USER MOD reduce.3.24.130724 H: found=0, std=0, add=420, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 418 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 37 THR OG1 : rot 180:sc= 0.0171 USER MOD Set 1.2: A 41 ASN : amide:sc= -4.09 K(o=-4.1,f=-5.1!) USER MOD Set 2.1: A 12 ASN : amide:sc= -0.539 K(o=-0.54,f=0.063) USER MOD Set 2.2: A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ 167:sc= 0 (180deg=-0.192) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc=0.000225 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -166:sc= -0.0474 (180deg=-0.332) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -130:sc= -0.399 (180deg=-1.96!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -1.83 K(o=-1.8,f=-9.4!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 LYS NZ :NH3+ -151:sc= -0.0268 (180deg=-1.31) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= 1.15 K(o=1.2,f=-0.057) USER MOD Single : A 42 LYS NZ :NH3+ 162:sc= -0.119 (180deg=-0.561) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.706 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0462 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.0164 K(o=-0.016,f=-2.4) USER MOD Single : A 50 ASN : amide:sc= 0 K(o=0,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.205 -0.797 0.468 1.00 25.25 N ATOM 2 CA ALA A 1 1.560 -0.202 -0.814 1.00 23.30 C ATOM 3 C ALA A 1 1.680 -1.267 -1.899 1.00 31.31 C ATOM 4 O ALA A 1 2.509 -1.157 -2.803 1.00 35.41 O ATOM 5 CB ALA A 1 2.861 0.578 -0.692 1.00 72.00 C ATOM 0 H1 ALA A 1 1.344 -0.098 1.225 1.00 25.25 H new ATOM 0 H2 ALA A 1 0.208 -1.094 0.449 1.00 25.25 H new ATOM 0 H3 ALA A 1 1.809 -1.624 0.646 1.00 25.25 H new ATOM 0 HA ALA A 1 0.763 0.484 -1.101 1.00 23.30 H new ATOM 0 HB1 ALA A 1 3.114 1.017 -1.657 1.00 72.00 H new ATOM 0 HB2 ALA A 1 2.742 1.370 0.047 1.00 72.00 H new ATOM 0 HB3 ALA A 1 3.660 -0.094 -0.378 1.00 72.00 H new ATOM 11 N LYS A 2 0.848 -2.299 -1.803 1.00 52.31 N ATOM 12 CA LYS A 2 0.859 -3.384 -2.776 1.00 61.44 C ATOM 13 C LYS A 2 -0.383 -3.336 -3.660 1.00 52.32 C ATOM 14 O LYS A 2 -1.465 -2.960 -3.207 1.00 43.13 O ATOM 15 CB LYS A 2 0.938 -4.736 -2.063 1.00 15.24 C ATOM 16 CG LYS A 2 2.342 -5.111 -1.623 1.00 1.45 C ATOM 17 CD LYS A 2 2.586 -6.605 -1.750 1.00 45.23 C ATOM 18 CE LYS A 2 4.045 -6.955 -1.499 1.00 43.41 C ATOM 19 NZ LYS A 2 4.192 -7.994 -0.443 1.00 65.22 N ATOM 0 H LYS A 2 0.157 -2.406 -1.060 1.00 52.31 H new ATOM 0 HA LYS A 2 1.738 -3.261 -3.408 1.00 61.44 H new ATOM 0 HB2 LYS A 2 0.286 -4.715 -1.190 1.00 15.24 H new ATOM 0 HB3 LYS A 2 0.556 -5.511 -2.728 1.00 15.24 H new ATOM 0 HG2 LYS A 2 3.070 -4.570 -2.227 1.00 1.45 H new ATOM 0 HG3 LYS A 2 2.494 -4.803 -0.589 1.00 1.45 H new ATOM 0 HD2 LYS A 2 1.955 -7.139 -1.040 1.00 45.23 H new ATOM 0 HD3 LYS A 2 2.297 -6.938 -2.747 1.00 45.23 H new ATOM 0 HE2 LYS A 2 4.497 -7.311 -2.424 1.00 43.41 H new ATOM 0 HE3 LYS A 2 4.588 -6.057 -1.204 1.00 43.41 H new ATOM 0 HZ1 LYS A 2 5.201 -8.205 -0.301 1.00 65.22 H new ATOM 0 HZ2 LYS A 2 3.783 -7.645 0.447 1.00 65.22 H new ATOM 0 HZ3 LYS A 2 3.695 -8.859 -0.736 1.00 65.22 H new ATOM 33 N TYR A 3 -0.221 -3.719 -4.922 1.00 33.14 N ATOM 34 CA TYR A 3 -1.330 -3.718 -5.869 1.00 22.11 C ATOM 35 C TYR A 3 -1.608 -5.127 -6.384 1.00 25.11 C ATOM 36 O TYR A 3 -0.690 -5.853 -6.770 1.00 14.04 O ATOM 37 CB TYR A 3 -1.025 -2.785 -7.042 1.00 63.31 C ATOM 38 CG TYR A 3 -0.757 -1.357 -6.626 1.00 4.41 C ATOM 39 CD1 TYR A 3 -1.793 -0.523 -6.225 1.00 41.32 C ATOM 40 CD2 TYR A 3 0.534 -0.841 -6.632 1.00 72.25 C ATOM 41 CE1 TYR A 3 -1.552 0.783 -5.845 1.00 15.40 C ATOM 42 CE2 TYR A 3 0.784 0.463 -6.252 1.00 51.34 C ATOM 43 CZ TYR A 3 -0.263 1.272 -5.860 1.00 24.30 C ATOM 44 OH TYR A 3 -0.019 2.572 -5.481 1.00 23.35 O ATOM 0 H TYR A 3 0.667 -4.034 -5.313 1.00 33.14 H new ATOM 0 HA TYR A 3 -2.218 -3.359 -5.349 1.00 22.11 H new ATOM 0 HB2 TYR A 3 -0.158 -3.166 -7.582 1.00 63.31 H new ATOM 0 HB3 TYR A 3 -1.865 -2.801 -7.736 1.00 63.31 H new ATOM 0 HD1 TYR A 3 -2.804 -0.902 -6.210 1.00 41.32 H new ATOM 0 HD2 TYR A 3 1.356 -1.471 -6.939 1.00 72.25 H new ATOM 0 HE1 TYR A 3 -2.370 1.418 -5.538 1.00 15.40 H new ATOM 0 HE2 TYR A 3 1.793 0.847 -6.262 1.00 51.34 H new ATOM 0 HH TYR A 3 0.941 2.757 -5.547 1.00 23.35 H new ATOM 54 N THR A 4 -2.881 -5.508 -6.388 1.00 32.43 N ATOM 55 CA THR A 4 -3.282 -6.830 -6.854 1.00 51.31 C ATOM 56 C THR A 4 -3.820 -6.770 -8.279 1.00 52.21 C ATOM 57 O THR A 4 -4.771 -6.043 -8.564 1.00 0.11 O ATOM 58 CB THR A 4 -4.355 -7.447 -5.938 1.00 31.33 C ATOM 59 OG1 THR A 4 -4.524 -6.639 -4.768 1.00 32.33 O ATOM 60 CG2 THR A 4 -3.971 -8.862 -5.532 1.00 21.21 C ATOM 0 H THR A 4 -3.653 -4.920 -6.074 1.00 32.43 H new ATOM 0 HA THR A 4 -2.391 -7.457 -6.831 1.00 51.31 H new ATOM 0 HB THR A 4 -5.294 -7.486 -6.490 1.00 31.33 H new ATOM 0 HG1 THR A 4 -5.209 -7.037 -4.192 1.00 32.33 H new ATOM 0 HG21 THR A 4 -4.744 -9.277 -4.885 1.00 21.21 H new ATOM 0 HG22 THR A 4 -3.872 -9.482 -6.423 1.00 21.21 H new ATOM 0 HG23 THR A 4 -3.022 -8.842 -4.996 1.00 21.21 H new ATOM 68 N GLY A 5 -3.206 -7.540 -9.172 1.00 22.11 N ATOM 69 CA GLY A 5 -3.638 -7.560 -10.557 1.00 50.11 C ATOM 70 C GLY A 5 -3.699 -8.964 -11.125 1.00 52.24 C ATOM 71 O GLY A 5 -3.089 -9.887 -10.586 1.00 73.51 O ATOM 0 H GLY A 5 -2.417 -8.151 -8.961 1.00 22.11 H new ATOM 0 HA2 GLY A 5 -4.622 -7.097 -10.634 1.00 50.11 H new ATOM 0 HA3 GLY A 5 -2.955 -6.958 -11.156 1.00 50.11 H new ATOM 75 N LYS A 6 -4.439 -9.127 -12.217 1.00 43.32 N ATOM 76 CA LYS A 6 -4.579 -10.428 -12.860 1.00 3.01 C ATOM 77 C LYS A 6 -3.999 -10.403 -14.270 1.00 64.44 C ATOM 78 O LYS A 6 -4.100 -9.400 -14.977 1.00 41.00 O ATOM 79 CB LYS A 6 -6.052 -10.839 -12.910 1.00 60.11 C ATOM 80 CG LYS A 6 -6.746 -10.782 -11.560 1.00 42.41 C ATOM 81 CD LYS A 6 -7.676 -9.584 -11.462 1.00 31.21 C ATOM 82 CE LYS A 6 -8.958 -9.808 -12.249 1.00 32.41 C ATOM 83 NZ LYS A 6 -9.170 -8.752 -13.277 1.00 22.10 N ATOM 0 H LYS A 6 -4.951 -8.373 -12.675 1.00 43.32 H new ATOM 0 HA LYS A 6 -4.024 -11.158 -12.271 1.00 3.01 H new ATOM 0 HB2 LYS A 6 -6.579 -10.188 -13.608 1.00 60.11 H new ATOM 0 HB3 LYS A 6 -6.124 -11.853 -13.304 1.00 60.11 H new ATOM 0 HG2 LYS A 6 -7.314 -11.699 -11.403 1.00 42.41 H new ATOM 0 HG3 LYS A 6 -5.999 -10.730 -10.768 1.00 42.41 H new ATOM 0 HD2 LYS A 6 -7.918 -9.395 -10.416 1.00 31.21 H new ATOM 0 HD3 LYS A 6 -7.168 -8.696 -11.837 1.00 31.21 H new ATOM 0 HE2 LYS A 6 -8.921 -10.784 -12.733 1.00 32.41 H new ATOM 0 HE3 LYS A 6 -9.806 -9.824 -11.565 1.00 32.41 H new ATOM 0 HZ1 LYS A 6 -10.054 -8.941 -13.791 1.00 22.10 H new ATOM 0 HZ2 LYS A 6 -9.231 -7.823 -12.813 1.00 22.10 H new ATOM 0 HZ3 LYS A 6 -8.373 -8.753 -13.946 1.00 22.10 H new ATOM 97 N CYS A 7 -3.392 -11.514 -14.675 1.00 63.11 N ATOM 98 CA CYS A 7 -2.796 -11.621 -16.002 1.00 12.15 C ATOM 99 C CYS A 7 -3.306 -12.862 -16.728 1.00 65.41 C ATOM 100 O CYS A 7 -3.905 -13.750 -16.120 1.00 63.00 O ATOM 101 CB CYS A 7 -1.271 -11.668 -15.896 1.00 64.12 C ATOM 102 SG CYS A 7 -0.598 -13.333 -15.591 1.00 65.11 S ATOM 0 H CYS A 7 -3.300 -12.353 -14.103 1.00 63.11 H new ATOM 0 HA CYS A 7 -3.086 -10.741 -16.576 1.00 12.15 H new ATOM 0 HB2 CYS A 7 -0.841 -11.277 -16.818 1.00 64.12 H new ATOM 0 HB3 CYS A 7 -0.953 -11.006 -15.091 1.00 64.12 H new ATOM 107 N THR A 8 -3.063 -12.918 -18.034 1.00 62.40 N ATOM 108 CA THR A 8 -3.497 -14.049 -18.844 1.00 61.43 C ATOM 109 C THR A 8 -2.304 -14.798 -19.428 1.00 1.33 C ATOM 110 O THR A 8 -1.248 -14.212 -19.670 1.00 73.21 O ATOM 111 CB THR A 8 -4.417 -13.597 -19.994 1.00 3.31 C ATOM 112 OG1 THR A 8 -4.398 -12.169 -20.103 1.00 31.00 O ATOM 113 CG2 THR A 8 -5.843 -14.075 -19.766 1.00 42.51 C ATOM 0 H THR A 8 -2.568 -12.193 -18.553 1.00 62.40 H new ATOM 0 HA THR A 8 -4.053 -14.715 -18.184 1.00 61.43 H new ATOM 0 HB THR A 8 -4.048 -14.037 -20.920 1.00 3.31 H new ATOM 0 HG1 THR A 8 -4.984 -11.889 -20.837 1.00 31.00 H new ATOM 0 HG21 THR A 8 -6.474 -13.744 -20.591 1.00 42.51 H new ATOM 0 HG22 THR A 8 -5.858 -15.164 -19.712 1.00 42.51 H new ATOM 0 HG23 THR A 8 -6.221 -13.661 -18.831 1.00 42.51 H new ATOM 121 N LYS A 9 -2.478 -16.096 -19.652 1.00 41.32 N ATOM 122 CA LYS A 9 -1.416 -16.925 -20.210 1.00 33.33 C ATOM 123 C LYS A 9 -1.278 -16.695 -21.711 1.00 62.42 C ATOM 124 O LYS A 9 -0.222 -16.945 -22.292 1.00 63.22 O ATOM 125 CB LYS A 9 -1.698 -18.404 -19.933 1.00 40.12 C ATOM 126 CG LYS A 9 -2.761 -19.000 -20.839 1.00 74.21 C ATOM 127 CD LYS A 9 -2.920 -20.493 -20.605 1.00 33.12 C ATOM 128 CE LYS A 9 -1.645 -21.249 -20.943 1.00 24.21 C ATOM 129 NZ LYS A 9 -1.190 -20.976 -22.334 1.00 41.34 N ATOM 0 H LYS A 9 -3.345 -16.597 -19.456 1.00 41.32 H new ATOM 0 HA LYS A 9 -0.479 -16.644 -19.730 1.00 33.33 H new ATOM 0 HB2 LYS A 9 -0.774 -18.970 -20.050 1.00 40.12 H new ATOM 0 HB3 LYS A 9 -2.012 -18.517 -18.895 1.00 40.12 H new ATOM 0 HG2 LYS A 9 -3.713 -18.500 -20.662 1.00 74.21 H new ATOM 0 HG3 LYS A 9 -2.495 -18.820 -21.881 1.00 74.21 H new ATOM 0 HD2 LYS A 9 -3.185 -20.673 -19.563 1.00 33.12 H new ATOM 0 HD3 LYS A 9 -3.741 -20.872 -21.213 1.00 33.12 H new ATOM 0 HE2 LYS A 9 -0.859 -20.967 -20.242 1.00 24.21 H new ATOM 0 HE3 LYS A 9 -1.814 -22.319 -20.820 1.00 24.21 H new ATOM 0 HZ1 LYS A 9 -0.470 -21.675 -22.607 1.00 41.34 H new ATOM 0 HZ2 LYS A 9 -2.000 -21.041 -22.983 1.00 41.34 H new ATOM 0 HZ3 LYS A 9 -0.782 -20.021 -22.385 1.00 41.34 H new ATOM 143 N SER A 10 -2.350 -16.217 -22.333 1.00 54.25 N ATOM 144 CA SER A 10 -2.349 -15.955 -23.768 1.00 63.30 C ATOM 145 C SER A 10 -1.718 -14.600 -24.072 1.00 64.15 C ATOM 146 O SER A 10 -0.878 -14.479 -24.965 1.00 54.12 O ATOM 147 CB SER A 10 -3.776 -16.001 -24.318 1.00 23.11 C ATOM 148 OG SER A 10 -3.980 -17.159 -25.109 1.00 54.21 O ATOM 0 H SER A 10 -3.231 -16.003 -21.866 1.00 54.25 H new ATOM 0 HA SER A 10 -1.756 -16.730 -24.253 1.00 63.30 H new ATOM 0 HB2 SER A 10 -4.488 -15.990 -23.493 1.00 23.11 H new ATOM 0 HB3 SER A 10 -3.968 -15.110 -24.916 1.00 23.11 H new ATOM 0 HG SER A 10 -4.900 -17.166 -25.447 1.00 54.21 H new ATOM 154 N LYS A 11 -2.128 -13.582 -23.324 1.00 23.04 N ATOM 155 CA LYS A 11 -1.603 -12.234 -23.510 1.00 74.43 C ATOM 156 C LYS A 11 -0.366 -12.008 -22.648 1.00 11.45 C ATOM 157 O LYS A 11 0.378 -11.050 -22.853 1.00 65.24 O ATOM 158 CB LYS A 11 -2.674 -11.196 -23.168 1.00 33.34 C ATOM 159 CG LYS A 11 -2.478 -9.865 -23.872 1.00 14.10 C ATOM 160 CD LYS A 11 -3.727 -9.002 -23.791 1.00 63.32 C ATOM 161 CE LYS A 11 -3.520 -7.657 -24.471 1.00 24.34 C ATOM 162 NZ LYS A 11 -4.732 -7.221 -25.217 1.00 43.35 N ATOM 0 H LYS A 11 -2.823 -13.665 -22.582 1.00 23.04 H new ATOM 0 HA LYS A 11 -1.319 -12.123 -24.556 1.00 74.43 H new ATOM 0 HB2 LYS A 11 -3.653 -11.596 -23.432 1.00 33.34 H new ATOM 0 HB3 LYS A 11 -2.677 -11.031 -22.091 1.00 33.34 H new ATOM 0 HG2 LYS A 11 -1.638 -9.335 -23.422 1.00 14.10 H new ATOM 0 HG3 LYS A 11 -2.222 -10.039 -24.917 1.00 14.10 H new ATOM 0 HD2 LYS A 11 -4.562 -9.523 -24.260 1.00 63.32 H new ATOM 0 HD3 LYS A 11 -3.995 -8.845 -22.746 1.00 63.32 H new ATOM 0 HE2 LYS A 11 -3.265 -6.907 -23.722 1.00 24.34 H new ATOM 0 HE3 LYS A 11 -2.675 -7.723 -25.157 1.00 24.34 H new ATOM 0 HZ1 LYS A 11 -4.551 -6.301 -25.666 1.00 43.35 H new ATOM 0 HZ2 LYS A 11 -4.961 -7.924 -25.948 1.00 43.35 H new ATOM 0 HZ3 LYS A 11 -5.532 -7.133 -24.558 1.00 43.35 H new ATOM 176 N ASN A 12 -0.153 -12.896 -21.682 1.00 4.30 N ATOM 177 CA ASN A 12 0.996 -12.792 -20.789 1.00 35.34 C ATOM 178 C ASN A 12 1.125 -11.378 -20.230 1.00 71.34 C ATOM 179 O ASN A 12 2.230 -10.895 -19.990 1.00 4.15 O ATOM 180 CB ASN A 12 2.279 -13.181 -21.526 1.00 55.11 C ATOM 181 CG ASN A 12 3.004 -14.332 -20.857 1.00 2.03 C ATOM 182 OD1 ASN A 12 2.547 -15.475 -20.895 1.00 45.41 O ATOM 183 ND2 ASN A 12 4.141 -14.035 -20.238 1.00 41.23 N ATOM 0 H ASN A 12 -0.760 -13.695 -21.498 1.00 4.30 H new ATOM 0 HA ASN A 12 0.841 -13.479 -19.957 1.00 35.34 H new ATOM 0 HB2 ASN A 12 2.036 -13.456 -22.552 1.00 55.11 H new ATOM 0 HB3 ASN A 12 2.942 -12.317 -21.576 1.00 55.11 H new ATOM 0 HD21 ASN A 12 4.673 -14.768 -19.769 1.00 41.23 H new ATOM 0 HD22 ASN A 12 4.482 -13.074 -20.232 1.00 41.23 H new ATOM 190 N GLU A 13 -0.013 -10.722 -20.027 1.00 50.32 N ATOM 191 CA GLU A 13 -0.026 -9.363 -19.498 1.00 32.25 C ATOM 192 C GLU A 13 -0.920 -9.269 -18.264 1.00 51.44 C ATOM 193 O GLU A 13 -2.016 -9.829 -18.234 1.00 32.04 O ATOM 194 CB GLU A 13 -0.507 -8.380 -20.567 1.00 14.15 C ATOM 195 CG GLU A 13 -0.527 -6.934 -20.099 1.00 64.23 C ATOM 196 CD GLU A 13 -1.585 -6.108 -20.803 1.00 52.42 C ATOM 197 