USER MOD reduce.3.24.130724 H: found=0, std=0, add=424, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 359 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+ -117:sc= 0.0827 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.468 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 106:sc= -1.71! USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -2.47 X(o=-2.5,f=-2.3) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -5.35! K(o=-5.3!,f=-1.2) USER MOD Single : A 43 LYS NZ :NH3+ 156:sc= -2.34! (180deg=-3.08!) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 106:sc= 0.189 USER MOD Single : A 53 ASN : amide:sc= 0.31 K(o=0.31,f=-7.6!) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -0.094 K(o=-0.094,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.304 -13.959 -4.332 1.00 0.00 N ATOM 2 CA ALA A 1 3.459 -13.663 -3.146 1.00 0.00 C ATOM 3 C ALA A 1 2.047 -13.254 -3.566 1.00 0.00 C ATOM 4 O ALA A 1 1.796 -12.978 -4.739 1.00 0.00 O ATOM 5 CB ALA A 1 4.100 -12.569 -2.300 1.00 0.00 C ATOM 0 H1 ALA A 1 4.593 -14.958 -4.312 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.762 -13.773 -5.200 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.149 -13.353 -4.316 1.00 0.00 H new ATOM 0 HA ALA A 1 3.383 -14.571 -2.548 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.470 -12.362 -1.435 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.083 -12.898 -1.963 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.206 -11.663 -2.896 1.00 0.00 H new ATOM 13 N PRO A 2 1.104 -13.215 -2.607 1.00 0.00 N ATOM 14 CA PRO A 2 -0.292 -12.832 -2.873 1.00 0.00 C ATOM 15 C PRO A 2 -0.396 -11.472 -3.558 1.00 0.00 C ATOM 16 O PRO A 2 0.570 -10.718 -3.616 1.00 0.00 O ATOM 17 CB PRO A 2 -0.930 -12.859 -1.468 1.00 0.00 C ATOM 18 CG PRO A 2 0.210 -12.785 -0.516 1.00 0.00 C ATOM 19 CD PRO A 2 1.322 -13.531 -1.183 1.00 0.00 C ATOM 0 HA PRO A 2 -0.799 -13.498 -3.571 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -1.612 -12.020 -1.330 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.510 -13.770 -1.317 1.00 0.00 H new ATOM 0 HG2 PRO A 2 0.492 -11.751 -0.318 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.047 -13.235 0.443 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.300 -13.197 -0.838 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.265 -14.602 -0.991 1.00 0.00 H new ATOM 24 N TRP A 3 -1.570 -11.176 -4.085 1.00 0.00 N ATOM 25 CA TRP A 3 -1.800 -9.931 -4.812 1.00 0.00 C ATOM 26 C TRP A 3 -3.094 -9.270 -4.365 1.00 0.00 C ATOM 27 O TRP A 3 -4.002 -9.925 -3.855 1.00 0.00 O ATOM 28 CB TRP A 3 -1.839 -10.241 -6.306 1.00 0.00 C ATOM 29 CG TRP A 3 -3.041 -11.014 -6.702 1.00 0.00 C ATOM 30 CD1 TRP A 3 -3.208 -12.367 -6.747 1.00 0.00 C ATOM 31 CD2 TRP A 3 -4.256 -10.441 -7.107 1.00 0.00 C ATOM 32 NE1 TRP A 3 -4.485 -12.661 -7.168 1.00 0.00 N ATOM 33 CE2 TRP A 3 -5.150 -11.480 -7.397 1.00 0.00 C ATOM 34 CE3 TRP A 3 -4.659 -9.132 -7.247 1.00 0.00 C ATOM 35 CZ2 TRP A 3 -6.449 -11.229 -7.830 1.00 0.00 C ATOM 36 CZ3 TRP A 3 -5.924 -8.875 -7.669 1.00 0.00 C ATOM 37 CH2 TRP A 3 -6.820 -9.913 -7.960 1.00 0.00 C ATOM 0 H TRP A 3 -2.388 -11.783 -4.025 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.991 -9.232 -4.602 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.813 -9.307 -6.867 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.945 -10.802 -6.579 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.453 -13.096 -6.491 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.872 -13.597 -7.289 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.980 -8.322 -7.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -7.134 -12.033 -8.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.246 -7.850 -7.783 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.819 -9.674 -8.292 1.00 0.00 H new ATOM 47 N ALA A 4 -3.161 -7.949 -4.568 1.00 0.00 N ATOM 48 CA ALA A 4 -4.339 -7.200 -4.163 1.00 0.00 C ATOM 49 C ALA A 4 -4.698 -6.077 -5.124 1.00 0.00 C ATOM 50 O ALA A 4 -3.886 -5.644 -5.937 1.00 0.00 O ATOM 51 CB ALA A 4 -4.162 -6.609 -2.770 1.00 0.00 C ATOM 0 H ALA A 4 -2.425 -7.392 -5.002 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.155 -7.922 -4.168 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.059 -6.054 -2.494 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.997 -7.412 -2.052 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.304 -5.937 -2.766 1.00 0.00 H new ATOM 57 N THR A 5 -5.925 -5.623 -5.014 1.00 0.00 N ATOM 58 CA THR A 5 -6.426 -4.532 -5.827 1.00 0.00 C ATOM 59 C THR A 5 -6.763 -3.355 -4.945 1.00 0.00 C ATOM 60 O THR A 5 -7.141 -3.526 -3.785 1.00 0.00 O ATOM 61 CB THR A 5 -7.691 -4.927 -6.611 1.00 0.00 C ATOM 62 OG1 THR A 5 -7.539 -6.239 -7.167 1.00 0.00 O ATOM 63 CG2 THR A 5 -7.973 -3.928 -7.724 1.00 0.00 C ATOM 0 H THR A 5 -6.608 -5.999 -4.357 1.00 0.00 H new ATOM 0 HA THR A 5 -5.642 -4.275 -6.540 1.00 0.00 H new ATOM 0 HB THR A 5 -8.533 -4.924 -5.919 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.350 -6.480 -7.662 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.871 -4.228 -8.264 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.122 -2.937 -7.295 1.00 0.00 H new ATOM 0 HG23 THR A 5 -7.128 -3.902 -8.412 1.00 0.00 H new ATOM 71 N ALA A 6 -6.629 -2.154 -5.487 1.00 0.00 N ATOM 72 CA ALA A 6 -6.932 -0.944 -4.740 1.00 0.00 C ATOM 73 C ALA A 6 -8.423 -0.654 -4.775 1.00 0.00 C ATOM 74 O ALA A 6 -9.088 -0.850 -5.792 1.00 0.00 O ATOM 75 CB ALA A 6 -6.144 0.238 -5.286 1.00 0.00 C ATOM 0 H ALA A 6 -6.312 -1.992 -6.443 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.636 -1.101 -3.703 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.386 1.133 -4.712 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -5.077 0.033 -5.205 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.404 0.396 -6.333 1.00 0.00 H new ATOM 81 N GLU A 7 -8.935 -0.184 -3.647 1.00 0.00 N ATOM 82 CA GLU A 7 -10.341 0.159 -3.521 1.00 0.00 C ATOM 83 C GLU A 7 -10.531 1.661 -3.304 1.00 0.00 C ATOM 84 O GLU A 7 -11.644 2.179 -3.395 1.00 0.00 O ATOM 85 CB GLU A 7 -10.975 -0.582 -2.343 1.00 0.00 C ATOM 86 CG GLU A 7 -11.043 -2.087 -2.534 1.00 0.00 C ATOM 87 CD GLU A 7 -11.827 -2.776 -1.434 1.00 0.00 C ATOM 88 OE1 GLU A 7 -11.317 -2.848 -0.296 1.00 0.00 O ATOM 89 OE2 GLU A 7 -12.951 -3.245 -1.711 1.00 0.00 O ATOM 0 H GLU A 7 -8.390 -0.031 -2.799 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.825 -0.136 -4.452 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.405 -0.365 -1.439 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -11.983 -0.199 -2.184 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.503 -2.308 -3.497 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -10.032 -2.492 -2.564 1.00 0.00 H new ATOM 94 N TYR A 8 -9.422 