USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=12 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 46 THR OG1 : rot -73:sc= -0.965! USER MOD Set 1.2: A 47 SER OG : rot -170:sc= 0 USER MOD Set 2.1: A 36 THR OG1 : rot 180:sc= 1.12 USER MOD Set 2.2: A 40 LYS NZ :NH3+ -155:sc= 1.25 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -135:sc= -0.674 (180deg=-1.27) USER MOD Single : A 12 ASN : amide:sc= -1.07 K(o=-1.1,f=-1.9!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.148 K(o=-0.15,f=-2.1!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 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 43 LYS NZ :NH3+ 152:sc= -0.542 (180deg=-2.07!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=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 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 29.149 -29.488 15.889 1.00 0.00 N ATOM 2 CA ALA A 1 28.258 -28.630 16.720 1.00 0.00 C ATOM 3 C ALA A 1 26.864 -28.579 16.107 1.00 0.00 C ATOM 4 O ALA A 1 26.376 -27.510 15.742 1.00 0.00 O ATOM 5 CB ALA A 1 28.820 -27.209 16.833 1.00 0.00 C ATOM 0 H1 ALA A 1 30.098 -29.517 16.314 1.00 0.00 H new ATOM 0 H2 ALA A 1 28.760 -30.451 15.844 1.00 0.00 H new ATOM 0 H3 ALA A 1 29.212 -29.095 14.928 1.00 0.00 H new ATOM 0 HA ALA A 1 28.202 -29.064 17.718 1.00 0.00 H new ATOM 0 HB1 ALA A 1 28.153 -26.601 17.444 1.00 0.00 H new ATOM 0 HB2 ALA A 1 29.806 -27.243 17.297 1.00 0.00 H new ATOM 0 HB3 ALA A 1 28.902 -26.770 15.839 1.00 0.00 H new ATOM 13 N GLU A 2 26.229 -29.740 15.996 1.00 0.00 N ATOM 14 CA GLU A 2 24.888 -29.832 15.427 1.00 0.00 C ATOM 15 C GLU A 2 24.862 -29.230 14.027 1.00 0.00 C ATOM 16 O GLU A 2 25.870 -28.712 13.544 1.00 0.00 O ATOM 17 CB GLU A 2 23.891 -29.104 16.324 1.00 0.00 C ATOM 18 CG GLU A 2 23.577 -29.920 17.576 1.00 0.00 C ATOM 19 CD GLU A 2 22.571 -29.181 18.448 1.00 0.00 C ATOM 20 OE1 GLU A 2 21.470 -28.866 17.951 1.00 0.00 O ATOM 21 OE2 GLU A 2 22.886 -28.917 19.627 1.00 0.00 O ATOM 0 H GLU A 2 26.622 -30.633 16.293 1.00 0.00 H new ATOM 0 HA GLU A 2 24.609 -30.884 15.361 1.00 0.00 H new ATOM 0 HB2 GLU A 2 24.297 -28.134 16.611 1.00 0.00 H new ATOM 0 HB3 GLU A 2 22.971 -28.914 15.771 1.00 0.00 H new ATOM 0 HG2 GLU A 2 23.178 -30.894 17.293 1.00 0.00 H new ATOM 0 HG3 GLU A 2 24.492 -30.102 18.139 1.00 0.00 H new ATOM 28 N GLY A 3 23.703 -29.300 13.381 1.00 0.00 N ATOM 29 CA GLY A 3 23.541 -28.761 12.035 1.00 0.00 C ATOM 30 C GLY A 3 24.363 -29.557 11.031 1.00 0.00 C ATOM 31 O GLY A 3 25.521 -29.891 11.285 1.00 0.00 O ATOM 0 H GLY A 3 22.861 -29.725 13.768 1.00 0.00 H new ATOM 0 HA2 GLY A 3 22.489 -28.787 11.752 1.00 0.00 H new ATOM 0 HA3 GLY A 3 23.850 -27.716 12.017 1.00 0.00 H new ATOM 35 N ASP A 4 23.758 -29.859 9.887 1.00 0.00 N ATOM 36 CA ASP A 4 24.430 -30.619 8.838 1.00 0.00 C ATOM 37 C ASP A 4 25.411 -29.732 8.084 1.00 0.00 C ATOM 38 O ASP A 4 26.503 -30.167 7.718 1.00 0.00 O ATOM 39 CB ASP A 4 23.401 -31.194 7.870 1.00 0.00 C ATOM 40 CG ASP A 4 23.688 -32.668 7.609 1.00 0.00 C ATOM 41 OD1 ASP A 4 23.383 -33.499 8.490 1.00 0.00 O ATOM 42 OD2 ASP A 4 24.219 -32.988 6.525 1.00 0.00 O ATOM 0 H ASP A 4 22.801 -29.588 9.662 1.00 0.00 H new ATOM 0 HA ASP A 4 24.982 -31.437 9.301 1.00 0.00 H new ATOM 0 HB2 ASP A 4 22.399 -31.079 8.283 1.00 0.00 H new ATOM 0 HB3 ASP A 4 23.425 -30.640 6.932 1.00 0.00 H new ATOM 47 N ASP A 5 25.013 -28.487 7.855 1.00 0.00 N ATOM 48 CA ASP A 5 25.852 -27.532 7.142 1.00 0.00 C ATOM 49 C ASP A 5 25.131 -26.197 6.994 1.00 0.00 C ATOM 50 O ASP A 5 24.483 -25.941 5.978 1.00 0.00 O ATOM 51 CB ASP A 5 26.213 -28.085 5.766 1.00 0.00 C ATOM 52 CG ASP A 5 27.078 -27.089 5.004 1.00 0.00 C ATOM 53 OD1 ASP A 5 27.813 -26.318 5.656 1.00 0.00 O ATOM 54 OD2 ASP A 5 27.018 -27.082 3.757 1.00 0.00 O ATOM 0 H ASP A 5 24.112 -28.114 8.154 1.00 0.00 H new ATOM 0 HA ASP A 5 26.765 -27.372 7.715 1.00 0.00 H new ATOM 0 HB2 ASP A 5 26.745 -29.030 5.875 1.00 0.00 H new ATOM 0 HB3 ASP A 5 25.305 -28.294 5.201 1.00 0.00 H new ATOM 59 N PRO A 6 25.236 -25.324 8.011 1.00 0.00 N ATOM 60 CA PRO A 6 24.592 -24.007 7.994 1.00 0.00 C ATOM 61 C PRO A 6 25.406 -22.979 7.213 1.00 0.00 C ATOM 62 O PRO A 6 24.849 -22.118 6.532 1.00 0.00 O ATOM 63 CB PRO A 6 24.504 -23.628 9.466 1.00 0.00 C ATOM 64 CG PRO A 6 25.592 -24.394 10.154 1.00 0.00 C ATOM 65 CD PRO A 6 25.987 -25.546 9.256 1.00 0.00 C ATOM 0 HA PRO A 6 23.621 -24.033 7.499 1.00 0.00 H new ATOM 0 HB2 PRO A 6 24.637 -22.555 9.601 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.527 -23.883 9.877 1.00 0.00 H new ATOM 0 HG2 PRO A 6 26.449 -23.749 10.347 1.00 0.00 H new ATOM 0 HG3 PRO A 6 25.247 -24.764 11.120 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.062 -25.556 9.074 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.732 -26.505 9.707 1.00 0.00 H new ATOM 73 N ALA A 7 26.728 -23.080 7.315 1.00 0.00 N ATOM 74 CA ALA A 7 27.628 -22.163 6.616 1.00 0.00 C ATOM 75 C ALA A 7 27.203 -20.715 6.840 1.00 0.00 C ATOM 76 O ALA A 7 27.297 -19.888 5.932 1.00 0.00 O ATOM 77 CB ALA A 7 27.635 -22.477 5.123 1.00 0.00 C ATOM 0 H ALA A 7 27.202 -23.788 7.875 1.00 0.00 H new ATOM 0 HA ALA A 7 28.633 -22.295 7.016 1.00 0.00 H new ATOM 0 HB1 ALA A 7 28.308 -21.790 4.610 1.00 0.00 H new ATOM 0 HB2 ALA A 7 27.975 -23.501 4.968 1.00 0.00 H new ATOM 0 HB3 ALA A 