1.00 0.00 C HETATM 609 CB1 23Y A 101 46.955 44.219 3.658 1.00 0.00 C HETATM 610 CB2 23Y A 101 46.095 45.166 4.213 1.00 0.00 C HETATM 611 CB3 23Y A 101 44.954 45.557 3.518 1.00 0.00 C HETATM 612 OB3 23Y A 101 44.126 46.513 4.041 1.00 0.00 O HETATM 613 CB4 23Y A 101 44.667 45.001 2.275 1.00 0.00 C HETATM 614 CB5 23Y A 101 45.522 44.050 1.722 1.00 0.00 C HETATM 615 CB6 23Y A 101 46.674 43.648 2.409 1.00 0.00 C HETATM 616 CC1 23Y A 101 44.908 40.280 1.726 1.00 0.00 C HETATM 617 CC2 23Y A 101 43.944 39.678 0.922 1.00 0.00 C HETATM 618 OC2 23Y A 101 42.661 39.521 1.372 1.00 0.00 O HETATM 619 CC3 23Y A 101 44.282 39.232 -0.350 1.00 0.00 C HETATM 620 CC4 23Y A 101 45.585 39.367 -0.817 1.00 0.00 C HETATM 621 OC4 23Y A 101 45.926 38.907 -2.061 1.00 0.00 O HETATM 622 CC5 23Y A 101 46.551 39.969 -0.017 1.00 0.00 C HETATM 623 CC6 23Y A 101 46.225 40.428 1.268 1.00 0.00 C HETATM 624 CD1 23Y A 101 48.156 38.001 2.641 1.00 0.00 C HETATM 625 CD2 23Y A 101 48.406 36.686 2.805 1.00 0.00 C HETATM 626 CE1 23Y A 101 45.150 34.616 2.964 1.00 0.00 C HETATM 627 CE2 23Y A 101 45.670 33.336 3.148 1.00 0.00 C HETATM 628 OE2 23Y A 101 44.835 32.256 3.252 1.00 0.00 O HETATM 629 CE3 23Y A 101 47.044 33.148 3.225 1.00 0.00 C HETATM 630 CE4 23Y A 101 47.906 34.235 3.115 1.00 0.00 C HETATM 631 CE5 23Y A 101 47.403 35.531 2.926 1.00 0.00 C HETATM 632 CE6 23Y A 101 46.010 35.706 2.851 1.00 0.00 C HETATM 633 CF5 23Y A 101 54.005 36.897 4.415 1.00 0.00 C HETATM 634 OF 23Y A 101 53.252 38.092 4.052 1.00 0.00 O HETATM 635 CF1 23Y A 101 53.617 38.750 2.800 1.00 0.00 C HETATM 636 OF1 23Y A 101 52.843 39.968 2.643 1.00 0.00 O HETATM 637 CF2 23Y A 101 55.130 39.126 2.823 1.00 0.00 C HETATM 638 OF2 23Y A 101 55.563 39.617 1.554 1.00 0.00 O HETATM 639 CF3 23Y A 101 56.014 37.918 3.222 1.00 0.00 C HETATM 640 OF3 23Y A 101 57.355 38.355 3.418 1.00 0.00 O HETATM 641 CF4 23Y A 101 55.518 37.238 4.518 1.00 0.00 C HETATM 642 OF4 23Y A 101 56.288 36.059 4.732 1.00 0.00 O HETATM 643 CF6 23Y A 101 53.410 36.318 5.714 1.00 0.00 C HETATM 644 OF6 23Y A 101 53.438 37.260 6.786 1.00 0.00 O HETATM 0 HOF4 23Y A 101 57.237 36.295 4.792 1.00 0.00 H new HETATM 0 HOF3 23Y A 101 57.962 37.588 3.355 1.00 0.00 H new HETATM 0 HOF2 23Y A 101 56.515 39.846 1.599 1.00 0.00 H new HETATM 0 HOE2 23Y A 101 45.367 31.442 3.375 1.00 0.00 H new HETATM 0 HOC4 23Y A 101 46.875 39.085 -2.226 1.00 0.00 H new HETATM 0 HOC2 23Y A 101 42.123 39.084 0.680 1.00 0.00 H new HETATM 0 HOB3 23Y A 101 43.378 46.669 3.428 1.00 0.00 H new HETATM 0 HF62 23Y A 101 52.381 36.006 5.533 1.00 0.00 H new HETATM 0 HF61 23Y A 101 53.967 35.426 6.001 1.00 0.00 H new HETATM 0 HCG9 23Y A 101 51.681 42.184 2.334 1.00 0.00 H new HETATM 0 HCG7 23Y A 101 50.936 37.971 2.725 1.00 0.00 H new HETATM 0 HCG4 23Y A 101 46.733 40.967 3.131 1.00 0.00 H new HETATM 0 HCG3 23Y A 101 47.422 42.687 0.716 1.00 0.00 H new