2.349 -3.014 1.00 0.00 N ATOM 95 CA TYR A 8 -9.406 3.786 -2.777 1.00 0.00 C ATOM 96 C TYR A 8 -8.082 4.369 -3.238 1.00 0.00 C ATOM 97 O TYR A 8 -7.042 3.722 -3.111 1.00 0.00 O ATOM 98 CB TYR A 8 -9.563 4.027 -1.287 1.00 0.00 C ATOM 99 CG TYR A 8 -10.751 3.314 -0.728 1.00 0.00 C ATOM 100 CD1 TYR A 8 -11.994 3.918 -0.719 1.00 0.00 C ATOM 101 CD2 TYR A 8 -10.635 2.028 -0.239 1.00 0.00 C ATOM 102 CE1 TYR A 8 -13.095 3.261 -0.229 1.00 0.00 C ATOM 103 CE2 TYR A 8 -11.727 1.357 0.251 1.00 0.00 C ATOM 104 CZ TYR A 8 -12.962 1.975 0.256 1.00 0.00 C ATOM 105 OH TYR A 8 -14.062 1.309 0.746 1.00 0.00 O ATOM 0 H TYR A 8 -8.503 1.914 -2.938 1.00 0.00 H new ATOM 0 HA TYR A 8 -10.217 4.261 -3.329 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.663 3.694 -0.769 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.661 5.097 -1.101 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -12.101 4.922 -1.103 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.670 1.543 -0.242 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -14.059 3.747 -0.223 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -11.621 0.351 0.631 1.00 0.00 H new ATOM 0 HH TYR A 8 -13.796 0.415 1.047 1.00 0.00 H new ATOM 114 N ASP A 9 -8.103 5.576 -3.772 1.00 0.00 N ATOM 115 CA ASP A 9 -6.901 6.257 -4.250 1.00 0.00 C ATOM 116 C ASP A 9 -5.977 6.515 -3.070 1.00 0.00 C ATOM 117 O ASP A 9 -6.041 7.569 -2.438 1.00 0.00 O ATOM 118 CB ASP A 9 -7.326 7.574 -4.894 1.00 0.00 C ATOM 119 CG ASP A 9 -6.142 8.433 -5.293 1.00 0.00 C ATOM 120 OD1 ASP A 9 -5.013 7.900 -5.347 1.00 0.00 O ATOM 121 OD2 ASP A 9 -6.342 9.638 -5.551 1.00 0.00 O ATOM 0 H ASP A 9 -8.958 6.120 -3.890 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.371 5.648 -4.982 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.933 7.365 -5.775 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -7.955 8.129 -4.198 1.00 0.00 H new ATOM 125 N TYR A 10 -5.114 5.545 -2.775 1.00 0.00 N ATOM 126 CA TYR A 10 -4.217 5.662 -1.625 1.00 0.00 C ATOM 127 C TYR A 10 -3.008 6.529 -1.934 1.00 0.00 C ATOM 128 O TYR A 10 -2.329 6.330 -2.941 1.00 0.00 O ATOM 129 CB TYR A 10 -3.757 4.292 -1.135 1.00 0.00 C ATOM 130 CG TYR A 10 -2.831 4.374 0.050 1.00 0.00 C ATOM 131 CD1 TYR A 10 -3.180 5.114 1.173 1.00 0.00 C ATOM 132 CD2 TYR A 10 -1.604 3.730 0.041 1.00 0.00 C ATOM 133 CE1 TYR A 10 -2.329 5.207 2.256 1.00 0.00 C ATOM 134 CE2 TYR A 10 -0.749 3.816 1.121 1.00 0.00 C ATOM 135 CZ TYR A 10 -1.114 4.555 2.225 1.00 0.00 C ATOM 136 OH TYR A 10 -0.254 4.647 3.295 1.00 0.00 O ATOM 0 H TYR A 10 -5.016 4.680 -3.307 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.790 6.144 -0.833 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.629 3.696 -0.867 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.252 3.771 -1.949 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.132 5.624 1.199 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.313 3.152 -0.824 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.613 5.787 3.122 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.203 3.306 1.101 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.255 3.801 3.789 1.00 0.00 H new ATOM 145 N ASP A 11 -2.758 7.507 -1.068 1.00 0.00 N ATOM 146 CA ASP A 11 -1.609 8.378 -1.264 1.00 0.00 C ATOM 147 C ASP A 11 -0.585 8.266 -0.108 1.00 0.00 C ATOM 148 O ASP A 11 -0.364 9.231 0.622 1.00 0.00 O ATOM 149 CB ASP A 11 -2.143 9.807 -1.375 1.00 0.00 C ATOM 150 CG ASP A 11 -1.066 10.874 -1.298 1.00 0.00 C ATOM 151 OD1 ASP A 11 0.084 10.586 -1.689 1.00 0.00 O ATOM 152 OD2 ASP A 11 -1.375 11.997 -0.846 1.00 0.00 O ATOM 0 H ASP A 11 -3.322 7.712 -0.243 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.075 8.084 -2.168 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.678 9.912 -2.319 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.867 9.977 -0.578 1.00 0.00 H new ATOM 156 N ALA A 12 0.011 7.063 0.050 1.00 0.00 N ATOM 157 CA ALA A 12 1.059 6.768 1.061 1.00 0.00 C ATOM 158 C ALA A 12 1.221 7.860 2.130 1.00 0.00 C ATOM 159 O ALA A 12 1.964 8.822 1.936 1.00 0.00 O ATOM 160 CB ALA A 12 2.371 6.543 0.333 1.00 0.00 C ATOM 0 H ALA A 12 -0.224 6.256 -0.528 1.00 0.00 H new ATOM 0 HA ALA A 12 0.749 5.876 1.606 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.156 6.324 1.057 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.267 5.703 -0.354 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.634 7.440 -0.228 1.00 0.00 H new ATOM 166 N ALA A 13 0.528 7.702 3.244 1.00 0.00 N ATOM 167 CA ALA A 13 0.580 8.665 4.349 1.00 0.00 C ATOM 168 C ALA A 13 1.967 8.841 5.029 1.00 0.00 C ATOM 169 O ALA A 13 2.236 9.931 5.536 1.00 0.00 O ATOM 170 CB ALA A 13 -0.437 8.265 5.390 1.00 0.00 C ATOM 0 H ALA A 13 -0.088 6.907 3.416 1.00 0.00 H new ATOM 0 HA ALA A 13 0.361 9.634 3.901 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.408 8.974 6.218 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.432 8.266 4.946 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.206 7.266 5.760 1.00 0.00 H new ATOM 176 N GLU A 14 2.850 7.838 5.065 1.00 0.00 N ATOM 177 CA GLU A 14 4.137 8.010 5.793 1.00 0.00 C ATOM 178 C GLU A 14 5.443 8.048 4.975 1.00 0.00 C ATOM 179 O GLU A 14 6.511 8.144 5.579 1.00 0.00 O ATOM 180 CB GLU A 14 4.322 6.891 6.817 1.00 0.00 C ATOM 181 CG GLU A 14 3.619 7.162 8.137 1.00 0.00 C ATOM 182 CD GLU A 14 4.031 8.482 8.757 1.00 0.00 C ATOM 183 OE1 GLU A 14 5.243 8.787 8.753 1.00 0.00 O ATOM 184 OE2 GLU A 14 3.144 9.210 9.248 1.00 0.00 O ATOM 0 H GLU A 14 2.718 6.929 4.622 1.00 0.00 H new ATOM 0 HA GLU A 14 4.011 9.007 6.216 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.945 5.958 6.398 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.387 6.750 7.003 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.541 7.161 7.977 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.839 6.353 8.834 1.00 0.00 H new ATOM 189 N ASP A 15 5.377 7.950 3.656 1.00 0.00 N ATOM 190 CA ASP A 15 6.571 8.006 2.774 1.00 0.00 C ATOM 191 C ASP A 15 6.909 6.592 2.341 1.00 0.00 C ATOM 192 O ASP A 15 6.840 6.298 1.146 1.00 0.00 O ATOM 193 CB ASP A 15 7.777 8.725 3.395 1.00 0.00 C ATOM 194 CG ASP A 15 7.409 10.079 3.972 1.00 0.00 C ATOM 195 OD1 ASP A 15 6.792 10.886 3.245 1.00 0.00 O ATOM 196 OD2 ASP A 15 7.738 10.331 5.150 1.00 0.00 O ATOM 0 H ASP A 15 4.500 7.829 3.150 1.00 0.00 H new ATOM 0 HA ASP A 15 6.322 8.617 1.906 1.00 0.00 H new ATOM 0 HB2 ASP A 15 8.203 8.102 4.181 1.00 0.00 H new ATOM 0 HB3 ASP A 15 8.550 8.854 2.637 1.00 0.00 H new ATOM 200 N ASN A 16 7.277 5.694 3.277 1.00 0.00 N ATOM 201 CA ASN A 16 7.547 4.351 2.781 1.00 0.00 C ATOM 202 C ASN A 16 6.279 3.529 2.913 1.00 0.00 C ATOM 203 O ASN A 16 6.237 2.503 3.593 1.00 0.00 O ATOM 204 CB ASN A 16 8.522 3.784 3.822 1.00 0.00 C ATOM 205 CG ASN A 16 