7 26.627 -22.365 4.723 1.00 0.00 H new ATOM 83 N LYS A 8 26.753 -20.417 8.062 1.00 0.00 N ATOM 84 CA LYS A 8 26.324 -19.085 8.452 1.00 0.00 C ATOM 85 C LYS A 8 25.653 -18.342 7.304 1.00 0.00 C ATOM 86 O LYS A 8 26.240 -17.452 6.691 1.00 0.00 O ATOM 87 CB LYS A 8 27.497 -18.281 8.920 1.00 0.00 C ATOM 88 CG LYS A 8 28.579 -19.127 9.606 1.00 0.00 C ATOM 89 CD LYS A 8 29.894 -18.348 9.770 1.00 0.00 C ATOM 90 CE LYS A 8 30.283 -17.570 8.505 1.00 0.00 C ATOM 91 NZ LYS A 8 30.171 -18.420 7.283 1.00 0.00 N ATOM 0 H LYS A 8 26.678 -21.106 8.811 1.00 0.00 H new ATOM 0 HA LYS A 8 25.600 -19.207 9.257 1.00 0.00 H new ATOM 0 HB2 LYS A 8 27.937 -17.763 8.068 1.00 0.00 H new ATOM 0 HB3 LYS A 8 27.150 -17.515 9.614 1.00 0.00 H new ATOM 0 HG2 LYS A 8 28.223 -19.449 10.585 1.00 0.00 H new ATOM 0 HG3 LYS A 8 28.761 -20.028 9.021 1.00 0.00 H new ATOM 0 HD2 LYS A 8 29.798 -17.653 10.604 1.00 0.00 H new ATOM 0 HD3 LYS A 8 30.694 -19.043 10.025 1.00 0.00 H new ATOM 0 HE2 LYS A 8 29.639 -16.696 8.402 1.00 0.00 H new ATOM 0 HE3 LYS A 8 31.305 -17.204 8.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 31.013 -18.285 6.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 30.100 -19.420 7.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 29.322 -18.148 6.748 1.00 0.00 H new ATOM 105 N ALA A 9 24.429 -18.721 7.029 1.00 0.00 N ATOM 106 CA ALA A 9 23.647 -18.113 5.957 1.00 0.00 C ATOM 107 C ALA A 9 23.027 -16.800 6.421 1.00 0.00 C ATOM 108 O ALA A 9 23.463 -15.721 6.020 1.00 0.00 O ATOM 109 CB ALA A 9 22.548 -19.071 5.506 1.00 0.00 C ATOM 0 H ALA A 9 23.939 -19.458 7.536 1.00 0.00 H new ATOM 0 HA ALA A 9 24.313 -17.907 5.119 1.00 0.00 H new ATOM 0 HB1 ALA A 9 21.969 -18.610 4.706 1.00 0.00 H new ATOM 0 HB2 ALA A 9 22.997 -19.995 5.142 1.00 0.00 H new ATOM 0 HB3 ALA A 9 21.891 -19.293 6.347 1.00 0.00 H new ATOM 115 N ALA A 10 22.006 -16.900 7.266 1.00 0.00 N ATOM 116 CA ALA A 10 21.318 -15.720 7.784 1.00 0.00 C ATOM 117 C ALA A 10 22.320 -14.727 8.357 1.00 0.00 C ATOM 118 O ALA A 10 22.328 -13.554 7.983 1.00 0.00 O ATOM 119 CB ALA A 10 20.320 -16.131 8.861 1.00 0.00 C ATOM 0 H ALA A 10 21.635 -17.787 7.608 1.00 0.00 H new ATOM 0 HA ALA A 10 20.783 -15.241 6.964 1.00 0.00 H new ATOM 0 HB1 ALA A 10 19.811 -15.246 9.242 1.00 0.00 H new ATOM 0 HB2 ALA A 10 19.587 -16.816 8.435 1.00 0.00 H new ATOM 0 HB3 ALA A 10 20.848 -16.626 9.676 1.00 0.00 H new ATOM 125 N PHE A 11 23.165 -15.200 9.270 1.00 0.00 N ATOM 126 CA PHE A 11 24.173 -14.344 9.896 1.00 0.00 C ATOM 127 C PHE A 11 24.955 -13.585 8.830 1.00 0.00 C ATOM 128 O PHE A 11 25.067 -12.361 8.884 1.00 0.00 O ATOM 129 CB PHE A 11 25.131 -15.176 10.747 1.00 0.00 C ATOM 130 CG PHE A 11 25.344 -14.587 12.127 1.00 0.00 C ATOM 131 CD1 PHE A 11 25.891 -13.318 12.248 1.00 0.00 C ATOM 132 CD2 PHE A 11 24.999 -15.300 13.272 1.00 0.00 C ATOM 133 CE1 PHE A 11 26.093 -12.763 13.501 1.00 0.00 C ATOM 134 CE2 PHE A 11 25.202 -14.740 14.523 1.00 0.00 C ATOM 135 CZ PHE A 11 25.748 -13.473 14.637 1.00 0.00 C ATOM 0 H PHE A 11 23.173 -16.168 9.593 1.00 0.00 H new ATOM 0 HA PHE A 11 23.663 -13.629 10.541 1.00 0.00 H new ATOM 0 HB2 PHE A 11 24.739 -16.188 10.844 1.00 0.00 H new ATOM 0 HB3 PHE A 11 26.091 -15.253 10.237 1.00 0.00 H new ATOM 0 HD1 PHE A 11 26.160 -12.761 11.363 1.00 0.00 H new ATOM 0 HD2 PHE A 11 24.573 -16.289 13.185 1.00 0.00 H new ATOM 0 HE1 PHE A 11 26.520 -11.775 13.591 1.00 0.00 H new ATOM 0 HE2 PHE A 11 24.934 -15.293 15.411 1.00 0.00 H new ATOM 0 HZ PHE A 11 25.905 -13.039 15.613 1.00 0.00 H new ATOM 145 N ASN A 12 25.489 -14.319 7.859 1.00 0.00 N ATOM 146 CA ASN A 12 26.254 -13.711 6.777 1.00 0.00 C ATOM 147 C ASN A 12 25.347 -12.823 5.936 1.00 0.00 C ATOM 148 O ASN A 12 25.775 -11.792 5.418 1.00 0.00 O ATOM 149 CB ASN A 12 26.879 -14.797 5.904 1.00 0.00 C ATOM 150 CG ASN A 12 27.888 -14.184 4.942 1.00 0.00 C ATOM 151 OD1 ASN A 12 27.611 -13.173 4.297 1.00 0.00 O ATOM 152 ND2 ASN A 12 29.062 -14.797 4.845 1.00 0.00 N ATOM 0 H ASN A 12 25.406 -15.334 7.799 1.00 0.00 H new ATOM 0 HA ASN A 12 27.050 -13.101 7.204 1.00 0.00 H new ATOM 0 HB2 ASN A 12 27.370 -15.541 6.532 1.00 0.00 H new ATOM 0 HB3 ASN A 12 26.101 -15.316 5.344 1.00 0.00 H new ATOM 0 HD21 ASN A 12 29.778 -14.432 4.216 1.00 0.00 H new ATOM 0 HD22 ASN A 12 29.248 -15.633 5.399 1.00 0.00 H new ATOM 159 N SER A 13 24.087 -13.229 5.810 1.00 0.00 N ATOM 160 CA SER A 13 23.108 -12.468 5.034 1.00 0.00 C ATOM 161 C SER A 13 22.944 -11.073 5.623 1.00 0.00 C ATOM 162 O SER A 13 22.830 -10.087 4.894 1.00 0.00 O ATOM 163 CB SER A 13 21.751 -13.181 5.019 1.00 0.00 C ATOM 164 OG SER A 13 21.498 -13.739 3.739 1.00 0.00 O ATOM 0 H SER A 13 23.718 -14.080 6.234 1.00 0.00 H new ATOM 0 HA SER A 13 23.473 -12.390 4.010 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.738 -13.967 5.774 1.00 0.00 H new ATOM 0 HB3 SER A 13 20.960 -12.477 5.278 1.00 0.00 H new ATOM 0 HG SER A 13 20.629 -14.192 3.746 1.00 0.00 H new ATOM 170 N LEU A 14 22.929 -11.000 6.949 1.00 0.00 N ATOM 171 CA LEU A 14 22.776 -9.730 7.650 1.00 0.00 C ATOM 172 C LEU A 14 23.833 -8.733 7.187 1.00 0.00 C ATOM 173 O LEU A 14 23.565 -7.537 7.071 1.00 0.00 O ATOM 174 CB LEU A 14 22.902 -9.956 9.155 1.00 0.00 C ATOM 175 CG LEU A 14 22.603 -8.665 9.946 1.00 0.00 C ATOM 176 CD1 LEU A 14 21.092 -8.467 