HETATM 0 HCF6 23Y A 101 53.355 38.168 6.426 1.00 0.00 H new HETATM 0 HCF5 23Y A 101 53.922 36.127 3.648 1.00 0.00 H new HETATM 0 HCF4 23Y A 101 55.643 37.917 5.362 1.00 0.00 H new HETATM 0 HCF3 23Y A 101 55.958 37.190 2.413 1.00 0.00 H new HETATM 0 HCF2 23Y A 101 55.242 39.911 3.571 1.00 0.00 H new HETATM 0 HCF1 23Y A 101 53.414 38.069 1.974 1.00 0.00 H new HETATM 0 HCE6 23Y A 101 45.599 36.705 2.703 1.00 0.00 H new HETATM 0 HCE4 23Y A 101 48.983 34.078 3.176 1.00 0.00 H new HETATM 0 HCE3 23Y A 101 47.448 32.146 3.372 1.00 0.00 H new HETATM 0 HCE1 23Y A 101 44.072 34.764 2.909 1.00 0.00 H new HETATM 0 HCD2 23Y A 101 49.458 36.407 2.859 1.00 0.00 H new HETATM 0 HCD1 23Y A 101 47.102 38.278 2.601 1.00 0.00 H new HETATM 0 HCC5 23Y A 101 47.568 40.085 -0.391 1.00 0.00 H new HETATM 0 HCC3 23Y A 101 43.523 38.774 -0.984 1.00 0.00 H new HETATM 0 HCC1 23Y A 101 44.637 40.639 2.719 1.00 0.00 H new HETATM 0 HCB5 23Y A 101 45.293 43.616 0.749 1.00 0.00 H new HETATM 0 HCB4 23Y A 101 43.773 45.310 1.734 1.00 0.00 H new HETATM 0 HCB2 23Y A 101 46.316 45.599 5.189 1.00 0.00 H new HETATM 0 HCB1 23Y A 101 47.853 43.920 4.200 1.00 0.00 H new HETATM 677 CG1 23Y A 102 67.278 41.320 -4.244 1.00 0.00 C HETATM 678 CG9 23Y A 102 67.966 42.489 -4.604 1.00 0.00 C HETATM 679 CG8 23Y A 102 67.327 43.491 -5.326 1.00 0.00 C HETATM 680 OG2 23Y A 102 67.795 40.262 -3.546 1.00 0.00 O HETATM 681 CG3 23Y A 102 66.683 39.378 -3.233 1.00 0.00 C HETATM 682 CG5 23Y A 102 65.920 41.150 -4.633 1.00 0.00 C HETATM 683 CG6 23Y A 102 65.253 42.165 -5.412 1.00 0.00 C HETATM 684 CG7 23Y A 102 65.987 43.327 -5.719 1.00 0.00 C HETATM 685 CG4 23Y A 102 65.477 39.762 -4.159 1.00 0.00 C HETATM 686 CB1 23Y A 102 67.999 37.404 -4.222 1.00 0.00 C HETATM 687 CB2 23Y A 102 68.350 36.056 -4.245 1.00 0.00 C HETATM 688 CB3 23Y A 102 67.779 35.173 -3.333 1.00 0.00 C HETATM 689 OB3 23Y A 102 68.119 33.847 -3.351 1.00 0.00 O HETATM 690 CB4 23Y A 102 66.860 35.634 -2.396 1.00 0.00 C HETATM 691 CB5 23Y A 102 66.510 36.983 -2.368 1.00 0.00 C HETATM 692 CB6 23Y A 102 67.078 37.882 -3.280 1.00 0.00 C HETATM 693 CC1 23Y A 102 63.290 38.508 -3.803 1.00 0.00 C HETATM 694 CC2 23Y A 102 62.044 38.335 -3.207 1.00 0.00 C HETATM 695 OC2 23Y A 102 61.271 37.259 -3.549 1.00 0.00 O HETATM 696 CC3 23Y A 102 61.590 39.251 -2.264 1.00 0.00 C HETATM 697 CC4 23Y A 102 62.380 40.340 -1.912 1.00 0.00 C HETATM 698 OC4 23Y A 102 61.921 41.237 -0.986 1.00 0.00 O HETATM 699 CC5 23Y A 102 63.630 40.514 -2.502 1.00 0.00 C HETATM 700 CC6 23Y A 102 64.095 39.604 -3.463 1.00 0.00 C HETATM 701 CD1 23Y A 102 63.808 41.954 -5.901 1.00 0.00 C HETATM 702 CD2 23Y A 102 63.019 42.791 -6.604 1.00 0.00 C HETATM 703 CE1 23Y A 102 59.531 41.268 -7.245 1.00 0.00 C HETATM 704 CE2 23Y A 102 58.936 42.287 -7.982 1.00 0.00 C HETATM 705 OE2 23Y A 102 57.652 42.137 -8.435 1.00 0.00 O HETATM 706 CE3 23Y A 102 59.643 