9.484 2.778 3.224 1.00 0.00 C ATOM 206 OD1 ASN A 16 9.186 2.136 2.217 1.00 0.00 O ATOM 207 ND2 ASN A 16 10.646 2.636 3.848 1.00 0.00 N ATOM 0 H ASN A 16 7.384 5.855 4.278 1.00 0.00 H new ATOM 0 HA ASN A 16 7.906 4.341 1.752 1.00 0.00 H new ATOM 0 HB2 ASN A 16 9.087 4.601 4.270 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.957 3.310 4.625 1.00 0.00 H new ATOM 0 HD21 ASN A 16 11.336 1.973 3.496 1.00 0.00 H new ATOM 0 HD22 ASN A 16 10.849 3.190 4.680 1.00 0.00 H new ATOM 213 N GLU A 17 5.250 3.981 2.246 1.00 0.00 N ATOM 214 CA GLU A 17 4.053 3.250 2.007 1.00 0.00 C ATOM 215 C GLU A 17 3.972 3.059 0.514 1.00 0.00 C ATOM 216 O GLU A 17 4.772 3.643 -0.217 1.00 0.00 O ATOM 217 CB GLU A 17 2.843 3.980 2.561 1.00 0.00 C ATOM 218 CG GLU A 17 2.525 3.528 3.975 1.00 0.00 C ATOM 219 CD GLU A 17 3.530 4.038 4.987 1.00 0.00 C ATOM 220 OE1 GLU A 17 4.430 4.810 4.594 1.00 0.00 O ATOM 221 OE2 GLU A 17 3.418 3.665 6.174 1.00 0.00 O ATOM 0 H GLU A 17 5.232 4.916 1.838 1.00 0.00 H new ATOM 0 HA GLU A 17 4.064 2.286 2.515 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.029 5.054 2.554 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.982 3.801 1.917 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.529 3.877 4.249 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.502 2.439 4.008 1.00 0.00 H new ATOM 226 N LEU A 18 3.051 2.276 0.037 1.00 0.00 N ATOM 227 CA LEU A 18 2.870 2.173 -1.388 1.00 0.00 C ATOM 228 C LEU A 18 1.808 3.182 -1.716 1.00 0.00 C ATOM 229 O LEU A 18 1.224 3.800 -0.826 1.00 0.00 O ATOM 230 CB LEU A 18 2.451 0.776 -1.817 1.00 0.00 C ATOM 231 CG LEU A 18 3.327 0.141 -2.886 1.00 0.00 C ATOM 232 CD1 LEU A 18 3.514 -1.323 -2.571 1.00 0.00 C ATOM 233 CD2 LEU A 18 2.710 0.320 -4.263 1.00 0.00 C ATOM 0 H LEU A 18 2.420 1.705 0.600 1.00 0.00 H new ATOM 0 HA LEU A 18 3.802 2.364 -1.920 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.448 0.129 -0.940 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.426 0.818 -2.186 1.00 0.00 H new ATOM 0 HG LEU A 18 4.299 0.634 -2.892 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.141 -1.782 -3.335 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.993 -1.427 -1.597 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.543 -1.818 -2.553 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.353 -0.142 -5.013 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.728 -0.153 -4.286 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.606 1.383 -4.480 1.00 0.00 H new ATOM 244 N THR A 19 1.554 3.351 -2.991 1.00 0.00 N ATOM 245 CA THR A 19 0.621 4.366 -3.411 1.00 0.00 C ATOM 246 C THR A 19 -0.058 3.930 -4.674 1.00 0.00 C ATOM 247 O THR A 19 0.600 3.581 -5.654 1.00 0.00 O ATOM 248 CB THR A 19 1.337 5.706 -3.637 1.00 0.00 C ATOM 249 OG1 THR A 19 2.740 5.566 -3.389 1.00 0.00 O ATOM 250 CG2 THR A 19 0.758 6.761 -2.724 1.00 0.00 C ATOM 0 H THR A 19 1.973 2.807 -3.745 1.00 0.00 H new ATOM 0 HA THR A 19 -0.122 4.504 -2.625 1.00 0.00 H new ATOM 0 HB THR A 19 1.191 6.011 -4.673 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.186 6.426 -3.538 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.271 7.708 -2.891 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.304 6.882 -2.936 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.889 6.455 -1.686 1.00 0.00 H new ATOM 258 N PHE A 20 -1.369 3.945 -4.669 1.00 0.00 N ATOM 259 CA PHE A 20 -2.098 3.479 -5.826 1.00 0.00 C ATOM 260 C PHE A 20 -3.441 4.172 -5.977 1.00 0.00 C ATOM 261 O PHE A 20 -3.898 4.905 -5.100 1.00 0.00 O ATOM 262 CB PHE A 20 -2.256 1.951 -5.759 1.00 0.00 C ATOM 263 CG PHE A 20 -2.276 1.433 -4.348 1.00 0.00 C ATOM 264 CD1 PHE A 20 -3.364 1.686 -3.533 1.00 0.00 C ATOM 265 CD2 PHE A 20 -1.195 0.735 -3.825 1.00 0.00 C ATOM 266 CE1 PHE A 20 -3.379 1.257 -2.223 1.00 0.00 C ATOM 267 CE2 PHE A 20 -1.210 0.295 -2.515 1.00 0.00 C ATOM 268 CZ PHE A 20 -2.303 0.560 -1.713 1.00 0.00 C ATOM 0 H PHE A 20 -1.946 4.268 -3.892 1.00 0.00 H new ATOM 0 HA PHE A 20 -1.522 3.736 -6.715 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.180 1.663 -6.261 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -1.437 1.481 -6.303 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -4.212 2.226 -3.927 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.335 0.534 -4.447 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.233 1.466 -1.596 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.369 -0.255 -2.119 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.315 0.222 -0.687 1.00 0.00 H new ATOM 277 N VAL A 21 -4.049 3.915 -7.114 1.00 0.00 N ATOM 278 CA VAL A 21 -5.345 4.474 -7.452 1.00 0.00 C ATOM 279 C VAL A 21 -6.294 3.367 -7.826 1.00 0.00 C ATOM 280 O VAL A 21 -5.917 2.466 -8.569 1.00 0.00 O ATOM 281 CB VAL A 21 -5.258 5.478 -8.605 1.00 0.00 C ATOM 282 CG1 VAL A 21 -4.898 6.856 -8.076 1.00 0.00 C ATOM 283 CG2 VAL A 21 -4.245 5.007 -9.627 1.00 0.00 C ATOM 0 H VAL A 21 -3.658 3.309 -7.836 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.710 5.006 -6.573 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.230 5.546 -9.093 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.839 7.560 -8.906 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.662 7.187 -7.373 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.934 6.811 -7.570 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.190 5.727 -10.443 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.267 4.918 -9.155 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.548 4.036 -10.019 1.00 0.00 H new ATOM 293 N GLU A 22 -7.516 3.428 -7.298 1.00 0.00 N ATOM 294 CA GLU A 22 -8.555 2.443 -7.532 1.00 0.00 C ATOM 295 C GLU A 22 -8.349 1.573 -8.758 1.00 0.00 C ATOM 296 O GLU A 22 -7.899 2.020 -9.813 1.00 0.00 O ATOM 297 CB GLU A 22 -9.893 3.144 -7.671 1.00 0.00 C ATOM 298 CG GLU A 22 -11.057 2.185 -7.707 1.00 0.00 C ATOM 299 CD GLU A 22 -12.214 2.631 -6.834 1.00 0.00 C ATOM 300 OE1 GLU A 22 -12.191 3.787 -6.365 1.00 0.00 O ATOM 301 OE2 GLU A 22 -13.142 1.822 -6.620 1.00 0.00 O ATOM 0 H GLU A 22 -7.812 4.185 -6.681 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.520 1.779 -6.668 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.024 3.835 -6.838 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -9.892 3.741 -8.583 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -11.403 2.080 -8.735 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.721 1.201 -7.382 1.00 0.00 H new ATOM 306 N ASN A 23 -8.738 0.328 -8.592 1.00 0.00 N ATOM 307 CA ASN A 23 -8.581 -0.622 -9.674 1.00 0.00 C ATOM 308 C ASN A 23 -7.096 -0.871 -9.974 1.00 0.00 C ATOM 309 O ASN A 23 -6.766 -1.571 -10.930 1.00 0.00 O ATOM 310 CB ASN A 23 -9.304 -0.132 -10.930 1.00 0.00 C ATOM 311 CG ASN A 23 -10.587 0.617 -10.616 1.00 0.00 C ATOM 312 