OE1 GLU A 13 -2.784 -6.312 -20.519 1.00 41.24 O ATOM 198 OE2 GLU A 13 -1.214 -5.256 -21.638 1.00 31.00 O ATOM 0 H GLU A 13 -0.937 -11.109 -20.220 1.00 50.32 H new ATOM 0 HA GLU A 13 0.992 -9.103 -19.209 1.00 32.25 H new ATOM 0 HB2 GLU A 13 0.139 -8.461 -21.441 1.00 14.15 H new ATOM 0 HB3 GLU A 13 -1.510 -8.664 -20.885 1.00 14.15 H new ATOM 0 HG2 GLU A 13 -0.706 -6.906 -19.024 1.00 64.23 H new ATOM 0 HG3 GLU A 13 0.452 -6.487 -20.271 1.00 64.23 H new ATOM 205 N CYS A 14 -0.444 -8.556 -17.249 1.00 40.10 N ATOM 206 CA CYS A 14 -1.198 -8.388 -16.012 1.00 45.55 C ATOM 207 C CYS A 14 -1.941 -7.055 -16.006 1.00 3.35 C ATOM 208 O CYS A 14 -1.629 -6.153 -16.784 1.00 0.13 O ATOM 209 CB CYS A 14 -0.261 -8.468 -14.805 1.00 73.21 C ATOM 210 SG CYS A 14 -1.078 -8.997 -13.265 1.00 10.11 S ATOM 0 H CYS A 14 0.461 -8.085 -17.259 1.00 40.10 H new ATOM 0 HA CYS A 14 -1.930 -9.193 -15.949 1.00 45.55 H new ATOM 0 HB2 CYS A 14 0.548 -9.162 -15.032 1.00 73.21 H new ATOM 0 HB3 CYS A 14 0.193 -7.490 -14.646 1.00 73.21 H new ATOM 215 N LYS A 15 -2.925 -6.937 -15.121 1.00 73.31 N ATOM 216 CA LYS A 15 -3.713 -5.715 -15.010 1.00 70.40 C ATOM 217 C LYS A 15 -4.064 -5.425 -13.554 1.00 52.14 C ATOM 218 O LYS A 15 -4.686 -6.246 -12.880 1.00 30.10 O ATOM 219 CB LYS A 15 -4.993 -5.832 -15.841 1.00 42.20 C ATOM 220 CG LYS A 15 -6.017 -4.753 -15.535 1.00 40.21 C ATOM 221 CD LYS A 15 -5.519 -3.378 -15.948 1.00 4.14 C ATOM 222 CE LYS A 15 -6.452 -2.726 -16.956 1.00 13.01 C ATOM 223 NZ LYS A 15 -6.676 -3.593 -18.146 1.00 10.21 N ATOM 0 H LYS A 15 -3.196 -7.674 -14.470 1.00 73.31 H new ATOM 0 HA LYS A 15 -3.113 -4.889 -15.392 1.00 70.40 H new ATOM 0 HB2 LYS A 15 -4.735 -5.787 -16.899 1.00 42.20 H new ATOM 0 HB3 LYS A 15 -5.443 -6.809 -15.664 1.00 42.20 H new ATOM 0 HG2 LYS A 15 -6.948 -4.975 -16.056 1.00 40.21 H new ATOM 0 HG3 LYS A 15 -6.241 -4.755 -14.468 1.00 40.21 H new ATOM 0 HD2 LYS A 15 -5.432 -2.742 -15.067 1.00 4.14 H new ATOM 0 HD3 LYS A 15 -4.521 -3.465 -16.378 1.00 4.14 H new ATOM 0 HE2 LYS A 15 -7.408 -2.510 -16.479 1.00 13.01 H new ATOM 0 HE3 LYS A 15 -6.032 -1.772 -17.275 1.00 13.01 H new ATOM 0 HZ1 LYS A 15 -6.517 -3.041 -19.013 1.00 10.21 H new ATOM 0 HZ2 LYS A 15 -6.015 -4.395 -18.121 1.00 10.21 H new ATOM 0 HZ3 LYS A 15 -7.653 -3.949 -18.137 1.00 10.21 H new ATOM 237 N TYR A 16 -3.663 -4.252 -13.077 1.00 15.12 N ATOM 238 CA TYR A 16 -3.935 -3.854 -11.701 1.00 13.23 C ATOM 239 C TYR A 16 -4.408 -2.405 -11.636 1.00 42.30 C ATOM 240 O TYR A 16 -4.237 -1.640 -12.586 1.00 5.24 O ATOM 241 CB TYR A 16 -2.684 -4.033 -10.839 1.00 51.13 C ATOM 242 CG TYR A 16 -1.439 -3.426 -11.446 1.00 12.10 C ATOM 243 CD1 TYR A 16 -0.623 -4.166 -12.293 1.00 14.41 C ATOM 244 CD2 TYR A 16 -1.080 -2.112 -11.173 1.00 4.32 C ATOM 245 CE1 TYR A 16 0.515 -3.615 -12.849 1.00 22.23 C ATOM 246 CE2 TYR A 16 0.056 -1.553 -11.725 1.00 45.53 C ATOM 247 CZ TYR A 16 0.851 -2.308 -12.562 1.00 72.41 C ATOM 248 OH TYR A 16 1.983 -1.756 -13.115 1.00 4.11 O ATOM 0 H TYR A 16 -3.149 -3.560 -13.623 1.00 15.12 H new ATOM 0 HA TYR A 16 -4.729 -4.494 -11.315 1.00 13.23 H new ATOM 0 HB2 TYR A 16 -2.859 -3.582 -9.862 1.00 51.13 H new ATOM 0 HB3 TYR A 16 -2.516 -5.097 -10.674 1.00 51.13 H new ATOM 0 HD1 TYR A 16 -0.883 -5.189 -12.520 1.00 14.41 H new ATOM 0 HD2 TYR A 16 -1.700 -1.518 -10.518 1.00 4.32 H new ATOM 0 HE1 TYR A 16 1.139 -4.204 -13.505 1.00 22.23 H new ATOM 0 HE2 TYR A 16 0.321 -0.530 -11.502 1.00 45.53 H new ATOM 0 HH TYR A 16 2.075 -0.828 -12.813 1.00 4.11 H new ATOM 258 N LYS A 17 -5.004 -2.033 -10.508 1.00 24.41 N ATOM 259 CA LYS A 17 -5.500 -0.676 -10.315 1.00 73.22 C ATOM 260 C LYS A 17 -4.591 0.107 -9.373 1.00 54.24 C ATOM 261 O LYS A 17 -4.251 -0.365 -8.290 1.00 1.55 O ATOM 262 CB LYS A 17 -6.925 -0.707 -9.758 1.00 12.04 C ATOM 263 CG LYS A 17 -7.997 -0.509 -10.816 1.00 3.33 C ATOM 264 CD LYS A 17 -9.345 -1.031 -10.348 1.00 51.34 C ATOM 265 CE LYS A 17 -9.617 -2.429 -10.882 1.00 24.05 C ATOM 266 NZ LYS A 17 -9.581 -3.452 -9.800 1.00 2.23 N ATOM 0 H LYS A 17 -5.155 -2.654 -9.713 1.00 24.41 H new ATOM 0 HA LYS A 17 -5.506 -0.176 -11.284 1.00 73.22 H new ATOM 0 HB2 LYS A 17 -7.090 -1.662 -9.260 1.00 12.04 H new ATOM 0 HB3 LYS A 17 -7.027 0.070 -9.000 1.00 12.04 H new ATOM 0 HG2 LYS A 17 -8.080 0.551 -11.057 1.00 3.33 H new ATOM 0 HG3 LYS A 17 -7.705 -1.023 -11.732 1.00 3.33 H new ATOM 0 HD2 LYS A 17 -9.373 -1.045 -9.258 1.00 51.34 H new ATOM 0 HD3 LYS A 17 -10.133 -0.354 -10.678 1.00 51.34 H new ATOM 0 HE2 LYS A 17 -10.592 -2.449 -11.368 1.00 24.05 H new ATOM 0 HE3 LYS A 17 -8.877 -2.678 -11.642 1.00 24.05 H new ATOM 0 HZ1 LYS A 17 -9.771 -4.391 -10.204 1.00 2.23 H new ATOM 0 HZ2 LYS A 17 -8.642 -3.451 -9.352 1.00 2.23 H new ATOM 0 HZ3 LYS A 17 -10.305 -3.229 -9.087 1.00 2.23 H new ATOM 280 N ASN A 18 -4.203 1.307 -9.794 1.00 75.35 N ATOM 281 CA ASN A 18 -3.335 2.156 -8.988 1.00 23.25 C ATOM 282 C ASN A 18 -4.124 2.842 -7.876 1.00 61.44 C ATOM 283 O ASN A 18 -5.350 2.747 -7.823 1.00 12.32 O ATOM 284 CB ASN A 18 -2.653 3.206 -9.867 1.00 71.12 C ATOM 285 CG ASN A 18 -3.650 4.045 -10.644 1.00 23.32 C ATOM 286 OD1 ASN A 18 -4.784 4.242 -10.208 1.00 51.42 O ATOM 287 ND2 ASN A 18 -3.229 4.542 -11.801 1.00 12.20 N ATOM 0 H ASN A 18 -4.477 1.713 -10.689 1.00 75.35 H new ATOM 0 HA ASN A 18 -2.573 1.524 -8.532 1.00 23.25 H new ATOM 0 HB2 ASN A 18 -2.042 3.858 -9.242 1.00 71.12 H new ATOM 0 HB3 ASN A 18 -1.978 2.709 -10.564 1.00 71.12 H new ATOM 0 HD21 ASN A 18 -3.855 5.114 -12.368 1.00 12.20 H new ATOM 0 HD22 ASN A 18 -2.280 4.352 -12.122 1.00 12.20 H new ATOM 294 N ASP A 19 -3.412 3.532 -6.992 1.00 71.23 N ATOM 295 CA ASP A 19 -4.045 4.235 -5.883 1.00 14.31 C ATOM 296 C ASP A 19 -5.058 5.256 -6.394 1.00 21.33 C ATOM 297 O ASP A 19 -5.976 5.647 -5.674 1.00 74.12 O ATOM 298 CB ASP A 19 -2.989 4.932 -5.024 1.00 13.43 C ATOM 299 CG ASP A 19 -3.598 5.696 -3.864 1.00 52.45 C ATOM 300 OD1 ASP A 19 -4.364 5.087 -3.090 1.00 34.32 O ATOM 301 OD2 ASP A 19 -3.309 6.904 -3.732 1.00 53.44 O ATOM 0 H ASP A 19 -2.396 3.619 -7.022 1.00 71.23 H new ATOM 0 HA ASP A 19 -4.572 3.501 -5.273 1.00 14.31 H new ATOM 0 HB2 ASP A 19 -2.290 4.189 -4.639 1.00 13.43 H new ATOM 0 HB3 ASP A 19 -2.414 5.619 -5.646 1.00 13.43 H new ATOM 306 N ALA A 