10.128 1.00 0.00 C ATOM 177 CD2 LEU A 14 23.291 -8.659 11.322 1.00 0.00 C ATOM 0 H LEU A 14 23.021 -11.809 7.563 1.00 0.00 H new ATOM 0 HA LEU A 14 21.791 -9.322 7.425 1.00 0.00 H new ATOM 0 HB2 LEU A 14 22.214 -10.742 9.465 1.00 0.00 H new ATOM 0 HB3 LEU A 14 23.908 -10.303 9.389 1.00 0.00 H new ATOM 0 HG LEU A 14 23.006 -7.840 9.359 1.00 0.00 H new ATOM 0 HD11 LEU A 14 20.910 -7.550 10.689 1.00 0.00 H new ATOM 0 HD12 LEU A 14 20.614 -8.396 9.151 1.00 0.00 H new ATOM 0 HD13 LEU A 14 20.677 -9.314 10.674 1.00 0.00 H new ATOM 0 HD21 LEU A 14 23.053 -7.732 11.844 1.00 0.00 H new ATOM 0 HD22 LEU A 14 22.938 -9.507 11.909 1.00 0.00 H new ATOM 0 HD23 LEU A 14 24.370 -8.734 11.189 1.00 0.00 H new ATOM 189 N GLN A 15 25.037 -9.233 6.928 1.00 0.00 N ATOM 190 CA GLN A 15 26.143 -8.389 6.480 1.00 0.00 C ATOM 191 C GLN A 15 25.844 -7.797 5.110 1.00 0.00 C ATOM 192 O GLN A 15 26.329 -6.720 4.767 1.00 0.00 O ATOM 193 CB GLN A 15 27.427 -9.210 6.418 1.00 0.00 C ATOM 194 CG GLN A 15 28.637 -8.330 6.111 1.00 0.00 C ATOM 195 CD GLN A 15 29.115 -7.628 7.376 1.00 0.00 C ATOM 196 OE1 GLN A 15 28.737 -8.000 8.486 1.00 0.00 O ATOM 197 NE2 GLN A 15 29.951 -6.609 7.207 1.00 0.00 N ATOM 0 H GLN A 15 25.274 -10.221 7.021 1.00 0.00 H new ATOM 0 HA GLN A 15 26.268 -7.573 7.192 1.00 0.00 H new ATOM 0 HB2 GLN A 15 27.579 -9.722 7.368 1.00 0.00 H new ATOM 0 HB3 GLN A 15 27.332 -9.980 5.652 1.00 0.00 H new ATOM 0 HG2 GLN A 15 29.442 -8.938 5.698 1.00 0.00 H new ATOM 0 HG3 GLN A 15 28.375 -7.591 5.354 1.00 0.00 H new ATOM 0 HE21 GLN A 15 30.238 -6.335 6.267 1.00 0.00 H new ATOM 0 HE22 GLN A 15 30.306 -6.101 8.017 1.00 0.00 H new ATOM 206 N ALA A 16 25.045 -8.512 4.327 1.00 0.00 N ATOM 207 CA ALA A 16 24.680 -8.065 2.985 1.00 0.00 C ATOM 208 C ALA A 16 23.753 -6.851 3.034 1.00 0.00 C ATOM 209 O ALA A 16 23.455 -6.252 2.001 1.00 0.00 O ATOM 210 CB ALA A 16 24.004 -9.201 2.224 1.00 0.00 C ATOM 0 H ALA A 16 24.636 -9.406 4.598 1.00 0.00 H new ATOM 0 HA ALA A 16 25.594 -7.772 2.469 1.00 0.00 H new ATOM 0 HB1 ALA A 16 23.735 -8.860 1.224 1.00 0.00 H new ATOM 0 HB2 ALA A 16 24.689 -10.046 2.147 1.00 0.00 H new ATOM 0 HB3 ALA A 16 23.104 -9.511 2.756 1.00 0.00 H new ATOM 216 N SER A 17 23.296 -6.488 4.230 1.00 0.00 N ATOM 217 CA SER A 17 22.404 -5.345 4.391 1.00 0.00 C ATOM 218 C SER A 17 23.196 -4.086 4.733 1.00 0.00 C ATOM 219 O SER A 17 22.734 -2.970 4.496 1.00 0.00 O ATOM 220 CB SER A 17 21.388 -5.631 5.491 1.00 0.00 C ATOM 221 OG SER A 17 20.082 -5.273 5.062 1.00 0.00 O ATOM 0 H SER A 17 23.529 -6.968 5.099 1.00 0.00 H new ATOM 0 HA SER A 17 21.881 -5.180 3.449 1.00 0.00 H new ATOM 0 HB2 SER A 17 21.415 -6.689 5.754 1.00 0.00 H new ATOM 0 HB3 SER A 17 21.649 -5.073 6.390 1.00 0.00 H new ATOM 0 HG SER A 17 19.439 -5.463 5.777 1.00 0.00 H new ATOM 227 N ALA A 18 24.387 -4.271 5.295 1.00 0.00 N ATOM 228 CA ALA A 18 25.238 -3.145 5.672 1.00 0.00 C ATOM 229 C ALA A 18 26.313 -2.909 4.621 1.00 0.00 C ATOM 230 O ALA A 18 27.461 -2.607 4.947 1.00 0.00 O ATOM 231 CB ALA A 18 25.890 -3.420 7.021 1.00 0.00 C ATOM 0 H ALA A 18 24.785 -5.188 5.499 1.00 0.00 H new ATOM 0 HA ALA A 18 24.618 -2.251 5.743 1.00 0.00 H new ATOM 0 HB1 ALA A 18 26.524 -2.577 7.297 1.00 0.00 H new ATOM 0 HB2 ALA A 18 25.117 -3.557 7.778 1.00 0.00 H new ATOM 0 HB3 ALA A 18 26.496 -4.323 6.955 1.00 0.00 H new ATOM 237 N THR A 19 25.934 -3.047 3.358 1.00 0.00 N ATOM 238 CA THR A 19 26.866 -2.846 2.251 1.00 0.00 C ATOM 239 C THR A 19 26.738 -1.433 1.693 1.00 0.00 C ATOM 240 O THR A 19 27.081 -1.179 0.538 1.00 0.00 O ATOM 241 CB THR A 19 26.592 -3.866 1.145 1.00 0.00 C ATOM 242 OG1 THR A 19 25.278 -3.685 0.639 1.00 0.00 O ATOM 243 CG2 THR A 19 26.760 -5.298 1.659 1.00 0.00 C ATOM 0 H THR A 19 24.988 -3.297 3.072 1.00 0.00 H new ATOM 0 HA THR A 19 27.881 -2.984 2.624 1.00 0.00 H new ATOM 0 HB THR A 19 27.316 -3.706 0.346 1.00 0.00 H new ATOM 0 HG1 THR A 19 25.108 -4.339 -0.070 1.00 0.00 H new ATOM 0 HG21 THR A 19 26.559 -6.001 0.850 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.780 -5.439 2.017 1.00 0.00 H new ATOM 0 HG23 THR A 19 26.061 -5.476 2.476 1.00 0.00 H new ATOM 251 N GLU A 20 26.243 -0.515 2.518 1.00 0.00 N ATOM 252 CA GLU A 20 26.068 0.873 2.106 1.00 0.00 C ATOM 253 C GLU A 20 27.210 1.744 2.615 1.00 0.00 C ATOM 254 O GLU A 20 27.418 2.858 2.134 1.00 0.00 O ATOM 255 CB GLU A 20 24.736 1.396 2.641 1.00 0.00 C ATOM 256 CG GLU A 20 24.103 2.427 1.707 1.00 0.00 C ATOM 257 CD GLU A 20 22.982 3.164 2.427 1.00 0.00 C ATOM 258 OE1 GLU A 20 21.996 2.507 2.825 1.00 0.00 O ATOM 259 OE2 GLU A 20 23.090 4.398 2.592 1.00 0.00 O ATOM 0 H GLU A 20 25.956 -0.708 3.477 1.00 0.00 H new ATOM 0 HA GLU A 20 26.071 0.916 1.017 1.00 0.00 H new ATOM 0 HB2 GLU A 20 24.048 0.561 2.777 1.00 0.00 H new ATOM 0 HB3 GLU A 20 24.891 1.844 3.622 1.00 0.00 H new ATOM 0 HG2 GLU A 20 24.858 3.137 1.370 1.00 0.00 H new ATOM 0 HG3 GLU A 20 23.712 1.932 0.818 1.00 0.00 H new ATOM 266 N TYR A 21 27.939 1.234 3.594 1.00 0.00 N ATOM 267 CA TYR A 21 29.060 1.962 4.181 1.00 0.00 C ATOM 268 C TYR A 21 30.389 1.447 3.639 1.00 0.00 C ATOM 269 O TYR A 21 31.404 2.138 3.714 1.00 0.00 O ATOM 270 CB TYR A 21 29.035 1.816 5.699 1.00 0.00 C ATOM 271 CG TYR A 21 28.198 2.878 6.378 1.00 0.00 C ATOM 272 CD1 TYR A 21 28.744 4.122 6.658 1.00 0.00 C