OD1 ASN A 23 -11.524 0.057 -10.049 1.00 0.00 O ATOM 313 ND2 ASN A 23 -10.630 1.892 -10.984 1.00 0.00 N ATOM 0 H ASN A 23 -9.156 -0.045 -7.740 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.029 -1.566 -9.362 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.638 0.519 -11.496 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.534 -0.986 -11.568 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.465 2.448 -10.799 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.829 2.315 -11.452 1.00 0.00 H new ATOM 319 N ASP A 24 -6.193 -0.295 -9.154 1.00 0.00 N ATOM 320 CA ASP A 24 -4.760 -0.488 -9.357 1.00 0.00 C ATOM 321 C ASP A 24 -4.379 -1.832 -8.787 1.00 0.00 C ATOM 322 O ASP A 24 -4.737 -2.180 -7.663 1.00 0.00 O ATOM 323 CB ASP A 24 -3.933 0.614 -8.692 1.00 0.00 C ATOM 324 CG ASP A 24 -3.590 1.740 -9.648 1.00 0.00 C ATOM 325 OD1 ASP A 24 -4.310 1.903 -10.656 1.00 0.00 O ATOM 326 OD2 ASP A 24 -2.602 2.460 -9.388 1.00 0.00 O ATOM 0 H ASP A 24 -6.435 0.297 -8.359 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.549 -0.445 -10.425 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.486 1.018 -7.844 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.013 0.184 -8.296 1.00 0.00 H new ATOM 330 N LYS A 25 -3.644 -2.581 -9.586 1.00 0.00 N ATOM 331 CA LYS A 25 -3.232 -3.897 -9.200 1.00 0.00 C ATOM 332 C LYS A 25 -1.992 -3.893 -8.306 1.00 0.00 C ATOM 333 O LYS A 25 -1.074 -3.094 -8.495 1.00 0.00 O ATOM 334 CB LYS A 25 -2.967 -4.707 -10.448 1.00 0.00 C ATOM 335 CG LYS A 25 -2.753 -6.140 -10.118 1.00 0.00 C ATOM 336 CD LYS A 25 -4.077 -6.858 -9.929 1.00 0.00 C ATOM 337 CE LYS A 25 -4.005 -8.269 -10.462 1.00 0.00 C ATOM 338 NZ LYS A 25 -4.931 -8.483 -11.609 1.00 0.00 N ATOM 0 H LYS A 25 -3.324 -2.290 -10.509 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.036 -4.341 -8.613 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.808 -4.610 -11.134 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.090 -4.314 -10.962 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.186 -6.620 -10.915 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.157 -6.223 -9.209 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.337 -6.877 -8.871 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.868 -6.311 -10.442 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.984 -8.486 -10.776 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.249 -8.970 -9.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.849 -9.464 -11.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.909 -8.302 -11.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.683 -7.832 -12.382 1.00 0.00 H new ATOM 348 N ILE A 26 -1.982 -4.802 -7.328 1.00 0.00 N ATOM 349 CA ILE A 26 -0.856 -4.953 -6.411 1.00 0.00 C ATOM 350 C ILE A 26 -0.464 -6.431 -6.334 1.00 0.00 C ATOM 351 O ILE A 26 -1.331 -7.298 -6.371 1.00 0.00 O ATOM 352 CB ILE A 26 -1.217 -4.452 -5.000 1.00 0.00 C ATOM 353 CG1 ILE A 26 -1.752 -3.021 -5.063 1.00 0.00 C ATOM 354 CG2 ILE A 26 -0.005 -4.528 -4.086 1.00 0.00 C ATOM 355 CD1 ILE A 26 -2.775 -2.708 -3.991 1.00 0.00 C ATOM 0 H ILE A 26 -2.751 -5.449 -7.152 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.024 -4.357 -6.787 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.998 -5.094 -4.592 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.918 -2.326 -4.971 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.201 -2.853 -6.042 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -0.276 -4.171 -3.092 1.00 0.00 H new ATOM 0 HG22 ILE A 26 0.336 -5.561 -4.020 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.795 -3.907 -4.490 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.110 -1.676 -4.098 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.628 -3.379 -4.095 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.325 -2.844 -3.008 1.00 0.00 H new ATOM 366 N ILE A 27 0.825 -6.717 -6.217 1.00 0.00 N ATOM 367 CA ILE A 27 1.287 -8.105 -6.168 1.00 0.00 C ATOM 368 C ILE A 27 2.467 -8.276 -5.225 1.00 0.00 C ATOM 369 O ILE A 27 3.002 -7.306 -4.695 1.00 0.00 O ATOM 370 CB ILE A 27 1.607 -8.606 -7.595 1.00 0.00 C ATOM 371 CG1 ILE A 27 2.704 -7.774 -8.254 1.00 0.00 C ATOM 372 CG2 ILE A 27 0.354 -8.606 -8.453 1.00 0.00 C ATOM 373 CD1 ILE A 27 3.450 -8.521 -9.335 1.00 0.00 C ATOM 0 H ILE A 27 1.565 -6.018 -6.155 1.00 0.00 H new ATOM 0 HA ILE A 27 0.484 -8.721 -5.763 1.00 0.00 H new ATOM 0 HB ILE A 27 1.976 -9.628 -7.508 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.261 -6.875 -8.682 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.412 -7.449 -7.492 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.598 -8.962 -9.454 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.393 -9.263 -8.007 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.045 -7.593 -8.515 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.216 -7.874 -9.763 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.921 -9.406 -8.907 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.752 -8.823 -10.116 1.00 0.00 H new ATOM 384 N ASN A 28 2.860 -9.527 -5.021 1.00 0.00 N ATOM 385 CA ASN A 28 3.938 -9.859 -4.112 1.00 0.00 C ATOM 386 C ASN A 28 3.625 -9.317 -2.726 1.00 0.00 C ATOM 387 O ASN A 28 4.466 -8.705 -2.068 1.00 0.00 O ATOM 388 CB ASN A 28 5.280 -9.317 -4.599 1.00 0.00 C ATOM 389 CG ASN A 28 5.712 -9.919 -5.919 1.00 0.00 C ATOM 390 OD1 ASN A 28 6.721 -10.622 -5.997 1.00 0.00 O ATOM 391 ND2 ASN A 28 4.948 -9.646 -6.965 1.00 0.00 N ATOM 0 H ASN A 28 2.439 -10.334 -5.481 1.00 0.00 H new ATOM 0 HA ASN A 28 4.020 -10.945 -4.072 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.213 -8.234 -4.703 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.042 -9.518 -3.846 1.00 0.00 H new ATOM 0 HD21 ASN A 28 5.186 -10.023 -7.883 1.00 0.00 H new ATOM 0 HD22 ASN A 28 4.121 -9.059 -6.853 1.00 0.00 H new ATOM 397 N ILE A 29 2.387 -9.561 -2.298 1.00 0.00 N ATOM 398 CA ILE A 29 1.890 -9.038 -1.037 1.00 0.00 C ATOM 399 C ILE A 29 2.478 -9.729 0.175 1.00 0.00 C ATOM 400 O ILE A 29 1.753 -10.400 0.911 1.00 0.00 O ATOM 401 CB ILE A 29 0.360 -9.076 -0.996 1.00 0.00 C ATOM 402 CG1 ILE A 29 -0.153 -8.180 -2.115 1.00 0.00 C ATOM 403 CG2 ILE A 29 -0.159 -8.626 0.371 1.00 0.00 C ATOM 404 CD1 ILE A 29 -1.622 -7.905 -2.050 1.00 0.00 C ATOM 0 H ILE A 29 1.710 -10.122 -2.814 1.00 0.00 H new ATOM 0 HA ILE A 29 2.221 -8.001 -0.987 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.002 -10.093 -1.144 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.385 -7.233 -2.083 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.077 -8.645 -3.073 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -1.248 -8.661 0.376 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.229 -9.289 1.144 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.172 -7.606 0.568 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.909 -7.260 -2.881 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.171 -8.844 -2.113 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.858 -7.410 -1.108 1.00 0.00 H new ATOM 415 N GLU A 30 3.768 -9.601 0.398 1.00 0.00 N ATOM 416 CA GLU A 30 4.324 -10.213 1.587 1.00 0.00 C ATOM 417 C GLU A 30 3.688 -9.642 2.835 1.00 0.00 C ATOM 418 O GLU A 30 3.034 -8.612 2.767 1.00 0.00 O ATOM 419 CB GLU A 30 5.850 -10.133 1.604 1.00 0.00 C ATOM 420 CG GLU A 30 6.491 -10.695 0.349 1.00 0.00 C ATOM 421 CD GLU A 30 7.288 -11.956 0.617 1.00 0.00 C ATOM 422 OE1 GLU A 30 6.690 -12.949 1.082 1.00 0.00 O ATOM 423 OE2 GLU A 30 8.512 -11.950 0.364 1.00 0.00 O ATOM 0 H GLU A 30 4.428 -9.102 -0.198 1.00 0.00 H new ATOM 0 HA GLU A 30 4.082 -11.276 1.568 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.152 -9.092 1.724 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.226 -10.676 2.471 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.715 -10.909 -0.386 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.146 -9.942 -0.089 1.00 0.00 H new ATOM 428 N PHE A 31 3.898 -10.278 3.977 1.00 0.00 N ATOM 429 CA PHE A 31 3.269 -9.774 5.191 1.00 0.00 C ATOM 430 C PHE A 31 4.269 -9.167 6.160 1.00 0.00 C ATOM 431 O PHE A 31 4.504 -9.681 7.253 1.00 0.00 O ATOM 432 CB PHE A 31 2.436 -10.877 5.849 1.00 0.00 C ATOM 433 CG PHE A 31 1.325 -11.377 4.957 1.00 0.00 C ATOM 434 CD1 PHE A 31 0.193 -10.601 4.717 1.00 0.00 C ATOM 435 CD2 PHE A 31 1.420 -12.613 4.338 1.00 0.00 C ATOM 436 CE1 PHE A 31 -0.813 -11.050 3.883 1.00 0.00 C ATOM 437 CE2 PHE A 31 0.414 -13.069 3.505 1.00 0.00 C ATOM 438 CZ PHE A 31 -0.703 -12.287 3.276 1.00 0.00 C ATOM 0 H PHE A 31 4.475 -11.111 4.091 1.00 0.00 H new ATOM 0 HA PHE A 31 2.603 -8.960 4.905 1.00 0.00 H new ATOM 0 HB2 PHE A 31 3.087 -11.710 6.113 1.00 0.00 H new ATOM 0 HB3 PHE A 31 2.009 -10.499 6.778 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.100 -9.634 5.190 1.00 0.00 H new ATOM 0 HD2 PHE A 31 2.291 -13.229 4.508 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -1.683 -10.436 3.706 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.501 -14.037 3.033 1.00 0.00 H new ATOM 0 HZ PHE A 31 -1.488 -12.642 2.624 1.00 0.00 H new ATOM 447 N VAL A 32 4.853 -8.060 5.726 1.00 0.00 N ATOM 448 CA VAL A 32 5.805 -7.308 6.525 1.00 0.00 C ATOM 449 C VAL A 32 5.165 -6.928 7.862 1.00 0.00 C ATOM 450 O VAL A 32 5.821 -6.996 8.901 1.00 0.00 O ATOM 451 CB VAL A 32 6.234 -6.027 5.756 1.00 0.00 C ATOM 452 CG1 VAL A 32 7.196 -6.385 4.637 1.00 0.00 C ATOM 453 CG2 VAL A 32 5.013 -5.298 5.204 1.00 0.00 C ATOM 0 H VAL A 32 4.678 -7.657 4.805 1.00 0.00 H new ATOM 0 HA VAL A 32 6.686 -7.921 6.714 1.00 0.00 H new ATOM 0 HB VAL A 32 6.743 -5.358 6.450 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.489 -5.480 4.106 1.00 0.00 H new ATOM 0 HG12 VAL A 32 8.081 -6.862 5.057 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.709 -7.071 3.944 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.334 -4.404 4.669 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.474 -5.955 4.522 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.357 -5.013 6.026 1.00 0.00 H new ATOM 463 N ASP A 33 3.900 -6.532 7.849 1.00 0.00 N ATOM 464 CA ASP A 33 3.182 -6.219 9.082 1.00 0.00 C ATOM 465 C ASP A 33 1.774 -6.806 9.014 1.00 0.00 C ATOM 466 O ASP A 33 1.212 -6.927 7.935 1.00 0.00 O ATOM 467 CB ASP A 33 3.145 -4.707 9.320 1.00 0.00 C ATOM 468 CG ASP A 33 2.094 -4.315 10.346 1.00 0.00 C ATOM 469 OD1 ASP A 33 2.092 -4.903 11.448 1.00 0.00 O ATOM 470 OD2 ASP A 33 1.275 -3.421 10.045 1.00 0.00 O ATOM 0 H ASP A 33 3.347 -6.419 6.999 1.00 0.00 H new ATOM 0 HA ASP A 33 3.706 -6.667 9.926 1.00 0.00 H new ATOM 0 HB2 ASP A 33 4.125 -4.370 9.658 1.00 0.00 H new ATOM 0 HB3 ASP A 33 2.940 -4.197 8.379 1.00 0.00 H new ATOM 474 N ASP A 34 1.197 -7.159 10.163 1.00 0.00 N ATOM 475 CA ASP A 34 -0.166 -7.693 10.188 1.00 0.00 C ATOM 476 C ASP A 34 -1.090 -6.752 9.418 1.00 0.00 C ATOM 477 O ASP A 34 -1.880 -7.168 8.571 1.00 0.00 O ATOM 478 CB ASP A 34 -0.657 -7.843 11.629 1.00 0.00 C ATOM 479 CG ASP A 34 -1.914 -8.686 11.725 1.00 0.00 C ATOM 480 OD1 ASP A 34 -2.540 -8.939 10.675 1.00 0.00 O ATOM 481 OD2 ASP A 34 -2.271 -9.093 12.850 1.00 0.00 O ATOM 0 H ASP A 34 1.644 -7.087 11.077 1.00 0.00 H new ATOM 0 HA ASP A 34 -0.171 -8.677 9.719 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.129 -8.297 12.233 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.851 -6.856 12.049 1.00 0.00 H new ATOM 485 N ASP A 35 -0.958 -5.474 9.748 1.00 0.00 N ATOM 486 CA ASP A 35 -1.808 -4.426 9.198 1.00 0.00 C ATOM 487 C ASP A 35 -1.312 -3.815 7.892 1.00 0.00 C ATOM 488 O ASP A 35 -2.115 -3.503 7.013 1.00 0.00 O ATOM 489 CB ASP A 35 -1.963 -3.311 10.232 1.00 0.00 C ATOM 490 CG ASP A 35 -3.046 -3.611 11.250 1.00 0.00 C ATOM 491 OD1 ASP A 35 -2.817 -4.476 12.121 1.00 0.00 O ATOM 492 OD2 ASP A 35 -4.122 -2.981 11.176 1.00 0.00 O ATOM 0 H ASP A 35 -0.257 -5.134 10.406 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.757 -4.909 8.966 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.014 -3.164 10.748 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.197 -2.377 9.722 1.00 0.00 H new ATOM 496 N TRP A 36 -0.002 -3.642 7.750 1.00 0.00 N ATOM 497 CA TRP A 36 0.535 -3.152 6.484 1.00 0.00 C ATOM 498 C TRP A 36 1.386 -4.229 5.836 1.00 0.00 C ATOM 499 O TRP A 36 2.458 -4.548 6.341 1.00 0.00 O ATOM 500 CB TRP A 36 1.364 -1.892 6.705 1.00 0.00 C ATOM 501 CG TRP A 36 0.522 -0.734 7.102 1.00 0.00 C ATOM 502 CD1 TRP A 36 -0.107 -0.583 8.293 1.00 0.00 C ATOM 503 CD2 TRP A 36 0.194 0.414 6.315 1.00 0.00 C ATOM 504 NE1 TRP A 36 -0.804 0.595 8.313 1.00 0.00 N ATOM 505 CE2 TRP A 36 -0.638 1.226 7.108 1.00 0.00 C ATOM 506 CE3 TRP A 36 0.522 0.843 5.020 1.00 0.00 C ATOM 507 CZ2 TRP A 36 -1.147 2.435 6.657 1.00 0.00 C ATOM 508 CZ3 TRP A 36 0.009 2.051 4.571 1.00 0.00 C ATOM 509 CH2 TRP A 36 -0.815 2.829 5.395 1.00 0.00 C ATOM 0 H TRP A 36 0.692 -3.828 8.474 1.00 0.00 H new ATOM 0 HA TRP A 36 -0.296 -2.905 5.824 1.00 0.00 H new ATOM 0 HB2 TRP A 36 2.110 -2.080 7.477 1.00 0.00 H new ATOM 0 HB3 TRP A 36 1.906 -1.650 5.791 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -0.064 -1.290 9.108 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -1.356 0.945 9.096 1.00 0.00 H new ATOM 0 HE3 TRP A 36 1.160 0.245 4.