20 -4.882 5.683 -7.640 1.00 14.23 N ATOM 307 CA ALA A 20 -5.781 6.657 -8.247 1.00 1.21 C ATOM 308 C ALA A 20 -7.099 6.008 -8.655 1.00 51.11 C ATOM 309 O ALA A 20 -8.047 6.693 -9.037 1.00 34.35 O ATOM 310 CB ALA A 20 -5.117 7.310 -9.450 1.00 63.32 C ATOM 0 H ALA A 20 -4.126 5.370 -8.249 1.00 14.23 H new ATOM 0 HA ALA A 20 -5.999 7.425 -7.505 1.00 1.21 H new ATOM 0 HB1 ALA A 20 -5.800 8.035 -9.893 1.00 63.32 H new ATOM 0 HB2 ALA A 20 -4.206 7.817 -9.132 1.00 63.32 H new ATOM 0 HB3 ALA A 20 -4.869 6.547 -10.188 1.00 63.32 H new ATOM 316 N GLY A 21 -7.151 4.682 -8.573 1.00 71.01 N ATOM 317 CA GLY A 21 -8.358 3.963 -8.938 1.00 64.13 C ATOM 318 C GLY A 21 -8.369 3.553 -10.398 1.00 1.14 C ATOM 319 O GLY A 21 -9.141 2.683 -10.800 1.00 54.02 O ATOM 0 H GLY A 21 -6.379 4.093 -8.260 1.00 71.01 H new ATOM 0 HA2 GLY A 21 -8.451 3.075 -8.313 1.00 64.13 H new ATOM 0 HA3 GLY A 21 -9.226 4.589 -8.733 1.00 64.13 H new ATOM 323 N LYS A 22 -7.511 4.182 -11.194 1.00 30.12 N ATOM 324 CA LYS A 22 -7.424 3.879 -12.617 1.00 54.04 C ATOM 325 C LYS A 22 -6.896 2.466 -12.842 1.00 32.22 C ATOM 326 O LYS A 22 -6.146 1.936 -12.022 1.00 32.21 O ATOM 327 CB LYS A 22 -6.518 4.891 -13.321 1.00 41.50 C ATOM 328 CG LYS A 22 -7.264 6.091 -13.878 1.00 42.53 C ATOM 329 CD LYS A 22 -6.820 6.415 -15.295 1.00 53.02 C ATOM 330 CE LYS A 22 -5.773 7.518 -15.313 1.00 61.22 C ATOM 331 NZ LYS A 22 -4.416 6.989 -15.626 1.00 13.30 N ATOM 0 H LYS A 22 -6.866 4.905 -10.877 1.00 30.12 H new ATOM 0 HA LYS A 22 -8.427 3.944 -13.038 1.00 54.04 H new ATOM 0 HB2 LYS A 22 -5.761 5.239 -12.618 1.00 41.50 H new ATOM 0 HB3 LYS A 22 -5.992 4.391 -14.134 1.00 41.50 H new ATOM 0 HG2 LYS A 22 -8.335 5.891 -13.868 1.00 42.53 H new ATOM 0 HG3 LYS A 22 -7.095 6.956 -13.236 1.00 42.53 H new ATOM 0 HD2 LYS A 22 -6.414 5.519 -15.764 1.00 53.02 H new ATOM 0 HD3 LYS A 22 -7.683 6.721 -15.887 1.00 53.02 H new ATOM 0 HE2 LYS A 22 -6.050 8.269 -16.053 1.00 61.22 H new ATOM 0 HE3 LYS A 22 -5.754 8.017 -14.344 1.00 61.22 H new ATOM 0 HZ1 LYS A 22 -3.731 7.771 -15.629 1.00 13.30 H new ATOM 0 HZ2 LYS A 22 -4.141 6.290 -14.906 1.00 13.30 H new ATOM 0 HZ3 LYS A 22 -4.428 6.535 -16.562 1.00 13.30 H new ATOM 345 N ASP A 23 -7.291 1.862 -13.957 1.00 70.12 N ATOM 346 CA ASP A 23 -6.855 0.511 -14.291 1.00 20.24 C ATOM 347 C ASP A 23 -5.653 0.544 -15.229 1.00 71.24 C ATOM 348 O ASP A 23 -5.724 1.096 -16.328 1.00 2.42 O ATOM 349 CB ASP A 23 -8.000 -0.273 -14.935 1.00 24.13 C ATOM 350 CG ASP A 23 -9.313 -0.087 -14.202 1.00 14.25 C ATOM 351 OD1 ASP A 23 -9.984 0.939 -14.438 1.00 52.35 O ATOM 352 OD2 ASP A 23 -9.670 -0.967 -13.390 1.00 54.31 O ATOM 0 H ASP A 23 -7.913 2.287 -14.645 1.00 70.12 H new ATOM 0 HA ASP A 23 -6.558 0.013 -13.368 1.00 20.24 H new ATOM 0 HB2 ASP A 23 -8.117 0.046 -15.971 1.00 24.13 H new ATOM 0 HB3 ASP A 23 -7.745 -1.333 -14.954 1.00 24.13 H new ATOM 357 N THR A 24 -4.548 -0.051 -14.790 1.00 13.24 N ATOM 358 CA THR A 24 -3.330 -0.088 -15.589 1.00 12.32 C ATOM 359 C THR A 24 -2.925 -1.522 -15.908 1.00 73.31 C ATOM 360 O THR A 24 -2.946 -2.392 -15.037 1.00 72.33 O ATOM 361 CB THR A 24 -2.164 0.614 -14.868 1.00 41.51 C ATOM 362 OG1 THR A 24 -2.649 1.751 -14.144 1.00 24.43 O ATOM 363 CG2 THR A 24 -1.101 1.056 -15.862 1.00 42.44 C ATOM 0 H THR A 24 -4.472 -0.514 -13.884 1.00 13.24 H new ATOM 0 HA THR A 24 -3.545 0.441 -16.517 1.00 12.32 H new ATOM 0 HB THR A 24 -1.716 -0.096 -14.172 1.00 41.51 H new ATOM 0 HG1 THR A 24 -1.902 2.191 -13.687 1.00 24.43 H new ATOM 0 HG21 THR A 24 -0.288 1.549 -15.330 1.00 42.44 H new ATOM 0 HG22 THR A 24 -0.713 0.185 -16.391 1.00 42.44 H new ATOM 0 HG23 THR A 24 -1.539 1.751 -16.579 1.00 42.44 H new ATOM 371 N PHE A 25 -2.556 -1.763 -17.162 1.00 13.21 N ATOM 372 CA PHE A 25 -2.146 -3.093 -17.596 1.00 74.23 C ATOM 373 C PHE A 25 -0.701 -3.084 -18.086 1.00 32.21 C ATOM 374 O PHE A 25 -0.290 -2.187 -18.823 1.00 31.41 O ATOM 375 CB PHE A 25 -3.070 -3.597 -18.707 1.00 60.22 C ATOM 376 CG PHE A 25 -3.268 -2.606 -19.818 1.00 42.11 C ATOM 377 CD1 PHE A 25 -2.337 -2.494 -20.838 1.00 52.04 C ATOM 378 CD2 PHE A 25 -4.384 -1.786 -19.842 1.00 13.33 C ATOM 379 CE1 PHE A 25 -2.516 -1.583 -21.862 1.00 74.15 C ATOM 380 CE2 PHE A 25 -4.569 -0.873 -20.863 1.00 71.32 C ATOM 381 CZ PHE A 25 -3.633 -0.771 -21.874 1.00 54.02 C ATOM 0 H PHE A 25 -2.533 -1.054 -17.895 1.00 13.21 H new ATOM 0 HA PHE A 25 -2.217 -3.765 -16.741 1.00 74.23 H new ATOM 0 HB2 PHE A 25 -2.658 -4.517 -19.121 1.00 60.22 H new ATOM 0 HB3 PHE A 25 -4.040 -3.847 -18.277 1.00 60.22 H new ATOM 0 HD1 PHE A 25 -1.461 -3.126 -20.833 1.00 52.04 H new ATOM 0 HD2 PHE A 25 -5.118 -1.861 -19.054 1.00 13.33 H new ATOM 0 HE1 PHE A 25 -1.783 -1.506 -22.652 1.00 74.15 H new ATOM 0 HE2 PHE A 25 -5.444 -0.240 -20.870 1.00 71.32 H new ATOM 0 HZ PHE A 25 -3.775 -0.058 -22.672 1.00 54.02 H new ATOM 391 N ILE A 26 0.064 -4.088 -17.671 1.00 1.25 N ATOM 392 CA ILE A 26 1.463 -4.196 -18.067 1.00 34.12 C ATOM 393 C ILE A 26 1.825 -5.635 -18.417 1.00 31.32 C ATOM 394 O ILE A 26 1.378 -6.577 -17.761 1.00 64.03 O ATOM 395 CB ILE A 26 2.403 -3.698 -16.954 1.00 3.13 C ATOM 396 CG1 ILE A 26 3.821 -3.512 -17.499 1.00 54.42 C ATOM 397 CG2 ILE A 26 2.403 -4.672 -15.785 1.00 64.00 C ATOM 398 CD1 ILE A 26 4.395 -2.138 -17.233 1.00 53.41 C ATOM 0 H ILE A 26 -0.261 -4.838 -17.061 1.00 1.25 H new ATOM 0 HA ILE A 26 1.591 -3.567 -18.948 1.00 34.12 H new ATOM 0 HB ILE A 26 2.041 -2.733 -16.598 1.00 3.13 H new ATOM 0 HG12 ILE A 26 4.474 -4.262 -17.053 1.00 54.42 H new ATOM 0 HG13 ILE A 26 3.815 -3.693 -18.574 1.00 54.42 H new ATOM 0 HG21 ILE A 26 3.072 -4.306 -15.006 1.00 64.00 H new ATOM 0 HG22 ILE A 26 1.393 -4.759 -15.384 1.00 64.00 H new ATOM 0 HG23 ILE A 26 2.744 -5.650 -16.126 1.00 64.00 H new ATOM 0 HD11 ILE A 26 5.402 -2.078 -17.647 1.00 53.41 H new ATOM 0 HD12 ILE A 26 3.764 -1.383 -17.702 1.00 53.41 H new ATOM 0 HD13 ILE A 26 4.433 -1.962 -16.158 1.00 53.41 H new ATOM 410 N LYS A 27 2.639 -5.799 -19.454 1.00 22.11 N ATOM 411 CA LYS A 27 3.066 -7.123 -19.891 1.00 33.21 C ATOM 412 C LYS A 27 3.960 -7.779 -18.844 1.00 65.44 C ATOM 413 O LYS A 27 4.673 -7.098 -18.106 1.00 71.05 O ATOM 414 CB LYS A 27 3.809 -7.028 -21.225 1.00 51.42 C ATOM 415 CG LYS A 27 4.865 -5.936 -21.256 