ATOM 273 CD2 TYR A 21 26.882 2.611 6.725 1.00 0.00 C ATOM 274 CE1 TYR A 21 27.978 5.091 7.281 1.00 0.00 C ATOM 275 CE2 TYR A 21 26.119 3.585 7.349 1.00 0.00 C ATOM 276 CZ TYR A 21 26.670 4.818 7.623 1.00 0.00 C ATOM 277 OH TYR A 21 25.910 5.784 8.242 1.00 0.00 O ATOM 0 H TYR A 21 27.776 0.314 4.003 1.00 0.00 H new ATOM 0 HA TYR A 21 28.962 3.014 3.913 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.645 0.832 5.958 1.00 0.00 H new ATOM 0 HB3 TYR A 21 30.055 1.865 6.081 1.00 0.00 H new ATOM 0 HD1 TYR A 21 29.768 4.334 6.389 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.452 1.644 6.509 1.00 0.00 H new ATOM 0 HE1 TYR A 21 28.403 6.059 7.499 1.00 0.00 H new ATOM 0 HE2 TYR A 21 25.094 3.378 7.620 1.00 0.00 H new ATOM 0 HH TYR A 21 25.012 5.433 8.414 1.00 0.00 H new ATOM 287 N ILE A 22 30.387 0.230 3.103 1.00 0.00 N ATOM 288 CA ILE A 22 31.606 -0.362 2.563 1.00 0.00 C ATOM 289 C ILE A 22 31.882 0.169 1.157 1.00 0.00 C ATOM 290 O ILE A 22 32.998 0.583 0.859 1.00 0.00 O ATOM 291 CB ILE A 22 31.495 -1.908 2.555 1.00 0.00 C ATOM 292 CG1 ILE A 22 31.538 -2.474 4.000 1.00 0.00 C ATOM 293 CG2 ILE A 22 32.594 -2.551 1.681 1.00 0.00 C ATOM 294 CD1 ILE A 22 32.962 -2.559 4.567 1.00 0.00 C ATOM 0 H ILE A 22 29.560 -0.362 3.031 1.00 0.00 H new ATOM 0 HA ILE A 22 32.443 -0.081 3.202 1.00 0.00 H new ATOM 0 HB ILE A 22 30.531 -2.165 2.115 1.00 0.00 H new ATOM 0 HG12 ILE A 22 30.931 -1.844 4.650 1.00 0.00 H new ATOM 0 HG13 ILE A 22 31.089 -3.467 4.009 1.00 0.00 H new ATOM 0 HG21 ILE A 22 32.485 -3.635 1.699 1.00 0.00 H new ATOM 0 HG22 ILE A 22 32.499 -2.194 0.656 1.00 0.00 H new ATOM 0 HG23 ILE A 22 33.575 -2.278 2.071 1.00 0.00 H new ATOM 0 HD11 ILE A 22 32.927 -2.962 5.579 1.00 0.00 H new ATOM 0 HD12 ILE A 22 33.566 -3.212 3.937 1.00 0.00 H new ATOM 0 HD13 ILE A 22 33.405 -1.563 4.588 1.00 0.00 H new ATOM 306 N GLY A 23 30.869 0.150 0.297 1.00 0.00 N ATOM 307 CA GLY A 23 31.010 0.607 -1.084 1.00 0.00 C ATOM 308 C GLY A 23 31.919 1.829 -1.222 1.00 0.00 C ATOM 309 O GLY A 23 32.537 2.028 -2.267 1.00 0.00 O ATOM 0 H GLY A 23 29.933 -0.180 0.534 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.410 -0.206 -1.690 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.025 0.848 -1.483 1.00 0.00 H new ATOM 313 N TYR A 24 31.987 2.657 -0.184 1.00 0.00 N ATOM 314 CA TYR A 24 32.812 3.863 -0.231 1.00 0.00 C ATOM 315 C TYR A 24 34.061 3.719 0.632 1.00 0.00 C ATOM 316 O TYR A 24 35.125 4.230 0.282 1.00 0.00 O ATOM 317 CB TYR A 24 31.989 5.062 0.231 1.00 0.00 C ATOM 318 CG TYR A 24 30.560 4.998 -0.263 1.00 0.00 C ATOM 319 CD1 TYR A 24 30.313 4.988 -1.626 1.00 0.00 C ATOM 320 CD2 TYR A 24 29.495 4.937 0.629 1.00 0.00 C ATOM 321 CE1 TYR A 24 29.013 4.920 -2.097 1.00 0.00 C ATOM 322 CE2 TYR A 24 28.198 4.868 0.153 1.00 0.00 C ATOM 323 CZ TYR A 24 27.963 4.861 -1.207 1.00 0.00 C ATOM 324 OH TYR A 24 26.672 4.793 -1.676 1.00 0.00 O ATOM 0 H TYR A 24 31.486 2.518 0.694 1.00 0.00 H new ATOM 0 HA TYR A 24 33.137 4.016 -1.260 1.00 0.00 H new ATOM 0 HB2 TYR A 24 31.994 5.106 1.320 1.00 0.00 H new ATOM 0 HB3 TYR A 24 32.455 5.980 -0.127 1.00 0.00 H new ATOM 0 HD1 TYR A 24 31.137 5.033 -2.323 1.00 0.00 H new ATOM 0 HD2 TYR A 24 29.680 4.943 1.693 1.00 0.00 H new ATOM 0 HE1 TYR A 24 28.822 4.913 -3.160 1.00 0.00 H new ATOM 0 HE2 TYR A 24 27.370 4.820 0.845 1.00 0.00 H new ATOM 0 HH TYR A 24 26.051 4.756 -0.919 1.00 0.00 H new ATOM 334 N ALA A 25 33.931 3.029 1.757 1.00 0.00 N ATOM 335 CA ALA A 25 35.059 2.831 2.662 1.00 0.00 C ATOM 336 C ALA A 25 35.960 1.695 2.178 1.00 0.00 C ATOM 337 O ALA A 25 37.076 1.530 2.671 1.00 0.00 O ATOM 338 CB ALA A 25 34.548 2.523 4.066 1.00 0.00 C ATOM 0 H ALA A 25 33.060 2.598 2.066 1.00 0.00 H new ATOM 0 HA ALA A 25 35.647 3.749 2.680 1.00 0.00 H new ATOM 0 HB1 ALA A 25 35.394 2.376 4.737 1.00 0.00 H new ATOM 0 HB2 ALA A 25 33.942 3.355 4.423 1.00 0.00 H new ATOM 0 HB3 ALA A 25 33.942 1.617 4.042 1.00 0.00 H new ATOM 344 N TRP A 26 35.476 0.911 1.216 1.00 0.00 N ATOM 345 CA TRP A 26 36.237 -0.205 0.678 1.00 0.00 C ATOM 346 C TRP A 26 37.068 0.238 -0.520 1.00 0.00 C ATOM 347 O TRP A 26 38.298 0.185 -0.486 1.00 0.00 O ATOM 348 CB TRP A 26 35.268 -1.333 0.332 1.00 0.00 C ATOM 349 CG TRP A 26 35.570 -2.034 -0.934 1.00 0.00 C ATOM 350 CD1 TRP A 26 34.869 -1.923 -2.079 1.00 0.00 C ATOM 351 CD2 TRP A 26 36.665 -2.927 -1.201 1.00 0.00 C ATOM 352 NE1 TRP A 26 35.419 -2.733 -2.998 1.00 0.00 N ATOM 353 CE2 TRP A 26 36.523 -3.357 -2.515 1.00 0.00 C ATOM 354 CE3 TRP A 26 37.732 -3.414 -0.455 1.00 0.00 C ATOM 355 CZ2 TRP A 26 37.405 -4.250 -3.103 1.00 0.00 C ATOM 356 CZ3 TRP A 26 38.628 -4.305 -1.029 1.00 0.00 C ATOM 357 CH2 TRP A 26 38.464 -4.723 -2.343 1.00 0.00 C ATOM 0 H TRP A 26 34.555 1.033 0.794 1.00 0.00 H new ATOM 0 HA TRP A 26 36.945 -0.574 1.420 1.00 0.00 H new ATOM 0 HB2 TRP A 26 35.271 -2.060 1.145 1.00 0.00 H new ATOM 0 HB3 TRP A 26 34.259 -0.924 0.274 1.00 0.00 H new ATOM 0 HD1 TRP A 26 34.008 -1.289 -2.232 1.00 0.00 H new ATOM 0 HE1 TRP A 26 35.053 -2.863 -3.941 1.00 0.00 H new ATOM 0 HE3 TRP A 26 37.864 -3.099 0.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 37.271 -4.569 -4.