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.784 3.042 7.283 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.247 2.396 3.576 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -1.198 3.767 5.020 1.00 0.00 H new ATOM 519 N TRP A 37 0.947 -4.800 4.715 1.00 0.00 N ATOM 520 CA TRP A 37 1.684 -5.831 4.006 1.00 0.00 C ATOM 521 C TRP A 37 2.509 -5.147 2.951 1.00 0.00 C ATOM 522 O TRP A 37 2.278 -3.978 2.647 1.00 0.00 O ATOM 523 CB TRP A 37 0.703 -6.844 3.400 1.00 0.00 C ATOM 524 CG TRP A 37 -0.526 -7.067 4.218 1.00 0.00 C ATOM 525 CD1 TRP A 37 -0.569 -7.384 5.536 1.00 0.00 C ATOM 526 CD2 TRP A 37 -1.885 -7.000 3.775 1.00 0.00 C ATOM 527 NE1 TRP A 37 -1.865 -7.530 5.947 1.00 0.00 N ATOM 528 CE2 TRP A 37 -2.694 -7.297 4.885 1.00 0.00 C ATOM 529 CE3 TRP A 37 -2.497 -6.720 2.550 1.00 0.00 C ATOM 530 CZ2 TRP A 37 -4.077 -7.325 4.810 1.00 0.00 C ATOM 531 CZ3 TRP A 37 -3.877 -6.744 2.476 1.00 0.00 C ATOM 532 CH2 TRP A 37 -4.656 -7.048 3.601 1.00 0.00 C ATOM 0 H TRP A 37 0.061 -4.554 4.274 1.00 0.00 H new ATOM 0 HA TRP A 37 2.342 -6.386 4.675 1.00 0.00 H new ATOM 0 HB2 TRP A 37 0.409 -6.500 2.408 1.00 0.00 H new ATOM 0 HB3 TRP A 37 1.216 -7.796 3.268 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.297 -7.504 6.170 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -2.164 -7.773 6.891 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -1.903 -6.489 1.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -4.678 -7.558 5.676 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -4.363 -6.525 1.537 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -5.732 -7.064 3.512 1.00 0.00 H new ATOM 542 N LEU A 38 3.464 -5.852 2.378 1.00 0.00 N ATOM 543 CA LEU A 38 4.315 -5.258 1.382 1.00 0.00 C ATOM 544 C LEU A 38 3.922 -5.720 0.009 1.00 0.00 C ATOM 545 O LEU A 38 3.444 -6.822 -0.164 1.00 0.00 O ATOM 546 CB LEU A 38 5.782 -5.614 1.689 1.00 0.00 C ATOM 547 CG LEU A 38 6.458 -6.596 0.717 1.00 0.00 C ATOM 548 CD1 LEU A 38 6.769 -5.887 -0.589 1.00 0.00 C ATOM 549 CD2 LEU A 38 7.720 -7.178 1.334 1.00 0.00 C ATOM 0 H LEU A 38 3.665 -6.830 2.587 1.00 0.00 H new ATOM 0 HA LEU A 38 4.202 -4.174 1.408 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.363 -4.692 1.704 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.830 -6.037 2.692 1.00 0.00 H new ATOM 0 HG LEU A 38 5.777 -7.423 0.514 1.00 0.00 H new ATOM 0 HD11 LEU A 38 7.248 -6.584 -1.276 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.844 -5.518 -1.032 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.439 -5.049 -0.397 1.00 0.00 H new ATOM 0 HD21 LEU A 38 8.183 -7.870 0.631 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.418 -6.373 1.563 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.465 -7.709 2.251 1.00 0.00 H new ATOM 560 N GLY A 39 4.188 -4.869 -0.955 1.00 0.00 N ATOM 561 CA GLY A 39 3.792 -5.244 -2.287 1.00 0.00 C ATOM 562 C GLY A 39 4.812 -5.080 -3.380 1.00 0.00 C ATOM 563 O GLY A 39 6.016 -4.933 -3.164 1.00 0.00 O ATOM 0 H GLY A 39 4.649 -3.965 -0.853 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.485 -6.290 -2.266 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.913 -4.659 -2.555 1.00 0.00 H new ATOM 567 N GLU A 40 4.242 -5.121 -4.567 1.00 0.00 N ATOM 568 CA GLU A 40 4.907 -4.945 -5.836 1.00 0.00 C ATOM 569 C GLU A 40 3.769 -4.685 -6.806 1.00 0.00 C ATOM 570 O GLU A 40 2.880 -5.515 -6.916 1.00 0.00 O ATOM 571 CB GLU A 40 5.725 -6.171 -6.229 1.00 0.00 C ATOM 572 CG GLU A 40 6.992 -5.810 -6.976 1.00 0.00 C ATOM 573 CD GLU A 40 8.075 -6.863 -6.838 1.00 0.00 C ATOM 574 OE1 GLU A 40 7.895 -7.799 -6.031 1.00 0.00 O ATOM 575 OE2 GLU A 40 9.104 -6.751 -7.538 1.00 0.00 O ATOM 0 H GLU A 40 3.242 -5.288 -4.675 1.00 0.00 H new ATOM 0 HA GLU A 40 5.633 -4.132 -5.817 1.00 0.00 H new ATOM 0 HB2 GLU A 40 5.984 -6.733 -5.332 1.00 0.00 H new ATOM 0 HB3 GLU A 40 5.115 -6.826 -6.851 1.00 0.00 H new ATOM 0 HG2 GLU A 40 6.759 -5.671 -8.032 1.00 0.00 H new ATOM 0 HG3 GLU A 40 7.369 -4.857 -6.604 1.00 0.00 H new ATOM 580 N LEU A 41 3.735 -3.559 -7.471 1.00 0.00 N ATOM 581 CA LEU A 41 2.603 -3.320 -8.353 1.00 0.00 C ATOM 582 C LEU A 41 2.740 -4.056 -9.663 1.00 0.00 C ATOM 583 O LEU A 41 3.708 -3.906 -10.385 1.00 0.00 O ATOM 584 CB LEU A 41 2.319 -1.832 -8.559 1.00 0.00 C ATOM 585 CG LEU A 41 2.030 -1.041 -7.282 1.00 0.00 C ATOM 586 CD1 LEU A 41 2.077 0.454 -7.559 1.00 0.00 C ATOM 587 CD2 LEU A 41 0.679 -1.433 -6.704 1.00 0.00 C ATOM 0 H LEU A 41 4.437 -2.820 -7.430 1.00 0.00 H new ATOM 0 HA LEU A 41 1.730 -3.731 -7.846 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.175 -1.381 -9.061 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.467 -1.731 -9.231 1.00 0.00 H new ATOM 0 HG LEU A 41 2.800 -1.280 -6.549 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.869 1.001 -6.639 1.00 0.00 H new ATOM 0 HD12 LEU A 41 3.067 0.725 -7.927 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.329 0.709 -8.310 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.491 -0.860 -5.796 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -0.103 -1.224 -7.433 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.679 -2.497 -6.468 1.00 0.00 H new ATOM 598 N GLU A 42 1.776 -4.913 -9.947 1.00 0.00 N ATOM 599 CA GLU A 42 1.789 -5.647 -11.192 1.00 0.00 C ATOM 600 C GLU A 42 1.879 -4.658 -12.345 1.00 0.00 C ATOM 601 O GLU A 42 2.558 -4.898 -13.344 1.00 0.00 O ATOM 602 CB GLU A 42 0.527 -6.517 -11.307 1.00 0.00 C ATOM 603 CG GLU A 42 0.182 -6.921 -12.729 1.00 0.00 C ATOM 604 CD GLU A 42 -1.138 -7.660 -12.830 1.00 0.00 C ATOM 605 OE1 GLU A 42 -1.191 -8.840 -12.427 1.00 0.00 O ATOM 606 OE2 GLU A 42 -2.120 -7.057 -13.314 1.00 0.00 O ATOM 0 H GLU A 42 0.983 -5.114 -9.337 1.00 0.00 H new ATOM 0 HA GLU A 42 2.653 -6.310 -11.224 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.663 -7.417 -10.708 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.316 -5.974 -10.880 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.142 -6.029 -13.355 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.977 -7.553 -13.125 1.00 0.00 H new ATOM 611 N LYS A 43 1.180 -3.539 -12.185 1.00 0.00 N ATOM 612 CA LYS A 43 1.153 -2.527 -13.218 1.00 0.00 C ATOM 613 C LYS A 43 2.490 -1.770 -13.365 1.00 0.00 C ATOM 614 O LYS A 43 2.950 -1.563 -14.488 1.00 0.00 O ATOM 615 CB LYS A 43 -0.025 -1.562 -13.005 1.00 0.00 C ATOM 616 CG LYS A 43 0.306 -0.320 -12.187 1.00 0.00 C ATOM 617 CD LYS A 43 -0.887 0.143 -11.367 1.00 0.00 C ATOM 618 CE LYS A 43 -0.489 0.442 -9.931 1.00 0.00 C ATOM 619 NZ LYS A 43 0.201 1.756 -9.808 1.00 0.00 N ATOM 0 H LYS A 43 0.631 -3.317 -11.355 1.00 0.00 H new ATOM 0 HA LYS A 43 1.005 -3.049 -14.163 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.400 -1.249 -13.979 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.833 -2.101 -12.510 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.144 -0.533 -11.523 1.00 0.00 H new ATOM 0 HG3 LYS A 43 0.623 0.482 -12.854 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -1.318 1.036 -11.820 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.660 -0.626 -11.380 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -1.378 0.438 -9.300 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.166 -0.348 -9.