1.00 71.35 C ATOM 416 CD LYS A 27 4.401 -4.734 -22.062 1.00 60.42 C ATOM 417 CE LYS A 27 5.479 -3.664 -22.137 1.00 11.10 C ATOM 418 NZ LYS A 27 5.505 -2.995 -23.467 1.00 63.44 N ATOM 0 H LYS A 27 3.017 -5.031 -20.008 1.00 22.11 H new ATOM 0 HA LYS A 27 2.177 -7.739 -20.021 1.00 33.21 H new ATOM 0 HB2 LYS A 27 4.283 -7.986 -21.436 1.00 51.42 H new ATOM 0 HB3 LYS A 27 3.087 -6.847 -22.021 1.00 51.42 H new ATOM 0 HG2 LYS A 27 5.098 -5.625 -20.238 1.00 71.35 H new ATOM 0 HG3 LYS A 27 5.785 -6.331 -21.687 1.00 71.35 H new ATOM 0 HD2 LYS A 27 4.132 -5.052 -23.069 1.00 60.42 H new ATOM 0 HD3 LYS A 27 3.502 -4.316 -21.609 1.00 60.42 H new ATOM 0 HE2 LYS A 27 5.307 -2.920 -21.359 1.00 11.10 H new ATOM 0 HE3 LYS A 27 6.452 -4.114 -21.938 1.00 11.10 H new ATOM 0 HZ1 LYS A 27 6.253 -2.273 -23.478 1.00 63.44 H new ATOM 0 HZ2 LYS A 27 5.695 -3.701 -24.207 1.00 63.44 H new ATOM 0 HZ3 LYS A 27 4.585 -2.544 -23.647 1.00 63.44 H new ATOM 432 N CYS A 28 3.920 -9.106 -18.786 1.00 62.42 N ATOM 433 CA CYS A 28 4.728 -9.855 -17.831 1.00 73.41 C ATOM 434 C CYS A 28 5.990 -10.398 -18.494 1.00 63.33 C ATOM 435 O CYS A 28 6.064 -10.551 -19.714 1.00 25.23 O ATOM 436 CB CYS A 28 3.915 -11.007 -17.237 1.00 31.22 C ATOM 437 SG CYS A 28 3.203 -10.648 -15.599 1.00 3.41 S ATOM 0 H CYS A 28 3.336 -9.685 -19.390 1.00 62.42 H new ATOM 0 HA CYS A 28 5.023 -9.176 -17.031 1.00 73.41 H new ATOM 0 HB2 CYS A 28 3.108 -11.260 -17.924 1.00 31.22 H new ATOM 0 HB3 CYS A 28 4.555 -11.886 -17.159 1.00 31.22 H new ATOM 442 N PRO A 29 7.008 -10.697 -17.673 1.00 70.32 N ATOM 443 CA PRO A 29 8.286 -11.229 -18.157 1.00 53.51 C ATOM 444 C PRO A 29 8.160 -12.655 -18.680 1.00 35.52 C ATOM 445 O PRO A 29 7.388 -13.456 -18.150 1.00 43.13 O ATOM 446 CB PRO A 29 9.179 -11.191 -16.914 1.00 73.25 C ATOM 447 CG PRO A 29 8.233 -11.261 -15.766 1.00 14.32 C ATOM 448 CD PRO A 29 6.989 -10.540 -16.209 1.00 64.32 C ATOM 0 HA PRO A 29 8.676 -10.653 -18.996 1.00 53.51 H new ATOM 0 HB2 PRO A 29 9.878 -12.028 -16.903 1.00 73.25 H new ATOM 0 HB3 PRO A 29 9.774 -10.278 -16.882 1.00 73.25 H new ATOM 0 HG2 PRO A 29 8.012 -12.296 -15.505 1.00 14.32 H new ATOM 0 HG3 PRO A 29 8.660 -10.793 -14.879 1.00 14.32 H new ATOM 0 HD2 PRO A 29 6.093 -10.978 -15.769 1.00 64.32 H new ATOM 0 HD3 PRO A 29 7.007 -9.490 -15.917 1.00 64.32 H new ATOM 456 N LYS A 30 8.922 -12.968 -19.722 1.00 21.51 N ATOM 457 CA LYS A 30 8.898 -14.300 -20.316 1.00 53.20 C ATOM 458 C LYS A 30 9.870 -15.233 -19.601 1.00 40.41 C ATOM 459 O LYS A 30 10.115 -16.353 -20.050 1.00 41.51 O ATOM 460 CB LYS A 30 9.248 -14.223 -21.804 1.00 23.23 C ATOM 461 CG LYS A 30 8.542 -15.269 -22.650 1.00 4.15 C ATOM 462 CD LYS A 30 7.926 -14.655 -23.895 1.00 74.12 C ATOM 463 CE LYS A 30 6.413 -14.552 -23.775 1.00 51.02 C ATOM 464 NZ LYS A 30 6.001 -13.401 -22.924 1.00 61.34 N ATOM 0 H LYS A 30 9.565 -12.317 -20.173 1.00 21.51 H new ATOM 0 HA LYS A 30 7.891 -14.702 -20.206 1.00 53.20 H new ATOM 0 HB2 LYS A 30 8.992 -13.232 -22.178 1.00 23.23 H new ATOM 0 HB3 LYS A 30 10.325 -14.339 -21.922 1.00 23.23 H new ATOM 0 HG2 LYS A 30 9.252 -16.045 -22.938 1.00 4.15 H new ATOM 0 HG3 LYS A 30 7.764 -15.752 -22.059 1.00 4.15 H new ATOM 0 HD2 LYS A 30 8.347 -13.663 -24.060 1.00 74.12 H new ATOM 0 HD3 LYS A 30 8.183 -15.259 -24.765 1.00 74.12 H new ATOM 0 HE2 LYS A 30 5.976 -14.444 -24.768 1.00 51.02 H new ATOM 0 HE3 LYS A 30 6.019 -15.476 -23.352 1.00 51.02 H new ATOM 0 HZ1 LYS A 30 4.963 -13.365 -22.867 1.00 61.34 H new ATOM 0 HZ2 LYS A 30 6.396 -13.516 -21.969 1.00 61.34 H new ATOM 0 HZ3 LYS A 30 6.355 -12.517 -23.341 1.00 61.34 H new ATOM 478 N PHE A 31 10.420 -14.764 -18.486 1.00 23.42 N ATOM 479 CA PHE A 31 11.366 -15.557 -17.708 1.00 75.24 C ATOM 480 C PHE A 31 10.637 -16.604 -16.871 1.00 24.51 C ATOM 481 O PHE A 31 9.527 -16.371 -16.394 1.00 75.03 O ATOM 482 CB PHE A 31 12.198 -14.650 -16.800 1.00 65.51 C ATOM 483 CG PHE A 31 13.284 -13.909 -17.526 1.00 43.02 C ATOM 484 CD1 PHE A 31 14.346 -14.592 -18.096 1.00 24.40 C ATOM 485 CD2 PHE A 31 13.243 -12.529 -17.639 1.00 54.35 C ATOM 486 CE1 PHE A 31 15.347 -13.912 -18.764 1.00 22.41 C ATOM 487 CE2 PHE A 31 14.240 -11.843 -18.307 1.00 23.23 C ATOM 488 CZ PHE A 31 15.293 -12.536 -18.871 1.00 25.35 C ATOM 0 H PHE A 31 10.227 -13.839 -18.101 1.00 23.42 H new ATOM 0 HA PHE A 31 12.030 -16.071 -18.403 1.00 75.24 H new ATOM 0 HB2 PHE A 31 11.538 -13.930 -16.316 1.00 65.51 H new ATOM 0 HB3 PHE A 31 12.646 -15.253 -16.010 1.00 65.51 H new ATOM 0 HD1 PHE A 31 14.392 -15.668 -18.018 1.00 24.40 H new ATOM 0 HD2 PHE A 31 12.422 -11.982 -17.200 1.00 54.35 H new ATOM 0 HE1 PHE A 31 16.171 -14.456 -19.202 1.00 22.41 H new ATOM 0 HE2 PHE A 31 14.196 -10.767 -18.388 1.00 23.23 H new ATOM 0 HZ PHE A 31 16.073 -12.003 -19.395 1.00 25.35 H new ATOM 498 N ASP A 32 11.271 -17.759 -16.697 1.00 2.13 N ATOM 499 CA ASP A 32 10.685 -18.843 -15.917 1.00 2.24 C ATOM 500 C ASP A 32 10.434 -18.402 -14.478 1.00 33.51 C ATOM 501 O ASP A 32 9.653 -19.022 -13.756 1.00 65.13 O ATOM 502 CB ASP A 32 11.602 -20.067 -15.936 1.00 10.13 C ATOM 503 CG ASP A 32 13.058 -19.703 -15.719 1.00 33.42 C ATOM 504 OD1 ASP A 32 13.345 -18.942 -14.771 1.00 73.01 O ATOM 505 OD2 ASP A 32 13.910 -20.181 -16.496 1.00 42.12 O ATOM 0 H ASP A 32 12.191 -17.968 -17.086 1.00 2.13 H new ATOM 0 HA ASP A 32 9.729 -19.108 -16.369 1.00 2.24 H new ATOM 0 HB2 ASP A 32 11.286 -20.766 -15.162 1.00 10.13 H new ATOM 0 HB3 ASP A 32 11.497 -20.581 -16.892 1.00 10.13 H new ATOM 510 N ASN A 33 11.101 -17.329 -14.068 1.00 3.14 N ATOM 511 CA ASN A 33 10.951 -16.807 -12.714 1.00 44.42 C ATOM 512 C ASN A 33 9.568 -16.195 -12.517 1.00 74.14 C ATOM 513 O ASN A 33 9.014 -16.225 -11.418 1.00 53.02 O ATOM 514 CB ASN A 33 12.030 -15.760 -12.427 1.00 15.31 C ATOM 515 CG ASN A 33 12.347 -15.647 -10.948 1.00 73.22 C ATOM 516 OD1 ASN A 33 12.968 -16.537 -10.366 1.00 14.52 O ATOM 517 ND2 ASN A 33 11.920 -14.550 -10.334 1.00 21.14 N ATOM 0 H ASN A 33 11.751 -16.804 -14.653 1.00 3.14 H new ATOM 0 HA ASN A 33 11.064 -17.637 -12.016 1.00 44.42 H new ATOM 0 HB2 ASN A 33 12.938 -16.019 -12.972 1.00 15.31 H new ATOM 0 HB3 ASN A 33 11.700 -14.790 -12.800 1.00 15.31 H new ATOM 0 HD21 ASN A 33 12.103 -14.418 -9.339 1.00 21.14 H new ATOM 0 HD22 ASN