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 39.460 -4.676 -0.449 1.00 0.00 H new ATOM 0 HH2 TRP A 26 39.166 -5.421 -2.776 1.00 0.00 H new ATOM 368 N ALA A 27 36.395 0.652 -1.583 1.00 0.00 N ATOM 369 CA ALA A 27 37.080 1.079 -2.793 1.00 0.00 C ATOM 370 C ALA A 27 38.200 2.063 -2.464 1.00 0.00 C ATOM 371 O ALA A 27 39.329 1.911 -2.930 1.00 0.00 O ATOM 372 CB ALA A 27 36.083 1.718 -3.757 1.00 0.00 C ATOM 0 H ALA A 27 35.377 0.701 -1.632 1.00 0.00 H new ATOM 0 HA ALA A 27 37.524 0.203 -3.266 1.00 0.00 H new ATOM 0 HB1 ALA A 27 36.603 2.035 -4.661 1.00 0.00 H new ATOM 0 HB2 ALA A 27 35.313 0.992 -4.018 1.00 0.00 H new ATOM 0 HB3 ALA A 27 35.621 2.583 -3.282 1.00 0.00 H new ATOM 378 N MET A 28 37.881 3.071 -1.659 1.00 0.00 N ATOM 379 CA MET A 28 38.861 4.079 -1.269 1.00 0.00 C ATOM 380 C MET A 28 40.052 3.414 -0.587 1.00 0.00 C ATOM 381 O MET A 28 41.204 3.753 -0.859 1.00 0.00 O ATOM 382 CB MET A 28 38.222 5.103 -0.315 1.00 0.00 C ATOM 383 CG MET A 28 38.104 6.504 -0.939 1.00 0.00 C ATOM 384 SD MET A 28 37.498 6.476 -2.637 1.00 0.00 S ATOM 385 CE MET A 28 38.000 8.110 -3.202 1.00 0.00 C ATOM 0 H MET A 28 36.951 3.212 -1.264 1.00 0.00 H new ATOM 0 HA MET A 28 39.204 4.596 -2.165 1.00 0.00 H new ATOM 0 HB2 MET A 28 37.231 4.754 -0.026 1.00 0.00 H new ATOM 0 HB3 MET A 28 38.817 5.165 0.596 1.00 0.00 H new ATOM 0 HG2 MET A 28 37.433 7.110 -0.331 1.00 0.00 H new ATOM 0 HG3 MET A 28 39.080 6.988 -0.916 1.00 0.00 H new ATOM 0 HE1 MET A 28 37.695 8.246 -4.240 1.00 0.00 H new ATOM 0 HE2 MET A 28 37.526 8.871 -2.582 1.00 0.00 H new ATOM 0 HE3 MET A 28 39.083 8.204 -3.127 1.00 0.00 H new ATOM 395 N VAL A 29 39.767 2.466 0.300 1.00 0.00 N ATOM 396 CA VAL A 29 40.813 1.750 1.026 1.00 0.00 C ATOM 397 C VAL A 29 41.803 1.126 0.038 1.00 0.00 C ATOM 398 O VAL A 29 43.015 1.303 0.165 1.00 0.00 O ATOM 399 CB VAL A 29 40.159 0.701 1.957 1.00 0.00 C ATOM 400 CG1 VAL A 29 40.712 -0.718 1.761 1.00 0.00 C ATOM 401 CG2 VAL A 29 40.324 1.126 3.413 1.00 0.00 C ATOM 0 H VAL A 29 38.818 2.174 0.535 1.00 0.00 H new ATOM 0 HA VAL A 29 41.382 2.438 1.651 1.00 0.00 H new ATOM 0 HB VAL A 29 39.103 0.663 1.690 1.00 0.00 H new ATOM 0 HG11 VAL A 29 40.210 -1.402 2.445 1.00 0.00 H new ATOM 0 HG12 VAL A 29 40.537 -1.038 0.734 1.00 0.00 H new ATOM 0 HG13 VAL A 29 41.783 -0.723 1.965 1.00 0.00 H new ATOM 0 HG21 VAL A 29 39.862 0.384 4.063 1.00 0.00 H new ATOM 0 HG22 VAL A 29 41.385 1.206 3.651 1.00 0.00 H new ATOM 0 HG23 VAL A 29 39.844 2.092 3.567 1.00 0.00 H new ATOM 411 N VAL A 30 41.278 0.393 -0.938 1.00 0.00 N ATOM 412 CA VAL A 30 42.102 -0.259 -1.939 1.00 0.00 C ATOM 413 C VAL A 30 43.098 0.723 -2.546 1.00 0.00 C ATOM 414 O VAL A 30 44.207 0.343 -2.923 1.00 0.00 O ATOM 415 CB VAL A 30 41.204 -0.834 -3.025 1.00 0.00 C ATOM 416 CG1 VAL A 30 42.040 -1.521 -4.089 1.00 0.00 C ATOM 417 CG2 VAL A 30 40.195 -1.809 -2.423 1.00 0.00 C ATOM 0 H VAL A 30 40.277 0.237 -1.054 1.00 0.00 H new ATOM 0 HA VAL A 30 42.668 -1.061 -1.466 1.00 0.00 H new ATOM 0 HB VAL A 30 40.654 -0.016 -3.491 1.00 0.00 H new ATOM 0 HG11 VAL A 30 41.385 -1.928 -4.860 1.00 0.00 H new ATOM 0 HG12 VAL A 30 42.723 -0.799 -4.537 1.00 0.00 H new ATOM 0 HG13 VAL A 30 42.613 -2.330 -3.636 1.00 0.00 H new ATOM 0 HG21 VAL A 30 39.561 -2.211 -3.213 1.00 0.00 H new ATOM 0 HG22 VAL A 30 40.726 -2.626 -1.933 1.00 0.00 H new ATOM 0 HG23 VAL A 30 39.577 -1.288 -1.692 1.00 0.00 H new ATOM 427 N VAL A 31 42.695 1.987 -2.639 1.00 0.00 N ATOM 428 CA VAL A 31 43.546 3.024 -3.200 1.00 0.00 C ATOM 429 C VAL A 31 44.542 3.533 -2.162 1.00 0.00 C ATOM 430 O VAL A 31 45.537 4.170 -2.507 1.00 0.00 O ATOM 431 CB VAL A 31 42.671 4.168 -3.702 1.00 0.00 C ATOM 432 CG1 VAL A 31 43.526 5.323 -4.197 1.00 0.00 C ATOM 433 CG2 VAL A 31 41.741 3.680 -4.810 1.00 0.00 C ATOM 0 H VAL A 31 41.780 2.316 -2.331 1.00 0.00 H new ATOM 0 HA VAL A 31 44.116 2.607 -4.030 1.00 0.00 H new ATOM 0 HB VAL A 31 42.064 4.525 -2.870 1.00 0.00 H new ATOM 0 HG11 VAL A 31 42.881 6.128 -4.550 1.00 0.00 H new ATOM 0 HG12 VAL A 31 44.150 5.689 -3.382 1.00 0.00 H new ATOM 0 HG13 VAL A 31 44.161 4.981 -5.014 1.00 0.00 H new ATOM 0 HG21 VAL A 31 41.123 4.508 -5.158 1.00 0.00 H new ATOM 0 HG22 VAL A 31 42.334 3.296 -5.640 1.00 0.00 H new ATOM 0 HG23 VAL A 31 41.101 2.887 -4.424 1.00 0.00 H new ATOM 443 N ILE A 32 44.267 3.261 -0.895 1.00 0.00 N ATOM 444 CA ILE A 32 45.140 3.702 0.191 1.00 0.00 C ATOM 445 C ILE A 32 46.035 2.566 0.671 1.00 0.00 C ATOM 446 O ILE A 32 47.233 2.756 0.879 1.00 0.00 O ATOM 447 CB ILE A 32 44.300 4.221 1.353 1.00 0.00 C ATOM 448 CG1 ILE A 32 43.399 5.364 0.892 1.00 0.00 C ATOM 449 CG2 ILE A 32 45.195 4.680 2.501 1.00 0.00 C ATOM 450 CD1 ILE A 32 42.592 5.934 2.054 1.00 0.00 C ATOM 0 H ILE A 32 43.447 2.737 -0.590 1.00 0.00 H new ATOM 0 HA ILE A 32 45.775 4.503 -0.187 1.00 0.00 H new ATOM 0 HB ILE A 32 43.671 3.406 1.711 1.00 0.00 H new ATOM 0 HG12 ILE A 32 44.006 6.152 0.447 1.00 0.00 H new ATOM 0 HG13 ILE A 32 42.722 5.006 0.116 1.00 0.00 H new ATOM 0 HG21 ILE A 32 44.577 5.047 3.320 1.00 0.00 H new ATOM 0 HG22 ILE A 32 45.799 3.842 2.849 1.00 0.00 H new ATOM 0 HG23 ILE A 32 45.850 5.480 2.155 1.00 0.00 H new ATOM 0 HD11 ILE A 32 41.960 6.746 1.694 1.00 0.00 H new ATOM 0 HD12 ILE A 32 41.967 5.150 2.482 1.00 0.00 H new ATOM 0 HD13 ILE A 32 43.271 6.314 2.817 1.00 0.00 H new ATOM 462 N VAL A 33 45.447 1.390 0.866 1.00 0.00 N ATOM 463 CA VAL A 33 46.183 0.236 1.341 1.00 0.00 C ATOM 