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.097 2.113 -8.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.211 1.640 -10.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.222 2.434 -10.474 1.00 0.00 H new ATOM 629 N ASP A 44 3.122 -1.354 -12.258 1.00 0.00 N ATOM 630 CA ASP A 44 4.378 -0.575 -12.362 1.00 0.00 C ATOM 631 C ASP A 44 5.564 -1.162 -11.577 1.00 0.00 C ATOM 632 O ASP A 44 6.697 -0.706 -11.728 1.00 0.00 O ATOM 633 CB ASP A 44 4.147 0.867 -11.907 1.00 0.00 C ATOM 634 CG ASP A 44 4.983 1.862 -12.688 1.00 0.00 C ATOM 635 OD1 ASP A 44 4.508 2.338 -13.740 1.00 0.00 O ATOM 636 OD2 ASP A 44 6.111 2.165 -12.248 1.00 0.00 O ATOM 0 H ASP A 44 2.802 -1.533 -11.306 1.00 0.00 H new ATOM 0 HA ASP A 44 4.652 -0.618 -13.416 1.00 0.00 H new ATOM 0 HB2 ASP A 44 3.092 1.116 -12.020 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.383 0.952 -10.846 1.00 0.00 H new ATOM 640 N GLY A 45 5.304 -2.157 -10.753 1.00 0.00 N ATOM 641 CA GLY A 45 6.383 -2.773 -9.985 1.00 0.00 C ATOM 642 C GLY A 45 6.825 -1.989 -8.757 1.00 0.00 C ATOM 643 O GLY A 45 7.980 -2.093 -8.347 1.00 0.00 O ATOM 0 H GLY A 45 4.378 -2.554 -10.595 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.063 -3.766 -9.668 1.00 0.00 H new ATOM 0 HA3 GLY A 45 7.243 -2.909 -10.640 1.00 0.00 H new ATOM 647 N SER A 46 5.933 -1.208 -8.164 1.00 0.00 N ATOM 648 CA SER A 46 6.305 -0.446 -6.970 1.00 0.00 C ATOM 649 C SER A 46 6.151 -1.310 -5.719 1.00 0.00 C ATOM 650 O SER A 46 5.160 -2.018 -5.572 1.00 0.00 O ATOM 651 CB SER A 46 5.451 0.818 -6.852 1.00 0.00 C ATOM 652 OG SER A 46 6.151 1.956 -7.323 1.00 0.00 O ATOM 0 H SER A 46 4.970 -1.083 -8.476 1.00 0.00 H new ATOM 0 HA SER A 46 7.350 -0.149 -7.062 1.00 0.00 H new ATOM 0 HB2 SER A 46 4.531 0.692 -7.422 1.00 0.00 H new ATOM 0 HB3 SER A 46 5.163 0.970 -5.812 1.00 0.00 H new ATOM 0 HG SER A 46 5.581 2.749 -7.238 1.00 0.00 H new ATOM 657 N LYS A 47 7.114 -1.203 -4.791 1.00 0.00 N ATOM 658 CA LYS A 47 7.075 -1.993 -3.555 1.00 0.00 C ATOM 659 C LYS A 47 7.034 -1.106 -2.321 1.00 0.00 C ATOM 660 O LYS A 47 7.595 -0.010 -2.312 1.00 0.00 O ATOM 661 CB LYS A 47 8.279 -2.927 -3.419 1.00 0.00 C ATOM 662 CG LYS A 47 8.319 -4.020 -4.471 1.00 0.00 C ATOM 663 CD LYS A 47 8.968 -5.286 -3.934 1.00 0.00 C ATOM 664 CE LYS A 47 10.439 -5.358 -4.305 1.00 0.00 C ATOM 665 NZ LYS A 47 11.300 -4.693 -3.287 1.00 0.00 N ATOM 0 H LYS A 47 7.920 -0.584 -4.873 1.00 0.00 H new ATOM 0 HA LYS A 47 6.163 -2.586 -3.623 1.00 0.00 H new ATOM 0 HB2 LYS A 47 9.194 -2.339 -3.483 1.00 0.00 H new ATOM 0 HB3 LYS A 47 8.263 -3.386 -2.430 1.00 0.00 H new ATOM 0 HG2 LYS A 47 7.306 -4.243 -4.805 1.00 0.00 H new ATOM 0 HG3 LYS A 47 8.871 -3.668 -5.342 1.00 0.00 H new ATOM 0 HD2 LYS A 47 8.863 -5.318 -2.850 1.00 0.00 H new ATOM 0 HD3 LYS A 47 8.449 -6.159 -4.330 1.00 0.00 H new ATOM 0 HE2 LYS A 47 10.737 -6.401 -4.408 1.00 0.00 H new ATOM 0 HE3 LYS A 47 10.593 -4.886 -5.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 12.297 -4.763 -3.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 11.032 -3.691 -3.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 11.173 -5.160 -2.366 1.00 0.00 H new ATOM 675 N GLY A 48 6.367 -1.586 -1.278 1.00 0.00 N ATOM 676 CA GLY A 48 6.286 -0.867 -0.019 1.00 0.00 C ATOM 677 C GLY A 48 5.189 -1.412 0.871 1.00 0.00 C ATOM 678 O GLY A 48 4.294 -2.104 0.388 1.00 0.00 O ATOM 0 H GLY A 48 5.872 -2.478 -1.283 1.00 0.00 H new ATOM 0 HA2 GLY A 48 7.242 -0.934 0.500 1.00 0.00 H new ATOM 0 HA3 GLY A 48 6.104 0.190 -0.215 1.00 0.00 H new ATOM 682 N LEU A 49 5.239 -1.125 2.172 1.00 0.00 N ATOM 683 CA LEU A 49 4.185 -1.609 3.041 1.00 0.00 C ATOM 684 C LEU A 49 2.977 -0.778 2.741 1.00 0.00 C ATOM 685 O LEU A 49 3.017 0.448 2.833 1.00 0.00 O ATOM 686 CB LEU A 49 4.524 -1.522 4.539 1.00 0.00 C ATOM 687 CG LEU A 49 6.005 -1.498 4.901 1.00 0.00 C ATOM 688 CD1 LEU A 49 6.780 -2.454 4.010 1.00 0.00 C ATOM 689 CD2 LEU A 49 6.542 -0.072 4.819 1.00 0.00 C ATOM 0 H LEU A 49 5.971 -0.580 2.627 1.00 0.00 H new ATOM 0 HA LEU A 49 4.027 -2.670 2.846 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.060 -0.622 4.942 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.063 -2.372 5.043 1.00 0.00 H new ATOM 0 HG LEU A 49 6.133 -1.837 5.929 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.836 -2.427 4.279 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.397 -3.466 4.143 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.663 -2.156 2.968 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.600 -0.066 5.079 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.416 0.307 3.805 1.00 0.00 H new ATOM 0 HD23 LEU A 49 5.994 0.564 5.514 1.00 0.00 H new ATOM 700 N PHE A 50 1.901 -1.429 2.390 1.00 0.00 N ATOM 701 CA PHE A 50 0.697 -0.727 2.017 1.00 0.00 C ATOM 702 C PHE A 50 -0.422 -1.000 2.994 1.00 0.00 C ATOM 703 O PHE A 50 -0.395 -1.980 3.737 1.00 0.00 O ATOM 704 CB PHE A 50 0.268 -1.107 0.599 1.00 0.00 C ATOM 705 CG PHE A 50 -0.018 -2.568 0.422 1.00 0.00 C ATOM 706 CD1 PHE A 50 1.000 -3.455 0.106 1.00 0.00 C ATOM 707 CD2 PHE A 50 -1.305 -3.054 0.566 1.00 0.00 C ATOM 708 CE1 PHE A 50 0.735 -4.800 -0.062 1.00 0.00 C ATOM 709 CE2 PHE A 50 -1.573 -4.398 0.401 1.00 0.00 C ATOM 710 CZ PHE A 50 -0.552 -5.270 0.086 1.00 0.00 C ATOM 0 H PHE A 50 1.831 -2.446 2.354 1.00 0.00 H new ATOM 0 HA PHE A 50 0.915 0.341 2.042 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -0.623 -0.538 0.335 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.052 -0.813 -0.098 1.00 0.00 H new ATOM 0 HD1 PHE A 50 2.010 -3.090 -0.010 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -2.109 -2.375 0.810 1.00 0.00 H new ATOM 0 HE1 PHE A 50 1.535 -5.482 -0.309 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -2.581 -4.766 0.518 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.761 -6.321 -0.045 1.00 0.00 H new ATOM 719 N PRO A 51 -1.427 -0.123 3.000 1.00 0.00 N ATOM 720 CA PRO A 51 -2.561 -0.244 3.884 1.00 0.00 C ATOM 721 C PRO A 51 -3.363 -1.502 3.637 1.00 0.00 C ATOM 722 O PRO A 51 -3.064 -2.324 2.772 1.00 0.00 O ATOM 723 CB PRO A 51 -3.444 0.972 3.600 1.00 0.00 C ATOM 724 CG PRO A 51 -2.611 1.892 2.776 1.00 0.00 C ATOM 725 CD PRO A 51 -1.554 1.048 2.112 1.00 0.00 C ATOM 0 HA PRO A 51 -2.215 -0.295 4.917 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -4.350 0.682 3.068 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -3.758 1.453 4.527 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -3.221 2.403 2.031 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -2.156 2.662 3.398 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.851 0.755 1.105 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -0.610 1.586 2.023 1.00 