A 33 11.409 -13.839 -10.857 1.00 21.14 H new ATOM 524 N LYS A 34 9.014 -15.641 -13.590 1.00 53.24 N ATOM 525 CA LYS A 34 7.694 -15.023 -13.538 1.00 72.42 C ATOM 526 C LYS A 34 7.024 -15.055 -14.908 1.00 74.20 C ATOM 527 O LYS A 34 7.577 -14.566 -15.893 1.00 50.11 O ATOM 528 CB LYS A 34 7.803 -13.579 -13.046 1.00 1.44 C ATOM 529 CG LYS A 34 8.220 -13.462 -11.590 1.00 24.32 C ATOM 530 CD LYS A 34 8.374 -12.011 -11.168 1.00 41.40 C ATOM 531 CE LYS A 34 9.676 -11.416 -11.682 1.00 2.30 C ATOM 532 NZ LYS A 34 9.455 -10.125 -12.390 1.00 53.42 N ATOM 0 H LYS A 34 9.459 -15.607 -14.507 1.00 53.24 H new ATOM 0 HA LYS A 34 7.081 -15.593 -12.840 1.00 72.42 H new ATOM 0 HB2 LYS A 34 8.524 -13.046 -13.666 1.00 1.44 H new ATOM 0 HB3 LYS A 34 6.841 -13.085 -13.180 1.00 1.44 H new ATOM 0 HG2 LYS A 34 7.477 -13.949 -10.958 1.00 24.32 H new ATOM 0 HG3 LYS A 34 9.162 -13.988 -11.437 1.00 24.32 H new ATOM 0 HD2 LYS A 34 7.533 -11.430 -11.546 1.00 41.40 H new ATOM 0 HD3 LYS A 34 8.346 -11.942 -10.081 1.00 41.40 H new ATOM 0 HE2 LYS A 34 10.358 -11.260 -10.847 1.00 2.30 H new ATOM 0 HE3 LYS A 34 10.156 -12.123 -12.358 1.00 2.30 H new ATOM 0 HZ1 LYS A 34 10.191 -9.995 -13.114 1.00 53.42 H new ATOM 0 HZ2 LYS A 34 8.520 -10.134 -12.845 1.00 53.42 H new ATOM 0 HZ3 LYS A 34 9.500 -9.342 -11.707 1.00 53.42 H new ATOM 546 N LYS A 35 5.828 -15.633 -14.964 1.00 3.24 N ATOM 547 CA LYS A 35 5.080 -15.726 -16.212 1.00 25.23 C ATOM 548 C LYS A 35 3.627 -16.106 -15.948 1.00 30.31 C ATOM 549 O LYS A 35 3.231 -16.331 -14.804 1.00 1.23 O ATOM 550 CB LYS A 35 5.727 -16.755 -17.142 1.00 20.21 C ATOM 551 CG LYS A 35 6.605 -16.137 -18.216 1.00 71.12 C ATOM 552 CD LYS A 35 6.890 -17.122 -19.338 1.00 3.41 C ATOM 553 CE LYS A 35 7.626 -18.351 -18.827 1.00 1.22 C ATOM 554 NZ LYS A 35 8.247 -19.126 -19.936 1.00 22.40 N ATOM 0 H LYS A 35 5.356 -16.044 -14.159 1.00 3.24 H new ATOM 0 HA LYS A 35 5.099 -14.748 -16.693 1.00 25.23 H new ATOM 0 HB2 LYS A 35 6.326 -17.444 -16.547 1.00 20.21 H new ATOM 0 HB3 LYS A 35 4.944 -17.344 -17.619 1.00 20.21 H new ATOM 0 HG2 LYS A 35 6.115 -15.252 -18.623 1.00 71.12 H new ATOM 0 HG3 LYS A 35 7.545 -15.806 -17.773 1.00 71.12 H new ATOM 0 HD2 LYS A 35 5.953 -17.426 -19.804 1.00 3.41 H new ATOM 0 HD3 LYS A 35 7.486 -16.634 -20.109 1.00 3.41 H new ATOM 0 HE2 LYS A 35 8.398 -18.045 -18.121 1.00 1.22 H new ATOM 0 HE3 LYS A 35 6.931 -18.990 -18.282 1.00 1.22 H new ATOM 0 HZ1 LYS A 35 8.739 -19.956 -19.547 1.00 22.40 H new ATOM 0 HZ2 LYS A 35 7.508 -19.440 -20.596 1.00 22.40 H new ATOM 0 HZ3 LYS A 35 8.929 -18.524 -20.441 1.00 22.40 H new ATOM 568 N CYS A 36 2.836 -16.178 -17.013 1.00 62.24 N ATOM 569 CA CYS A 36 1.427 -16.532 -16.898 1.00 32.32 C ATOM 570 C CYS A 36 1.177 -17.947 -17.412 1.00 64.14 C ATOM 571 O CYS A 36 1.411 -18.245 -18.584 1.00 45.43 O ATOM 572 CB CYS A 36 0.564 -15.536 -17.674 1.00 53.14 C ATOM 573 SG CYS A 36 0.640 -13.831 -17.037 1.00 32.25 S ATOM 0 H CYS A 36 3.148 -15.996 -17.967 1.00 62.24 H new ATOM 0 HA CYS A 36 1.154 -16.494 -15.843 1.00 32.32 H new ATOM 0 HB2 CYS A 36 0.877 -15.537 -18.718 1.00 53.14 H new ATOM 0 HB3 CYS A 36 -0.472 -15.875 -17.652 1.00 53.14 H new ATOM 578 N THR A 37 0.700 -18.817 -16.528 1.00 21.24 N ATOM 579 CA THR A 37 0.419 -20.200 -16.891 1.00 25.43 C ATOM 580 C THR A 37 -1.060 -20.398 -17.202 1.00 44.14 C ATOM 581 O THR A 37 -1.423 -21.219 -18.045 1.00 32.15 O ATOM 582 CB THR A 37 0.830 -21.171 -15.767 1.00 14.43 C ATOM 583 OG1 THR A 37 0.439 -20.641 -14.495 1.00 53.52 O ATOM 584 CG2 THR A 37 2.331 -21.412 -15.781 1.00 45.23 C ATOM 0 H THR A 37 0.500 -18.588 -15.554 1.00 21.24 H new ATOM 0 HA THR A 37 1.007 -20.418 -17.783 1.00 25.43 H new ATOM 0 HB THR A 37 0.324 -22.122 -15.936 1.00 14.43 H new ATOM 0 HG1 THR A 37 0.702 -21.264 -13.786 1.00 53.52 H new ATOM 0 HG21 THR A 37 2.596 -22.100 -14.979 1.00 45.23 H new ATOM 0 HG22 THR A 37 2.621 -21.842 -16.739 1.00 45.23 H new ATOM 0 HG23 THR A 37 2.853 -20.466 -15.635 1.00 45.23 H new ATOM 592 N LYS A 38 -1.910 -19.639 -16.519 1.00 22.52 N ATOM 593 CA LYS A 38 -3.351 -19.729 -16.724 1.00 3.14 C ATOM 594 C LYS A 38 -3.978 -18.340 -16.789 1.00 71.23 C ATOM 595 O LYS A 38 -3.384 -17.358 -16.344 1.00 23.41 O ATOM 596 CB LYS A 38 -3.997 -20.539 -15.598 1.00 31.51 C ATOM 597 CG LYS A 38 -4.770 -21.752 -16.088 1.00 3.02 C ATOM 598 CD LYS A 38 -4.130 -23.048 -15.618 1.00 12.21 C ATOM 599 CE LYS A 38 -4.578 -23.412 -14.211 1.00 3.24 C ATOM 600 NZ LYS A 38 -3.437 -23.429 -13.253 1.00 34.00 N ATOM 0 H LYS A 38 -1.626 -18.954 -15.818 1.00 22.52 H new ATOM 0 HA LYS A 38 -3.527 -20.234 -17.674 1.00 3.14 H new ATOM 0 HB2 LYS A 38 -3.221 -20.868 -14.907 1.00 31.51 H new ATOM 0 HB3 LYS A 38 -4.671 -19.892 -15.036 1.00 31.51 H new ATOM 0 HG2 LYS A 38 -5.797 -21.700 -15.727 1.00 3.02 H new ATOM 0 HG3 LYS A 38 -4.814 -21.741 -17.177 1.00 3.02 H new ATOM 0 HD2 LYS A 38 -4.391 -23.854 -16.304 1.00 12.21 H new ATOM 0 HD3 LYS A 38 -3.045 -22.949 -15.641 1.00 12.21 H new ATOM 0 HE2 LYS A 38 -5.327 -22.696 -13.872 1.00 3.24 H new ATOM 0 HE3 LYS A 38 -5.056 -24.391 -14.224 1.00 3.24 H new ATOM 0 HZ1 LYS A 38 -3.783 -23.681 -12.305 1.00 34.00 H new ATOM 0 HZ2 LYS A 38 -2.734 -24.130 -13.563 1.00 34.00 H new ATOM 0 HZ3 LYS A 38 -2.996 -22.488 -13.221 1.00 34.00 H new ATOM 614 N ASP A 39 -5.182 -18.266 -17.346 1.00 10.21 N ATOM 615 CA ASP A 39 -5.891 -16.997 -17.467 1.00 72.33 C ATOM 616 C ASP A 39 -6.462 -16.563 -16.121 1.00 2.21 C ATOM 617 O ASP A 39 -6.678 -17.386 -15.233 1.00 1.14 O ATOM 618 CB ASP A 39 -7.015 -17.114 -18.498 1.00 52.40 C ATOM 619 CG ASP A 39 -7.935 -18.287 -18.222 1.00 65.12 C ATOM 620 OD1 ASP A 39 -8.427 -18.399 -17.080 1.00 42.12 O ATOM 621 OD2 ASP A 39 -8.161 -19.094 -19.148 1.00 71.21 O ATOM 0 H ASP A 39 -5.687 -19.069 -17.721 1.00 10.21 H new ATOM 0 HA ASP A 39 -5.180 -16.241 -17.800 1.00 72.33 H new ATOM 0 HB2 ASP A 39 -7.597 -16.193 -18.502 1.00 52.40 H new ATOM 0 HB3 ASP A 39 -6.582 -17.222 -19.492 1.00 52.40 H new ATOM 626 N ASN A 40 -6.703 -15.264 -15.978 1.00 5.55 N ATOM 627 CA ASN A 40 -7.246 -14.719 -14.739 1.00 35.23 C ATOM 628 C ASN A 40 -6.270 -14.915 -13.583 1.00 62.52 C ATOM 629 O ASN A 40 -6.661 -14.901 -12.417 1.00 53.30 O ATOM 630 CB ASN A 40 -8.584 -15.384 -14.409 1.00 73.40 C ATOM 631 CG ASN A 40 -9.562 -14.426 -13.757 1.00 5.43 C ATOM 632 OD1 ASN A 40 -10.637 -14.159 -14.292 1.00 54.51 O ATOM 633 ND2 ASN A 40 -9.190 -13.902 -12.594 1.00 60.40 N ATOM 0 H ASN A 40 -6.531 -14.569 -16.705 1.00 5.55 H new ATOM 0 HA ASN A 40 -7.403 -13.650 -14.880 1.00 35.23 H new ATOM 0 HB2 ASN A 40 -9.024 -15.781 -15.324 1.00 73.40 H new ATOM 0 HB3 ASN A 40 -8.411 -16.231 -13.744 1.00 73.40 H new ATOM 0 HD21 ASN A 40 -9.806 -13.250 -12.108 1.00 60.40 H new ATOM 0 HD22 ASN A 40 -8.289 -14.152 -12.187 1.00 60.40 H new ATOM 640 N ASN A 41 -4.996 -15.099 -13.917 1.00 13.44 N ATOM 641 CA ASN A 41 -3.963 -15.298 -12.907 1.00 1.21 C ATOM 642 C ASN A 41 -3.898 -14.109 -11.953 1.00 32.01 C ATOM 643 O ASN A 41 -4.764 -13.234 -11.974 1.00 10.14 O ATOM 644 CB ASN A 41 -2.602 -15.505 -13.574 1.00 62.23 C ATOM 645 CG ASN A 41 -1.981 -16.842 -13.217 1.00 45.33 C ATOM 646 OD1 ASN A 41 -2.073 -17.297 -12.077 1.00 70.12 O ATOM 647 ND2 ASN A 41 -1.343 -17.477 -14.193 1.00 65.04 N ATOM 0 H ASN A 41 -4.655 -15.114 -14.878 1.00 13.44 H new ATOM 0 HA ASN A 41 -4.219 -16.188 -12.333 1.00 1.21 H new ATOM 0 HB2 ASN A 41 -2.717 -15.438 -14.656 1.00 62.23 H new ATOM 0 HB3 ASN A 41 -1.928 -14.703 -13.275 1.00 62.23 H new ATOM 0 HD21 ASN A 41 -0.904 -18.380 -14.012 1.00 65.04 H new ATOM 0 HD22 ASN A 41 -1.292 -17.062 -15.123 1.00 65.04 H new ATOM 654 N LYS A 42 -2.866 -14.084 -11.117 1.00 45.32 N ATOM 655 CA LYS A 42 -2.685 -13.002 -10.156 1.00 22.30 C ATOM 656 C LYS A 42 -1.217 -12.599 -10.061 1.00 1.33 C ATOM 657 O LYS A 42 -0.323 -13.436 -10.188 1.00 42.32 O ATOM 658 CB LYS A 42 -3.199 -13.426 -8.778 1.00 43.11 C ATOM 659 CG LYS A 42 -4.209 -12.461 -8.183 1.00 11.33 C ATOM 660 CD LYS A 42 -5.583 -12.635 -8.808 1.00 62.43 C ATOM 661 CE LYS A 42 -6.214 -13.960 -8.407 1.00 4.00 C ATOM 662 NZ LYS A 42 -6.282 -14.116 -6.928 1.00 20.14 N ATOM 0 H LYS A 42 -2.141 -14.801 -11.085 1.00 45.32 H new ATOM 0 HA LYS A 42 -3.258 -12.142 -10.502 1.00 22.30 H new ATOM 0 HB2 LYS A 42 -3.655 -14.413 -8.857 1.00 43.11 H new ATOM 0 HB3 LYS A 42 -2.353 -13.519 -8.097 1.00 43.11 H new ATOM 0 HG2 LYS A 42 -4.275 -12.620 -7.107 1.00 11.33 H new ATOM 0 HG3 LYS A 42 -3.867 -11.437 -8.333 1.00 11.33 H new ATOM 0 HD2 LYS A 42 -6.231 -11.814 -8.500 1.00 62.43 H new ATOM 0 HD3 LYS A 42 -5.499 -12.584 -9.894 1.00 62.43 H new ATOM 0 HE2 LYS A 42 -7.218 -14.026 -8.826 1.00 4.00 H new ATOM 0 HE3 LYS A 42 -5.637 -14.781 -8.833 1.00 4.00 H new ATOM 0 HZ1 LYS A 42 -6.971 -14.857 -6.688 1.00 20.14 H new ATOM 0 HZ2 LYS A 42 -5.345 -14.383 -6.564 1.00 20.14 H new ATOM 0 HZ3 LYS A 42 -6.578 -13.217 -6.497 1.00 20.14 H new ATOM 676 N CYS A 43 -0.975 -11.312 -9.835 1.00 14.34 N ATOM 677 CA CYS A 43 0.384 -10.797 -9.721 1.00 12.30 C ATOM 678 C CYS A 43 0.516 -9.872 -8.514 1.00 71.12 C ATOM 679 O CYS A 43 -0.455 -9.622 -7.800 1.00 14.43 O ATOM 680 CB CYS A 43 0.776 -10.048 -10.996 1.00 61.13 C ATOM 681 SG CYS A 43 0.032 -10.726 -12.515 1.00 2.41 S ATOM 0 H CYS A 43 -1.703 -10.606 -9.727 1.00 14.34 H new ATOM 0 HA CYS A 43 1.056 -11.644 -9.583 1.00 12.30 H new ATOM 0 HB2 CYS A 43 0.483 -9.003 -10.896 1.00 61.13 H new ATOM 0 HB3 CYS A 43 1.861 -10.066 -11.096 1.00 61.13 H new ATOM 686 N THR A 44 1.725 -9.367 -8.293 1.00 5.45 N ATOM 687 CA THR A 44 1.986 -8.471 -7.173 1.00 10.22 C ATOM 688 C THR A 44 2.877 -7.308 -7.595 1.00 31.13 C ATOM 689 O THR A 44 3.812 -7.481 -8.376 1.00 61.24 O ATOM 690 CB THR A 44 2.654 -9.215 -6.001 1.00 75.42 C ATOM 691 OG1 THR A 44 3.022 -10.538 -6.408 1.00 34.25 O ATOM 692 CG2 THR A 44 1.718 -9.289 -4.804 1.00 23.03 C ATOM 0 H THR A 44 2.539 -9.563 -8.875 1.00 5.45 H new ATOM 0 HA THR A 44 1.020 -8.086 -6.846 1.00 10.22 H new ATOM 0 HB THR A 44 3.548 -8.663 -5.710 1.00 75.42 H new ATOM 0 HG1 THR A 44 3.448 -11.004 -5.658 1.00 34.25 H new ATOM 0 HG21 THR A 44 2.211 -9.819 -3.989 1.00 23.03 H new ATOM 0 HG22 THR A 44 1.462 -8.280 -4.479 1.00 23.03 H new ATOM 0 HG23 THR A 44 0.809 -9.821 -5.085 1.00 23.03 H new ATOM 700 N VAL A 45 2.582 -6.122 -7.072 1.00 35.11 N ATOM 701 CA VAL A 45 3.357 -4.930 -7.393 1.00 65.32 C ATOM 702 C VAL A 45 3.611 -4.088 -6.148 1.00 45.23 C ATOM 703 O VAL A 45 2.677 -3.699 -5.448 1.00 34.01 O ATOM 704 CB VAL A 45 2.645 -4.064 -8.449 1.00 71.41 C ATOM 705 CG1 VAL A 45 3.458 -2.815 -8.752 1.00 73.02 C ATOM 706 CG2 VAL A 45 2.395 -4.868 -9.716 1.00 71.31 C ATOM 0 H VAL A 45 1.811 -5.961 -6.424 1.00 35.11 H new ATOM 0 HA VAL A 45 4.310 -5.272 -7.798 1.00 65.32 H new ATOM 0 HB VAL A 45 1.681 -3.752 -8.048 1.00 71.41 H new ATOM 0 HG11 VAL A 45 2.939 -2.216 -9.500 1.00 73.02 H new ATOM 0 HG12 VAL A 45 3.581 -2.231 -7.840 1.00 73.02 H new ATOM 0 HG13 VAL A 45 4.438 -3.102 -9.133 1.00 73.02 H new ATOM 0 HG21 VAL A 45 1.891 -4.241 -10.451 1.00 71.31 H new ATOM 0 HG22 VAL A 45 3.346 -5.211 -10.123 1.00 71.31 H new ATOM 0 HG23 VAL A 45 1.768 -5.729 -9.483 1.00 71.31 H new ATOM 716 N ASP A 46 4.882 -3.809 -5.879 1.00 10.32 N ATOM 717 CA ASP A 46 5.260 -3.010 -4.719 1.00 31.25 C ATOM 718 C ASP A 46 5.872 -1.681 -5.150 1.00 12.14 C ATOM 719 O ASP A 46 6.765 -1.641 -5.996 1.00 65.31 O ATOM 720 CB ASP A 46 6.249 -3.781 -3.843 1.00 0.13 C ATOM 721 CG ASP A 46 6.295 -3.255 -2.421 1.00 64.15 C ATOM 722 OD1 ASP A 46 5.242 -2.811 -1.918 1.00 41.22 O ATOM 723 OD2 ASP A 46 7.385 -3.289 -1.812 1.00 53.21 O ATOM 0 H ASP A 46 5.668 -4.124 -6.448 1.00 10.32 H new ATOM 0 HA ASP A 46 4.359 -2.804 -4.142 1.00 31.25 H new ATOM 0 HB2 ASP A 46 5.972 -4.835 -3.829 1.00 0.13 H new ATOM 0 HB3 ASP A 46 7.244 -3.719 -4.283 1.00 0.13 H new ATOM 728 N THR A 47 5.384 -0.592 -4.563 1.00 32.55 N ATOM 729 CA THR A 47 5.880 0.739 -4.887 1.00 64.31 C ATOM 730 C THR A 47 7.097 1.093 -4.040 1.00 0.41 C ATOM 731 O THR A 47 7.856 2.002 -4.377 1.00 5.24 O ATOM 732 CB THR A 47 4.794 1.810 -4.678 1.00 54.11 C ATOM 733 OG1 THR A 47 3.561 1.190 -4.294 1.00 65.31 O ATOM 734 CG2 THR A 47 4.584 2.623 -5.947 1.00 1.13 C ATOM 0 H THR A 47 4.645 -0.607 -3.860 1.00 32.55 H new ATOM 0 HA THR A 47 6.165 0.723 -5.939 1.00 64.31 H new ATOM 0 HB THR A 47 5.125 2.481 -3.886 1.00 54.11 H new ATOM 0 HG1 THR A 47 2.876 1.878 -4.162 1.00 65.31 H new ATOM 0 HG21 THR A 47 3.812 3.373 -5.775 1.00 1.13 H new ATOM 0 