464 C VAL A 33 47.094 -0.321 0.241 1.00 0.00 C ATOM 465 O VAL A 33 48.318 -0.248 0.348 1.00 0.00 O ATOM 466 CB VAL A 33 45.175 -0.810 1.832 1.00 0.00 C ATOM 467 CG1 VAL A 33 45.793 -2.199 1.914 1.00 0.00 C ATOM 468 CG2 VAL A 33 44.614 -0.402 3.192 1.00 0.00 C ATOM 0 H VAL A 33 44.456 1.216 0.699 1.00 0.00 H new ATOM 0 HA VAL A 33 46.834 0.520 2.168 1.00 0.00 H new ATOM 0 HB VAL A 33 44.364 -0.853 1.105 1.00 0.00 H new ATOM 0 HG11 VAL A 33 45.045 -2.910 2.266 1.00 0.00 H new ATOM 0 HG12 VAL A 33 46.144 -2.500 0.927 1.00 0.00 H new ATOM 0 HG13 VAL A 33 46.633 -2.183 2.608 1.00 0.00 H new ATOM 0 HG21 VAL A 33 43.899 -1.152 3.531 1.00 0.00 H new ATOM 0 HG22 VAL A 33 45.428 -0.325 3.913 1.00 0.00 H new ATOM 0 HG23 VAL A 33 44.114 0.562 3.105 1.00 0.00 H new ATOM 478 N GLY A 34 46.500 -0.882 -0.807 1.00 0.00 N ATOM 479 CA GLY A 34 47.274 -1.453 -1.907 1.00 0.00 C ATOM 480 C GLY A 34 48.253 -0.437 -2.476 1.00 0.00 C ATOM 481 O GLY A 34 49.292 -0.802 -3.024 1.00 0.00 O ATOM 0 H GLY A 34 45.489 -0.954 -0.919 1.00 0.00 H new ATOM 0 HA2 GLY A 34 47.819 -2.329 -1.556 1.00 0.00 H new ATOM 0 HA3 GLY A 34 46.599 -1.791 -2.693 1.00 0.00 H new ATOM 485 N ALA A 35 47.918 0.842 -2.344 1.00 0.00 N ATOM 486 CA ALA A 35 48.774 1.910 -2.850 1.00 0.00 C ATOM 487 C ALA A 35 50.015 2.064 -1.980 1.00 0.00 C ATOM 488 O ALA A 35 51.031 2.594 -2.428 1.00 0.00 O ATOM 489 CB ALA A 35 48.003 3.225 -2.889 1.00 0.00 C ATOM 0 H ALA A 35 47.062 1.164 -1.892 1.00 0.00 H new ATOM 0 HA ALA A 35 49.088 1.648 -3.860 1.00 0.00 H new ATOM 0 HB1 ALA A 35 48.651 4.015 -3.268 1.00 0.00 H new ATOM 0 HB2 ALA A 35 47.138 3.120 -3.543 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.669 3.481 -1.884 1.00 0.00 H new ATOM 495 N THR A 36 49.934 1.601 -0.736 1.00 0.00 N ATOM 496 CA THR A 36 51.061 1.698 0.185 1.00 0.00 C ATOM 497 C THR A 36 52.034 0.542 -0.050 1.00 0.00 C ATOM 498 O THR A 36 53.234 0.750 -0.225 1.00 0.00 O ATOM 499 CB THR A 36 50.546 1.737 1.643 1.00 0.00 C ATOM 500 OG1 THR A 36 51.311 2.667 2.392 1.00 0.00 O ATOM 501 CG2 THR A 36 50.583 0.367 2.336 1.00 0.00 C ATOM 0 H THR A 36 49.104 1.157 -0.344 1.00 0.00 H new ATOM 0 HA THR A 36 51.606 2.624 0.002 1.00 0.00 H new ATOM 0 HB THR A 36 49.500 2.042 1.600 1.00 0.00 H new ATOM 0 HG1 THR A 36 50.983 2.692 3.315 1.00 0.00 H new ATOM 0 HG21 THR A 36 50.209 0.465 3.355 1.00 0.00 H new ATOM 0 HG22 THR A 36 49.958 -0.336 1.786 1.00 0.00 H new ATOM 0 HG23 THR A 36 51.609 -0.001 2.360 1.00 0.00 H new ATOM 509 N ILE A 37 51.498 -0.673 -0.048 1.00 0.00 N ATOM 510 CA ILE A 37 52.299 -1.873 -0.252 1.00 0.00 C ATOM 511 C ILE A 37 53.154 -1.735 -1.508 1.00 0.00 C ATOM 512 O ILE A 37 54.274 -2.241 -1.567 1.00 0.00 O ATOM 513 CB ILE A 37 51.381 -3.096 -0.362 1.00 0.00 C ATOM 514 CG1 ILE A 37 50.583 -3.280 0.941 1.00 0.00 C ATOM 515 CG2 ILE A 37 52.190 -4.355 -0.696 1.00 0.00 C ATOM 516 CD1 ILE A 37 50.000 -4.689 1.083 1.00 0.00 C ATOM 0 H ILE A 37 50.504 -0.853 0.094 1.00 0.00 H new ATOM 0 HA ILE A 37 52.964 -2.004 0.602 1.00 0.00 H new ATOM 0 HB ILE A 37 50.675 -2.930 -1.176 1.00 0.00 H new ATOM 0 HG12 ILE A 37 51.232 -3.072 1.792 1.00 0.00 H new ATOM 0 HG13 ILE A 37 49.773 -2.551 0.972 1.00 0.00 H new ATOM 0 HG21 ILE A 37 51.518 -5.210 -0.769 1.00 0.00 H new ATOM 0 HG22 ILE A 37 52.705 -4.215 -1.647 1.00 0.00 H new ATOM 0 HG23 ILE A 37 52.923 -4.536 0.090 1.00 0.00 H new ATOM 0 HD11 ILE A 37 49.448 -4.761 2.020 1.00 0.00 H new ATOM 0 HD12 ILE A 37 49.328 -4.890 0.249 1.00 0.00 H new ATOM 0 HD13 ILE A 37 50.809 -5.419 1.081 1.00 0.00 H new ATOM 528 N GLY A 38 52.618 -1.051 -2.512 1.00 0.00 N ATOM 529 CA GLY A 38 53.330 -0.851 -3.769 1.00 0.00 C ATOM 530 C GLY A 38 54.593 -0.037 -3.561 1.00 0.00 C ATOM 531 O GLY A 38 55.683 -0.448 -3.961 1.00 0.00 O ATOM 0 H GLY A 38 51.692 -0.625 -2.480 1.00 0.00 H new ATOM 0 HA2 GLY A 38 53.585 -1.818 -4.203 1.00 0.00 H new ATOM 0 HA3 GLY A 38 52.680 -0.343 -4.481 1.00 0.00 H new ATOM 535 N ILE A 39 54.438 1.125 -2.949 1.00 0.00 N ATOM 536 CA ILE A 39 55.563 2.011 -2.702 1.00 0.00 C ATOM 537 C ILE A 39 56.420 1.497 -1.549 1.00 0.00 C ATOM 538 O ILE A 39 57.643 1.636 -1.571 1.00 0.00 O ATOM 539 CB ILE A 39 55.051 3.413 -2.405 1.00 0.00 C ATOM 540 CG1 ILE A 39 54.091 3.868 -3.505 1.00 0.00 C ATOM 541 CG2 ILE A 39 56.214 4.382 -2.278 1.00 0.00 C ATOM 542 CD1 ILE A 39 52.840 4.516 -2.919 1.00 0.00 C ATOM 0 H ILE A 39 53.542 1.477 -2.613 1.00 0.00 H new ATOM 0 HA ILE A 39 56.190 2.040 -3.593 1.00 0.00 H new ATOM 0 HB ILE A 39 54.511 3.397 -1.458 1.00 0.00 H new ATOM 0 HG12 ILE A 39 54.596 4.577 -4.161 1.00 0.00 H new ATOM 0 HG13 ILE A 39 53.807 3.013 -4.118 1.00 0.00 H new ATOM 0 HG21 ILE A 39 55.834 5.381 -2.066 1.00 0.00 H new ATOM 0 HG22 ILE A 39 56.867 4.062 -1.466 1.00 0.00 H new ATOM 0 HG23 ILE A 39 56.777 4.399 -3.211 1.00 0.00 H new ATOM 0 HD11 ILE A 39 52.179 4.828 -3.728 1.00 0.00 H new ATOM 0 HD12 ILE A 39 52.322 3.798 -2.283 1.00 0.00 H new ATOM 0 HD13 ILE A 39 53.124 5.386 -2.327 1.00 0.00 H new ATOM 554 N LYS A 40 55.784 0.900 -0.544 1.00 0.00 N ATOM 555 CA LYS A 40 56.516 0.368 0.604 1.00 0.00 C ATOM 556 C LYS A 40 57.432 -0.760 0.156 1.00 0.00 C ATOM 557 O LYS A 40 58.589 -0.838 0.570 1.00 0.00 O ATOM 558 CB LYS A 40 55.549 -0.141 1.672 1.00 0.00 C ATOM 559 CG LYS A 40 55.739 0.583 3.009 1.00 0.00 C ATOM 560 CD LYS A 40 54.817 1.803 3.144 1.00 0.00 C ATOM 561 CE LYS A 40 55.023 2.847 2.038 1.00 0.00 C ATOM 562 NZ LYS A 40 53.829 3.731 1.912 1.00 0.00 N ATOM 0 H LYS A 40 54.773 0.773 -0.500 1.00 0.00 H new ATOM 0 HA LYS A 40 57.115 1.170 1.034 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.524 -0.004 1.328 1.00 0.00 H new ATOM 0 HB3 LYS A 40 55.697 -1.211 1.815 1.00 0.00 H new ATOM 0 HG2 LYS A 40 55.543 -0.111 3.827 1.00 0.00 H new ATOM 0 HG3 LYS A 40 56.777 0.902 3.103 1.00 0.00 H new ATOM 0 HD2 LYS A 40 53.780 1.469 3.129 1.00 0.00 H new ATOM 0 HD3 LYS A 40 54.987 2.272 4.113 1.00 0.00 H new ATOM 0 HE2 LYS A 40 55.904 3.449 2.260 1.00 0.00 H new ATOM 0 HE3 LYS A 40 55.211 2.345 1.