43.452 -8.256 1.00 0.00 C HETATM 707 CE4 23Y A 102 60.951 43.598 -7.800 1.00 0.00 C HETATM 708 CE5 23Y A 102 61.571 42.576 -7.065 1.00 0.00 C HETATM 709 CE6 23Y A 102 60.839 41.409 -6.788 1.00 0.00 C HETATM 710 CF5 23Y A 102 66.950 46.588 -8.541 1.00 0.00 C HETATM 711 OF 23Y A 102 67.317 45.469 -7.679 1.00 0.00 O HETATM 712 CF1 23Y A 102 67.736 45.798 -6.319 1.00 0.00 C HETATM 713 OF1 23Y A 102 68.138 44.593 -5.612 1.00 0.00 O HETATM 714 CF2 23Y A 102 68.963 46.752 -6.363 1.00 0.00 C HETATM 715 OF2 23Y A 102 69.262 47.223 -5.048 1.00 0.00 O HETATM 716 CF3 23Y A 102 68.707 47.966 -7.294 1.00 0.00 C HETATM 717 OF3 23Y A 102 69.911 48.705 -7.484 1.00 0.00 O HETATM 718 CF4 23Y A 102 68.168 47.546 -8.682 1.00 0.00 C HETATM 719 OF4 23Y A 102 67.809 48.730 -9.389 1.00 0.00 O HETATM 720 CF6 23Y A 102 66.468 45.986 -9.874 1.00 0.00 C HETATM 721 OF6 23Y A 102 65.907 46.985 -10.725 1.00 0.00 O HETATM 0 HOF4 23Y A 102 67.095 48.525 -10.028 1.00 0.00 H new HETATM 0 HOF3 23Y A 102 69.694 49.610 -7.790 1.00 0.00 H new HETATM 0 HOF2 23Y A 102 70.037 47.822 -5.083 1.00 0.00 H new HETATM 0 HOE2 23Y A 102 57.384 42.939 -8.931 1.00 0.00 H new HETATM 0 HOC4 23Y A 102 62.592 41.938 -0.850 1.00 0.00 H new HETATM 0 HOC2 23Y A 102 60.433 37.284 -3.042 1.00 0.00 H new HETATM 0 HOB3 23Y A 102 67.629 33.374 -2.646 1.00 0.00 H new HETATM 0 HF62 23Y A 102 67.304 45.503 -10.380 1.00 0.00 H new HETATM 0 HF61 23Y A 102 65.724 45.214 -9.678 1.00 0.00 H new HETATM 0 HCG9 23Y A 102 69.010 42.613 -4.315 1.00 0.00 H new HETATM 0 HCG7 23Y A 102 65.500 44.125 -6.280 1.00 0.00 H new HETATM 0 HCG4 23Y A 102 65.279 39.109 -5.009 1.00 0.00 H new HETATM 0 HCG3 23Y A 102 66.373 39.519 -2.198 1.00 0.00 H new HETATM 0 HCF6 23Y A 102 65.612 46.572 -11.564 1.00 0.00 H new HETATM 0 HCF5 23Y A 102 66.142 47.195 -8.132 1.00 0.00 H new HETATM 0 HCF4 23Y A 102 68.936 47.002 -9.232 1.00 0.00 H new HETATM 0 HCF3 23Y A 102 67.951 48.578 -6.802 1.00 0.00 H new HETATM 0 HCF2 23Y A 102 69.807 46.187 -6.758 1.00 0.00 H new HETATM 0 HCF1 23Y A 102 66.897 46.272 -5.810 1.00 0.00 H new HETATM 0 HCE6 23Y A 102 61.299 40.607 -6.210 1.00 0.00 H new HETATM 0 HCE4 23Y A 102 61.499 44.515 -8.016 1.00 0.00 H new HETATM 0 HCE3 23Y A 102 59.173 44.252 -8.828 1.00 0.00 H new HETATM 0 HCE1 23Y A 102 58.973 40.358 -7.025 1.00 0.00 H new HETATM 0 HCD2 23Y A 102 63.468 43.745 -6.881 1.00 0.00 H new HETATM 0 HCD1 23Y A 102 63.361 40.994 -5.643 1.00 0.00 H new HETATM 0 HCC5 23Y A 102 64.251 41.363 -2.215 1.00 0.00 H new HETATM 0 HCC3 23Y A 102 60.613 39.115 -1.800 1.00 0.00 H new HETATM 0 HCC1 23Y A 102 63.642 37.786 -4.540 1.00 0.00 H new HETATM 0 HCB5 23Y A 102 65.790 37.341 -1.632 1.00 0.00 H new HETATM 0 HCB4 23Y A 102 66.414 34.940 -1.684 1.00 0.00 H new HETATM 0 HCB2 23Y A 102 69.072 35.693 -4.977 1.00 0.00 H new HETATM 0 HCB1 23Y A 102 68.444 38.092 -4.941 1.00 0.00 H new