HG22 THR A 47 5.516 3.117 -6.221 1.00 1.13 H new ATOM 0 HG23 THR A 47 4.273 1.962 -6.756 1.00 1.13 H new ATOM 742 N TYR A 48 7.277 0.371 -2.940 1.00 60.30 N ATOM 743 CA TYR A 48 8.401 0.611 -2.043 1.00 65.33 C ATOM 744 C TYR A 48 9.657 -0.099 -2.541 1.00 74.43 C ATOM 745 O TYR A 48 10.756 0.451 -2.491 1.00 33.33 O ATOM 746 CB TYR A 48 8.062 0.139 -0.628 1.00 63.45 C ATOM 747 CG TYR A 48 8.549 1.074 0.455 1.00 53.50 C ATOM 748 CD1 TYR A 48 9.905 1.311 0.639 1.00 24.41 C ATOM 749 CD2 TYR A 48 7.651 1.723 1.294 1.00 41.40 C ATOM 750 CE1 TYR A 48 10.354 2.164 1.628 1.00 0.22 C ATOM 751 CE2 TYR A 48 8.091 2.580 2.285 1.00 74.21 C ATOM 752 CZ TYR A 48 9.443 2.797 2.448 1.00 31.43 C ATOM 753 OH TYR A 48 9.886 3.649 3.434 1.00 72.31 O ATOM 0 H TYR A 48 6.659 -0.386 -2.648 1.00 60.30 H new ATOM 0 HA TYR A 48 8.595 1.683 -2.024 1.00 65.33 H new ATOM 0 HB2 TYR A 48 6.981 0.027 -0.541 1.00 63.45 H new ATOM 0 HB3 TYR A 48 8.499 -0.847 -0.469 1.00 63.45 H new ATOM 0 HD1 TYR A 48 10.621 0.819 -0.003 1.00 24.41 H new ATOM 0 HD2 TYR A 48 6.591 1.555 1.169 1.00 41.40 H new ATOM 0 HE1 TYR A 48 11.412 2.335 1.759 1.00 0.22 H new ATOM 0 HE2 TYR A 48 7.380 3.077 2.928 1.00 74.21 H new ATOM 0 HH TYR A 48 9.118 4.013 3.921 1.00 72.31 H new ATOM 763 N ASN A 49 9.483 -1.326 -3.023 1.00 53.22 N ATOM 764 CA ASN A 49 10.601 -2.113 -3.531 1.00 55.02 C ATOM 765 C ASN A 49 10.613 -2.119 -5.057 1.00 11.32 C ATOM 766 O ASN A 49 11.540 -2.636 -5.678 1.00 4.30 O ATOM 767 CB ASN A 49 10.522 -3.548 -3.005 1.00 53.43 C ATOM 768 CG ASN A 49 10.773 -3.631 -1.512 1.00 41.41 C ATOM 769 OD1 ASN A 49 10.888 -2.610 -0.833 1.00 61.20 O ATOM 770 ND2 ASN A 49 10.860 -4.850 -0.994 1.00 30.22 N ATOM 0 H ASN A 49 8.579 -1.796 -3.072 1.00 53.22 H new ATOM 0 HA ASN A 49 11.525 -1.654 -3.180 1.00 55.02 H new ATOM 0 HB2 ASN A 49 9.538 -3.960 -3.229 1.00 53.43 H new ATOM 0 HB3 ASN A 49 11.253 -4.165 -3.528 1.00 53.43 H new ATOM 0 HD21 ASN A 49 11.029 -4.969 0.005 1.00 30.22 H new ATOM 0 HD22 ASN A 49 10.758 -5.668 -1.595 1.00 30.22 H new ATOM 777 N ASN A 50 9.576 -1.539 -5.654 1.00 24.23 N ATOM 778 CA ASN A 50 9.468 -1.477 -7.107 1.00 32.22 C ATOM 779 C ASN A 50 9.653 -2.859 -7.726 1.00 25.44 C ATOM 780 O ASN A 50 10.124 -2.987 -8.855 1.00 43.44 O ATOM 781 CB ASN A 50 10.506 -0.508 -7.676 1.00 11.23 C ATOM 782 CG ASN A 50 10.289 0.916 -7.201 1.00 32.13 C ATOM 783 OD1 ASN A 50 9.156 1.339 -6.968 1.00 22.51 O ATOM 784 ND2 ASN A 50 11.377 1.663 -7.055 1.00 52.21 N ATOM 0 H ASN A 50 8.800 -1.106 -5.154 1.00 24.23 H new ATOM 0 HA ASN A 50 8.470 -1.117 -7.357 1.00 32.22 H new ATOM 0 HB2 ASN A 50 11.504 -0.837 -7.386 1.00 11.23 H new ATOM 0 HB3 ASN A 50 10.466 -0.535 -8.765 1.00 11.23 H new ATOM 0 HD21 ASN A 50 11.294 2.629 -6.738 1.00 52.21 H new ATOM 0 HD22 ASN A 50 12.296 1.271 -7.260 1.00 52.21 H new ATOM 791 N ALA A 51 9.279 -3.892 -6.977 1.00 44.20 N ATOM 792 CA ALA A 51 9.402 -5.264 -7.453 1.00 31.35 C ATOM 793 C ALA A 51 8.040 -5.838 -7.830 1.00 45.13 C ATOM 794 O ALA A 51 7.063 -5.678 -7.098 1.00 65.35 O ATOM 795 CB ALA A 51 10.067 -6.132 -6.394 1.00 43.05 C ATOM 0 H ALA A 51 8.889 -3.804 -6.039 1.00 44.20 H new ATOM 0 HA ALA A 51 10.025 -5.258 -8.347 1.00 31.35 H new ATOM 0 HB1 ALA A 51 10.153 -7.154 -6.763 1.00 43.05 H new ATOM 0 HB2 ALA A 51 11.061 -5.741 -6.174 1.00 43.05 H new ATOM 0 HB3 ALA A 51 9.465 -6.123 -5.486 1.00 43.05 H new ATOM 801 N VAL A 52 7.983 -6.506 -8.978 1.00 73.01 N ATOM 802 CA VAL A 52 6.741 -7.104 -9.453 1.00 13.10 C ATOM 803 C VAL A 52 6.831 -8.626 -9.459 1.00 55.21 C ATOM 804 O VAL A 52 7.885 -9.195 -9.743 1.00 52.55 O ATOM 805 CB VAL A 52 6.389 -6.616 -10.871 1.00 11.32 C ATOM 806 CG1 VAL A 52 6.360 -5.096 -10.921 1.00 5.34 C ATOM 807 CG2 VAL A 52 7.376 -7.172 -11.886 1.00 21.23 C ATOM 0 H VAL A 52 8.782 -6.647 -9.596 1.00 73.01 H new ATOM 0 HA VAL A 52 5.956 -6.792 -8.764 1.00 13.10 H new ATOM 0 HB VAL A 52 5.395 -6.983 -11.126 1.00 11.32 H new ATOM 0 HG11 VAL A 52 6.110 -4.770 -11.930 1.00 5.34 H new ATOM 0 HG12 VAL A 52 5.610 -4.723 -10.223 1.00 5.34 H new ATOM 0 HG13 VAL A 52 7.339 -4.704 -10.645 1.00 5.34 H new ATOM 0 HG21 VAL A 52 7.112 -6.817 -12.882 1.00 21.23 H new ATOM 0 HG22 VAL A 52 8.383 -6.837 -11.636 1.00 21.23 H new ATOM 0 HG23 VAL A 52 7.342 -8.261 -11.868 1.00 21.23 H new ATOM 817 N ASP A 53 5.718 -9.280 -9.144 1.00 50.21 N ATOM 818 CA ASP A 53 5.670 -10.737 -9.115 1.00 11.03 C ATOM 819 C ASP A 53 4.510 -11.260 -9.957 1.00 3.51 C ATOM 820 O ASP A 53 3.345 -10.991 -9.663 1.00 20.53 O ATOM 821 CB ASP A 53 5.536 -11.235 -7.675 1.00 32.12 C ATOM 822 CG ASP A 53 6.753 -12.014 -7.216 1.00 10.32 C ATOM 823 OD1 ASP A 53 7.688 -11.388 -6.674 1.00 53.43 O ATOM 824 OD2 ASP A 53 6.771 -13.249 -7.399 1.00 23.10 O ATOM 0 H ASP A 53 4.837 -8.824 -8.905 1.00 50.21 H new ATOM 0 HA ASP A 53 6.601 -11.115 -9.537 1.00 11.03 H new ATOM 0 HB2 ASP A 53 5.382 -10.384 -7.012 1.00 32.12 H new ATOM 0 HB3 ASP A 53 4.652 -11.867 -7.593 1.00 32.12 H new ATOM 829 N CYS A 54 4.837 -12.006 -11.007 1.00 4.15 N ATOM 830 CA CYS A 54 3.824 -12.565 -11.893 1.00 63.32 C ATOM 831 C CYS A 54 3.584 -14.040 -11.583 1.00 2.11 C ATOM 832 O CYS A 54 4.529 -14.811 -11.413 1.00 73.13 O ATOM 833 CB CYS A 54 4.249 -12.403 -13.354 1.00 3.20 C ATOM 834 SG CYS A 54 2.863 -12.396 -14.535 1.00 74.34 S ATOM 0 H CYS A 54 5.796 -12.237 -11.265 1.00 4.15 H new ATOM 0 HA CYS A 54 2.894 -12.021 -11.729 1.00 63.32 H new ATOM 0 HB2 CYS A 54 4.806 -11.472 -13.458 1.00 3.20 H new ATOM 0 HB3 CYS A 54 4.931 -13.213 -13.615 1.00 3.20 H new ATOM 839 N ASP A 55 2.315 -14.424 -11.511 1.00 34.25 N ATOM 840 CA ASP A 55 1.949 -15.806 -11.222 1.00 63.21 C ATOM 841 C ASP A 55 2.721 -16.771 -12.117 1.00 44.52 C ATOM 842 O ASP A 55 2.908 -17.938 -11.773 1.00 24.35 O ATOM 843 CB ASP A 55 0.445 -16.009 -11.411 1.00 41.33 C ATOM 844 CG ASP A 55 -0.244 -16.455 -10.137 1.00 2.14 C ATOM 845 OD1 ASP A 55 0.221 -17.439 -9.525 1.00 1.13 O ATOM 846 OD2 ASP A 55 -1.248 -15.820 -9.751 1.00 74.54 O ATOM 0 H ASP A 55 1.522 -13.798 -11.649 1.00 34.25 H new ATOM 0 HA ASP A 55 2.208 -16.014 -10.184 1.00 63.21 H new ATOM 0 HB2 ASP A 55 -0.004 -15.078 -11.756 1.00 41.33 H new ATOM 0 HB3 ASP A 55 0.277 -16.752 -12.191 1.00 41.33 H new TER 851 ASP A 55