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 53.786 4.122 0.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 52.967 3.180 2.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 53.899 4.509 2.598 1.00 0.00 H new ATOM 576 N LEU A 41 56.908 -1.629 -0.700 1.00 0.00 N ATOM 577 CA LEU A 41 57.675 -2.755 -1.218 1.00 0.00 C ATOM 578 C LEU A 41 58.997 -2.270 -1.802 1.00 0.00 C ATOM 579 O LEU A 41 59.965 -3.026 -1.884 1.00 0.00 O ATOM 580 CB LEU A 41 56.863 -3.476 -2.291 1.00 0.00 C ATOM 581 CG LEU A 41 55.976 -4.567 -1.682 1.00 0.00 C ATOM 582 CD1 LEU A 41 55.173 -5.267 -2.773 1.00 0.00 C ATOM 583 CD2 LEU A 41 56.804 -5.586 -0.892 1.00 0.00 C ATOM 0 H LEU A 41 55.952 -1.575 -1.051 1.00 0.00 H new ATOM 0 HA LEU A 41 57.888 -3.446 -0.402 1.00 0.00 H new ATOM 0 HB2 LEU A 41 56.242 -2.756 -2.825 1.00 0.00 H new ATOM 0 HB3 LEU A 41 57.538 -3.920 -3.023 1.00 0.00 H new ATOM 0 HG LEU A 41 55.287 -4.088 -0.987 1.00 0.00 H new ATOM 0 HD11 LEU A 41 54.548 -6.039 -2.326 1.00 0.00 H new ATOM 0 HD12 LEU A 41 54.542 -4.540 -3.284 1.00 0.00 H new ATOM 0 HD13 LEU A 41 55.855 -5.723 -3.491 1.00 0.00 H new ATOM 0 HD21 LEU A 41 56.144 -6.346 -0.474 1.00 0.00 H new ATOM 0 HD22 LEU A 41 57.527 -6.060 -1.556 1.00 0.00 H new ATOM 0 HD23 LEU A 41 57.331 -5.079 -0.084 1.00 0.00 H new ATOM 595 N PHE A 42 59.032 -1.005 -2.208 1.00 0.00 N ATOM 596 CA PHE A 42 60.235 -0.417 -2.787 1.00 0.00 C ATOM 597 C PHE A 42 61.184 0.056 -1.690 1.00 0.00 C ATOM 598 O PHE A 42 62.359 -0.307 -1.679 1.00 0.00 O ATOM 599 CB PHE A 42 59.854 0.752 -3.692 1.00 0.00 C ATOM 600 CG PHE A 42 61.014 1.265 -4.509 1.00 0.00 C ATOM 601 CD1 PHE A 42 61.835 2.260 -4.003 1.00 0.00 C ATOM 602 CD2 PHE A 42 61.259 0.742 -5.768 1.00 0.00 C ATOM 603 CE1 PHE A 42 62.898 2.731 -4.756 1.00 0.00 C ATOM 604 CE2 PHE A 42 62.322 1.212 -6.519 1.00 0.00 C ATOM 605 CZ PHE A 42 63.142 2.207 -6.014 1.00 0.00 C ATOM 0 H PHE A 42 58.239 -0.366 -2.147 1.00 0.00 H new ATOM 0 HA PHE A 42 60.746 -1.177 -3.378 1.00 0.00 H new ATOM 0 HB2 PHE A 42 59.054 0.440 -4.363 1.00 0.00 H new ATOM 0 HB3 PHE A 42 59.459 1.564 -3.081 1.00 0.00 H new ATOM 0 HD1 PHE A 42 61.646 2.668 -3.021 1.00 0.00 H new ATOM 0 HD2 PHE A 42 60.620 -0.033 -6.164 1.00 0.00 H new ATOM 0 HE1 PHE A 42 63.537 3.507 -4.362 1.00 0.00 H new ATOM 0 HE2 PHE A 42 62.512 0.802 -7.500 1.00 0.00 H new ATOM 0 HZ PHE A 42 63.971 2.574 -6.601 1.00 0.00 H new ATOM 615 N LYS A 43 60.672 0.869 -0.770 1.00 0.00 N ATOM 616 CA LYS A 43 61.488 1.389 0.326 1.00 0.00 C ATOM 617 C LYS A 43 62.133 0.248 1.104 1.00 0.00 C ATOM 618 O LYS A 43 63.178 0.422 1.730 1.00 0.00 O ATOM 619 CB LYS A 43 60.635 2.230 1.268 1.00 0.00 C ATOM 620 CG LYS A 43 60.073 3.469 0.555 1.00 0.00 C ATOM 621 CD LYS A 43 61.076 4.640 0.487 1.00 0.00 C ATOM 622 CE LYS A 43 61.388 5.043 -0.959 1.00 0.00 C ATOM 623 NZ LYS A 43 60.197 4.889 -1.844 1.00 0.00 N ATOM 0 H LYS A 43 59.701 1.181 -0.760 1.00 0.00 H new ATOM 0 HA LYS A 43 62.273 2.013 -0.102 1.00 0.00 H new ATOM 0 HB2 LYS A 43 59.814 1.627 1.655 1.00 0.00 H new ATOM 0 HB3 LYS A 43 61.233 2.541 2.124 1.00 0.00 H new ATOM 0 HG2 LYS A 43 59.776 3.194 -0.457 1.00 0.00 H new ATOM 0 HG3 LYS A 43 59.172 3.800 1.072 1.00 0.00 H new ATOM 0 HD2 LYS A 43 60.670 5.498 1.023 1.00 0.00 H new ATOM 0 HD3 LYS A 43 61.999 4.357 0.992 1.00 0.00 H new ATOM 0 HE2 LYS A 43 61.728 6.078 -0.983 1.00 0.00 H new ATOM 0 HE3 LYS A 43 62.206 4.430 -1.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 60.259 5.566 -2.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 60.169 3.921 -2.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 59.332 5.072 -1.297 1.00 0.00 H new ATOM 637 N LYS A 44 61.494 -0.917 1.069 1.00 0.00 N ATOM 638 CA LYS A 44 61.989 -2.090 1.782 1.00 0.00 C ATOM 639 C LYS A 44 63.399 -2.459 1.306 1.00 0.00 C ATOM 640 O LYS A 44 64.377 -2.222 2.011 1.00 0.00 O ATOM 641 CB LYS A 44 61.001 -3.253 1.589 1.00 0.00 C ATOM 642 CG LYS A 44 61.646 -4.637 1.783 1.00 0.00 C ATOM 643 CD LYS A 44 62.503 -4.727 3.090 1.00 0.00 C ATOM 644 CE LYS A 44 61.987 -3.825 4.222 1.00 0.00 C ATOM 645 NZ LYS A 44 61.964 -4.556 5.522 1.00 0.00 N ATOM 0 H LYS A 44 60.629 -1.074 0.552 1.00 0.00 H new ATOM 0 HA LYS A 44 62.060 -1.868 2.847 1.00 0.00 H new ATOM 0 HB2 LYS A 44 60.177 -3.142 2.294 1.00 0.00 H new ATOM 0 HB3 LYS A 44 60.574 -3.196 0.588 1.00 0.00 H new ATOM 0 HG2 LYS A 44 60.865 -5.396 1.813 1.00 0.00 H new ATOM 0 HG3 LYS A 44 62.277 -4.863 0.923 1.00 0.00 H new ATOM 0 HD2 LYS A 44 62.516 -5.760 3.436 1.00 0.00 H new ATOM 0 HD3 LYS A 44 63.533 -4.455 2.860 1.00 0.00 H new ATOM 0 HE2 LYS A 44 62.623 -2.944 4.308 1.00 0.00 H new ATOM 0 HE3 LYS A 44 60.984 -3.472 3.