0.00 H new ATOM 730 N SER A 52 -4.388 -1.601 4.456 1.00 0.00 N ATOM 731 CA SER A 52 -5.259 -2.754 4.254 1.00 0.00 C ATOM 732 C SER A 52 -6.717 -2.409 4.116 1.00 0.00 C ATOM 733 O SER A 52 -7.496 -3.160 3.527 1.00 0.00 O ATOM 734 CB SER A 52 -4.986 -3.830 5.304 1.00 0.00 C ATOM 735 OG SER A 52 -6.131 -4.634 5.522 1.00 0.00 O ATOM 0 H SER A 52 -4.633 -0.960 5.210 1.00 0.00 H new ATOM 0 HA SER A 52 -5.002 -3.172 3.281 1.00 0.00 H new ATOM 0 HB2 SER A 52 -4.155 -4.456 4.979 1.00 0.00 H new ATOM 0 HB3 SER A 52 -4.684 -3.360 6.240 1.00 0.00 H new ATOM 0 HG SER A 52 -5.997 -5.513 5.110 1.00 0.00 H new ATOM 740 N ASN A 53 -7.087 -1.264 4.662 1.00 0.00 N ATOM 741 CA ASN A 53 -8.429 -0.756 4.558 1.00 0.00 C ATOM 742 C ASN A 53 -8.587 0.018 3.247 1.00 0.00 C ATOM 743 O ASN A 53 -9.694 0.146 2.723 1.00 0.00 O ATOM 744 CB ASN A 53 -8.750 0.130 5.763 1.00 0.00 C ATOM 745 CG ASN A 53 -7.744 1.249 5.942 1.00 0.00 C ATOM 746 OD1 ASN A 53 -6.644 1.206 5.389 1.00 0.00 O ATOM 747 ND2 ASN A 53 -8.116 2.259 6.720 1.00 0.00 N ATOM 0 H ASN A 53 -6.456 -0.663 5.191 1.00 0.00 H new ATOM 0 HA ASN A 53 -9.133 -1.588 4.554 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -9.746 0.556 5.642 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -8.773 -0.482 6.665 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -7.481 3.041 6.879 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -9.037 2.253 7.158 1.00 0.00 H new ATOM 753 N TYR A 54 -7.459 0.543 2.712 1.00 0.00 N ATOM 754 CA TYR A 54 -7.465 1.285 1.451 1.00 0.00 C ATOM 755 C TYR A 54 -7.456 0.303 0.258 1.00 0.00 C ATOM 756 O TYR A 54 -7.702 0.701 -0.881 1.00 0.00 O ATOM 757 CB TYR A 54 -6.248 2.236 1.327 1.00 0.00 C ATOM 758 CG TYR A 54 -6.472 3.670 1.747 1.00 0.00 C ATOM 759 CD1 TYR A 54 -6.732 3.976 3.070 1.00 0.00 C ATOM 760 CD2 TYR A 54 -6.372 4.723 0.836 1.00 0.00 C ATOM 761 CE1 TYR A 54 -6.893 5.279 3.478 1.00 0.00 C ATOM 762 CE2 TYR A 54 -6.537 6.029 1.238 1.00 0.00 C ATOM 763 CZ TYR A 54 -6.796 6.306 2.557 1.00 0.00 C ATOM 764 OH TYR A 54 -6.958 7.612 2.955 1.00 0.00 O ATOM 0 H TYR A 54 -6.538 0.460 3.143 1.00 0.00 H new ATOM 0 HA TYR A 54 -8.373 1.889 1.440 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -5.433 1.828 1.925 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -5.915 2.232 0.289 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -6.810 3.179 3.794 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -6.162 4.509 -0.202 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -7.095 5.500 4.516 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -6.463 6.832 0.519 1.00 0.00 H new ATOM 0 HH TYR A 54 -6.857 8.205 2.181 1.00 0.00 H new ATOM 773 N VAL A 55 -7.167 -0.994 0.535 1.00 0.00 N ATOM 774 CA VAL A 55 -7.072 -2.019 -0.523 1.00 0.00 C ATOM 775 C VAL A 55 -7.663 -3.371 -0.123 1.00 0.00 C ATOM 776 O VAL A 55 -7.771 -3.697 1.060 1.00 0.00 O ATOM 777 CB VAL A 55 -5.609 -2.325 -0.908 1.00 0.00 C ATOM 778 CG1 VAL A 55 -4.903 -1.078 -1.398 1.00 0.00 C ATOM 779 CG2 VAL A 55 -4.863 -2.970 0.253 1.00 0.00 C ATOM 0 H VAL A 55 -6.998 -1.348 1.477 1.00 0.00 H new ATOM 0 HA VAL A 55 -7.634 -1.580 -1.347 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.619 -3.040 -1.731 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.874 -1.322 -1.662 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -5.420 -0.688 -2.275 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.906 -0.325 -0.610 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.835 -3.175 -0.044 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -4.865 -2.294 1.108 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.355 -3.903 0.528 1.00 0.00 H new ATOM 789 N SER A 56 -8.038 -4.145 -1.132 1.00 0.00 N ATOM 790 CA SER A 56 -8.583 -5.484 -0.948 1.00 0.00 C ATOM 791 C SER A 56 -7.633 -6.532 -1.541 1.00 0.00 C ATOM 792 O SER A 56 -7.115 -6.348 -2.639 1.00 0.00 O ATOM 793 CB SER A 56 -9.926 -5.583 -1.641 1.00 0.00 C ATOM 794 OG SER A 56 -10.883 -6.242 -0.829 1.00 0.00 O ATOM 0 H SER A 56 -7.972 -3.860 -2.109 1.00 0.00 H new ATOM 0 HA SER A 56 -8.700 -5.671 0.119 1.00 0.00 H new ATOM 0 HB2 SER A 56 -10.284 -4.583 -1.888 1.00 0.00 H new ATOM 0 HB3 SER A 56 -9.812 -6.122 -2.581 1.00 0.00 H new ATOM 0 HG SER A 56 -11.739 -6.288 -1.304 1.00 0.00 H new ATOM 799 N LEU A 57 -7.458 -7.654 -0.836 1.00 0.00 N ATOM 800 CA LEU A 57 -6.558 -8.710 -1.320 1.00 0.00 C ATOM 801 C LEU A 57 -7.263 -9.620 -2.317 1.00 0.00 C ATOM 802 O LEU A 57 -8.368 -10.102 -2.065 1.00 0.00 O ATOM 803 CB LEU A 57 -6.037 -9.569 -0.168 1.00 0.00 C ATOM 804 CG LEU A 57 -5.092 -8.876 0.818 1.00 0.00 C ATOM 805 CD1 LEU A 57 -4.775 -9.796 1.989 1.00 0.00 C ATOM 806 CD2 LEU A 57 -3.804 -8.459 0.124 1.00 0.00 C ATOM 0 H LEU A 57 -7.916 -7.854 0.053 1.00 0.00 H new ATOM 0 HA LEU A 57 -5.722 -8.208 -1.807 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -6.893 -9.951 0.389 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.520 -10.431 -0.590 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.591 -7.984 1.195 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.102 -9.287 2.680 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -5.698 -10.057 2.507 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.297 -10.704 1.620 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.146 -7.969 0.842 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.307 -9.341 -0.280 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -4.035 -7.769 -0.687 1.00 0.00 H new ATOM 817 N GLY A 58 -6.614 -9.850 -3.449 1.00 0.00 N ATOM 818 CA GLY A 58 -7.184 -10.701 -4.475 1.00 0.00 C ATOM 819 C GLY A 58 -6.945 -12.180 -4.201 1.00 0.00 C ATOM 820 O GLY A 58 -7.206 -13.022 -5.060 1.00 0.00 O ATOM 0 H GLY A 58 -5.699 -9.461 -3.677 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.256 -10.515 -4.543 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -6.753 -10.439 -5.441 1.00 0.00 H new ATOM 824 N ASN A 59 -6.447 -12.500 -3.005 1.00 0.00 N ATOM 825 CA ASN A 59 -6.171 -13.882 -2.634 1.00 0.00 C ATOM 826 C ASN A 59 -6.305 -14.078 -1.127 1.00 0.00 C ATOM 827 O ASN A 59 -6.984 -14.998 -0.678 1.00 0.00 O ATOM 828 CB ASN A 59 -4.767 -14.285 -3.089 1.00 0.00 C ATOM 829 CG ASN A 59 -4.584 -15.789 -3.129 1.00 0.00 C ATOM 830 OD1 ASN A 59 -5.367 -16.538 -2.546 1.00 0.00 O ATOM 831 ND2 ASN A 59 -3.544 -16.240 -3.820 1.00 0.00 N ATOM 0 H ASN A 59 -6.228 -11.818 -2.279 1.00 0.00 H new ATOM 0 HA ASN A 59 -6.903 -14.518 -3.132 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -4.576 -13.872 -4.079 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -4.030 -13.850 -2.414 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -3.369 -17.243 -3.883 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -2.920 -15.583 -4.288 1.00 0.00 H new