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 61.612 -3.924 6.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 61.338 -5.383 5.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 62.926 -4.871 5.760 1.00 0.00 H new ATOM 659 N PHE A 45 63.494 -3.054 0.122 1.00 0.00 N ATOM 660 CA PHE A 45 64.775 -3.469 -0.426 1.00 0.00 C ATOM 661 C PHE A 45 65.706 -2.282 -0.624 1.00 0.00 C ATOM 662 O PHE A 45 66.921 -2.409 -0.484 1.00 0.00 O ATOM 663 CB PHE A 45 64.550 -4.159 -1.768 1.00 0.00 C ATOM 664 CG PHE A 45 63.997 -5.571 -1.642 1.00 0.00 C ATOM 665 CD1 PHE A 45 64.838 -6.628 -1.296 1.00 0.00 C ATOM 666 CD2 PHE A 45 62.646 -5.819 -1.874 1.00 0.00 C ATOM 667 CE1 PHE A 45 64.330 -7.911 -1.184 1.00 0.00 C ATOM 668 CE2 PHE A 45 62.147 -7.106 -1.759 1.00 0.00 C ATOM 669 CZ PHE A 45 62.986 -8.150 -1.414 1.00 0.00 C ATOM 0 H PHE A 45 62.694 -3.259 -0.477 1.00 0.00 H new ATOM 0 HA PHE A 45 65.241 -4.155 0.282 1.00 0.00 H new ATOM 0 HB2 PHE A 45 63.862 -3.560 -2.364 1.00 0.00 H new ATOM 0 HB3 PHE A 45 65.494 -4.195 -2.312 1.00 0.00 H new ATOM 0 HD1 PHE A 45 65.887 -6.446 -1.115 1.00 0.00 H new ATOM 0 HD2 PHE A 45 61.987 -5.007 -2.144 1.00 0.00 H new ATOM 0 HE1 PHE A 45 64.984 -8.728 -0.916 1.00 0.00 H new ATOM 0 HE2 PHE A 45 61.099 -7.295 -1.939 1.00 0.00 H new ATOM 0 HZ PHE A 45 62.593 -9.152 -1.324 1.00 0.00 H new ATOM 679 N THR A 46 65.141 -1.132 -0.963 1.00 0.00 N ATOM 680 CA THR A 46 65.933 0.063 -1.191 1.00 0.00 C ATOM 681 C THR A 46 66.354 0.677 0.136 1.00 0.00 C ATOM 682 O THR A 46 67.522 0.606 0.520 1.00 0.00 O ATOM 683 CB THR A 46 65.120 1.053 -2.014 1.00 0.00 C ATOM 684 OG1 THR A 46 63.986 1.479 -1.279 1.00 0.00 O ATOM 685 CG2 THR A 46 64.683 0.422 -3.336 1.00 0.00 C ATOM 0 H THR A 46 64.137 -1.004 -1.086 1.00 0.00 H new ATOM 0 HA THR A 46 66.837 -0.197 -1.741 1.00 0.00 H new ATOM 0 HB THR A 46 65.746 1.917 -2.234 1.00 0.00 H new ATOM 0 HG1 THR A 46 63.328 0.754 -1.244 1.00 0.00 H new ATOM 0 HG21 THR A 46 64.103 1.145 -3.910 1.00 0.00 H new ATOM 0 HG22 THR A 46 65.563 0.127 -3.907 1.00 0.00 H new ATOM 0 HG23 THR A 46 64.070 -0.457 -3.135 1.00 0.00 H new ATOM 693 N SER A 47 65.399 1.264 0.839 1.00 0.00 N ATOM 694 CA SER A 47 65.670 1.874 2.135 1.00 0.00 C ATOM 695 C SER A 47 65.511 0.830 3.231 1.00 0.00 C ATOM 696 O SER A 47 64.717 0.998 4.157 1.00 0.00 O ATOM 697 CB SER A 47 64.715 3.038 2.379 1.00 0.00 C ATOM 698 OG SER A 47 64.653 3.873 1.232 1.00 0.00 O ATOM 0 H SER A 47 64.428 1.332 0.535 1.00 0.00 H new ATOM 0 HA SER A 47 66.691 2.254 2.145 1.00 0.00 H new ATOM 0 HB2 SER A 47 63.721 2.658 2.615 1.00 0.00 H new ATOM 0 HB3 SER A 47 65.048 3.616 3.241 1.00 0.00 H new ATOM 0 HG SER A 47 64.166 4.695 1.451 1.00 0.00 H new ATOM 704 N LYS A 48 66.265 -0.261 3.109 1.00 0.00 N ATOM 705 CA LYS A 48 66.211 -1.349 4.067 1.00 0.00 C ATOM 706 C LYS A 48 66.316 -0.826 5.494 1.00 0.00 C ATOM 707 O LYS A 48 65.490 -1.153 6.346 1.00 0.00 O ATOM 708 CB LYS A 48 67.342 -2.330 3.787 1.00 0.00 C ATOM 709 CG LYS A 48 67.381 -2.745 2.320 1.00 0.00 C ATOM 710 CD LYS A 48 68.687 -2.303 1.671 1.00 0.00 C ATOM 711 CE LYS A 48 69.894 -2.824 2.444 1.00 0.00 C ATOM 712 NZ LYS A 48 71.100 -2.909 1.571 1.00 0.00 N ATOM 0 H LYS A 48 66.925 -0.410 2.346 1.00 0.00 H new ATOM 0 HA LYS A 48 65.252 -1.857 3.963 1.00 0.00 H new ATOM 0 HB2 LYS A 48 68.294 -1.875 4.062 1.00 0.00 H new ATOM 0 HB3 LYS A 48 67.219 -3.215 4.412 1.00 0.00 H new ATOM 0 HG2 LYS A 48 67.277 -3.827 2.240 1.00 0.00 H new ATOM 0 HG3 LYS A 48 66.537 -2.304 1.789 1.00 0.00 H new ATOM 0 HD2 LYS A 48 68.726 -2.666 0.644 1.00 0.00 H new ATOM 0 HD3 LYS A 48 68.723 -1.215 1.626 1.00 0.00 H new ATOM 0 HE2 LYS A 48 70.099 -2.166 3.289 1.00 0.00 H new ATOM 0 HE3 LYS A 48 69.669 -3.809 2.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 71.905 -3.266 2.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 70.910 -3.556 0.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 71.327 -1.964 1.200 1.00 0.00 H new ATOM 726 N ALA A 49 67.339 -0.016 5.750 1.00 0.00 N ATOM 727 CA ALA A 49 67.568 0.553 7.074 1.00 0.00 C ATOM 728 C ALA A 49 67.373 -0.495 8.166 1.00 0.00 C ATOM 729 O ALA A 49 67.280 -1.691 7.884 1.00 0.00 O ATOM 730 CB ALA A 49 66.625 1.731 7.307 1.00 0.00 C ATOM 0 H ALA A 49 68.028 0.263 5.051 1.00 0.00 H new ATOM 0 HA ALA A 49 68.600 0.902 7.119 1.00 0.00 H new ATOM 0 HB1 ALA A 49 66.803 2.149 8.298 1.00 0.00 H new ATOM 0 HB2 ALA A 49 66.805 2.496 6.552 1.00 0.00 H new ATOM 0 HB3 ALA A 49 65.592 1.390 7.238 1.00 0.00 H new ATOM 736 N SER A 50 67.316 -0.040 9.413 1.00 0.00 N ATOM 737 CA SER A 50 67.137 -0.936 10.551 1.00 0.00 C ATOM 738 C SER A 50 65.825 -1.698 10.428 1.00 0.00 C ATOM 739 O SER A 50 65.438 -2.379 11.402 1.00 0.00 O ATOM 740 CB SER A 50 67.154 -0.138 11.851 1.00 0.00 C ATOM 741 OG SER A 50 66.245 0.951 11.774 1.00 0.00 O ATOM 742 OXT SER A 50 65.183 -1.614 9.359 1.00 0.00 O ATOM 0 H SER A 50 67.391 0.946 9.662 1.00 0.00 H new ATOM 0 HA SER A 50 67.958 -1.653 10.560 1.00 0.00 H new ATOM 0 HB2 SER A 50 66.886 -0.785 12.686 1.00 0.00 H new ATOM 0 HB3 SER A 50 68.161 0.233 12.045 1.00 0.00 H new ATOM 0 HG SER A 50 66.265 1.454 12.615 1.00 0.00 H new TER 748 SER A 50